data_30866 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30866 _Entry.Title ; Structure of the cryptic HMA domain of the human copper transporter ATP7A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-21 _Entry.Accession_date 2021-02-21 _Entry.Last_release_date 2021-03-22 _Entry.Original_release_date 2021-03-22 _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 NMR' _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 W. Lee W. . . . 30866 2 E. Uhlemann E. E. . . 30866 3 M. Tonelli M. . . . 30866 4 O. Dmitriev O. Y. . . 30866 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ATP7A . 30866 'METAL TRANSPORT' . 30866 'copper transport' . 30866 'heavy metal associated domain' . 30866 'membrane transporter' . 30866 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30866 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 141 30866 '15N chemical shifts' 66 30866 '1H chemical shifts' 66 30866 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 . . 2022-04-11 2021-02-21 update BMRB 'update entry citation' 30866 1 . . 2021-09-07 2021-02-21 original author 'original release' 30866 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LU8 'BMRB Entry Tracking System' 30866 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30866 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34461106 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; At sixes and sevens: a cryptic domain in the metal binding chain of the human copper transporter ATP7A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 120 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 4600 _Citation.Page_last 4607 _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 E. Uhlemann E. E. . . 30866 1 2 W. Lee W. . . . 30866 1 3 M. Tonelli M. . . . 30866 1 4 O. Dmitriev O. Y. . . 30866 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30866 _Assembly.ID 1 _Assembly.Name 'Copper-transporting ATPase 1 (E.C.7.2.2.8)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30866 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30866 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGHMTDTLFLTVTASLTLPW DHIQSTLLKTKGVTDIKIYP QKRTVAVTIIPSIVNANQIK ELVPELSLDTGTLEKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 7.2.2.8 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8367.748 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Copper pump 1' common 30866 1 'Menkes disease-associated protein' common 30866 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 . ALA . 30866 1 2 . GLY . 30866 1 3 . HIS . 30866 1 4 . MET . 30866 1 5 . THR . 30866 1 6 . ASP . 30866 1 7 . THR . 30866 1 8 . LEU . 30866 1 9 . PHE . 30866 1 10 . LEU . 30866 1 11 . THR . 30866 1 12 . VAL . 30866 1 13 . THR . 30866 1 14 . ALA . 30866 1 15 . SER . 30866 1 16 . LEU . 30866 1 17 . THR . 30866 1 18 . LEU . 30866 1 19 . PRO . 30866 1 20 . TRP . 30866 1 21 . ASP . 30866 1 22 . HIS . 30866 1 23 . ILE . 30866 1 24 . GLN . 30866 1 25 . SER . 30866 1 26 . THR . 30866 1 27 . LEU . 30866 1 28 . LEU . 30866 1 29 . LYS . 30866 1 30 . THR . 30866 1 31 . LYS . 30866 1 32 . GLY . 30866 1 33 . VAL . 30866 1 34 . THR . 30866 1 35 . ASP . 30866 1 36 . ILE . 30866 1 37 . LYS . 30866 1 38 . ILE . 30866 1 39 . TYR . 30866 1 40 . PRO . 30866 1 41 . GLN . 30866 1 42 . LYS . 30866 1 43 . ARG . 30866 1 44 . THR . 30866 1 45 . VAL . 30866 1 46 . ALA . 30866 1 47 . VAL . 30866 1 48 . THR . 30866 1 49 . ILE . 30866 1 50 . ILE . 30866 1 51 . PRO . 30866 1 52 . SER . 30866 1 53 . ILE . 30866 1 54 . VAL . 30866 1 55 . ASN . 30866 1 56 . ALA . 30866 1 57 . ASN . 30866 1 58 . GLN . 30866 1 59 . ILE . 30866 1 60 . LYS . 30866 1 61 . GLU . 30866 1 62 . LEU . 30866 1 63 . VAL . 30866 1 64 . PRO . 30866 1 65 . GLU . 30866 1 66 . LEU . 30866 1 67 . SER . 30866 1 68 . LEU . 30866 1 69 . ASP . 30866 1 70 . THR . 30866 1 71 . GLY . 30866 1 72 . THR . 30866 1 73 . LEU . 30866 1 74 . GLU . 30866 1 75 . LYS . 30866 1 76 . LYS . 30866 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 . ALA 1 1 30866 1 . GLY 2 2 30866 1 . HIS 3 3 30866 1 . MET 4 4 30866 1 . THR 5 5 30866 1 . ASP 6 6 30866 1 . THR 7 7 30866 1 . LEU 8 8 30866 1 . PHE 9 9 30866 1 . LEU 10 10 30866 1 . THR 11 11 30866 1 . VAL 12 12 30866 1 . THR 13 13 30866 1 . ALA 14 14 30866 1 . SER 15 15 30866 1 . LEU 16 16 30866 1 . THR 17 17 30866 1 . LEU 18 18 30866 1 . PRO 19 19 30866 1 . TRP 20 20 30866 1 . ASP 21 21 30866 1 . HIS 22 22 30866 1 . ILE 23 23 30866 1 . GLN 24 24 30866 1 . SER 25 25 30866 1 . THR 26 26 30866 1 . LEU 27 27 30866 1 . LEU 28 28 30866 1 . LYS 29 29 30866 1 . THR 30 30 30866 1 . LYS 31 31 30866 1 . GLY 32 32 30866 1 . VAL 33 33 30866 1 . THR 34 34 30866 1 . ASP 35 35 30866 1 . ILE 36 36 30866 1 . LYS 37 37 30866 1 . ILE 38 38 30866 1 . TYR 39 39 30866 1 . PRO 40 40 30866 1 . GLN 41 41 30866 1 . LYS 42 42 30866 1 . ARG 43 43 30866 1 . THR 44 44 30866 1 . VAL 45 45 30866 1 . ALA 46 46 30866 1 . VAL 47 47 30866 1 . THR 48 48 30866 1 . ILE 49 49 30866 1 . ILE 50 50 30866 1 . PRO 51 51 30866 1 . SER 52 52 30866 1 . ILE 53 53 30866 1 . VAL 54 54 30866 1 . ASN 55 55 30866 1 . ALA 56 56 30866 1 . ASN 57 57 30866 1 . GLN 58 58 30866 1 . ILE 59 59 30866 1 . LYS 60 60 30866 1 . GLU 61 61 30866 1 . LEU 62 62 30866 1 . VAL 63 63 30866 1 . PRO 64 64 30866 1 . GLU 65 65 30866 1 . LEU 66 66 30866 1 . SER 67 67 30866 1 . LEU 68 68 30866 1 . ASP 69 69 30866 1 . THR 70 70 30866 1 . GLY 71 71 30866 1 . THR 72 72 30866 1 . LEU 73 73 30866 1 . GLU 74 74 30866 1 . LYS 75 75 30866 1 . LYS 76 76 30866 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 30866 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'ATP7A, MC1, MNK' . 30866 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 30866 _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' . . 562 Escherichia coli 'Arctic Express DE3' . . . . . pTYB12 . . . 30866 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30866 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.35 mM [U-13C; U-15N] HMA2A, 50 mM HEPES, 150 mM sodium chloride, 5 mM TCEP, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HMA2A '[U-13C; U-15N]' . . 1 $entity_1 . . 0.35 . . mM 0.02 . . . 30866 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM 1 . . . 30866 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 1 . . . 30866 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 30866 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 30866 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 210 10 mM 30866 1 pH 7.4 0.02 pH 30866 1 pressure 1 . atm 30866 1 temperature 298 0.1 K 30866 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30866 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30866 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30866 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30866 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30866 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30866 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30866 _Software.ID 3 _Software.Type . _Software.Name APES _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Lee . . 30866 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30866 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30866 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 30866 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30866 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30866 _Software.ID 5 _Software.Type . _Software.Name I-PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley' . . 30866 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30866 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30866 _Software.ID 6 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30866 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30866 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30866 _Software.ID 7 _Software.Type . _Software.Name PONDEROSA-C/S _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Stark, Markley' . . 30866 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30866 7 stop_ save_ save_software_8 _Software.Sf_category software _Software.Sf_framecode software_8 _Software.Entry_ID 30866 _Software.ID 8 _Software.Type . _Software.Name AUDANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Petit, Cornilescu, Stark, Markley' . . 30866 8 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30866 8 stop_ save_ save_software_9 _Software.Sf_category software _Software.Sf_framecode software_9 _Software.Entry_ID 30866 _Software.ID 9 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30866 9 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30866 9 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 30866 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30866 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30866 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30866 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 900 . . . 30866 1 2 NMR_spectrometer_2 Varian 'Uniform NMR System' . 600 . . . 30866 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 600 . . . 30866 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 30866 _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 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30866 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30866 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30866 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30866 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30866 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 30866 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 30866 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30866 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30866 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 30866 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30866 1 2 '3D HNCA' . . . 30866 1 3 '3D HNCACB' . . . 30866 1 4 '3D 1H-15N NOESY' . . . 30866 1 5 '3D CBCA(CO)NH' . . . 30866 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 4 4 MET CA C 13 55.844 0.02 . . . . . . A 4 MET CA . 30866 1 2 . 1 . 1 4 4 MET CB C 13 32.870 0.00 . . . . . . A 4 MET CB . 30866 1 3 . 1 . 1 5 5 THR H H 1 7.836 0.01 . . . . . . A 5 THR H . 30866 1 4 . 1 . 1 5 5 THR CA C 13 59.961 0.07 . . . . . . A 5 THR CA . 30866 1 5 . 1 . 1 5 5 THR CB C 13 72.223 0.08 . . . . . . A 5 THR CB . 30866 1 6 . 1 . 1 5 5 THR N N 15 110.440 0.09 . . . . . . A 5 THR N . 30866 1 7 . 1 . 1 6 6 ASP H H 1 8.876 0.01 . . . . . . A 6 ASP H . 30866 1 8 . 1 . 1 6 6 ASP CA C 13 53.127 0.06 . . . . . . A 6 ASP CA . 30866 1 9 . 1 . 1 6 6 ASP CB C 13 44.875 0.04 . . . . . . A 6 ASP CB . 30866 1 10 . 1 . 1 6 6 ASP N N 15 119.629 0.10 . . . . . . A 6 ASP N . 30866 1 11 . 1 . 1 7 7 THR H H 1 8.447 0.01 . . . . . . A 7 THR H . 30866 1 12 . 1 . 1 7 7 THR CA C 13 62.203 0.07 . . . . . . A 7 THR CA . 30866 1 13 . 1 . 1 7 7 THR CB C 13 70.707 0.06 . . . . . . A 7 THR CB . 30866 1 14 . 1 . 1 7 7 THR N N 15 117.830 0.06 . . . . . . A 7 THR N . 30866 1 15 . 1 . 1 8 8 LEU H H 1 9.125 0.01 . . . . . . A 8 LEU H . 30866 1 16 . 1 . 1 8 8 LEU CA C 13 52.862 0.06 . . . . . . A 8 LEU CA . 30866 1 17 . 1 . 1 8 8 LEU CB C 13 44.010 0.04 . . . . . . A 8 LEU CB . 30866 1 18 . 1 . 1 8 8 LEU N N 15 127.400 0.04 . . . . . . A 8 LEU N . 30866 1 19 . 1 . 1 9 9 PHE H H 1 8.826 0.01 . . . . . . A 9 PHE H . 30866 1 20 . 1 . 1 9 9 PHE CA C 13 57.320 0.08 . . . . . . A 9 PHE CA . 30866 1 21 . 1 . 1 9 9 PHE CB C 13 39.952 0.01 . . . . . . A 9 PHE CB . 30866 1 22 . 1 . 1 9 9 PHE N N 15 121.798 0.04 . . . . . . A 9 PHE N . 30866 1 23 . 1 . 1 10 10 LEU H H 1 9.192 0.01 . . . . . . A 10 LEU H . 30866 1 24 . 1 . 1 10 10 LEU CA C 13 53.771 0.05 . . . . . . A 10 LEU CA . 30866 1 25 . 1 . 1 10 10 LEU CB C 13 44.869 0.04 . . . . . . A 10 LEU CB . 30866 1 26 . 1 . 1 10 10 LEU N N 15 123.646 0.05 . . . . . . A 10 LEU N . 30866 1 27 . 1 . 1 11 11 THR H H 1 9.147 0.01 . . . . . . A 11 THR H . 30866 1 28 . 1 . 1 11 11 THR CA C 13 60.562 0.06 . . . . . . A 11 THR CA . 30866 1 29 . 1 . 1 11 11 THR CB C 13 71.324 0.01 . . . . . . A 11 THR CB . 30866 1 30 . 1 . 1 11 11 THR N N 15 116.137 0.06 . . . . . . A 11 THR N . 30866 1 31 . 1 . 1 12 12 VAL H H 1 8.253 0.01 . . . . . . A 12 VAL H . 30866 1 32 . 1 . 1 12 12 VAL CA C 13 61.565 0.10 . . . . . . A 12 VAL CA . 30866 1 33 . 1 . 1 12 12 VAL CB C 13 33.262 0.07 . . . . . . A 12 VAL CB . 30866 1 34 . 1 . 1 12 12 VAL N N 15 122.447 0.09 . . . . . . A 12 VAL N . 30866 1 35 . 1 . 1 13 13 THR H H 1 8.430 0.01 . . . . . . A 13 THR H . 30866 1 36 . 1 . 1 13 13 THR CA C 13 62.823 0.02 . . . . . . A 13 THR CA . 30866 1 37 . 1 . 1 13 13 THR CB C 13 69.483 0.00 . . . . . . A 13 THR CB . 30866 1 38 . 1 . 1 13 13 THR N N 15 120.394 0.04 . . . . . . A 13 THR N . 30866 1 39 . 1 . 1 15 15 SER CA C 13 57.190 0.04 . . . . . . A 15 SER CA . 30866 1 40 . 1 . 1 15 15 SER CB C 13 65.124 0.00 . . . . . . A 15 SER CB . 30866 1 41 . 1 . 1 16 16 LEU H H 1 8.668 0.00 . . . . . . A 16 LEU H . 30866 1 42 . 1 . 1 16 16 LEU CA C 13 55.651 0.11 . . . . . . A 16 LEU CA . 30866 1 43 . 1 . 1 16 16 LEU CB C 13 42.922 0.00 . . . . . . A 16 LEU CB . 30866 1 44 . 1 . 1 16 16 LEU N N 15 125.228 0.05 . . . . . . A 16 LEU N . 30866 1 45 . 1 . 1 17 17 THR CA C 13 61.775 0.00 . . . . . . A 17 THR CA . 30866 1 46 . 1 . 1 17 17 THR CB C 13 69.343 0.00 . . . . . . A 17 THR CB . 30866 1 47 . 1 . 1 18 18 LEU H H 1 7.564 0.00 . . . . . . A 18 LEU H . 30866 1 48 . 1 . 1 18 18 LEU CA C 13 52.274 0.00 . . . . . . A 18 LEU CA . 30866 1 49 . 1 . 1 18 18 LEU CB C 13 42.726 0.00 . . . . . . A 18 LEU CB . 30866 1 50 . 1 . 1 18 18 LEU N N 15 125.056 0.04 . . . . . . A 18 LEU N . 30866 1 51 . 1 . 1 19 19 PRO CA C 13 61.849 0.02 . . . . . . A 19 PRO CA . 30866 1 52 . 1 . 1 19 19 PRO CB C 13 30.281 0.36 . . . . . . A 19 PRO CB . 30866 1 53 . 1 . 1 20 20 TRP H H 1 8.077 0.01 . . . . . . A 20 TRP H . 30866 1 54 . 1 . 1 20 20 TRP HE1 H 1 10.362 0.01 . . . . . . A 20 TRP HE1 . 30866 1 55 . 1 . 1 20 20 TRP CA C 13 60.306 0.05 . . . . . . A 20 TRP CA . 30866 1 56 . 1 . 1 20 20 TRP CB C 13 30.809 0.00 . . . . . . A 20 TRP CB . 30866 1 57 . 1 . 1 20 20 TRP N N 15 123.520 0.06 . . . . . . A 20 TRP N . 30866 1 58 . 1 . 1 20 20 TRP NE1 N 15 129.251 0.12 . . . . . . A 20 TRP NE1 . 30866 1 59 . 1 . 1 21 21 ASP H H 1 8.823 0.01 . . . . . . A 21 ASP H . 30866 1 60 . 1 . 1 21 21 ASP CA C 13 57.407 0.00 . . . . . . A 21 ASP CA . 30866 1 61 . 1 . 1 21 21 ASP CB C 13 39.755 0.00 . . . . . . A 21 ASP CB . 30866 1 62 . 1 . 1 21 21 ASP N N 15 116.628 0.05 . . . . . . A 21 ASP N . 30866 1 63 . 1 . 1 22 22 HIS H H 1 7.961 0.01 . . . . . . A 22 HIS H . 30866 1 64 . 1 . 1 22 22 HIS CA C 13 59.246 0.06 . . . . . . A 22 HIS CA . 30866 1 65 . 1 . 1 22 22 HIS CB C 13 30.994 0.00 . . . . . . A 22 HIS CB . 30866 1 66 . 1 . 1 22 22 HIS N N 15 118.475 0.01 . . . . . . A 22 HIS N . 30866 1 67 . 1 . 1 23 23 ILE H H 1 7.832 0.01 . . . . . . A 23 ILE H . 30866 1 68 . 1 . 1 23 23 ILE CA C 13 65.372 0.09 . . . . . . A 23 ILE CA . 30866 1 69 . 1 . 1 23 23 ILE CB C 13 38.068 0.08 . . . . . . A 23 ILE CB . 30866 1 70 . 1 . 1 23 23 ILE N N 15 121.785 0.05 . . . . . . A 23 ILE N . 30866 1 71 . 1 . 1 24 24 GLN H H 1 8.498 0.01 . . . . . . A 24 GLN H . 30866 1 72 . 1 . 1 24 24 GLN CA C 13 60.157 0.07 . . . . . . A 24 GLN CA . 30866 1 73 . 1 . 1 24 24 GLN CB C 13 29.054 0.03 . . . . . . A 24 GLN CB . 30866 1 74 . 1 . 1 24 24 GLN N N 15 117.675 0.04 . . . . . . A 24 GLN N . 30866 1 75 . 1 . 1 25 25 SER H H 1 8.011 0.00 . . . . . . A 25 SER H . 30866 1 76 . 1 . 1 25 25 SER CA C 13 61.574 0.04 . . . . . . A 25 SER CA . 30866 1 77 . 1 . 1 25 25 SER CB C 13 62.862 0.01 . . . . . . A 25 SER CB . 30866 1 78 . 1 . 1 25 25 SER N N 15 112.499 0.07 . . . . . . A 25 SER N . 30866 1 79 . 1 . 1 26 26 THR H H 1 7.959 0.01 . . . . . . A 26 THR H . 30866 1 80 . 1 . 1 26 26 THR CA C 13 66.708 0.01 . . . . . . A 26 THR CA . 30866 1 81 . 1 . 1 26 26 THR CB C 13 68.752 0.00 . . . . . . A 26 THR CB . 30866 1 82 . 1 . 1 26 26 THR N N 15 117.051 0.04 . . . . . . A 26 THR N . 30866 1 83 . 1 . 1 27 27 LEU H H 1 7.964 0.01 . . . . . . A 27 LEU H . 30866 1 84 . 1 . 1 27 27 LEU CA C 13 58.111 0.05 . . . . . . A 27 LEU CA . 30866 1 85 . 1 . 1 27 27 LEU CB C 13 41.949 0.09 . . . . . . A 27 LEU CB . 30866 1 86 . 1 . 1 27 27 LEU N N 15 120.301 0.03 . . . . . . A 27 LEU N . 30866 1 87 . 1 . 1 28 28 LEU H H 1 8.277 0.01 . . . . . . A 28 LEU H . 30866 1 88 . 1 . 1 28 28 LEU CA C 13 57.292 0.12 . . . . . . A 28 LEU CA . 30866 1 89 . 1 . 1 28 28 LEU CB C 13 41.754 0.13 . . . . . . A 28 LEU CB . 30866 1 90 . 1 . 1 28 28 LEU N N 15 117.018 0.05 . . . . . . A 28 LEU N . 30866 1 91 . 1 . 1 29 29 LYS H H 1 7.148 0.00 . . . . . . A 29 LYS H . 30866 1 92 . 1 . 1 29 29 LYS CA C 13 56.297 0.06 . . . . . . A 29 LYS CA . 30866 1 93 . 1 . 1 29 29 LYS CB C 13 32.508 0.05 . . . . . . A 29 LYS CB . 30866 1 94 . 1 . 1 29 29 LYS N N 15 115.517 0.04 . . . . . . A 29 LYS N . 30866 1 95 . 1 . 1 30 30 THR H H 1 7.609 0.01 . . . . . . A 30 THR H . 30866 1 96 . 1 . 1 30 30 THR CA C 13 63.504 0.02 . . . . . . A 30 THR CA . 30866 1 97 . 1 . 1 30 30 THR CB C 13 69.135 0.06 . . . . . . A 30 THR CB . 30866 1 98 . 1 . 1 30 30 THR N N 15 119.788 0.03 . . . . . . A 30 THR N . 30866 1 99 . 1 . 1 31 31 LYS H H 1 8.627 0.00 . . . . . . A 31 LYS H . 30866 1 100 . 1 . 1 31 31 LYS CA C 13 58.164 0.05 . . . . . . A 31 LYS CA . 30866 1 101 . 1 . 1 31 31 LYS CB C 13 31.770 0.03 . . . . . . A 31 LYS CB . 30866 1 102 . 1 . 1 31 31 LYS N N 15 129.878 0.05 . . . . . . A 31 LYS N . 30866 1 103 . 1 . 1 32 32 GLY H H 1 8.617 0.01 . . . . . . A 32 GLY H . 30866 1 104 . 1 . 1 32 32 GLY CA C 13 45.528 0.05 . . . . . . A 32 GLY CA . 30866 1 105 . 1 . 1 32 32 GLY N N 15 111.075 0.06 . . . . . . A 32 GLY N . 30866 1 106 . 1 . 1 33 33 VAL H H 1 7.557 0.01 . . . . . . A 33 VAL H . 30866 1 107 . 1 . 1 33 33 VAL CA C 13 62.214 0.06 . . . . . . A 33 VAL CA . 30866 1 108 . 1 . 1 33 33 VAL CB C 13 31.717 0.03 . . . . . . A 33 VAL CB . 30866 1 109 . 1 . 1 33 33 VAL N N 15 119.872 0.07 . . . . . . A 33 VAL N . 30866 1 110 . 1 . 1 34 34 THR H H 1 8.964 0.01 . . . . . . A 34 THR H . 30866 1 111 . 1 . 1 34 34 THR CA C 13 61.933 0.09 . . . . . . A 34 THR CA . 30866 1 112 . 1 . 1 34 34 THR CB C 13 68.709 0.05 . . . . . . A 34 THR CB . 30866 1 113 . 1 . 1 34 34 THR N N 15 118.783 0.04 . . . . . . A 34 THR N . 30866 1 114 . 1 . 1 35 35 ASP H H 1 7.480 0.01 . . . . . . A 35 ASP H . 30866 1 115 . 1 . 1 35 35 ASP CA C 13 54.531 0.07 . . . . . . A 35 ASP CA . 30866 1 116 . 1 . 1 35 35 ASP CB C 13 44.153 0.05 . . . . . . A 35 ASP CB . 30866 1 117 . 1 . 1 35 35 ASP N N 15 119.711 0.05 . . . . . . A 35 ASP N . 30866 1 118 . 1 . 1 36 36 ILE H H 1 8.294 0.00 . . . . . . A 36 ILE H . 30866 1 119 . 1 . 1 36 36 ILE CA C 13 59.575 0.05 . . . . . . A 36 ILE CA . 30866 1 120 . 1 . 1 36 36 ILE CB C 13 41.790 0.06 . . . . . . A 36 ILE CB . 30866 1 121 . 1 . 1 36 36 ILE N N 15 119.931 0.05 . . . . . . A 36 ILE N . 30866 1 122 . 1 . 1 37 37 LYS H H 1 8.742 0.01 . . . . . . A 37 LYS H . 30866 1 123 . 1 . 1 37 37 LYS CA C 13 54.992 0.07 . . . . . . A 37 LYS CA . 30866 1 124 . 1 . 1 37 37 LYS CB C 13 36.088 0.01 . . . . . . A 37 LYS CB . 30866 1 125 . 1 . 1 37 37 LYS N N 15 125.588 0.05 . . . . . . A 37 LYS N . 30866 1 126 . 1 . 1 38 38 ILE H H 1 8.406 0.01 . . . . . . A 38 ILE H . 30866 1 127 . 1 . 1 38 38 ILE CA C 13 60.471 0.06 . . . . . . A 38 ILE CA . 30866 1 128 . 1 . 1 38 38 ILE CB C 13 39.365 0.00 . . . . . . A 38 ILE CB . 30866 1 129 . 1 . 1 38 38 ILE N N 15 122.560 0.03 . . . . . . A 38 ILE N . 30866 1 130 . 1 . 1 39 39 TYR H H 1 8.540 0.01 . . . . . . A 39 TYR H . 30866 1 131 . 1 . 1 39 39 TYR CA C 13 54.649 0.00 . . . . . . A 39 TYR CA . 30866 1 132 . 1 . 1 39 39 TYR CB C 13 38.833 0.00 . . . . . . A 39 TYR CB . 30866 1 133 . 1 . 1 39 39 TYR N N 15 125.434 0.08 . . . . . . A 39 TYR N . 30866 1 134 . 1 . 1 40 40 PRO CA C 13 61.285 0.00 . . . . . . A 40 PRO CA . 30866 1 135 . 1 . 1 40 40 PRO CB C 13 32.730 0.00 . . . . . . A 40 PRO CB . 30866 1 136 . 1 . 1 41 41 GLN H H 1 8.307 0.01 . . . . . . A 41 GLN H . 30866 1 137 . 1 . 1 41 41 GLN CA C 13 56.384 0.00 . . . . . . A 41 GLN CA . 30866 1 138 . 1 . 1 41 41 GLN CB C 13 38.509 0.07 . . . . . . A 41 GLN CB . 30866 1 139 . 1 . 1 41 41 GLN N N 15 125.801 0.12 . . . . . . A 41 GLN N . 30866 1 140 . 1 . 1 42 42 LYS H H 1 8.313 0.01 . . . . . . A 42 LYS H . 30866 1 141 . 1 . 1 42 42 LYS CA C 13 56.245 0.05 . . . . . . A 42 LYS CA . 30866 1 142 . 1 . 1 42 42 LYS CB C 13 32.976 0.11 . . . . . . A 42 LYS CB . 30866 1 143 . 1 . 1 42 42 LYS N N 15 125.668 0.10 . . . . . . A 42 LYS N . 30866 1 144 . 1 . 1 43 43 ARG H H 1 8.011 0.00 . . . . . . A 43 ARG H . 30866 1 145 . 1 . 1 43 43 ARG CA C 13 57.617 0.03 . . . . . . A 43 ARG CA . 30866 1 146 . 1 . 1 43 43 ARG CB C 13 32.810 0.71 . . . . . . A 43 ARG CB . 30866 1 147 . 1 . 1 43 43 ARG N N 15 128.916 0.05 . . . . . . A 43 ARG N . 30866 1 148 . 1 . 1 44 44 THR H H 1 7.516 0.01 . . . . . . A 44 THR H . 30866 1 149 . 1 . 1 44 44 THR CA C 13 61.337 0.11 . . . . . . A 44 THR CA . 30866 1 150 . 1 . 1 44 44 THR CB C 13 73.228 0.03 . . . . . . A 44 THR CB . 30866 1 151 . 1 . 1 44 44 THR N N 15 110.729 0.07 . . . . . . A 44 THR N . 30866 1 152 . 1 . 1 45 45 VAL H H 1 9.362 0.01 . . . . . . A 45 VAL H . 30866 1 153 . 1 . 1 45 45 VAL CA C 13 59.969 0.05 . . . . . . A 45 VAL CA . 30866 1 154 . 1 . 1 45 45 VAL CB C 13 35.008 0.07 . . . . . . A 45 VAL CB . 30866 1 155 . 1 . 1 45 45 VAL N N 15 123.906 0.05 . . . . . . A 45 VAL N . 30866 1 156 . 1 . 1 46 46 ALA H H 1 9.343 0.01 . . . . . . A 46 ALA H . 30866 1 157 . 1 . 1 46 46 ALA CA C 13 49.884 0.04 . . . . . . A 46 ALA CA . 30866 1 158 . 1 . 1 46 46 ALA CB C 13 21.267 0.02 . . . . . . A 46 ALA CB . 30866 1 159 . 1 . 1 46 46 ALA N N 15 129.889 0.06 . . . . . . A 46 ALA N . 30866 1 160 . 1 . 1 47 47 VAL H H 1 9.334 0.01 . . . . . . A 47 VAL H . 30866 1 161 . 1 . 1 47 47 VAL CA C 13 60.617 0.07 . . . . . . A 47 VAL CA . 30866 1 162 . 1 . 1 47 47 VAL CB C 13 34.395 0.00 . . . . . . A 47 VAL CB . 30866 1 163 . 1 . 1 47 47 VAL N N 15 125.807 0.04 . . . . . . A 47 VAL N . 30866 1 164 . 1 . 1 48 48 THR H H 1 8.970 0.01 . . . . . . A 48 THR H . 30866 1 165 . 1 . 1 48 48 THR CA C 13 62.859 0.05 . . . . . . A 48 THR CA . 30866 1 166 . 1 . 1 48 48 THR CB C 13 69.094 0.04 . . . . . . A 48 THR CB . 30866 1 167 . 1 . 1 48 48 THR N N 15 126.839 0.05 . . . . . . A 48 THR N . 30866 1 168 . 1 . 1 49 49 ILE H H 1 9.108 0.02 . . . . . . A 49 ILE H . 30866 1 169 . 1 . 1 49 49 ILE CA C 13 58.312 0.02 . . . . . . A 49 ILE CA . 30866 1 170 . 1 . 1 49 49 ILE CB C 13 42.295 0.04 . . . . . . A 49 ILE CB . 30866 1 171 . 1 . 1 49 49 ILE N N 15 119.530 0.05 . . . . . . A 49 ILE N . 30866 1 172 . 1 . 1 50 50 ILE H H 1 8.474 0.01 . . . . . . A 50 ILE H . 30866 1 173 . 1 . 1 50 50 ILE CA C 13 58.443 0.00 . . . . . . A 50 ILE CA . 30866 1 174 . 1 . 1 50 50 ILE CB C 13 38.644 0.00 . . . . . . A 50 ILE CB . 30866 1 175 . 1 . 1 50 50 ILE N N 15 121.996 0.04 . . . . . . A 50 ILE N . 30866 1 176 . 1 . 1 51 51 PRO CA C 13 64.489 0.00 . . . . . . A 51 PRO CA . 30866 1 177 . 1 . 1 51 51 PRO CB C 13 32.063 0.00 . . . . . . A 51 PRO CB . 30866 1 178 . 1 . 1 52 52 SER H H 1 7.656 0.01 . . . . . . A 52 SER H . 30866 1 179 . 1 . 1 52 52 SER CA C 13 59.489 0.07 . . . . . . A 52 SER CA . 30866 1 180 . 1 . 1 52 52 SER CB C 13 62.549 0.03 . . . . . . A 52 SER CB . 30866 1 181 . 1 . 1 52 52 SER N N 15 110.196 0.05 . . . . . . A 52 SER N . 30866 1 182 . 1 . 1 53 53 ILE H H 1 8.228 0.01 . . . . . . A 53 ILE H . 30866 1 183 . 1 . 1 53 53 ILE CA C 13 62.596 0.00 . . . . . . A 53 ILE CA . 30866 1 184 . 1 . 1 53 53 ILE CB C 13 39.954 0.05 . . . . . . A 53 ILE CB . 30866 1 185 . 1 . 1 53 53 ILE N N 15 121.847 0.05 . . . . . . A 53 ILE N . 30866 1 186 . 1 . 1 54 54 VAL H H 1 8.061 0.01 . . . . . . A 54 VAL H . 30866 1 187 . 1 . 1 54 54 VAL CA C 13 59.506 0.05 . . . . . . A 54 VAL CA . 30866 1 188 . 1 . 1 54 54 VAL CB C 13 35.638 0.08 . . . . . . A 54 VAL CB . 30866 1 189 . 1 . 1 54 54 VAL N N 15 120.946 0.04 . . . . . . A 54 VAL N . 30866 1 190 . 1 . 1 55 55 ASN H H 1 7.751 0.00 . . . . . . A 55 ASN H . 30866 1 191 . 1 . 1 55 55 ASN CA C 13 50.785 0.06 . . . . . . A 55 ASN CA . 30866 1 192 . 1 . 1 55 55 ASN CB C 13 41.474 0.02 . . . . . . A 55 ASN CB . 30866 1 193 . 1 . 1 55 55 ASN N N 15 118.767 0.05 . . . . . . A 55 ASN N . 30866 1 194 . 1 . 1 56 56 ALA H H 1 8.896 0.01 . . . . . . A 56 ALA H . 30866 1 195 . 1 . 1 56 56 ALA CA C 13 55.454 0.05 . . . . . . A 56 ALA CA . 30866 1 196 . 1 . 1 56 56 ALA CB C 13 19.107 0.06 . . . . . . A 56 ALA CB . 30866 1 197 . 1 . 1 56 56 ALA N N 15 120.923 0.05 . . . . . . A 56 ALA N . 30866 1 198 . 1 . 1 57 57 ASN H H 1 8.343 0.01 . . . . . . A 57 ASN H . 30866 1 199 . 1 . 1 57 57 ASN CA C 13 56.293 0.13 . . . . . . A 57 ASN CA . 30866 1 200 . 1 . 1 57 57 ASN CB C 13 37.666 0.04 . . . . . . A 57 ASN CB . 30866 1 201 . 1 . 1 57 57 ASN N N 15 115.777 0.06 . . . . . . A 57 ASN N . 30866 1 202 . 1 . 1 58 58 GLN H H 1 8.025 0.01 . . . . . . A 58 GLN H . 30866 1 203 . 1 . 1 58 58 GLN CA C 13 58.623 0.03 . . . . . . A 58 GLN CA . 30866 1 204 . 1 . 1 58 58 GLN CB C 13 29.187 0.04 . . . . . . A 58 GLN CB . 30866 1 205 . 1 . 1 58 58 GLN N N 15 119.827 0.07 . . . . . . A 58 GLN N . 30866 1 206 . 1 . 1 59 59 ILE H H 1 7.618 0.01 . . . . . . A 59 ILE H . 30866 1 207 . 1 . 1 59 59 ILE CA C 13 62.917 0.06 . . . . . . A 59 ILE CA . 30866 1 208 . 1 . 1 59 59 ILE CB C 13 35.742 0.05 . . . . . . A 59 ILE CB . 30866 1 209 . 1 . 1 59 59 ILE N N 15 118.913 0.05 . . . . . . A 59 ILE N . 30866 1 210 . 1 . 1 60 60 LYS H H 1 7.962 0.01 . . . . . . A 60 LYS H . 30866 1 211 . 1 . 1 60 60 LYS CA C 13 59.033 0.03 . . . . . . A 60 LYS CA . 30866 1 212 . 1 . 1 60 60 LYS CB C 13 32.217 0.05 . . . . . . A 60 LYS CB . 30866 1 213 . 1 . 1 60 60 LYS N N 15 118.538 0.06 . . . . . . A 60 LYS N . 30866 1 214 . 1 . 1 61 61 GLU H H 1 7.365 0.01 . . . . . . A 61 GLU H . 30866 1 215 . 1 . 1 61 61 GLU CA C 13 58.140 0.06 . . . . . . A 61 GLU CA . 30866 1 216 . 1 . 1 61 61 GLU CB C 13 29.878 0.03 . . . . . . A 61 GLU CB . 30866 1 217 . 1 . 1 61 61 GLU N N 15 115.595 0.04 . . . . . . A 61 GLU N . 30866 1 218 . 1 . 1 62 62 LEU H H 1 7.481 0.03 . . . . . . A 62 LEU H . 30866 1 219 . 1 . 1 62 62 LEU CA C 13 56.701 0.10 . . . . . . A 62 LEU CA . 30866 1 220 . 1 . 1 62 62 LEU CB C 13 43.522 0.07 . . . . . . A 62 LEU CB . 30866 1 221 . 1 . 1 62 62 LEU N N 15 118.368 0.06 . . . . . . A 62 LEU N . 30866 1 222 . 1 . 1 63 63 VAL H H 1 7.588 0.01 . . . . . . A 63 VAL H . 30866 1 223 . 1 . 1 63 63 VAL CA C 13 58.490 0.07 . . . . . . A 63 VAL CA . 30866 1 224 . 1 . 1 63 63 VAL CB C 13 32.459 0.00 . . . . . . A 63 VAL CB . 30866 1 225 . 1 . 1 63 63 VAL N N 15 114.257 0.06 . . . . . . A 63 VAL N . 30866 1 226 . 1 . 1 64 64 PRO CA C 13 63.389 0.08 . . . . . . A 64 PRO CA . 30866 1 227 . 1 . 1 64 64 PRO CB C 13 32.202 0.04 . . . . . . A 64 PRO CB . 30866 1 228 . 1 . 1 65 65 GLU H H 1 8.547 0.00 . . . . . . A 65 GLU H . 30866 1 229 . 1 . 1 65 65 GLU CA C 13 56.823 0.05 . . . . . . A 65 GLU CA . 30866 1 230 . 1 . 1 65 65 GLU CB C 13 30.214 0.04 . . . . . . A 65 GLU CB . 30866 1 231 . 1 . 1 65 65 GLU N N 15 121.167 0.05 . . . . . . A 65 GLU N . 30866 1 232 . 1 . 1 66 66 LEU H H 1 8.235 0.01 . . . . . . A 66 LEU H . 30866 1 233 . 1 . 1 66 66 LEU CA C 13 55.138 0.06 . . . . . . A 66 LEU CA . 30866 1 234 . 1 . 1 66 66 LEU CB C 13 42.467 0.04 . . . . . . A 66 LEU CB . 30866 1 235 . 1 . 1 66 66 LEU N N 15 123.332 0.06 . . . . . . A 66 LEU N . 30866 1 236 . 1 . 1 67 67 SER H H 1 8.315 0.01 . . . . . . A 67 SER H . 30866 1 237 . 1 . 1 67 67 SER CA C 13 58.111 0.05 . . . . . . A 67 SER CA . 30866 1 238 . 1 . 1 67 67 SER CB C 13 63.772 0.04 . . . . . . A 67 SER CB . 30866 1 239 . 1 . 1 67 67 SER N N 15 117.006 0.04 . . . . . . A 67 SER N . 30866 1 240 . 1 . 1 68 68 LEU H H 1 8.297 0.01 . . . . . . A 68 LEU H . 30866 1 241 . 1 . 1 68 68 LEU CA C 13 55.153 0.05 . . . . . . A 68 LEU CA . 30866 1 242 . 1 . 1 68 68 LEU CB C 13 42.510 0.06 . . . . . . A 68 LEU CB . 30866 1 243 . 1 . 1 68 68 LEU N N 15 124.438 0.08 . . . . . . A 68 LEU N . 30866 1 244 . 1 . 1 69 69 ASP H H 1 8.372 0.01 . . . . . . A 69 ASP H . 30866 1 245 . 1 . 1 69 69 ASP CA C 13 54.316 0.07 . . . . . . A 69 ASP CA . 30866 1 246 . 1 . 1 69 69 ASP CB C 13 41.208 0.06 . . . . . . A 69 ASP CB . 30866 1 247 . 1 . 1 69 69 ASP N N 15 121.348 0.06 . . . . . . A 69 ASP N . 30866 1 248 . 1 . 1 70 70 THR H H 1 8.155 0.01 . . . . . . A 70 THR H . 30866 1 249 . 1 . 1 70 70 THR CA C 13 62.180 0.07 . . . . . . A 70 THR CA . 30866 1 250 . 1 . 1 70 70 THR CB C 13 69.482 0.07 . . . . . . A 70 THR CB . 30866 1 251 . 1 . 1 70 70 THR N N 15 114.290 0.04 . . . . . . A 70 THR N . 30866 1 252 . 1 . 1 71 71 GLY H H 1 8.517 0.01 . . . . . . A 71 GLY H . 30866 1 253 . 1 . 1 71 71 GLY CA C 13 45.683 0.02 . . . . . . A 71 GLY CA . 30866 1 254 . 1 . 1 71 71 GLY N N 15 111.139 0.00 . . . . . . A 71 GLY N . 30866 1 255 . 1 . 1 72 72 THR H H 1 8.009 0.01 . . . . . . A 72 THR H . 30866 1 256 . 1 . 1 72 72 THR CA C 13 62.014 0.03 . . . . . . A 72 THR CA . 30866 1 257 . 1 . 1 72 72 THR CB C 13 69.781 0.06 . . . . . . A 72 THR CB . 30866 1 258 . 1 . 1 72 72 THR N N 15 113.833 0.04 . . . . . . A 72 THR N . 30866 1 259 . 1 . 1 73 73 LEU H H 1 8.241 0.01 . . . . . . A 73 LEU H . 30866 1 260 . 1 . 1 73 73 LEU CA C 13 55.314 0.05 . . . . . . A 73 LEU CA . 30866 1 261 . 1 . 1 73 73 LEU CB C 13 42.376 0.04 . . . . . . A 73 LEU CB . 30866 1 262 . 1 . 1 73 73 LEU N N 15 124.476 0.05 . . . . . . A 73 LEU N . 30866 1 263 . 1 . 1 74 74 GLU H H 1 8.319 0.01 . . . . . . A 74 GLU H . 30866 1 264 . 1 . 1 74 74 GLU CA C 13 56.419 0.07 . . . . . . A 74 GLU CA . 30866 1 265 . 1 . 1 74 74 GLU CB C 13 30.453 0.04 . . . . . . A 74 GLU CB . 30866 1 266 . 1 . 1 74 74 GLU N N 15 122.001 0.05 . . . . . . A 74 GLU N . 30866 1 267 . 1 . 1 75 75 LYS H H 1 8.304 0.01 . . . . . . A 75 LYS H . 30866 1 268 . 1 . 1 75 75 LYS CA C 13 55.237 0.07 . . . . . . A 75 LYS CA . 30866 1 269 . 1 . 1 75 75 LYS CB C 13 32.756 0.15 . . . . . . A 75 LYS CB . 30866 1 270 . 1 . 1 75 75 LYS N N 15 123.873 0.03 . . . . . . A 75 LYS N . 30866 1 271 . 1 . 1 76 76 LYS H H 1 8.187 0.01 . . . . . . A 76 LYS H . 30866 1 272 . 1 . 1 76 76 LYS CA C 13 57.667 0.00 . . . . . . A 76 LYS CA . 30866 1 273 . 1 . 1 76 76 LYS N N 15 118.051 0.05 . . . . . . A 76 LYS N . 30866 1 stop_ save_