data_30663 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30663 _Entry.Title ; Solution NMR Structure Of The delta30-ngMinE Protein From Neisseria gonorrheae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-30 _Entry.Accession_date 2019-08-30 _Entry.Last_release_date 2019-11-15 _Entry.Original_release_date 2019-11-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype STATE _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLID-STATE NMR' 'SOLID-STATE NMR' 30663 stop_ 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 M. Cai M. . . . 30663 2 Y. Shen Y. . . . 30663 3 M. Clore M. . . . 30663 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL CYCLE' . 30663 'CELL DIVISION' . 30663 MinD . 30663 MinE . 30663 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30663 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 30663 '15N chemical shifts' 51 30663 '1H chemical shifts' 51 30663 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 . . 2020-07-05 . original BMRB . 30663 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U6R . 30663 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30663 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure Of The delta30-ngMinE Protein From Neisseria gonorrheae ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 M. Cai M. . . . 30663 1 2 Y. Shen Y. . . . 30663 1 3 M. Clore M. . . . 30663 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30663 _Assembly.ID 1 _Assembly.Name 'Cell division topological specificity factor' _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30663 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30663 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30663 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AQEGQTPDYLPTLRKELMEV LSKYVNVSLDNIRISQEKQD GMDVLELNITLPEQKKVLEH HHHHH ; _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 65 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7637.639 _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 31 ALA . 30663 1 2 32 GLN . 30663 1 3 33 GLU . 30663 1 4 34 GLY . 30663 1 5 35 GLN . 30663 1 6 36 THR . 30663 1 7 37 PRO . 30663 1 8 38 ASP . 30663 1 9 39 TYR . 30663 1 10 40 LEU . 30663 1 11 41 PRO . 30663 1 12 42 THR . 30663 1 13 43 LEU . 30663 1 14 44 ARG . 30663 1 15 45 LYS . 30663 1 16 46 GLU . 30663 1 17 47 LEU . 30663 1 18 48 MET . 30663 1 19 49 GLU . 30663 1 20 50 VAL . 30663 1 21 51 LEU . 30663 1 22 52 SER . 30663 1 23 53 LYS . 30663 1 24 54 TYR . 30663 1 25 55 VAL . 30663 1 26 56 ASN . 30663 1 27 57 VAL . 30663 1 28 58 SER . 30663 1 29 59 LEU . 30663 1 30 60 ASP . 30663 1 31 61 ASN . 30663 1 32 62 ILE . 30663 1 33 63 ARG . 30663 1 34 64 ILE . 30663 1 35 65 SER . 30663 1 36 66 GLN . 30663 1 37 67 GLU . 30663 1 38 68 LYS . 30663 1 39 69 GLN . 30663 1 40 70 ASP . 30663 1 41 71 GLY . 30663 1 42 72 MET . 30663 1 43 73 ASP . 30663 1 44 74 VAL . 30663 1 45 75 LEU . 30663 1 46 76 GLU . 30663 1 47 77 LEU . 30663 1 48 78 ASN . 30663 1 49 79 ILE . 30663 1 50 80 THR . 30663 1 51 81 LEU . 30663 1 52 82 PRO . 30663 1 53 83 GLU . 30663 1 54 84 GLN . 30663 1 55 85 LYS . 30663 1 56 86 LYS . 30663 1 57 87 VAL . 30663 1 58 88 LEU . 30663 1 59 89 GLU . 30663 1 60 90 HIS . 30663 1 61 91 HIS . 30663 1 62 92 HIS . 30663 1 63 93 HIS . 30663 1 64 94 HIS . 30663 1 65 95 HIS . 30663 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 30663 1 . GLN 2 2 30663 1 . GLU 3 3 30663 1 . GLY 4 4 30663 1 . GLN 5 5 30663 1 . THR 6 6 30663 1 . PRO 7 7 30663 1 . ASP 8 8 30663 1 . TYR 9 9 30663 1 . LEU 10 10 30663 1 . PRO 11 11 30663 1 . THR 12 12 30663 1 . LEU 13 13 30663 1 . ARG 14 14 30663 1 . LYS 15 15 30663 1 . GLU 16 16 30663 1 . LEU 17 17 30663 1 . MET 18 18 30663 1 . GLU 19 19 30663 1 . VAL 20 20 30663 1 . LEU 21 21 30663 1 . SER 22 22 30663 1 . LYS 23 23 30663 1 . TYR 24 24 30663 1 . VAL 25 25 30663 1 . ASN 26 26 30663 1 . VAL 27 27 30663 1 . SER 28 28 30663 1 . LEU 29 29 30663 1 . ASP 30 30 30663 1 . ASN 31 31 30663 1 . ILE 32 32 30663 1 . ARG 33 33 30663 1 . ILE 34 34 30663 1 . SER 35 35 30663 1 . GLN 36 36 30663 1 . GLU 37 37 30663 1 . LYS 38 38 30663 1 . GLN 39 39 30663 1 . ASP 40 40 30663 1 . GLY 41 41 30663 1 . MET 42 42 30663 1 . ASP 43 43 30663 1 . VAL 44 44 30663 1 . LEU 45 45 30663 1 . GLU 46 46 30663 1 . LEU 47 47 30663 1 . ASN 48 48 30663 1 . ILE 49 49 30663 1 . THR 50 50 30663 1 . LEU 51 51 30663 1 . PRO 52 52 30663 1 . GLU 53 53 30663 1 . GLN 54 54 30663 1 . LYS 55 55 30663 1 . LYS 56 56 30663 1 . VAL 57 57 30663 1 . LEU 58 58 30663 1 . GLU 59 59 30663 1 . HIS 60 60 30663 1 . HIS 61 61 30663 1 . HIS 62 62 30663 1 . HIS 63 63 30663 1 . HIS 64 64 30663 1 . HIS 65 65 30663 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 30663 _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 . 485 organism . 'Neisseria gonorrhoeae' 'Neisseria gonorrhoeae' . . Bacteria . Neisseria gonorrhoeae . . . . . . . . . . . minE . 30663 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 30663 _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 . . . . . . . . . . 30663 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30663 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM U-13C/15N MinE-d30, 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 MinE-d30 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30663 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30663 1 3 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30663 1 4 'benzamidine chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 30663 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30663 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM U-2H/15N MinE-d30-RDC, 1 mM U-2H/15N MinE-d30-CPMG, 90% H2O/10% D2O' _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 MinE-d30-RDC '[U-2H; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30663 2 2 MinE-d30-CPMG '[U-2H; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30663 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30663 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM U-13C/15N MinE-d30-I24N, 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 MinE-d30-I24N '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30663 3 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30663 3 3 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30663 3 4 'benzamidine chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 30663 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30663 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 2H/15N MinE-d30-I24N-RDC, 1 mM 2H/15N MinE-d30-I24N-CPMG, 90% H2O/10% D2O' _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 MinE-d30-I24N-RDC '[U-2H; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30663 4 2 MinE-d30-I24N-CPMG '[U-2H; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30663 4 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 30663 _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' 25 . mM 30663 1 pH 6.5 . pH 30663 1 pressure 1 . bar 30663 1 temperature 298 . K 30663 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30663 _Sample_condition_list.ID 2 _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' 200 . mM 30663 2 pH 6.5 . pH 30663 2 pressure 1 . bar 30663 2 temperature 298 . K 30663 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30663 _Software.ID 1 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 30663 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30663 1 . 'peak picking' 30663 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30663 _Software.ID 2 _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' . . 30663 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30663 2 . 'structure calculation' 30663 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30663 _Software.ID 3 _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' . . 30663 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30663 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30663 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30663 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 30663 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30663 _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 . 500 . . . 30663 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 30663 1 3 NMR_spectrometer_3 Bruker AVANCE . 800 . . . 30663 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 30663 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 4 '3D HBHA(CBCACO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 6 '3D HBHA(CBCACO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 7 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 8 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30663 1 9 'HSQC IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30663 1 10 'HSQC IPAP' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30663 1 11 'HSQC IPAP' no . . . . . . . . . . 4 $sample_4 anisotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30663 1 12 'HSQC IPAP' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30663 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 30663 _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 0.25144953 . . . . . 30663 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30663 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30663 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 30663 _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 '3D CBCA(CO)NH' . . . 30663 1 2 '3D HNCACB' . . . 30663 1 3 '3D HNCO' . . . 30663 1 4 '3D HBHA(CBCACO)NH' . . . 30663 1 5 '3D CBCA(CO)NH' . . . 30663 1 6 '3D HBHA(CBCACO)NH' . . . 30663 1 7 '3D HNCO' . . . 30663 1 8 '3D HNCACB' . . . 30663 1 9 'HSQC IPAP' . . . 30663 1 10 'HSQC IPAP' . . . 30663 1 11 'HSQC IPAP' . . . 30663 1 12 'HSQC IPAP' . . . 30663 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 1 1 ALA H H 1 8.279 . . . . . . . A 31 ALA H . 30663 1 2 . 1 . 1 1 1 ALA C C 13 177.908 . . . . . . . A 31 ALA C . 30663 1 3 . 1 . 1 1 1 ALA CA C 13 52.803 . . . . . . . A 31 ALA CA . 30663 1 4 . 1 . 1 1 1 ALA CB C 13 19.093 . . . . . . . A 31 ALA CB . 30663 1 5 . 1 . 1 1 1 ALA N N 15 124.990 . . . . . . . A 31 ALA N . 30663 1 6 . 1 . 1 2 2 GLN H H 1 8.247 . . . . . . . A 32 GLN H . 30663 1 7 . 1 . 1 2 2 GLN C C 13 176.212 . . . . . . . A 32 GLN C . 30663 1 8 . 1 . 1 2 2 GLN CA C 13 56.199 . . . . . . . A 32 GLN CA . 30663 1 9 . 1 . 1 2 2 GLN CB C 13 29.456 . . . . . . . A 32 GLN CB . 30663 1 10 . 1 . 1 2 2 GLN N N 15 119.514 . . . . . . . A 32 GLN N . 30663 1 11 . 1 . 1 3 3 GLU H H 1 8.423 . . . . . . . A 33 GLU H . 30663 1 12 . 1 . 1 3 3 GLU C C 13 177.049 . . . . . . . A 33 GLU C . 30663 1 13 . 1 . 1 3 3 GLU CA C 13 56.998 . . . . . . . A 33 GLU CA . 30663 1 14 . 1 . 1 3 3 GLU CB C 13 30.230 . . . . . . . A 33 GLU CB . 30663 1 15 . 1 . 1 3 3 GLU N N 15 122.144 . . . . . . . A 33 GLU N . 30663 1 16 . 1 . 1 4 4 GLY H H 1 8.484 . . . . . . . A 34 GLY H . 30663 1 17 . 1 . 1 4 4 GLY C C 13 174.006 . . . . . . . A 34 GLY C . 30663 1 18 . 1 . 1 4 4 GLY CA C 13 45.287 . . . . . . . A 34 GLY CA . 30663 1 19 . 1 . 1 4 4 GLY N N 15 110.067 . . . . . . . A 34 GLY N . 30663 1 20 . 1 . 1 5 5 GLN H H 1 8.213 . . . . . . . A 35 GLN H . 30663 1 21 . 1 . 1 5 5 GLN C C 13 176.011 . . . . . . . A 35 GLN C . 30663 1 22 . 1 . 1 5 5 GLN CA C 13 55.653 . . . . . . . A 35 GLN CA . 30663 1 23 . 1 . 1 5 5 GLN CB C 13 29.677 . . . . . . . A 35 GLN CB . 30663 1 24 . 1 . 1 5 5 GLN N N 15 119.549 . . . . . . . A 35 GLN N . 30663 1 25 . 1 . 1 6 6 THR H H 1 8.308 . . . . . . . A 36 THR H . 30663 1 26 . 1 . 1 6 6 THR CA C 13 59.870 . . . . . . . A 36 THR CA . 30663 1 27 . 1 . 1 6 6 THR CB C 13 69.626 . . . . . . . A 36 THR CB . 30663 1 28 . 1 . 1 6 6 THR N N 15 117.822 . . . . . . . A 36 THR N . 30663 1 29 . 1 . 1 7 7 PRO C C 13 177.090 . . . . . . . A 37 PRO C . 30663 1 30 . 1 . 1 7 7 PRO CA C 13 63.267 . . . . . . . A 37 PRO CA . 30663 1 31 . 1 . 1 7 7 PRO CB C 13 32.149 . . . . . . . A 37 PRO CB . 30663 1 32 . 1 . 1 8 8 ASP H H 1 8.506 . . . . . . . A 38 ASP H . 30663 1 33 . 1 . 1 8 8 ASP C C 13 176.683 . . . . . . . A 38 ASP C . 30663 1 34 . 1 . 1 8 8 ASP CA C 13 54.652 . . . . . . . A 38 ASP CA . 30663 1 35 . 1 . 1 8 8 ASP CB C 13 40.795 . . . . . . . A 38 ASP CB . 30663 1 36 . 1 . 1 8 8 ASP N N 15 121.089 . . . . . . . A 38 ASP N . 30663 1 37 . 1 . 1 9 9 TYR H H 1 7.566 . . . . . . . A 39 TYR H . 30663 1 38 . 1 . 1 9 9 TYR C C 13 176.593 . . . . . . . A 39 TYR C . 30663 1 39 . 1 . 1 9 9 TYR CA C 13 57.980 . . . . . . . A 39 TYR CA . 30663 1 40 . 1 . 1 9 9 TYR CB C 13 38.576 . . . . . . . A 39 TYR CB . 30663 1 41 . 1 . 1 9 9 TYR N N 15 118.901 . . . . . . . A 39 TYR N . 30663 1 42 . 1 . 1 10 10 LEU H H 1 8.011 . . . . . . . A 40 LEU H . 30663 1 43 . 1 . 1 10 10 LEU CA C 13 59.297 . . . . . . . A 40 LEU CA . 30663 1 44 . 1 . 1 10 10 LEU CB C 13 38.857 . . . . . . . A 40 LEU CB . 30663 1 45 . 1 . 1 10 10 LEU N N 15 123.098 . . . . . . . A 40 LEU N . 30663 1 46 . 1 . 1 11 11 PRO C C 13 179.736 . . . . . . . A 41 PRO C . 30663 1 47 . 1 . 1 11 11 PRO CA C 13 66.409 . . . . . . . A 41 PRO CA . 30663 1 48 . 1 . 1 11 11 PRO CB C 13 31.139 . . . . . . . A 41 PRO CB . 30663 1 49 . 1 . 1 12 12 THR H H 1 7.434 . . . . . . . A 42 THR H . 30663 1 50 . 1 . 1 12 12 THR C C 13 176.239 . . . . . . . A 42 THR C . 30663 1 51 . 1 . 1 12 12 THR CA C 13 66.100 . . . . . . . A 42 THR CA . 30663 1 52 . 1 . 1 12 12 THR CB C 13 68.533 . . . . . . . A 42 THR CB . 30663 1 53 . 1 . 1 12 12 THR N N 15 113.916 . . . . . . . A 42 THR N . 30663 1 54 . 1 . 1 13 13 LEU H H 1 8.111 . . . . . . . A 43 LEU H . 30663 1 55 . 1 . 1 13 13 LEU C C 13 177.846 . . . . . . . A 43 LEU C . 30663 1 56 . 1 . 1 13 13 LEU CA C 13 57.845 . . . . . . . A 43 LEU CA . 30663 1 57 . 1 . 1 13 13 LEU CB C 13 41.624 . . . . . . . A 43 LEU CB . 30663 1 58 . 1 . 1 13 13 LEU N N 15 124.098 . . . . . . . A 43 LEU N . 30663 1 59 . 1 . 1 14 14 ARG H H 1 8.598 . . . . . . . A 44 ARG H . 30663 1 60 . 1 . 1 14 14 ARG C C 13 177.536 . . . . . . . A 44 ARG C . 30663 1 61 . 1 . 1 14 14 ARG CA C 13 61.054 . . . . . . . A 44 ARG CA . 30663 1 62 . 1 . 1 14 14 ARG CB C 13 30.629 . . . . . . . A 44 ARG CB . 30663 1 63 . 1 . 1 14 14 ARG N N 15 118.140 . . . . . . . A 44 ARG N . 30663 1 64 . 1 . 1 15 15 LYS H H 1 7.441 . . . . . . . A 45 LYS H . 30663 1 65 . 1 . 1 15 15 LYS C C 13 178.439 . . . . . . . A 45 LYS C . 30663 1 66 . 1 . 1 15 15 LYS CA C 13 59.635 . . . . . . . A 45 LYS CA . 30663 1 67 . 1 . 1 15 15 LYS CB C 13 32.501 . . . . . . . A 45 LYS CB . 30663 1 68 . 1 . 1 15 15 LYS N N 15 117.418 . . . . . . . A 45 LYS N . 30663 1 69 . 1 . 1 16 16 GLU H H 1 7.964 . . . . . . . A 46 GLU H . 30663 1 70 . 1 . 1 16 16 GLU C C 13 181.079 . . . . . . . A 46 GLU C . 30663 1 71 . 1 . 1 16 16 GLU CA C 13 55.007 . . . . . . . A 46 GLU CA . 30663 1 72 . 1 . 1 16 16 GLU CB C 13 18.415 . . . . . . . A 46 GLU CB . 30663 1 73 . 1 . 1 16 16 GLU N N 15 122.170 . . . . . . . A 46 GLU N . 30663 1 74 . 1 . 1 17 17 LEU H H 1 8.502 . . . . . . . A 47 LEU H . 30663 1 75 . 1 . 1 17 17 LEU C C 13 178.643 . . . . . . . A 47 LEU C . 30663 1 76 . 1 . 1 17 17 LEU CA C 13 57.593 . . . . . . . A 47 LEU CA . 30663 1 77 . 1 . 1 17 17 LEU CB C 13 41.969 . . . . . . . A 47 LEU CB . 30663 1 78 . 1 . 1 17 17 LEU N N 15 117.429 . . . . . . . A 47 LEU N . 30663 1 79 . 1 . 1 18 18 MET H H 1 8.116 . . . . . . . A 48 MET H . 30663 1 80 . 1 . 1 18 18 MET C C 13 178.350 . . . . . . . A 48 MET C . 30663 1 81 . 1 . 1 18 18 MET CA C 13 59.221 . . . . . . . A 48 MET CA . 30663 1 82 . 1 . 1 18 18 MET CB C 13 32.171 . . . . . . . A 48 MET CB . 30663 1 83 . 1 . 1 18 18 MET N N 15 118.312 . . . . . . . A 48 MET N . 30663 1 84 . 1 . 1 19 19 GLU H H 1 8.058 . . . . . . . A 49 GLU H . 30663 1 85 . 1 . 1 19 19 GLU C C 13 179.230 . . . . . . . A 49 GLU C . 30663 1 86 . 1 . 1 19 19 GLU CA C 13 59.630 . . . . . . . A 49 GLU CA . 30663 1 87 . 1 . 1 19 19 GLU CB C 13 29.466 . . . . . . . A 49 GLU CB . 30663 1 88 . 1 . 1 19 19 GLU N N 15 119.338 . . . . . . . A 49 GLU N . 30663 1 89 . 1 . 1 20 20 VAL H H 1 7.565 . . . . . . . A 50 VAL H . 30663 1 90 . 1 . 1 20 20 VAL CA C 13 65.969 . . . . . . . A 50 VAL CA . 30663 1 91 . 1 . 1 20 20 VAL CB C 13 31.880 . . . . . . . A 50 VAL CB . 30663 1 92 . 1 . 1 20 20 VAL N N 15 118.225 . . . . . . . A 50 VAL N . 30663 1 93 . 1 . 1 21 21 LEU H H 1 8.330 . . . . . . . A 51 LEU H . 30663 1 94 . 1 . 1 21 21 LEU C C 13 178.749 . . . . . . . A 51 LEU C . 30663 1 95 . 1 . 1 21 21 LEU CA C 13 58.426 . . . . . . . A 51 LEU CA . 30663 1 96 . 1 . 1 21 21 LEU CB C 13 42.264 . . . . . . . A 51 LEU CB . 30663 1 97 . 1 . 1 21 21 LEU N N 15 118.951 . . . . . . . A 51 LEU N . 30663 1 98 . 1 . 1 22 22 SER H H 1 8.215 . . . . . . . A 52 SER H . 30663 1 99 . 1 . 1 22 22 SER C C 13 175.585 . . . . . . . A 52 SER C . 30663 1 100 . 1 . 1 22 22 SER CA C 13 61.169 . . . . . . . A 52 SER CA . 30663 1 101 . 1 . 1 22 22 SER CB C 13 63.353 . . . . . . . A 52 SER CB . 30663 1 102 . 1 . 1 22 22 SER N N 15 112.199 . . . . . . . A 52 SER N . 30663 1 103 . 1 . 1 23 23 LYS H H 1 7.325 . . . . . . . A 53 LYS H . 30663 1 104 . 1 . 1 23 23 LYS C C 13 177.050 . . . . . . . A 53 LYS C . 30663 1 105 . 1 . 1 23 23 LYS CA C 13 57.876 . . . . . . . A 53 LYS CA . 30663 1 106 . 1 . 1 23 23 LYS CB C 13 32.193 . . . . . . . A 53 LYS CB . 30663 1 107 . 1 . 1 23 23 LYS N N 15 119.417 . . . . . . . A 53 LYS N . 30663 1 108 . 1 . 1 24 24 TYR H H 1 8.053 . . . . . . . A 54 TYR H . 30663 1 109 . 1 . 1 24 24 TYR C C 13 175.804 . . . . . . . A 54 TYR C . 30663 1 110 . 1 . 1 24 24 TYR CA C 13 60.013 . . . . . . . A 54 TYR CA . 30663 1 111 . 1 . 1 24 24 TYR CB C 13 41.322 . . . . . . . A 54 TYR CB . 30663 1 112 . 1 . 1 24 24 TYR N N 15 115.914 . . . . . . . A 54 TYR N . 30663 1 113 . 1 . 1 25 25 VAL H H 1 8.249 . . . . . . . A 55 VAL H . 30663 1 114 . 1 . 1 25 25 VAL CA C 13 60.229 . . . . . . . A 55 VAL CA . 30663 1 115 . 1 . 1 25 25 VAL CB C 13 34.288 . . . . . . . A 55 VAL CB . 30663 1 116 . 1 . 1 25 25 VAL N N 15 114.119 . . . . . . . A 55 VAL N . 30663 1 117 . 1 . 1 26 26 ASN H H 1 8.143 . . . . . . . A 56 ASN H . 30663 1 118 . 1 . 1 26 26 ASN C C 13 174.280 . . . . . . . A 56 ASN C . 30663 1 119 . 1 . 1 26 26 ASN CA C 13 53.413 . . . . . . . A 56 ASN CA . 30663 1 120 . 1 . 1 26 26 ASN CB C 13 37.627 . . . . . . . A 56 ASN CB . 30663 1 121 . 1 . 1 26 26 ASN N N 15 119.649 . . . . . . . A 56 ASN N . 30663 1 122 . 1 . 1 27 27 VAL H H 1 7.754 . . . . . . . A 57 VAL H . 30663 1 123 . 1 . 1 27 27 VAL C C 13 174.253 . . . . . . . A 57 VAL C . 30663 1 124 . 1 . 1 27 27 VAL CA C 13 59.616 . . . . . . . A 57 VAL CA . 30663 1 125 . 1 . 1 27 27 VAL CB C 13 35.118 . . . . . . . A 57 VAL CB . 30663 1 126 . 1 . 1 27 27 VAL N N 15 116.218 . . . . . . . A 57 VAL N . 30663 1 127 . 1 . 1 28 28 SER H H 1 8.530 . . . . . . . A 58 SER H . 30663 1 128 . 1 . 1 28 28 SER C C 13 175.613 . . . . . . . A 58 SER C . 30663 1 129 . 1 . 1 28 28 SER CA C 13 57.145 . . . . . . . A 58 SER CA . 30663 1 130 . 1 . 1 28 28 SER CB C 13 65.115 . . . . . . . A 58 SER CB . 30663 1 131 . 1 . 1 28 28 SER N N 15 118.173 . . . . . . . A 58 SER N . 30663 1 132 . 1 . 1 29 29 LEU H H 1 8.675 . . . . . . . A 59 LEU H . 30663 1 133 . 1 . 1 29 29 LEU C C 13 178.486 . . . . . . . A 59 LEU C . 30663 1 134 . 1 . 1 29 29 LEU CA C 13 57.848 . . . . . . . A 59 LEU CA . 30663 1 135 . 1 . 1 29 29 LEU CB C 13 41.761 . . . . . . . A 59 LEU CB . 30663 1 136 . 1 . 1 29 29 LEU N N 15 123.443 . . . . . . . A 59 LEU N . 30663 1 137 . 1 . 1 30 30 ASP H H 1 8.114 . . . . . . . A 60 ASP H . 30663 1 138 . 1 . 1 30 30 ASP C C 13 176.625 . . . . . . . A 60 ASP C . 30663 1 139 . 1 . 1 30 30 ASP CA C 13 55.740 . . . . . . . A 60 ASP CA . 30663 1 140 . 1 . 1 30 30 ASP CB C 13 40.442 . . . . . . . A 60 ASP CB . 30663 1 141 . 1 . 1 30 30 ASP N N 15 114.900 . . . . . . . A 60 ASP N . 30663 1 142 . 1 . 1 31 31 ASN H H 1 7.894 . . . . . . . A 61 ASN H . 30663 1 143 . 1 . 1 31 31 ASN C C 13 173.704 . . . . . . . A 61 ASN C . 30663 1 144 . 1 . 1 31 31 ASN CA C 13 54.328 . . . . . . . A 61 ASN CA . 30663 1 145 . 1 . 1 31 31 ASN CB C 13 39.678 . . . . . . . A 61 ASN CB . 30663 1 146 . 1 . 1 31 31 ASN N N 15 116.069 . . . . . . . A 61 ASN N . 30663 1 147 . 1 . 1 32 32 ILE H H 1 7.613 . . . . . . . A 62 ILE H . 30663 1 148 . 1 . 1 32 32 ILE C C 13 174.027 . . . . . . . A 62 ILE C . 30663 1 149 . 1 . 1 32 32 ILE CA C 13 61.201 . . . . . . . A 62 ILE CA . 30663 1 150 . 1 . 1 32 32 ILE CB C 13 39.373 . . . . . . . A 62 ILE CB . 30663 1 151 . 1 . 1 32 32 ILE N N 15 119.528 . . . . . . . A 62 ILE N . 30663 1 152 . 1 . 1 33 33 ARG H H 1 8.773 . . . . . . . A 63 ARG H . 30663 1 153 . 1 . 1 33 33 ARG C C 13 175.055 . . . . . . . A 63 ARG C . 30663 1 154 . 1 . 1 33 33 ARG CA C 13 55.606 . . . . . . . A 63 ARG CA . 30663 1 155 . 1 . 1 33 33 ARG CB C 13 32.202 . . . . . . . A 63 ARG CB . 30663 1 156 . 1 . 1 33 33 ARG N N 15 128.122 . . . . . . . A 63 ARG N . 30663 1 157 . 1 . 1 34 34 ILE H H 1 8.615 . . . . . . . A 64 ILE H . 30663 1 158 . 1 . 1 34 34 ILE C C 13 174.486 . . . . . . . A 64 ILE C . 30663 1 159 . 1 . 1 34 34 ILE CA C 13 60.005 . . . . . . . A 64 ILE CA . 30663 1 160 . 1 . 1 34 34 ILE CB C 13 40.989 . . . . . . . A 64 ILE CB . 30663 1 161 . 1 . 1 34 34 ILE N N 15 123.617 . . . . . . . A 64 ILE N . 30663 1 162 . 1 . 1 35 35 SER H H 1 9.120 . . . . . . . A 65 SER H . 30663 1 163 . 1 . 1 35 35 SER C C 13 172.144 . . . . . . . A 65 SER C . 30663 1 164 . 1 . 1 35 35 SER CA C 13 57.174 . . . . . . . A 65 SER CA . 30663 1 165 . 1 . 1 35 35 SER CB C 13 65.360 . . . . . . . A 65 SER CB . 30663 1 166 . 1 . 1 35 35 SER N N 15 122.187 . . . . . . . A 65 SER N . 30663 1 167 . 1 . 1 36 36 GLN H H 1 8.591 . . . . . . . A 66 GLN H . 30663 1 168 . 1 . 1 36 36 GLN C C 13 174.642 . . . . . . . A 66 GLN C . 30663 1 169 . 1 . 1 36 36 GLN CA C 13 55.082 . . . . . . . A 66 GLN CA . 30663 1 170 . 1 . 1 36 36 GLN CB C 13 31.385 . . . . . . . A 66 GLN CB . 30663 1 171 . 1 . 1 36 36 GLN N N 15 123.239 . . . . . . . A 66 GLN N . 30663 1 172 . 1 . 1 37 37 GLU H H 1 8.871 . . . . . . . A 67 GLU H . 30663 1 173 . 1 . 1 37 37 GLU C C 13 175.041 . . . . . . . A 67 GLU C . 30663 1 174 . 1 . 1 37 37 GLU CA C 13 54.501 . . . . . . . A 67 GLU CA . 30663 1 175 . 1 . 1 37 37 GLU CB C 13 33.582 . . . . . . . A 67 GLU CB . 30663 1 176 . 1 . 1 37 37 GLU N N 15 124.056 . . . . . . . A 67 GLU N . 30663 1 177 . 1 . 1 38 38 LYS H H 1 8.720 . . . . . . . A 68 LYS H . 30663 1 178 . 1 . 1 38 38 LYS C C 13 176.603 . . . . . . . A 68 LYS C . 30663 1 179 . 1 . 1 38 38 LYS CA C 13 55.096 . . . . . . . A 68 LYS CA . 30663 1 180 . 1 . 1 38 38 LYS CB C 13 34.184 . . . . . . . A 68 LYS CB . 30663 1 181 . 1 . 1 38 38 LYS N N 15 123.053 . . . . . . . A 68 LYS N . 30663 1 182 . 1 . 1 39 39 GLN H H 1 8.891 . . . . . . . A 69 GLN H . 30663 1 183 . 1 . 1 39 39 GLN C C 13 175.379 . . . . . . . A 69 GLN C . 30663 1 184 . 1 . 1 39 39 GLN CA C 13 54.980 . . . . . . . A 69 GLN CA . 30663 1 185 . 1 . 1 39 39 GLN CB C 13 31.089 . . . . . . . A 69 GLN CB . 30663 1 186 . 1 . 1 39 39 GLN N N 15 123.730 . . . . . . . A 69 GLN N . 30663 1 187 . 1 . 1 40 40 ASP H H 1 9.269 . . . . . . . A 70 ASP H . 30663 1 188 . 1 . 1 40 40 ASP C C 13 175.714 . . . . . . . A 70 ASP C . 30663 1 189 . 1 . 1 40 40 ASP CA C 13 55.500 . . . . . . . A 70 ASP CA . 30663 1 190 . 1 . 1 40 40 ASP CB C 13 40.028 . . . . . . . A 70 ASP CB . 30663 1 191 . 1 . 1 40 40 ASP N N 15 126.215 . . . . . . . A 70 ASP N . 30663 1 192 . 1 . 1 41 41 GLY H H 1 8.567 . . . . . . . A 71 GLY H . 30663 1 193 . 1 . 1 41 41 GLY C C 13 173.817 . . . . . . . A 71 GLY C . 30663 1 194 . 1 . 1 41 41 GLY CA C 13 45.518 . . . . . . . A 71 GLY CA . 30663 1 195 . 1 . 1 41 41 GLY N N 15 104.657 . . . . . . . A 71 GLY N . 30663 1 196 . 1 . 1 42 42 MET H H 1 7.912 . . . . . . . A 72 MET H . 30663 1 197 . 1 . 1 42 42 MET C C 13 174.990 . . . . . . . A 72 MET C . 30663 1 198 . 1 . 1 42 42 MET CA C 13 53.943 . . . . . . . A 72 MET CA . 30663 1 199 . 1 . 1 42 42 MET CB C 13 34.444 . . . . . . . A 72 MET CB . 30663 1 200 . 1 . 1 42 42 MET N N 15 119.654 . . . . . . . A 72 MET N . 30663 1 201 . 1 . 1 43 43 ASP H H 1 8.842 . . . . . . . A 73 ASP H . 30663 1 202 . 1 . 1 43 43 ASP C C 13 174.518 . . . . . . . A 73 ASP C . 30663 1 203 . 1 . 1 43 43 ASP CA C 13 55.270 . . . . . . . A 73 ASP CA . 30663 1 204 . 1 . 1 43 43 ASP CB C 13 42.709 . . . . . . . A 73 ASP CB . 30663 1 205 . 1 . 1 43 43 ASP N N 15 122.534 . . . . . . . A 73 ASP N . 30663 1 206 . 1 . 1 44 44 VAL H H 1 8.716 . . . . . . . A 74 VAL H . 30663 1 207 . 1 . 1 44 44 VAL C C 13 175.241 . . . . . . . A 74 VAL C . 30663 1 208 . 1 . 1 44 44 VAL CA C 13 60.646 . . . . . . . A 74 VAL CA . 30663 1 209 . 1 . 1 44 44 VAL CB C 13 35.249 . . . . . . . A 74 VAL CB . 30663 1 210 . 1 . 1 44 44 VAL N N 15 121.272 . . . . . . . A 74 VAL N . 30663 1 211 . 1 . 1 45 45 LEU H H 1 9.190 . . . . . . . A 75 LEU H . 30663 1 212 . 1 . 1 45 45 LEU C C 13 174.642 . . . . . . . A 75 LEU C . 30663 1 213 . 1 . 1 45 45 LEU CA C 13 53.594 . . . . . . . A 75 LEU CA . 30663 1 214 . 1 . 1 45 45 LEU CB C 13 44.731 . . . . . . . A 75 LEU CB . 30663 1 215 . 1 . 1 45 45 LEU N N 15 127.040 . . . . . . . A 75 LEU N . 30663 1 216 . 1 . 1 46 46 GLU H H 1 8.961 . . . . . . . A 76 GLU H . 30663 1 217 . 1 . 1 46 46 GLU CA C 13 54.564 . . . . . . . A 76 GLU CA . 30663 1 218 . 1 . 1 46 46 GLU CB C 13 31.740 . . . . . . . A 76 GLU CB . 30663 1 219 . 1 . 1 46 46 GLU N N 15 124.877 . . . . . . . A 76 GLU N . 30663 1 220 . 1 . 1 47 47 LEU H H 1 9.142 . . . . . . . A 77 LEU H . 30663 1 221 . 1 . 1 47 47 LEU C C 13 174.668 . . . . . . . A 77 LEU C . 30663 1 222 . 1 . 1 47 47 LEU CA C 13 54.207 . . . . . . . A 77 LEU CA . 30663 1 223 . 1 . 1 47 47 LEU CB C 13 44.705 . . . . . . . A 77 LEU CB . 30663 1 224 . 1 . 1 47 47 LEU N N 15 125.030 . . . . . . . A 77 LEU N . 30663 1 225 . 1 . 1 48 48 ASN H H 1 9.015 . . . . . . . A 78 ASN H . 30663 1 226 . 1 . 1 48 48 ASN C C 13 173.900 . . . . . . . A 78 ASN C . 30663 1 227 . 1 . 1 48 48 ASN CA C 13 52.740 . . . . . . . A 78 ASN CA . 30663 1 228 . 1 . 1 48 48 ASN CB C 13 42.428 . . . . . . . A 78 ASN CB . 30663 1 229 . 1 . 1 48 48 ASN N N 15 122.704 . . . . . . . A 78 ASN N . 30663 1 230 . 1 . 1 49 49 ILE H H 1 9.236 . . . . . . . A 79 ILE H . 30663 1 231 . 1 . 1 49 49 ILE CA C 13 59.901 . . . . . . . A 79 ILE CA . 30663 1 232 . 1 . 1 49 49 ILE CB C 13 41.703 . . . . . . . A 79 ILE CB . 30663 1 233 . 1 . 1 49 49 ILE N N 15 125.703 . . . . . . . A 79 ILE N . 30663 1 234 . 1 . 1 50 50 THR H H 1 8.639 . . . . . . . A 80 THR H . 30663 1 235 . 1 . 1 50 50 THR CA C 13 62.392 . . . . . . . A 80 THR CA . 30663 1 236 . 1 . 1 50 50 THR CB C 13 69.739 . . . . . . . A 80 THR CB . 30663 1 237 . 1 . 1 50 50 THR N N 15 123.376 . . . . . . . A 80 THR N . 30663 1 238 . 1 . 1 51 51 LEU H H 1 8.681 . . . . . . . A 81 LEU H . 30663 1 239 . 1 . 1 51 51 LEU CA C 13 52.290 . . . . . . . A 81 LEU CA . 30663 1 240 . 1 . 1 51 51 LEU CB C 13 41.639 . . . . . . . A 81 LEU CB . 30663 1 241 . 1 . 1 51 51 LEU N N 15 126.353 . . . . . . . A 81 LEU N . 30663 1 242 . 1 . 1 52 52 PRO C C 13 176.505 . . . . . . . A 82 PRO C . 30663 1 243 . 1 . 1 52 52 PRO CA C 13 62.766 . . . . . . . A 82 PRO CA . 30663 1 244 . 1 . 1 52 52 PRO CB C 13 32.301 . . . . . . . A 82 PRO CB . 30663 1 245 . 1 . 1 53 53 GLU H H 1 8.417 . . . . . . . A 83 GLU H . 30663 1 246 . 1 . 1 53 53 GLU C C 13 176.784 . . . . . . . A 83 GLU C . 30663 1 247 . 1 . 1 53 53 GLU CA C 13 56.894 . . . . . . . A 83 GLU CA . 30663 1 248 . 1 . 1 53 53 GLU CB C 13 30.466 . . . . . . . A 83 GLU CB . 30663 1 249 . 1 . 1 53 53 GLU N N 15 121.410 . . . . . . . A 83 GLU N . 30663 1 250 . 1 . 1 54 54 GLN H H 1 8.648 . . . . . . . A 84 GLN H . 30663 1 251 . 1 . 1 54 54 GLN C C 13 175.911 . . . . . . . A 84 GLN C . 30663 1 252 . 1 . 1 54 54 GLN CA C 13 55.834 . . . . . . . A 84 GLN CA . 30663 1 253 . 1 . 1 54 54 GLN CB C 13 29.652 . . . . . . . A 84 GLN CB . 30663 1 254 . 1 . 1 54 54 GLN N N 15 123.260 . . . . . . . A 84 GLN N . 30663 1 stop_ save_