data_30646 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30646 _Entry.Title ; Influenza B M2 Proton Channel in the Open State - SSNMR Structure at pH 4.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-21 _Entry.Accession_date 2019-07-21 _Entry.Last_release_date 2019-07-29 _Entry.Original_release_date 2019-07-29 _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' 30646 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 V. Mandala V. S. . . 30646 2 A. Loftis A. R. . . 30646 3 A. Shcherbakov A. S. . . 30646 4 B. Pentelute B. L. . . 30646 5 M. Hong M. . . . 30646 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Closed State' . 30646 'Four Helix Bundle' . 30646 'Proton Channel' . 30646 'VIRAL PROTEIN' . 30646 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30646 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 204 30646 '15N chemical shifts' 34 30646 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 . . 2020-01-30 . original BMRB . 30646 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PVT . 30646 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30646 _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 ; Atomic Structures of a Closed and Open Proton Channel in Lipid Bilayers Reveal the Asymmetric Conduction Mechanism ; _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 V. Mandala V. S. . . 30646 1 2 A. Loftis A. R. . . 30646 1 3 A. Shcherbakov A. S. . . 30646 1 4 B. Pentelute B. L. . . 30646 1 5 M. Hong M. . . . 30646 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30646 _Assembly.ID 1 _Assembly.Name 'BM2 protein' _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 'all free' _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 . . . . . . 30646 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30646 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30646 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 30646 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30646 _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,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MFEPFQILSICSFILSALHF MAWTIGHLNQIKRGVNMKIR IKGPNKETINR ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5953.146 _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 . MET . 30646 1 2 . PHE . 30646 1 3 . GLU . 30646 1 4 . PRO . 30646 1 5 . PHE . 30646 1 6 . GLN . 30646 1 7 . ILE . 30646 1 8 . LEU . 30646 1 9 . SER . 30646 1 10 . ILE . 30646 1 11 . CYS . 30646 1 12 . SER . 30646 1 13 . PHE . 30646 1 14 . ILE . 30646 1 15 . LEU . 30646 1 16 . SER . 30646 1 17 . ALA . 30646 1 18 . LEU . 30646 1 19 . HIS . 30646 1 20 . PHE . 30646 1 21 . MET . 30646 1 22 . ALA . 30646 1 23 . TRP . 30646 1 24 . THR . 30646 1 25 . ILE . 30646 1 26 . GLY . 30646 1 27 . HIS . 30646 1 28 . LEU . 30646 1 29 . ASN . 30646 1 30 . GLN . 30646 1 31 . ILE . 30646 1 32 . LYS . 30646 1 33 . ARG . 30646 1 34 . GLY . 30646 1 35 . VAL . 30646 1 36 . ASN . 30646 1 37 . MET . 30646 1 38 . LYS . 30646 1 39 . ILE . 30646 1 40 . ARG . 30646 1 41 . ILE . 30646 1 42 . LYS . 30646 1 43 . GLY . 30646 1 44 . PRO . 30646 1 45 . ASN . 30646 1 46 . LYS . 30646 1 47 . GLU . 30646 1 48 . THR . 30646 1 49 . ILE . 30646 1 50 . ASN . 30646 1 51 . ARG . 30646 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 30646 1 . PHE 2 2 30646 1 . GLU 3 3 30646 1 . PRO 4 4 30646 1 . PHE 5 5 30646 1 . GLN 6 6 30646 1 . ILE 7 7 30646 1 . LEU 8 8 30646 1 . SER 9 9 30646 1 . ILE 10 10 30646 1 . CYS 11 11 30646 1 . SER 12 12 30646 1 . PHE 13 13 30646 1 . ILE 14 14 30646 1 . LEU 15 15 30646 1 . SER 16 16 30646 1 . ALA 17 17 30646 1 . LEU 18 18 30646 1 . HIS 19 19 30646 1 . PHE 20 20 30646 1 . MET 21 21 30646 1 . ALA 22 22 30646 1 . TRP 23 23 30646 1 . THR 24 24 30646 1 . ILE 25 25 30646 1 . GLY 26 26 30646 1 . HIS 27 27 30646 1 . LEU 28 28 30646 1 . ASN 29 29 30646 1 . GLN 30 30 30646 1 . ILE 31 31 30646 1 . LYS 32 32 30646 1 . ARG 33 33 30646 1 . GLY 34 34 30646 1 . VAL 35 35 30646 1 . ASN 36 36 30646 1 . MET 37 37 30646 1 . LYS 38 38 30646 1 . ILE 39 39 30646 1 . ARG 40 40 30646 1 . ILE 41 41 30646 1 . LYS 42 42 30646 1 . GLY 43 43 30646 1 . PRO 44 44 30646 1 . ASN 45 45 30646 1 . LYS 46 46 30646 1 . GLU 47 47 30646 1 . THR 48 48 30646 1 . ILE 49 49 30646 1 . ASN 50 50 30646 1 . ARG 51 51 30646 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 30646 _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 . 1601064 organism . 'Influenza B virus (B/Maryland/1/2001)' 'Influenza B virus' . . Viruses . Betainfluenzavirus 'Influenza B virus' B/Maryland/1/2001 . . . . . . . . . . BM2 . 30646 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 30646 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . Plasmid . . pET-SUMO . . . 30646 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30646 _Sample.ID 1 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details '0.26 mg/uL [U-13C; U-15N] Influenza B M2 Proton Channel, 0.48 mg/uL POPE, aqueous buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'aqueous buffer' _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 'Influenza B M2 Proton Channel' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.26 . . mg/uL 0.02 . . . 30646 1 2 POPE 'natural abundance' . . . . . . 0.48 . . mg/uL 0.05 . . . 30646 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30646 _Sample.ID 2 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details '0.26 mg/uL [U-13C; U-15N] Influenza B M2 Proton Channel, 0.38 mg/uL POPC, 0.10 mg/uL POPG, aqueous buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'aqueous buffer' _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 'Influenza B M2 Proton Channel' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.26 . . mg/uL 0.02 . . . 30646 2 2 POPC 'natural abundance' . . . . . . 0.38 . . mg/uL 0.05 . . . 30646 2 3 POPG 'natural abundance' . . . . . . 0.10 . . mg/uL 0.02 . . . 30646 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30646 _Sample.ID 3 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.13 mg/uL [U-13C; U-15N] and 4-19F-F5, 4-19F-F20 Influenza B M2 Proton Channel, 0.31 mg/uL POPC, 0.08 mg/uL POPG, aqueous buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'aqueous buffer' _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 'Influenza B M2 Proton Channel' '[U-13C; U-15N] and 4-19F-F5, 4-19F-F20' . . 1 $entity_1 . . 0.13 . . mg/uL 0.02 . . . 30646 3 2 POPC 'natural abundance' . . . . . . 0.31 . . mg/uL 0.04 . . . 30646 3 3 POPG 'natural abundance' . . . . . . 0.08 . . mg/uL 0.02 . . . 30646 3 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 30646 _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' 20 0.02 mM 30646 1 pH 4.5 0.2 pH 30646 1 pressure 1 0.05 atm 30646 1 temperature 285 5 K 30646 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30646 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.47 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30646 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30646 1 . 'structure calculation' 30646 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30646 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30646 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30646 2 . 'peak picking' 30646 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30646 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 2.1-3.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30646 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30646 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 30646 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30646 _NMR_spectrometer.ID 2 _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 30646 _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 II' . 800 . . . 30646 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 30646 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 30646 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D CORD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 2 '2D NC TEDOR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 3 '3D NCCX-TEDOR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 4 '3D CCC CORD-CORD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 5 '2D NC NH-DIPSHIFT' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 6 '2D CC Water-edited' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 7 '1D 13C-19F REDOR' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30646 1 8 '2D CORD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 1 9 '2D NC TEDOR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30646 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 30646 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; 13C chemical shifts were referenced to the tetramethylsilane (TMS) scale and 15N chemical shifts were referenced to the liquid ammonia scale. ; 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 adamantane 'methyl carbons' . . . . ppm 38.48 external direct 0.25 . . . . . 30646 1 N 15 NAV nitrogen . . . . ppm 122.00 external direct 0.1 . . . . . 30646 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 30646 _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 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 1.0 _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 Estimation _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 CORD' . . . 30646 1 2 '2D NC TEDOR' . . . 30646 1 3 '3D NCCX-TEDOR' . . . 30646 1 4 '3D CCC CORD-CORD' . . . 30646 1 5 '2D NC NH-DIPSHIFT' . . . 30646 1 6 '2D CC Water-edited' . . . 30646 1 7 '1D 13C-19F REDOR' . . . 30646 1 8 '2D CORD' . . . 30646 1 9 '2D NC TEDOR' . . . 30646 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 2 2 PHE CA C 13 56.5 0.5 . 1 . . . . A 2 PHE CA . 30646 1 2 . 1 . 1 2 2 PHE CB C 13 36.4 0.5 . 1 . . . . A 2 PHE CB . 30646 1 3 . 1 . 1 3 3 GLU C C 13 174.8 0.5 . 1 . . . . A 3 GLU C . 30646 1 4 . 1 . 1 3 3 GLU CA C 13 52.9 0.5 . 1 . . . . A 3 GLU CA . 30646 1 5 . 1 . 1 3 3 GLU CB C 13 26.4 0.5 . 1 . . . . A 3 GLU CB . 30646 1 6 . 1 . 1 3 3 GLU CG C 13 33.9 0.5 . 1 . . . . A 3 GLU CG . 30646 1 7 . 1 . 1 3 3 GLU CD C 13 180.5 0.5 . 1 . . . . A 3 GLU CD . 30646 1 8 . 1 . 1 4 4 PRO C C 13 175.9 0.5 . 1 . . . . A 4 PRO C . 30646 1 9 . 1 . 1 4 4 PRO CA C 13 64.7 0.5 . 1 . . . . A 4 PRO CA . 30646 1 10 . 1 . 1 4 4 PRO CB C 13 30.4 0.5 . 1 . . . . A 4 PRO CB . 30646 1 11 . 1 . 1 4 4 PRO CG C 13 25.9 0.5 . 1 . . . . A 4 PRO CG . 30646 1 12 . 1 . 1 4 4 PRO CD C 13 48.7 0.5 . 1 . . . . A 4 PRO CD . 30646 1 13 . 1 . 1 4 4 PRO N N 15 136.9 1.0 . 1 . . . . A 4 PRO N . 30646 1 14 . 1 . 1 5 5 PHE CA C 13 56.9 0.5 . 1 . . . . A 5 PHE CA . 30646 1 15 . 1 . 1 5 5 PHE CB C 13 36.2 0.5 . 1 . . . . A 5 PHE CB . 30646 1 16 . 1 . 1 5 5 PHE CG C 13 135.9 0.5 . 1 . . . . A 5 PHE CG . 30646 1 17 . 1 . 1 5 5 PHE CD1 C 13 130 0.5 . 3 . . . . A 5 PHE CD1 . 30646 1 18 . 1 . 1 5 5 PHE CD2 C 13 130 0.5 . 3 . . . . A 5 PHE CD2 . 30646 1 19 . 1 . 1 5 5 PHE CE1 C 13 128.4 0.5 . 3 . . . . A 5 PHE CE1 . 30646 1 20 . 1 . 1 5 5 PHE CE2 C 13 128.4 0.5 . 3 . . . . A 5 PHE CE2 . 30646 1 21 . 1 . 1 6 6 GLN CA C 13 53.8 0.5 . 1 . . . . A 6 GLN CA . 30646 1 22 . 1 . 1 6 6 GLN CB C 13 27.1 0.5 . 1 . . . . A 6 GLN CB . 30646 1 23 . 1 . 1 6 6 GLN CG C 13 32.1 0.5 . 1 . . . . A 6 GLN CG . 30646 1 24 . 1 . 1 6 6 GLN CD C 13 178.1 0.5 . 1 . . . . A 6 GLN CD . 30646 1 25 . 1 . 1 7 7 ILE C C 13 176.4 0.5 . 1 . . . . A 7 ILE C . 30646 1 26 . 1 . 1 7 7 ILE CA C 13 64 0.5 . 1 . . . . A 7 ILE CA . 30646 1 27 . 1 . 1 7 7 ILE CB C 13 36.8 0.5 . 1 . . . . A 7 ILE CB . 30646 1 28 . 1 . 1 7 7 ILE CG1 C 13 28 0.5 . 1 . . . . A 7 ILE CG1 . 30646 1 29 . 1 . 1 7 7 ILE CG2 C 13 15.9 0.5 . 1 . . . . A 7 ILE CG2 . 30646 1 30 . 1 . 1 7 7 ILE CD1 C 13 12.3 0.5 . 1 . . . . A 7 ILE CD1 . 30646 1 31 . 1 . 1 7 7 ILE N N 15 122.6 1.0 . 1 . . . . A 7 ILE N . 30646 1 32 . 1 . 1 8 8 LEU C C 13 176.7 0.5 . 1 . . . . A 8 LEU C . 30646 1 33 . 1 . 1 8 8 LEU CA C 13 56.7 0.5 . 1 . . . . A 8 LEU CA . 30646 1 34 . 1 . 1 8 8 LEU CB C 13 39.6 0.5 . 1 . . . . A 8 LEU CB . 30646 1 35 . 1 . 1 8 8 LEU CG C 13 25.9 0.5 . 1 . . . . A 8 LEU CG . 30646 1 36 . 1 . 1 8 8 LEU CD1 C 13 24.9 0.5 . 1 . . . . A 8 LEU CD1 . 30646 1 37 . 1 . 1 8 8 LEU CD2 C 13 22.5 0.5 . 1 . . . . A 8 LEU CD2 . 30646 1 38 . 1 . 1 8 8 LEU N N 15 120.5 1.0 . 1 . . . . A 8 LEU N . 30646 1 39 . 1 . 1 9 9 SER C C 13 176.1 0.5 . 1 . . . . A 9 SER C . 30646 1 40 . 1 . 1 9 9 SER CA C 13 60.5 0.5 . 1 . . . . A 9 SER CA . 30646 1 41 . 1 . 1 9 9 SER CB C 13 60.9 0.5 . 1 . . . . A 9 SER CB . 30646 1 42 . 1 . 1 9 9 SER N N 15 116.7 1.0 . 1 . . . . A 9 SER N . 30646 1 43 . 1 . 1 10 10 ILE C C 13 175.8 0.5 . 1 . . . . A 10 ILE C . 30646 1 44 . 1 . 1 10 10 ILE CA C 13 63.7 0.5 . 1 . . . . A 10 ILE CA . 30646 1 45 . 1 . 1 10 10 ILE CB C 13 36.1 0.5 . 1 . . . . A 10 ILE CB . 30646 1 46 . 1 . 1 10 10 ILE CG1 C 13 27.7 0.5 . 1 . . . . A 10 ILE CG1 . 30646 1 47 . 1 . 1 10 10 ILE CG2 C 13 15.7 0.5 . 1 . . . . A 10 ILE CG2 . 30646 1 48 . 1 . 1 10 10 ILE CD1 C 13 12.4 0.5 . 1 . . . . A 10 ILE CD1 . 30646 1 49 . 1 . 1 10 10 ILE N N 15 119.2 1.0 . 1 . . . . A 10 ILE N . 30646 1 50 . 1 . 1 11 11 CYS C C 13 175.2 0.5 . 1 . . . . A 11 CYS C . 30646 1 51 . 1 . 1 11 11 CYS CA C 13 63.1 0.5 . 1 . . . . A 11 CYS CA . 30646 1 52 . 1 . 1 11 11 CYS CB C 13 25.3 0.5 . 1 . . . . A 11 CYS CB . 30646 1 53 . 1 . 1 11 11 CYS N N 15 118.7 1.0 . 1 . . . . A 11 CYS N . 30646 1 54 . 1 . 1 12 12 SER C C 13 175.4 0.5 . 1 . . . . A 12 SER C . 30646 1 55 . 1 . 1 12 12 SER CA C 13 60.3 0.5 . 1 . . . . A 12 SER CA . 30646 1 56 . 1 . 1 12 12 SER CB C 13 60.8 0.5 . 1 . . . . A 12 SER CB . 30646 1 57 . 1 . 1 12 12 SER N N 15 115.9 1.0 . 1 . . . . A 12 SER N . 30646 1 58 . 1 . 1 13 13 PHE C C 13 175.5 0.5 . 1 . . . . A 13 PHE C . 30646 1 59 . 1 . 1 13 13 PHE CA C 13 59.8 0.5 . 1 . . . . A 13 PHE CA . 30646 1 60 . 1 . 1 13 13 PHE CB C 13 37.6 0.5 . 1 . . . . A 13 PHE CB . 30646 1 61 . 1 . 1 13 13 PHE CG C 13 135.2 0.5 . 1 . . . . A 13 PHE CG . 30646 1 62 . 1 . 1 13 13 PHE CD1 C 13 129.1 0.5 . 3 . . . . A 13 PHE CD1 . 30646 1 63 . 1 . 1 13 13 PHE CD2 C 13 129.1 0.5 . 3 . . . . A 13 PHE CD2 . 30646 1 64 . 1 . 1 13 13 PHE CE1 C 13 128.6 0.5 . 3 . . . . A 13 PHE CE1 . 30646 1 65 . 1 . 1 13 13 PHE CE2 C 13 128.6 0.5 . 3 . . . . A 13 PHE CE2 . 30646 1 66 . 1 . 1 13 13 PHE N N 15 120.7 1.0 . 1 . . . . A 13 PHE N . 30646 1 67 . 1 . 1 14 14 ILE C C 13 176.6 0.5 . 1 . . . . A 14 ILE C . 30646 1 68 . 1 . 1 14 14 ILE CA C 13 63.6 0.5 . 1 . . . . A 14 ILE CA . 30646 1 69 . 1 . 1 14 14 ILE CB C 13 36.5 0.5 . 1 . . . . A 14 ILE CB . 30646 1 70 . 1 . 1 14 14 ILE CG1 C 13 27.9 0.5 . 1 . . . . A 14 ILE CG1 . 30646 1 71 . 1 . 1 14 14 ILE CG2 C 13 15.8 0.5 . 1 . . . . A 14 ILE CG2 . 30646 1 72 . 1 . 1 14 14 ILE CD1 C 13 12.1 0.5 . 1 . . . . A 14 ILE CD1 . 30646 1 73 . 1 . 1 14 14 ILE N N 15 119.2 1.0 . 1 . . . . A 14 ILE N . 30646 1 74 . 1 . 1 15 15 LEU C C 13 176.2 0.5 . 1 . . . . A 15 LEU C . 30646 1 75 . 1 . 1 15 15 LEU CA C 13 56.6 0.5 . 1 . . . . A 15 LEU CA . 30646 1 76 . 1 . 1 15 15 LEU CB C 13 39.8 0.5 . 1 . . . . A 15 LEU CB . 30646 1 77 . 1 . 1 15 15 LEU CG C 13 24.9 0.5 . 1 . . . . A 15 LEU CG . 30646 1 78 . 1 . 1 15 15 LEU CD1 C 13 24.9 0.5 . 1 . . . . A 15 LEU CD1 . 30646 1 79 . 1 . 1 15 15 LEU CD2 C 13 23.8 0.5 . 1 . . . . A 15 LEU CD2 . 30646 1 80 . 1 . 1 15 15 LEU N N 15 119.8 1.0 . 1 . . . . A 15 LEU N . 30646 1 81 . 1 . 1 16 16 SER C C 13 175 0.5 . 1 . . . . A 16 SER C . 30646 1 82 . 1 . 1 16 16 SER CA C 13 60.6 0.5 . 1 . . . . A 16 SER CA . 30646 1 83 . 1 . 1 16 16 SER CB C 13 60.9 0.5 . 1 . . . . A 16 SER CB . 30646 1 84 . 1 . 1 16 16 SER N N 15 116.1 1.0 . 1 . . . . A 16 SER N . 30646 1 85 . 1 . 1 17 17 ALA C C 13 176.5 0.5 . 1 . . . . A 17 ALA C . 30646 1 86 . 1 . 1 17 17 ALA CA C 13 53.6 0.5 . 1 . . . . A 17 ALA CA . 30646 1 87 . 1 . 1 17 17 ALA CB C 13 15.6 0.5 . 1 . . . . A 17 ALA CB . 30646 1 88 . 1 . 1 17 17 ALA N N 15 126 1.0 . 1 . . . . A 17 ALA N . 30646 1 89 . 1 . 1 18 18 LEU C C 13 175.3 0.5 . 1 . . . . A 18 LEU C . 30646 1 90 . 1 . 1 18 18 LEU CA C 13 56.2 0.5 . 1 . . . . A 18 LEU CA . 30646 1 91 . 1 . 1 18 18 LEU CB C 13 40.4 0.5 . 1 . . . . A 18 LEU CB . 30646 1 92 . 1 . 1 18 18 LEU CG C 13 25 0.5 . 1 . . . . A 18 LEU CG . 30646 1 93 . 1 . 1 18 18 LEU CD1 C 13 24.5 0.5 . 1 . . . . A 18 LEU CD1 . 30646 1 94 . 1 . 1 18 18 LEU CD2 C 13 21.5 0.5 . 1 . . . . A 18 LEU CD2 . 30646 1 95 . 1 . 1 18 18 LEU N N 15 119.9 1.0 . 1 . . . . A 18 LEU N . 30646 1 96 . 1 . 1 19 19 HIS C C 13 176.6 0.5 . 1 . . . . A 19 HIS C . 30646 1 97 . 1 . 1 19 19 HIS CA C 13 55.5 0.5 . 1 . . . . A 19 HIS CA . 30646 1 98 . 1 . 1 19 19 HIS CB C 13 26.2 0.5 . 1 . . . . A 19 HIS CB . 30646 1 99 . 1 . 1 19 19 HIS CG C 13 129.8 0.5 . 1 . . . . A 19 HIS CG . 30646 1 100 . 1 . 1 19 19 HIS CD2 C 13 118.1 0.5 . 1 . . . . A 19 HIS CD2 . 30646 1 101 . 1 . 1 19 19 HIS CE1 C 13 136.7 0.5 . 1 . . . . A 19 HIS CE1 . 30646 1 102 . 1 . 1 20 20 PHE C C 13 174.9 0.5 . 1 . . . . A 20 PHE C . 30646 1 103 . 1 . 1 20 20 PHE CA C 13 60 0.5 . 1 . . . . A 20 PHE CA . 30646 1 104 . 1 . 1 20 20 PHE CB C 13 37.4 0.5 . 1 . . . . A 20 PHE CB . 30646 1 105 . 1 . 1 20 20 PHE CG C 13 135 0.5 . 1 . . . . A 20 PHE CG . 30646 1 106 . 1 . 1 20 20 PHE CD1 C 13 129.1 0.5 . 3 . . . . A 20 PHE CD1 . 30646 1 107 . 1 . 1 20 20 PHE CD2 C 13 129.1 0.5 . 3 . . . . A 20 PHE CD2 . 30646 1 108 . 1 . 1 20 20 PHE CE1 C 13 128.3 0.5 . 3 . . . . A 20 PHE CE1 . 30646 1 109 . 1 . 1 20 20 PHE CE2 C 13 128.3 0.5 . 3 . . . . A 20 PHE CE2 . 30646 1 110 . 1 . 1 20 20 PHE N N 15 122.2 1.0 . 1 . . . . A 20 PHE N . 30646 1 111 . 1 . 1 21 21 MET C C 13 175.2 0.5 . 1 . . . . A 21 MET C . 30646 1 112 . 1 . 1 21 21 MET CA C 13 57.8 0.5 . 1 . . . . A 21 MET CA . 30646 1 113 . 1 . 1 21 21 MET CB C 13 30.8 0.5 . 1 . . . . A 21 MET CB . 30646 1 114 . 1 . 1 21 21 MET CG C 13 31.6 0.5 . 1 . . . . A 21 MET CG . 30646 1 115 . 1 . 1 21 21 MET N N 15 120.8 1.0 . 1 . . . . A 21 MET N . 30646 1 116 . 1 . 1 22 22 ALA C C 13 177 0.5 . 1 . . . . A 22 ALA C . 30646 1 117 . 1 . 1 22 22 ALA CA C 13 53.7 0.5 . 1 . . . . A 22 ALA CA . 30646 1 118 . 1 . 1 22 22 ALA CB C 13 16.5 0.5 . 1 . . . . A 22 ALA CB . 30646 1 119 . 1 . 1 22 22 ALA N N 15 122.6 1.0 . 1 . . . . A 22 ALA N . 30646 1 120 . 1 . 1 23 23 TRP C C 13 176.4 0.5 . 1 . . . . A 23 TRP C . 30646 1 121 . 1 . 1 23 23 TRP CA C 13 60.3 0.5 . 1 . . . . A 23 TRP CA . 30646 1 122 . 1 . 1 23 23 TRP CB C 13 26.4 0.5 . 1 . . . . A 23 TRP CB . 30646 1 123 . 1 . 1 23 23 TRP CG C 13 112.1 0.5 . 1 . . . . A 23 TRP CG . 30646 1 124 . 1 . 1 23 23 TRP CD1 C 13 121.4 0.5 . 1 . . . . A 23 TRP CD1 . 30646 1 125 . 1 . 1 23 23 TRP CE2 C 13 136.4 0.5 . 1 . . . . A 23 TRP CE2 . 30646 1 126 . 1 . 1 23 23 TRP N N 15 119.5 1.0 . 1 . . . . A 23 TRP N . 30646 1 127 . 1 . 1 24 24 THR C C 13 174.3 0.5 . 1 . . . . A 24 THR C . 30646 1 128 . 1 . 1 24 24 THR CA C 13 66 0.5 . 1 . . . . A 24 THR CA . 30646 1 129 . 1 . 1 24 24 THR CB C 13 66.3 0.5 . 1 . . . . A 24 THR CB . 30646 1 130 . 1 . 1 24 24 THR CG2 C 13 19.8 0.5 . 1 . . . . A 24 THR CG2 . 30646 1 131 . 1 . 1 24 24 THR N N 15 119.2 1.0 . 1 . . . . A 24 THR N . 30646 1 132 . 1 . 1 25 25 ILE C C 13 175.8 0.5 . 1 . . . . A 25 ILE C . 30646 1 133 . 1 . 1 25 25 ILE CA C 13 63.7 0.5 . 1 . . . . A 25 ILE CA . 30646 1 134 . 1 . 1 25 25 ILE CB C 13 36.1 0.5 . 1 . . . . A 25 ILE CB . 30646 1 135 . 1 . 1 25 25 ILE CG1 C 13 27.8 0.5 . 1 . . . . A 25 ILE CG1 . 30646 1 136 . 1 . 1 25 25 ILE CG2 C 13 15.9 0.5 . 1 . . . . A 25 ILE CG2 . 30646 1 137 . 1 . 1 25 25 ILE CD1 C 13 12.2 0.5 . 1 . . . . A 25 ILE CD1 . 30646 1 138 . 1 . 1 25 25 ILE N N 15 121.3 1.0 . 1 . . . . A 25 ILE N . 30646 1 139 . 1 . 1 26 26 GLY C C 13 174.5 0.5 . 1 . . . . A 26 GLY C . 30646 1 140 . 1 . 1 26 26 GLY CA C 13 45.3 0.5 . 1 . . . . A 26 GLY CA . 30646 1 141 . 1 . 1 26 26 GLY N N 15 107 1.0 . 1 . . . . A 26 GLY N . 30646 1 142 . 1 . 1 27 27 HIS C C 13 172.4 0.5 . 1 . . . . A 27 HIS C . 30646 1 143 . 1 . 1 27 27 HIS CA C 13 56.7 0.5 . 1 . . . . A 27 HIS CA . 30646 1 144 . 1 . 1 27 27 HIS CB C 13 26.5 0.5 . 1 . . . . A 27 HIS CB . 30646 1 145 . 1 . 1 27 27 HIS CG C 13 129.7 0.5 . 1 . . . . A 27 HIS CG . 30646 1 146 . 1 . 1 27 27 HIS CD2 C 13 118 0.5 . 1 . . . . A 27 HIS CD2 . 30646 1 147 . 1 . 1 27 27 HIS CE1 C 13 136.9 0.5 . 1 . . . . A 27 HIS CE1 . 30646 1 148 . 1 . 1 28 28 LEU C C 13 172.5 0.5 . 1 . . . . A 28 LEU C . 30646 1 149 . 1 . 1 28 28 LEU CA C 13 53.4 0.5 . 1 . . . . A 28 LEU CA . 30646 1 150 . 1 . 1 28 28 LEU CB C 13 40 0.5 . 1 . . . . A 28 LEU CB . 30646 1 151 . 1 . 1 28 28 LEU CG C 13 26.1 0.5 . 1 . . . . A 28 LEU CG . 30646 1 152 . 1 . 1 28 28 LEU CD1 C 13 24.3 0.5 . 2 . . . . A 28 LEU CD1 . 30646 1 153 . 1 . 1 28 28 LEU CD2 C 13 24.3 0.5 . 2 . . . . A 28 LEU CD2 . 30646 1 154 . 1 . 1 28 28 LEU N N 15 130 1.0 . 1 . . . . A 28 LEU N . 30646 1 155 . 1 . 1 29 29 ASN C C 13 171.9 0.5 . 1 . . . . A 29 ASN C . 30646 1 156 . 1 . 1 29 29 ASN CA C 13 50.7 0.5 . 1 . . . . A 29 ASN CA . 30646 1 157 . 1 . 1 29 29 ASN CB C 13 40 0.5 . 1 . . . . A 29 ASN CB . 30646 1 158 . 1 . 1 29 29 ASN CG C 13 174.5 0.5 . 1 . . . . A 29 ASN CG . 30646 1 159 . 1 . 1 29 29 ASN N N 15 127.7 1.0 . 1 . . . . A 29 ASN N . 30646 1 160 . 1 . 1 30 30 GLN C C 13 172.3 0.5 . 1 . . . . A 30 GLN C . 30646 1 161 . 1 . 1 30 30 GLN CA C 13 52.8 0.5 . 1 . . . . A 30 GLN CA . 30646 1 162 . 1 . 1 30 30 GLN CB C 13 32 0.5 . 1 . . . . A 30 GLN CB . 30646 1 163 . 1 . 1 30 30 GLN CG C 13 33.2 0.5 . 1 . . . . A 30 GLN CG . 30646 1 164 . 1 . 1 30 30 GLN CD C 13 176.4 0.5 . 1 . . . . A 30 GLN CD . 30646 1 165 . 1 . 1 30 30 GLN N N 15 125.8 1.0 . 1 . . . . A 30 GLN N . 30646 1 166 . 1 . 1 31 31 ILE C C 13 172.8 0.5 . 1 . . . . A 31 ILE C . 30646 1 167 . 1 . 1 31 31 ILE CA C 13 58.2 0.5 . 1 . . . . A 31 ILE CA . 30646 1 168 . 1 . 1 31 31 ILE CB C 13 40.3 0.5 . 1 . . . . A 31 ILE CB . 30646 1 169 . 1 . 1 31 31 ILE CG1 C 13 26.1 0.5 . 1 . . . . A 31 ILE CG1 . 30646 1 170 . 1 . 1 31 31 ILE CG2 C 13 15.4 0.5 . 1 . . . . A 31 ILE CG2 . 30646 1 171 . 1 . 1 31 31 ILE CD1 C 13 13.4 0.5 . 1 . . . . A 31 ILE CD1 . 30646 1 172 . 1 . 1 31 31 ILE N N 15 125.7 1.0 . 1 . . . . A 31 ILE N . 30646 1 173 . 1 . 1 32 32 LYS C C 13 173.2 0.5 . 1 . . . . A 32 LYS C . 30646 1 174 . 1 . 1 32 32 LYS CA C 13 52.7 0.5 . 1 . . . . A 32 LYS CA . 30646 1 175 . 1 . 1 32 32 LYS CB C 13 30.8 0.5 . 1 . . . . A 32 LYS CB . 30646 1 176 . 1 . 1 32 32 LYS CG C 13 26.1 0.5 . 1 . . . . A 32 LYS CG . 30646 1 177 . 1 . 1 32 32 LYS CD C 13 27.6 0.5 . 1 . . . . A 32 LYS CD . 30646 1 178 . 1 . 1 32 32 LYS CE C 13 40.2 0.5 . 1 . . . . A 32 LYS CE . 30646 1 179 . 1 . 1 32 32 LYS N N 15 127.1 1.0 . 1 . . . . A 32 LYS N . 30646 1 180 . 1 . 1 32 32 LYS NZ N 15 34.6 1.0 . 1 . . . . A 32 LYS NZ . 30646 1 181 . 1 . 1 33 33 ARG C C 13 175.9 0.5 . 1 . . . . A 33 ARG C . 30646 1 182 . 1 . 1 33 33 ARG CA C 13 53.3 0.5 . 1 . . . . A 33 ARG CA . 30646 1 183 . 1 . 1 33 33 ARG CB C 13 29.6 0.5 . 1 . . . . A 33 ARG CB . 30646 1 184 . 1 . 1 33 33 ARG CG C 13 25.8 0.5 . 1 . . . . A 33 ARG CG . 30646 1 185 . 1 . 1 33 33 ARG CD C 13 41.5 0.5 . 1 . . . . A 33 ARG CD . 30646 1 186 . 1 . 1 33 33 ARG CZ C 13 157.8 0.5 . 1 . . . . A 33 ARG CZ . 30646 1 187 . 1 . 1 33 33 ARG N N 15 131 1.0 . 1 . . . . A 33 ARG N . 30646 1 188 . 1 . 1 34 34 GLY C C 13 171.9 0.5 . 1 . . . . A 34 GLY C . 30646 1 189 . 1 . 1 34 34 GLY CA C 13 43.4 0.5 . 1 . . . . A 34 GLY CA . 30646 1 190 . 1 . 1 34 34 GLY N N 15 113.4 1.0 . 1 . . . . A 34 GLY N . 30646 1 191 . 1 . 1 35 35 VAL C C 13 171 0.5 . 1 . . . . A 35 VAL C . 30646 1 192 . 1 . 1 35 35 VAL CA C 13 59.8 0.5 . 1 . . . . A 35 VAL CA . 30646 1 193 . 1 . 1 35 35 VAL CB C 13 31.5 0.5 . 1 . . . . A 35 VAL CB . 30646 1 194 . 1 . 1 35 35 VAL CG1 C 13 19.9 0.5 . 2 . . . . A 35 VAL CG1 . 30646 1 195 . 1 . 1 35 35 VAL CG2 C 13 19.9 0.5 . 2 . . . . A 35 VAL CG2 . 30646 1 196 . 1 . 1 35 35 VAL N N 15 120.5 1.0 . 1 . . . . A 35 VAL N . 30646 1 197 . 1 . 1 36 36 ASN C C 13 172.1 0.5 . 1 . . . . A 36 ASN C . 30646 1 198 . 1 . 1 36 36 ASN CA C 13 51.1 0.5 . 1 . . . . A 36 ASN CA . 30646 1 199 . 1 . 1 36 36 ASN CB C 13 42.7 0.5 . 1 . . . . A 36 ASN CB . 30646 1 200 . 1 . 1 36 36 ASN CG C 13 174.4 0.5 . 1 . . . . A 36 ASN CG . 30646 1 201 . 1 . 1 36 36 ASN N N 15 123.7 1.0 . 1 . . . . A 36 ASN N . 30646 1 202 . 1 . 1 36 36 ASN ND2 N 15 117.5 1.0 . 1 . . . . A 36 ASN ND2 . 30646 1 203 . 1 . 1 37 37 MET CA C 13 55.3 0.5 . 1 . . . . A 37 MET CA . 30646 1 204 . 1 . 1 37 37 MET CB C 13 35.2 0.5 . 1 . . . . A 37 MET CB . 30646 1 205 . 1 . 1 37 37 MET CG C 13 30.4 0.5 . 1 . . . . A 37 MET CG . 30646 1 206 . 1 . 1 37 37 MET CE C 13 15.2 0.5 . 1 . . . . A 37 MET CE . 30646 1 207 . 1 . 1 37 37 MET N N 15 119.9 1.0 . 1 . . . . A 37 MET N . 30646 1 208 . 1 . 1 43 43 GLY CA C 13 42.7 0.5 . 1 . . . . A 43 GLY CA . 30646 1 209 . 1 . 1 43 43 GLY N N 15 114.1 1.0 . 1 . . . . A 43 GLY N . 30646 1 210 . 1 . 1 44 44 PRO C C 13 171.9 0.5 . 1 . . . . A 44 PRO C . 30646 1 211 . 1 . 1 44 44 PRO CA C 13 61.1 0.5 . 1 . . . . A 44 PRO CA . 30646 1 212 . 1 . 1 44 44 PRO CB C 13 31.3 0.5 . 1 . . . . A 44 PRO CB . 30646 1 213 . 1 . 1 44 44 PRO CG C 13 25.8 0.5 . 1 . . . . A 44 PRO CG . 30646 1 214 . 1 . 1 44 44 PRO CD C 13 48.4 0.5 . 1 . . . . A 44 PRO CD . 30646 1 215 . 1 . 1 44 44 PRO N N 15 132.4 1.0 . 1 . . . . A 44 PRO N . 30646 1 216 . 1 . 1 45 45 ASN CA C 13 51.6 0.5 . 1 . . . . A 45 ASN CA . 30646 1 217 . 1 . 1 45 45 ASN CB C 13 37.2 0.5 . 1 . . . . A 45 ASN CB . 30646 1 218 . 1 . 1 46 46 LYS CA C 13 55 0.5 . 1 . . . . A 46 LYS CA . 30646 1 219 . 1 . 1 46 46 LYS CB C 13 31.3 0.5 . 1 . . . . A 46 LYS CB . 30646 1 220 . 1 . 1 46 46 LYS CG C 13 23 0.5 . 1 . . . . A 46 LYS CG . 30646 1 221 . 1 . 1 46 46 LYS CD C 13 27.3 0.5 . 1 . . . . A 46 LYS CD . 30646 1 222 . 1 . 1 46 46 LYS CE C 13 40.3 0.5 . 1 . . . . A 46 LYS CE . 30646 1 223 . 1 . 1 47 47 GLU CA C 13 54.7 0.5 . 1 . . . . A 47 GLU CA . 30646 1 224 . 1 . 1 47 47 GLU CB C 13 28.2 0.5 . 1 . . . . A 47 GLU CB . 30646 1 225 . 1 . 1 47 47 GLU CG C 13 33.8 0.5 . 1 . . . . A 47 GLU CG . 30646 1 226 . 1 . 1 48 48 THR CA C 13 59.9 0.5 . 1 . . . . A 48 THR CA . 30646 1 227 . 1 . 1 48 48 THR CB C 13 69.1 0.5 . 1 . . . . A 48 THR CB . 30646 1 228 . 1 . 1 48 48 THR CG2 C 13 19.7 0.5 . 1 . . . . A 48 THR CG2 . 30646 1 229 . 1 . 1 49 49 ILE CA C 13 59.3 0.5 . 1 . . . . A 49 ILE CA . 30646 1 230 . 1 . 1 49 49 ILE CB C 13 37 0.5 . 1 . . . . A 49 ILE CB . 30646 1 231 . 1 . 1 49 49 ILE CG2 C 13 15.7 0.5 . 1 . . . . A 49 ILE CG2 . 30646 1 232 . 1 . 1 49 49 ILE CD1 C 13 11.2 0.5 . 1 . . . . A 49 ILE CD1 . 30646 1 233 . 1 . 1 50 50 ASN CA C 13 51.6 0.5 . 1 . . . . A 50 ASN CA . 30646 1 234 . 1 . 1 50 50 ASN CB C 13 37.1 0.5 . 1 . . . . A 50 ASN CB . 30646 1 235 . 1 . 1 51 51 ARG CA C 13 55.7 0.5 . 1 . . . . A 51 ARG CA . 30646 1 236 . 1 . 1 51 51 ARG CB C 13 29.7 0.5 . 1 . . . . A 51 ARG CB . 30646 1 237 . 1 . 1 51 51 ARG CG C 13 25.5 0.5 . 1 . . . . A 51 ARG CG . 30646 1 238 . 1 . 1 51 51 ARG CD C 13 41.7 0.5 . 1 . . . . A 51 ARG CD . 30646 1 stop_ save_