data_25452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25452 _Entry.Title ; Omega-Tbo-IT1 selective inhibitor of insect calcium channels isolated from Tibellus oblongus spider venom ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-23 _Entry.Accession_date 2015-01-23 _Entry.Last_release_date 2015-12-07 _Entry.Original_release_date 2015-12-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'solution NMR' _Entry.Details ; Two-dimensional 1H-1H DQF-COSY, TOCSY (80-ms mixing time), NOESY (120-ms mixing time) and 1H-13C HSQC (at natural abundance) NMR spectra of 1.5 mM recombinant -Tbo-IT1 toxin (solubilized in H2O or D2O with 20 mM phosphate buffer, pH 5.8) were acquired at 12 C and 20 C on NMR spectrometer Varian NMR System 700 MHz (Agilent, USA). ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dmitry Altukhov . . . 25452 2 Timur Bozin . . . 25452 3 Eduard Bocharov . . . 25452 4 Sergey Kozlov . . . 25452 5 Alexander Mikov . . . 25452 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25452 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYS knot' . 25452 ICK . 25452 'cystine knot' . 25452 'inhibitor cystine knot' . 25452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 25452 '1H chemical shifts' 247 25452 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 . . 2015-12-07 . original BMRB . 25452 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID GB KP308197 'Sequence of the gene of precursor protein of the polypeptide toxin omega-Tbo-IT1' 25452 PDB 2MYH 'BMRB Entry Tracking System' 25452 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26611444 _Citation.Full_citation . _Citation.Title ; omega-Tbo-IT1-New Inhibitor of Insect Calcium Channels Isolated from Spider Venom ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 17232 _Citation.Page_last 17232 _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Alexander Mikov . N. . 25452 1 2 Irina Fedorova . M. . 25452 1 3 Natalia Potapieva . N. . 25452 1 4 Ekaterina Maleeva . E. . 25452 1 5 Eduard Bocharov . V. . 25452 1 6 Timur Bozin . N. . 25452 1 7 Dmitry Altukhov . A. . 25452 1 8 Alexey Lipkin . V. . 25452 1 9 Sergey Kozlov . A. . 25452 1 10 Denis Tikhonov . B. . 25452 1 11 Eugene Grishin . V. . 25452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25452 _Assembly.ID 1 _Assembly.Name 'Omega-Tbo-IT1 Selective Inhibitor of Insect Calcium Channels' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Omega-Tbo-IT1 1 $Omega-Tbo-IT1 A . yes native no no . . . 25452 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 25452 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 25452 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 25452 1 4 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 25452 1 5 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 25452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Omega-Tbo-IT1 _Entity.Sf_category entity _Entity.Sf_framecode Omega-Tbo-IT1 _Entity.Entry_ID 25452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Omega-Tbo-IT1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CASKNERCGNALYGTKGPGC CNGKCICRTVPRKGVNSCRC M ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4348.176 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes GB KP308197 . precursor_omega-Tbo-IT1 . . . . . . . . . . . . . . 25452 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 25452 1 2 2 ALA . 25452 1 3 3 SER . 25452 1 4 4 LYS . 25452 1 5 5 ASN . 25452 1 6 6 GLU . 25452 1 7 7 ARG . 25452 1 8 8 CYS . 25452 1 9 9 GLY . 25452 1 10 10 ASN . 25452 1 11 11 ALA . 25452 1 12 12 LEU . 25452 1 13 13 TYR . 25452 1 14 14 GLY . 25452 1 15 15 THR . 25452 1 16 16 LYS . 25452 1 17 17 GLY . 25452 1 18 18 PRO . 25452 1 19 19 GLY . 25452 1 20 20 CYS . 25452 1 21 21 CYS . 25452 1 22 22 ASN . 25452 1 23 23 GLY . 25452 1 24 24 LYS . 25452 1 25 25 CYS . 25452 1 26 26 ILE . 25452 1 27 27 CYS . 25452 1 28 28 ARG . 25452 1 29 29 THR . 25452 1 30 30 VAL . 25452 1 31 31 PRO . 25452 1 32 32 ARG . 25452 1 33 33 LYS . 25452 1 34 34 GLY . 25452 1 35 35 VAL . 25452 1 36 36 ASN . 25452 1 37 37 SER . 25452 1 38 38 CYS . 25452 1 39 39 ARG . 25452 1 40 40 CYS . 25452 1 41 41 MET . 25452 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 . CYS 1 1 25452 1 . ALA 2 2 25452 1 . SER 3 3 25452 1 . LYS 4 4 25452 1 . ASN 5 5 25452 1 . GLU 6 6 25452 1 . ARG 7 7 25452 1 . CYS 8 8 25452 1 . GLY 9 9 25452 1 . ASN 10 10 25452 1 . ALA 11 11 25452 1 . LEU 12 12 25452 1 . TYR 13 13 25452 1 . GLY 14 14 25452 1 . THR 15 15 25452 1 . LYS 16 16 25452 1 . GLY 17 17 25452 1 . PRO 18 18 25452 1 . GLY 19 19 25452 1 . CYS 20 20 25452 1 . CYS 21 21 25452 1 . ASN 22 22 25452 1 . GLY 23 23 25452 1 . LYS 24 24 25452 1 . CYS 25 25 25452 1 . ILE 26 26 25452 1 . CYS 27 27 25452 1 . ARG 28 28 25452 1 . THR 29 29 25452 1 . VAL 30 30 25452 1 . PRO 31 31 25452 1 . ARG 32 32 25452 1 . LYS 33 33 25452 1 . GLY 34 34 25452 1 . VAL 35 35 25452 1 . ASN 36 36 25452 1 . SER 37 37 25452 1 . CYS 38 38 25452 1 . ARG 39 39 25452 1 . CYS 40 40 25452 1 . MET 41 41 25452 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 25452 _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 $Omega-Tbo-IT1 . 336685 organism . 'Tibellus oblongus' 'Slender Crab Spider' . . Eukaryota Metazoa Tibellus oblongus . . . . . . . . . . . . 'from the venom of the spider' 25452 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 25452 _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 $Omega-Tbo-IT1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) BL21(DE3) . . . . pET-32-b(+) . . 'additional Met-codon for BrCN cleavege' 25452 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_H2O _Sample.Entry_ID 25452 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Omega-Tbo-IT1 'natural abundance' . . 1 $Omega-Tbo-IT1 . . 1.5 . . mM 0.2 . . . 25452 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 25452 1 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 25452 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25452 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25452 1 stop_ save_ save_sample_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_D2O _Sample.Entry_ID 25452 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Omega-Tbo-IT1 'natural abundance' . . 1 $Omega-Tbo-IT1 . . 1.5 . . mM 0.2 . . . 25452 2 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 25452 2 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 25452 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25452 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25452 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.06 . M 25452 1 pH 5.8 . pH 25452 1 pressure 1 . atm 25452 1 temperature 285 . K 25452 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25452 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25452 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25452 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25452 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25452 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25452 2 stop_ save_ save_ACME _Software.Sf_category software _Software.Sf_framecode ACME _Software.Entry_ID 25452 _Software.ID 3 _Software.Name ACME _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 25452 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25452 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25452 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25452 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25452 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25452 _Software.ID 5 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25452 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25452 5 'peak picking' 25452 5 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25452 _Software.ID 6 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25452 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25452 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System 700' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25452 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Uniform NMR System 700' . 700 . . . 25452 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 25452 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25452 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25452 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25452 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25452 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25452 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25452 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25452 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25452 1 2 '2D 1H-1H NOESY' . . . 25452 1 3 '2D 1H-13C HSQC' . . . 25452 1 4 '2D DQF-COSY' . . . 25452 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 5 $CARA . . 25452 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 CYS HA H 1 4.418 0.020 . 1 . . . A 1 CYS HA . 25452 1 2 . 1 1 1 1 CYS HB2 H 1 3.118 0.020 . 1 . . . A 1 CYS HB2 . 25452 1 3 . 1 1 1 1 CYS HB3 H 1 3.219 0.020 . 1 . . . A 1 CYS HB3 . 25452 1 4 . 1 1 1 1 CYS CA C 13 54.258 0.3 . 1 . . . A 1 CYS CA . 25452 1 5 . 1 1 1 1 CYS CB C 13 41.807 0.3 . 1 . . . A 1 CYS CB . 25452 1 6 . 1 1 2 2 ALA H H 1 9.549 0.020 . 1 . . . A 2 ALA H . 25452 1 7 . 1 1 2 2 ALA HA H 1 4.738 0.020 . 1 . . . A 2 ALA HA . 25452 1 8 . 1 1 2 2 ALA HB1 H 1 1.426 0.020 . 1 . . . A 2 ALA HB1 . 25452 1 9 . 1 1 2 2 ALA HB2 H 1 1.426 0.020 . 1 . . . A 2 ALA HB2 . 25452 1 10 . 1 1 2 2 ALA HB3 H 1 1.426 0.020 . 1 . . . A 2 ALA HB3 . 25452 1 11 . 1 1 2 2 ALA CA C 13 51.709 0.3 . 1 . . . A 2 ALA CA . 25452 1 12 . 1 1 2 2 ALA CB C 13 21.586 0.3 . 1 . . . A 2 ALA CB . 25452 1 13 . 1 1 3 3 SER H H 1 9.174 0.020 . 1 . . . A 3 SER H . 25452 1 14 . 1 1 3 3 SER HA H 1 4.413 0.020 . 1 . . . A 3 SER HA . 25452 1 15 . 1 1 3 3 SER HB2 H 1 3.797 0.020 . 1 . . . A 3 SER HB2 . 25452 1 16 . 1 1 3 3 SER HB3 H 1 3.977 0.020 . 1 . . . A 3 SER HB3 . 25452 1 17 . 1 1 3 3 SER CA C 13 58.103 0.3 . 1 . . . A 3 SER CA . 25452 1 18 . 1 1 3 3 SER CB C 13 64.407 0.3 . 1 . . . A 3 SER CB . 25452 1 19 . 1 1 4 4 LYS H H 1 8.275 0.020 . 1 . . . A 4 LYS H . 25452 1 20 . 1 1 4 4 LYS HA H 1 3.751 0.020 . 1 . . . A 4 LYS HA . 25452 1 21 . 1 1 4 4 LYS HB2 H 1 1.784 0.020 . 2 . . . A 4 LYS HB2 . 25452 1 22 . 1 1 4 4 LYS HB3 H 1 1.681 0.020 . 2 . . . A 4 LYS HB3 . 25452 1 23 . 1 1 4 4 LYS HG2 H 1 1.361 0.020 . 1 . . . A 4 LYS HG2 . 25452 1 24 . 1 1 4 4 LYS HG3 H 1 1.361 0.020 . 1 . . . A 4 LYS HG3 . 25452 1 25 . 1 1 4 4 LYS HD2 H 1 1.697 0.020 . 1 . . . A 4 LYS HD2 . 25452 1 26 . 1 1 4 4 LYS HD3 H 1 1.697 0.020 . 1 . . . A 4 LYS HD3 . 25452 1 27 . 1 1 4 4 LYS HE2 H 1 2.963 0.020 . 1 . . . A 4 LYS HE2 . 25452 1 28 . 1 1 4 4 LYS HE3 H 1 2.963 0.020 . 1 . . . A 4 LYS HE3 . 25452 1 29 . 1 1 4 4 LYS CA C 13 59.020 0.3 . 1 . . . A 4 LYS CA . 25452 1 30 . 1 1 4 4 LYS CG C 13 24.589 0.3 . 1 . . . A 4 LYS CG . 25452 1 31 . 1 1 4 4 LYS CD C 13 29.279 0.3 . 1 . . . A 4 LYS CD . 25452 1 32 . 1 1 4 4 LYS CE C 13 42.161 0.3 . 1 . . . A 4 LYS CE . 25452 1 33 . 1 1 5 5 ASN H H 1 9.046 0.020 . 1 . . . A 5 ASN H . 25452 1 34 . 1 1 5 5 ASN HA H 1 4.366 0.020 . 1 . . . A 5 ASN HA . 25452 1 35 . 1 1 5 5 ASN HB2 H 1 3.154 0.020 . 2 . . . A 5 ASN HB2 . 25452 1 36 . 1 1 5 5 ASN HB3 H 1 3.128 0.020 . 2 . . . A 5 ASN HB3 . 25452 1 37 . 1 1 5 5 ASN HD21 H 1 7.782 0.020 . 2 . . . A 5 ASN HD21 . 25452 1 38 . 1 1 5 5 ASN HD22 H 1 7.066 0.020 . 2 . . . A 5 ASN HD22 . 25452 1 39 . 1 1 5 5 ASN CA C 13 55.761 0.3 . 1 . . . A 5 ASN CA . 25452 1 40 . 1 1 5 5 ASN CB C 13 38.046 0.3 . 1 . . . A 5 ASN CB . 25452 1 41 . 1 1 6 6 GLU H H 1 8.024 0.020 . 1 . . . A 6 GLU H . 25452 1 42 . 1 1 6 6 GLU HA H 1 4.461 0.020 . 1 . . . A 6 GLU HA . 25452 1 43 . 1 1 6 6 GLU HB2 H 1 2.317 0.020 . 1 . . . A 6 GLU HB2 . 25452 1 44 . 1 1 6 6 GLU HB3 H 1 2.093 0.020 . 1 . . . A 6 GLU HB3 . 25452 1 45 . 1 1 6 6 GLU HG2 H 1 2.241 0.020 . 2 . . . A 6 GLU HG2 . 25452 1 46 . 1 1 6 6 GLU HG3 H 1 2.199 0.020 . 2 . . . A 6 GLU HG3 . 25452 1 47 . 1 1 6 6 GLU CA C 13 55.983 0.3 . 1 . . . A 6 GLU CA . 25452 1 48 . 1 1 6 6 GLU CB C 13 31.173 0.3 . 1 . . . A 6 GLU CB . 25452 1 49 . 1 1 6 6 GLU CG C 13 37.551 0.3 . 1 . . . A 6 GLU CG . 25452 1 50 . 1 1 7 7 ARG H H 1 8.466 0.020 . 1 . . . A 7 ARG H . 25452 1 51 . 1 1 7 7 ARG HA H 1 4.641 0.020 . 1 . . . A 7 ARG HA . 25452 1 52 . 1 1 7 7 ARG HB2 H 1 1.841 0.020 . 2 . . . A 7 ARG HB2 . 25452 1 53 . 1 1 7 7 ARG HB3 H 1 1.802 0.020 . 2 . . . A 7 ARG HB3 . 25452 1 54 . 1 1 7 7 ARG HG2 H 1 1.802 0.020 . 2 . . . A 7 ARG HG2 . 25452 1 55 . 1 1 7 7 ARG HG3 H 1 1.634 0.020 . 2 . . . A 7 ARG HG3 . 25452 1 56 . 1 1 7 7 ARG HD2 H 1 3.287 0.020 . 1 . . . A 7 ARG HD2 . 25452 1 57 . 1 1 7 7 ARG HD3 H 1 3.287 0.020 . 1 . . . A 7 ARG HD3 . 25452 1 58 . 1 1 7 7 ARG HE H 1 7.350 0.020 . 1 . . . A 7 ARG HE . 25452 1 59 . 1 1 7 7 ARG CA C 13 57.262 0.3 . 1 . . . A 7 ARG CA . 25452 1 60 . 1 1 7 7 ARG CB C 13 30.703 0.3 . 1 . . . A 7 ARG CB . 25452 1 61 . 1 1 7 7 ARG CG C 13 28.058 0.3 . 1 . . . A 7 ARG CG . 25452 1 62 . 1 1 7 7 ARG CD C 13 43.583 0.3 . 1 . . . A 7 ARG CD . 25452 1 63 . 1 1 8 8 CYS H H 1 7.408 0.020 . 1 . . . A 8 CYS H . 25452 1 64 . 1 1 8 8 CYS HA H 1 5.089 0.020 . 1 . . . A 8 CYS HA . 25452 1 65 . 1 1 8 8 CYS HB2 H 1 3.284 0.020 . 2 . . . A 8 CYS HB2 . 25452 1 66 . 1 1 8 8 CYS HB3 H 1 3.028 0.020 . 2 . . . A 8 CYS HB3 . 25452 1 67 . 1 1 8 8 CYS CA C 13 52.465 0.3 . 1 . . . A 8 CYS CA . 25452 1 68 . 1 1 8 8 CYS CB C 13 48.107 0.3 . 1 . . . A 8 CYS CB . 25452 1 69 . 1 1 9 9 GLY H H 1 8.194 0.020 . 1 . . . A 9 GLY H . 25452 1 70 . 1 1 9 9 GLY HA2 H 1 3.885 0.020 . 1 . . . A 9 GLY HA2 . 25452 1 71 . 1 1 9 9 GLY HA3 H 1 3.194 0.020 . 1 . . . A 9 GLY HA3 . 25452 1 72 . 1 1 9 9 GLY CA C 13 43.986 0.3 . 1 . . . A 9 GLY CA . 25452 1 73 . 1 1 10 10 ASN H H 1 8.083 0.020 . 1 . . . A 10 ASN H . 25452 1 74 . 1 1 10 10 ASN HA H 1 4.715 0.020 . 1 . . . A 10 ASN HA . 25452 1 75 . 1 1 10 10 ASN HB2 H 1 2.209 0.020 . 1 . . . A 10 ASN HB2 . 25452 1 76 . 1 1 10 10 ASN HB3 H 1 3.087 0.020 . 1 . . . A 10 ASN HB3 . 25452 1 77 . 1 1 10 10 ASN HD21 H 1 7.025 0.020 . 1 . . . A 10 ASN HD21 . 25452 1 78 . 1 1 10 10 ASN HD22 H 1 7.428 0.020 . 1 . . . A 10 ASN HD22 . 25452 1 79 . 1 1 10 10 ASN CA C 13 52.895 0.3 . 1 . . . A 10 ASN CA . 25452 1 80 . 1 1 10 10 ASN CB C 13 42.114 0.3 . 1 . . . A 10 ASN CB . 25452 1 81 . 1 1 11 11 ALA H H 1 9.249 0.020 . 1 . . . A 11 ALA H . 25452 1 82 . 1 1 11 11 ALA HA H 1 4.194 0.020 . 1 . . . A 11 ALA HA . 25452 1 83 . 1 1 11 11 ALA HB1 H 1 1.506 0.020 . 1 . . . A 11 ALA HB1 . 25452 1 84 . 1 1 11 11 ALA HB2 H 1 1.506 0.020 . 1 . . . A 11 ALA HB2 . 25452 1 85 . 1 1 11 11 ALA HB3 H 1 1.506 0.020 . 1 . . . A 11 ALA HB3 . 25452 1 86 . 1 1 11 11 ALA CA C 13 55.288 0.3 . 1 . . . A 11 ALA CA . 25452 1 87 . 1 1 11 11 ALA CB C 13 18.639 0.3 . 1 . . . A 11 ALA CB . 25452 1 88 . 1 1 12 12 LEU H H 1 8.145 0.020 . 1 . . . A 12 LEU H . 25452 1 89 . 1 1 12 12 LEU HA H 1 4.092 0.020 . 1 . . . A 12 LEU HA . 25452 1 90 . 1 1 12 12 LEU HB2 H 1 1.646 0.020 . 2 . . . A 12 LEU HB2 . 25452 1 91 . 1 1 12 12 LEU HB3 H 1 1.389 0.020 . 2 . . . A 12 LEU HB3 . 25452 1 92 . 1 1 12 12 LEU HG H 1 1.431 0.020 . 1 . . . A 12 LEU HG . 25452 1 93 . 1 1 12 12 LEU HD11 H 1 0.922 0.020 . 2 . . . A 12 LEU HD11 . 25452 1 94 . 1 1 12 12 LEU HD12 H 1 0.922 0.020 . 2 . . . A 12 LEU HD12 . 25452 1 95 . 1 1 12 12 LEU HD13 H 1 0.922 0.020 . 2 . . . A 12 LEU HD13 . 25452 1 96 . 1 1 12 12 LEU HD21 H 1 0.820 0.020 . 2 . . . A 12 LEU HD21 . 25452 1 97 . 1 1 12 12 LEU HD22 H 1 0.820 0.020 . 2 . . . A 12 LEU HD22 . 25452 1 98 . 1 1 12 12 LEU HD23 H 1 0.820 0.020 . 2 . . . A 12 LEU HD23 . 25452 1 99 . 1 1 12 12 LEU CA C 13 57.320 0.3 . 1 . . . A 12 LEU CA . 25452 1 100 . 1 1 12 12 LEU CB C 13 41.383 0.3 . 1 . . . A 12 LEU CB . 25452 1 101 . 1 1 12 12 LEU CG C 13 27.204 0.3 . 1 . . . A 12 LEU CG . 25452 1 102 . 1 1 12 12 LEU CD1 C 13 24.476 0.3 . 1 . . . A 12 LEU CD1 . 25452 1 103 . 1 1 12 12 LEU CD2 C 13 23.724 0.3 . 1 . . . A 12 LEU CD2 . 25452 1 104 . 1 1 13 13 TYR H H 1 7.616 0.020 . 1 . . . A 13 TYR H . 25452 1 105 . 1 1 13 13 TYR HA H 1 4.515 0.020 . 1 . . . A 13 TYR HA . 25452 1 106 . 1 1 13 13 TYR HB2 H 1 2.625 0.020 . 1 . . . A 13 TYR HB2 . 25452 1 107 . 1 1 13 13 TYR HB3 H 1 3.288 0.020 . 1 . . . A 13 TYR HB3 . 25452 1 108 . 1 1 13 13 TYR HD1 H 1 6.933 0.020 . 1 . . . A 13 TYR HD1 . 25452 1 109 . 1 1 13 13 TYR HD2 H 1 6.933 0.020 . 1 . . . A 13 TYR HD2 . 25452 1 110 . 1 1 13 13 TYR HE1 H 1 6.777 0.020 . 1 . . . A 13 TYR HE1 . 25452 1 111 . 1 1 13 13 TYR HE2 H 1 6.777 0.020 . 1 . . . A 13 TYR HE2 . 25452 1 112 . 1 1 13 13 TYR CA C 13 57.712 0.3 . 1 . . . A 13 TYR CA . 25452 1 113 . 1 1 13 13 TYR CB C 13 39.718 0.3 . 1 . . . A 13 TYR CB . 25452 1 114 . 1 1 13 13 TYR CD1 C 13 130.229 0.3 . 1 . . . A 13 TYR CD1 . 25452 1 115 . 1 1 13 13 TYR CD2 C 13 130.229 0.3 . 1 . . . A 13 TYR CD2 . 25452 1 116 . 1 1 13 13 TYR CE1 C 13 115.123 0.3 . 1 . . . A 13 TYR CE1 . 25452 1 117 . 1 1 13 13 TYR CE2 C 13 115.123 0.3 . 1 . . . A 13 TYR CE2 . 25452 1 118 . 1 1 14 14 GLY H H 1 7.825 0.020 . 1 . . . A 14 GLY H . 25452 1 119 . 1 1 14 14 GLY HA2 H 1 3.959 0.020 . 1 . . . A 14 GLY HA2 . 25452 1 120 . 1 1 14 14 GLY HA3 H 1 4.077 0.020 . 1 . . . A 14 GLY HA3 . 25452 1 121 . 1 1 14 14 GLY CA C 13 46.708 0.3 . 1 . . . A 14 GLY CA . 25452 1 122 . 1 1 15 15 THR H H 1 7.618 0.020 . 1 . . . A 15 THR H . 25452 1 123 . 1 1 15 15 THR HA H 1 4.690 0.020 . 1 . . . A 15 THR HA . 25452 1 124 . 1 1 15 15 THR HB H 1 4.427 0.020 . 1 . . . A 15 THR HB . 25452 1 125 . 1 1 15 15 THR HG21 H 1 1.278 0.020 . 1 . . . A 15 THR HG21 . 25452 1 126 . 1 1 15 15 THR HG22 H 1 1.278 0.020 . 1 . . . A 15 THR HG22 . 25452 1 127 . 1 1 15 15 THR HG23 H 1 1.278 0.020 . 1 . . . A 15 THR HG23 . 25452 1 128 . 1 1 15 15 THR CA C 13 60.074 0.3 . 1 . . . A 15 THR CA . 25452 1 129 . 1 1 15 15 THR CB C 13 71.665 0.3 . 1 . . . A 15 THR CB . 25452 1 130 . 1 1 15 15 THR CG2 C 13 23.070 0.3 . 1 . . . A 15 THR CG2 . 25452 1 131 . 1 1 16 16 LYS H H 1 8.873 0.020 . 1 . . . A 16 LYS H . 25452 1 132 . 1 1 16 16 LYS HA H 1 4.556 0.020 . 1 . . . A 16 LYS HA . 25452 1 133 . 1 1 16 16 LYS HB2 H 1 1.819 0.020 . 2 . . . A 16 LYS HB2 . 25452 1 134 . 1 1 16 16 LYS HB3 H 1 1.728 0.020 . 2 . . . A 16 LYS HB3 . 25452 1 135 . 1 1 16 16 LYS HG2 H 1 1.479 0.020 . 2 . . . A 16 LYS HG2 . 25452 1 136 . 1 1 16 16 LYS HG3 H 1 1.382 0.020 . 2 . . . A 16 LYS HG3 . 25452 1 137 . 1 1 16 16 LYS HD2 H 1 1.663 0.020 . 1 . . . A 16 LYS HD2 . 25452 1 138 . 1 1 16 16 LYS HD3 H 1 1.663 0.020 . 1 . . . A 16 LYS HD3 . 25452 1 139 . 1 1 16 16 LYS HE2 H 1 2.984 0.020 . 1 . . . A 16 LYS HE2 . 25452 1 140 . 1 1 16 16 LYS HE3 H 1 2.984 0.020 . 1 . . . A 16 LYS HE3 . 25452 1 141 . 1 1 16 16 LYS CA C 13 54.782 0.3 . 1 . . . A 16 LYS CA . 25452 1 142 . 1 1 16 16 LYS CB C 13 34.305 0.3 . 1 . . . A 16 LYS CB . 25452 1 143 . 1 1 16 16 LYS CG C 13 25.125 0.3 . 1 . . . A 16 LYS CG . 25452 1 144 . 1 1 16 16 LYS CD C 13 29.165 0.3 . 1 . . . A 16 LYS CD . 25452 1 145 . 1 1 16 16 LYS CE C 13 42.259 0.3 . 1 . . . A 16 LYS CE . 25452 1 146 . 1 1 17 17 GLY H H 1 8.283 0.020 . 1 . . . A 17 GLY H . 25452 1 147 . 1 1 17 17 GLY HA2 H 1 3.856 0.020 . 1 . . . A 17 GLY HA2 . 25452 1 148 . 1 1 17 17 GLY HA3 H 1 4.108 0.020 . 1 . . . A 17 GLY HA3 . 25452 1 149 . 1 1 17 17 GLY CA C 13 44.600 0.3 . 1 . . . A 17 GLY CA . 25452 1 150 . 1 1 18 18 PRO HA H 1 4.579 0.020 . 1 . . . A 18 PRO HA . 25452 1 151 . 1 1 18 18 PRO HB2 H 1 2.038 0.020 . 1 . . . A 18 PRO HB2 . 25452 1 152 . 1 1 18 18 PRO HB3 H 1 2.367 0.020 . 1 . . . A 18 PRO HB3 . 25452 1 153 . 1 1 18 18 PRO HG2 H 1 2.119 0.020 . 1 . . . A 18 PRO HG2 . 25452 1 154 . 1 1 18 18 PRO HG3 H 1 2.033 0.020 . 1 . . . A 18 PRO HG3 . 25452 1 155 . 1 1 18 18 PRO HD2 H 1 3.343 0.020 . 1 . . . A 18 PRO HD2 . 25452 1 156 . 1 1 18 18 PRO HD3 H 1 3.524 0.020 . 1 . . . A 18 PRO HD3 . 25452 1 157 . 1 1 18 18 PRO CA C 13 62.799 0.3 . 1 . . . A 18 PRO CA . 25452 1 158 . 1 1 18 18 PRO CB C 13 33.234 0.3 . 1 . . . A 18 PRO CB . 25452 1 159 . 1 1 18 18 PRO CG C 13 27.308 0.3 . 1 . . . A 18 PRO CG . 25452 1 160 . 1 1 18 18 PRO CD C 13 49.768 0.3 . 1 . . . A 18 PRO CD . 25452 1 161 . 1 1 19 19 GLY H H 1 8.535 0.020 . 1 . . . A 19 GLY H . 25452 1 162 . 1 1 19 19 GLY HA2 H 1 4.504 0.020 . 1 . . . A 19 GLY HA2 . 25452 1 163 . 1 1 19 19 GLY HA3 H 1 3.726 0.020 . 1 . . . A 19 GLY HA3 . 25452 1 164 . 1 1 19 19 GLY CA C 13 43.985 0.3 . 1 . . . A 19 GLY CA . 25452 1 165 . 1 1 20 20 CYS H H 1 9.178 0.020 . 1 . . . A 20 CYS H . 25452 1 166 . 1 1 20 20 CYS HA H 1 4.982 0.020 . 1 . . . A 20 CYS HA . 25452 1 167 . 1 1 20 20 CYS HB2 H 1 2.512 0.020 . 1 . . . A 20 CYS HB2 . 25452 1 168 . 1 1 20 20 CYS HB3 H 1 3.221 0.020 . 1 . . . A 20 CYS HB3 . 25452 1 169 . 1 1 20 20 CYS CA C 13 55.904 0.3 . 1 . . . A 20 CYS CA . 25452 1 170 . 1 1 20 20 CYS CB C 13 39.643 0.3 . 1 . . . A 20 CYS CB . 25452 1 171 . 1 1 21 21 CYS H H 1 9.959 0.020 . 1 . . . A 21 CYS H . 25452 1 172 . 1 1 21 21 CYS HA H 1 4.434 0.020 . 1 . . . A 21 CYS HA . 25452 1 173 . 1 1 21 21 CYS HB2 H 1 2.771 0.020 . 1 . . . A 21 CYS HB2 . 25452 1 174 . 1 1 21 21 CYS HB3 H 1 3.242 0.020 . 1 . . . A 21 CYS HB3 . 25452 1 175 . 1 1 21 21 CYS CA C 13 56.857 0.3 . 1 . . . A 21 CYS CA . 25452 1 176 . 1 1 21 21 CYS CB C 13 39.151 0.3 . 1 . . . A 21 CYS CB . 25452 1 177 . 1 1 22 22 ASN H H 1 8.699 0.020 . 1 . . . A 22 ASN H . 25452 1 178 . 1 1 22 22 ASN HA H 1 4.831 0.020 . 1 . . . A 22 ASN HA . 25452 1 179 . 1 1 22 22 ASN HB2 H 1 2.696 0.020 . 2 . . . A 22 ASN HB2 . 25452 1 180 . 1 1 22 22 ASN HB3 H 1 2.646 0.020 . 2 . . . A 22 ASN HB3 . 25452 1 181 . 1 1 22 22 ASN HD21 H 1 7.719 0.020 . 1 . . . A 22 ASN HD21 . 25452 1 182 . 1 1 22 22 ASN HD22 H 1 6.895 0.020 . 1 . . . A 22 ASN HD22 . 25452 1 183 . 1 1 22 22 ASN CA C 13 52.786 0.3 . 1 . . . A 22 ASN CA . 25452 1 184 . 1 1 22 22 ASN CB C 13 41.225 0.3 . 1 . . . A 22 ASN CB . 25452 1 185 . 1 1 23 23 GLY H H 1 8.394 0.020 . 1 . . . A 23 GLY H . 25452 1 186 . 1 1 23 23 GLY HA2 H 1 3.865 0.020 . 1 . . . A 23 GLY HA2 . 25452 1 187 . 1 1 23 23 GLY HA3 H 1 4.080 0.020 . 1 . . . A 23 GLY HA3 . 25452 1 188 . 1 1 23 23 GLY CA C 13 45.394 0.3 . 1 . . . A 23 GLY CA . 25452 1 189 . 1 1 24 24 LYS H H 1 8.189 0.020 . 1 . . . A 24 LYS H . 25452 1 190 . 1 1 24 24 LYS HA H 1 4.488 0.020 . 1 . . . A 24 LYS HA . 25452 1 191 . 1 1 24 24 LYS HB2 H 1 1.710 0.020 . 2 . . . A 24 LYS HB2 . 25452 1 192 . 1 1 24 24 LYS HB3 H 1 1.620 0.020 . 2 . . . A 24 LYS HB3 . 25452 1 193 . 1 1 24 24 LYS HG2 H 1 1.456 0.020 . 2 . . . A 24 LYS HG2 . 25452 1 194 . 1 1 24 24 LYS HG3 H 1 1.372 0.020 . 2 . . . A 24 LYS HG3 . 25452 1 195 . 1 1 24 24 LYS HD2 H 1 1.710 0.020 . 1 . . . A 24 LYS HD2 . 25452 1 196 . 1 1 24 24 LYS HD3 H 1 1.710 0.020 . 1 . . . A 24 LYS HD3 . 25452 1 197 . 1 1 24 24 LYS HE2 H 1 2.987 0.020 . 1 . . . A 24 LYS HE2 . 25452 1 198 . 1 1 24 24 LYS HE3 H 1 2.987 0.020 . 1 . . . A 24 LYS HE3 . 25452 1 199 . 1 1 24 24 LYS CA C 13 55.015 0.3 . 1 . . . A 24 LYS CA . 25452 1 200 . 1 1 24 24 LYS CB C 13 35.233 0.3 . 1 . . . A 24 LYS CB . 25452 1 201 . 1 1 24 24 LYS CG C 13 25.077 0.3 . 1 . . . A 24 LYS CG . 25452 1 202 . 1 1 24 24 LYS CD C 13 29.122 0.3 . 1 . . . A 24 LYS CD . 25452 1 203 . 1 1 24 24 LYS CE C 13 42.287 0.3 . 1 . . . A 24 LYS CE . 25452 1 204 . 1 1 25 25 CYS H H 1 8.928 0.020 . 1 . . . A 25 CYS H . 25452 1 205 . 1 1 25 25 CYS HA H 1 4.701 0.020 . 1 . . . A 25 CYS HA . 25452 1 206 . 1 1 25 25 CYS HB2 H 1 3.169 0.020 . 2 . . . A 25 CYS HB2 . 25452 1 207 . 1 1 25 25 CYS HB3 H 1 2.910 0.020 . 2 . . . A 25 CYS HB3 . 25452 1 208 . 1 1 25 25 CYS CA C 13 55.336 0.3 . 1 . . . A 25 CYS CA . 25452 1 209 . 1 1 25 25 CYS CB C 13 38.089 0.3 . 1 . . . A 25 CYS CB . 25452 1 210 . 1 1 26 26 ILE H H 1 8.272 0.020 . 1 . . . A 26 ILE H . 25452 1 211 . 1 1 26 26 ILE HA H 1 4.249 0.020 . 1 . . . A 26 ILE HA . 25452 1 212 . 1 1 26 26 ILE HB H 1 2.018 0.020 . 1 . . . A 26 ILE HB . 25452 1 213 . 1 1 26 26 ILE HG12 H 1 1.481 0.020 . 2 . . . A 26 ILE HG12 . 25452 1 214 . 1 1 26 26 ILE HG13 H 1 1.326 0.020 . 2 . . . A 26 ILE HG13 . 25452 1 215 . 1 1 26 26 ILE HG21 H 1 0.864 0.020 . 1 . . . A 26 ILE HG21 . 25452 1 216 . 1 1 26 26 ILE HG22 H 1 0.864 0.020 . 1 . . . A 26 ILE HG22 . 25452 1 217 . 1 1 26 26 ILE HG23 H 1 0.864 0.020 . 1 . . . A 26 ILE HG23 . 25452 1 218 . 1 1 26 26 ILE HD11 H 1 0.783 0.020 . 1 . . . A 26 ILE HD11 . 25452 1 219 . 1 1 26 26 ILE HD12 H 1 0.783 0.020 . 1 . . . A 26 ILE HD12 . 25452 1 220 . 1 1 26 26 ILE HD13 H 1 0.783 0.020 . 1 . . . A 26 ILE HD13 . 25452 1 221 . 1 1 26 26 ILE CA C 13 60.017 0.3 . 1 . . . A 26 ILE CA . 25452 1 222 . 1 1 26 26 ILE CB C 13 38.295 0.3 . 1 . . . A 26 ILE CB . 25452 1 223 . 1 1 26 26 ILE CG1 C 13 26.967 0.3 . 1 . . . A 26 ILE CG1 . 25452 1 224 . 1 1 26 26 ILE CG2 C 13 17.262 0.3 . 1 . . . A 26 ILE CG2 . 25452 1 225 . 1 1 26 26 ILE CD1 C 13 11.790 0.3 . 1 . . . A 26 ILE CD1 . 25452 1 226 . 1 1 27 27 CYS H H 1 8.782 0.020 . 1 . . . A 27 CYS H . 25452 1 227 . 1 1 27 27 CYS HA H 1 5.292 0.020 . 1 . . . A 27 CYS HA . 25452 1 228 . 1 1 27 27 CYS HB2 H 1 2.139 0.020 . 2 . . . A 27 CYS HB2 . 25452 1 229 . 1 1 27 27 CYS HB3 H 1 1.505 0.020 . 2 . . . A 27 CYS HB3 . 25452 1 230 . 1 1 27 27 CYS CA C 13 54.607 0.3 . 1 . . . A 27 CYS CA . 25452 1 231 . 1 1 27 27 CYS CB C 13 46.328 0.3 . 1 . . . A 27 CYS CB . 25452 1 232 . 1 1 28 28 ARG H H 1 8.644 0.020 . 1 . . . A 28 ARG H . 25452 1 233 . 1 1 28 28 ARG HA H 1 4.566 0.020 . 1 . . . A 28 ARG HA . 25452 1 234 . 1 1 28 28 ARG HB2 H 1 1.867 0.020 . 2 . . . A 28 ARG HB2 . 25452 1 235 . 1 1 28 28 ARG HB3 H 1 1.807 0.020 . 2 . . . A 28 ARG HB3 . 25452 1 236 . 1 1 28 28 ARG HG2 H 1 1.672 0.020 . 2 . . . A 28 ARG HG2 . 25452 1 237 . 1 1 28 28 ARG HG3 H 1 1.591 0.020 . 2 . . . A 28 ARG HG3 . 25452 1 238 . 1 1 28 28 ARG HD2 H 1 3.202 0.020 . 1 . . . A 28 ARG HD2 . 25452 1 239 . 1 1 28 28 ARG HD3 H 1 3.202 0.020 . 1 . . . A 28 ARG HD3 . 25452 1 240 . 1 1 28 28 ARG HE H 1 7.284 0.020 . 1 . . . A 28 ARG HE . 25452 1 241 . 1 1 28 28 ARG CA C 13 55.129 0.3 . 1 . . . A 28 ARG CA . 25452 1 242 . 1 1 28 28 ARG CB C 13 32.925 0.3 . 1 . . . A 28 ARG CB . 25452 1 243 . 1 1 28 28 ARG CG C 13 27.169 0.3 . 1 . . . A 28 ARG CG . 25452 1 244 . 1 1 28 28 ARG CD C 13 43.481 0.3 . 1 . . . A 28 ARG CD . 25452 1 245 . 1 1 29 29 THR H H 1 8.551 0.020 . 1 . . . A 29 THR H . 25452 1 246 . 1 1 29 29 THR HA H 1 4.573 0.020 . 1 . . . A 29 THR HA . 25452 1 247 . 1 1 29 29 THR HB H 1 4.082 0.020 . 1 . . . A 29 THR HB . 25452 1 248 . 1 1 29 29 THR HG21 H 1 1.184 0.020 . 1 . . . A 29 THR HG21 . 25452 1 249 . 1 1 29 29 THR HG22 H 1 1.184 0.020 . 1 . . . A 29 THR HG22 . 25452 1 250 . 1 1 29 29 THR HG23 H 1 1.184 0.020 . 1 . . . A 29 THR HG23 . 25452 1 251 . 1 1 29 29 THR CA C 13 62.315 0.3 . 1 . . . A 29 THR CA . 25452 1 252 . 1 1 29 29 THR CB C 13 69.965 0.3 . 1 . . . A 29 THR CB . 25452 1 253 . 1 1 29 29 THR CG2 C 13 22.022 0.3 . 1 . . . A 29 THR CG2 . 25452 1 254 . 1 1 30 30 VAL H H 1 8.578 0.020 . 1 . . . A 30 VAL H . 25452 1 255 . 1 1 30 30 VAL HA H 1 4.444 0.020 . 1 . . . A 30 VAL HA . 25452 1 256 . 1 1 30 30 VAL HB H 1 2.103 0.020 . 1 . . . A 30 VAL HB . 25452 1 257 . 1 1 30 30 VAL HG11 H 1 0.994 0.020 . 2 . . . A 30 VAL HG11 . 25452 1 258 . 1 1 30 30 VAL HG12 H 1 0.994 0.020 . 2 . . . A 30 VAL HG12 . 25452 1 259 . 1 1 30 30 VAL HG13 H 1 0.994 0.020 . 2 . . . A 30 VAL HG13 . 25452 1 260 . 1 1 30 30 VAL HG21 H 1 0.952 0.020 . 2 . . . A 30 VAL HG21 . 25452 1 261 . 1 1 30 30 VAL HG22 H 1 0.952 0.020 . 2 . . . A 30 VAL HG22 . 25452 1 262 . 1 1 30 30 VAL HG23 H 1 0.952 0.020 . 2 . . . A 30 VAL HG23 . 25452 1 263 . 1 1 30 30 VAL CA C 13 60.186 0.3 . 1 . . . A 30 VAL CA . 25452 1 264 . 1 1 30 30 VAL CB C 13 32.749 0.3 . 1 . . . A 30 VAL CB . 25452 1 265 . 1 1 30 30 VAL CG1 C 13 21.426 0.3 . 1 . . . A 30 VAL CG1 . 25452 1 266 . 1 1 30 30 VAL CG2 C 13 20.968 0.3 . 1 . . . A 30 VAL CG2 . 25452 1 267 . 1 1 31 31 PRO HA H 1 4.351 0.020 . 1 . . . A 31 PRO HA . 25452 1 268 . 1 1 31 31 PRO HB2 H 1 1.932 0.020 . 1 . . . A 31 PRO HB2 . 25452 1 269 . 1 1 31 31 PRO HB3 H 1 2.335 0.020 . 1 . . . A 31 PRO HB3 . 25452 1 270 . 1 1 31 31 PRO HG2 H 1 2.106 0.020 . 1 . . . A 31 PRO HG2 . 25452 1 271 . 1 1 31 31 PRO HG3 H 1 2.017 0.020 . 1 . . . A 31 PRO HG3 . 25452 1 272 . 1 1 31 31 PRO HD2 H 1 3.745 0.020 . 1 . . . A 31 PRO HD2 . 25452 1 273 . 1 1 31 31 PRO HD3 H 1 3.976 0.020 . 1 . . . A 31 PRO HD3 . 25452 1 274 . 1 1 31 31 PRO CA C 13 64.468 0.3 . 1 . . . A 31 PRO CA . 25452 1 275 . 1 1 31 31 PRO CB C 13 32.294 0.3 . 1 . . . A 31 PRO CB . 25452 1 276 . 1 1 31 31 PRO CG C 13 27.792 0.3 . 1 . . . A 31 PRO CG . 25452 1 277 . 1 1 31 31 PRO CD C 13 51.388 0.3 . 1 . . . A 31 PRO CD . 25452 1 278 . 1 1 32 32 ARG H H 1 8.658 0.020 . 1 . . . A 32 ARG H . 25452 1 279 . 1 1 32 32 ARG HA H 1 4.135 0.020 . 1 . . . A 32 ARG HA . 25452 1 280 . 1 1 32 32 ARG HB2 H 1 2.011 0.020 . 2 . . . A 32 ARG HB2 . 25452 1 281 . 1 1 32 32 ARG HB3 H 1 1.928 0.020 . 2 . . . A 32 ARG HB3 . 25452 1 282 . 1 1 32 32 ARG HG2 H 1 1.623 0.020 . 1 . . . A 32 ARG HG2 . 25452 1 283 . 1 1 32 32 ARG HG3 H 1 1.623 0.020 . 1 . . . A 32 ARG HG3 . 25452 1 284 . 1 1 32 32 ARG HD2 H 1 3.232 0.020 . 1 . . . A 32 ARG HD2 . 25452 1 285 . 1 1 32 32 ARG HD3 H 1 3.232 0.020 . 1 . . . A 32 ARG HD3 . 25452 1 286 . 1 1 32 32 ARG HE H 1 7.329 0.020 . 1 . . . A 32 ARG HE . 25452 1 287 . 1 1 32 32 ARG CA C 13 57.993 0.3 . 1 . . . A 32 ARG CA . 25452 1 288 . 1 1 32 32 ARG CB C 13 29.785 0.3 . 1 . . . A 32 ARG CB . 25452 1 289 . 1 1 32 32 ARG CG C 13 27.823 0.3 . 1 . . . A 32 ARG CG . 25452 1 290 . 1 1 32 32 ARG CD C 13 43.280 0.3 . 1 . . . A 32 ARG CD . 25452 1 291 . 1 1 33 33 LYS H H 1 8.200 0.020 . 1 . . . A 33 LYS H . 25452 1 292 . 1 1 33 33 LYS HA H 1 4.395 0.020 . 1 . . . A 33 LYS HA . 25452 1 293 . 1 1 33 33 LYS HB2 H 1 1.952 0.020 . 2 . . . A 33 LYS HB2 . 25452 1 294 . 1 1 33 33 LYS HB3 H 1 1.731 0.020 . 2 . . . A 33 LYS HB3 . 25452 1 295 . 1 1 33 33 LYS HG2 H 1 1.505 0.020 . 2 . . . A 33 LYS HG2 . 25452 1 296 . 1 1 33 33 LYS HG3 H 1 1.435 0.020 . 2 . . . A 33 LYS HG3 . 25452 1 297 . 1 1 33 33 LYS HD2 H 1 1.676 0.020 . 1 . . . A 33 LYS HD2 . 25452 1 298 . 1 1 33 33 LYS HD3 H 1 1.676 0.020 . 1 . . . A 33 LYS HD3 . 25452 1 299 . 1 1 33 33 LYS HE2 H 1 2.985 0.020 . 1 . . . A 33 LYS HE2 . 25452 1 300 . 1 1 33 33 LYS HE3 H 1 2.985 0.020 . 1 . . . A 33 LYS HE3 . 25452 1 301 . 1 1 33 33 LYS CA C 13 56.622 0.3 . 1 . . . A 33 LYS CA . 25452 1 302 . 1 1 33 33 LYS CB C 13 33.815 0.3 . 1 . . . A 33 LYS CB . 25452 1 303 . 1 1 33 33 LYS CG C 13 25.310 0.3 . 1 . . . A 33 LYS CG . 25452 1 304 . 1 1 33 33 LYS CD C 13 29.641 0.3 . 1 . . . A 33 LYS CD . 25452 1 305 . 1 1 33 33 LYS CE C 13 42.273 0.3 . 1 . . . A 33 LYS CE . 25452 1 306 . 1 1 34 34 GLY H H 1 8.501 0.020 . 1 . . . A 34 GLY H . 25452 1 307 . 1 1 34 34 GLY HA2 H 1 4.011 0.020 . 2 . . . A 34 GLY HA2 . 25452 1 308 . 1 1 34 34 GLY HA3 H 1 3.861 0.020 . 2 . . . A 34 GLY HA3 . 25452 1 309 . 1 1 34 34 GLY CA C 13 46.119 0.3 . 1 . . . A 34 GLY CA . 25452 1 310 . 1 1 35 35 VAL H H 1 7.317 0.020 . 1 . . . A 35 VAL H . 25452 1 311 . 1 1 35 35 VAL HA H 1 4.417 0.020 . 1 . . . A 35 VAL HA . 25452 1 312 . 1 1 35 35 VAL HB H 1 2.129 0.020 . 1 . . . A 35 VAL HB . 25452 1 313 . 1 1 35 35 VAL HG11 H 1 0.945 0.020 . 2 . . . A 35 VAL HG11 . 25452 1 314 . 1 1 35 35 VAL HG12 H 1 0.945 0.020 . 2 . . . A 35 VAL HG12 . 25452 1 315 . 1 1 35 35 VAL HG13 H 1 0.945 0.020 . 2 . . . A 35 VAL HG13 . 25452 1 316 . 1 1 35 35 VAL HG21 H 1 0.851 0.020 . 2 . . . A 35 VAL HG21 . 25452 1 317 . 1 1 35 35 VAL HG22 H 1 0.851 0.020 . 2 . . . A 35 VAL HG22 . 25452 1 318 . 1 1 35 35 VAL HG23 H 1 0.851 0.020 . 2 . . . A 35 VAL HG23 . 25452 1 319 . 1 1 35 35 VAL CA C 13 60.474 0.3 . 1 . . . A 35 VAL CA . 25452 1 320 . 1 1 35 35 VAL CB C 13 34.629 0.3 . 1 . . . A 35 VAL CB . 25452 1 321 . 1 1 35 35 VAL CG1 C 13 21.376 0.3 . 1 . . . A 35 VAL CG1 . 25452 1 322 . 1 1 35 35 VAL CG2 C 13 19.756 0.3 . 1 . . . A 35 VAL CG2 . 25452 1 323 . 1 1 36 36 ASN H H 1 8.789 0.020 . 1 . . . A 36 ASN H . 25452 1 324 . 1 1 36 36 ASN HA H 1 5.145 0.020 . 1 . . . A 36 ASN HA . 25452 1 325 . 1 1 36 36 ASN HB2 H 1 2.739 0.020 . 2 . . . A 36 ASN HB2 . 25452 1 326 . 1 1 36 36 ASN HB3 H 1 2.494 0.020 . 2 . . . A 36 ASN HB3 . 25452 1 327 . 1 1 36 36 ASN HD21 H 1 7.712 0.020 . 2 . . . A 36 ASN HD21 . 25452 1 328 . 1 1 36 36 ASN HD22 H 1 7.166 0.020 . 2 . . . A 36 ASN HD22 . 25452 1 329 . 1 1 36 36 ASN CA C 13 53.013 0.3 . 1 . . . A 36 ASN CA . 25452 1 330 . 1 1 36 36 ASN CB C 13 40.500 0.3 . 1 . . . A 36 ASN CB . 25452 1 331 . 1 1 37 37 SER H H 1 8.774 0.020 . 1 . . . A 37 SER H . 25452 1 332 . 1 1 37 37 SER HA H 1 4.656 0.020 . 1 . . . A 37 SER HA . 25452 1 333 . 1 1 37 37 SER HB2 H 1 3.793 0.020 . 2 . . . A 37 SER HB2 . 25452 1 334 . 1 1 37 37 SER HB3 H 1 3.714 0.020 . 2 . . . A 37 SER HB3 . 25452 1 335 . 1 1 37 37 SER CA C 13 57.429 0.3 . 1 . . . A 37 SER CA . 25452 1 336 . 1 1 37 37 SER CB C 13 64.251 0.3 . 1 . . . A 37 SER CB . 25452 1 337 . 1 1 38 38 CYS H H 1 8.973 0.020 . 1 . . . A 38 CYS H . 25452 1 338 . 1 1 38 38 CYS HA H 1 5.566 0.020 . 1 . . . A 38 CYS HA . 25452 1 339 . 1 1 38 38 CYS HB2 H 1 2.847 0.020 . 1 . . . A 38 CYS HB2 . 25452 1 340 . 1 1 38 38 CYS HB3 H 1 3.501 0.020 . 1 . . . A 38 CYS HB3 . 25452 1 341 . 1 1 38 38 CYS CA C 13 55.624 0.3 . 1 . . . A 38 CYS CA . 25452 1 342 . 1 1 38 38 CYS CB C 13 48.350 0.3 . 1 . . . A 38 CYS CB . 25452 1 343 . 1 1 39 39 ARG H H 1 8.787 0.020 . 1 . . . A 39 ARG H . 25452 1 344 . 1 1 39 39 ARG HA H 1 5.120 0.020 . 1 . . . A 39 ARG HA . 25452 1 345 . 1 1 39 39 ARG HB2 H 1 1.607 0.020 . 2 . . . A 39 ARG HB2 . 25452 1 346 . 1 1 39 39 ARG HB3 H 1 1.362 0.020 . 2 . . . A 39 ARG HB3 . 25452 1 347 . 1 1 39 39 ARG HG2 H 1 1.472 0.020 . 2 . . . A 39 ARG HG2 . 25452 1 348 . 1 1 39 39 ARG HG3 H 1 1.361 0.020 . 2 . . . A 39 ARG HG3 . 25452 1 349 . 1 1 39 39 ARG HD2 H 1 3.104 0.020 . 2 . . . A 39 ARG HD2 . 25452 1 350 . 1 1 39 39 ARG HD3 H 1 2.956 0.020 . 2 . . . A 39 ARG HD3 . 25452 1 351 . 1 1 39 39 ARG HE H 1 7.408 0.020 . 1 . . . A 39 ARG HE . 25452 1 352 . 1 1 39 39 ARG CA C 13 54.635 0.3 . 1 . . . A 39 ARG CA . 25452 1 353 . 1 1 39 39 ARG CB C 13 36.013 0.3 . 1 . . . A 39 ARG CB . 25452 1 354 . 1 1 39 39 ARG CG C 13 28.027 0.3 . 1 . . . A 39 ARG CG . 25452 1 355 . 1 1 39 39 ARG CD C 13 43.359 0.3 . 1 . . . A 39 ARG CD . 25452 1 356 . 1 1 40 40 CYS H H 1 8.580 0.020 . 1 . . . A 40 CYS H . 25452 1 357 . 1 1 40 40 CYS HA H 1 4.925 0.020 . 1 . . . A 40 CYS HA . 25452 1 358 . 1 1 40 40 CYS HB2 H 1 3.130 0.020 . 1 . . . A 40 CYS HB2 . 25452 1 359 . 1 1 40 40 CYS HB3 H 1 3.187 0.020 . 1 . . . A 40 CYS HB3 . 25452 1 360 . 1 1 40 40 CYS CA C 13 56.037 0.3 . 1 . . . A 40 CYS CA . 25452 1 361 . 1 1 40 40 CYS CB C 13 39.651 0.3 . 1 . . . A 40 CYS CB . 25452 1 stop_ save_