data_25959 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25959 _Entry.Title ; nigellin-1.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-20 _Entry.Accession_date 2016-01-20 _Entry.Last_release_date 2016-01-26 _Entry.Original_release_date 2016-01-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 100 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Timur Bozin . N. . . 25959 2 Eduard Bocharov . V. . . 25959 3 Eugene Rogozhin . A. . . 25959 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' . 25959 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 25959 alpha-hairpinin . 25959 'antibacterial activity' . 25959 'antifungal activity' . 25959 'antimicrobial peptide' . 25959 blackseed . 25959 'defense peptide' . 25959 'hairpin-like peptide' . 25959 'plant antimicrobial peptide' . 25959 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25959 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 104 25959 '1H chemical shifts' 243 25959 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 . . 2017-01-19 . original BMRB . 25959 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NB2 'BMRB Entry Tracking System' 25959 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25959 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A novel type of hairpin-like defense peptides from blackseed (Nigella sativa L.) contains three disulfide bridges ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _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 Eugene Rogozhin . A. . . 25959 1 2 Sergey Kozlov . A. . . 25959 1 3 Yaroslav Andreev . A. . . 25959 1 4 Dmitry Ryazantsev . Yu . . 25959 1 5 Eugene Grishin . V. . . 25959 1 6 Timur Bozin . N. . . 25959 1 7 Eduard Bocharov . V. . . 25959 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25959 _Assembly.ID 1 _Assembly.Name nigellin-1.1 _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 nigellin-1.1 1 $nigellin-1.1 A . yes native no no . . . 25959 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 6 6 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 25959 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 25959 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 25959 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nigellin-1.1 _Entity.Sf_category entity _Entity.Sf_framecode nigellin-1.1 _Entity.Entry_ID 25959 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name nigellin-1.1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DRYQDCLSECNSRCTYIPDY AGMRACIGLCAPACLTSR ; _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 38 _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 4224.849 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 25959 1 2 2 ARG . 25959 1 3 3 TYR . 25959 1 4 4 GLN . 25959 1 5 5 ASP . 25959 1 6 6 CYS . 25959 1 7 7 LEU . 25959 1 8 8 SER . 25959 1 9 9 GLU . 25959 1 10 10 CYS . 25959 1 11 11 ASN . 25959 1 12 12 SER . 25959 1 13 13 ARG . 25959 1 14 14 CYS . 25959 1 15 15 THR . 25959 1 16 16 TYR . 25959 1 17 17 ILE . 25959 1 18 18 PRO . 25959 1 19 19 ASP . 25959 1 20 20 TYR . 25959 1 21 21 ALA . 25959 1 22 22 GLY . 25959 1 23 23 MET . 25959 1 24 24 ARG . 25959 1 25 25 ALA . 25959 1 26 26 CYS . 25959 1 27 27 ILE . 25959 1 28 28 GLY . 25959 1 29 29 LEU . 25959 1 30 30 CYS . 25959 1 31 31 ALA . 25959 1 32 32 PRO . 25959 1 33 33 ALA . 25959 1 34 34 CYS . 25959 1 35 35 LEU . 25959 1 36 36 THR . 25959 1 37 37 SER . 25959 1 38 38 ARG . 25959 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 . ASP 1 1 25959 1 . ARG 2 2 25959 1 . TYR 3 3 25959 1 . GLN 4 4 25959 1 . ASP 5 5 25959 1 . CYS 6 6 25959 1 . LEU 7 7 25959 1 . SER 8 8 25959 1 . GLU 9 9 25959 1 . CYS 10 10 25959 1 . ASN 11 11 25959 1 . SER 12 12 25959 1 . ARG 13 13 25959 1 . CYS 14 14 25959 1 . THR 15 15 25959 1 . TYR 16 16 25959 1 . ILE 17 17 25959 1 . PRO 18 18 25959 1 . ASP 19 19 25959 1 . TYR 20 20 25959 1 . ALA 21 21 25959 1 . GLY 22 22 25959 1 . MET 23 23 25959 1 . ARG 24 24 25959 1 . ALA 25 25 25959 1 . CYS 26 26 25959 1 . ILE 27 27 25959 1 . GLY 28 28 25959 1 . LEU 29 29 25959 1 . CYS 30 30 25959 1 . ALA 31 31 25959 1 . PRO 32 32 25959 1 . ALA 33 33 25959 1 . CYS 34 34 25959 1 . LEU 35 35 25959 1 . THR 36 36 25959 1 . SER 37 37 25959 1 . ARG 38 38 25959 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 25959 _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 $nigellin-1.1 . 555479 organism . 'Nigella sativa L.' eudicots . . Eukaryota Viridiplantae Nigella . . . . . . . . . . . . . . 25959 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 25959 _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 $nigellin-1.1 . 'purified from the natural source' 'Nigella sativa L.' . . . . . . . . . . . . . . 'Purified from seeds of Nigella sativa L.: hydrophobic solid phase extraction/cation-exchange FPLC/ size-exclusion FPLC/RP-HPLC' 25959 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_H2O _Sample.Entry_ID 25959 _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 nigellin-1.1 'natural abundance' . . 1 $nigellin-1.1 . . 1 . . mM . . . . 25959 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25959 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25959 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25959 1 stop_ save_ save_sample_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_D2O _Sample.Entry_ID 25959 _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 nigellin-1.1 'natural abundance' . . 1 $nigellin-1.1 . . 1 . . mM . . . . 25959 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25959 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25959 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_303 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_303 _Sample_condition_list.Entry_ID 25959 _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' 0.05 . M 25959 1 pH 3.5 . pH 25959 1 pressure 1 . atm 25959 1 temperature 303 . K 25959 1 stop_ save_ save_sample_conditions_310 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_310 _Sample_condition_list.Entry_ID 25959 _Sample_condition_list.ID 2 _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' 0.05 . M 25959 2 pH 3.5 . pH 25959 2 pressure 1 . atm 25959 2 temperature 310 . K 25959 2 stop_ save_ save_sample_conditions_296 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_296 _Sample_condition_list.Entry_ID 25959 _Sample_condition_list.ID 3 _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' 0.05 . M 25959 3 pH 3.5 . pH 25959 3 pressure 1 . atm 25959 3 temperature 296 . K 25959 3 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25959 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25959 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25959 1 'peak picking' 25959 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25959 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25959 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25959 2 'stereospecific assignment' 25959 2 'structure solution' 25959 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25959 _Software.ID 3 _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' . . 25959 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID '3D visualization' 25959 3 'data analysis' 25959 3 processing 25959 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25959 _Software.ID 4 _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' . . 25959 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25959 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25959 _Software.ID 5 _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' . . 25959 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25959 5 processing 25959 5 stop_ save_ save_ACME _Software.Sf_category software _Software.Sf_framecode ACME _Software.Entry_ID 25959 _Software.ID 6 _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' . . 25959 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'coupling constant measurement' 25959 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 25959 _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 25959 _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 . . . 25959 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 25959 _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-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_303 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25959 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 3 $sample_conditions_296 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25959 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_303 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25959 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 2 $sample_conditions_310 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25959 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_303 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25959 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions_303 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25959 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 25959 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbon' . . . . ppm 0.00 internal direct 0.251449530 . . . . . 25959 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25959 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 25959 _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_303 _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-13C HSQC aliphatic' . . . 25959 1 2 '2D 1H-1H TOCSY' . . . 25959 1 3 '2D 1H-1H TOCSY' . . . 25959 1 4 '2D 1H-1H TOCSY' . . . 25959 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 ASP HA H 1 4.312 0.020 . 1 . . . A 1 ASP HA . 25959 1 2 . 1 1 1 1 ASP HB2 H 1 3.009 0.020 . 2 . . . A 1 ASP HB2 . 25959 1 3 . 1 1 1 1 ASP HB3 H 1 3.220 0.020 . 2 . . . A 1 ASP HB3 . 25959 1 4 . 1 1 1 1 ASP CA C 13 53.121 0.3 . 1 . . . A 1 ASP CA . 25959 1 5 . 1 1 1 1 ASP CB C 13 39.707 0.3 . 1 . . . A 1 ASP CB . 25959 1 6 . 1 1 2 2 ARG H H 1 8.868 0.020 . 1 . . . A 2 ARG H . 25959 1 7 . 1 1 2 2 ARG HA H 1 4.174 0.020 . 1 . . . A 2 ARG HA . 25959 1 8 . 1 1 2 2 ARG HB2 H 1 1.929 0.020 . 2 . . . A 2 ARG HB2 . 25959 1 9 . 1 1 2 2 ARG HB3 H 1 1.959 0.020 . 2 . . . A 2 ARG HB3 . 25959 1 10 . 1 1 2 2 ARG HG2 H 1 1.730 0.020 . 2 . . . A 2 ARG HG2 . 25959 1 11 . 1 1 2 2 ARG HG3 H 1 1.782 0.020 . 2 . . . A 2 ARG HG3 . 25959 1 12 . 1 1 2 2 ARG HD2 H 1 3.259 0.020 . 2 . . . A 2 ARG HD2 . 25959 1 13 . 1 1 2 2 ARG HD3 H 1 3.298 0.020 . 2 . . . A 2 ARG HD3 . 25959 1 14 . 1 1 2 2 ARG HE H 1 7.284 0.020 . 1 . . . A 2 ARG HE . 25959 1 15 . 1 1 2 2 ARG CA C 13 59.523 0.3 . 1 . . . A 2 ARG CA . 25959 1 16 . 1 1 2 2 ARG CB C 13 30.068 0.3 . 1 . . . A 2 ARG CB . 25959 1 17 . 1 1 2 2 ARG CG C 13 27.184 0.3 . 1 . . . A 2 ARG CG . 25959 1 18 . 1 1 2 2 ARG CD C 13 43.451 0.3 . 1 . . . A 2 ARG CD . 25959 1 19 . 1 1 3 3 TYR H H 1 8.358 0.020 . 1 . . . A 3 TYR H . 25959 1 20 . 1 1 3 3 TYR HA H 1 4.283 0.020 . 1 . . . A 3 TYR HA . 25959 1 21 . 1 1 3 3 TYR HB2 H 1 3.164 0.020 . 1 . . . A 3 TYR HB2 . 25959 1 22 . 1 1 3 3 TYR HB3 H 1 3.040 0.020 . 1 . . . A 3 TYR HB3 . 25959 1 23 . 1 1 3 3 TYR HD1 H 1 7.081 0.020 . 1 . . . A 3 TYR HD1 . 25959 1 24 . 1 1 3 3 TYR HD2 H 1 7.081 0.020 . 1 . . . A 3 TYR HD2 . 25959 1 25 . 1 1 3 3 TYR HE1 H 1 6.701 0.020 . 1 . . . A 3 TYR HE1 . 25959 1 26 . 1 1 3 3 TYR HE2 H 1 6.701 0.020 . 1 . . . A 3 TYR HE2 . 25959 1 27 . 1 1 3 3 TYR CA C 13 61.888 0.3 . 1 . . . A 3 TYR CA . 25959 1 28 . 1 1 3 3 TYR CB C 13 38.367 0.3 . 1 . . . A 3 TYR CB . 25959 1 29 . 1 1 4 4 GLN H H 1 8.314 0.020 . 1 . . . A 4 GLN H . 25959 1 30 . 1 1 4 4 GLN HA H 1 3.752 0.020 . 1 . . . A 4 GLN HA . 25959 1 31 . 1 1 4 4 GLN HB2 H 1 2.131 0.020 . 1 . . . A 4 GLN HB2 . 25959 1 32 . 1 1 4 4 GLN HB3 H 1 2.131 0.020 . 1 . . . A 4 GLN HB3 . 25959 1 33 . 1 1 4 4 GLN HG2 H 1 2.554 0.020 . 1 . . . A 4 GLN HG2 . 25959 1 34 . 1 1 4 4 GLN HG3 H 1 2.554 0.020 . 1 . . . A 4 GLN HG3 . 25959 1 35 . 1 1 4 4 GLN HE21 H 1 6.895 0.020 . 1 . . . A 4 GLN HE21 . 25959 1 36 . 1 1 4 4 GLN HE22 H 1 7.600 0.020 . 1 . . . A 4 GLN HE22 . 25959 1 37 . 1 1 4 4 GLN CA C 13 58.954 0.3 . 1 . . . A 4 GLN CA . 25959 1 38 . 1 1 4 4 GLN CB C 13 28.291 0.3 . 1 . . . A 4 GLN CB . 25959 1 39 . 1 1 4 4 GLN CG C 13 34.132 0.3 . 1 . . . A 4 GLN CG . 25959 1 40 . 1 1 5 5 ASP H H 1 8.148 0.020 . 1 . . . A 5 ASP H . 25959 1 41 . 1 1 5 5 ASP HA H 1 4.412 0.020 . 1 . . . A 5 ASP HA . 25959 1 42 . 1 1 5 5 ASP HB2 H 1 2.789 0.020 . 2 . . . A 5 ASP HB2 . 25959 1 43 . 1 1 5 5 ASP HB3 H 1 2.852 0.020 . 2 . . . A 5 ASP HB3 . 25959 1 44 . 1 1 5 5 ASP CA C 13 57.034 0.3 . 1 . . . A 5 ASP CA . 25959 1 45 . 1 1 5 5 ASP CB C 13 39.028 0.3 . 1 . . . A 5 ASP CB . 25959 1 46 . 1 1 6 6 CYS H H 1 8.207 0.020 . 1 . . . A 6 CYS H . 25959 1 47 . 1 1 6 6 CYS HA H 1 4.186 0.020 . 1 . . . A 6 CYS HA . 25959 1 48 . 1 1 6 6 CYS HB2 H 1 3.104 0.020 . 1 . . . A 6 CYS HB2 . 25959 1 49 . 1 1 6 6 CYS HB3 H 1 3.397 0.020 . 1 . . . A 6 CYS HB3 . 25959 1 50 . 1 1 6 6 CYS CA C 13 60.303 0.3 . 5 . . . A 6 CYS CA . 25959 1 51 . 1 1 6 6 CYS CB C 13 37.020 0.3 . 1 . . . A 6 CYS CB . 25959 1 52 . 1 1 7 7 LEU H H 1 8.427 0.020 . 1 . . . A 7 LEU H . 25959 1 53 . 1 1 7 7 LEU HA H 1 3.703 0.020 . 1 . . . A 7 LEU HA . 25959 1 54 . 1 1 7 7 LEU HB2 H 1 1.388 0.020 . 2 . . . A 7 LEU HB2 . 25959 1 55 . 1 1 7 7 LEU HB3 H 1 1.518 0.020 . 2 . . . A 7 LEU HB3 . 25959 1 56 . 1 1 7 7 LEU HG H 1 1.279 0.020 . 1 . . . A 7 LEU HG . 25959 1 57 . 1 1 7 7 LEU HD11 H 1 0.625 0.020 . 2 . . . A 7 LEU HD11 . 25959 1 58 . 1 1 7 7 LEU HD12 H 1 0.625 0.020 . 2 . . . A 7 LEU HD12 . 25959 1 59 . 1 1 7 7 LEU HD13 H 1 0.625 0.020 . 2 . . . A 7 LEU HD13 . 25959 1 60 . 1 1 7 7 LEU HD21 H 1 0.685 0.020 . 2 . . . A 7 LEU HD21 . 25959 1 61 . 1 1 7 7 LEU HD22 H 1 0.685 0.020 . 2 . . . A 7 LEU HD22 . 25959 1 62 . 1 1 7 7 LEU HD23 H 1 0.685 0.020 . 2 . . . A 7 LEU HD23 . 25959 1 63 . 1 1 7 7 LEU CA C 13 58.471 0.3 . 1 . . . A 7 LEU CA . 25959 1 64 . 1 1 7 7 LEU CB C 13 42.118 0.3 . 1 . . . A 7 LEU CB . 25959 1 65 . 1 1 7 7 LEU CG C 13 26.222 0.3 . 1 . . . A 7 LEU CG . 25959 1 66 . 1 1 7 7 LEU CD1 C 13 25.146 0.3 . 2 . . . A 7 LEU CD1 . 25959 1 67 . 1 1 7 7 LEU CD2 C 13 23.342 0.3 . 2 . . . A 7 LEU CD2 . 25959 1 68 . 1 1 8 8 SER H H 1 8.397 0.020 . 1 . . . A 8 SER H . 25959 1 69 . 1 1 8 8 SER HA H 1 4.207 0.020 . 1 . . . A 8 SER HA . 25959 1 70 . 1 1 8 8 SER HB2 H 1 4.027 0.020 . 1 . . . A 8 SER HB2 . 25959 1 71 . 1 1 8 8 SER HB3 H 1 4.027 0.020 . 1 . . . A 8 SER HB3 . 25959 1 72 . 1 1 8 8 SER CA C 13 61.942 0.3 . 1 . . . A 8 SER CA . 25959 1 73 . 1 1 8 8 SER CB C 13 62.941 0.3 . 1 . . . A 8 SER CB . 25959 1 74 . 1 1 9 9 GLU H H 1 8.121 0.020 . 1 . . . A 9 GLU H . 25959 1 75 . 1 1 9 9 GLU HA H 1 4.145 0.020 . 1 . . . A 9 GLU HA . 25959 1 76 . 1 1 9 9 GLU HB2 H 1 2.130 0.020 . 2 . . . A 9 GLU HB2 . 25959 1 77 . 1 1 9 9 GLU HB3 H 1 2.230 0.020 . 2 . . . A 9 GLU HB3 . 25959 1 78 . 1 1 9 9 GLU HG2 H 1 2.508 0.020 . 2 . . . A 9 GLU HG2 . 25959 1 79 . 1 1 9 9 GLU HG3 H 1 2.574 0.020 . 2 . . . A 9 GLU HG3 . 25959 1 80 . 1 1 9 9 GLU CA C 13 59.008 0.3 . 1 . . . A 9 GLU CA . 25959 1 81 . 1 1 9 9 GLU CB C 13 27.929 0.3 . 1 . . . A 9 GLU CB . 25959 1 82 . 1 1 9 9 GLU CG C 13 33.479 0.3 . 1 . . . A 9 GLU CG . 25959 1 83 . 1 1 10 10 CYS H H 1 8.396 0.020 . 1 . . . A 10 CYS H . 25959 1 84 . 1 1 10 10 CYS HA H 1 4.253 0.020 . 1 . . . A 10 CYS HA . 25959 1 85 . 1 1 10 10 CYS HB2 H 1 3.250 0.020 . 1 . . . A 10 CYS HB2 . 25959 1 86 . 1 1 10 10 CYS HB3 H 1 3.027 0.020 . 1 . . . A 10 CYS HB3 . 25959 1 87 . 1 1 10 10 CYS CA C 13 59.671 0.3 . 1 . . . A 10 CYS CA . 25959 1 88 . 1 1 10 10 CYS CB C 13 38.421 0.3 . 1 . . . A 10 CYS CB . 25959 1 89 . 1 1 11 11 ASN H H 1 8.710 0.020 . 1 . . . A 11 ASN H . 25959 1 90 . 1 1 11 11 ASN HA H 1 4.123 0.020 . 1 . . . A 11 ASN HA . 25959 1 91 . 1 1 11 11 ASN HB2 H 1 2.730 0.020 . 2 . . . A 11 ASN HB2 . 25959 1 92 . 1 1 11 11 ASN HB3 H 1 2.897 0.020 . 2 . . . A 11 ASN HB3 . 25959 1 93 . 1 1 11 11 ASN HD21 H 1 6.666 0.020 . 1 . . . A 11 ASN HD21 . 25959 1 94 . 1 1 11 11 ASN HD22 H 1 7.247 0.020 . 1 . . . A 11 ASN HD22 . 25959 1 95 . 1 1 11 11 ASN CA C 13 57.101 0.3 . 1 . . . A 11 ASN CA . 25959 1 96 . 1 1 11 11 ASN CB C 13 38.725 0.3 . 1 . . . A 11 ASN CB . 25959 1 97 . 1 1 12 12 SER H H 1 8.029 0.020 . 1 . . . A 12 SER H . 25959 1 98 . 1 1 12 12 SER HA H 1 4.211 0.020 . 1 . . . A 12 SER HA . 25959 1 99 . 1 1 12 12 SER HB2 H 1 4.042 0.020 . 1 . . . A 12 SER HB2 . 25959 1 100 . 1 1 12 12 SER HB3 H 1 4.042 0.020 . 1 . . . A 12 SER HB3 . 25959 1 101 . 1 1 12 12 SER CA C 13 61.961 0.3 . 1 . . . A 12 SER CA . 25959 1 102 . 1 1 12 12 SER CB C 13 62.948 0.3 . 1 . . . A 12 SER CB . 25959 1 103 . 1 1 13 13 ARG H H 1 7.955 0.020 . 1 . . . A 13 ARG H . 25959 1 104 . 1 1 13 13 ARG HA H 1 4.182 0.020 . 1 . . . A 13 ARG HA . 25959 1 105 . 1 1 13 13 ARG HB2 H 1 2.000 0.020 . 2 . . . A 13 ARG HB2 . 25959 1 106 . 1 1 13 13 ARG HB3 H 1 2.055 0.020 . 2 . . . A 13 ARG HB3 . 25959 1 107 . 1 1 13 13 ARG HG2 H 1 1.707 0.020 . 2 . . . A 13 ARG HG2 . 25959 1 108 . 1 1 13 13 ARG HG3 H 1 1.870 0.020 . 2 . . . A 13 ARG HG3 . 25959 1 109 . 1 1 13 13 ARG HD2 H 1 3.206 0.020 . 1 . . . A 13 ARG HD2 . 25959 1 110 . 1 1 13 13 ARG HD3 H 1 3.206 0.020 . 1 . . . A 13 ARG HD3 . 25959 1 111 . 1 1 13 13 ARG HE H 1 7.217 0.020 . 1 . . . A 13 ARG HE . 25959 1 112 . 1 1 13 13 ARG CA C 13 59.154 0.3 . 5 . . . A 13 ARG CA . 25959 1 113 . 1 1 13 13 ARG CB C 13 30.091 0.3 . 1 . . . A 13 ARG CB . 25959 1 114 . 1 1 13 13 ARG CG C 13 27.836 0.3 . 1 . . . A 13 ARG CG . 25959 1 115 . 1 1 13 13 ARG CD C 13 43.704 0.3 . 1 . . . A 13 ARG CD . 25959 1 116 . 1 1 14 14 CYS H H 1 7.926 0.020 . 1 . . . A 14 CYS H . 25959 1 117 . 1 1 14 14 CYS HA H 1 4.732 0.020 . 1 . . . A 14 CYS HA . 25959 1 118 . 1 1 14 14 CYS HB2 H 1 2.994 0.020 . 2 . . . A 14 CYS HB2 . 25959 1 119 . 1 1 14 14 CYS HB3 H 1 3.244 0.020 . 2 . . . A 14 CYS HB3 . 25959 1 120 . 1 1 14 14 CYS CB C 13 37.752 0.3 . 1 . . . A 14 CYS CB . 25959 1 121 . 1 1 15 15 THR H H 1 7.641 0.020 . 1 . . . A 15 THR H . 25959 1 122 . 1 1 15 15 THR HA H 1 4.117 0.020 . 1 . . . A 15 THR HA . 25959 1 123 . 1 1 15 15 THR HB H 1 4.249 0.020 . 1 . . . A 15 THR HB . 25959 1 124 . 1 1 15 15 THR HG21 H 1 1.273 0.020 . 1 . . . A 15 THR HG21 . 25959 1 125 . 1 1 15 15 THR HG22 H 1 1.273 0.020 . 1 . . . A 15 THR HG22 . 25959 1 126 . 1 1 15 15 THR HG23 H 1 1.273 0.020 . 1 . . . A 15 THR HG23 . 25959 1 127 . 1 1 15 15 THR CA C 13 64.667 0.3 . 1 . . . A 15 THR CA . 25959 1 128 . 1 1 15 15 THR CB C 13 69.599 0.3 . 1 . . . A 15 THR CB . 25959 1 129 . 1 1 15 15 THR CG2 C 13 21.706 0.3 . 1 . . . A 15 THR CG2 . 25959 1 130 . 1 1 16 16 TYR H H 1 7.370 0.020 . 1 . . . A 16 TYR H . 25959 1 131 . 1 1 16 16 TYR HA H 1 4.428 0.020 . 1 . . . A 16 TYR HA . 25959 1 132 . 1 1 16 16 TYR HB2 H 1 3.244 0.020 . 1 . . . A 16 TYR HB2 . 25959 1 133 . 1 1 16 16 TYR HB3 H 1 2.969 0.020 . 1 . . . A 16 TYR HB3 . 25959 1 134 . 1 1 16 16 TYR HD1 H 1 7.251 0.020 . 1 . . . A 16 TYR HD1 . 25959 1 135 . 1 1 16 16 TYR HD2 H 1 7.251 0.020 . 1 . . . A 16 TYR HD2 . 25959 1 136 . 1 1 16 16 TYR HE1 H 1 6.821 0.020 . 1 . . . A 16 TYR HE1 . 25959 1 137 . 1 1 16 16 TYR HE2 H 1 6.821 0.020 . 1 . . . A 16 TYR HE2 . 25959 1 138 . 1 1 16 16 TYR CA C 13 58.699 0.3 . 1 . . . A 16 TYR CA . 25959 1 139 . 1 1 16 16 TYR CB C 13 37.869 0.3 . 1 . . . A 16 TYR CB . 25959 1 140 . 1 1 17 17 ILE H H 1 7.385 0.020 . 1 . . . A 17 ILE H . 25959 1 141 . 1 1 17 17 ILE HA H 1 4.187 0.020 . 1 . . . A 17 ILE HA . 25959 1 142 . 1 1 17 17 ILE HB H 1 1.810 0.020 . 1 . . . A 17 ILE HB . 25959 1 143 . 1 1 17 17 ILE HG12 H 1 1.060 0.020 . 2 . . . A 17 ILE HG12 . 25959 1 144 . 1 1 17 17 ILE HG13 H 1 1.419 0.020 . 2 . . . A 17 ILE HG13 . 25959 1 145 . 1 1 17 17 ILE HG21 H 1 0.960 0.020 . 1 . . . A 17 ILE HG21 . 25959 1 146 . 1 1 17 17 ILE HG22 H 1 0.960 0.020 . 1 . . . A 17 ILE HG22 . 25959 1 147 . 1 1 17 17 ILE HG23 H 1 0.960 0.020 . 1 . . . A 17 ILE HG23 . 25959 1 148 . 1 1 17 17 ILE HD11 H 1 0.901 0.020 . 1 . . . A 17 ILE HD11 . 25959 1 149 . 1 1 17 17 ILE HD12 H 1 0.901 0.020 . 1 . . . A 17 ILE HD12 . 25959 1 150 . 1 1 17 17 ILE HD13 H 1 0.901 0.020 . 1 . . . A 17 ILE HD13 . 25959 1 151 . 1 1 17 17 ILE CA C 13 59.521 0.3 . 5 . . . A 17 ILE CA . 25959 1 152 . 1 1 17 17 ILE CB C 13 38.821 0.3 . 1 . . . A 17 ILE CB . 25959 1 153 . 1 1 17 17 ILE CG1 C 13 28.054 0.3 . 1 . . . A 17 ILE CG1 . 25959 1 154 . 1 1 17 17 ILE CG2 C 13 17.354 0.3 . 1 . . . A 17 ILE CG2 . 25959 1 155 . 1 1 17 17 ILE CD1 C 13 17.309 0.3 . 1 . . . A 17 ILE CD1 . 25959 1 156 . 1 1 18 18 PRO HA H 1 4.459 0.020 . 1 . . . A 18 PRO HA . 25959 1 157 . 1 1 18 18 PRO HB2 H 1 2.119 0.020 . 1 . . . A 18 PRO HB2 . 25959 1 158 . 1 1 18 18 PRO HB3 H 1 2.194 0.020 . 1 . . . A 18 PRO HB3 . 25959 1 159 . 1 1 18 18 PRO HG2 H 1 2.019 0.020 . 2 . . . A 18 PRO HG2 . 25959 1 160 . 1 1 18 18 PRO HG3 H 1 2.066 0.020 . 2 . . . A 18 PRO HG3 . 25959 1 161 . 1 1 18 18 PRO HD2 H 1 3.787 0.020 . 2 . . . A 18 PRO HD2 . 25959 1 162 . 1 1 18 18 PRO HD3 H 1 4.056 0.020 . 2 . . . A 18 PRO HD3 . 25959 1 163 . 1 1 18 18 PRO CA C 13 64.517 0.3 . 1 . . . A 18 PRO CA . 25959 1 164 . 1 1 18 18 PRO CB C 13 31.720 0.3 . 1 . . . A 18 PRO CB . 25959 1 165 . 1 1 18 18 PRO CG C 13 27.340 0.3 . 1 . . . A 18 PRO CG . 25959 1 166 . 1 1 18 18 PRO CD C 13 51.273 0.3 . 1 . . . A 18 PRO CD . 25959 1 167 . 1 1 19 19 ASP H H 1 7.527 0.020 . 1 . . . A 19 ASP H . 25959 1 168 . 1 1 19 19 ASP HA H 1 4.824 0.020 . 1 . . . A 19 ASP HA . 25959 1 169 . 1 1 19 19 ASP HB2 H 1 2.735 0.020 . 1 . . . A 19 ASP HB2 . 25959 1 170 . 1 1 19 19 ASP HB3 H 1 2.786 0.020 . 1 . . . A 19 ASP HB3 . 25959 1 171 . 1 1 19 19 ASP CB C 13 41.791 0.3 . 1 . . . A 19 ASP CB . 25959 1 172 . 1 1 20 20 TYR H H 1 8.858 0.020 . 1 . . . A 20 TYR H . 25959 1 173 . 1 1 20 20 TYR HA H 1 4.206 0.020 . 1 . . . A 20 TYR HA . 25959 1 174 . 1 1 20 20 TYR HB2 H 1 2.979 0.020 . 1 . . . A 20 TYR HB2 . 25959 1 175 . 1 1 20 20 TYR HB3 H 1 3.221 0.020 . 1 . . . A 20 TYR HB3 . 25959 1 176 . 1 1 20 20 TYR HD1 H 1 7.134 0.020 . 1 . . . A 20 TYR HD1 . 25959 1 177 . 1 1 20 20 TYR HD2 H 1 7.134 0.020 . 1 . . . A 20 TYR HD2 . 25959 1 178 . 1 1 20 20 TYR HE1 H 1 6.811 0.020 . 1 . . . A 20 TYR HE1 . 25959 1 179 . 1 1 20 20 TYR HE2 H 1 6.811 0.020 . 1 . . . A 20 TYR HE2 . 25959 1 180 . 1 1 20 20 TYR CA C 13 61.913 0.3 . 5 . . . A 20 TYR CA . 25959 1 181 . 1 1 20 20 TYR CB C 13 38.618 0.3 . 1 . . . A 20 TYR CB . 25959 1 182 . 1 1 21 21 ALA H H 1 8.669 0.020 . 1 . . . A 21 ALA H . 25959 1 183 . 1 1 21 21 ALA HA H 1 3.964 0.020 . 1 . . . A 21 ALA HA . 25959 1 184 . 1 1 21 21 ALA HB1 H 1 1.469 0.020 . 1 . . . A 21 ALA HB1 . 25959 1 185 . 1 1 21 21 ALA HB2 H 1 1.469 0.020 . 1 . . . A 21 ALA HB2 . 25959 1 186 . 1 1 21 21 ALA HB3 H 1 1.469 0.020 . 1 . . . A 21 ALA HB3 . 25959 1 187 . 1 1 21 21 ALA CA C 13 55.366 0.3 . 1 . . . A 21 ALA CA . 25959 1 188 . 1 1 21 21 ALA CB C 13 18.060 0.3 . 1 . . . A 21 ALA CB . 25959 1 189 . 1 1 22 22 GLY H H 1 8.106 0.020 . 1 . . . A 22 GLY H . 25959 1 190 . 1 1 22 22 GLY HA2 H 1 3.821 0.020 . 2 . . . A 22 GLY HA2 . 25959 1 191 . 1 1 22 22 GLY HA3 H 1 3.890 0.020 . 2 . . . A 22 GLY HA3 . 25959 1 192 . 1 1 22 22 GLY CA C 13 46.921 0.3 . 1 . . . A 22 GLY CA . 25959 1 193 . 1 1 23 23 MET H H 1 8.406 0.020 . 1 . . . A 23 MET H . 25959 1 194 . 1 1 23 23 MET HA H 1 3.983 0.020 . 1 . . . A 23 MET HA . 25959 1 195 . 1 1 23 23 MET HB2 H 1 2.146 0.020 . 2 . . . A 23 MET HB2 . 25959 1 196 . 1 1 23 23 MET HB3 H 1 2.238 0.020 . 2 . . . A 23 MET HB3 . 25959 1 197 . 1 1 23 23 MET HG2 H 1 2.691 0.020 . 1 . . . A 23 MET HG2 . 25959 1 198 . 1 1 23 23 MET HG3 H 1 2.236 0.020 . 1 . . . A 23 MET HG3 . 25959 1 199 . 1 1 23 23 MET HE1 H 1 2.005 0.020 . 1 . . . A 23 MET HE1 . 25959 1 200 . 1 1 23 23 MET HE2 H 1 2.005 0.020 . 1 . . . A 23 MET HE2 . 25959 1 201 . 1 1 23 23 MET HE3 H 1 2.005 0.020 . 1 . . . A 23 MET HE3 . 25959 1 202 . 1 1 23 23 MET CA C 13 60.246 0.3 . 1 . . . A 23 MET CA . 25959 1 203 . 1 1 23 23 MET CB C 13 31.953 0.3 . 1 . . . A 23 MET CB . 25959 1 204 . 1 1 23 23 MET CG C 13 31.363 0.3 . 1 . . . A 23 MET CG . 25959 1 205 . 1 1 23 23 MET CE C 13 17.362 0.3 . 1 . . . A 23 MET CE . 25959 1 206 . 1 1 24 24 ARG H H 1 8.411 0.020 . 1 . . . A 24 ARG H . 25959 1 207 . 1 1 24 24 ARG HA H 1 3.795 0.020 . 1 . . . A 24 ARG HA . 25959 1 208 . 1 1 24 24 ARG HB2 H 1 1.671 0.020 . 2 . . . A 24 ARG HB2 . 25959 1 209 . 1 1 24 24 ARG HB3 H 1 1.738 0.020 . 2 . . . A 24 ARG HB3 . 25959 1 210 . 1 1 24 24 ARG HG2 H 1 1.313 0.020 . 2 . . . A 24 ARG HG2 . 25959 1 211 . 1 1 24 24 ARG HG3 H 1 1.478 0.020 . 2 . . . A 24 ARG HG3 . 25959 1 212 . 1 1 24 24 ARG HD2 H 1 3.000 0.020 . 1 . . . A 24 ARG HD2 . 25959 1 213 . 1 1 24 24 ARG HD3 H 1 3.000 0.020 . 1 . . . A 24 ARG HD3 . 25959 1 214 . 1 1 24 24 ARG HE H 1 7.102 0.020 . 1 . . . A 24 ARG HE . 25959 1 215 . 1 1 24 24 ARG CA C 13 58.767 0.3 . 1 . . . A 24 ARG CA . 25959 1 216 . 1 1 24 24 ARG CB C 13 29.097 0.3 . 1 . . . A 24 ARG CB . 25959 1 217 . 1 1 24 24 ARG CG C 13 26.598 0.3 . 1 . . . A 24 ARG CG . 25959 1 218 . 1 1 24 24 ARG CD C 13 42.630 0.3 . 1 . . . A 24 ARG CD . 25959 1 219 . 1 1 25 25 ALA H H 1 8.004 0.020 . 1 . . . A 25 ALA H . 25959 1 220 . 1 1 25 25 ALA HA H 1 4.133 0.020 . 1 . . . A 25 ALA HA . 25959 1 221 . 1 1 25 25 ALA HB1 H 1 1.466 0.020 . 1 . . . A 25 ALA HB1 . 25959 1 222 . 1 1 25 25 ALA HB2 H 1 1.466 0.020 . 1 . . . A 25 ALA HB2 . 25959 1 223 . 1 1 25 25 ALA HB3 H 1 1.466 0.020 . 1 . . . A 25 ALA HB3 . 25959 1 224 . 1 1 25 25 ALA CA C 13 54.891 0.3 . 1 . . . A 25 ALA CA . 25959 1 225 . 1 1 25 25 ALA CB C 13 18.060 0.3 . 1 . . . A 25 ALA CB . 25959 1 226 . 1 1 26 26 CYS H H 1 7.761 0.020 . 1 . . . A 26 CYS H . 25959 1 227 . 1 1 26 26 CYS HA H 1 4.138 0.020 . 1 . . . A 26 CYS HA . 25959 1 228 . 1 1 26 26 CYS HB2 H 1 2.854 0.020 . 1 . . . A 26 CYS HB2 . 25959 1 229 . 1 1 26 26 CYS HB3 H 1 3.612 0.020 . 1 . . . A 26 CYS HB3 . 25959 1 230 . 1 1 26 26 CYS CA C 13 60.160 0.3 . 1 . . . A 26 CYS CA . 25959 1 231 . 1 1 26 26 CYS CB C 13 35.207 0.3 . 1 . . . A 26 CYS CB . 25959 1 232 . 1 1 27 27 ILE H H 1 8.363 0.020 . 1 . . . A 27 ILE H . 25959 1 233 . 1 1 27 27 ILE HA H 1 3.725 0.020 . 1 . . . A 27 ILE HA . 25959 1 234 . 1 1 27 27 ILE HB H 1 1.840 0.020 . 1 . . . A 27 ILE HB . 25959 1 235 . 1 1 27 27 ILE HG12 H 1 1.085 0.020 . 2 . . . A 27 ILE HG12 . 25959 1 236 . 1 1 27 27 ILE HG13 H 1 1.719 0.020 . 2 . . . A 27 ILE HG13 . 25959 1 237 . 1 1 27 27 ILE HG21 H 1 0.902 0.020 . 1 . . . A 27 ILE HG21 . 25959 1 238 . 1 1 27 27 ILE HG22 H 1 0.902 0.020 . 1 . . . A 27 ILE HG22 . 25959 1 239 . 1 1 27 27 ILE HG23 H 1 0.902 0.020 . 1 . . . A 27 ILE HG23 . 25959 1 240 . 1 1 27 27 ILE HD11 H 1 0.802 0.020 . 1 . . . A 27 ILE HD11 . 25959 1 241 . 1 1 27 27 ILE HD12 H 1 0.802 0.020 . 1 . . . A 27 ILE HD12 . 25959 1 242 . 1 1 27 27 ILE HD13 H 1 0.802 0.020 . 1 . . . A 27 ILE HD13 . 25959 1 243 . 1 1 27 27 ILE CA C 13 65.188 0.3 . 1 . . . A 27 ILE CA . 25959 1 244 . 1 1 27 27 ILE CB C 13 38.232 0.3 . 1 . . . A 27 ILE CB . 25959 1 245 . 1 1 27 27 ILE CG1 C 13 29.756 0.3 . 1 . . . A 27 ILE CG1 . 25959 1 246 . 1 1 27 27 ILE CG2 C 13 14.695 0.3 . 1 . . . A 27 ILE CG2 . 25959 1 247 . 1 1 27 27 ILE CD1 C 13 13.901 0.3 . 1 . . . A 27 ILE CD1 . 25959 1 248 . 1 1 28 28 GLY H H 1 8.037 0.020 . 1 . . . A 28 GLY H . 25959 1 249 . 1 1 28 28 GLY HA2 H 1 3.951 0.020 . 1 . . . A 28 GLY HA2 . 25959 1 250 . 1 1 28 28 GLY HA3 H 1 3.922 0.020 . 1 . . . A 28 GLY HA3 . 25959 1 251 . 1 1 28 28 GLY CA C 13 46.835 0.3 . 1 . . . A 28 GLY CA . 25959 1 252 . 1 1 29 29 LEU H H 1 7.457 0.020 . 1 . . . A 29 LEU H . 25959 1 253 . 1 1 29 29 LEU HA H 1 4.380 0.020 . 1 . . . A 29 LEU HA . 25959 1 254 . 1 1 29 29 LEU HB2 H 1 1.637 0.020 . 1 . . . A 29 LEU HB2 . 25959 1 255 . 1 1 29 29 LEU HB3 H 1 1.923 0.020 . 1 . . . A 29 LEU HB3 . 25959 1 256 . 1 1 29 29 LEU HG H 1 1.832 0.020 . 1 . . . A 29 LEU HG . 25959 1 257 . 1 1 29 29 LEU HD11 H 1 0.890 0.020 . 2 . . . A 29 LEU HD11 . 25959 1 258 . 1 1 29 29 LEU HD12 H 1 0.890 0.020 . 2 . . . A 29 LEU HD12 . 25959 1 259 . 1 1 29 29 LEU HD13 H 1 0.890 0.020 . 2 . . . A 29 LEU HD13 . 25959 1 260 . 1 1 29 29 LEU HD21 H 1 0.914 0.020 . 2 . . . A 29 LEU HD21 . 25959 1 261 . 1 1 29 29 LEU HD22 H 1 0.914 0.020 . 2 . . . A 29 LEU HD22 . 25959 1 262 . 1 1 29 29 LEU HD23 H 1 0.914 0.020 . 2 . . . A 29 LEU HD23 . 25959 1 263 . 1 1 29 29 LEU CA C 13 55.833 0.3 . 1 . . . A 29 LEU CA . 25959 1 264 . 1 1 29 29 LEU CB C 13 42.688 0.3 . 1 . . . A 29 LEU CB . 25959 1 265 . 1 1 29 29 LEU CG C 13 26.864 0.3 . 1 . . . A 29 LEU CG . 25959 1 266 . 1 1 29 29 LEU CD1 C 13 22.932 0.3 . 2 . . . A 29 LEU CD1 . 25959 1 267 . 1 1 29 29 LEU CD2 C 13 25.469 0.3 . 2 . . . A 29 LEU CD2 . 25959 1 268 . 1 1 30 30 CYS H H 1 7.869 0.020 . 1 . . . A 30 CYS H . 25959 1 269 . 1 1 30 30 CYS HA H 1 4.497 0.020 . 1 . . . A 30 CYS HA . 25959 1 270 . 1 1 30 30 CYS HB2 H 1 2.857 0.020 . 1 . . . A 30 CYS HB2 . 25959 1 271 . 1 1 30 30 CYS HB3 H 1 3.215 0.020 . 1 . . . A 30 CYS HB3 . 25959 1 272 . 1 1 30 30 CYS CA C 13 57.852 0.3 . 1 . . . A 30 CYS CA . 25959 1 273 . 1 1 30 30 CYS CB C 13 38.468 0.3 . 1 . . . A 30 CYS CB . 25959 1 274 . 1 1 31 31 ALA H H 1 8.506 0.020 . 1 . . . A 31 ALA H . 25959 1 275 . 1 1 31 31 ALA HA H 1 4.259 0.020 . 1 . . . A 31 ALA HA . 25959 1 276 . 1 1 31 31 ALA HB1 H 1 1.507 0.020 . 1 . . . A 31 ALA HB1 . 25959 1 277 . 1 1 31 31 ALA HB2 H 1 1.507 0.020 . 1 . . . A 31 ALA HB2 . 25959 1 278 . 1 1 31 31 ALA HB3 H 1 1.507 0.020 . 1 . . . A 31 ALA HB3 . 25959 1 279 . 1 1 31 31 ALA CA C 13 57.288 0.3 . 1 . . . A 31 ALA CA . 25959 1 280 . 1 1 31 31 ALA CB C 13 15.569 0.3 . 1 . . . A 31 ALA CB . 25959 1 281 . 1 1 32 32 PRO HA H 1 4.374 0.020 . 1 . . . A 32 PRO HA . 25959 1 282 . 1 1 32 32 PRO HB2 H 1 1.929 0.020 . 1 . . . A 32 PRO HB2 . 25959 1 283 . 1 1 32 32 PRO HB3 H 1 2.346 0.020 . 1 . . . A 32 PRO HB3 . 25959 1 284 . 1 1 32 32 PRO HG2 H 1 2.232 0.020 . 1 . . . A 32 PRO HG2 . 25959 1 285 . 1 1 32 32 PRO HG3 H 1 2.066 0.020 . 1 . . . A 32 PRO HG3 . 25959 1 286 . 1 1 32 32 PRO HD2 H 1 3.740 0.020 . 1 . . . A 32 PRO HD2 . 25959 1 287 . 1 1 32 32 PRO HD3 H 1 3.693 0.020 . 1 . . . A 32 PRO HD3 . 25959 1 288 . 1 1 32 32 PRO CA C 13 66.018 0.3 . 1 . . . A 32 PRO CA . 25959 1 289 . 1 1 32 32 PRO CB C 13 30.645 0.3 . 1 . . . A 32 PRO CB . 25959 1 290 . 1 1 32 32 PRO CG C 13 28.264 0.3 . 1 . . . A 32 PRO CG . 25959 1 291 . 1 1 32 32 PRO CD C 13 50.347 0.3 . 1 . . . A 32 PRO CD . 25959 1 292 . 1 1 33 33 ALA H H 1 7.427 0.020 . 1 . . . A 33 ALA H . 25959 1 293 . 1 1 33 33 ALA HA H 1 4.241 0.020 . 1 . . . A 33 ALA HA . 25959 1 294 . 1 1 33 33 ALA HB1 H 1 1.558 0.020 . 1 . . . A 33 ALA HB1 . 25959 1 295 . 1 1 33 33 ALA HB2 H 1 1.558 0.020 . 1 . . . A 33 ALA HB2 . 25959 1 296 . 1 1 33 33 ALA HB3 H 1 1.558 0.020 . 1 . . . A 33 ALA HB3 . 25959 1 297 . 1 1 33 33 ALA CA C 13 54.851 0.3 . 1 . . . A 33 ALA CA . 25959 1 298 . 1 1 33 33 ALA CB C 13 18.667 0.3 . 1 . . . A 33 ALA CB . 25959 1 299 . 1 1 34 34 CYS H H 1 8.137 0.020 . 1 . . . A 34 CYS H . 25959 1 300 . 1 1 34 34 CYS HA H 1 4.797 0.020 . 1 . . . A 34 CYS HA . 25959 1 301 . 1 1 34 34 CYS HB2 H 1 2.961 0.020 . 1 . . . A 34 CYS HB2 . 25959 1 302 . 1 1 34 34 CYS HB3 H 1 3.129 0.020 . 1 . . . A 34 CYS HB3 . 25959 1 303 . 1 1 34 34 CYS CB C 13 39.519 0.3 . 1 . . . A 34 CYS CB . 25959 1 304 . 1 1 35 35 LEU H H 1 7.968 0.020 . 1 . . . A 35 LEU H . 25959 1 305 . 1 1 35 35 LEU HA H 1 4.299 0.020 . 1 . . . A 35 LEU HA . 25959 1 306 . 1 1 35 35 LEU HB2 H 1 1.729 0.020 . 2 . . . A 35 LEU HB2 . 25959 1 307 . 1 1 35 35 LEU HB3 H 1 1.911 0.020 . 2 . . . A 35 LEU HB3 . 25959 1 308 . 1 1 35 35 LEU HG H 1 1.850 0.020 . 1 . . . A 35 LEU HG . 25959 1 309 . 1 1 35 35 LEU HD11 H 1 0.825 0.020 . 2 . . . A 35 LEU HD11 . 25959 1 310 . 1 1 35 35 LEU HD12 H 1 0.825 0.020 . 2 . . . A 35 LEU HD12 . 25959 1 311 . 1 1 35 35 LEU HD13 H 1 0.825 0.020 . 2 . . . A 35 LEU HD13 . 25959 1 312 . 1 1 35 35 LEU HD21 H 1 0.909 0.020 . 2 . . . A 35 LEU HD21 . 25959 1 313 . 1 1 35 35 LEU HD22 H 1 0.909 0.020 . 2 . . . A 35 LEU HD22 . 25959 1 314 . 1 1 35 35 LEU HD23 H 1 0.909 0.020 . 2 . . . A 35 LEU HD23 . 25959 1 315 . 1 1 35 35 LEU CA C 13 57.660 0.3 . 1 . . . A 35 LEU CA . 25959 1 316 . 1 1 35 35 LEU CB C 13 42.671 0.3 . 1 . . . A 35 LEU CB . 25959 1 317 . 1 1 35 35 LEU CG C 13 26.964 0.3 . 1 . . . A 35 LEU CG . 25959 1 318 . 1 1 35 35 LEU CD1 C 13 23.971 0.3 . 2 . . . A 35 LEU CD1 . 25959 1 319 . 1 1 35 35 LEU CD2 C 13 24.856 0.3 . 2 . . . A 35 LEU CD2 . 25959 1 320 . 1 1 36 36 THR H H 1 7.771 0.020 . 1 . . . A 36 THR H . 25959 1 321 . 1 1 36 36 THR HA H 1 4.372 0.020 . 1 . . . A 36 THR HA . 25959 1 322 . 1 1 36 36 THR HB H 1 4.416 0.020 . 1 . . . A 36 THR HB . 25959 1 323 . 1 1 36 36 THR HG21 H 1 1.286 0.020 . 1 . . . A 36 THR HG21 . 25959 1 324 . 1 1 36 36 THR HG22 H 1 1.286 0.020 . 1 . . . A 36 THR HG22 . 25959 1 325 . 1 1 36 36 THR HG23 H 1 1.286 0.020 . 1 . . . A 36 THR HG23 . 25959 1 326 . 1 1 36 36 THR CA C 13 62.615 0.3 . 1 . . . A 36 THR CA . 25959 1 327 . 1 1 36 36 THR CB C 13 69.567 0.3 . 1 . . . A 36 THR CB . 25959 1 328 . 1 1 36 36 THR CG2 C 13 21.849 0.3 . 1 . . . A 36 THR CG2 . 25959 1 329 . 1 1 37 37 SER H H 1 7.987 0.020 . 1 . . . A 37 SER H . 25959 1 330 . 1 1 37 37 SER HA H 1 4.535 0.020 . 1 . . . A 37 SER HA . 25959 1 331 . 1 1 37 37 SER HB2 H 1 3.949 0.020 . 2 . . . A 37 SER HB2 . 25959 1 332 . 1 1 37 37 SER HB3 H 1 4.006 0.020 . 2 . . . A 37 SER HB3 . 25959 1 333 . 1 1 37 37 SER CA C 13 58.861 0.3 . 1 . . . A 37 SER CA . 25959 1 334 . 1 1 37 37 SER CB C 13 64.134 0.3 . 1 . . . A 37 SER CB . 25959 1 335 . 1 1 38 38 ARG H H 1 7.854 0.020 . 1 . . . A 38 ARG H . 25959 1 336 . 1 1 38 38 ARG HA H 1 4.211 0.020 . 1 . . . A 38 ARG HA . 25959 1 337 . 1 1 38 38 ARG HB2 H 1 1.733 0.020 . 2 . . . A 38 ARG HB2 . 25959 1 338 . 1 1 38 38 ARG HB3 H 1 1.876 0.020 . 2 . . . A 38 ARG HB3 . 25959 1 339 . 1 1 38 38 ARG HG2 H 1 1.574 0.020 . 1 . . . A 38 ARG HG2 . 25959 1 340 . 1 1 38 38 ARG HG3 H 1 1.574 0.020 . 1 . . . A 38 ARG HG3 . 25959 1 341 . 1 1 38 38 ARG HD2 H 1 3.076 0.020 . 1 . . . A 38 ARG HD2 . 25959 1 342 . 1 1 38 38 ARG HD3 H 1 3.076 0.020 . 1 . . . A 38 ARG HD3 . 25959 1 343 . 1 1 38 38 ARG HE H 1 7.066 0.020 . 1 . . . A 38 ARG HE . 25959 1 344 . 1 1 38 38 ARG CA C 13 57.264 0.3 . 5 . . . A 38 ARG CA . 25959 1 345 . 1 1 38 38 ARG CB C 13 31.332 0.3 . 1 . . . A 38 ARG CB . 25959 1 346 . 1 1 38 38 ARG CG C 13 27.397 0.3 . 1 . . . A 38 ARG CG . 25959 1 347 . 1 1 38 38 ARG CD C 13 43.672 0.3 . 1 . . . A 38 ARG CD . 25959 1 stop_ save_