data_25605 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25605 _Entry.Title ; NMR solution structure of HsAFP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-12 _Entry.Accession_date 2015-05-20 _Entry.Last_release_date 2015-07-20 _Entry.Original_release_date 2015-07-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Peta Harvey . J. . . 25605 2 David Craik . J. . . 25605 3 Kim Vriens . . . . 25605 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' . 25605 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 25605 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25605 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 25605 '15N chemical shifts' 39 25605 '1H chemical shifts' 337 25605 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-24 2015-05-11 update BMRB 'update entry citation' 25605 1 . . 2015-07-20 2015-05-11 original author 'original release' 25605 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25609 'NMR solution structure of RsAFP2' 25605 PDB 2N2Q 'BMRB Entry Tracking System' 25605 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25605 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26248029 _Citation.Full_citation . _Citation.Title ; Synergistic activity of the plant defensins HsAFP1 and caspofungin against Candida albicans biofilms and planktonic cultures ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'PLOS One' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 8 _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 e0132701 _Citation.Page_last e0132701 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kim Vriens . . . . 25605 1 2 Tanne Cools . L. . . 25605 1 3 Peta Harvey . J. . . 25605 1 4 David Craik . J. . . 25605 1 5 Pieter Spincemaille . . . . 25605 1 6 David Cassiman . . . . 25605 1 7 Annabel Braem . . . . 25605 1 8 Jozef Vleugels . . . . 25605 1 9 Peter Nibbering . H. . . 25605 1 10 Jan Drijfhout . Wouter . . 25605 1 11 Barbara Coninck . De . . 25605 1 12 Bruno Cammue . P.A. . . 25605 1 13 Karin Thevissen . . . . 25605 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25605 _Assembly.ID 1 _Assembly.Name HsAFP1 _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 entity 1 $entity A . yes native no no . . . 25605 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 entity 1 CYS 6 6 SG . 1 entity 1 CYS 54 54 SG . . 6 CYS . . . 54 CYS . 25605 1 2 disulfide single . 1 entity 1 CYS 17 17 SG . 1 entity 1 CYS 39 39 SG . . 17 CYS . . . 39 CYS . 25605 1 3 disulfide single . 1 entity 1 CYS 23 23 SG . 1 entity 1 CYS 48 48 SG . . 23 CYS . . . 48 CYS . 25605 1 4 disulfide single . 1 entity 1 CYS 27 27 SG . 1 entity 1 CYS 50 50 SG . . 27 CYS . . . 50 CYS . 25605 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 6 6 HG . 6 . . 25605 1 2 . 1 1 CYS 17 17 HG . 17 . . 25605 1 3 . 1 1 CYS 23 23 HG . 23 . . 25605 1 4 . 1 1 CYS 27 27 HG . 27 . . 25605 1 5 . 1 1 CYS 39 39 HG . 39 . . 25605 1 6 . 1 1 CYS 48 48 HG . 48 . . 25605 1 7 . 1 1 CYS 50 50 HG . 50 . . 25605 1 8 . 1 1 CYS 54 54 HG . 54 . . 25605 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25605 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; DGVKLCDVPSGTWSGHCGSS SKCSQQCKDREHFAYGGACH YQFPSVKCFCKRQC ; _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 54 _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 5958.770 _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 . 25605 1 2 2 GLY . 25605 1 3 3 VAL . 25605 1 4 4 LYS . 25605 1 5 5 LEU . 25605 1 6 6 CYS . 25605 1 7 7 ASP . 25605 1 8 8 VAL . 25605 1 9 9 PRO . 25605 1 10 10 SER . 25605 1 11 11 GLY . 25605 1 12 12 THR . 25605 1 13 13 TRP . 25605 1 14 14 SER . 25605 1 15 15 GLY . 25605 1 16 16 HIS . 25605 1 17 17 CYS . 25605 1 18 18 GLY . 25605 1 19 19 SER . 25605 1 20 20 SER . 25605 1 21 21 SER . 25605 1 22 22 LYS . 25605 1 23 23 CYS . 25605 1 24 24 SER . 25605 1 25 25 GLN . 25605 1 26 26 GLN . 25605 1 27 27 CYS . 25605 1 28 28 LYS . 25605 1 29 29 ASP . 25605 1 30 30 ARG . 25605 1 31 31 GLU . 25605 1 32 32 HIS . 25605 1 33 33 PHE . 25605 1 34 34 ALA . 25605 1 35 35 TYR . 25605 1 36 36 GLY . 25605 1 37 37 GLY . 25605 1 38 38 ALA . 25605 1 39 39 CYS . 25605 1 40 40 HIS . 25605 1 41 41 TYR . 25605 1 42 42 GLN . 25605 1 43 43 PHE . 25605 1 44 44 PRO . 25605 1 45 45 SER . 25605 1 46 46 VAL . 25605 1 47 47 LYS . 25605 1 48 48 CYS . 25605 1 49 49 PHE . 25605 1 50 50 CYS . 25605 1 51 51 LYS . 25605 1 52 52 ARG . 25605 1 53 53 GLN . 25605 1 54 54 CYS . 25605 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 25605 1 . GLY 2 2 25605 1 . VAL 3 3 25605 1 . LYS 4 4 25605 1 . LEU 5 5 25605 1 . CYS 6 6 25605 1 . ASP 7 7 25605 1 . VAL 8 8 25605 1 . PRO 9 9 25605 1 . SER 10 10 25605 1 . GLY 11 11 25605 1 . THR 12 12 25605 1 . TRP 13 13 25605 1 . SER 14 14 25605 1 . GLY 15 15 25605 1 . HIS 16 16 25605 1 . CYS 17 17 25605 1 . GLY 18 18 25605 1 . SER 19 19 25605 1 . SER 20 20 25605 1 . SER 21 21 25605 1 . LYS 22 22 25605 1 . CYS 23 23 25605 1 . SER 24 24 25605 1 . GLN 25 25 25605 1 . GLN 26 26 25605 1 . CYS 27 27 25605 1 . LYS 28 28 25605 1 . ASP 29 29 25605 1 . ARG 30 30 25605 1 . GLU 31 31 25605 1 . HIS 32 32 25605 1 . PHE 33 33 25605 1 . ALA 34 34 25605 1 . TYR 35 35 25605 1 . GLY 36 36 25605 1 . GLY 37 37 25605 1 . ALA 38 38 25605 1 . CYS 39 39 25605 1 . HIS 40 40 25605 1 . TYR 41 41 25605 1 . GLN 42 42 25605 1 . PHE 43 43 25605 1 . PRO 44 44 25605 1 . SER 45 45 25605 1 . VAL 46 46 25605 1 . LYS 47 47 25605 1 . CYS 48 48 25605 1 . PHE 49 49 25605 1 . CYS 50 50 25605 1 . LYS 51 51 25605 1 . ARG 52 52 25605 1 . GLN 53 53 25605 1 . CYS 54 54 25605 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 25605 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 43368 organism . 'Heuchera sanguinea' coralbells . . Eukaryota Viridiplantae Heuchera sanguinea . . . . . . . . . . . . . 25605 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 25605 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Pichia pastoris' . . 4922 Pichia pastoris . . . . . . pPICZaA . . . 25605 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25605 _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 entity 'natural abundance' . . 1 $entity . protein 1 . . mM . . . . 25605 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25605 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25605 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25605 _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 entity 'natural abundance' . . 1 $entity . protein 1 . . mM . . . . 25605 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25605 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 25605 _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 pH 4 0.1 pH 25605 1 pressure 1 . atm 25605 1 temperature 298 . K 25605 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25605 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25605 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25605 1 processing 25605 1 stop_ save_ save_CCPNmr _Software.Sf_category software _Software.Sf_framecode CCPNmr _Software.Entry_ID 25605 _Software.ID 2 _Software.Name CCPNmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25605 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25605 2 'peak picking' 25605 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25605 _Software.ID 3 _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' . . 25605 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25605 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25605 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25605 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25605 4 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 25605 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25605 _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 Bruker Avance . 600 . . . 25605 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 25605 _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_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25605 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25605 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25605 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25605 1 5 '2D E-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25605 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 25605 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25605 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25605 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25605 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 25605 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.010 _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' 1 $sample_1 isotropic 25605 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25605 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25605 1 4 '2D 1H-13C HSQC' 2 $sample_2 isotropic 25605 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 2 2 GLY H H 1 8.644 0.002 . 1 . . . A 2 GLY H . 25605 1 2 . 1 1 2 2 GLY HA2 H 1 4.007 0.011 . 2 . . . A 2 GLY HA2 . 25605 1 3 . 1 1 2 2 GLY HA3 H 1 4.026 0.008 . 2 . . . A 2 GLY HA3 . 25605 1 4 . 1 1 2 2 GLY CA C 13 44.988 0.073 . 1 . . . A 2 GLY CA . 25605 1 5 . 1 1 2 2 GLY N N 15 109.098 0.010 . 1 . . . A 2 GLY N . 25605 1 6 . 1 1 3 3 VAL H H 1 8.031 0.002 . 1 . . . A 3 VAL H . 25605 1 7 . 1 1 3 3 VAL HA H 1 4.048 0.004 . 1 . . . A 3 VAL HA . 25605 1 8 . 1 1 3 3 VAL HB H 1 1.909 0.010 . 1 . . . A 3 VAL HB . 25605 1 9 . 1 1 3 3 VAL HG11 H 1 0.825 0.008 . 1 . . . A 3 VAL HG11 . 25605 1 10 . 1 1 3 3 VAL HG12 H 1 0.825 0.008 . 1 . . . A 3 VAL HG12 . 25605 1 11 . 1 1 3 3 VAL HG13 H 1 0.825 0.008 . 1 . . . A 3 VAL HG13 . 25605 1 12 . 1 1 3 3 VAL HG21 H 1 0.738 0.004 . 1 . . . A 3 VAL HG21 . 25605 1 13 . 1 1 3 3 VAL HG22 H 1 0.738 0.004 . 1 . . . A 3 VAL HG22 . 25605 1 14 . 1 1 3 3 VAL HG23 H 1 0.738 0.004 . 1 . . . A 3 VAL HG23 . 25605 1 15 . 1 1 3 3 VAL CA C 13 61.915 0.050 . 1 . . . A 3 VAL CA . 25605 1 16 . 1 1 3 3 VAL CG1 C 13 20.959 0.050 . 1 . . . A 3 VAL CG1 . 25605 1 17 . 1 1 3 3 VAL CG2 C 13 20.623 0.050 . 1 . . . A 3 VAL CG2 . 25605 1 18 . 1 1 3 3 VAL N N 15 119.869 0.010 . 1 . . . A 3 VAL N . 25605 1 19 . 1 1 4 4 LYS H H 1 8.548 0.003 . 1 . . . A 4 LYS H . 25605 1 20 . 1 1 4 4 LYS HA H 1 4.273 0.002 . 1 . . . A 4 LYS HA . 25605 1 21 . 1 1 4 4 LYS HB2 H 1 1.795 0.003 . 1 . . . A 4 LYS HB2 . 25605 1 22 . 1 1 4 4 LYS HB3 H 1 1.795 0.003 . 1 . . . A 4 LYS HB3 . 25605 1 23 . 1 1 4 4 LYS HG2 H 1 1.351 0.004 . 2 . . . A 4 LYS HG2 . 25605 1 24 . 1 1 4 4 LYS HG3 H 1 1.357 0.010 . 2 . . . A 4 LYS HG3 . 25605 1 25 . 1 1 4 4 LYS HD2 H 1 1.654 0.003 . 1 . . . A 4 LYS HD2 . 25605 1 26 . 1 1 4 4 LYS HD3 H 1 1.654 0.003 . 1 . . . A 4 LYS HD3 . 25605 1 27 . 1 1 4 4 LYS HE2 H 1 2.957 0.006 . 2 . . . A 4 LYS HE2 . 25605 1 28 . 1 1 4 4 LYS HE3 H 1 2.958 0.005 . 2 . . . A 4 LYS HE3 . 25605 1 29 . 1 1 4 4 LYS HZ1 H 1 7.487 0.001 . 1 . . . A 4 LYS HZ1 . 25605 1 30 . 1 1 4 4 LYS HZ2 H 1 7.487 0.001 . 1 . . . A 4 LYS HZ2 . 25605 1 31 . 1 1 4 4 LYS HZ3 H 1 7.487 0.001 . 1 . . . A 4 LYS HZ3 . 25605 1 32 . 1 1 4 4 LYS CA C 13 56.197 0.050 . 1 . . . A 4 LYS CA . 25605 1 33 . 1 1 4 4 LYS CB C 13 30.638 0.050 . 1 . . . A 4 LYS CB . 25605 1 34 . 1 1 4 4 LYS CG C 13 25.084 0.050 . 1 . . . A 4 LYS CG . 25605 1 35 . 1 1 4 4 LYS CD C 13 29.065 0.050 . 1 . . . A 4 LYS CD . 25605 1 36 . 1 1 4 4 LYS CE C 13 41.972 0.050 . 1 . . . A 4 LYS CE . 25605 1 37 . 1 1 5 5 LEU H H 1 8.198 0.005 . 1 . . . A 5 LEU H . 25605 1 38 . 1 1 5 5 LEU HA H 1 4.983 0.008 . 1 . . . A 5 LEU HA . 25605 1 39 . 1 1 5 5 LEU HB2 H 1 1.575 0.002 . 1 . . . A 5 LEU HB2 . 25605 1 40 . 1 1 5 5 LEU HB3 H 1 0.898 0.001 . 1 . . . A 5 LEU HB3 . 25605 1 41 . 1 1 5 5 LEU HG H 1 1.289 0.006 . 1 . . . A 5 LEU HG . 25605 1 42 . 1 1 5 5 LEU HD11 H 1 0.583 0.003 . 1 . . . A 5 LEU HD11 . 25605 1 43 . 1 1 5 5 LEU HD12 H 1 0.583 0.003 . 1 . . . A 5 LEU HD12 . 25605 1 44 . 1 1 5 5 LEU HD13 H 1 0.583 0.003 . 1 . . . A 5 LEU HD13 . 25605 1 45 . 1 1 5 5 LEU HD21 H 1 0.000 0.003 . 1 . . . A 5 LEU HD21 . 25605 1 46 . 1 1 5 5 LEU HD22 H 1 0.000 0.003 . 1 . . . A 5 LEU HD22 . 25605 1 47 . 1 1 5 5 LEU HD23 H 1 0.000 0.003 . 1 . . . A 5 LEU HD23 . 25605 1 48 . 1 1 5 5 LEU CA C 13 53.265 0.050 . 1 . . . A 5 LEU CA . 25605 1 49 . 1 1 5 5 LEU CB C 13 44.504 0.004 . 1 . . . A 5 LEU CB . 25605 1 50 . 1 1 5 5 LEU CG C 13 26.249 0.050 . 1 . . . A 5 LEU CG . 25605 1 51 . 1 1 5 5 LEU CD1 C 13 25.475 0.050 . 1 . . . A 5 LEU CD1 . 25605 1 52 . 1 1 5 5 LEU CD2 C 13 22.415 0.050 . 1 . . . A 5 LEU CD2 . 25605 1 53 . 1 1 5 5 LEU N N 15 123.800 0.010 . 1 . . . A 5 LEU N . 25605 1 54 . 1 1 6 6 CYS H H 1 9.409 0.001 . 1 . . . A 6 CYS H . 25605 1 55 . 1 1 6 6 CYS HA H 1 4.907 0.004 . 1 . . . A 6 CYS HA . 25605 1 56 . 1 1 6 6 CYS HB2 H 1 2.747 0.004 . 1 . . . A 6 CYS HB2 . 25605 1 57 . 1 1 6 6 CYS HB3 H 1 2.833 0.002 . 1 . . . A 6 CYS HB3 . 25605 1 58 . 1 1 6 6 CYS CA C 13 58.402 0.050 . 1 . . . A 6 CYS CA . 25605 1 59 . 1 1 6 6 CYS N N 15 121.818 0.010 . 1 . . . A 6 CYS N . 25605 1 60 . 1 1 7 7 ASP H H 1 8.504 0.003 . 1 . . . A 7 ASP H . 25605 1 61 . 1 1 7 7 ASP HA H 1 5.290 0.005 . 1 . . . A 7 ASP HA . 25605 1 62 . 1 1 7 7 ASP HB2 H 1 2.400 0.012 . 1 . . . A 7 ASP HB2 . 25605 1 63 . 1 1 7 7 ASP HB3 H 1 2.188 0.005 . 1 . . . A 7 ASP HB3 . 25605 1 64 . 1 1 7 7 ASP CA C 13 54.035 0.050 . 1 . . . A 7 ASP CA . 25605 1 65 . 1 1 7 7 ASP CB C 13 42.047 0.010 . 1 . . . A 7 ASP CB . 25605 1 66 . 1 1 7 7 ASP N N 15 128.015 0.010 . 1 . . . A 7 ASP N . 25605 1 67 . 1 1 8 8 VAL H H 1 9.341 0.002 . 1 . . . A 8 VAL H . 25605 1 68 . 1 1 8 8 VAL HA H 1 4.777 0.011 . 1 . . . A 8 VAL HA . 25605 1 69 . 1 1 8 8 VAL HB H 1 1.877 0.005 . 1 . . . A 8 VAL HB . 25605 1 70 . 1 1 8 8 VAL HG11 H 1 0.820 0.004 . 1 . . . A 8 VAL HG11 . 25605 1 71 . 1 1 8 8 VAL HG12 H 1 0.820 0.004 . 1 . . . A 8 VAL HG12 . 25605 1 72 . 1 1 8 8 VAL HG13 H 1 0.820 0.004 . 1 . . . A 8 VAL HG13 . 25605 1 73 . 1 1 8 8 VAL HG21 H 1 0.720 0.009 . 1 . . . A 8 VAL HG21 . 25605 1 74 . 1 1 8 8 VAL HG22 H 1 0.720 0.009 . 1 . . . A 8 VAL HG22 . 25605 1 75 . 1 1 8 8 VAL HG23 H 1 0.720 0.009 . 1 . . . A 8 VAL HG23 . 25605 1 76 . 1 1 8 8 VAL CB C 13 30.752 0.050 . 1 . . . A 8 VAL CB . 25605 1 77 . 1 1 8 8 VAL CG1 C 13 20.396 0.050 . 1 . . . A 8 VAL CG1 . 25605 1 78 . 1 1 8 8 VAL CG2 C 13 19.868 0.050 . 1 . . . A 8 VAL CG2 . 25605 1 79 . 1 1 8 8 VAL N N 15 121.916 0.010 . 1 . . . A 8 VAL N . 25605 1 80 . 1 1 9 9 PRO HA H 1 3.739 0.007 . 1 . . . A 9 PRO HA . 25605 1 81 . 1 1 9 9 PRO HB2 H 1 1.946 0.002 . 2 . . . A 9 PRO HB2 . 25605 1 82 . 1 1 9 9 PRO HB3 H 1 1.744 0.006 . 2 . . . A 9 PRO HB3 . 25605 1 83 . 1 1 9 9 PRO HG2 H 1 1.894 0.005 . 2 . . . A 9 PRO HG2 . 25605 1 84 . 1 1 9 9 PRO HG3 H 1 2.117 0.001 . 2 . . . A 9 PRO HG3 . 25605 1 85 . 1 1 9 9 PRO HD2 H 1 3.725 0.006 . 2 . . . A 9 PRO HD2 . 25605 1 86 . 1 1 9 9 PRO HD3 H 1 3.866 0.005 . 2 . . . A 9 PRO HD3 . 25605 1 87 . 1 1 9 9 PRO CA C 13 63.759 0.050 . 1 . . . A 9 PRO CA . 25605 1 88 . 1 1 9 9 PRO CB C 13 31.589 0.065 . 1 . . . A 9 PRO CB . 25605 1 89 . 1 1 9 9 PRO CG C 13 27.912 0.021 . 1 . . . A 9 PRO CG . 25605 1 90 . 1 1 9 9 PRO CD C 13 50.651 0.013 . 1 . . . A 9 PRO CD . 25605 1 91 . 1 1 10 10 SER H H 1 7.948 0.002 . 1 . . . A 10 SER H . 25605 1 92 . 1 1 10 10 SER HA H 1 4.528 0.004 . 1 . . . A 10 SER HA . 25605 1 93 . 1 1 10 10 SER HB2 H 1 3.526 0.002 . 2 . . . A 10 SER HB2 . 25605 1 94 . 1 1 10 10 SER HB3 H 1 3.926 0.001 . 2 . . . A 10 SER HB3 . 25605 1 95 . 1 1 10 10 SER CA C 13 58.298 0.050 . 1 . . . A 10 SER CA . 25605 1 96 . 1 1 10 10 SER CB C 13 63.746 0.050 . 1 . . . A 10 SER CB . 25605 1 97 . 1 1 10 10 SER N N 15 116.537 0.010 . 1 . . . A 10 SER N . 25605 1 98 . 1 1 11 11 GLY H H 1 10.294 0.003 . 1 . . . A 11 GLY H . 25605 1 99 . 1 1 11 11 GLY HA2 H 1 3.868 0.001 . 2 . . . A 11 GLY HA2 . 25605 1 100 . 1 1 11 11 GLY HA3 H 1 4.290 0.003 . 2 . . . A 11 GLY HA3 . 25605 1 101 . 1 1 11 11 GLY CA C 13 45.168 0.005 . 1 . . . A 11 GLY CA . 25605 1 102 . 1 1 12 12 THR H H 1 8.184 0.001 . 1 . . . A 12 THR H . 25605 1 103 . 1 1 12 12 THR HA H 1 4.490 0.006 . 1 . . . A 12 THR HA . 25605 1 104 . 1 1 12 12 THR HB H 1 4.119 0.005 . 1 . . . A 12 THR HB . 25605 1 105 . 1 1 12 12 THR HG21 H 1 1.069 0.002 . 1 . . . A 12 THR HG21 . 25605 1 106 . 1 1 12 12 THR HG22 H 1 1.069 0.002 . 1 . . . A 12 THR HG22 . 25605 1 107 . 1 1 12 12 THR HG23 H 1 1.069 0.002 . 1 . . . A 12 THR HG23 . 25605 1 108 . 1 1 12 12 THR CA C 13 62.040 0.050 . 1 . . . A 12 THR CA . 25605 1 109 . 1 1 12 12 THR CB C 13 69.828 0.050 . 1 . . . A 12 THR CB . 25605 1 110 . 1 1 12 12 THR CG2 C 13 21.623 0.050 . 1 . . . A 12 THR CG2 . 25605 1 111 . 1 1 12 12 THR N N 15 119.855 0.010 . 1 . . . A 12 THR N . 25605 1 112 . 1 1 13 13 TRP H H 1 8.069 0.003 . 1 . . . A 13 TRP H . 25605 1 113 . 1 1 13 13 TRP HA H 1 4.168 0.004 . 1 . . . A 13 TRP HA . 25605 1 114 . 1 1 13 13 TRP HB2 H 1 3.165 0.004 . 1 . . . A 13 TRP HB2 . 25605 1 115 . 1 1 13 13 TRP HB3 H 1 3.082 0.005 . 1 . . . A 13 TRP HB3 . 25605 1 116 . 1 1 13 13 TRP HD1 H 1 7.049 0.004 . 1 . . . A 13 TRP HD1 . 25605 1 117 . 1 1 13 13 TRP HE1 H 1 8.749 0.001 . 1 . . . A 13 TRP HE1 . 25605 1 118 . 1 1 13 13 TRP HE3 H 1 7.387 0.005 . 1 . . . A 13 TRP HE3 . 25605 1 119 . 1 1 13 13 TRP HZ2 H 1 7.768 0.009 . 1 . . . A 13 TRP HZ2 . 25605 1 120 . 1 1 13 13 TRP HZ3 H 1 6.852 0.004 . 1 . . . A 13 TRP HZ3 . 25605 1 121 . 1 1 13 13 TRP HH2 H 1 7.169 0.002 . 1 . . . A 13 TRP HH2 . 25605 1 122 . 1 1 13 13 TRP CA C 13 60.197 0.050 . 1 . . . A 13 TRP CA . 25605 1 123 . 1 1 13 13 TRP CB C 13 28.530 0.065 . 1 . . . A 13 TRP CB . 25605 1 124 . 1 1 13 13 TRP CD1 C 13 128.435 0.050 . 1 . . . A 13 TRP CD1 . 25605 1 125 . 1 1 13 13 TRP CE3 C 13 120.452 0.050 . 1 . . . A 13 TRP CE3 . 25605 1 126 . 1 1 13 13 TRP CZ2 C 13 114.414 0.050 . 1 . . . A 13 TRP CZ2 . 25605 1 127 . 1 1 13 13 TRP CZ3 C 13 121.173 0.050 . 1 . . . A 13 TRP CZ3 . 25605 1 128 . 1 1 13 13 TRP CH2 C 13 123.989 0.050 . 1 . . . A 13 TRP CH2 . 25605 1 129 . 1 1 13 13 TRP N N 15 125.473 0.010 . 1 . . . A 13 TRP N . 25605 1 130 . 1 1 14 14 SER H H 1 7.441 0.004 . 1 . . . A 14 SER H . 25605 1 131 . 1 1 14 14 SER HA H 1 4.575 0.003 . 1 . . . A 14 SER HA . 25605 1 132 . 1 1 14 14 SER HB2 H 1 3.548 0.008 . 2 . . . A 14 SER HB2 . 25605 1 133 . 1 1 14 14 SER HB3 H 1 3.569 0.011 . 2 . . . A 14 SER HB3 . 25605 1 134 . 1 1 14 14 SER CB C 13 64.433 0.050 . 1 . . . A 14 SER CB . 25605 1 135 . 1 1 14 14 SER N N 15 122.343 0.010 . 1 . . . A 14 SER N . 25605 1 136 . 1 1 15 15 GLY H H 1 8.331 0.005 . 1 . . . A 15 GLY H . 25605 1 137 . 1 1 15 15 GLY HA2 H 1 3.879 0.005 . 2 . . . A 15 GLY HA2 . 25605 1 138 . 1 1 15 15 GLY HA3 H 1 4.068 0.003 . 2 . . . A 15 GLY HA3 . 25605 1 139 . 1 1 15 15 GLY CA C 13 44.122 0.056 . 1 . . . A 15 GLY CA . 25605 1 140 . 1 1 15 15 GLY N N 15 110.941 0.010 . 1 . . . A 15 GLY N . 25605 1 141 . 1 1 16 16 HIS H H 1 8.824 0.003 . 1 . . . A 16 HIS H . 25605 1 142 . 1 1 16 16 HIS HA H 1 4.527 0.004 . 1 . . . A 16 HIS HA . 25605 1 143 . 1 1 16 16 HIS HB2 H 1 3.228 0.002 . 2 . . . A 16 HIS HB2 . 25605 1 144 . 1 1 16 16 HIS HB3 H 1 3.325 0.003 . 2 . . . A 16 HIS HB3 . 25605 1 145 . 1 1 16 16 HIS HD2 H 1 7.327 0.007 . 1 . . . A 16 HIS HD2 . 25605 1 146 . 1 1 16 16 HIS HE1 H 1 8.665 0.001 . 1 . . . A 16 HIS HE1 . 25605 1 147 . 1 1 16 16 HIS CD2 C 13 119.923 0.050 . 1 . . . A 16 HIS CD2 . 25605 1 148 . 1 1 16 16 HIS CE1 C 13 136.655 0.050 . 1 . . . A 16 HIS CE1 . 25605 1 149 . 1 1 16 16 HIS N N 15 118.837 0.010 . 1 . . . A 16 HIS N . 25605 1 150 . 1 1 17 17 CYS H H 1 8.287 0.006 . 1 . . . A 17 CYS H . 25605 1 151 . 1 1 17 17 CYS HA H 1 4.736 0.006 . 1 . . . A 17 CYS HA . 25605 1 152 . 1 1 17 17 CYS HB2 H 1 1.869 0.005 . 1 . . . A 17 CYS HB2 . 25605 1 153 . 1 1 17 17 CYS HB3 H 1 2.906 0.006 . 1 . . . A 17 CYS HB3 . 25605 1 154 . 1 1 17 17 CYS CA C 13 55.028 0.050 . 1 . . . A 17 CYS CA . 25605 1 155 . 1 1 17 17 CYS N N 15 128.452 0.010 . 1 . . . A 17 CYS N . 25605 1 156 . 1 1 18 18 GLY H H 1 8.502 0.005 . 1 . . . A 18 GLY H . 25605 1 157 . 1 1 18 18 GLY HA2 H 1 3.846 0.003 . 2 . . . A 18 GLY HA2 . 25605 1 158 . 1 1 18 18 GLY HA3 H 1 4.261 0.003 . 2 . . . A 18 GLY HA3 . 25605 1 159 . 1 1 18 18 GLY CA C 13 45.098 0.064 . 1 . . . A 18 GLY CA . 25605 1 160 . 1 1 18 18 GLY N N 15 114.186 0.010 . 1 . . . A 18 GLY N . 25605 1 161 . 1 1 19 19 SER H H 1 7.228 0.005 . 1 . . . A 19 SER H . 25605 1 162 . 1 1 19 19 SER HA H 1 4.830 0.010 . 1 . . . A 19 SER HA . 25605 1 163 . 1 1 19 19 SER HB2 H 1 3.776 0.004 . 1 . . . A 19 SER HB2 . 25605 1 164 . 1 1 19 19 SER HB3 H 1 4.041 0.004 . 1 . . . A 19 SER HB3 . 25605 1 165 . 1 1 19 19 SER CB C 13 63.432 0.100 . 1 . . . A 19 SER CB . 25605 1 166 . 1 1 19 19 SER N N 15 112.984 0.010 . 1 . . . A 19 SER N . 25605 1 167 . 1 1 20 20 SER H H 1 9.478 0.001 . 1 . . . A 20 SER H . 25605 1 168 . 1 1 20 20 SER HA H 1 4.207 0.006 . 1 . . . A 20 SER HA . 25605 1 169 . 1 1 20 20 SER HB2 H 1 4.046 0.006 . 1 . . . A 20 SER HB2 . 25605 1 170 . 1 1 20 20 SER HB3 H 1 4.046 0.006 . 1 . . . A 20 SER HB3 . 25605 1 171 . 1 1 20 20 SER CA C 13 59.683 0.050 . 1 . . . A 20 SER CA . 25605 1 172 . 1 1 20 20 SER CB C 13 62.922 0.050 . 1 . . . A 20 SER CB . 25605 1 173 . 1 1 20 20 SER N N 15 129.026 0.010 . 1 . . . A 20 SER N . 25605 1 174 . 1 1 21 21 SER H H 1 8.524 0.003 . 1 . . . A 21 SER H . 25605 1 175 . 1 1 21 21 SER HA H 1 4.273 0.007 . 1 . . . A 21 SER HA . 25605 1 176 . 1 1 21 21 SER HB2 H 1 3.873 0.007 . 1 . . . A 21 SER HB2 . 25605 1 177 . 1 1 21 21 SER HB3 H 1 3.873 0.007 . 1 . . . A 21 SER HB3 . 25605 1 178 . 1 1 21 21 SER CA C 13 59.245 0.050 . 1 . . . A 21 SER CA . 25605 1 179 . 1 1 21 21 SER CB C 13 63.806 0.050 . 1 . . . A 21 SER CB . 25605 1 180 . 1 1 22 22 LYS H H 1 7.911 0.002 . 1 . . . A 22 LYS H . 25605 1 181 . 1 1 22 22 LYS HA H 1 4.256 0.008 . 1 . . . A 22 LYS HA . 25605 1 182 . 1 1 22 22 LYS HB2 H 1 2.077 0.003 . 2 . . . A 22 LYS HB2 . 25605 1 183 . 1 1 22 22 LYS HB3 H 1 2.193 0.002 . 2 . . . A 22 LYS HB3 . 25605 1 184 . 1 1 22 22 LYS HG2 H 1 1.617 0.003 . 2 . . . A 22 LYS HG2 . 25605 1 185 . 1 1 22 22 LYS HG3 H 1 1.719 0.003 . 2 . . . A 22 LYS HG3 . 25605 1 186 . 1 1 22 22 LYS HD2 H 1 1.843 0.003 . 2 . . . A 22 LYS HD2 . 25605 1 187 . 1 1 22 22 LYS HD3 H 1 1.846 0.003 . 2 . . . A 22 LYS HD3 . 25605 1 188 . 1 1 22 22 LYS HE2 H 1 3.038 0.003 . 1 . . . A 22 LYS HE2 . 25605 1 189 . 1 1 22 22 LYS HE3 H 1 3.038 0.003 . 1 . . . A 22 LYS HE3 . 25605 1 190 . 1 1 22 22 LYS HZ1 H 1 7.597 0.005 . 1 . . . A 22 LYS HZ1 . 25605 1 191 . 1 1 22 22 LYS HZ2 H 1 7.597 0.005 . 1 . . . A 22 LYS HZ2 . 25605 1 192 . 1 1 22 22 LYS HZ3 H 1 7.597 0.005 . 1 . . . A 22 LYS HZ3 . 25605 1 193 . 1 1 22 22 LYS CA C 13 56.886 0.050 . 1 . . . A 22 LYS CA . 25605 1 194 . 1 1 22 22 LYS N N 15 124.019 0.010 . 1 . . . A 22 LYS N . 25605 1 195 . 1 1 23 23 CYS H H 1 7.600 0.004 . 1 . . . A 23 CYS H . 25605 1 196 . 1 1 23 23 CYS HA H 1 4.234 0.011 . 1 . . . A 23 CYS HA . 25605 1 197 . 1 1 23 23 CYS HB2 H 1 2.324 0.003 . 1 . . . A 23 CYS HB2 . 25605 1 198 . 1 1 23 23 CYS HB3 H 1 2.324 0.003 . 1 . . . A 23 CYS HB3 . 25605 1 199 . 1 1 23 23 CYS CA C 13 61.269 0.050 . 1 . . . A 23 CYS CA . 25605 1 200 . 1 1 23 23 CYS N N 15 119.457 0.010 . 1 . . . A 23 CYS N . 25605 1 201 . 1 1 24 24 SER H H 1 8.528 0.003 . 1 . . . A 24 SER H . 25605 1 202 . 1 1 24 24 SER HA H 1 4.284 0.007 . 1 . . . A 24 SER HA . 25605 1 203 . 1 1 24 24 SER HB2 H 1 3.677 0.003 . 2 . . . A 24 SER HB2 . 25605 1 204 . 1 1 24 24 SER HB3 H 1 4.152 0.005 . 2 . . . A 24 SER HB3 . 25605 1 205 . 1 1 25 25 GLN H H 1 8.063 0.005 . 1 . . . A 25 GLN H . 25605 1 206 . 1 1 25 25 GLN HA H 1 3.995 0.002 . 1 . . . A 25 GLN HA . 25605 1 207 . 1 1 25 25 GLN HB2 H 1 2.255 0.006 . 1 . . . A 25 GLN HB2 . 25605 1 208 . 1 1 25 25 GLN HB3 H 1 2.255 0.006 . 1 . . . A 25 GLN HB3 . 25605 1 209 . 1 1 25 25 GLN HG2 H 1 2.452 0.003 . 2 . . . A 25 GLN HG2 . 25605 1 210 . 1 1 25 25 GLN HG3 H 1 2.573 0.005 . 2 . . . A 25 GLN HG3 . 25605 1 211 . 1 1 25 25 GLN HE21 H 1 6.906 0.002 . 2 . . . A 25 GLN HE21 . 25605 1 212 . 1 1 25 25 GLN HE22 H 1 7.676 0.005 . 2 . . . A 25 GLN HE22 . 25605 1 213 . 1 1 25 25 GLN CA C 13 55.020 0.050 . 1 . . . A 25 GLN CA . 25605 1 214 . 1 1 25 25 GLN CB C 13 28.399 0.050 . 1 . . . A 25 GLN CB . 25605 1 215 . 1 1 25 25 GLN CG C 13 33.484 0.008 . 1 . . . A 25 GLN CG . 25605 1 216 . 1 1 25 25 GLN N N 15 117.248 0.010 . 1 . . . A 25 GLN N . 25605 1 217 . 1 1 25 25 GLN NE2 N 15 112.827 0.010 . 1 . . . A 25 GLN NE2 . 25605 1 218 . 1 1 26 26 GLN H H 1 8.248 0.003 . 1 . . . A 26 GLN H . 25605 1 219 . 1 1 26 26 GLN HA H 1 4.176 0.002 . 1 . . . A 26 GLN HA . 25605 1 220 . 1 1 26 26 GLN HB2 H 1 2.538 0.006 . 1 . . . A 26 GLN HB2 . 25605 1 221 . 1 1 26 26 GLN HB3 H 1 2.402 0.010 . 1 . . . A 26 GLN HB3 . 25605 1 222 . 1 1 26 26 GLN HG2 H 1 2.452 0.002 . 2 . . . A 26 GLN HG2 . 25605 1 223 . 1 1 26 26 GLN HG3 H 1 2.531 0.007 . 2 . . . A 26 GLN HG3 . 25605 1 224 . 1 1 26 26 GLN HE21 H 1 7.870 0.002 . 1 . . . A 26 GLN HE21 . 25605 1 225 . 1 1 26 26 GLN HE22 H 1 6.646 0.003 . 1 . . . A 26 GLN HE22 . 25605 1 226 . 1 1 26 26 GLN CB C 13 27.792 0.003 . 1 . . . A 26 GLN CB . 25605 1 227 . 1 1 27 27 CYS H H 1 8.797 0.001 . 1 . . . A 27 CYS H . 25605 1 228 . 1 1 27 27 CYS HA H 1 4.335 0.004 . 1 . . . A 27 CYS HA . 25605 1 229 . 1 1 27 27 CYS HB2 H 1 3.125 0.002 . 2 . . . A 27 CYS HB2 . 25605 1 230 . 1 1 27 27 CYS HB3 H 1 3.131 0.009 . 2 . . . A 27 CYS HB3 . 25605 1 231 . 1 1 27 27 CYS N N 15 119.429 0.010 . 1 . . . A 27 CYS N . 25605 1 232 . 1 1 28 28 LYS H H 1 8.329 0.010 . 1 . . . A 28 LYS H . 25605 1 233 . 1 1 28 28 LYS HA H 1 4.355 0.003 . 1 . . . A 28 LYS HA . 25605 1 234 . 1 1 28 28 LYS HB2 H 1 1.819 0.003 . 1 . . . A 28 LYS HB2 . 25605 1 235 . 1 1 28 28 LYS HB3 H 1 1.819 0.003 . 1 . . . A 28 LYS HB3 . 25605 1 236 . 1 1 28 28 LYS HG2 H 1 1.481 0.004 . 1 . . . A 28 LYS HG2 . 25605 1 237 . 1 1 28 28 LYS HG3 H 1 1.481 0.004 . 1 . . . A 28 LYS HG3 . 25605 1 238 . 1 1 28 28 LYS HD2 H 1 1.631 0.002 . 1 . . . A 28 LYS HD2 . 25605 1 239 . 1 1 28 28 LYS HD3 H 1 1.631 0.002 . 1 . . . A 28 LYS HD3 . 25605 1 240 . 1 1 28 28 LYS HE2 H 1 2.919 0.003 . 1 . . . A 28 LYS HE2 . 25605 1 241 . 1 1 28 28 LYS HE3 H 1 2.919 0.003 . 1 . . . A 28 LYS HE3 . 25605 1 242 . 1 1 28 28 LYS HZ1 H 1 7.543 0.005 . 1 . . . A 28 LYS HZ1 . 25605 1 243 . 1 1 28 28 LYS HZ2 H 1 7.543 0.005 . 1 . . . A 28 LYS HZ2 . 25605 1 244 . 1 1 28 28 LYS HZ3 H 1 7.543 0.005 . 1 . . . A 28 LYS HZ3 . 25605 1 245 . 1 1 28 28 LYS N N 15 115.684 0.010 . 1 . . . A 28 LYS N . 25605 1 246 . 1 1 29 29 ASP H H 1 9.021 0.003 . 1 . . . A 29 ASP H . 25605 1 247 . 1 1 29 29 ASP HA H 1 4.492 0.004 . 1 . . . A 29 ASP HA . 25605 1 248 . 1 1 29 29 ASP HB2 H 1 2.837 0.002 . 2 . . . A 29 ASP HB2 . 25605 1 249 . 1 1 29 29 ASP HB3 H 1 2.901 0.008 . 2 . . . A 29 ASP HB3 . 25605 1 250 . 1 1 29 29 ASP N N 15 117.769 0.010 . 1 . . . A 29 ASP N . 25605 1 251 . 1 1 30 30 ARG H H 1 8.340 0.003 . 1 . . . A 30 ARG H . 25605 1 252 . 1 1 30 30 ARG HA H 1 4.490 0.004 . 1 . . . A 30 ARG HA . 25605 1 253 . 1 1 30 30 ARG HB2 H 1 2.035 0.008 . 1 . . . A 30 ARG HB2 . 25605 1 254 . 1 1 30 30 ARG HB3 H 1 2.035 0.008 . 1 . . . A 30 ARG HB3 . 25605 1 255 . 1 1 30 30 ARG HG2 H 1 1.666 0.008 . 2 . . . A 30 ARG HG2 . 25605 1 256 . 1 1 30 30 ARG HG3 H 1 1.765 0.003 . 2 . . . A 30 ARG HG3 . 25605 1 257 . 1 1 30 30 ARG HD2 H 1 3.193 0.002 . 1 . . . A 30 ARG HD2 . 25605 1 258 . 1 1 30 30 ARG HD3 H 1 3.193 0.002 . 1 . . . A 30 ARG HD3 . 25605 1 259 . 1 1 30 30 ARG HE H 1 7.364 0.001 . 1 . . . A 30 ARG HE . 25605 1 260 . 1 1 31 31 GLU H H 1 6.895 0.004 . 1 . . . A 31 GLU H . 25605 1 261 . 1 1 31 31 GLU HA H 1 4.389 0.003 . 1 . . . A 31 GLU HA . 25605 1 262 . 1 1 31 31 GLU HB2 H 1 2.232 0.002 . 2 . . . A 31 GLU HB2 . 25605 1 263 . 1 1 31 31 GLU HB3 H 1 2.285 0.005 . 2 . . . A 31 GLU HB3 . 25605 1 264 . 1 1 31 31 GLU HG2 H 1 2.675 0.005 . 2 . . . A 31 GLU HG2 . 25605 1 265 . 1 1 31 31 GLU HG3 H 1 2.753 0.006 . 2 . . . A 31 GLU HG3 . 25605 1 266 . 1 1 31 31 GLU N N 15 114.001 0.010 . 1 . . . A 31 GLU N . 25605 1 267 . 1 1 32 32 HIS H H 1 6.841 0.002 . 1 . . . A 32 HIS H . 25605 1 268 . 1 1 32 32 HIS HA H 1 4.394 0.003 . 1 . . . A 32 HIS HA . 25605 1 269 . 1 1 32 32 HIS HB2 H 1 3.353 0.004 . 1 . . . A 32 HIS HB2 . 25605 1 270 . 1 1 32 32 HIS HB3 H 1 3.353 0.004 . 1 . . . A 32 HIS HB3 . 25605 1 271 . 1 1 32 32 HIS HD2 H 1 7.116 0.006 . 1 . . . A 32 HIS HD2 . 25605 1 272 . 1 1 32 32 HIS HE1 H 1 8.571 0.009 . 1 . . . A 32 HIS HE1 . 25605 1 273 . 1 1 32 32 HIS CB C 13 28.445 0.050 . 1 . . . A 32 HIS CB . 25605 1 274 . 1 1 32 32 HIS CD2 C 13 119.572 0.050 . 1 . . . A 32 HIS CD2 . 25605 1 275 . 1 1 32 32 HIS CE1 C 13 135.943 0.050 . 1 . . . A 32 HIS CE1 . 25605 1 276 . 1 1 32 32 HIS N N 15 110.470 0.010 . 1 . . . A 32 HIS N . 25605 1 277 . 1 1 33 33 PHE H H 1 8.607 0.002 . 1 . . . A 33 PHE H . 25605 1 278 . 1 1 33 33 PHE HA H 1 4.883 0.007 . 1 . . . A 33 PHE HA . 25605 1 279 . 1 1 33 33 PHE HB2 H 1 2.690 0.004 . 1 . . . A 33 PHE HB2 . 25605 1 280 . 1 1 33 33 PHE HB3 H 1 3.536 0.006 . 1 . . . A 33 PHE HB3 . 25605 1 281 . 1 1 33 33 PHE HD1 H 1 7.447 0.008 . 3 . . . A 33 PHE HD1 . 25605 1 282 . 1 1 33 33 PHE HD2 H 1 7.447 0.008 . 3 . . . A 33 PHE HD2 . 25605 1 283 . 1 1 33 33 PHE HE1 H 1 7.375 0.009 . 3 . . . A 33 PHE HE1 . 25605 1 284 . 1 1 33 33 PHE HE2 H 1 7.375 0.009 . 3 . . . A 33 PHE HE2 . 25605 1 285 . 1 1 33 33 PHE CD1 C 13 131.849 0.050 . 3 . . . A 33 PHE CD1 . 25605 1 286 . 1 1 33 33 PHE CD2 C 13 131.849 0.050 . 3 . . . A 33 PHE CD2 . 25605 1 287 . 1 1 33 33 PHE CE1 C 13 130.264 0.050 . 3 . . . A 33 PHE CE1 . 25605 1 288 . 1 1 33 33 PHE CE2 C 13 130.264 0.050 . 3 . . . A 33 PHE CE2 . 25605 1 289 . 1 1 33 33 PHE N N 15 119.898 0.010 . 1 . . . A 33 PHE N . 25605 1 290 . 1 1 34 34 ALA H H 1 8.567 0.002 . 1 . . . A 34 ALA H . 25605 1 291 . 1 1 34 34 ALA HA H 1 3.996 0.001 . 1 . . . A 34 ALA HA . 25605 1 292 . 1 1 34 34 ALA HB1 H 1 1.263 0.003 . 1 . . . A 34 ALA HB1 . 25605 1 293 . 1 1 34 34 ALA HB2 H 1 1.263 0.003 . 1 . . . A 34 ALA HB2 . 25605 1 294 . 1 1 34 34 ALA HB3 H 1 1.263 0.003 . 1 . . . A 34 ALA HB3 . 25605 1 295 . 1 1 34 34 ALA CA C 13 58.732 0.050 . 1 . . . A 34 ALA CA . 25605 1 296 . 1 1 34 34 ALA CB C 13 18.729 0.067 . 1 . . . A 34 ALA CB . 25605 1 297 . 1 1 35 35 TYR H H 1 9.080 0.002 . 1 . . . A 35 TYR H . 25605 1 298 . 1 1 35 35 TYR HA H 1 4.336 0.011 . 1 . . . A 35 TYR HA . 25605 1 299 . 1 1 35 35 TYR HB2 H 1 3.135 0.010 . 1 . . . A 35 TYR HB2 . 25605 1 300 . 1 1 35 35 TYR HB3 H 1 2.726 0.007 . 1 . . . A 35 TYR HB3 . 25605 1 301 . 1 1 35 35 TYR HD1 H 1 7.296 0.006 . 3 . . . A 35 TYR HD1 . 25605 1 302 . 1 1 35 35 TYR HD2 H 1 7.296 0.006 . 3 . . . A 35 TYR HD2 . 25605 1 303 . 1 1 35 35 TYR HE1 H 1 6.829 0.003 . 3 . . . A 35 TYR HE1 . 25605 1 304 . 1 1 35 35 TYR HE2 H 1 6.829 0.003 . 3 . . . A 35 TYR HE2 . 25605 1 305 . 1 1 35 35 TYR CD1 C 13 133.351 0.050 . 3 . . . A 35 TYR CD1 . 25605 1 306 . 1 1 35 35 TYR CD2 C 13 133.351 0.050 . 3 . . . A 35 TYR CD2 . 25605 1 307 . 1 1 35 35 TYR CE1 C 13 117.810 0.050 . 3 . . . A 35 TYR CE1 . 25605 1 308 . 1 1 35 35 TYR CE2 C 13 117.810 0.050 . 3 . . . A 35 TYR CE2 . 25605 1 309 . 1 1 35 35 TYR N N 15 113.001 0.010 . 1 . . . A 35 TYR N . 25605 1 310 . 1 1 36 36 GLY H H 1 8.232 0.004 . 1 . . . A 36 GLY H . 25605 1 311 . 1 1 36 36 GLY HA2 H 1 3.598 0.005 . 2 . . . A 36 GLY HA2 . 25605 1 312 . 1 1 36 36 GLY HA3 H 1 4.178 0.002 . 2 . . . A 36 GLY HA3 . 25605 1 313 . 1 1 36 36 GLY CA C 13 45.137 0.050 . 1 . . . A 36 GLY CA . 25605 1 314 . 1 1 36 36 GLY N N 15 108.566 0.010 . 1 . . . A 36 GLY N . 25605 1 315 . 1 1 37 37 GLY H H 1 7.890 0.001 . 1 . . . A 37 GLY H . 25605 1 316 . 1 1 37 37 GLY HA2 H 1 4.383 0.009 . 2 . . . A 37 GLY HA2 . 25605 1 317 . 1 1 37 37 GLY HA3 H 1 4.571 0.005 . 2 . . . A 37 GLY HA3 . 25605 1 318 . 1 1 37 37 GLY CA C 13 46.598 0.022 . 1 . . . A 37 GLY CA . 25605 1 319 . 1 1 38 38 ALA H H 1 9.057 0.002 . 1 . . . A 38 ALA H . 25605 1 320 . 1 1 38 38 ALA HA H 1 4.298 0.006 . 1 . . . A 38 ALA HA . 25605 1 321 . 1 1 38 38 ALA HB1 H 1 1.389 0.003 . 1 . . . A 38 ALA HB1 . 25605 1 322 . 1 1 38 38 ALA HB2 H 1 1.389 0.003 . 1 . . . A 38 ALA HB2 . 25605 1 323 . 1 1 38 38 ALA HB3 H 1 1.389 0.003 . 1 . . . A 38 ALA HB3 . 25605 1 324 . 1 1 38 38 ALA CA C 13 53.232 0.050 . 1 . . . A 38 ALA CA . 25605 1 325 . 1 1 38 38 ALA CB C 13 21.884 0.050 . 1 . . . A 38 ALA CB . 25605 1 326 . 1 1 38 38 ALA N N 15 125.415 0.010 . 1 . . . A 38 ALA N . 25605 1 327 . 1 1 39 39 CYS H H 1 8.376 0.002 . 1 . . . A 39 CYS H . 25605 1 328 . 1 1 39 39 CYS HA H 1 5.452 0.005 . 1 . . . A 39 CYS HA . 25605 1 329 . 1 1 39 39 CYS HB2 H 1 2.662 0.001 . 1 . . . A 39 CYS HB2 . 25605 1 330 . 1 1 39 39 CYS HB3 H 1 2.513 0.005 . 1 . . . A 39 CYS HB3 . 25605 1 331 . 1 1 39 39 CYS CA C 13 52.231 0.050 . 1 . . . A 39 CYS CA . 25605 1 332 . 1 1 39 39 CYS N N 15 119.246 0.010 . 1 . . . A 39 CYS N . 25605 1 333 . 1 1 40 40 HIS H H 1 9.476 0.002 . 1 . . . A 40 HIS H . 25605 1 334 . 1 1 40 40 HIS HA H 1 4.865 0.005 . 1 . . . A 40 HIS HA . 25605 1 335 . 1 1 40 40 HIS HB2 H 1 3.036 0.006 . 2 . . . A 40 HIS HB2 . 25605 1 336 . 1 1 40 40 HIS HB3 H 1 3.039 0.011 . 2 . . . A 40 HIS HB3 . 25605 1 337 . 1 1 40 40 HIS HD2 H 1 6.722 0.001 . 1 . . . A 40 HIS HD2 . 25605 1 338 . 1 1 40 40 HIS HE1 H 1 8.314 0.005 . 1 . . . A 40 HIS HE1 . 25605 1 339 . 1 1 40 40 HIS CB C 13 31.749 0.050 . 1 . . . A 40 HIS CB . 25605 1 340 . 1 1 40 40 HIS N N 15 119.364 0.010 . 1 . . . A 40 HIS N . 25605 1 341 . 1 1 41 41 TYR H H 1 9.046 0.003 . 1 . . . A 41 TYR H . 25605 1 342 . 1 1 41 41 TYR HA H 1 4.531 0.002 . 1 . . . A 41 TYR HA . 25605 1 343 . 1 1 41 41 TYR HB2 H 1 3.022 0.008 . 1 . . . A 41 TYR HB2 . 25605 1 344 . 1 1 41 41 TYR HB3 H 1 2.842 0.012 . 1 . . . A 41 TYR HB3 . 25605 1 345 . 1 1 41 41 TYR HD1 H 1 6.980 0.008 . 3 . . . A 41 TYR HD1 . 25605 1 346 . 1 1 41 41 TYR HD2 H 1 6.980 0.008 . 3 . . . A 41 TYR HD2 . 25605 1 347 . 1 1 41 41 TYR HE1 H 1 6.782 0.005 . 3 . . . A 41 TYR HE1 . 25605 1 348 . 1 1 41 41 TYR HE2 H 1 6.782 0.005 . 3 . . . A 41 TYR HE2 . 25605 1 349 . 1 1 41 41 TYR CD1 C 13 133.315 0.050 . 3 . . . A 41 TYR CD1 . 25605 1 350 . 1 1 41 41 TYR CD2 C 13 133.315 0.050 . 3 . . . A 41 TYR CD2 . 25605 1 351 . 1 1 41 41 TYR CE1 C 13 117.853 0.050 . 3 . . . A 41 TYR CE1 . 25605 1 352 . 1 1 41 41 TYR CE2 C 13 117.853 0.050 . 3 . . . A 41 TYR CE2 . 25605 1 353 . 1 1 42 42 GLN H H 1 8.169 0.003 . 1 . . . A 42 GLN H . 25605 1 354 . 1 1 42 42 GLN HA H 1 4.085 0.003 . 1 . . . A 42 GLN HA . 25605 1 355 . 1 1 42 42 GLN HB2 H 1 1.946 0.003 . 2 . . . A 42 GLN HB2 . 25605 1 356 . 1 1 42 42 GLN HB3 H 1 1.947 0.004 . 2 . . . A 42 GLN HB3 . 25605 1 357 . 1 1 42 42 GLN HG2 H 1 2.195 0.006 . 2 . . . A 42 GLN HG2 . 25605 1 358 . 1 1 42 42 GLN HG3 H 1 2.337 0.004 . 2 . . . A 42 GLN HG3 . 25605 1 359 . 1 1 42 42 GLN HE21 H 1 6.972 0.003 . 2 . . . A 42 GLN HE21 . 25605 1 360 . 1 1 42 42 GLN HE22 H 1 7.750 0.002 . 2 . . . A 42 GLN HE22 . 25605 1 361 . 1 1 42 42 GLN CG C 13 34.049 0.006 . 1 . . . A 42 GLN CG . 25605 1 362 . 1 1 42 42 GLN N N 15 124.759 0.010 . 1 . . . A 42 GLN N . 25605 1 363 . 1 1 42 42 GLN NE2 N 15 112.488 0.012 . 1 . . . A 42 GLN NE2 . 25605 1 364 . 1 1 43 43 PHE H H 1 8.800 0.001 . 1 . . . A 43 PHE H . 25605 1 365 . 1 1 43 43 PHE HA H 1 4.096 0.003 . 1 . . . A 43 PHE HA . 25605 1 366 . 1 1 43 43 PHE HB2 H 1 2.891 0.005 . 2 . . . A 43 PHE HB2 . 25605 1 367 . 1 1 43 43 PHE HB3 H 1 3.257 0.004 . 2 . . . A 43 PHE HB3 . 25605 1 368 . 1 1 43 43 PHE HD1 H 1 7.381 0.003 . 3 . . . A 43 PHE HD1 . 25605 1 369 . 1 1 43 43 PHE HD2 H 1 7.381 0.003 . 3 . . . A 43 PHE HD2 . 25605 1 370 . 1 1 44 44 PRO HA H 1 3.948 0.003 . 1 . . . A 44 PRO HA . 25605 1 371 . 1 1 44 44 PRO HB2 H 1 1.982 0.007 . 2 . . . A 44 PRO HB2 . 25605 1 372 . 1 1 44 44 PRO HB3 H 1 0.673 0.009 . 2 . . . A 44 PRO HB3 . 25605 1 373 . 1 1 44 44 PRO HG2 H 1 1.473 0.004 . 2 . . . A 44 PRO HG2 . 25605 1 374 . 1 1 44 44 PRO HG3 H 1 1.662 0.004 . 2 . . . A 44 PRO HG3 . 25605 1 375 . 1 1 44 44 PRO HD2 H 1 3.280 0.008 . 2 . . . A 44 PRO HD2 . 25605 1 376 . 1 1 44 44 PRO HD3 H 1 3.286 0.010 . 2 . . . A 44 PRO HD3 . 25605 1 377 . 1 1 44 44 PRO CA C 13 64.712 0.050 . 1 . . . A 44 PRO CA . 25605 1 378 . 1 1 44 44 PRO CB C 13 33.500 0.006 . 1 . . . A 44 PRO CB . 25605 1 379 . 1 1 44 44 PRO CD C 13 48.629 0.035 . 1 . . . A 44 PRO CD . 25605 1 380 . 1 1 45 45 SER H H 1 8.392 0.003 . 1 . . . A 45 SER H . 25605 1 381 . 1 1 45 45 SER HA H 1 4.946 0.005 . 1 . . . A 45 SER HA . 25605 1 382 . 1 1 45 45 SER HB2 H 1 3.681 0.007 . 2 . . . A 45 SER HB2 . 25605 1 383 . 1 1 45 45 SER HB3 H 1 3.703 0.010 . 2 . . . A 45 SER HB3 . 25605 1 384 . 1 1 45 45 SER CA C 13 57.931 0.050 . 1 . . . A 45 SER CA . 25605 1 385 . 1 1 45 45 SER CB C 13 66.241 0.016 . 1 . . . A 45 SER CB . 25605 1 386 . 1 1 45 45 SER N N 15 120.658 0.010 . 1 . . . A 45 SER N . 25605 1 387 . 1 1 46 46 VAL H H 1 8.548 0.004 . 1 . . . A 46 VAL H . 25605 1 388 . 1 1 46 46 VAL HA H 1 4.342 0.003 . 1 . . . A 46 VAL HA . 25605 1 389 . 1 1 46 46 VAL HB H 1 1.921 0.004 . 1 . . . A 46 VAL HB . 25605 1 390 . 1 1 46 46 VAL HG11 H 1 1.137 0.004 . 1 . . . A 46 VAL HG11 . 25605 1 391 . 1 1 46 46 VAL HG12 H 1 1.137 0.004 . 1 . . . A 46 VAL HG12 . 25605 1 392 . 1 1 46 46 VAL HG13 H 1 1.137 0.004 . 1 . . . A 46 VAL HG13 . 25605 1 393 . 1 1 46 46 VAL HG21 H 1 0.903 0.002 . 1 . . . A 46 VAL HG21 . 25605 1 394 . 1 1 46 46 VAL HG22 H 1 0.903 0.002 . 1 . . . A 46 VAL HG22 . 25605 1 395 . 1 1 46 46 VAL HG23 H 1 0.903 0.002 . 1 . . . A 46 VAL HG23 . 25605 1 396 . 1 1 47 47 LYS H H 1 8.350 0.002 . 1 . . . A 47 LYS H . 25605 1 397 . 1 1 47 47 LYS HA H 1 4.559 0.004 . 1 . . . A 47 LYS HA . 25605 1 398 . 1 1 47 47 LYS HB2 H 1 1.422 0.004 . 2 . . . A 47 LYS HB2 . 25605 1 399 . 1 1 47 47 LYS HB3 H 1 1.684 0.002 . 2 . . . A 47 LYS HB3 . 25605 1 400 . 1 1 47 47 LYS HG2 H 1 1.245 0.003 . 2 . . . A 47 LYS HG2 . 25605 1 401 . 1 1 47 47 LYS HG3 H 1 1.350 0.004 . 2 . . . A 47 LYS HG3 . 25605 1 402 . 1 1 47 47 LYS HD3 H 1 1.549 0.005 . 2 . . . A 47 LYS HD3 . 25605 1 403 . 1 1 47 47 LYS HE2 H 1 2.906 0.004 . 1 . . . A 47 LYS HE2 . 25605 1 404 . 1 1 47 47 LYS HE3 H 1 2.906 0.004 . 1 . . . A 47 LYS HE3 . 25605 1 405 . 1 1 47 47 LYS CB C 13 33.327 0.050 . 1 . . . A 47 LYS CB . 25605 1 406 . 1 1 47 47 LYS CG C 13 25.127 0.050 . 1 . . . A 47 LYS CG . 25605 1 407 . 1 1 47 47 LYS CD C 13 29.262 0.050 . 1 . . . A 47 LYS CD . 25605 1 408 . 1 1 47 47 LYS CE C 13 41.709 0.050 . 1 . . . A 47 LYS CE . 25605 1 409 . 1 1 48 48 CYS H H 1 8.868 0.004 . 1 . . . A 48 CYS H . 25605 1 410 . 1 1 48 48 CYS HA H 1 4.653 0.006 . 1 . . . A 48 CYS HA . 25605 1 411 . 1 1 48 48 CYS HB2 H 1 1.683 0.003 . 2 . . . A 48 CYS HB2 . 25605 1 412 . 1 1 48 48 CYS HB3 H 1 2.148 0.001 . 2 . . . A 48 CYS HB3 . 25605 1 413 . 1 1 48 48 CYS N N 15 123.704 0.010 . 1 . . . A 48 CYS N . 25605 1 414 . 1 1 49 49 PHE H H 1 8.534 0.004 . 1 . . . A 49 PHE H . 25605 1 415 . 1 1 49 49 PHE HA H 1 4.773 0.006 . 1 . . . A 49 PHE HA . 25605 1 416 . 1 1 49 49 PHE HB2 H 1 2.806 0.003 . 1 . . . A 49 PHE HB2 . 25605 1 417 . 1 1 49 49 PHE HB3 H 1 2.555 0.002 . 1 . . . A 49 PHE HB3 . 25605 1 418 . 1 1 49 49 PHE HD1 H 1 6.824 0.005 . 3 . . . A 49 PHE HD1 . 25605 1 419 . 1 1 49 49 PHE HD2 H 1 6.824 0.005 . 3 . . . A 49 PHE HD2 . 25605 1 420 . 1 1 49 49 PHE HE1 H 1 7.213 0.004 . 3 . . . A 49 PHE HE1 . 25605 1 421 . 1 1 49 49 PHE HE2 H 1 7.213 0.004 . 3 . . . A 49 PHE HE2 . 25605 1 422 . 1 1 49 49 PHE CB C 13 41.036 0.088 . 1 . . . A 49 PHE CB . 25605 1 423 . 1 1 49 49 PHE CD1 C 13 131.323 0.050 . 3 . . . A 49 PHE CD1 . 25605 1 424 . 1 1 49 49 PHE CD2 C 13 131.323 0.050 . 3 . . . A 49 PHE CD2 . 25605 1 425 . 1 1 49 49 PHE CE1 C 13 131.505 0.050 . 3 . . . A 49 PHE CE1 . 25605 1 426 . 1 1 49 49 PHE CE2 C 13 131.505 0.050 . 3 . . . A 49 PHE CE2 . 25605 1 427 . 1 1 50 50 CYS H H 1 8.995 0.003 . 1 . . . A 50 CYS H . 25605 1 428 . 1 1 50 50 CYS HA H 1 5.366 0.002 . 1 . . . A 50 CYS HA . 25605 1 429 . 1 1 50 50 CYS HB2 H 1 2.451 0.004 . 2 . . . A 50 CYS HB2 . 25605 1 430 . 1 1 50 50 CYS HB3 H 1 1.396 0.008 . 2 . . . A 50 CYS HB3 . 25605 1 431 . 1 1 50 50 CYS CA C 13 51.653 0.050 . 1 . . . A 50 CYS CA . 25605 1 432 . 1 1 50 50 CYS N N 15 121.520 0.010 . 1 . . . A 50 CYS N . 25605 1 433 . 1 1 51 51 LYS H H 1 8.213 0.006 . 1 . . . A 51 LYS H . 25605 1 434 . 1 1 51 51 LYS HA H 1 4.994 0.008 . 1 . . . A 51 LYS HA . 25605 1 435 . 1 1 51 51 LYS HB2 H 1 1.372 0.003 . 2 . . . A 51 LYS HB2 . 25605 1 436 . 1 1 51 51 LYS HB3 H 1 1.373 0.003 . 2 . . . A 51 LYS HB3 . 25605 1 437 . 1 1 51 51 LYS HG2 H 1 1.123 0.004 . 1 . . . A 51 LYS HG2 . 25605 1 438 . 1 1 51 51 LYS HG3 H 1 1.123 0.004 . 1 . . . A 51 LYS HG3 . 25605 1 439 . 1 1 51 51 LYS HD2 H 1 1.378 0.002 . 2 . . . A 51 LYS HD2 . 25605 1 440 . 1 1 51 51 LYS HD3 H 1 1.535 0.009 . 2 . . . A 51 LYS HD3 . 25605 1 441 . 1 1 51 51 LYS HE2 H 1 2.772 0.009 . 1 . . . A 51 LYS HE2 . 25605 1 442 . 1 1 51 51 LYS HE3 H 1 2.772 0.009 . 1 . . . A 51 LYS HE3 . 25605 1 443 . 1 1 51 51 LYS HZ1 H 1 7.548 0.005 . 1 . . . A 51 LYS HZ1 . 25605 1 444 . 1 1 51 51 LYS HZ2 H 1 7.548 0.005 . 1 . . . A 51 LYS HZ2 . 25605 1 445 . 1 1 51 51 LYS HZ3 H 1 7.548 0.005 . 1 . . . A 51 LYS HZ3 . 25605 1 446 . 1 1 51 51 LYS CA C 13 54.366 0.050 . 1 . . . A 51 LYS CA . 25605 1 447 . 1 1 51 51 LYS CB C 13 35.300 0.050 . 1 . . . A 51 LYS CB . 25605 1 448 . 1 1 51 51 LYS CG C 13 25.210 0.050 . 1 . . . A 51 LYS CG . 25605 1 449 . 1 1 51 51 LYS CD C 13 29.060 0.050 . 1 . . . A 51 LYS CD . 25605 1 450 . 1 1 51 51 LYS CE C 13 41.912 0.050 . 1 . . . A 51 LYS CE . 25605 1 451 . 1 1 51 51 LYS N N 15 120.278 0.010 . 1 . . . A 51 LYS N . 25605 1 452 . 1 1 52 52 ARG H H 1 8.835 0.009 . 1 . . . A 52 ARG H . 25605 1 453 . 1 1 52 52 ARG HA H 1 4.882 0.008 . 1 . . . A 52 ARG HA . 25605 1 454 . 1 1 52 52 ARG HB2 H 1 1.977 0.003 . 1 . . . A 52 ARG HB2 . 25605 1 455 . 1 1 52 52 ARG HB3 H 1 1.851 0.001 . 1 . . . A 52 ARG HB3 . 25605 1 456 . 1 1 52 52 ARG HG2 H 1 1.563 0.006 . 2 . . . A 52 ARG HG2 . 25605 1 457 . 1 1 52 52 ARG HG3 H 1 1.596 0.011 . 2 . . . A 52 ARG HG3 . 25605 1 458 . 1 1 52 52 ARG HD2 H 1 3.213 0.006 . 2 . . . A 52 ARG HD2 . 25605 1 459 . 1 1 52 52 ARG HD3 H 1 3.230 0.012 . 2 . . . A 52 ARG HD3 . 25605 1 460 . 1 1 52 52 ARG HE H 1 7.198 0.001 . 1 . . . A 52 ARG HE . 25605 1 461 . 1 1 52 52 ARG CG C 13 26.069 0.050 . 1 . . . A 52 ARG CG . 25605 1 462 . 1 1 52 52 ARG N N 15 119.315 0.010 . 1 . . . A 52 ARG N . 25605 1 463 . 1 1 53 53 GLN H H 1 9.035 0.002 . 1 . . . A 53 GLN H . 25605 1 464 . 1 1 53 53 GLN HA H 1 4.538 0.005 . 1 . . . A 53 GLN HA . 25605 1 465 . 1 1 53 53 GLN HB2 H 1 2.045 0.004 . 2 . . . A 53 GLN HB2 . 25605 1 466 . 1 1 53 53 GLN HB3 H 1 2.158 0.002 . 2 . . . A 53 GLN HB3 . 25605 1 467 . 1 1 53 53 GLN HG2 H 1 2.430 0.002 . 1 . . . A 53 GLN HG2 . 25605 1 468 . 1 1 53 53 GLN HG3 H 1 2.430 0.002 . 1 . . . A 53 GLN HG3 . 25605 1 469 . 1 1 53 53 GLN HE21 H 1 7.066 0.005 . 2 . . . A 53 GLN HE21 . 25605 1 470 . 1 1 53 53 GLN HE22 H 1 7.701 0.005 . 2 . . . A 53 GLN HE22 . 25605 1 471 . 1 1 54 54 CYS H H 1 8.507 0.008 . 1 . . . A 54 CYS H . 25605 1 472 . 1 1 54 54 CYS HA H 1 4.578 0.002 . 1 . . . A 54 CYS HA . 25605 1 473 . 1 1 54 54 CYS HB2 H 1 3.156 0.005 . 1 . . . A 54 CYS HB2 . 25605 1 474 . 1 1 54 54 CYS HB3 H 1 3.156 0.005 . 1 . . . A 54 CYS HB3 . 25605 1 475 . 1 1 54 54 CYS N N 15 121.414 0.010 . 1 . . . A 54 CYS N . 25605 1 stop_ save_