data_35008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35008 _Entry.Title ; Structure of nermertea worm Lineus viridis nemertide peptide toxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-07 _Entry.Accession_date 2025-07-07 _Entry.Last_release_date 2025-08-22 _Entry.Original_release_date 2025-08-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Q. Laborde Q. . . . 35008 2 S. Gunasekera S. . . . 35008 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID nemertide . 35008 toxin . 35008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 35008 '15N chemical shifts' 42 35008 '1H chemical shifts' 215 35008 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 . . 2026-07-21 . original BMRB . 35008 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9RV3 'BMRB Entry Tracking System' 35008 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35008 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of nermertea worm Lineus viridis nemertide peptide toxin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Q. Laborde Q. . . . 35008 1 2 S. Gunasekera S. . . . 35008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35008 _Assembly.ID 1 _Assembly.Name Nemertide _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 35008 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_asym_ID_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_asym_ID_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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 35008 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 35008 1 3 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 35008 1 4 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 35008 1 5 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 35008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35008 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCNKAGAFCTKNNNCCPTKG RNRGECTWAFKCD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3605.118 _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 . GLY . 35008 1 2 . CYS . 35008 1 3 . ASN . 35008 1 4 . LYS . 35008 1 5 . ALA . 35008 1 6 . GLY . 35008 1 7 . ALA . 35008 1 8 . PHE . 35008 1 9 . CYS . 35008 1 10 . THR . 35008 1 11 . LYS . 35008 1 12 . ASN . 35008 1 13 . ASN . 35008 1 14 . ASN . 35008 1 15 . CYS . 35008 1 16 . CYS . 35008 1 17 . PRO . 35008 1 18 . THR . 35008 1 19 . LYS . 35008 1 20 . GLY . 35008 1 21 . ARG . 35008 1 22 . ASN . 35008 1 23 . ARG . 35008 1 24 . GLY . 35008 1 25 . GLU . 35008 1 26 . CYS . 35008 1 27 . THR . 35008 1 28 . TRP . 35008 1 29 . ALA . 35008 1 30 . PHE . 35008 1 31 . LYS . 35008 1 32 . CYS . 35008 1 33 . ASP . 35008 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 . GLY 1 1 35008 1 . CYS 2 2 35008 1 . ASN 3 3 35008 1 . LYS 4 4 35008 1 . ALA 5 5 35008 1 . GLY 6 6 35008 1 . ALA 7 7 35008 1 . PHE 8 8 35008 1 . CYS 9 9 35008 1 . THR 10 10 35008 1 . LYS 11 11 35008 1 . ASN 12 12 35008 1 . ASN 13 13 35008 1 . ASN 14 14 35008 1 . CYS 15 15 35008 1 . CYS 16 16 35008 1 . PRO 17 17 35008 1 . THR 18 18 35008 1 . LYS 19 19 35008 1 . GLY 20 20 35008 1 . ARG 21 21 35008 1 . ASN 22 22 35008 1 . ARG 23 23 35008 1 . GLY 24 24 35008 1 . GLU 25 25 35008 1 . CYS 26 26 35008 1 . THR 27 27 35008 1 . TRP 28 28 35008 1 . ALA 29 29 35008 1 . PHE 30 30 35008 1 . LYS 31 31 35008 1 . CYS 32 32 35008 1 . ASP 33 33 35008 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 35008 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1006811 organism . 'Stryphnus fortis' 'Stryphnus fortis' . . Eukaryota Metazoa Stryphnus fortis . . . . . . . . . . . . . 35008 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 35008 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 35008 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35008 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Nermertide peptide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Nermertide peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 35008 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 35008 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Nermertide peptide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Nermertide peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 35008 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 35008 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Nermertide peptide, 100% D2O' _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 'Nermertide peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 35008 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 35008 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Nermertide peptide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Nermertide peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 35008 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 35008 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Nermertide peptide, 100% D2O' _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 'Nermertide peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 35008 5 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 35008 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 35008 1 pH 4.5 . pH 35008 1 pressure 1 . atm 35008 1 temperature 298 . K 35008 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 35008 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 35008 2 pH 4.5 . pH 35008 2 pressure 1 . atm 35008 2 temperature 298 . K 35008 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 35008 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 35008 3 pH 4.5 . pH 35008 3 pressure 1 . atm 35008 3 temperature 298 . K 35008 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 35008 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 35008 4 pH 4.5 . pH 35008 4 pressure 1 . atm 35008 4 temperature 298 . K 35008 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 35008 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 35008 5 pH 4.5 . pH 35008 5 pressure 1 . atm 35008 5 temperature 298 . K 35008 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35008 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 35008 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35008 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35008 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 35008 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35008 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35008 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 35008 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 35008 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35008 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI (CRPHe TR-1H and 19F/13C/15N 5 mm-EZ' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 35008 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 35008 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 35008 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35008 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35008 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35008 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35008 1 5 '2D 1H-1H TOCSY_D2O' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35008 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 35008 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Chemical shift were referenced to the water peak.' 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 H 2 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.153506088 . . . temperature 0.1 35008 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35008 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 35008 1 2 '2D 1H-1H NOESY' . . . 35008 1 3 '2D 1H-13C HSQC' . . . 35008 1 4 '2D 1H-15N HSQC' . . . 35008 1 5 '2D 1H-1H TOCSY_D2O' . . . 35008 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.833 0.020 . 2 . . . . A 1 GLY HA2 . 35008 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.833 0.020 . 2 . . . . A 1 GLY HA3 . 35008 1 3 . 1 . 1 2 2 CYS H H 1 8.444 0.020 . 1 . . . . A 2 CYS H . 35008 1 4 . 1 . 1 2 2 CYS HA H 1 4.741 0.020 . 1 . . . . A 2 CYS HA . 35008 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.055 0.020 . 2 . . . . A 2 CYS HB2 . 35008 1 6 . 1 . 1 2 2 CYS HB3 H 1 2.879 0.020 . 2 . . . . A 2 CYS HB3 . 35008 1 7 . 1 . 1 3 3 ASN H H 1 8.999 0.020 . 1 . . . . A 3 ASN H . 35008 1 8 . 1 . 1 3 3 ASN HA H 1 4.917 0.020 . 1 . . . . A 3 ASN HA . 35008 1 9 . 1 . 1 3 3 ASN HB2 H 1 2.925 0.020 . 2 . . . . A 3 ASN HB2 . 35008 1 10 . 1 . 1 3 3 ASN HB3 H 1 2.637 0.020 . 2 . . . . A 3 ASN HB3 . 35008 1 11 . 1 . 1 3 3 ASN HD21 H 1 7.223 0.020 . 2 . . . . A 3 ASN HD21 . 35008 1 12 . 1 . 1 3 3 ASN HD22 H 1 6.946 0.020 . 2 . . . . A 3 ASN HD22 . 35008 1 13 . 1 . 1 3 3 ASN CA C 13 52.163 0.400 . 1 . . . . A 3 ASN CA . 35008 1 14 . 1 . 1 3 3 ASN N N 15 120.034 0.400 . 1 . . . . A 3 ASN N . 35008 1 15 . 1 . 1 3 3 ASN ND2 N 15 110.570 0.400 . 1 . . . . A 3 ASN ND2 . 35008 1 16 . 1 . 1 4 4 LYS H H 1 8.397 0.020 . 1 . . . . A 4 LYS H . 35008 1 17 . 1 . 1 4 4 LYS HA H 1 4.044 0.020 . 1 . . . . A 4 LYS HA . 35008 1 18 . 1 . 1 4 4 LYS HB2 H 1 1.856 0.020 . 2 . . . . A 4 LYS HB2 . 35008 1 19 . 1 . 1 4 4 LYS HB3 H 1 1.705 0.020 . 2 . . . . A 4 LYS HB3 . 35008 1 20 . 1 . 1 4 4 LYS HG2 H 1 1.472 0.020 . 2 . . . . A 4 LYS HG2 . 35008 1 21 . 1 . 1 4 4 LYS HG3 H 1 1.393 0.020 . 2 . . . . A 4 LYS HG3 . 35008 1 22 . 1 . 1 4 4 LYS HD2 H 1 1.628 0.020 . 2 . . . . A 4 LYS HD2 . 35008 1 23 . 1 . 1 4 4 LYS HD3 H 1 1.628 0.020 . 2 . . . . A 4 LYS HD3 . 35008 1 24 . 1 . 1 4 4 LYS HE2 H 1 2.955 0.020 . 2 . . . . A 4 LYS HE2 . 35008 1 25 . 1 . 1 4 4 LYS HE3 H 1 2.955 0.020 . 2 . . . . A 4 LYS HE3 . 35008 1 26 . 1 . 1 4 4 LYS HZ1 H 1 7.471 0.020 . 1 . . . . A 4 LYS HZ1 . 35008 1 27 . 1 . 1 4 4 LYS HZ2 H 1 7.471 0.020 . 1 . . . . A 4 LYS HZ2 . 35008 1 28 . 1 . 1 4 4 LYS HZ3 H 1 7.471 0.020 . 1 . . . . A 4 LYS HZ3 . 35008 1 29 . 1 . 1 4 4 LYS CA C 13 55.344 0.400 . 1 . . . . A 4 LYS CA . 35008 1 30 . 1 . 1 4 4 LYS N N 15 122.189 0.400 . 1 . . . . A 4 LYS N . 35008 1 31 . 1 . 1 4 4 LYS NZ N 15 102.766 0.400 . 1 . . . . A 4 LYS NZ . 35008 1 32 . 1 . 1 5 5 ALA H H 1 7.858 0.020 . 1 . . . . A 5 ALA H . 35008 1 33 . 1 . 1 5 5 ALA HA H 1 3.661 0.020 . 1 . . . . A 5 ALA HA . 35008 1 34 . 1 . 1 5 5 ALA HB1 H 1 1.216 0.020 . 1 . . . . A 5 ALA HB1 . 35008 1 35 . 1 . 1 5 5 ALA HB2 H 1 1.216 0.020 . 1 . . . . A 5 ALA HB2 . 35008 1 36 . 1 . 1 5 5 ALA HB3 H 1 1.216 0.020 . 1 . . . . A 5 ALA HB3 . 35008 1 37 . 1 . 1 5 5 ALA CA C 13 53.555 0.400 . 1 . . . . A 5 ALA CA . 35008 1 38 . 1 . 1 5 5 ALA N N 15 120.626 0.400 . 1 . . . . A 5 ALA N . 35008 1 39 . 1 . 1 6 6 GLY H H 1 9.230 0.020 . 1 . . . . A 6 GLY H . 35008 1 40 . 1 . 1 6 6 GLY HA2 H 1 4.322 0.020 . 2 . . . . A 6 GLY HA2 . 35008 1 41 . 1 . 1 6 6 GLY HA3 H 1 3.448 0.020 . 2 . . . . A 6 GLY HA3 . 35008 1 42 . 1 . 1 6 6 GLY CA C 13 44.963 0.400 . 1 . . . . A 6 GLY CA . 35008 1 43 . 1 . 1 6 6 GLY N N 15 111.330 0.400 . 1 . . . . A 6 GLY N . 35008 1 44 . 1 . 1 7 7 ALA H H 1 7.864 0.020 . 1 . . . . A 7 ALA H . 35008 1 45 . 1 . 1 7 7 ALA HA H 1 4.362 0.020 . 1 . . . . A 7 ALA HA . 35008 1 46 . 1 . 1 7 7 ALA HB1 H 1 1.461 0.020 . 1 . . . . A 7 ALA HB1 . 35008 1 47 . 1 . 1 7 7 ALA HB2 H 1 1.461 0.020 . 1 . . . . A 7 ALA HB2 . 35008 1 48 . 1 . 1 7 7 ALA HB3 H 1 1.461 0.020 . 1 . . . . A 7 ALA HB3 . 35008 1 49 . 1 . 1 7 7 ALA CA C 13 51.296 0.400 . 1 . . . . A 7 ALA CA . 35008 1 50 . 1 . 1 7 7 ALA N N 15 123.115 0.400 . 1 . . . . A 7 ALA N . 35008 1 51 . 1 . 1 8 8 PHE H H 1 8.185 0.020 . 1 . . . . A 8 PHE H . 35008 1 52 . 1 . 1 8 8 PHE HA H 1 4.899 0.020 . 1 . . . . A 8 PHE HA . 35008 1 53 . 1 . 1 8 8 PHE HB2 H 1 3.166 0.020 . 2 . . . . A 8 PHE HB2 . 35008 1 54 . 1 . 1 8 8 PHE HB3 H 1 2.812 0.020 . 2 . . . . A 8 PHE HB3 . 35008 1 55 . 1 . 1 8 8 PHE HD1 H 1 7.275 0.020 . 1 . . . . A 8 PHE HD1 . 35008 1 56 . 1 . 1 8 8 PHE HD2 H 1 7.275 0.020 . 1 . . . . A 8 PHE HD2 . 35008 1 57 . 1 . 1 8 8 PHE HE1 H 1 7.183 0.020 . 1 . . . . A 8 PHE HE1 . 35008 1 58 . 1 . 1 8 8 PHE HE2 H 1 7.183 0.020 . 1 . . . . A 8 PHE HE2 . 35008 1 59 . 1 . 1 8 8 PHE HZ H 1 7.032 0.020 . 1 . . . . A 8 PHE HZ . 35008 1 60 . 1 . 1 8 8 PHE CA C 13 58.487 0.400 . 1 . . . . A 8 PHE CA . 35008 1 61 . 1 . 1 8 8 PHE N N 15 118.828 0.400 . 1 . . . . A 8 PHE N . 35008 1 62 . 1 . 1 9 9 CYS H H 1 7.333 0.020 . 1 . . . . A 9 CYS H . 35008 1 63 . 1 . 1 9 9 CYS HA H 1 4.399 0.020 . 1 . . . . A 9 CYS HA . 35008 1 64 . 1 . 1 9 9 CYS HB2 H 1 3.000 0.020 . 2 . . . . A 9 CYS HB2 . 35008 1 65 . 1 . 1 9 9 CYS HB3 H 1 3.000 0.020 . 2 . . . . A 9 CYS HB3 . 35008 1 66 . 1 . 1 9 9 CYS CA C 13 53.228 0.400 . 1 . . . . A 9 CYS CA . 35008 1 67 . 1 . 1 9 9 CYS N N 15 115.856 0.400 . 1 . . . . A 9 CYS N . 35008 1 68 . 1 . 1 10 10 THR H H 1 8.001 0.020 . 1 . . . . A 10 THR H . 35008 1 69 . 1 . 1 10 10 THR HA H 1 4.334 0.020 . 1 . . . . A 10 THR HA . 35008 1 70 . 1 . 1 10 10 THR HB H 1 4.173 0.020 . 1 . . . . A 10 THR HB . 35008 1 71 . 1 . 1 10 10 THR HG21 H 1 1.038 0.020 . 1 . . . . A 10 THR HG21 . 35008 1 72 . 1 . 1 10 10 THR HG22 H 1 1.038 0.020 . 1 . . . . A 10 THR HG22 . 35008 1 73 . 1 . 1 10 10 THR HG23 H 1 1.038 0.020 . 1 . . . . A 10 THR HG23 . 35008 1 74 . 1 . 1 10 10 THR CA C 13 61.738 0.400 . 1 . . . . A 10 THR CA . 35008 1 75 . 1 . 1 10 10 THR CB C 13 70.507 0.400 . 1 . . . . A 10 THR CB . 35008 1 76 . 1 . 1 10 10 THR N N 15 103.575 0.400 . 1 . . . . A 10 THR N . 35008 1 77 . 1 . 1 11 11 LYS H H 1 7.624 0.020 . 1 . . . . A 11 LYS H . 35008 1 78 . 1 . 1 11 11 LYS HA H 1 4.628 0.020 . 1 . . . . A 11 LYS HA . 35008 1 79 . 1 . 1 11 11 LYS HB2 H 1 1.870 0.020 . 2 . . . . A 11 LYS HB2 . 35008 1 80 . 1 . 1 11 11 LYS HB3 H 1 1.568 0.020 . 2 . . . . A 11 LYS HB3 . 35008 1 81 . 1 . 1 11 11 LYS HG2 H 1 1.311 0.020 . 2 . . . . A 11 LYS HG2 . 35008 1 82 . 1 . 1 11 11 LYS HG3 H 1 1.311 0.020 . 2 . . . . A 11 LYS HG3 . 35008 1 83 . 1 . 1 11 11 LYS HD2 H 1 1.610 0.020 . 2 . . . . A 11 LYS HD2 . 35008 1 84 . 1 . 1 11 11 LYS HD3 H 1 1.610 0.020 . 2 . . . . A 11 LYS HD3 . 35008 1 85 . 1 . 1 11 11 LYS HE2 H 1 2.880 0.020 . 2 . . . . A 11 LYS HE2 . 35008 1 86 . 1 . 1 11 11 LYS HE3 H 1 2.880 0.020 . 2 . . . . A 11 LYS HE3 . 35008 1 87 . 1 . 1 11 11 LYS HZ1 H 1 7.429 0.020 . 1 . . . . A 11 LYS HZ1 . 35008 1 88 . 1 . 1 11 11 LYS HZ2 H 1 7.429 0.020 . 1 . . . . A 11 LYS HZ2 . 35008 1 89 . 1 . 1 11 11 LYS HZ3 H 1 7.429 0.020 . 1 . . . . A 11 LYS HZ3 . 35008 1 90 . 1 . 1 11 11 LYS N N 15 120.445 0.400 . 1 . . . . A 11 LYS N . 35008 1 91 . 1 . 1 11 11 LYS NZ N 15 102.767 0.400 . 1 . . . . A 11 LYS NZ . 35008 1 92 . 1 . 1 12 12 ASN H H 1 8.938 0.020 . 1 . . . . A 12 ASN H . 35008 1 93 . 1 . 1 12 12 ASN HA H 1 4.013 0.020 . 1 . . . . A 12 ASN HA . 35008 1 94 . 1 . 1 12 12 ASN HB2 H 1 2.935 0.020 . 2 . . . . A 12 ASN HB2 . 35008 1 95 . 1 . 1 12 12 ASN HB3 H 1 2.644 0.020 . 2 . . . . A 12 ASN HB3 . 35008 1 96 . 1 . 1 12 12 ASN HD21 H 1 7.574 0.020 . 2 . . . . A 12 ASN HD21 . 35008 1 97 . 1 . 1 12 12 ASN HD22 H 1 6.982 0.020 . 2 . . . . A 12 ASN HD22 . 35008 1 98 . 1 . 1 12 12 ASN CA C 13 56.825 0.400 . 1 . . . . A 12 ASN CA . 35008 1 99 . 1 . 1 12 12 ASN N N 15 127.641 0.400 . 1 . . . . A 12 ASN N . 35008 1 100 . 1 . 1 12 12 ASN ND2 N 15 112.647 0.400 . 1 . . . . A 12 ASN ND2 . 35008 1 101 . 1 . 1 13 13 ASN H H 1 8.239 0.020 . 1 . . . . A 13 ASN H . 35008 1 102 . 1 . 1 13 13 ASN HA H 1 4.488 0.020 . 1 . . . . A 13 ASN HA . 35008 1 103 . 1 . 1 13 13 ASN HB2 H 1 2.807 0.020 . 2 . . . . A 13 ASN HB2 . 35008 1 104 . 1 . 1 13 13 ASN HB3 H 1 2.744 0.020 . 2 . . . . A 13 ASN HB3 . 35008 1 105 . 1 . 1 13 13 ASN HD21 H 1 7.468 0.020 . 2 . . . . A 13 ASN HD21 . 35008 1 106 . 1 . 1 13 13 ASN HD22 H 1 6.755 0.020 . 2 . . . . A 13 ASN HD22 . 35008 1 107 . 1 . 1 13 13 ASN CA C 13 54.303 0.400 . 1 . . . . A 13 ASN CA . 35008 1 108 . 1 . 1 13 13 ASN N N 15 112.586 0.400 . 1 . . . . A 13 ASN N . 35008 1 109 . 1 . 1 13 13 ASN ND2 N 15 111.175 0.400 . 1 . . . . A 13 ASN ND2 . 35008 1 110 . 1 . 1 14 14 ASN H H 1 7.793 0.020 . 1 . . . . A 14 ASN H . 35008 1 111 . 1 . 1 14 14 ASN HA H 1 4.659 0.020 . 1 . . . . A 14 ASN HA . 35008 1 112 . 1 . 1 14 14 ASN HB2 H 1 3.049 0.020 . 2 . . . . A 14 ASN HB2 . 35008 1 113 . 1 . 1 14 14 ASN HB3 H 1 2.882 0.020 . 2 . . . . A 14 ASN HB3 . 35008 1 114 . 1 . 1 14 14 ASN HD21 H 1 7.469 0.020 . 2 . . . . A 14 ASN HD21 . 35008 1 115 . 1 . 1 14 14 ASN HD22 H 1 7.144 0.020 . 2 . . . . A 14 ASN HD22 . 35008 1 116 . 1 . 1 14 14 ASN CA C 13 54.337 0.400 . 1 . . . . A 14 ASN CA . 35008 1 117 . 1 . 1 14 14 ASN N N 15 115.005 0.400 . 1 . . . . A 14 ASN N . 35008 1 118 . 1 . 1 14 14 ASN ND2 N 15 110.073 0.400 . 1 . . . . A 14 ASN ND2 . 35008 1 119 . 1 . 1 15 15 CYS H H 1 7.905 0.020 . 1 . . . . A 15 CYS H . 35008 1 120 . 1 . 1 15 15 CYS HA H 1 5.051 0.020 . 1 . . . . A 15 CYS HA . 35008 1 121 . 1 . 1 15 15 CYS HB2 H 1 3.297 0.020 . 2 . . . . A 15 CYS HB2 . 35008 1 122 . 1 . 1 15 15 CYS HB3 H 1 2.574 0.020 . 2 . . . . A 15 CYS HB3 . 35008 1 123 . 1 . 1 15 15 CYS CA C 13 53.636 0.400 . 1 . . . . A 15 CYS CA . 35008 1 124 . 1 . 1 15 15 CYS N N 15 118.191 0.400 . 1 . . . . A 15 CYS N . 35008 1 125 . 1 . 1 16 16 CYS H H 1 9.662 0.020 . 1 . . . . A 16 CYS H . 35008 1 126 . 1 . 1 16 16 CYS HA H 1 4.741 0.020 . 1 . . . . A 16 CYS HA . 35008 1 127 . 1 . 1 16 16 CYS HB2 H 1 3.168 0.020 . 2 . . . . A 16 CYS HB2 . 35008 1 128 . 1 . 1 16 16 CYS HB3 H 1 2.390 0.020 . 2 . . . . A 16 CYS HB3 . 35008 1 129 . 1 . 1 16 16 CYS N N 15 124.938 0.400 . 1 . . . . A 16 CYS N . 35008 1 130 . 1 . 1 17 17 PRO HA H 1 4.108 0.020 . 1 . . . . A 17 PRO HA . 35008 1 131 . 1 . 1 17 17 PRO HB2 H 1 1.780 0.020 . 2 . . . . A 17 PRO HB2 . 35008 1 132 . 1 . 1 17 17 PRO HB3 H 1 1.780 0.020 . 2 . . . . A 17 PRO HB3 . 35008 1 133 . 1 . 1 17 17 PRO HG2 H 1 2.005 0.020 . 2 . . . . A 17 PRO HG2 . 35008 1 134 . 1 . 1 17 17 PRO HG3 H 1 1.624 0.020 . 2 . . . . A 17 PRO HG3 . 35008 1 135 . 1 . 1 17 17 PRO HD2 H 1 3.798 0.020 . 2 . . . . A 17 PRO HD2 . 35008 1 136 . 1 . 1 17 17 PRO HD3 H 1 3.555 0.020 . 2 . . . . A 17 PRO HD3 . 35008 1 137 . 1 . 1 17 17 PRO CA C 13 63.213 0.400 . 1 . . . . A 17 PRO CA . 35008 1 138 . 1 . 1 17 17 PRO CD C 13 50.530 0.400 . 1 . . . . A 17 PRO CD . 35008 1 139 . 1 . 1 18 18 THR H H 1 8.657 0.020 . 1 . . . . A 18 THR H . 35008 1 140 . 1 . 1 18 18 THR HA H 1 4.481 0.020 . 1 . . . . A 18 THR HA . 35008 1 141 . 1 . 1 18 18 THR HB H 1 4.251 0.020 . 1 . . . . A 18 THR HB . 35008 1 142 . 1 . 1 18 18 THR HG1 H 1 4.475 0.020 . 1 . . . . A 18 THR HG1 . 35008 1 143 . 1 . 1 18 18 THR HG21 H 1 1.138 0.020 . 1 . . . . A 18 THR HG21 . 35008 1 144 . 1 . 1 18 18 THR HG22 H 1 1.138 0.020 . 1 . . . . A 18 THR HG22 . 35008 1 145 . 1 . 1 18 18 THR HG23 H 1 1.138 0.020 . 1 . . . . A 18 THR HG23 . 35008 1 146 . 1 . 1 18 18 THR CA C 13 60.202 0.400 . 1 . . . . A 18 THR CA . 35008 1 147 . 1 . 1 18 18 THR CB C 13 72.154 0.400 . 1 . . . . A 18 THR CB . 35008 1 148 . 1 . 1 18 18 THR N N 15 118.514 0.400 . 1 . . . . A 18 THR N . 35008 1 149 . 1 . 1 19 19 LYS H H 1 8.678 0.020 . 1 . . . . A 19 LYS H . 35008 1 150 . 1 . 1 19 19 LYS HA H 1 3.852 0.020 . 1 . . . . A 19 LYS HA . 35008 1 151 . 1 . 1 19 19 LYS HB2 H 1 1.810 0.020 . 2 . . . . A 19 LYS HB2 . 35008 1 152 . 1 . 1 19 19 LYS HB3 H 1 1.755 0.020 . 2 . . . . A 19 LYS HB3 . 35008 1 153 . 1 . 1 19 19 LYS HG2 H 1 1.376 0.020 . 2 . . . . A 19 LYS HG2 . 35008 1 154 . 1 . 1 19 19 LYS HG3 H 1 1.285 0.020 . 2 . . . . A 19 LYS HG3 . 35008 1 155 . 1 . 1 19 19 LYS HD2 H 1 1.622 0.020 . 2 . . . . A 19 LYS HD2 . 35008 1 156 . 1 . 1 19 19 LYS HD3 H 1 1.510 0.020 . 2 . . . . A 19 LYS HD3 . 35008 1 157 . 1 . 1 19 19 LYS HE2 H 1 2.888 0.020 . 2 . . . . A 19 LYS HE2 . 35008 1 158 . 1 . 1 19 19 LYS HE3 H 1 2.888 0.020 . 2 . . . . A 19 LYS HE3 . 35008 1 159 . 1 . 1 19 19 LYS HZ1 H 1 7.426 0.020 . 1 . . . . A 19 LYS HZ1 . 35008 1 160 . 1 . 1 19 19 LYS HZ2 H 1 7.426 0.020 . 1 . . . . A 19 LYS HZ2 . 35008 1 161 . 1 . 1 19 19 LYS HZ3 H 1 7.426 0.020 . 1 . . . . A 19 LYS HZ3 . 35008 1 162 . 1 . 1 19 19 LYS CA C 13 57.604 0.400 . 1 . . . . A 19 LYS CA . 35008 1 163 . 1 . 1 19 19 LYS N N 15 116.588 0.400 . 1 . . . . A 19 LYS N . 35008 1 164 . 1 . 1 19 19 LYS NZ N 15 102.331 0.400 . 1 . . . . A 19 LYS NZ . 35008 1 165 . 1 . 1 20 20 GLY H H 1 8.560 0.020 . 1 . . . . A 20 GLY H . 35008 1 166 . 1 . 1 20 20 GLY HA2 H 1 4.024 0.020 . 2 . . . . A 20 GLY HA2 . 35008 1 167 . 1 . 1 20 20 GLY HA3 H 1 3.595 0.020 . 2 . . . . A 20 GLY HA3 . 35008 1 168 . 1 . 1 20 20 GLY CA C 13 45.269 0.400 . 1 . . . . A 20 GLY CA . 35008 1 169 . 1 . 1 20 20 GLY N N 15 107.697 0.400 . 1 . . . . A 20 GLY N . 35008 1 170 . 1 . 1 21 21 ARG H H 1 7.763 0.020 . 1 . . . . A 21 ARG H . 35008 1 171 . 1 . 1 21 21 ARG HA H 1 4.373 0.020 . 1 . . . . A 21 ARG HA . 35008 1 172 . 1 . 1 21 21 ARG HB2 H 1 1.972 0.020 . 2 . . . . A 21 ARG HB2 . 35008 1 173 . 1 . 1 21 21 ARG HB3 H 1 1.920 0.020 . 2 . . . . A 21 ARG HB3 . 35008 1 174 . 1 . 1 21 21 ARG HG2 H 1 1.616 0.020 . 2 . . . . A 21 ARG HG2 . 35008 1 175 . 1 . 1 21 21 ARG HG3 H 1 1.616 0.020 . 2 . . . . A 21 ARG HG3 . 35008 1 176 . 1 . 1 21 21 ARG HD2 H 1 3.235 0.020 . 2 . . . . A 21 ARG HD2 . 35008 1 177 . 1 . 1 21 21 ARG HD3 H 1 3.041 0.020 . 2 . . . . A 21 ARG HD3 . 35008 1 178 . 1 . 1 21 21 ARG HE H 1 6.962 0.020 . 1 . . . . A 21 ARG HE . 35008 1 179 . 1 . 1 21 21 ARG HH21 H 1 6.655 0.020 . 2 . . . . A 21 ARG HH21 . 35008 1 180 . 1 . 1 21 21 ARG HH22 H 1 6.629 0.020 . 2 . . . . A 21 ARG HH22 . 35008 1 181 . 1 . 1 21 21 ARG CA C 13 55.807 0.400 . 1 . . . . A 21 ARG CA . 35008 1 182 . 1 . 1 21 21 ARG N N 15 120.171 0.400 . 1 . . . . A 21 ARG N . 35008 1 183 . 1 . 1 21 21 ARG NE N 15 120.404 0.400 . 1 . . . . A 21 ARG NE . 35008 1 184 . 1 . 1 21 21 ARG NH2 N 15 106.613 0.400 . 1 . . . . A 21 ARG NH2 . 35008 1 185 . 1 . 1 22 22 ASN H H 1 8.454 0.020 . 1 . . . . A 22 ASN H . 35008 1 186 . 1 . 1 22 22 ASN HA H 1 4.649 0.020 . 1 . . . . A 22 ASN HA . 35008 1 187 . 1 . 1 22 22 ASN HB2 H 1 2.856 0.020 . 2 . . . . A 22 ASN HB2 . 35008 1 188 . 1 . 1 22 22 ASN HB3 H 1 2.760 0.020 . 2 . . . . A 22 ASN HB3 . 35008 1 189 . 1 . 1 22 22 ASN HD21 H 1 7.484 0.020 . 2 . . . . A 22 ASN HD21 . 35008 1 190 . 1 . 1 22 22 ASN HD22 H 1 6.787 0.020 . 2 . . . . A 22 ASN HD22 . 35008 1 191 . 1 . 1 22 22 ASN CA C 13 52.921 0.400 . 1 . . . . A 22 ASN CA . 35008 1 192 . 1 . 1 22 22 ASN N N 15 116.058 0.400 . 1 . . . . A 22 ASN N . 35008 1 193 . 1 . 1 22 22 ASN ND2 N 15 111.536 0.400 . 1 . . . . A 22 ASN ND2 . 35008 1 194 . 1 . 1 23 23 ARG H H 1 7.378 0.020 . 1 . . . . A 23 ARG H . 35008 1 195 . 1 . 1 23 23 ARG HA H 1 4.573 0.020 . 1 . . . . A 23 ARG HA . 35008 1 196 . 1 . 1 23 23 ARG HB2 H 1 1.856 0.020 . 2 . . . . A 23 ARG HB2 . 35008 1 197 . 1 . 1 23 23 ARG HB3 H 1 1.656 0.020 . 2 . . . . A 23 ARG HB3 . 35008 1 198 . 1 . 1 23 23 ARG HG2 H 1 1.542 0.020 . 2 . . . . A 23 ARG HG2 . 35008 1 199 . 1 . 1 23 23 ARG HG3 H 1 1.542 0.020 . 2 . . . . A 23 ARG HG3 . 35008 1 200 . 1 . 1 23 23 ARG HD2 H 1 3.128 0.020 . 2 . . . . A 23 ARG HD2 . 35008 1 201 . 1 . 1 23 23 ARG HD3 H 1 3.128 0.020 . 2 . . . . A 23 ARG HD3 . 35008 1 202 . 1 . 1 23 23 ARG HE H 1 7.114 0.020 . 1 . . . . A 23 ARG HE . 35008 1 203 . 1 . 1 23 23 ARG CA C 13 54.069 0.400 . 1 . . . . A 23 ARG CA . 35008 1 204 . 1 . 1 23 23 ARG N N 15 120.447 0.400 . 1 . . . . A 23 ARG N . 35008 1 205 . 1 . 1 23 23 ARG NE N 15 120.180 0.400 . 1 . . . . A 23 ARG NE . 35008 1 206 . 1 . 1 24 24 GLY H H 1 8.784 0.020 . 1 . . . . A 24 GLY H . 35008 1 207 . 1 . 1 24 24 GLY HA2 H 1 3.756 0.020 . 2 . . . . A 24 GLY HA2 . 35008 1 208 . 1 . 1 24 24 GLY HA3 H 1 3.519 0.020 . 2 . . . . A 24 GLY HA3 . 35008 1 209 . 1 . 1 24 24 GLY CA C 13 45.207 0.400 . 1 . . . . A 24 GLY CA . 35008 1 210 . 1 . 1 24 24 GLY N N 15 110.171 0.400 . 1 . . . . A 24 GLY N . 35008 1 211 . 1 . 1 25 25 GLU H H 1 8.487 0.020 . 1 . . . . A 25 GLU H . 35008 1 212 . 1 . 1 25 25 GLU HA H 1 4.282 0.020 . 1 . . . . A 25 GLU HA . 35008 1 213 . 1 . 1 25 25 GLU HB2 H 1 1.849 0.020 . 2 . . . . A 25 GLU HB2 . 35008 1 214 . 1 . 1 25 25 GLU HB3 H 1 1.628 0.020 . 2 . . . . A 25 GLU HB3 . 35008 1 215 . 1 . 1 25 25 GLU HG2 H 1 2.078 0.020 . 2 . . . . A 25 GLU HG2 . 35008 1 216 . 1 . 1 25 25 GLU HG3 H 1 1.986 0.020 . 2 . . . . A 25 GLU HG3 . 35008 1 217 . 1 . 1 25 25 GLU CA C 13 55.041 0.400 . 1 . . . . A 25 GLU CA . 35008 1 218 . 1 . 1 25 25 GLU N N 15 116.164 0.400 . 1 . . . . A 25 GLU N . 35008 1 219 . 1 . 1 26 26 CYS H H 1 8.960 0.020 . 1 . . . . A 26 CYS H . 35008 1 220 . 1 . 1 26 26 CYS HA H 1 4.906 0.020 . 1 . . . . A 26 CYS HA . 35008 1 221 . 1 . 1 26 26 CYS HB2 H 1 2.572 0.020 . 2 . . . . A 26 CYS HB2 . 35008 1 222 . 1 . 1 26 26 CYS HB3 H 1 2.494 0.020 . 2 . . . . A 26 CYS HB3 . 35008 1 223 . 1 . 1 26 26 CYS CA C 13 54.103 0.400 . 1 . . . . A 26 CYS CA . 35008 1 224 . 1 . 1 26 26 CYS N N 15 121.772 0.400 . 1 . . . . A 26 CYS N . 35008 1 225 . 1 . 1 27 27 THR H H 1 8.540 0.020 . 1 . . . . A 27 THR H . 35008 1 226 . 1 . 1 27 27 THR HA H 1 4.373 0.020 . 1 . . . . A 27 THR HA . 35008 1 227 . 1 . 1 27 27 THR HB H 1 4.333 0.020 . 1 . . . . A 27 THR HB . 35008 1 228 . 1 . 1 27 27 THR HG21 H 1 1.207 0.020 . 1 . . . . A 27 THR HG21 . 35008 1 229 . 1 . 1 27 27 THR HG22 H 1 1.207 0.020 . 1 . . . . A 27 THR HG22 . 35008 1 230 . 1 . 1 27 27 THR HG23 H 1 1.207 0.020 . 1 . . . . A 27 THR HG23 . 35008 1 231 . 1 . 1 27 27 THR CB C 13 72.288 0.400 . 1 . . . . A 27 THR CB . 35008 1 232 . 1 . 1 27 27 THR N N 15 121.279 0.400 . 1 . . . . A 27 THR N . 35008 1 233 . 1 . 1 28 28 TRP H H 1 8.166 0.020 . 1 . . . . A 28 TRP H . 35008 1 234 . 1 . 1 28 28 TRP HA H 1 4.074 0.020 . 1 . . . . A 28 TRP HA . 35008 1 235 . 1 . 1 28 28 TRP HB2 H 1 3.321 0.020 . 2 . . . . A 28 TRP HB2 . 35008 1 236 . 1 . 1 28 28 TRP HB3 H 1 3.143 0.020 . 2 . . . . A 28 TRP HB3 . 35008 1 237 . 1 . 1 28 28 TRP HD1 H 1 7.299 0.020 . 1 . . . . A 28 TRP HD1 . 35008 1 238 . 1 . 1 28 28 TRP HE1 H 1 10.099 0.020 . 1 . . . . A 28 TRP HE1 . 35008 1 239 . 1 . 1 28 28 TRP HE3 H 1 7.423 0.020 . 1 . . . . A 28 TRP HE3 . 35008 1 240 . 1 . 1 28 28 TRP HZ2 H 1 7.418 0.020 . 1 . . . . A 28 TRP HZ2 . 35008 1 241 . 1 . 1 28 28 TRP HZ3 H 1 7.293 0.020 . 1 . . . . A 28 TRP HZ3 . 35008 1 242 . 1 . 1 28 28 TRP HH2 H 1 7.106 0.020 . 1 . . . . A 28 TRP HH2 . 35008 1 243 . 1 . 1 28 28 TRP CA C 13 57.765 0.400 . 1 . . . . A 28 TRP CA . 35008 1 244 . 1 . 1 28 28 TRP N N 15 119.404 0.400 . 1 . . . . A 28 TRP N . 35008 1 245 . 1 . 1 28 28 TRP NE1 N 15 129.449 0.400 . 1 . . . . A 28 TRP NE1 . 35008 1 246 . 1 . 1 29 29 ALA H H 1 6.640 0.020 . 1 . . . . A 29 ALA H . 35008 1 247 . 1 . 1 29 29 ALA HA H 1 3.855 0.020 . 1 . . . . A 29 ALA HA . 35008 1 248 . 1 . 1 29 29 ALA HB1 H 1 0.481 0.020 . 1 . . . . A 29 ALA HB1 . 35008 1 249 . 1 . 1 29 29 ALA HB2 H 1 0.481 0.020 . 1 . . . . A 29 ALA HB2 . 35008 1 250 . 1 . 1 29 29 ALA HB3 H 1 0.481 0.020 . 1 . . . . A 29 ALA HB3 . 35008 1 251 . 1 . 1 29 29 ALA CA C 13 50.799 0.400 . 1 . . . . A 29 ALA CA . 35008 1 252 . 1 . 1 29 29 ALA N N 15 121.474 0.400 . 1 . . . . A 29 ALA N . 35008 1 253 . 1 . 1 30 30 PHE H H 1 7.791 0.020 . 1 . . . . A 30 PHE H . 35008 1 254 . 1 . 1 30 30 PHE HA H 1 3.840 0.020 . 1 . . . . A 30 PHE HA . 35008 1 255 . 1 . 1 30 30 PHE HB2 H 1 3.602 0.020 . 2 . . . . A 30 PHE HB2 . 35008 1 256 . 1 . 1 30 30 PHE HB3 H 1 3.189 0.020 . 2 . . . . A 30 PHE HB3 . 35008 1 257 . 1 . 1 30 30 PHE HD1 H 1 7.223 0.020 . 1 . . . . A 30 PHE HD1 . 35008 1 258 . 1 . 1 30 30 PHE HD2 H 1 7.223 0.020 . 1 . . . . A 30 PHE HD2 . 35008 1 259 . 1 . 1 30 30 PHE HE1 H 1 7.328 0.020 . 1 . . . . A 30 PHE HE1 . 35008 1 260 . 1 . 1 30 30 PHE HE2 H 1 7.328 0.020 . 1 . . . . A 30 PHE HE2 . 35008 1 261 . 1 . 1 30 30 PHE CA C 13 59.200 0.400 . 1 . . . . A 30 PHE CA . 35008 1 262 . 1 . 1 30 30 PHE CB C 13 34.076 0.400 . 1 . . . . A 30 PHE CB . 35008 1 263 . 1 . 1 30 30 PHE N N 15 115.479 0.400 . 1 . . . . A 30 PHE N . 35008 1 264 . 1 . 1 31 31 LYS H H 1 6.477 0.020 . 1 . . . . A 31 LYS H . 35008 1 265 . 1 . 1 31 31 LYS HA H 1 5.105 0.020 . 1 . . . . A 31 LYS HA . 35008 1 266 . 1 . 1 31 31 LYS HB2 H 1 1.281 0.020 . 2 . . . . A 31 LYS HB2 . 35008 1 267 . 1 . 1 31 31 LYS HB3 H 1 1.207 0.020 . 2 . . . . A 31 LYS HB3 . 35008 1 268 . 1 . 1 31 31 LYS HG2 H 1 1.187 0.020 . 2 . . . . A 31 LYS HG2 . 35008 1 269 . 1 . 1 31 31 LYS HG3 H 1 1.046 0.020 . 2 . . . . A 31 LYS HG3 . 35008 1 270 . 1 . 1 31 31 LYS HD2 H 1 1.520 0.020 . 2 . . . . A 31 LYS HD2 . 35008 1 271 . 1 . 1 31 31 LYS HD3 H 1 1.611 0.020 . 2 . . . . A 31 LYS HD3 . 35008 1 272 . 1 . 1 31 31 LYS HE2 H 1 2.830 0.020 . 2 . . . . A 31 LYS HE2 . 35008 1 273 . 1 . 1 31 31 LYS HE3 H 1 2.830 0.020 . 2 . . . . A 31 LYS HE3 . 35008 1 274 . 1 . 1 31 31 LYS HZ1 H 1 7.415 0.020 . 1 . . . . A 31 LYS HZ1 . 35008 1 275 . 1 . 1 31 31 LYS HZ2 H 1 7.415 0.020 . 1 . . . . A 31 LYS HZ2 . 35008 1 276 . 1 . 1 31 31 LYS HZ3 H 1 7.415 0.020 . 1 . . . . A 31 LYS HZ3 . 35008 1 277 . 1 . 1 31 31 LYS CA C 13 53.724 0.400 . 1 . . . . A 31 LYS CA . 35008 1 278 . 1 . 1 31 31 LYS N N 15 113.363 0.400 . 1 . . . . A 31 LYS N . 35008 1 279 . 1 . 1 32 32 CYS H H 1 8.849 0.020 . 1 . . . . A 32 CYS H . 35008 1 280 . 1 . 1 32 32 CYS HA H 1 5.127 0.020 . 1 . . . . A 32 CYS HA . 35008 1 281 . 1 . 1 32 32 CYS HB2 H 1 3.155 0.020 . 2 . . . . A 32 CYS HB2 . 35008 1 282 . 1 . 1 32 32 CYS HB3 H 1 2.871 0.020 . 2 . . . . A 32 CYS HB3 . 35008 1 283 . 1 . 1 32 32 CYS CA C 13 53.933 0.400 . 1 . . . . A 32 CYS CA . 35008 1 284 . 1 . 1 32 32 CYS N N 15 121.400 0.400 . 1 . . . . A 32 CYS N . 35008 1 285 . 1 . 1 33 33 ASP H H 1 9.062 0.020 . 1 . . . . A 33 ASP H . 35008 1 286 . 1 . 1 33 33 ASP HA H 1 4.458 0.020 . 1 . . . . A 33 ASP HA . 35008 1 287 . 1 . 1 33 33 ASP HB2 H 1 2.476 0.020 . 2 . . . . A 33 ASP HB2 . 35008 1 288 . 1 . 1 33 33 ASP HB3 H 1 2.476 0.020 . 2 . . . . A 33 ASP HB3 . 35008 1 289 . 1 . 1 33 33 ASP CA C 13 55.190 0.400 . 1 . . . . A 33 ASP CA . 35008 1 290 . 1 . 1 33 33 ASP N N 15 131.701 0.400 . 1 . . . . A 33 ASP N . 35008 1 stop_ save_