data_34756 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34756 _Entry.Title ; Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, monomeric form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-21 _Entry.Accession_date 2022-09-21 _Entry.Last_release_date 2022-10-26 _Entry.Original_release_date 2022-10-26 _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 P. Mironov P. A. . . 34756 2 O. Reznikova O. V. . . 34756 3 A. Paramonov A. S. . . 34756 4 Z. Shenkarev Z. O. . . 34756 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34756 BETA-HAIRPIN . 34756 MONOMER . 34756 PROTEIN . 34756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 34756 '15N chemical shifts' 21 34756 '1H chemical shifts' 113 34756 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 . . 2023-10-16 . original BMRB . 34756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8B4R 'BMRB Entry Tracking System' 34756 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34756 _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 ; Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, monomeric form ; _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 P. Mironov P. A. . . 34756 1 2 A. Paramonov A. S. . . 34756 1 3 O. Reznikova O. V. . . 34756 1 4 Z. Shenkarev Z. O. . . 34756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34756 _Assembly.ID 1 _Assembly.Name 'BRICHOS domain-containing protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 . . . . . . 34756 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 5 5 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 34756 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 34756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34756 _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 ; SPRVCIRVCRNGVCYRRCWG ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2388.888 _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 . SER . 34756 1 2 . PRO . 34756 1 3 . ARG . 34756 1 4 . VAL . 34756 1 5 . CYS . 34756 1 6 . ILE . 34756 1 7 . ARG . 34756 1 8 . VAL . 34756 1 9 . CYS . 34756 1 10 . ARG . 34756 1 11 . ASN . 34756 1 12 . GLY . 34756 1 13 . VAL . 34756 1 14 . CYS . 34756 1 15 . TYR . 34756 1 16 . ARG . 34756 1 17 . ARG . 34756 1 18 . CYS . 34756 1 19 . TRP . 34756 1 20 . GLY . 34756 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 . SER 1 1 34756 1 . PRO 2 2 34756 1 . ARG 3 3 34756 1 . VAL 4 4 34756 1 . CYS 5 5 34756 1 . ILE 6 6 34756 1 . ARG 7 7 34756 1 . VAL 8 8 34756 1 . CYS 9 9 34756 1 . ARG 10 10 34756 1 . ASN 11 11 34756 1 . GLY 12 12 34756 1 . VAL 13 13 34756 1 . CYS 14 14 34756 1 . TYR 15 15 34756 1 . ARG 16 16 34756 1 . ARG 17 17 34756 1 . CYS 18 18 34756 1 . TRP 19 19 34756 1 . GLY 20 20 34756 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 34756 _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 . 283909 organism . 'Capitella teleta' 'segmented worms' . . Eukaryota Metazoa Capitella teleta . . . . . . . . . . . CAPTEDRAFT_185237 . 34756 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 34756 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . plasmid . . pET . . . 34756 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34756 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.07 mM [U-15N] capitellacin, 5 % [U-99% 2H] D2O, 14 mM DPC, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 capitellacin [U-15N] . . 1 $entity_1 . . 0.07 . . mM . . . . 34756 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 34756 1 3 DPC 'natural abundance' . . . . . . 14 . . mM . . . . 34756 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34756 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.84 mM capitellacin, 10 % [U-99% 2H] D2O, 100 % water, 168 mM DPC, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 capitellacin 'natural abundance' . . 1 $entity_1 . . 0.84 . . mM . . . . 34756 2 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 34756 2 3 DPC 'natural abundance' . . . . . . 168 . . mM . . . . 34756 2 4 water 'natural abundance' . . . . . . 100 . . % . . . . 34756 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 34756 _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' 0.001 . M 34756 1 pH 5.4 . pH 34756 1 pressure 1 . atm 34756 1 temperature 318 . K 34756 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34756 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34756 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34756 1 'structure calculation' . 34756 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34756 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34756 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34756 2 'peak picking' . 34756 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34756 _Software.ID 3 _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' . . 34756 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34756 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 34756 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34756 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34756 _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 III' . 800 . . . 34756 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34756 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 34756 _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 NOESY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34756 1 2 '2D TOCSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34756 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34756 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34756 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34756 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34756 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34756 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 34756 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TMS 'methyl carbons' . . . . ppm 2.6 external indirect 0.251449530 . . . . . 34756 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34756 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0.000 external indirect 0.101329118 . . . . . 34756 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 34756 _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 NOESY' . . . 34756 1 2 '2D TOCSY' . . . 34756 1 3 '2D 1H-13C HSQC aliphatic' . . . 34756 1 4 '2D 1H-13C HSQC aromatic' . . . 34756 1 5 '3D 1H-15N NOESY' . . . 34756 1 6 '3D HCCH-TOCSY' . . . 34756 1 7 '3D 1H-13C NOESY' . . . 34756 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 SER HA H 1 4.033 0.020 . 1 . . . . A 1 SER HA . 34756 1 2 . 1 . 1 1 1 SER HB2 H 1 3.873 0.020 . 2 . . . . A 1 SER HB2 . 34756 1 3 . 1 . 1 1 1 SER HB3 H 1 3.707 0.020 . 2 . . . . A 1 SER HB3 . 34756 1 4 . 1 . 1 2 2 PRO HA H 1 4.751 0.020 . 1 . . . . A 2 PRO HA . 34756 1 5 . 1 . 1 2 2 PRO HB2 H 1 2.203 0.020 . 2 . . . . A 2 PRO HB2 . 34756 1 6 . 1 . 1 2 2 PRO HB3 H 1 1.810 0.020 . 2 . . . . A 2 PRO HB3 . 34756 1 7 . 1 . 1 2 2 PRO HG2 H 1 1.962 0.020 . 2 . . . . A 2 PRO HG2 . 34756 1 8 . 1 . 1 2 2 PRO HG3 H 1 1.962 0.020 . 2 . . . . A 2 PRO HG3 . 34756 1 9 . 1 . 1 2 2 PRO CB C 13 34.447 0.400 . 1 . . . . A 2 PRO CB . 34756 1 10 . 1 . 1 2 2 PRO CG C 13 29.483 0.400 . 1 . . . . A 2 PRO CG . 34756 1 11 . 1 . 1 3 3 ARG H H 1 8.190 0.020 . 1 . . . . A 3 ARG H . 34756 1 12 . 1 . 1 3 3 ARG HA H 1 4.766 0.020 . 1 . . . . A 3 ARG HA . 34756 1 13 . 1 . 1 3 3 ARG HG3 H 1 1.666 0.020 . 2 . . . . A 3 ARG HG3 . 34756 1 14 . 1 . 1 3 3 ARG HE H 1 7.351 0.020 . 1 . . . . A 3 ARG HE . 34756 1 15 . 1 . 1 3 3 ARG CG C 13 29.497 0.400 . 1 . . . . A 3 ARG CG . 34756 1 16 . 1 . 1 3 3 ARG N N 15 121.630 0.400 . 1 . . . . A 3 ARG N . 34756 1 17 . 1 . 1 4 4 VAL H H 1 8.374 0.020 . 1 . . . . A 4 VAL H . 34756 1 18 . 1 . 1 4 4 VAL HA H 1 5.351 0.020 . 1 . . . . A 4 VAL HA . 34756 1 19 . 1 . 1 4 4 VAL HB H 1 2.079 0.020 . 1 . . . . A 4 VAL HB . 34756 1 20 . 1 . 1 4 4 VAL HG11 H 1 0.981 0.020 . 2 . . . . A 4 VAL HG11 . 34756 1 21 . 1 . 1 4 4 VAL HG12 H 1 0.981 0.020 . 2 . . . . A 4 VAL HG12 . 34756 1 22 . 1 . 1 4 4 VAL HG13 H 1 0.981 0.020 . 2 . . . . A 4 VAL HG13 . 34756 1 23 . 1 . 1 4 4 VAL HG21 H 1 1.069 0.020 . 2 . . . . A 4 VAL HG21 . 34756 1 24 . 1 . 1 4 4 VAL HG22 H 1 1.069 0.020 . 2 . . . . A 4 VAL HG22 . 34756 1 25 . 1 . 1 4 4 VAL HG23 H 1 1.069 0.020 . 2 . . . . A 4 VAL HG23 . 34756 1 26 . 1 . 1 4 4 VAL CB C 13 36.784 0.400 . 1 . . . . A 4 VAL CB . 34756 1 27 . 1 . 1 4 4 VAL CG1 C 13 23.950 0.400 . 2 . . . . A 4 VAL CG1 . 34756 1 28 . 1 . 1 4 4 VAL CG2 C 13 23.332 0.400 . 2 . . . . A 4 VAL CG2 . 34756 1 29 . 1 . 1 4 4 VAL N N 15 120.113 0.400 . 1 . . . . A 4 VAL N . 34756 1 30 . 1 . 1 5 5 CYS H H 1 8.431 0.020 . 1 . . . . A 5 CYS H . 34756 1 31 . 1 . 1 5 5 CYS HA H 1 5.638 0.020 . 1 . . . . A 5 CYS HA . 34756 1 32 . 1 . 1 5 5 CYS HB2 H 1 2.640 0.020 . 2 . . . . A 5 CYS HB2 . 34756 1 33 . 1 . 1 5 5 CYS HB3 H 1 3.027 0.020 . 2 . . . . A 5 CYS HB3 . 34756 1 34 . 1 . 1 5 5 CYS CB C 13 50.739 0.400 . 1 . . . . A 5 CYS CB . 34756 1 35 . 1 . 1 5 5 CYS N N 15 122.899 0.400 . 1 . . . . A 5 CYS N . 34756 1 36 . 1 . 1 6 6 ILE H H 1 8.958 0.020 . 1 . . . . A 6 ILE H . 34756 1 37 . 1 . 1 6 6 ILE HA H 1 5.242 0.020 . 1 . . . . A 6 ILE HA . 34756 1 38 . 1 . 1 6 6 ILE HB H 1 1.823 0.020 . 1 . . . . A 6 ILE HB . 34756 1 39 . 1 . 1 6 6 ILE CB C 13 33.830 0.400 . 1 . . . . A 6 ILE CB . 34756 1 40 . 1 . 1 6 6 ILE N N 15 118.967 0.400 . 1 . . . . A 6 ILE N . 34756 1 41 . 1 . 1 7 7 ARG H H 1 8.182 0.020 . 1 . . . . A 7 ARG H . 34756 1 42 . 1 . 1 7 7 ARG HA H 1 5.387 0.020 . 1 . . . . A 7 ARG HA . 34756 1 43 . 1 . 1 7 7 ARG HB2 H 1 1.516 0.020 . 2 . . . . A 7 ARG HB2 . 34756 1 44 . 1 . 1 7 7 ARG HB3 H 1 1.797 0.020 . 2 . . . . A 7 ARG HB3 . 34756 1 45 . 1 . 1 7 7 ARG HD2 H 1 3.092 0.020 . 2 . . . . A 7 ARG HD2 . 34756 1 46 . 1 . 1 7 7 ARG HD3 H 1 3.092 0.020 . 2 . . . . A 7 ARG HD3 . 34756 1 47 . 1 . 1 7 7 ARG CB C 13 34.421 0.400 . 1 . . . . A 7 ARG CB . 34756 1 48 . 1 . 1 7 7 ARG CD C 13 46.022 0.400 . 1 . . . . A 7 ARG CD . 34756 1 49 . 1 . 1 7 7 ARG N N 15 125.385 0.400 . 1 . . . . A 7 ARG N . 34756 1 50 . 1 . 1 8 8 VAL H H 1 8.776 0.020 . 1 . . . . A 8 VAL H . 34756 1 51 . 1 . 1 8 8 VAL HA H 1 5.334 0.020 . 1 . . . . A 8 VAL HA . 34756 1 52 . 1 . 1 8 8 VAL HB H 1 2.047 0.020 . 1 . . . . A 8 VAL HB . 34756 1 53 . 1 . 1 8 8 VAL HG11 H 1 0.968 0.020 . 2 . . . . A 8 VAL HG11 . 34756 1 54 . 1 . 1 8 8 VAL HG12 H 1 0.968 0.020 . 2 . . . . A 8 VAL HG12 . 34756 1 55 . 1 . 1 8 8 VAL HG13 H 1 0.968 0.020 . 2 . . . . A 8 VAL HG13 . 34756 1 56 . 1 . 1 8 8 VAL HG21 H 1 1.049 0.020 . 2 . . . . A 8 VAL HG21 . 34756 1 57 . 1 . 1 8 8 VAL HG22 H 1 1.049 0.020 . 2 . . . . A 8 VAL HG22 . 34756 1 58 . 1 . 1 8 8 VAL HG23 H 1 1.049 0.020 . 2 . . . . A 8 VAL HG23 . 34756 1 59 . 1 . 1 8 8 VAL CB C 13 37.322 0.400 . 1 . . . . A 8 VAL CB . 34756 1 60 . 1 . 1 8 8 VAL CG1 C 13 22.929 0.400 . 2 . . . . A 8 VAL CG1 . 34756 1 61 . 1 . 1 8 8 VAL CG2 C 13 23.359 0.400 . 2 . . . . A 8 VAL CG2 . 34756 1 62 . 1 . 1 8 8 VAL N N 15 123.366 0.400 . 1 . . . . A 8 VAL N . 34756 1 63 . 1 . 1 9 9 CYS H H 1 8.751 0.020 . 1 . . . . A 9 CYS H . 34756 1 64 . 1 . 1 9 9 CYS HA H 1 5.806 0.020 . 1 . . . . A 9 CYS HA . 34756 1 65 . 1 . 1 9 9 CYS HB2 H 1 2.729 0.020 . 2 . . . . A 9 CYS HB2 . 34756 1 66 . 1 . 1 9 9 CYS HB3 H 1 3.127 0.020 . 2 . . . . A 9 CYS HB3 . 34756 1 67 . 1 . 1 9 9 CYS CB C 13 39.684 0.400 . 1 . . . . A 9 CYS CB . 34756 1 68 . 1 . 1 9 9 CYS N N 15 123.949 0.400 . 1 . . . . A 9 CYS N . 34756 1 69 . 1 . 1 10 10 ARG H H 1 9.025 0.020 . 1 . . . . A 10 ARG H . 34756 1 70 . 1 . 1 10 10 ARG HA H 1 4.517 0.020 . 1 . . . . A 10 ARG HA . 34756 1 71 . 1 . 1 10 10 ARG HB2 H 1 1.836 0.020 . 2 . . . . A 10 ARG HB2 . 34756 1 72 . 1 . 1 10 10 ARG HB3 H 1 1.681 0.020 . 2 . . . . A 10 ARG HB3 . 34756 1 73 . 1 . 1 10 10 ARG HG2 H 1 1.584 0.020 . 2 . . . . A 10 ARG HG2 . 34756 1 74 . 1 . 1 10 10 ARG HG3 H 1 1.542 0.020 . 2 . . . . A 10 ARG HG3 . 34756 1 75 . 1 . 1 10 10 ARG HD2 H 1 3.148 0.020 . 2 . . . . A 10 ARG HD2 . 34756 1 76 . 1 . 1 10 10 ARG HD3 H 1 3.148 0.020 . 2 . . . . A 10 ARG HD3 . 34756 1 77 . 1 . 1 10 10 ARG HE H 1 7.719 0.020 . 1 . . . . A 10 ARG HE . 34756 1 78 . 1 . 1 10 10 ARG CB C 13 35.522 0.400 . 1 . . . . A 10 ARG CB . 34756 1 79 . 1 . 1 10 10 ARG CG C 13 29.451 0.400 . 1 . . . . A 10 ARG CG . 34756 1 80 . 1 . 1 10 10 ARG CD C 13 45.651 0.400 . 1 . . . . A 10 ARG CD . 34756 1 81 . 1 . 1 10 10 ARG N N 15 122.022 0.400 . 1 . . . . A 10 ARG N . 34756 1 82 . 1 . 1 11 11 ASN H H 1 9.544 0.020 . 1 . . . . A 11 ASN H . 34756 1 83 . 1 . 1 11 11 ASN HA H 1 4.374 0.020 . 1 . . . . A 11 ASN HA . 34756 1 84 . 1 . 1 11 11 ASN HD21 H 1 7.621 0.020 . 2 . . . . A 11 ASN HD21 . 34756 1 85 . 1 . 1 11 11 ASN HD22 H 1 6.874 0.020 . 2 . . . . A 11 ASN HD22 . 34756 1 86 . 1 . 1 11 11 ASN N N 15 124.695 0.400 . 1 . . . . A 11 ASN N . 34756 1 87 . 1 . 1 11 11 ASN ND2 N 15 112.555 0.400 . 1 . . . . A 11 ASN ND2 . 34756 1 88 . 1 . 1 12 12 GLY H H 1 8.621 0.020 . 1 . . . . A 12 GLY H . 34756 1 89 . 1 . 1 12 12 GLY N N 15 103.690 0.400 . 1 . . . . A 12 GLY N . 34756 1 90 . 1 . 1 13 13 VAL H H 1 7.722 0.020 . 1 . . . . A 13 VAL H . 34756 1 91 . 1 . 1 13 13 VAL HA H 1 4.201 0.020 . 1 . . . . A 13 VAL HA . 34756 1 92 . 1 . 1 13 13 VAL HB H 1 2.056 0.020 . 1 . . . . A 13 VAL HB . 34756 1 93 . 1 . 1 13 13 VAL HG11 H 1 0.913 0.020 . 2 . . . . A 13 VAL HG11 . 34756 1 94 . 1 . 1 13 13 VAL HG12 H 1 0.913 0.020 . 2 . . . . A 13 VAL HG12 . 34756 1 95 . 1 . 1 13 13 VAL HG13 H 1 0.913 0.020 . 2 . . . . A 13 VAL HG13 . 34756 1 96 . 1 . 1 13 13 VAL HG21 H 1 0.781 0.020 . 2 . . . . A 13 VAL HG21 . 34756 1 97 . 1 . 1 13 13 VAL HG22 H 1 0.781 0.020 . 2 . . . . A 13 VAL HG22 . 34756 1 98 . 1 . 1 13 13 VAL HG23 H 1 0.781 0.020 . 2 . . . . A 13 VAL HG23 . 34756 1 99 . 1 . 1 13 13 VAL CA C 13 63.547 0.400 . 1 . . . . A 13 VAL CA . 34756 1 100 . 1 . 1 13 13 VAL CB C 13 35.871 0.400 . 1 . . . . A 13 VAL CB . 34756 1 101 . 1 . 1 13 13 VAL CG1 C 13 22.894 0.400 . 2 . . . . A 13 VAL CG1 . 34756 1 102 . 1 . 1 13 13 VAL CG2 C 13 17.563 0.400 . 2 . . . . A 13 VAL CG2 . 34756 1 103 . 1 . 1 13 13 VAL N N 15 122.142 0.400 . 1 . . . . A 13 VAL N . 34756 1 104 . 1 . 1 14 14 CYS H H 1 8.296 0.020 . 1 . . . . A 14 CYS H . 34756 1 105 . 1 . 1 14 14 CYS HA H 1 5.486 0.020 . 1 . . . . A 14 CYS HA . 34756 1 106 . 1 . 1 14 14 CYS HB2 H 1 2.892 0.020 . 2 . . . . A 14 CYS HB2 . 34756 1 107 . 1 . 1 14 14 CYS HB3 H 1 2.504 0.020 . 2 . . . . A 14 CYS HB3 . 34756 1 108 . 1 . 1 14 14 CYS CB C 13 49.626 0.400 . 1 . . . . A 14 CYS CB . 34756 1 109 . 1 . 1 14 14 CYS N N 15 121.772 0.400 . 1 . . . . A 14 CYS N . 34756 1 110 . 1 . 1 15 15 TYR H H 1 9.165 0.020 . 1 . . . . A 15 TYR H . 34756 1 111 . 1 . 1 15 15 TYR HA H 1 4.690 0.020 . 1 . . . . A 15 TYR HA . 34756 1 112 . 1 . 1 15 15 TYR HB2 H 1 2.937 0.020 . 2 . . . . A 15 TYR HB2 . 34756 1 113 . 1 . 1 15 15 TYR HB3 H 1 2.789 0.020 . 2 . . . . A 15 TYR HB3 . 34756 1 114 . 1 . 1 15 15 TYR HD1 H 1 7.048 0.020 . 1 . . . . A 15 TYR HD1 . 34756 1 115 . 1 . 1 15 15 TYR HD2 H 1 7.048 0.020 . 1 . . . . A 15 TYR HD2 . 34756 1 116 . 1 . 1 15 15 TYR HE1 H 1 6.695 0.020 . 1 . . . . A 15 TYR HE1 . 34756 1 117 . 1 . 1 15 15 TYR HE2 H 1 6.695 0.020 . 1 . . . . A 15 TYR HE2 . 34756 1 118 . 1 . 1 15 15 TYR CB C 13 43.325 0.400 . 1 . . . . A 15 TYR CB . 34756 1 119 . 1 . 1 15 15 TYR N N 15 123.633 0.400 . 1 . . . . A 15 TYR N . 34756 1 120 . 1 . 1 16 16 ARG H H 1 8.396 0.020 . 1 . . . . A 16 ARG H . 34756 1 121 . 1 . 1 16 16 ARG HA H 1 5.427 0.020 . 1 . . . . A 16 ARG HA . 34756 1 122 . 1 . 1 16 16 ARG HB2 H 1 1.496 0.020 . 2 . . . . A 16 ARG HB2 . 34756 1 123 . 1 . 1 16 16 ARG HB3 H 1 1.697 0.020 . 2 . . . . A 16 ARG HB3 . 34756 1 124 . 1 . 1 16 16 ARG HG2 H 1 1.402 0.020 . 2 . . . . A 16 ARG HG2 . 34756 1 125 . 1 . 1 16 16 ARG HG3 H 1 1.519 0.020 . 2 . . . . A 16 ARG HG3 . 34756 1 126 . 1 . 1 16 16 ARG CB C 13 35.764 0.400 . 1 . . . . A 16 ARG CB . 34756 1 127 . 1 . 1 16 16 ARG N N 15 123.531 0.400 . 1 . . . . A 16 ARG N . 34756 1 128 . 1 . 1 17 17 ARG H H 1 8.466 0.020 . 1 . . . . A 17 ARG H . 34756 1 129 . 1 . 1 17 17 ARG HA H 1 4.342 0.020 . 1 . . . . A 17 ARG HA . 34756 1 130 . 1 . 1 17 17 ARG HB3 H 1 1.017 0.020 . 2 . . . . A 17 ARG HB3 . 34756 1 131 . 1 . 1 17 17 ARG HG2 H 1 1.270 0.020 . 2 . . . . A 17 ARG HG2 . 34756 1 132 . 1 . 1 17 17 ARG HG3 H 1 1.202 0.020 . 2 . . . . A 17 ARG HG3 . 34756 1 133 . 1 . 1 17 17 ARG HD2 H 1 2.996 0.020 . 2 . . . . A 17 ARG HD2 . 34756 1 134 . 1 . 1 17 17 ARG HD3 H 1 2.996 0.020 . 2 . . . . A 17 ARG HD3 . 34756 1 135 . 1 . 1 17 17 ARG HE H 1 7.394 0.020 . 1 . . . . A 17 ARG HE . 34756 1 136 . 1 . 1 17 17 ARG CG C 13 29.403 0.400 . 1 . . . . A 17 ARG CG . 34756 1 137 . 1 . 1 17 17 ARG CD C 13 46.056 0.400 . 1 . . . . A 17 ARG CD . 34756 1 138 . 1 . 1 17 17 ARG N N 15 125.095 0.400 . 1 . . . . A 17 ARG N . 34756 1 139 . 1 . 1 17 17 ARG NE N 15 84.913 0.400 . 1 . . . . A 17 ARG NE . 34756 1 140 . 1 . 1 18 18 CYS H H 1 8.263 0.020 . 1 . . . . A 18 CYS H . 34756 1 141 . 1 . 1 18 18 CYS HA H 1 5.709 0.020 . 1 . . . . A 18 CYS HA . 34756 1 142 . 1 . 1 18 18 CYS HB2 H 1 2.781 0.020 . 2 . . . . A 18 CYS HB2 . 34756 1 143 . 1 . 1 18 18 CYS HB3 H 1 2.781 0.020 . 2 . . . . A 18 CYS HB3 . 34756 1 144 . 1 . 1 18 18 CYS CB C 13 50.898 0.400 . 1 . . . . A 18 CYS CB . 34756 1 145 . 1 . 1 18 18 CYS N N 15 120.408 0.400 . 1 . . . . A 18 CYS N . 34756 1 146 . 1 . 1 19 19 TRP H H 1 9.288 0.020 . 1 . . . . A 19 TRP H . 34756 1 147 . 1 . 1 19 19 TRP HA H 1 4.808 0.020 . 1 . . . . A 19 TRP HA . 34756 1 148 . 1 . 1 19 19 TRP HB2 H 1 3.241 0.020 . 2 . . . . A 19 TRP HB2 . 34756 1 149 . 1 . 1 19 19 TRP HB3 H 1 3.042 0.020 . 2 . . . . A 19 TRP HB3 . 34756 1 150 . 1 . 1 19 19 TRP HD1 H 1 7.357 0.020 . 1 . . . . A 19 TRP HD1 . 34756 1 151 . 1 . 1 19 19 TRP HE1 H 1 10.216 0.020 . 1 . . . . A 19 TRP HE1 . 34756 1 152 . 1 . 1 19 19 TRP HE3 H 1 7.501 0.020 . 1 . . . . A 19 TRP HE3 . 34756 1 153 . 1 . 1 19 19 TRP HZ2 H 1 7.260 0.020 . 1 . . . . A 19 TRP HZ2 . 34756 1 154 . 1 . 1 19 19 TRP HZ3 H 1 6.878 0.020 . 1 . . . . A 19 TRP HZ3 . 34756 1 155 . 1 . 1 19 19 TRP HH2 H 1 6.800 0.020 . 1 . . . . A 19 TRP HH2 . 34756 1 156 . 1 . 1 19 19 TRP CB C 13 34.971 0.400 . 1 . . . . A 19 TRP CB . 34756 1 157 . 1 . 1 19 19 TRP N N 15 123.136 0.400 . 1 . . . . A 19 TRP N . 34756 1 158 . 1 . 1 19 19 TRP NE1 N 15 129.469 0.400 . 1 . . . . A 19 TRP NE1 . 34756 1 159 . 1 . 1 20 20 GLY H H 1 8.314 0.020 . 1 . . . . A 20 GLY H . 34756 1 160 . 1 . 1 20 20 GLY HA2 H 1 4.060 0.020 . 2 . . . . A 20 GLY HA2 . 34756 1 161 . 1 . 1 20 20 GLY HA3 H 1 3.517 0.020 . 2 . . . . A 20 GLY HA3 . 34756 1 162 . 1 . 1 20 20 GLY CA C 13 48.362 0.400 . 1 . . . . A 20 GLY CA . 34756 1 163 . 1 . 1 20 20 GLY N N 15 116.996 0.400 . 1 . . . . A 20 GLY N . 34756 1 stop_ save_