data_34558 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34558 _Entry.Title ; Capra hircus Cathelicidin-1 (dodecylphosphocholine) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-10 _Entry.Accession_date 2020-09-10 _Entry.Last_release_date 2020-10-05 _Entry.Original_release_date 2020-10-05 _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 M. Myshkin M. Y. . . 34558 2 P. Mironov P. . . . 34558 3 Z. Shenkarev Z. O. . . 34558 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34558 PROTEIN . 34558 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34558 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 29 34558 '1H chemical shifts' 178 34558 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-03-24 2020-09-10 update BMRB 'update entry citation' 34558 1 . . 2021-09-07 2020-09-10 original author 'original release' 34558 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ACB 'BMRB Entry Tracking System' 34558 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34558 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34484167 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dodecapeptide Cathelicidins of Cetartiodactyla: Structure, Mechanism of Antimicrobial Action, and Synergistic Interaction With Other Cathelicidins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Microbiol.' _Citation.Journal_name_full 'Frontiers in microbiology' _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1664-302X _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 725526 _Citation.Page_last 725526 _Citation.Year 2021 _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 Ilia Bolosov I. A. . . 34558 1 2 Pavel Panteleev P. V. . . 34558 1 3 Sergei Sychev S. V. . . 34558 1 4 Stanislav Sukhanov S. V. . . 34558 1 5 Pavel Mironov P. A. . . 34558 1 6 'Mikhail Yu' Myshkin M. Y. . . 34558 1 7 Zakhar Shenkarev Z. O. . . 34558 1 8 Tatiana Ovchinnikova T. V. . . 34558 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34558 _Assembly.ID 1 _Assembly.Name 'Capra hircus Cathelicidin-1 (dodecylphosphocholine)' _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 . . . . . . 34558 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34558 1 3 unit_3 1 $entity_1 C C yes . . . . . . 34558 1 4 unit_4 1 $entity_1 D D yes . . . . . . 34558 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 3 3 SG . 2 . 1 CYS 11 11 SG . . . . . . . . . . . . 34558 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 2 . 1 CYS 3 3 SG . . . . . . . . . . . . 34558 1 3 disulfide single . 3 . 1 CYS 3 3 SG . 4 . 1 CYS 11 11 SG . . . . . . . . . . . . 34558 1 4 disulfide single . 3 . 1 CYS 11 11 SG . 4 . 1 CYS 3 3 SG . . . . . . . . . . . . 34558 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34558 _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,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RICQFVLIRVCR ; _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 12 _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 1508.920 _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 11 ARG . 34558 1 2 12 ILE . 34558 1 3 13 CYS . 34558 1 4 14 GLN . 34558 1 5 15 PHE . 34558 1 6 16 VAL . 34558 1 7 17 LEU . 34558 1 8 18 ILE . 34558 1 9 19 ARG . 34558 1 10 20 VAL . 34558 1 11 21 CYS . 34558 1 12 22 ARG . 34558 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 . ARG 1 1 34558 1 . ILE 2 2 34558 1 . CYS 3 3 34558 1 . GLN 4 4 34558 1 . PHE 5 5 34558 1 . VAL 6 6 34558 1 . LEU 7 7 34558 1 . ILE 8 8 34558 1 . ARG 9 9 34558 1 . VAL 10 10 34558 1 . CYS 11 11 34558 1 . ARG 12 12 34558 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 34558 _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 . 9925 organism . 'Capra hircus' goat . . Eukaryota Metazoa Capra hircus . . . . . . . . . . . . . 34558 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 34558 _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' . . 562 Escherichia coli . . . . . . . . . . 34558 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34558 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.96 mM 15 Capra hircus Cathelicidin-1, 1.6 % [U-99% 2H] 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 'Capra hircus Cathelicidin-1' [U-15N] . . 1 $entity_1 . . 0.96 . . mM . . . . 34558 1 2 DPC '[U-99% 2H]' . . . . . . 1.6 . . % . . . . 34558 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34558 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.336 mM Capra hircus Cathelicidin-1 (dodecylphosphocholine), 1.6 % [U-99% 2H] 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 DPC '[U-99% 2H]' . . . . . . 1.6 . . % . . . . 34558 2 2 'Capra hircus Cathelicidin-1 (dodecylphosphocholine)' 'natural abundance' . . 1 $entity_1 . . 0.336 . . mM . . . . 34558 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 34558 _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' 0.01 . mM 34558 1 pH 4.0 . pH 34558 1 pressure 1 . atm 34558 1 temperature 313 . K 34558 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34558 _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' . . 34558 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34558 1 'structure calculation' . 34558 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34558 _Software.ID 2 _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' . . 34558 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34558 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34558 _Software.ID 3 _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' . . 34558 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34558 3 'peak picking' . 34558 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 34558 _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 34558 _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 34558 _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 . . . 34558 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34558 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 34558 _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 NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34558 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34558 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34558 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34558 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 34558 _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 H 1 water 'methyl protons' . . . . ppm 4.7 internal direct 1.0 . . . . . 34558 1 N 15 'ammonium chloride' 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34558 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 34558 _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 NOESY' . . . 34558 1 2 '2D 1H-1H TOCSY' . . . 34558 1 3 '2D 1H-15N HSQC' . . . 34558 1 4 '3D 1H-15N NOESY' . . . 34558 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 ARG HA H 1 4.275 0.000 . 1 . . . . A 11 ARG HA . 34558 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.835 0.000 . 2 . . . . A 11 ARG HB2 . 34558 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.835 0.000 . 2 . . . . A 11 ARG HB3 . 34558 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.596 0.000 . 2 . . . . A 11 ARG HG2 . 34558 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.596 0.000 . 2 . . . . A 11 ARG HG3 . 34558 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.152 0.000 . 2 . . . . A 11 ARG HD2 . 34558 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.152 0.000 . 2 . . . . A 11 ARG HD3 . 34558 1 8 . 1 . 1 1 1 ARG HE H 1 7.544 0.000 . 1 . . . . A 11 ARG HE . 34558 1 9 . 1 . 1 1 1 ARG NE N 15 84.851 0.000 . 1 . . . . A 11 ARG NE . 34558 1 10 . 1 . 1 2 2 ILE H H 1 9.033 0.000 . 1 . . . . A 12 ILE H . 34558 1 11 . 1 . 1 2 2 ILE HA H 1 4.497 0.000 . 1 . . . . A 12 ILE HA . 34558 1 12 . 1 . 1 2 2 ILE HB H 1 1.871 0.000 . 1 . . . . A 12 ILE HB . 34558 1 13 . 1 . 1 2 2 ILE HG21 H 1 0.937 0.000 . 1 . . . . A 12 ILE HG21 . 34558 1 14 . 1 . 1 2 2 ILE HG22 H 1 0.937 0.000 . 1 . . . . A 12 ILE HG22 . 34558 1 15 . 1 . 1 2 2 ILE HG23 H 1 0.937 0.000 . 1 . . . . A 12 ILE HG23 . 34558 1 16 . 1 . 1 2 2 ILE HD11 H 1 1.176 0.000 . 1 . . . . A 12 ILE HD11 . 34558 1 17 . 1 . 1 2 2 ILE HD12 H 1 1.176 0.000 . 1 . . . . A 12 ILE HD12 . 34558 1 18 . 1 . 1 2 2 ILE HD13 H 1 1.176 0.000 . 1 . . . . A 12 ILE HD13 . 34558 1 19 . 1 . 1 2 2 ILE N N 15 124.856 0.000 . 1 . . . . A 12 ILE N . 34558 1 20 . 1 . 1 3 3 CYS H H 1 8.813 0.000 . 1 . . . . A 13 CYS H . 34558 1 21 . 1 . 1 3 3 CYS HA H 1 5.434 0.000 . 1 . . . . A 13 CYS HA . 34558 1 22 . 1 . 1 3 3 CYS HB2 H 1 3.085 0.000 . 1 . . . . A 13 CYS HB2 . 34558 1 23 . 1 . 1 3 3 CYS HB3 H 1 2.452 0.000 . 1 . . . . A 13 CYS HB3 . 34558 1 24 . 1 . 1 3 3 CYS N N 15 124.042 0.000 . 1 . . . . A 13 CYS N . 34558 1 25 . 1 . 1 4 4 GLN H H 1 8.748 0.000 . 1 . . . . A 14 GLN H . 34558 1 26 . 1 . 1 4 4 GLN HA H 1 4.921 0.000 . 1 . . . . A 14 GLN HA . 34558 1 27 . 1 . 1 4 4 GLN HB2 H 1 2.460 0.000 . 2 . . . . A 14 GLN HB2 . 34558 1 28 . 1 . 1 4 4 GLN HB3 H 1 2.460 0.000 . 2 . . . . A 14 GLN HB3 . 34558 1 29 . 1 . 1 4 4 GLN HG2 H 1 2.300 0.000 . 2 . . . . A 14 GLN HG2 . 34558 1 30 . 1 . 1 4 4 GLN HG3 H 1 2.300 0.000 . 2 . . . . A 14 GLN HG3 . 34558 1 31 . 1 . 1 4 4 GLN HE21 H 1 7.168 0.000 . 2 . . . . A 14 GLN HE21 . 34558 1 32 . 1 . 1 4 4 GLN HE22 H 1 7.041 0.000 . 2 . . . . A 14 GLN HE22 . 34558 1 33 . 1 . 1 4 4 GLN N N 15 120.877 0.000 . 1 . . . . A 14 GLN N . 34558 1 34 . 1 . 1 4 4 GLN NE2 N 15 107.670 0.000 . 1 . . . . A 14 GLN NE2 . 34558 1 35 . 1 . 1 5 5 PHE H H 1 8.316 0.000 . 1 . . . . A 15 PHE H . 34558 1 36 . 1 . 1 5 5 PHE HA H 1 5.646 0.000 . 1 . . . . A 15 PHE HA . 34558 1 37 . 1 . 1 5 5 PHE HB2 H 1 3.053 0.000 . 2 . . . . A 15 PHE HB2 . 34558 1 38 . 1 . 1 5 5 PHE HB3 H 1 3.053 0.000 . 2 . . . . A 15 PHE HB3 . 34558 1 39 . 1 . 1 5 5 PHE HD1 H 1 7.235 0.000 . 1 . . . . A 15 PHE HD1 . 34558 1 40 . 1 . 1 5 5 PHE HD2 H 1 7.235 0.000 . 1 . . . . A 15 PHE HD2 . 34558 1 41 . 1 . 1 5 5 PHE N N 15 118.193 0.000 . 1 . . . . A 15 PHE N . 34558 1 42 . 1 . 1 6 6 VAL H H 1 9.106 0.000 . 1 . . . . A 16 VAL H . 34558 1 43 . 1 . 1 6 6 VAL HA H 1 4.849 0.000 . 1 . . . . A 16 VAL HA . 34558 1 44 . 1 . 1 6 6 VAL HB H 1 2.088 0.000 . 1 . . . . A 16 VAL HB . 34558 1 45 . 1 . 1 6 6 VAL HG11 H 1 0.946 0.000 . 2 . . . . A 16 VAL HG11 . 34558 1 46 . 1 . 1 6 6 VAL HG12 H 1 0.946 0.000 . 2 . . . . A 16 VAL HG12 . 34558 1 47 . 1 . 1 6 6 VAL HG13 H 1 0.946 0.000 . 2 . . . . A 16 VAL HG13 . 34558 1 48 . 1 . 1 6 6 VAL HG21 H 1 0.946 0.000 . 2 . . . . A 16 VAL HG21 . 34558 1 49 . 1 . 1 6 6 VAL HG22 H 1 0.946 0.000 . 2 . . . . A 16 VAL HG22 . 34558 1 50 . 1 . 1 6 6 VAL HG23 H 1 0.946 0.000 . 2 . . . . A 16 VAL HG23 . 34558 1 51 . 1 . 1 6 6 VAL N N 15 120.471 0.000 . 1 . . . . A 16 VAL N . 34558 1 52 . 1 . 1 7 7 LEU H H 1 9.629 0.000 . 1 . . . . A 17 LEU H . 34558 1 53 . 1 . 1 7 7 LEU HA H 1 5.589 0.000 . 1 . . . . A 17 LEU HA . 34558 1 54 . 1 . 1 7 7 LEU HB2 H 1 2.223 0.000 . 2 . . . . A 17 LEU HB2 . 34558 1 55 . 1 . 1 7 7 LEU HB3 H 1 2.223 0.000 . 2 . . . . A 17 LEU HB3 . 34558 1 56 . 1 . 1 7 7 LEU HD11 H 1 0.961 0.000 . 2 . . . . A 17 LEU HD11 . 34558 1 57 . 1 . 1 7 7 LEU HD12 H 1 0.961 0.000 . 2 . . . . A 17 LEU HD12 . 34558 1 58 . 1 . 1 7 7 LEU HD13 H 1 0.961 0.000 . 2 . . . . A 17 LEU HD13 . 34558 1 59 . 1 . 1 7 7 LEU HD21 H 1 0.961 0.000 . 2 . . . . A 17 LEU HD21 . 34558 1 60 . 1 . 1 7 7 LEU HD22 H 1 0.961 0.000 . 2 . . . . A 17 LEU HD22 . 34558 1 61 . 1 . 1 7 7 LEU HD23 H 1 0.961 0.000 . 2 . . . . A 17 LEU HD23 . 34558 1 62 . 1 . 1 7 7 LEU N N 15 129.675 0.000 . 1 . . . . A 17 LEU N . 34558 1 63 . 1 . 1 8 8 ILE H H 1 9.370 0.000 . 1 . . . . A 18 ILE H . 34558 1 64 . 1 . 1 8 8 ILE HA H 1 5.056 0.000 . 1 . . . . A 18 ILE HA . 34558 1 65 . 1 . 1 8 8 ILE HB H 1 1.790 0.000 . 1 . . . . A 18 ILE HB . 34558 1 66 . 1 . 1 8 8 ILE HG21 H 1 1.072 0.000 . 1 . . . . A 18 ILE HG21 . 34558 1 67 . 1 . 1 8 8 ILE HG22 H 1 1.072 0.000 . 1 . . . . A 18 ILE HG22 . 34558 1 68 . 1 . 1 8 8 ILE HG23 H 1 1.072 0.000 . 1 . . . . A 18 ILE HG23 . 34558 1 69 . 1 . 1 8 8 ILE HD11 H 1 0.957 0.000 . 1 . . . . A 18 ILE HD11 . 34558 1 70 . 1 . 1 8 8 ILE HD12 H 1 0.957 0.000 . 1 . . . . A 18 ILE HD12 . 34558 1 71 . 1 . 1 8 8 ILE HD13 H 1 0.957 0.000 . 1 . . . . A 18 ILE HD13 . 34558 1 72 . 1 . 1 8 8 ILE N N 15 125.608 0.000 . 1 . . . . A 18 ILE N . 34558 1 73 . 1 . 1 9 9 ARG H H 1 8.882 0.000 . 1 . . . . A 19 ARG H . 34558 1 74 . 1 . 1 9 9 ARG HA H 1 5.086 0.000 . 1 . . . . A 19 ARG HA . 34558 1 75 . 1 . 1 9 9 ARG HB2 H 1 1.663 0.000 . 1 . . . . A 19 ARG HB2 . 34558 1 76 . 1 . 1 9 9 ARG HB3 H 1 1.816 0.000 . 1 . . . . A 19 ARG HB3 . 34558 1 77 . 1 . 1 9 9 ARG HG2 H 1 1.351 0.000 . 2 . . . . A 19 ARG HG2 . 34558 1 78 . 1 . 1 9 9 ARG HG3 H 1 1.105 0.000 . 2 . . . . A 19 ARG HG3 . 34558 1 79 . 1 . 1 9 9 ARG HD2 H 1 3.055 0.000 . 2 . . . . A 19 ARG HD2 . 34558 1 80 . 1 . 1 9 9 ARG HD3 H 1 3.055 0.000 . 2 . . . . A 19 ARG HD3 . 34558 1 81 . 1 . 1 9 9 ARG HE H 1 7.266 0.000 . 1 . . . . A 19 ARG HE . 34558 1 82 . 1 . 1 9 9 ARG N N 15 127.115 0.000 . 1 . . . . A 19 ARG N . 34558 1 83 . 1 . 1 9 9 ARG NE N 15 84.579 0.000 . 1 . . . . A 19 ARG NE . 34558 1 84 . 1 . 1 10 10 VAL H H 1 8.626 0.000 . 1 . . . . A 20 VAL H . 34558 1 85 . 1 . 1 10 10 VAL HA H 1 5.225 0.000 . 1 . . . . A 20 VAL HA . 34558 1 86 . 1 . 1 10 10 VAL HB H 1 1.963 0.000 . 1 . . . . A 20 VAL HB . 34558 1 87 . 1 . 1 10 10 VAL HG11 H 1 0.946 0.000 . 2 . . . . A 20 VAL HG11 . 34558 1 88 . 1 . 1 10 10 VAL HG12 H 1 0.946 0.000 . 2 . . . . A 20 VAL HG12 . 34558 1 89 . 1 . 1 10 10 VAL HG13 H 1 0.946 0.000 . 2 . . . . A 20 VAL HG13 . 34558 1 90 . 1 . 1 10 10 VAL HG21 H 1 0.946 0.000 . 2 . . . . A 20 VAL HG21 . 34558 1 91 . 1 . 1 10 10 VAL HG22 H 1 0.946 0.000 . 2 . . . . A 20 VAL HG22 . 34558 1 92 . 1 . 1 10 10 VAL HG23 H 1 0.946 0.000 . 2 . . . . A 20 VAL HG23 . 34558 1 93 . 1 . 1 10 10 VAL N N 15 124.862 0.000 . 1 . . . . A 20 VAL N . 34558 1 94 . 1 . 1 11 11 CYS H H 1 9.577 0.000 . 1 . . . . A 21 CYS H . 34558 1 95 . 1 . 1 11 11 CYS HA H 1 5.631 0.000 . 1 . . . . A 21 CYS HA . 34558 1 96 . 1 . 1 11 11 CYS HB2 H 1 2.909 0.000 . 1 . . . . A 21 CYS HB2 . 34558 1 97 . 1 . 1 11 11 CYS HB3 H 1 2.731 0.000 . 1 . . . . A 21 CYS HB3 . 34558 1 98 . 1 . 1 11 11 CYS N N 15 125.949 0.000 . 1 . . . . A 21 CYS N . 34558 1 99 . 1 . 1 12 12 ARG H H 1 8.586 0.000 . 1 . . . . A 22 ARG H . 34558 1 100 . 1 . 1 12 12 ARG HA H 1 4.353 0.000 . 1 . . . . A 22 ARG HA . 34558 1 101 . 1 . 1 12 12 ARG HB2 H 1 1.854 0.000 . 2 . . . . A 22 ARG HB2 . 34558 1 102 . 1 . 1 12 12 ARG HB3 H 1 1.854 0.000 . 2 . . . . A 22 ARG HB3 . 34558 1 103 . 1 . 1 12 12 ARG HG2 H 1 1.667 0.000 . 2 . . . . A 22 ARG HG2 . 34558 1 104 . 1 . 1 12 12 ARG HG3 H 1 1.667 0.000 . 2 . . . . A 22 ARG HG3 . 34558 1 105 . 1 . 1 12 12 ARG HD2 H 1 3.168 0.000 . 2 . . . . A 22 ARG HD2 . 34558 1 106 . 1 . 1 12 12 ARG HD3 H 1 3.168 0.000 . 2 . . . . A 22 ARG HD3 . 34558 1 107 . 1 . 1 12 12 ARG HE H 1 7.487 0.000 . 1 . . . . A 22 ARG HE . 34558 1 108 . 1 . 1 12 12 ARG N N 15 126.381 0.000 . 1 . . . . A 22 ARG N . 34558 1 109 . 1 . 1 12 12 ARG NE N 15 84.852 0.000 . 1 . . . . A 22 ARG NE . 34558 1 110 . 2 . 1 2 2 ILE H H 1 9.027 0.000 . 1 . . . . B 112 ILE H . 34558 1 111 . 2 . 1 2 2 ILE HA H 1 4.492 0.000 . 1 . . . . B 112 ILE HA . 34558 1 112 . 2 . 1 2 2 ILE HB H 1 1.876 0.000 . 1 . . . . B 112 ILE HB . 34558 1 113 . 2 . 1 2 2 ILE HG21 H 1 0.948 0.000 . 1 . . . . B 112 ILE HG21 . 34558 1 114 . 2 . 1 2 2 ILE HG22 H 1 0.948 0.000 . 1 . . . . B 112 ILE HG22 . 34558 1 115 . 2 . 1 2 2 ILE HG23 H 1 0.948 0.000 . 1 . . . . B 112 ILE HG23 . 34558 1 116 . 2 . 1 2 2 ILE N N 15 124.655 0.000 . 1 . . . . B 112 ILE N . 34558 1 117 . 2 . 1 3 3 CYS H H 1 8.717 0.000 . 1 . . . . B 113 CYS H . 34558 1 118 . 2 . 1 3 3 CYS HA H 1 5.806 0.000 . 1 . . . . B 113 CYS HA . 34558 1 119 . 2 . 1 3 3 CYS HB2 H 1 3.095 0.000 . 2 . . . . B 113 CYS HB2 . 34558 1 120 . 2 . 1 3 3 CYS HB3 H 1 3.095 0.000 . 2 . . . . B 113 CYS HB3 . 34558 1 121 . 2 . 1 3 3 CYS N N 15 124.577 0.000 . 1 . . . . B 113 CYS N . 34558 1 122 . 2 . 1 4 4 GLN H H 1 9.000 0.000 . 1 . . . . B 114 GLN H . 34558 1 123 . 2 . 1 4 4 GLN HA H 1 4.825 0.000 . 1 . . . . B 114 GLN HA . 34558 1 124 . 2 . 1 4 4 GLN HB2 H 1 2.052 0.000 . 1 . . . . B 114 GLN HB2 . 34558 1 125 . 2 . 1 4 4 GLN HB3 H 1 2.517 0.000 . 1 . . . . B 114 GLN HB3 . 34558 1 126 . 2 . 1 4 4 GLN HG2 H 1 2.327 0.000 . 2 . . . . B 114 GLN HG2 . 34558 1 127 . 2 . 1 4 4 GLN HG3 H 1 2.163 0.000 . 2 . . . . B 114 GLN HG3 . 34558 1 128 . 2 . 1 4 4 GLN HE21 H 1 7.385 0.000 . 2 . . . . B 114 GLN HE21 . 34558 1 129 . 2 . 1 4 4 GLN HE22 H 1 6.853 0.000 . 2 . . . . B 114 GLN HE22 . 34558 1 130 . 2 . 1 4 4 GLN N N 15 120.189 0.000 . 1 . . . . B 114 GLN N . 34558 1 131 . 2 . 1 4 4 GLN NE2 N 15 110.655 0.000 . 1 . . . . B 114 GLN NE2 . 34558 1 132 . 2 . 1 5 5 PHE H H 1 9.035 0.000 . 1 . . . . B 115 PHE H . 34558 1 133 . 2 . 1 5 5 PHE HA H 1 5.796 0.000 . 1 . . . . B 115 PHE HA . 34558 1 134 . 2 . 1 5 5 PHE HB2 H 1 3.064 0.000 . 1 . . . . B 115 PHE HB2 . 34558 1 135 . 2 . 1 5 5 PHE HB3 H 1 2.898 0.000 . 1 . . . . B 115 PHE HB3 . 34558 1 136 . 2 . 1 5 5 PHE HD1 H 1 7.354 0.000 . 1 . . . . B 115 PHE HD1 . 34558 1 137 . 2 . 1 5 5 PHE HD2 H 1 7.354 0.000 . 1 . . . . B 115 PHE HD2 . 34558 1 138 . 2 . 1 5 5 PHE N N 15 120.503 0.000 . 1 . . . . B 115 PHE N . 34558 1 139 . 2 . 1 6 6 VAL H H 1 9.227 0.000 . 1 . . . . B 116 VAL H . 34558 1 140 . 2 . 1 6 6 VAL HA H 1 4.405 0.000 . 1 . . . . B 116 VAL HA . 34558 1 141 . 2 . 1 6 6 VAL HB H 1 2.028 0.000 . 1 . . . . B 116 VAL HB . 34558 1 142 . 2 . 1 6 6 VAL HG11 H 1 0.959 0.000 . 2 . . . . B 116 VAL HG11 . 34558 1 143 . 2 . 1 6 6 VAL HG12 H 1 0.959 0.000 . 2 . . . . B 116 VAL HG12 . 34558 1 144 . 2 . 1 6 6 VAL HG13 H 1 0.959 0.000 . 2 . . . . B 116 VAL HG13 . 34558 1 145 . 2 . 1 6 6 VAL HG21 H 1 0.959 0.000 . 2 . . . . B 116 VAL HG21 . 34558 1 146 . 2 . 1 6 6 VAL HG22 H 1 0.959 0.000 . 2 . . . . B 116 VAL HG22 . 34558 1 147 . 2 . 1 6 6 VAL HG23 H 1 0.959 0.000 . 2 . . . . B 116 VAL HG23 . 34558 1 148 . 2 . 1 6 6 VAL N N 15 121.570 0.000 . 1 . . . . B 116 VAL N . 34558 1 149 . 2 . 1 7 7 LEU H H 1 8.881 0.000 . 1 . . . . B 117 LEU H . 34558 1 150 . 2 . 1 7 7 LEU HA H 1 5.492 0.000 . 1 . . . . B 117 LEU HA . 34558 1 151 . 2 . 1 7 7 LEU HB2 H 1 2.029 0.000 . 2 . . . . B 117 LEU HB2 . 34558 1 152 . 2 . 1 7 7 LEU HB3 H 1 1.562 0.000 . 2 . . . . B 117 LEU HB3 . 34558 1 153 . 2 . 1 7 7 LEU HG H 1 1.341 0.000 . 1 . . . . B 117 LEU HG . 34558 1 154 . 2 . 1 7 7 LEU HD11 H 1 0.987 0.000 . 2 . . . . B 117 LEU HD11 . 34558 1 155 . 2 . 1 7 7 LEU HD12 H 1 0.987 0.000 . 2 . . . . B 117 LEU HD12 . 34558 1 156 . 2 . 1 7 7 LEU HD13 H 1 0.987 0.000 . 2 . . . . B 117 LEU HD13 . 34558 1 157 . 2 . 1 7 7 LEU HD21 H 1 0.987 0.000 . 2 . . . . B 117 LEU HD21 . 34558 1 158 . 2 . 1 7 7 LEU HD22 H 1 0.987 0.000 . 2 . . . . B 117 LEU HD22 . 34558 1 159 . 2 . 1 7 7 LEU HD23 H 1 0.987 0.000 . 2 . . . . B 117 LEU HD23 . 34558 1 160 . 2 . 1 7 7 LEU N N 15 129.086 0.000 . 1 . . . . B 117 LEU N . 34558 1 161 . 2 . 1 8 8 ILE H H 1 9.408 0.000 . 1 . . . . B 118 ILE H . 34558 1 162 . 2 . 1 8 8 ILE HA H 1 4.558 0.000 . 1 . . . . B 118 ILE HA . 34558 1 163 . 2 . 1 8 8 ILE HB H 1 1.894 0.000 . 1 . . . . B 118 ILE HB . 34558 1 164 . 2 . 1 8 8 ILE HG21 H 1 0.998 0.000 . 1 . . . . B 118 ILE HG21 . 34558 1 165 . 2 . 1 8 8 ILE HG22 H 1 0.998 0.000 . 1 . . . . B 118 ILE HG22 . 34558 1 166 . 2 . 1 8 8 ILE HG23 H 1 0.998 0.000 . 1 . . . . B 118 ILE HG23 . 34558 1 167 . 2 . 1 8 8 ILE HD11 H 1 0.916 0.000 . 1 . . . . B 118 ILE HD11 . 34558 1 168 . 2 . 1 8 8 ILE HD12 H 1 0.916 0.000 . 1 . . . . B 118 ILE HD12 . 34558 1 169 . 2 . 1 8 8 ILE HD13 H 1 0.916 0.000 . 1 . . . . B 118 ILE HD13 . 34558 1 170 . 2 . 1 8 8 ILE N N 15 127.512 0.000 . 1 . . . . B 118 ILE N . 34558 1 171 . 2 . 1 9 9 ARG H H 1 8.723 0.000 . 1 . . . . B 119 ARG H . 34558 1 172 . 2 . 1 9 9 ARG HA H 1 5.165 0.000 . 1 . . . . B 119 ARG HA . 34558 1 173 . 2 . 1 9 9 ARG HB2 H 1 1.601 0.000 . 1 . . . . B 119 ARG HB2 . 34558 1 174 . 2 . 1 9 9 ARG HB3 H 1 1.829 0.000 . 1 . . . . B 119 ARG HB3 . 34558 1 175 . 2 . 1 9 9 ARG HG2 H 1 1.565 0.000 . 2 . . . . B 119 ARG HG2 . 34558 1 176 . 2 . 1 9 9 ARG HG3 H 1 1.380 0.000 . 2 . . . . B 119 ARG HG3 . 34558 1 177 . 2 . 1 9 9 ARG HD2 H 1 3.149 0.000 . 2 . . . . B 119 ARG HD2 . 34558 1 178 . 2 . 1 9 9 ARG HD3 H 1 3.149 0.000 . 2 . . . . B 119 ARG HD3 . 34558 1 179 . 2 . 1 9 9 ARG HE H 1 7.240 0.000 . 1 . . . . B 119 ARG HE . 34558 1 180 . 2 . 1 9 9 ARG N N 15 126.316 0.000 . 1 . . . . B 119 ARG N . 34558 1 181 . 2 . 1 9 9 ARG NE N 15 84.486 0.000 . 1 . . . . B 119 ARG NE . 34558 1 182 . 2 . 1 10 10 VAL H H 1 8.555 0.000 . 1 . . . . B 120 VAL H . 34558 1 183 . 2 . 1 10 10 VAL HA H 1 4.458 0.000 . 1 . . . . B 120 VAL HA . 34558 1 184 . 2 . 1 10 10 VAL HB H 1 1.961 0.000 . 1 . . . . B 120 VAL HB . 34558 1 185 . 2 . 1 10 10 VAL HG11 H 1 0.930 0.000 . 2 . . . . B 120 VAL HG11 . 34558 1 186 . 2 . 1 10 10 VAL HG12 H 1 0.930 0.000 . 2 . . . . B 120 VAL HG12 . 34558 1 187 . 2 . 1 10 10 VAL HG13 H 1 0.930 0.000 . 2 . . . . B 120 VAL HG13 . 34558 1 188 . 2 . 1 10 10 VAL HG21 H 1 0.930 0.000 . 2 . . . . B 120 VAL HG21 . 34558 1 189 . 2 . 1 10 10 VAL HG22 H 1 0.930 0.000 . 2 . . . . B 120 VAL HG22 . 34558 1 190 . 2 . 1 10 10 VAL HG23 H 1 0.930 0.000 . 2 . . . . B 120 VAL HG23 . 34558 1 191 . 2 . 1 10 10 VAL N N 15 123.711 0.000 . 1 . . . . B 120 VAL N . 34558 1 192 . 2 . 1 11 11 CYS H H 1 9.075 0.000 . 1 . . . . B 121 CYS H . 34558 1 193 . 2 . 1 11 11 CYS HA H 1 5.659 0.000 . 1 . . . . B 121 CYS HA . 34558 1 194 . 2 . 1 11 11 CYS HB2 H 1 3.231 0.000 . 1 . . . . B 121 CYS HB2 . 34558 1 195 . 2 . 1 11 11 CYS HB3 H 1 2.678 0.000 . 1 . . . . B 121 CYS HB3 . 34558 1 196 . 2 . 1 11 11 CYS N N 15 126.882 0.000 . 1 . . . . B 121 CYS N . 34558 1 197 . 2 . 1 12 12 ARG H H 1 8.421 0.000 . 1 . . . . B 122 ARG H . 34558 1 198 . 2 . 1 12 12 ARG HA H 1 4.334 0.000 . 1 . . . . B 122 ARG HA . 34558 1 199 . 2 . 1 12 12 ARG HB2 H 1 1.946 0.000 . 2 . . . . B 122 ARG HB2 . 34558 1 200 . 2 . 1 12 12 ARG HB3 H 1 1.807 0.000 . 2 . . . . B 122 ARG HB3 . 34558 1 201 . 2 . 1 12 12 ARG HG2 H 1 1.654 0.000 . 2 . . . . B 122 ARG HG2 . 34558 1 202 . 2 . 1 12 12 ARG HG3 H 1 1.654 0.000 . 2 . . . . B 122 ARG HG3 . 34558 1 203 . 2 . 1 12 12 ARG HD2 H 1 3.218 0.000 . 2 . . . . B 122 ARG HD2 . 34558 1 204 . 2 . 1 12 12 ARG HD3 H 1 3.259 0.000 . 2 . . . . B 122 ARG HD3 . 34558 1 205 . 2 . 1 12 12 ARG HE H 1 7.604 0.000 . 1 . . . . B 122 ARG HE . 34558 1 206 . 2 . 1 12 12 ARG N N 15 127.466 0.000 . 1 . . . . B 122 ARG N . 34558 1 207 . 2 . 1 12 12 ARG NE N 15 84.789 0.000 . 1 . . . . B 122 ARG NE . 34558 1 stop_ save_