data_25725 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25725 _Entry.Title ; Solution structure of cystein-rich peptide jS1 from Jasminum sambac ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-24 _Entry.Accession_date 2015-08-03 _Entry.Last_release_date 2016-07-25 _Entry.Original_release_date 2016-07-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joon Shin . . . . 25725 2 Geeta Kumari . . . . 25725 3 Aida Serra . . . . 25725 4 Phuong Nguyen . Q.T . . 25725 5 'Ho Sup' Yoon . . . . 25725 6 James Tam . P . . 25725 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25725 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cystein-rich peptide' . 25725 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25725 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 179 25725 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-10-20 2015-07-24 update BMRB 'update entry citation' 25725 1 . . 2016-07-25 2015-07-24 original author 'original release' 25725 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N5Q 'BMRB Entry Tracking System' 25725 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25725 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26555361 _Citation.Full_citation . _Citation.Title ; Cysteine-Rich Peptide Family with Unusual Disulfide Connectivity from Jasminum sambac ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full . _Citation.Journal_volume 78 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2791 _Citation.Page_last 2799 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Geeta Kumari . . . . 25725 1 2 Aida Serra . . . . 25725 1 3 Joon Shin . . . . 25725 1 4 Phuong Nguyen . Q.T . . 25725 1 5 'Siu Kwan' Sze . . . . 25725 1 6 'Ho Sup' Yoon . . . . 25725 1 7 James Tam . P. . . 25725 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25725 _Assembly.ID 1 _Assembly.Name 'cystein-rich peptide jS1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25725 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity 1 CYS 3 3 SG . 1 entity 1 CYS 23 23 SG . . 3 CYS . . . 23 CYS . 25725 1 2 disulfide single . 1 entity 1 CYS 6 6 SG . 1 entity 1 CYS 19 19 SG . . 6 CYS . . . 19 CYS . 25725 1 3 disulfide single . 1 entity 1 CYS 12 12 SG . 1 entity 1 CYS 24 24 SG . . 12 CYS . . . 24 CYS . 25725 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 3 3 HG . 3 . . 25725 1 2 . 1 1 CYS 6 6 HG . 6 . . 25725 1 3 . 1 1 CYS 12 12 HG . 12 . . 25725 1 4 . 1 1 CYS 19 19 HG . 19 . . 25725 1 5 . 1 1 CYS 23 23 HG . 23 . . 25725 1 6 . 1 1 CYS 24 24 HG . 24 . . 25725 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25725 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QLCLQCRSNSDCNIIWRICR DGCCNVI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3132.687 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLN . 25725 1 2 2 LEU . 25725 1 3 3 CYS . 25725 1 4 4 LEU . 25725 1 5 5 GLN . 25725 1 6 6 CYS . 25725 1 7 7 ARG . 25725 1 8 8 SER . 25725 1 9 9 ASN . 25725 1 10 10 SER . 25725 1 11 11 ASP . 25725 1 12 12 CYS . 25725 1 13 13 ASN . 25725 1 14 14 ILE . 25725 1 15 15 ILE . 25725 1 16 16 TRP . 25725 1 17 17 ARG . 25725 1 18 18 ILE . 25725 1 19 19 CYS . 25725 1 20 20 ARG . 25725 1 21 21 ASP . 25725 1 22 22 GLY . 25725 1 23 23 CYS . 25725 1 24 24 CYS . 25725 1 25 25 ASN . 25725 1 26 26 VAL . 25725 1 27 27 ILE . 25725 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 . GLN 1 1 25725 1 . LEU 2 2 25725 1 . CYS 3 3 25725 1 . LEU 4 4 25725 1 . GLN 5 5 25725 1 . CYS 6 6 25725 1 . ARG 7 7 25725 1 . SER 8 8 25725 1 . ASN 9 9 25725 1 . SER 10 10 25725 1 . ASP 11 11 25725 1 . CYS 12 12 25725 1 . ASN 13 13 25725 1 . ILE 14 14 25725 1 . ILE 15 15 25725 1 . TRP 16 16 25725 1 . ARG 17 17 25725 1 . ILE 18 18 25725 1 . CYS 19 19 25725 1 . ARG 20 20 25725 1 . ASP 21 21 25725 1 . GLY 22 22 25725 1 . CYS 23 23 25725 1 . CYS 24 24 25725 1 . ASN 25 25 25725 1 . VAL 26 26 25725 1 . ILE 27 27 25725 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 25725 _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 . 660624 organism . 'Jasminum sambac' 'Arabian jasmine' . . Eukaryota Viridiplantae Jasminum sambac . . . . . . . . . . . . . 25725 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 25725 _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 . 'purified from the natural source' 'Jasminum sambac' . . 660624 Jasminum sambac . . . na . . na . . . 25725 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25725 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 jS1 'natural abundance' . . 1 $entity . protein . 0.7 1.0 mM . . . . 25725 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25725 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25725 1 4 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25725 1 5 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 25725 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 25725 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25725 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 jS1 'natural abundance' . . 1 $entity . protein . 0.7 1.0 mM . . . . 25725 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25725 2 3 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25725 2 4 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 25725 2 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 25725 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 25725 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 25725 1 pressure 1 . atm 25725 1 temperature 298 . K 25725 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25725 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25725 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25725 1 processing 25725 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25725 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25725 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25725 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25725 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25725 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25725 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25725 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25725 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25725 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25725 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25725 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25725 5 refinement 25725 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25725 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25725 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 25725 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 25725 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25725 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25725 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25725 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25725 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25725 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25725 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25725 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25725 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' 1 $sample_1 isotropic 25725 1 2 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 25725 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 25725 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25725 1 5 '2D 1H-1H NOESY' 2 $sample_2 isotropic 25725 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN HA H 1 4.265 0.020 . 1 . . . A 1 GLN HA . 25725 1 2 . 1 1 1 1 GLN HB2 H 1 1.965 0.020 . 2 . . . A 1 GLN HB2 . 25725 1 3 . 1 1 1 1 GLN HB3 H 1 1.938 0.020 . 2 . . . A 1 GLN HB3 . 25725 1 4 . 1 1 1 1 GLN HG2 H 1 2.437 0.020 . 2 . . . A 1 GLN HG2 . 25725 1 5 . 1 1 1 1 GLN HG3 H 1 2.333 0.020 . 2 . . . A 1 GLN HG3 . 25725 1 6 . 1 1 2 2 LEU H H 1 8.217 0.020 . 1 . . . A 2 LEU H . 25725 1 7 . 1 1 2 2 LEU HA H 1 4.247 0.020 . 1 . . . A 2 LEU HA . 25725 1 8 . 1 1 2 2 LEU HB2 H 1 1.498 0.020 . 2 . . . A 2 LEU HB2 . 25725 1 9 . 1 1 2 2 LEU HB3 H 1 1.498 0.020 . 2 . . . A 2 LEU HB3 . 25725 1 10 . 1 1 2 2 LEU HD11 H 1 0.823 0.020 . 2 . . . A 2 LEU HD11 . 25725 1 11 . 1 1 2 2 LEU HD12 H 1 0.823 0.020 . 2 . . . A 2 LEU HD12 . 25725 1 12 . 1 1 2 2 LEU HD13 H 1 0.823 0.020 . 2 . . . A 2 LEU HD13 . 25725 1 13 . 1 1 2 2 LEU HD21 H 1 0.775 0.020 . 2 . . . A 2 LEU HD21 . 25725 1 14 . 1 1 2 2 LEU HD22 H 1 0.775 0.020 . 2 . . . A 2 LEU HD22 . 25725 1 15 . 1 1 2 2 LEU HD23 H 1 0.775 0.020 . 2 . . . A 2 LEU HD23 . 25725 1 16 . 1 1 3 3 CYS H H 1 8.312 0.020 . 1 . . . A 3 CYS H . 25725 1 17 . 1 1 3 3 CYS HA H 1 4.602 0.020 . 1 . . . A 3 CYS HA . 25725 1 18 . 1 1 3 3 CYS HB2 H 1 3.094 0.020 . 2 . . . A 3 CYS HB2 . 25725 1 19 . 1 1 3 3 CYS HB3 H 1 3.094 0.020 . 2 . . . A 3 CYS HB3 . 25725 1 20 . 1 1 4 4 LEU H H 1 9.169 0.020 . 1 . . . A 4 LEU H . 25725 1 21 . 1 1 4 4 LEU HA H 1 4.379 0.020 . 1 . . . A 4 LEU HA . 25725 1 22 . 1 1 4 4 LEU HB2 H 1 1.519 0.020 . 2 . . . A 4 LEU HB2 . 25725 1 23 . 1 1 4 4 LEU HB3 H 1 1.395 0.020 . 2 . . . A 4 LEU HB3 . 25725 1 24 . 1 1 4 4 LEU HD11 H 1 0.832 0.020 . 2 . . . A 4 LEU HD11 . 25725 1 25 . 1 1 4 4 LEU HD12 H 1 0.832 0.020 . 2 . . . A 4 LEU HD12 . 25725 1 26 . 1 1 4 4 LEU HD13 H 1 0.832 0.020 . 2 . . . A 4 LEU HD13 . 25725 1 27 . 1 1 4 4 LEU HD21 H 1 0.757 0.020 . 2 . . . A 4 LEU HD21 . 25725 1 28 . 1 1 4 4 LEU HD22 H 1 0.757 0.020 . 2 . . . A 4 LEU HD22 . 25725 1 29 . 1 1 4 4 LEU HD23 H 1 0.757 0.020 . 2 . . . A 4 LEU HD23 . 25725 1 30 . 1 1 5 5 GLN H H 1 8.145 0.020 . 1 . . . A 5 GLN H . 25725 1 31 . 1 1 5 5 GLN HA H 1 4.575 0.020 . 1 . . . A 5 GLN HA . 25725 1 32 . 1 1 5 5 GLN HB2 H 1 1.943 0.020 . 2 . . . A 5 GLN HB2 . 25725 1 33 . 1 1 5 5 GLN HB3 H 1 1.905 0.020 . 2 . . . A 5 GLN HB3 . 25725 1 34 . 1 1 5 5 GLN HG2 H 1 2.390 0.020 . 2 . . . A 5 GLN HG2 . 25725 1 35 . 1 1 5 5 GLN HG3 H 1 2.340 0.020 . 2 . . . A 5 GLN HG3 . 25725 1 36 . 1 1 5 5 GLN HE21 H 1 7.505 0.020 . 2 . . . A 5 GLN HE21 . 25725 1 37 . 1 1 5 5 GLN HE22 H 1 6.744 0.020 . 2 . . . A 5 GLN HE22 . 25725 1 38 . 1 1 6 6 CYS H H 1 7.921 0.020 . 1 . . . A 6 CYS H . 25725 1 39 . 1 1 6 6 CYS HA H 1 4.769 0.020 . 1 . . . A 6 CYS HA . 25725 1 40 . 1 1 6 6 CYS HB2 H 1 3.224 0.020 . 2 . . . A 6 CYS HB2 . 25725 1 41 . 1 1 6 6 CYS HB3 H 1 3.031 0.020 . 2 . . . A 6 CYS HB3 . 25725 1 42 . 1 1 7 7 ARG H H 1 9.480 0.020 . 1 . . . A 7 ARG H . 25725 1 43 . 1 1 7 7 ARG HA H 1 4.384 0.020 . 1 . . . A 7 ARG HA . 25725 1 44 . 1 1 7 7 ARG HB2 H 1 1.852 0.020 . 2 . . . A 7 ARG HB2 . 25725 1 45 . 1 1 7 7 ARG HB3 H 1 1.744 0.020 . 2 . . . A 7 ARG HB3 . 25725 1 46 . 1 1 7 7 ARG HG2 H 1 1.603 0.020 . 2 . . . A 7 ARG HG2 . 25725 1 47 . 1 1 7 7 ARG HG3 H 1 1.603 0.020 . 2 . . . A 7 ARG HG3 . 25725 1 48 . 1 1 7 7 ARG HD2 H 1 3.135 0.020 . 2 . . . A 7 ARG HD2 . 25725 1 49 . 1 1 7 7 ARG HD3 H 1 3.135 0.020 . 2 . . . A 7 ARG HD3 . 25725 1 50 . 1 1 8 8 SER H H 1 8.126 0.020 . 1 . . . A 8 SER H . 25725 1 51 . 1 1 8 8 SER HA H 1 4.625 0.020 . 1 . . . A 8 SER HA . 25725 1 52 . 1 1 8 8 SER HB2 H 1 4.031 0.020 . 2 . . . A 8 SER HB2 . 25725 1 53 . 1 1 8 8 SER HB3 H 1 3.812 0.020 . 2 . . . A 8 SER HB3 . 25725 1 54 . 1 1 9 9 ASN HA H 1 4.177 0.020 . 1 . . . A 9 ASN HA . 25725 1 55 . 1 1 9 9 ASN HB2 H 1 3.061 0.020 . 2 . . . A 9 ASN HB2 . 25725 1 56 . 1 1 9 9 ASN HB3 H 1 2.890 0.020 . 2 . . . A 9 ASN HB3 . 25725 1 57 . 1 1 9 9 ASN HD21 H 1 7.638 0.020 . 2 . . . A 9 ASN HD21 . 25725 1 58 . 1 1 9 9 ASN HD22 H 1 7.003 0.020 . 2 . . . A 9 ASN HD22 . 25725 1 59 . 1 1 10 10 SER HB2 H 1 4.177 0.020 . 2 . . . A 10 SER HB2 . 25725 1 60 . 1 1 10 10 SER HB3 H 1 3.796 0.020 . 2 . . . A 10 SER HB3 . 25725 1 61 . 1 1 11 11 ASP H H 1 7.453 0.020 . 1 . . . A 11 ASP H . 25725 1 62 . 1 1 11 11 ASP HA H 1 4.655 0.020 . 1 . . . A 11 ASP HA . 25725 1 63 . 1 1 11 11 ASP HB2 H 1 3.053 0.020 . 2 . . . A 11 ASP HB2 . 25725 1 64 . 1 1 11 11 ASP HB3 H 1 2.756 0.020 . 2 . . . A 11 ASP HB3 . 25725 1 65 . 1 1 12 12 CYS H H 1 7.506 0.020 . 1 . . . A 12 CYS H . 25725 1 66 . 1 1 12 12 CYS HA H 1 4.939 0.020 . 1 . . . A 12 CYS HA . 25725 1 67 . 1 1 12 12 CYS HB2 H 1 2.774 0.020 . 2 . . . A 12 CYS HB2 . 25725 1 68 . 1 1 12 12 CYS HB3 H 1 2.774 0.020 . 2 . . . A 12 CYS HB3 . 25725 1 69 . 1 1 13 13 ASN H H 1 7.738 0.020 . 1 . . . A 13 ASN H . 25725 1 70 . 1 1 13 13 ASN HA H 1 4.893 0.020 . 1 . . . A 13 ASN HA . 25725 1 71 . 1 1 13 13 ASN HB2 H 1 3.071 0.020 . 2 . . . A 13 ASN HB2 . 25725 1 72 . 1 1 13 13 ASN HB3 H 1 2.772 0.020 . 2 . . . A 13 ASN HB3 . 25725 1 73 . 1 1 13 13 ASN HD21 H 1 7.775 0.020 . 2 . . . A 13 ASN HD21 . 25725 1 74 . 1 1 13 13 ASN HD22 H 1 6.334 0.020 . 2 . . . A 13 ASN HD22 . 25725 1 75 . 1 1 14 14 ILE H H 1 7.546 0.020 . 1 . . . A 14 ILE H . 25725 1 76 . 1 1 14 14 ILE HA H 1 3.903 0.020 . 1 . . . A 14 ILE HA . 25725 1 77 . 1 1 14 14 ILE HB H 1 1.845 0.020 . 1 . . . A 14 ILE HB . 25725 1 78 . 1 1 14 14 ILE HG12 H 1 1.325 0.020 . 2 . . . A 14 ILE HG12 . 25725 1 79 . 1 1 14 14 ILE HG13 H 1 1.155 0.020 . 2 . . . A 14 ILE HG13 . 25725 1 80 . 1 1 14 14 ILE HG21 H 1 0.850 0.020 . 1 . . . A 14 ILE HG21 . 25725 1 81 . 1 1 14 14 ILE HG22 H 1 0.850 0.020 . 1 . . . A 14 ILE HG22 . 25725 1 82 . 1 1 14 14 ILE HG23 H 1 0.850 0.020 . 1 . . . A 14 ILE HG23 . 25725 1 83 . 1 1 14 14 ILE HD11 H 1 0.794 0.020 . 1 . . . A 14 ILE HD11 . 25725 1 84 . 1 1 14 14 ILE HD12 H 1 0.794 0.020 . 1 . . . A 14 ILE HD12 . 25725 1 85 . 1 1 14 14 ILE HD13 H 1 0.794 0.020 . 1 . . . A 14 ILE HD13 . 25725 1 86 . 1 1 15 15 ILE H H 1 7.658 0.020 . 1 . . . A 15 ILE H . 25725 1 87 . 1 1 15 15 ILE HA H 1 3.824 0.020 . 1 . . . A 15 ILE HA . 25725 1 88 . 1 1 15 15 ILE HB H 1 1.383 0.020 . 1 . . . A 15 ILE HB . 25725 1 89 . 1 1 15 15 ILE HG12 H 1 1.086 0.020 . 2 . . . A 15 ILE HG12 . 25725 1 90 . 1 1 15 15 ILE HG13 H 1 0.826 0.020 . 2 . . . A 15 ILE HG13 . 25725 1 91 . 1 1 15 15 ILE HG21 H 1 0.531 0.020 . 1 . . . A 15 ILE HG21 . 25725 1 92 . 1 1 15 15 ILE HG22 H 1 0.531 0.020 . 1 . . . A 15 ILE HG22 . 25725 1 93 . 1 1 15 15 ILE HG23 H 1 0.531 0.020 . 1 . . . A 15 ILE HG23 . 25725 1 94 . 1 1 15 15 ILE HD11 H 1 0.120 0.020 . 1 . . . A 15 ILE HD11 . 25725 1 95 . 1 1 15 15 ILE HD12 H 1 0.120 0.020 . 1 . . . A 15 ILE HD12 . 25725 1 96 . 1 1 15 15 ILE HD13 H 1 0.120 0.020 . 1 . . . A 15 ILE HD13 . 25725 1 97 . 1 1 16 16 TRP H H 1 7.898 0.020 . 1 . . . A 16 TRP H . 25725 1 98 . 1 1 16 16 TRP HA H 1 4.446 0.020 . 1 . . . A 16 TRP HA . 25725 1 99 . 1 1 16 16 TRP HB2 H 1 2.993 0.020 . 2 . . . A 16 TRP HB2 . 25725 1 100 . 1 1 16 16 TRP HB3 H 1 2.534 0.020 . 2 . . . A 16 TRP HB3 . 25725 1 101 . 1 1 16 16 TRP HD1 H 1 7.083 0.020 . 1 . . . A 16 TRP HD1 . 25725 1 102 . 1 1 16 16 TRP HE1 H 1 10.181 0.020 . 1 . . . A 16 TRP HE1 . 25725 1 103 . 1 1 16 16 TRP HE3 H 1 7.477 0.020 . 1 . . . A 16 TRP HE3 . 25725 1 104 . 1 1 16 16 TRP HZ2 H 1 7.375 0.020 . 1 . . . A 16 TRP HZ2 . 25725 1 105 . 1 1 16 16 TRP HZ3 H 1 7.095 0.020 . 1 . . . A 16 TRP HZ3 . 25725 1 106 . 1 1 16 16 TRP HH2 H 1 7.137 0.020 . 1 . . . A 16 TRP HH2 . 25725 1 107 . 1 1 17 17 ARG H H 1 7.502 0.020 . 1 . . . A 17 ARG H . 25725 1 108 . 1 1 17 17 ARG HA H 1 4.595 0.020 . 1 . . . A 17 ARG HA . 25725 1 109 . 1 1 17 17 ARG HB2 H 1 1.777 0.020 . 2 . . . A 17 ARG HB2 . 25725 1 110 . 1 1 17 17 ARG HB3 H 1 1.710 0.020 . 2 . . . A 17 ARG HB3 . 25725 1 111 . 1 1 17 17 ARG HG2 H 1 1.683 0.020 . 2 . . . A 17 ARG HG2 . 25725 1 112 . 1 1 17 17 ARG HG3 H 1 1.529 0.020 . 2 . . . A 17 ARG HG3 . 25725 1 113 . 1 1 17 17 ARG HD2 H 1 3.095 0.020 . 2 . . . A 17 ARG HD2 . 25725 1 114 . 1 1 17 17 ARG HD3 H 1 3.074 0.020 . 2 . . . A 17 ARG HD3 . 25725 1 115 . 1 1 18 18 ILE H H 1 8.342 0.020 . 1 . . . A 18 ILE H . 25725 1 116 . 1 1 18 18 ILE HA H 1 4.132 0.020 . 1 . . . A 18 ILE HA . 25725 1 117 . 1 1 18 18 ILE HB H 1 1.637 0.020 . 1 . . . A 18 ILE HB . 25725 1 118 . 1 1 18 18 ILE HG12 H 1 1.244 0.020 . 2 . . . A 18 ILE HG12 . 25725 1 119 . 1 1 18 18 ILE HG13 H 1 1.177 0.020 . 2 . . . A 18 ILE HG13 . 25725 1 120 . 1 1 18 18 ILE HG21 H 1 0.686 0.020 . 1 . . . A 18 ILE HG21 . 25725 1 121 . 1 1 18 18 ILE HG22 H 1 0.686 0.020 . 1 . . . A 18 ILE HG22 . 25725 1 122 . 1 1 18 18 ILE HG23 H 1 0.686 0.020 . 1 . . . A 18 ILE HG23 . 25725 1 123 . 1 1 18 18 ILE HD11 H 1 0.635 0.020 . 1 . . . A 18 ILE HD11 . 25725 1 124 . 1 1 18 18 ILE HD12 H 1 0.635 0.020 . 1 . . . A 18 ILE HD12 . 25725 1 125 . 1 1 18 18 ILE HD13 H 1 0.635 0.020 . 1 . . . A 18 ILE HD13 . 25725 1 126 . 1 1 19 19 CYS H H 1 8.882 0.020 . 1 . . . A 19 CYS H . 25725 1 127 . 1 1 19 19 CYS HA H 1 4.629 0.020 . 1 . . . A 19 CYS HA . 25725 1 128 . 1 1 19 19 CYS HB2 H 1 2.757 0.020 . 2 . . . A 19 CYS HB2 . 25725 1 129 . 1 1 19 19 CYS HB3 H 1 2.557 0.020 . 2 . . . A 19 CYS HB3 . 25725 1 130 . 1 1 20 20 ARG H H 1 8.565 0.020 . 1 . . . A 20 ARG H . 25725 1 131 . 1 1 20 20 ARG HA H 1 4.488 0.020 . 1 . . . A 20 ARG HA . 25725 1 132 . 1 1 20 20 ARG HB2 H 1 1.614 0.020 . 2 . . . A 20 ARG HB2 . 25725 1 133 . 1 1 20 20 ARG HB3 H 1 1.549 0.020 . 2 . . . A 20 ARG HB3 . 25725 1 134 . 1 1 20 20 ARG HG2 H 1 1.456 0.020 . 2 . . . A 20 ARG HG2 . 25725 1 135 . 1 1 20 20 ARG HG3 H 1 1.378 0.020 . 2 . . . A 20 ARG HG3 . 25725 1 136 . 1 1 20 20 ARG HD2 H 1 3.159 0.020 . 2 . . . A 20 ARG HD2 . 25725 1 137 . 1 1 20 20 ARG HD3 H 1 3.036 0.020 . 2 . . . A 20 ARG HD3 . 25725 1 138 . 1 1 20 20 ARG HE H 1 7.795 0.020 . 1 . . . A 20 ARG HE . 25725 1 139 . 1 1 21 21 ASP H H 1 9.233 0.020 . 1 . . . A 21 ASP H . 25725 1 140 . 1 1 21 21 ASP HA H 1 4.159 0.020 . 1 . . . A 21 ASP HA . 25725 1 141 . 1 1 21 21 ASP HB2 H 1 2.815 0.020 . 2 . . . A 21 ASP HB2 . 25725 1 142 . 1 1 21 21 ASP HB3 H 1 2.540 0.020 . 2 . . . A 21 ASP HB3 . 25725 1 143 . 1 1 22 22 GLY H H 1 8.001 0.020 . 1 . . . A 22 GLY H . 25725 1 144 . 1 1 22 22 GLY HA2 H 1 4.076 0.020 . 2 . . . A 22 GLY HA2 . 25725 1 145 . 1 1 22 22 GLY HA3 H 1 3.905 0.020 . 2 . . . A 22 GLY HA3 . 25725 1 146 . 1 1 23 23 CYS H H 1 7.582 0.020 . 1 . . . A 23 CYS H . 25725 1 147 . 1 1 23 23 CYS HA H 1 5.343 0.020 . 1 . . . A 23 CYS HA . 25725 1 148 . 1 1 23 23 CYS HB2 H 1 3.213 0.020 . 2 . . . A 23 CYS HB2 . 25725 1 149 . 1 1 23 23 CYS HB3 H 1 2.662 0.020 . 2 . . . A 23 CYS HB3 . 25725 1 150 . 1 1 24 24 CYS H H 1 9.137 0.020 . 1 . . . A 24 CYS H . 25725 1 151 . 1 1 24 24 CYS HA H 1 4.934 0.020 . 1 . . . A 24 CYS HA . 25725 1 152 . 1 1 24 24 CYS HB2 H 1 3.383 0.020 . 2 . . . A 24 CYS HB2 . 25725 1 153 . 1 1 24 24 CYS HB3 H 1 2.668 0.020 . 2 . . . A 24 CYS HB3 . 25725 1 154 . 1 1 25 25 ASN H H 1 9.974 0.020 . 1 . . . A 25 ASN H . 25725 1 155 . 1 1 25 25 ASN HA H 1 4.904 0.020 . 1 . . . A 25 ASN HA . 25725 1 156 . 1 1 25 25 ASN HB2 H 1 2.843 0.020 . 2 . . . A 25 ASN HB2 . 25725 1 157 . 1 1 25 25 ASN HB3 H 1 2.514 0.020 . 2 . . . A 25 ASN HB3 . 25725 1 158 . 1 1 25 25 ASN HD21 H 1 7.302 0.020 . 2 . . . A 25 ASN HD21 . 25725 1 159 . 1 1 25 25 ASN HD22 H 1 7.068 0.020 . 2 . . . A 25 ASN HD22 . 25725 1 160 . 1 1 26 26 VAL H H 1 8.599 0.020 . 1 . . . A 26 VAL H . 25725 1 161 . 1 1 26 26 VAL HA H 1 4.188 0.020 . 1 . . . A 26 VAL HA . 25725 1 162 . 1 1 26 26 VAL HB H 1 1.980 0.020 . 1 . . . A 26 VAL HB . 25725 1 163 . 1 1 26 26 VAL HG11 H 1 0.891 0.020 . 2 . . . A 26 VAL HG11 . 25725 1 164 . 1 1 26 26 VAL HG12 H 1 0.891 0.020 . 2 . . . A 26 VAL HG12 . 25725 1 165 . 1 1 26 26 VAL HG13 H 1 0.891 0.020 . 2 . . . A 26 VAL HG13 . 25725 1 166 . 1 1 26 26 VAL HG21 H 1 0.833 0.020 . 2 . . . A 26 VAL HG21 . 25725 1 167 . 1 1 26 26 VAL HG22 H 1 0.833 0.020 . 2 . . . A 26 VAL HG22 . 25725 1 168 . 1 1 26 26 VAL HG23 H 1 0.833 0.020 . 2 . . . A 26 VAL HG23 . 25725 1 169 . 1 1 27 27 ILE H H 1 7.300 0.020 . 1 . . . A 27 ILE H . 25725 1 170 . 1 1 27 27 ILE HA H 1 4.018 0.020 . 1 . . . A 27 ILE HA . 25725 1 171 . 1 1 27 27 ILE HB H 1 1.682 0.020 . 1 . . . A 27 ILE HB . 25725 1 172 . 1 1 27 27 ILE HG12 H 1 1.378 0.020 . 2 . . . A 27 ILE HG12 . 25725 1 173 . 1 1 27 27 ILE HG13 H 1 1.106 0.020 . 2 . . . A 27 ILE HG13 . 25725 1 174 . 1 1 27 27 ILE HG21 H 1 0.790 0.020 . 1 . . . A 27 ILE HG21 . 25725 1 175 . 1 1 27 27 ILE HG22 H 1 0.790 0.020 . 1 . . . A 27 ILE HG22 . 25725 1 176 . 1 1 27 27 ILE HG23 H 1 0.790 0.020 . 1 . . . A 27 ILE HG23 . 25725 1 177 . 1 1 27 27 ILE HD11 H 1 0.765 0.020 . 1 . . . A 27 ILE HD11 . 25725 1 178 . 1 1 27 27 ILE HD12 H 1 0.765 0.020 . 1 . . . A 27 ILE HD12 . 25725 1 179 . 1 1 27 27 ILE HD13 H 1 0.765 0.020 . 1 . . . A 27 ILE HD13 . 25725 1 stop_ save_