data_17662 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17662 _Entry.Title ; Solution structure of the long sarafotoxin srtx-m ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-24 _Entry.Accession_date 2011-05-24 _Entry.Last_release_date 2012-05-09 _Entry.Original_release_date 2012-05-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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.Entry_ID 1 Florence Cordier . . . 17662 2 Adelajda Zorba . . . 17662 3 Marianna Hajj . . . 17662 4 Frederic Ducancel . . . 17662 5 Denis Servent . . . 17662 6 Muriel Delepierre . . . 17662 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' . 17662 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'endothelin-like peptide' . 17662 'long sarafotoxin' . 17662 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17662 coupling_constants 1 17662 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 17662 'coupling constants' 8 17662 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 . . 2012-05-09 2011-05-24 original author . 17662 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17661 'sarafotoxin srtx-i3' 17662 PDB 2LDF 'BMRB Entry Tracking System' 17662 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17662 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21889567 _Citation.Full_citation . _Citation.Title 'Pharmacological and structural characterization of long-sarafotoxins, a new family of endothelin-like peptides: Role of the C-terminus extension.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochimie _Citation.Journal_name_full Biochimie _Citation.Journal_volume 94 _Citation.Journal_issue 2 _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 461 _Citation.Page_last 470 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Gilles Mourier . . . 17662 1 2 Mariana Hajj . . . 17662 1 3 Florence Cordier . . . 17662 1 4 Adelajda Zorba . . . 17662 1 5 XingHuang Gao . . . 17662 1 6 Tolga Coskun . . . 17662 1 7 Amaury Herbet . . . 17662 1 8 Elodie Marcon . . . 17662 1 9 Fabrice Beau . . . 17662 1 10 Muriel Delepierre . . . 17662 1 11 Frederic Ducancel . . . 17662 1 12 Denis Servent . . . 17662 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17662 _Assembly.ID 1 _Assembly.Name srtx-m _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 srtx-m 1 $srtx-m A . yes native no no . . . 17662 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_srtx-m _Entity.Sf_category entity _Entity.Sf_framecode srtx-m _Entity.Entry_ID 17662 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name srtx-m _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 ; CSCNDINDKECMYFCHQDVI WDEP ; _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 24 _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 2910.222 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2LDF . "Solution Structure Of The Long Sarafotoxin Srtx-M" . . . . . 100.00 24 100.00 100.00 2.61e-08 . . . . 17662 1 stop_ 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 . CYS . 17662 1 2 . SER . 17662 1 3 . CYS . 17662 1 4 . ASN . 17662 1 5 . ASP . 17662 1 6 . ILE . 17662 1 7 . ASN . 17662 1 8 . ASP . 17662 1 9 . LYS . 17662 1 10 . GLU . 17662 1 11 . CYS . 17662 1 12 . MET . 17662 1 13 . TYR . 17662 1 14 . PHE . 17662 1 15 . CYS . 17662 1 16 . HIS . 17662 1 17 . GLN . 17662 1 18 . ASP . 17662 1 19 . VAL . 17662 1 20 . ILE . 17662 1 21 . TRP . 17662 1 22 . ASP . 17662 1 23 . GLU . 17662 1 24 . PRO . 17662 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 . CYS 1 1 17662 1 . SER 2 2 17662 1 . CYS 3 3 17662 1 . ASN 4 4 17662 1 . ASP 5 5 17662 1 . ILE 6 6 17662 1 . ASN 7 7 17662 1 . ASP 8 8 17662 1 . LYS 9 9 17662 1 . GLU 10 10 17662 1 . CYS 11 11 17662 1 . MET 12 12 17662 1 . TYR 13 13 17662 1 . PHE 14 14 17662 1 . CYS 15 15 17662 1 . HIS 16 16 17662 1 . GLN 17 17 17662 1 . ASP 18 18 17662 1 . VAL 19 19 17662 1 . ILE 20 20 17662 1 . TRP 21 21 17662 1 . ASP 22 22 17662 1 . GLU 23 23 17662 1 . PRO 24 24 17662 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 17662 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $srtx-m . 42165 organism . 'Atractaspis microlepidota' snake . . Eukaryota Metazoa Atractaspis microlepidota . . . . . . . . . . . . . . . . . . . . . 17662 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 17662 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $srtx-m . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17662 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17662 _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 srtx-m 'natural abundance' . . 1 $srtx-m . . 1.5 . . mM . . . . 17662 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17662 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17662 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_25C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_25C _Sample_condition_list.Entry_ID 17662 _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 'ionic strength' 0 . M 17662 1 pH 5 . pH 17662 1 pressure 1 . atm 17662 1 temperature 298 . K 17662 1 stop_ save_ save_sample_35C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_35C _Sample_condition_list.Entry_ID 17662 _Sample_condition_list.ID 2 _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 . M 17662 2 pH 5 . pH 17662 2 pressure 1 . atm 17662 2 temperature 308 . K 17662 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17662 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17662 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17662 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17662 _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' . . 17662 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17662 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17662 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17662 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17662 3 'data analysis' 17662 3 'peak picking' 17662 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17662 _Software.ID 4 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17662 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17662 4 'structure solution' 17662 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17662 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Spectrometer equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17662 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17662 _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 Varian INOVA . 600 'Spectrometer equipped with a cryoprobe' . . 17662 1 2 spectrometer_2 Varian INOVA . 500 . . . 17662 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 17662 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_25C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17662 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_25C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17662 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_25C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17662 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_35C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17662 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_35C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17662 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_25C . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17662 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_25C . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17662 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_35C . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17662 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 17662 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17662 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 17662 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_25C _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 COSY' . . . 17662 1 2 '2D 1H-1H TOCSY' . . . 17662 1 3 '2D 1H-1H NOESY' . . . 17662 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 CYS HA H 1 4.319 . . 1 . . . . 1 CYS HA . 17662 1 2 . 1 1 1 1 CYS HB2 H 1 3.318 . . 2 . . . . 1 CYS HB2 . 17662 1 3 . 1 1 1 1 CYS HB3 H 1 3.272 . . 2 . . . . 1 CYS HB3 . 17662 1 4 . 1 1 2 2 SER H H 1 8.891 . . 1 . . . . 2 SER HN . 17662 1 5 . 1 1 2 2 SER HA H 1 4.658 . . 1 . . . . 2 SER HA . 17662 1 6 . 1 1 2 2 SER HB2 H 1 3.776 . . 2 . . . . 2 SER HB2 . 17662 1 7 . 1 1 2 2 SER HB3 H 1 3.776 . . 2 . . . . 2 SER HB3 . 17662 1 8 . 1 1 3 3 CYS H H 1 8.399 . . 1 . . . . 3 CYS HN . 17662 1 9 . 1 1 3 3 CYS HA H 1 4.800 . . 1 . . . . 3 CYS HA . 17662 1 10 . 1 1 3 3 CYS HB2 H 1 3.169 . . 2 . . . . 3 CYS HB2 . 17662 1 11 . 1 1 3 3 CYS HB3 H 1 2.768 . . 2 . . . . 3 CYS HB3 . 17662 1 12 . 1 1 4 4 ASN H H 1 8.728 . . 1 . . . . 4 ASN HN . 17662 1 13 . 1 1 4 4 ASN HA H 1 4.587 . . 1 . . . . 4 ASN HA . 17662 1 14 . 1 1 4 4 ASN HB2 H 1 2.763 . . 2 . . . . 4 ASN HB2 . 17662 1 15 . 1 1 4 4 ASN HB3 H 1 2.763 . . 2 . . . . 4 ASN HB3 . 17662 1 16 . 1 1 4 4 ASN HD21 H 1 6.875 . . 2 . . . . 4 ASN HD21 . 17662 1 17 . 1 1 4 4 ASN HD22 H 1 7.569 . . 2 . . . . 4 ASN HD22 . 17662 1 18 . 1 1 5 5 ASP H H 1 8.095 . . 1 . . . . 5 ASP HN . 17662 1 19 . 1 1 5 5 ASP HA H 1 4.734 . . 1 . . . . 5 ASP HA . 17662 1 20 . 1 1 5 5 ASP HB2 H 1 2.938 . . 2 . . . . 5 ASP HB2 . 17662 1 21 . 1 1 5 5 ASP HB3 H 1 2.780 . . 2 . . . . 5 ASP HB3 . 17662 1 22 . 1 1 6 6 ILE H H 1 8.163 . . 1 . . . . 6 ILE HN . 17662 1 23 . 1 1 6 6 ILE HA H 1 4.147 . . 1 . . . . 6 ILE HA . 17662 1 24 . 1 1 6 6 ILE HB H 1 1.896 . . 1 . . . . 6 ILE HB . 17662 1 25 . 1 1 6 6 ILE HG12 H 1 1.325 . . 9 . . . . 6 ILE HG12 . 17662 1 26 . 1 1 6 6 ILE HG13 H 1 1.170 . . 9 . . . . 6 ILE HG13 . 17662 1 27 . 1 1 6 6 ILE HG21 H 1 0.881 . . 4 . . . . 6 ILE HG21 . 17662 1 28 . 1 1 6 6 ILE HG22 H 1 0.881 . . 4 . . . . 6 ILE HG22 . 17662 1 29 . 1 1 6 6 ILE HG23 H 1 0.881 . . 4 . . . . 6 ILE HG23 . 17662 1 30 . 1 1 6 6 ILE HD11 H 1 0.807 . . 1 . . . . 6 ILE HD11 . 17662 1 31 . 1 1 6 6 ILE HD12 H 1 0.807 . . 1 . . . . 6 ILE HD12 . 17662 1 32 . 1 1 6 6 ILE HD13 H 1 0.807 . . 1 . . . . 6 ILE HD13 . 17662 1 33 . 1 1 7 7 ASN H H 1 8.094 . . 1 . . . . 7 ASN HN . 17662 1 34 . 1 1 7 7 ASN HA H 1 4.655 . . 1 . . . . 7 ASN HA . 17662 1 35 . 1 1 7 7 ASN HB2 H 1 2.846 . . 2 . . . . 7 ASN HB2 . 17662 1 36 . 1 1 7 7 ASN HB3 H 1 2.770 . . 2 . . . . 7 ASN HB3 . 17662 1 37 . 1 1 7 7 ASN HD21 H 1 6.917 . . 2 . . . . 7 ASN HD21 . 17662 1 38 . 1 1 7 7 ASN HD22 H 1 7.622 . . 2 . . . . 7 ASN HD22 . 17662 1 39 . 1 1 8 8 ASP H H 1 7.786 . . 1 . . . . 8 ASP HN . 17662 1 40 . 1 1 8 8 ASP HA H 1 4.652 . . 1 . . . . 8 ASP HA . 17662 1 41 . 1 1 8 8 ASP HB2 H 1 3.112 . . 2 . . . . 8 ASP HB2 . 17662 1 42 . 1 1 8 8 ASP HB3 H 1 2.754 . . 2 . . . . 8 ASP HB3 . 17662 1 43 . 1 1 9 9 LYS H H 1 8.379 . . 1 . . . . 9 LYS HN . 17662 1 44 . 1 1 9 9 LYS HA H 1 3.937 . . 1 . . . . 9 LYS HA . 17662 1 45 . 1 1 9 9 LYS HB2 H 1 1.793 . . 2 . . . . 9 LYS HB2 . 17662 1 46 . 1 1 9 9 LYS HB3 H 1 1.793 . . 2 . . . . 9 LYS HB3 . 17662 1 47 . 1 1 9 9 LYS HG2 H 1 1.488 . . 2 . . . . 9 LYS HG2 . 17662 1 48 . 1 1 9 9 LYS HG3 H 1 1.387 . . 2 . . . . 9 LYS HG3 . 17662 1 49 . 1 1 9 9 LYS HD2 H 1 1.632 . . 2 . . . . 9 LYS HD2 . 17662 1 50 . 1 1 9 9 LYS HD3 H 1 1.632 . . 2 . . . . 9 LYS HD3 . 17662 1 51 . 1 1 9 9 LYS HE2 H 1 2.957 . . 2 . . . . 9 LYS HE2 . 17662 1 52 . 1 1 9 9 LYS HE3 H 1 2.957 . . 2 . . . . 9 LYS HE3 . 17662 1 53 . 1 1 9 9 LYS HZ1 H 1 7.498 . . 1 . . . . 9 LYS HZ1 . 17662 1 54 . 1 1 9 9 LYS HZ2 H 1 7.498 . . 1 . . . . 9 LYS HZ2 . 17662 1 55 . 1 1 9 9 LYS HZ3 H 1 7.498 . . 1 . . . . 9 LYS HZ3 . 17662 1 56 . 1 1 10 10 GLU H H 1 8.265 . . 1 . . . . 10 GLU HN . 17662 1 57 . 1 1 10 10 GLU HA H 1 4.153 . . 1 . . . . 10 GLU HA . 17662 1 58 . 1 1 10 10 GLU HB2 H 1 2.089 . . 2 . . . . 10 GLU HB2 . 17662 1 59 . 1 1 10 10 GLU HB3 H 1 2.089 . . 2 . . . . 10 GLU HB3 . 17662 1 60 . 1 1 10 10 GLU HG2 H 1 2.446 . . 2 . . . . 10 GLU HG2 . 17662 1 61 . 1 1 10 10 GLU HG3 H 1 2.446 . . 2 . . . . 10 GLU HG3 . 17662 1 62 . 1 1 11 11 CYS H H 1 7.703 . . 1 . . . . 11 CYS HN . 17662 1 63 . 1 1 11 11 CYS HA H 1 4.257 . . 1 . . . . 11 CYS HA . 17662 1 64 . 1 1 11 11 CYS HB2 H 1 3.145 . . 2 . . . . 11 CYS HB2 . 17662 1 65 . 1 1 11 11 CYS HB3 H 1 3.070 . . 2 . . . . 11 CYS HB3 . 17662 1 66 . 1 1 12 12 MET H H 1 8.133 . . 1 . . . . 12 MET HN . 17662 1 67 . 1 1 12 12 MET HA H 1 4.137 . . 1 . . . . 12 MET HA . 17662 1 68 . 1 1 12 12 MET HB2 H 1 2.000 . . 2 . . . . 12 MET HB2 . 17662 1 69 . 1 1 12 12 MET HB3 H 1 1.895 . . 2 . . . . 12 MET HB3 . 17662 1 70 . 1 1 12 12 MET HG2 H 1 2.472 . . 2 . . . . 12 MET HG2 . 17662 1 71 . 1 1 12 12 MET HG3 H 1 2.472 . . 2 . . . . 12 MET HG3 . 17662 1 72 . 1 1 12 12 MET HE1 H 1 1.962 . . 1 . . . . 12 MET HE1 . 17662 1 73 . 1 1 12 12 MET HE2 H 1 1.962 . . 1 . . . . 12 MET HE2 . 17662 1 74 . 1 1 12 12 MET HE3 H 1 1.962 . . 1 . . . . 12 MET HE3 . 17662 1 75 . 1 1 13 13 TYR H H 1 7.819 . . 1 . . . . 13 TYR HN . 17662 1 76 . 1 1 13 13 TYR HA H 1 4.250 . . 1 . . . . 13 TYR HA . 17662 1 77 . 1 1 13 13 TYR HB2 H 1 2.927 . . 2 . . . . 13 TYR HB2 . 17662 1 78 . 1 1 13 13 TYR HB3 H 1 2.927 . . 2 . . . . 13 TYR HB3 . 17662 1 79 . 1 1 13 13 TYR HD1 H 1 6.782 . . 2 . . . . 13 TYR HD1 . 17662 1 80 . 1 1 13 13 TYR HD2 H 1 6.782 . . 2 . . . . 13 TYR HD2 . 17662 1 81 . 1 1 13 13 TYR HE1 H 1 6.683 . . 2 . . . . 13 TYR HE1 . 17662 1 82 . 1 1 13 13 TYR HE2 H 1 6.683 . . 2 . . . . 13 TYR HE2 . 17662 1 83 . 1 1 14 14 PHE H H 1 7.975 . . 1 . . . . 14 PHE HN . 17662 1 84 . 1 1 14 14 PHE HA H 1 4.268 . . 1 . . . . 14 PHE HA . 17662 1 85 . 1 1 14 14 PHE HB2 H 1 3.177 . . 2 . . . . 14 PHE HB2 . 17662 1 86 . 1 1 14 14 PHE HB3 H 1 3.089 . . 2 . . . . 14 PHE HB3 . 17662 1 87 . 1 1 14 14 PHE HD1 H 1 7.293 . . 2 . . . . 14 PHE HD1 . 17662 1 88 . 1 1 14 14 PHE HD2 H 1 7.293 . . 2 . . . . 14 PHE HD2 . 17662 1 89 . 1 1 14 14 PHE HE1 H 1 7.362 . . 2 . . . . 14 PHE HE1 . 17662 1 90 . 1 1 14 14 PHE HE2 H 1 7.362 . . 2 . . . . 14 PHE HE2 . 17662 1 91 . 1 1 14 14 PHE HZ H 1 7.370 . . 1 . . . . 14 PHE HZ . 17662 1 92 . 1 1 15 15 CYS H H 1 8.308 . . 1 . . . . 15 CYS HN . 17662 1 93 . 1 1 15 15 CYS HA H 1 4.572 . . 1 . . . . 15 CYS HA . 17662 1 94 . 1 1 15 15 CYS HB2 H 1 3.184 . . 2 . . . . 15 CYS HB2 . 17662 1 95 . 1 1 15 15 CYS HB3 H 1 2.951 . . 2 . . . . 15 CYS HB3 . 17662 1 96 . 1 1 16 16 HIS H H 1 8.017 . . 1 . . . . 16 HIS HN . 17662 1 97 . 1 1 16 16 HIS HA H 1 4.557 . . 1 . . . . 16 HIS HA . 17662 1 98 . 1 1 16 16 HIS HB2 H 1 3.256 . . 2 . . . . 16 HIS HB2 . 17662 1 99 . 1 1 16 16 HIS HB3 H 1 3.190 . . 2 . . . . 16 HIS HB3 . 17662 1 100 . 1 1 16 16 HIS HD2 H 1 7.174 . . 2 . . . . 16 HIS HD2 . 17662 1 101 . 1 1 16 16 HIS HE1 H 1 8.475 . . 2 . . . . 16 HIS HE1 . 17662 1 102 . 1 1 17 17 GLN H H 1 8.129 . . 1 . . . . 17 GLN HN . 17662 1 103 . 1 1 17 17 GLN HA H 1 4.214 . . 1 . . . . 17 GLN HA . 17662 1 104 . 1 1 17 17 GLN HB2 H 1 2.015 . . 2 . . . . 17 GLN HB2 . 17662 1 105 . 1 1 17 17 GLN HB3 H 1 1.895 . . 2 . . . . 17 GLN HB3 . 17662 1 106 . 1 1 17 17 GLN HG2 H 1 2.195 . . 2 . . . . 17 GLN HG2 . 17662 1 107 . 1 1 17 17 GLN HG3 H 1 2.195 . . 2 . . . . 17 GLN HG3 . 17662 1 108 . 1 1 17 17 GLN HE21 H 1 6.726 . . 2 . . . . 17 GLN HE21 . 17662 1 109 . 1 1 17 17 GLN HE22 H 1 7.248 . . 2 . . . . 17 GLN HE22 . 17662 1 110 . 1 1 18 18 ASP H H 1 8.300 . . 1 . . . . 18 ASP HN . 17662 1 111 . 1 1 18 18 ASP HA H 1 4.600 . . 1 . . . . 18 ASP HA . 17662 1 112 . 1 1 18 18 ASP HB2 H 1 2.835 . . 2 . . . . 18 ASP HB2 . 17662 1 113 . 1 1 18 18 ASP HB3 H 1 2.722 . . 2 . . . . 18 ASP HB3 . 17662 1 114 . 1 1 19 19 VAL H H 1 7.867 . . 1 . . . . 19 VAL HN . 17662 1 115 . 1 1 19 19 VAL HA H 1 4.018 . . 1 . . . . 19 VAL HA . 17662 1 116 . 1 1 19 19 VAL HB H 1 1.894 . . 1 . . . . 19 VAL HB . 17662 1 117 . 1 1 19 19 VAL HG11 H 1 0.688 . . 4 . . . . 19 VAL HG11 . 17662 1 118 . 1 1 19 19 VAL HG12 H 1 0.688 . . 4 . . . . 19 VAL HG12 . 17662 1 119 . 1 1 19 19 VAL HG13 H 1 0.688 . . 4 . . . . 19 VAL HG13 . 17662 1 120 . 1 1 19 19 VAL HG21 H 1 0.776 . . 4 . . . . 19 VAL HG21 . 17662 1 121 . 1 1 19 19 VAL HG22 H 1 0.776 . . 4 . . . . 19 VAL HG22 . 17662 1 122 . 1 1 19 19 VAL HG23 H 1 0.776 . . 4 . . . . 19 VAL HG23 . 17662 1 123 . 1 1 20 20 ILE H H 1 7.982 . . 1 . . . . 20 ILE HN . 17662 1 124 . 1 1 20 20 ILE HA H 1 4.070 . . 1 . . . . 20 ILE HA . 17662 1 125 . 1 1 20 20 ILE HB H 1 1.732 . . 1 . . . . 20 ILE HB . 17662 1 126 . 1 1 20 20 ILE HG12 H 1 1.313 . . 9 . . . . 20 ILE HG12 . 17662 1 127 . 1 1 20 20 ILE HG13 H 1 1.050 . . 9 . . . . 20 ILE HG13 . 17662 1 128 . 1 1 20 20 ILE HG21 H 1 0.742 . . 4 . . . . 20 ILE HG21 . 17662 1 129 . 1 1 20 20 ILE HG22 H 1 0.742 . . 4 . . . . 20 ILE HG22 . 17662 1 130 . 1 1 20 20 ILE HG23 H 1 0.742 . . 4 . . . . 20 ILE HG23 . 17662 1 131 . 1 1 20 20 ILE HD11 H 1 0.742 . . 1 . . . . 20 ILE HD11 . 17662 1 132 . 1 1 20 20 ILE HD12 H 1 0.742 . . 1 . . . . 20 ILE HD12 . 17662 1 133 . 1 1 20 20 ILE HD13 H 1 0.742 . . 1 . . . . 20 ILE HD13 . 17662 1 134 . 1 1 21 21 TRP H H 1 8.052 . . 1 . . . . 21 TRP HN . 17662 1 135 . 1 1 21 21 TRP HA H 1 4.610 . . 1 . . . . 21 TRP HA . 17662 1 136 . 1 1 21 21 TRP HB2 H 1 3.201 . . 2 . . . . 21 TRP HB2 . 17662 1 137 . 1 1 21 21 TRP HB3 H 1 3.131 . . 2 . . . . 21 TRP HB3 . 17662 1 138 . 1 1 21 21 TRP HD1 H 1 7.161 . . 1 . . . . 21 TRP HD1 . 17662 1 139 . 1 1 21 21 TRP HE1 H 1 10.007 . . 2 . . . . 21 TRP HE1 . 17662 1 140 . 1 1 21 21 TRP HE3 H 1 7.528 . . 2 . . . . 21 TRP HE3 . 17662 1 141 . 1 1 21 21 TRP HZ2 H 1 7.381 . . 2 . . . . 21 TRP HZ2 . 17662 1 142 . 1 1 21 21 TRP HZ3 H 1 7.053 . . 2 . . . . 21 TRP HZ3 . 17662 1 143 . 1 1 21 21 TRP HH2 H 1 7.141 . . 1 . . . . 21 TRP HH2 . 17662 1 144 . 1 1 22 22 ASP H H 1 8.011 . . 1 . . . . 22 ASP HN . 17662 1 145 . 1 1 22 22 ASP HA H 1 4.546 . . 1 . . . . 22 ASP HA . 17662 1 146 . 1 1 22 22 ASP HB2 H 1 2.581 . . 2 . . . . 22 ASP HB2 . 17662 1 147 . 1 1 22 22 ASP HB3 H 1 2.535 . . 2 . . . . 22 ASP HB3 . 17662 1 148 . 1 1 23 23 GLU H H 1 7.830 . . 1 . . . . 23 GLU HN . 17662 1 149 . 1 1 23 23 GLU HA H 1 4.463 . . 1 . . . . 23 GLU HA . 17662 1 150 . 1 1 23 23 GLU HB2 H 1 1.986 . . 2 . . . . 23 GLU HB2 . 17662 1 151 . 1 1 23 23 GLU HB3 H 1 1.767 . . 2 . . . . 23 GLU HB3 . 17662 1 152 . 1 1 23 23 GLU HG2 H 1 2.360 . . 2 . . . . 23 GLU HG2 . 17662 1 153 . 1 1 23 23 GLU HG3 H 1 2.360 . . 2 . . . . 23 GLU HG3 . 17662 1 154 . 1 1 24 24 PRO HA H 1 4.307 . . 1 . . . . 24 PRO HA . 17662 1 155 . 1 1 24 24 PRO HB2 H 1 2.226 . . 2 . . . . 24 PRO HB2 . 17662 1 156 . 1 1 24 24 PRO HB3 H 1 1.981 . . 2 . . . . 24 PRO HB3 . 17662 1 157 . 1 1 24 24 PRO HG2 H 1 1.951 . . 2 . . . . 24 PRO HG2 . 17662 1 158 . 1 1 24 24 PRO HG3 H 1 1.951 . . 2 . . . . 24 PRO HG3 . 17662 1 159 . 1 1 24 24 PRO HD2 H 1 3.640 . . 2 . . . . 24 PRO HD2 . 17662 1 160 . 1 1 24 24 PRO HD3 H 1 3.640 . . 2 . . . . 24 PRO HD3 . 17662 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 27 17662 1 1 28 17662 1 1 29 17662 1 2 117 17662 1 2 118 17662 1 2 119 17662 1 2 120 17662 1 2 121 17662 1 2 122 17662 1 3 128 17662 1 3 129 17662 1 3 130 17662 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 17662 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_25C _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-1H COSY' . . . 17662 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 SER H H 1 . . 1 1 2 2 SER HA H 1 . 8.5 . . 1.5 . . 1 2 SER HN 1 2 SER HA . 17662 1 2 3JHNHA . 1 1 3 3 CYS H H 1 . . 1 1 3 3 CYS HA H 1 . 9.4 . . 1.5 . . 1 3 CYS HN 1 3 CYS HA . 17662 1 3 3JHNHA . 1 1 4 4 ASN H H 1 . . 1 1 4 4 ASN HA H 1 . 6.3 . . 1.5 . . 1 4 ASN HN 1 4 ASN HA . 17662 1 4 3JHNHA . 1 1 8 8 ASP H H 1 . . 1 1 8 8 ASP HA H 1 . 4.6 . . 1.5 . . 1 8 ASP HN 1 8 ASP HA . 17662 1 5 3JHNHA . 1 1 9 9 LYS H H 1 . . 1 1 9 9 LYS HA H 1 . 3.5 . . 1.5 . . 1 9 LYS HN 1 9 LYS HA . 17662 1 6 3JHNHA . 1 1 10 10 GLU H H 1 . . 1 1 10 10 GLU HA H 1 . 6.1 . . 1.5 . . 1 10 GLU HN 1 10 GLU HA . 17662 1 7 3JHNHA . 1 1 11 11 CYS H H 1 . . 1 1 11 11 CYS HA H 1 . 3.7 . . 1.5 . . 1 11 CYS HN 1 11 CYS HA . 17662 1 8 3JHNHA . 1 1 19 19 VAL H H 1 . . 1 1 19 19 VAL HA H 1 . 8.1 . . 1.5 . . 1 19 VAL HN 1 19 VAL HA . 17662 1 stop_ save_