data_30409 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30409 _Entry.Title ; Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-14 _Entry.Accession_date 2018-02-14 _Entry.Last_release_date 2018-03-14 _Entry.Original_release_date 2018-03-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30409 stop_ 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 K. Rosengren K. J. . . 30409 2 B. Carstens B. B. . . 30409 3 R. Clark R. J. . . 30409 4 U. Goransson U. . . . 30409 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30409 Antifungal . 30409 'Disulfide rich peptide' . 30409 'Marine sponge' . 30409 'Structure from MOLMOL' . 30409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30409 spectral_peak_list 1 30409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 30409 '15N chemical shifts' 26 30409 '1H chemical shifts' 126 30409 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 . . 2018-03-16 . original BMRB . 30409 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CFB . 30409 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30409 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jnatprod.5b00210 _Citation.PubMed_ID 26222779 _Citation.Full_citation . _Citation.Title ; Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full . _Citation.Journal_volume 78 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6025 _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 1886 _Citation.Page_last 1893 _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 B. Carstens B. B. . . 30409 1 2 K. Rosengren K. J. . . 30409 1 3 S. Gunasekera S. . . . 30409 1 4 S. Schempp S. . . . 30409 1 5 L. Bohlin L. . . . 30409 1 6 M. Dahlstrom M. . . . 30409 1 7 R. Clark R. J. . . 30409 1 8 U. Goransson U. . . . 30409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30409 _Assembly.ID 1 _Assembly.Name 'barrettide A' _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 entity_1 1 $entity_1 A A yes . . . . . . 30409 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30409 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DVSPCFCVEDETSGAKTCVP DNCDASRGTNP ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3220.458 _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 . ASP . 30409 1 2 . VAL . 30409 1 3 . SER . 30409 1 4 . PRO . 30409 1 5 . CYS . 30409 1 6 . PHE . 30409 1 7 . CYS . 30409 1 8 . VAL . 30409 1 9 . GLU . 30409 1 10 . ASP . 30409 1 11 . GLU . 30409 1 12 . THR . 30409 1 13 . SER . 30409 1 14 . GLY . 30409 1 15 . ALA . 30409 1 16 . LYS . 30409 1 17 . THR . 30409 1 18 . CYS . 30409 1 19 . VAL . 30409 1 20 . PRO . 30409 1 21 . ASP . 30409 1 22 . ASN . 30409 1 23 . CYS . 30409 1 24 . ASP . 30409 1 25 . ALA . 30409 1 26 . SER . 30409 1 27 . ARG . 30409 1 28 . GLY . 30409 1 29 . THR . 30409 1 30 . ASN . 30409 1 31 . PRO . 30409 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 . ASP 1 1 30409 1 . VAL 2 2 30409 1 . SER 3 3 30409 1 . PRO 4 4 30409 1 . CYS 5 5 30409 1 . PHE 6 6 30409 1 . CYS 7 7 30409 1 . VAL 8 8 30409 1 . GLU 9 9 30409 1 . ASP 10 10 30409 1 . GLU 11 11 30409 1 . THR 12 12 30409 1 . SER 13 13 30409 1 . GLY 14 14 30409 1 . ALA 15 15 30409 1 . LYS 16 16 30409 1 . THR 17 17 30409 1 . CYS 18 18 30409 1 . VAL 19 19 30409 1 . PRO 20 20 30409 1 . ASP 21 21 30409 1 . ASN 22 22 30409 1 . CYS 23 23 30409 1 . ASP 24 24 30409 1 . ALA 25 25 30409 1 . SER 26 26 30409 1 . ARG 27 27 30409 1 . GLY 28 28 30409 1 . THR 29 29 30409 1 . ASN 30 30 30409 1 . PRO 31 31 30409 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 30409 _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 . 519541 organism . 'Geodia barretti' 'Geodia barretti' . . Eukaryota Metazoa Geodia barretti . . . . . . . . . . . . . 30409 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 30409 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30409 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30409 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM barrettide A, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'barrettide A' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.2 . . mM . . . . 30409 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30409 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.62 mM barrettide A, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'barrettide A' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.62 . . mM . . . . 30409 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 30409 _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 30409 1 pH 5.15 . pH 30409 1 pressure 1 . atm 30409 1 temperature 298 . K 30409 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30409 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30409 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30409 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30409 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30409 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30409 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30409 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30409 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30409 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30409 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30409 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30409 4 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 30409 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 30409 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30409 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 30409 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 1 7 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30409 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 30409 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30409 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30409 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30409 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 30409 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 30409 1 2 '2D 1H-1H TOCSY' . . . 30409 1 3 '2D 1H-15N HSQC' . . . 30409 1 4 '2D 1H-13C HSQC' . . . 30409 1 5 '2D 1H-1H NOESY' . . . 30409 1 6 '2D 1H-1H TOCSY' . . . 30409 1 7 '2D 1H-1H ECOSY' . . . 30409 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.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 ASP HA H 1 4.243 0.000 . . . . . . A 1 ASP HA . 30409 1 2 . 1 1 1 1 ASP HB2 H 1 2.767 0.000 . . . . . . A 1 ASP HB2 . 30409 1 3 . 1 1 1 1 ASP HB3 H 1 2.613 0.000 . . . . . . A 1 ASP HB3 . 30409 1 4 . 1 1 1 1 ASP CA C 13 53.393 0.000 . . . . . . A 1 ASP CA . 30409 1 5 . 1 1 1 1 ASP CB C 13 39.977 0.000 . . . . . . A 1 ASP CB . 30409 1 6 . 1 1 2 2 VAL HA H 1 4.140 0.000 . . . . . . A 2 VAL HA . 30409 1 7 . 1 1 2 2 VAL HB H 1 2.010 0.002 . . . . . . A 2 VAL HB . 30409 1 8 . 1 1 2 2 VAL CA C 13 62.179 0.000 . . . . . . A 2 VAL CA . 30409 1 9 . 1 1 2 2 VAL CB C 13 32.977 0.000 . . . . . . A 2 VAL CB . 30409 1 10 . 1 1 2 2 VAL N N 15 119.591 0.000 . . . . . . A 2 VAL N . 30409 1 11 . 1 1 3 3 SER HA H 1 4.712 0.000 . . . . . . A 3 SER HA . 30409 1 12 . 1 1 3 3 SER HB2 H 1 3.824 0.002 . . . . . . A 3 SER HB2 . 30409 1 13 . 1 1 3 3 SER HB3 H 1 3.767 0.002 . . . . . . A 3 SER HB3 . 30409 1 14 . 1 1 3 3 SER CA C 13 56.449 0.000 . . . . . . A 3 SER CA . 30409 1 15 . 1 1 3 3 SER CB C 13 63.495 0.000 . . . . . . A 3 SER CB . 30409 1 16 . 1 1 3 3 SER N N 15 121.461 0.000 . . . . . . A 3 SER N . 30409 1 17 . 1 1 4 4 PRO HA H 1 4.344 0.000 . . . . . . A 4 PRO HA . 30409 1 18 . 1 1 4 4 PRO HB2 H 1 2.210 0.002 . . . . . . A 4 PRO HB2 . 30409 1 19 . 1 1 4 4 PRO HB3 H 1 1.858 0.000 . . . . . . A 4 PRO HB3 . 30409 1 20 . 1 1 4 4 PRO HG2 H 1 1.977 0.002 . . . . . . A 4 PRO HG2 . 30409 1 21 . 1 1 4 4 PRO HG3 H 1 1.977 0.002 . . . . . . A 4 PRO HG3 . 30409 1 22 . 1 1 4 4 PRO HD2 H 1 3.781 0.002 . . . . . . A 4 PRO HD2 . 30409 1 23 . 1 1 4 4 PRO HD3 H 1 3.716 0.002 . . . . . . A 4 PRO HD3 . 30409 1 24 . 1 1 4 4 PRO CA C 13 63.402 0.000 . . . . . . A 4 PRO CA . 30409 1 25 . 1 1 4 4 PRO CB C 13 32.266 0.000 . . . . . . A 4 PRO CB . 30409 1 26 . 1 1 4 4 PRO CG C 13 27.405 0.000 . . . . . . A 4 PRO CG . 30409 1 27 . 1 1 5 5 CYS HA H 1 5.075 0.002 . . . . . . A 5 CYS HA . 30409 1 28 . 1 1 5 5 CYS HB2 H 1 3.093 0.002 . . . . . . A 5 CYS HB2 . 30409 1 29 . 1 1 5 5 CYS HB3 H 1 2.575 0.003 . . . . . . A 5 CYS HB3 . 30409 1 30 . 1 1 5 5 CYS CA C 13 54.800 0.000 . . . . . . A 5 CYS CA . 30409 1 31 . 1 1 5 5 CYS CB C 13 37.266 0.000 . . . . . . A 5 CYS CB . 30409 1 32 . 1 1 5 5 CYS N N 15 118.203 0.000 . . . . . . A 5 CYS N . 30409 1 33 . 1 1 6 6 PHE HA H 1 4.925 0.000 . . . . . . A 6 PHE HA . 30409 1 34 . 1 1 6 6 PHE HB2 H 1 3.039 0.002 . . . . . . A 6 PHE HB2 . 30409 1 35 . 1 1 6 6 PHE HB3 H 1 3.039 0.002 . . . . . . A 6 PHE HB3 . 30409 1 36 . 1 1 6 6 PHE HD1 H 1 7.205 0.000 . . . . . . A 6 PHE HD1 . 30409 1 37 . 1 1 6 6 PHE HD2 H 1 7.205 0.000 . . . . . . A 6 PHE HD2 . 30409 1 38 . 1 1 6 6 PHE HE1 H 1 7.255 0.001 . . . . . . A 6 PHE HE1 . 30409 1 39 . 1 1 6 6 PHE HE2 H 1 7.255 0.001 . . . . . . A 6 PHE HE2 . 30409 1 40 . 1 1 6 6 PHE CA C 13 56.832 0.000 . . . . . . A 6 PHE CA . 30409 1 41 . 1 1 6 6 PHE CB C 13 41.481 0.000 . . . . . . A 6 PHE CB . 30409 1 42 . 1 1 6 6 PHE N N 15 129.223 0.000 . . . . . . A 6 PHE N . 30409 1 43 . 1 1 7 7 CYS HA H 1 5.459 0.004 . . . . . . A 7 CYS HA . 30409 1 44 . 1 1 7 7 CYS HB2 H 1 2.927 0.005 . . . . . . A 7 CYS HB2 . 30409 1 45 . 1 1 7 7 CYS HB3 H 1 2.439 0.004 . . . . . . A 7 CYS HB3 . 30409 1 46 . 1 1 7 7 CYS CA C 13 55.421 0.000 . . . . . . A 7 CYS CA . 30409 1 47 . 1 1 7 7 CYS CB C 13 48.822 0.000 . . . . . . A 7 CYS CB . 30409 1 48 . 1 1 7 7 CYS N N 15 124.124 0.000 . . . . . . A 7 CYS N . 30409 1 49 . 1 1 8 8 VAL HA H 1 4.243 0.000 . . . . . . A 8 VAL HA . 30409 1 50 . 1 1 8 8 VAL HB H 1 1.937 0.002 . . . . . . A 8 VAL HB . 30409 1 51 . 1 1 8 8 VAL CA C 13 60.504 0.000 . . . . . . A 8 VAL CA . 30409 1 52 . 1 1 8 8 VAL CB C 13 34.977 0.000 . . . . . . A 8 VAL CB . 30409 1 53 . 1 1 8 8 VAL N N 15 119.761 0.000 . . . . . . A 8 VAL N . 30409 1 54 . 1 1 9 9 GLU HA H 1 4.712 0.000 . . . . . . A 9 GLU HA . 30409 1 55 . 1 1 9 9 GLU HB2 H 1 1.804 0.003 . . . . . . A 9 GLU HB2 . 30409 1 56 . 1 1 9 9 GLU HB3 H 1 1.751 0.003 . . . . . . A 9 GLU HB3 . 30409 1 57 . 1 1 9 9 GLU HG2 H 1 1.993 0.003 . . . . . . A 9 GLU HG2 . 30409 1 58 . 1 1 9 9 GLU HG3 H 1 1.993 0.003 . . . . . . A 9 GLU HG3 . 30409 1 59 . 1 1 9 9 GLU CA C 13 54.921 0.000 . . . . . . A 9 GLU CA . 30409 1 60 . 1 1 9 9 GLU CB C 13 31.362 0.000 . . . . . . A 9 GLU CB . 30409 1 61 . 1 1 9 9 GLU CG C 13 35.646 0.000 . . . . . . A 9 GLU CG . 30409 1 62 . 1 1 9 9 GLU N N 15 124.266 0.000 . . . . . . A 9 GLU N . 30409 1 63 . 1 1 10 10 ASP HA H 1 4.596 0.000 . . . . . . A 10 ASP HA . 30409 1 64 . 1 1 10 10 ASP HB2 H 1 2.906 0.003 . . . . . . A 10 ASP HB2 . 30409 1 65 . 1 1 10 10 ASP HB3 H 1 2.569 0.002 . . . . . . A 10 ASP HB3 . 30409 1 66 . 1 1 10 10 ASP CA C 13 54.004 0.000 . . . . . . A 10 ASP CA . 30409 1 67 . 1 1 10 10 ASP CB C 13 42.553 0.000 . . . . . . A 10 ASP CB . 30409 1 68 . 1 1 10 10 ASP N N 15 125.512 0.000 . . . . . . A 10 ASP N . 30409 1 69 . 1 1 11 11 GLU HA H 1 4.052 0.001 . . . . . . A 11 GLU HA . 30409 1 70 . 1 1 11 11 GLU HB2 H 1 2.069 0.002 . . . . . . A 11 GLU HB2 . 30409 1 71 . 1 1 11 11 GLU HB3 H 1 2.017 0.005 . . . . . . A 11 GLU HB3 . 30409 1 72 . 1 1 11 11 GLU HG2 H 1 2.327 0.002 . . . . . . A 11 GLU HG2 . 30409 1 73 . 1 1 11 11 GLU HG3 H 1 2.327 0.002 . . . . . . A 11 GLU HG3 . 30409 1 74 . 1 1 11 11 GLU CA C 13 58.818 0.000 . . . . . . A 11 GLU CA . 30409 1 75 . 1 1 11 11 GLU CB C 13 29.573 0.000 . . . . . . A 11 GLU CB . 30409 1 76 . 1 1 11 11 GLU CG C 13 35.959 0.000 . . . . . . A 11 GLU CG . 30409 1 77 . 1 1 11 11 GLU N N 15 126.192 0.000 . . . . . . A 11 GLU N . 30409 1 78 . 1 1 12 12 THR HA H 1 4.154 0.000 . . . . . . A 12 THR HA . 30409 1 79 . 1 1 12 12 THR HB H 1 4.197 0.000 . . . . . . A 12 THR HB . 30409 1 80 . 1 1 12 12 THR HG21 H 1 1.170 0.002 . . . . . . A 12 THR HG21 . 30409 1 81 . 1 1 12 12 THR HG22 H 1 1.170 0.002 . . . . . . A 12 THR HG22 . 30409 1 82 . 1 1 12 12 THR HG23 H 1 1.170 0.002 . . . . . . A 12 THR HG23 . 30409 1 83 . 1 1 12 12 THR CA C 13 64.882 0.000 . . . . . . A 12 THR CA . 30409 1 84 . 1 1 12 12 THR CB C 13 68.842 0.000 . . . . . . A 12 THR CB . 30409 1 85 . 1 1 12 12 THR N N 15 113.444 0.000 . . . . . . A 12 THR N . 30409 1 86 . 1 1 13 13 SER HA H 1 4.479 0.000 . . . . . . A 13 SER HA . 30409 1 87 . 1 1 13 13 SER HB2 H 1 3.968 0.000 . . . . . . A 13 SER HB2 . 30409 1 88 . 1 1 13 13 SER HB3 H 1 3.753 0.000 . . . . . . A 13 SER HB3 . 30409 1 89 . 1 1 13 13 SER CA C 13 58.627 0.000 . . . . . . A 13 SER CA . 30409 1 90 . 1 1 13 13 SER CB C 13 65.448 0.000 . . . . . . A 13 SER CB . 30409 1 91 . 1 1 13 13 SER N N 15 115.285 0.000 . . . . . . A 13 SER N . 30409 1 92 . 1 1 14 14 GLY HA2 H 1 3.752 0.002 . . . . . . A 14 GLY HA2 . 30409 1 93 . 1 1 14 14 GLY CA C 13 45.616 0.000 . . . . . . A 14 GLY CA . 30409 1 94 . 1 1 14 14 GLY N N 15 112.339 0.000 . . . . . . A 14 GLY N . 30409 1 95 . 1 1 15 15 ALA HA H 1 4.253 0.000 . . . . . . A 15 ALA HA . 30409 1 96 . 1 1 15 15 ALA HB1 H 1 1.273 0.002 . . . . . . A 15 ALA HB1 . 30409 1 97 . 1 1 15 15 ALA HB2 H 1 1.273 0.002 . . . . . . A 15 ALA HB2 . 30409 1 98 . 1 1 15 15 ALA HB3 H 1 1.273 0.002 . . . . . . A 15 ALA HB3 . 30409 1 99 . 1 1 15 15 ALA CA C 13 52.400 0.000 . . . . . . A 15 ALA CA . 30409 1 100 . 1 1 15 15 ALA CB C 13 19.702 0.000 . . . . . . A 15 ALA CB . 30409 1 101 . 1 1 15 15 ALA N N 15 122.849 0.000 . . . . . . A 15 ALA N . 30409 1 102 . 1 1 16 16 LYS HA H 1 4.959 0.000 . . . . . . A 16 LYS HA . 30409 1 103 . 1 1 16 16 LYS HB2 H 1 1.641 0.003 . . . . . . A 16 LYS HB2 . 30409 1 104 . 1 1 16 16 LYS HB3 H 1 1.641 0.003 . . . . . . A 16 LYS HB3 . 30409 1 105 . 1 1 16 16 LYS HG2 H 1 1.279 0.002 . . . . . . A 16 LYS HG2 . 30409 1 106 . 1 1 16 16 LYS HG3 H 1 1.169 0.002 . . . . . . A 16 LYS HG3 . 30409 1 107 . 1 1 16 16 LYS CA C 13 55.647 0.000 . . . . . . A 16 LYS CA . 30409 1 108 . 1 1 16 16 LYS CB C 13 31.995 2.643 . . . . . . A 16 LYS CB . 30409 1 109 . 1 1 16 16 LYS CG C 13 25.275 0.000 . . . . . . A 16 LYS CG . 30409 1 110 . 1 1 16 16 LYS N N 15 123.189 0.000 . . . . . . A 16 LYS N . 30409 1 111 . 1 1 17 17 THR HA H 1 4.494 0.000 . . . . . . A 17 THR HA . 30409 1 112 . 1 1 17 17 THR HB H 1 3.929 0.002 . . . . . . A 17 THR HB . 30409 1 113 . 1 1 17 17 THR HG21 H 1 1.126 0.002 . . . . . . A 17 THR HG21 . 30409 1 114 . 1 1 17 17 THR HG22 H 1 1.126 0.002 . . . . . . A 17 THR HG22 . 30409 1 115 . 1 1 17 17 THR HG23 H 1 1.126 0.002 . . . . . . A 17 THR HG23 . 30409 1 116 . 1 1 17 17 THR CA C 13 61.759 0.000 . . . . . . A 17 THR CA . 30409 1 117 . 1 1 17 17 THR CB C 13 70.812 0.000 . . . . . . A 17 THR CB . 30409 1 118 . 1 1 17 17 THR N N 15 121.064 0.000 . . . . . . A 17 THR N . 30409 1 119 . 1 1 18 18 CYS HA H 1 5.546 0.008 . . . . . . A 18 CYS HA . 30409 1 120 . 1 1 18 18 CYS HB2 H 1 3.291 0.005 . . . . . . A 18 CYS HB2 . 30409 1 121 . 1 1 18 18 CYS HB3 H 1 3.038 0.007 . . . . . . A 18 CYS HB3 . 30409 1 122 . 1 1 18 18 CYS CA C 13 55.732 0.000 . . . . . . A 18 CYS CA . 30409 1 123 . 1 1 18 18 CYS CB C 13 48.400 0.020 . . . . . . A 18 CYS CB . 30409 1 124 . 1 1 18 18 CYS N N 15 125.512 0.000 . . . . . . A 18 CYS N . 30409 1 125 . 1 1 19 19 VAL HA H 1 4.102 0.001 . . . . . . A 19 VAL HA . 30409 1 126 . 1 1 19 19 VAL HB H 1 1.952 0.002 . . . . . . A 19 VAL HB . 30409 1 127 . 1 1 19 19 VAL CA C 13 59.391 0.000 . . . . . . A 19 VAL CA . 30409 1 128 . 1 1 19 19 VAL CB C 13 35.621 0.000 . . . . . . A 19 VAL CB . 30409 1 129 . 1 1 19 19 VAL N N 15 121.121 0.000 . . . . . . A 19 VAL N . 30409 1 130 . 1 1 20 20 PRO HA H 1 4.661 0.000 . . . . . . A 20 PRO HA . 30409 1 131 . 1 1 20 20 PRO HB2 H 1 2.448 0.000 . . . . . . A 20 PRO HB2 . 30409 1 132 . 1 1 20 20 PRO HB3 H 1 2.453 0.002 . . . . . . A 20 PRO HB3 . 30409 1 133 . 1 1 20 20 PRO HG2 H 1 1.892 0.002 . . . . . . A 20 PRO HG2 . 30409 1 134 . 1 1 20 20 PRO HG3 H 1 1.844 0.002 . . . . . . A 20 PRO HG3 . 30409 1 135 . 1 1 20 20 PRO HD2 H 1 3.652 0.002 . . . . . . A 20 PRO HD2 . 30409 1 136 . 1 1 20 20 PRO HD3 H 1 3.652 0.002 . . . . . . A 20 PRO HD3 . 30409 1 137 . 1 1 20 20 PRO CA C 13 63.249 0.000 . . . . . . A 20 PRO CA . 30409 1 138 . 1 1 20 20 PRO CB C 13 34.804 0.000 . . . . . . A 20 PRO CB . 30409 1 139 . 1 1 20 20 PRO CG C 13 26.047 0.000 . . . . . . A 20 PRO CG . 30409 1 140 . 1 1 21 21 ASP HA H 1 4.250 0.000 . . . . . . A 21 ASP HA . 30409 1 141 . 1 1 21 21 ASP HB2 H 1 2.591 0.002 . . . . . . A 21 ASP HB2 . 30409 1 142 . 1 1 21 21 ASP HB3 H 1 2.494 0.002 . . . . . . A 21 ASP HB3 . 30409 1 143 . 1 1 21 21 ASP CA C 13 55.953 0.000 . . . . . . A 21 ASP CA . 30409 1 144 . 1 1 21 21 ASP CB C 13 41.196 0.000 . . . . . . A 21 ASP CB . 30409 1 145 . 1 1 21 21 ASP N N 15 119.195 0.000 . . . . . . A 21 ASP N . 30409 1 146 . 1 1 22 22 ASN HA H 1 4.442 0.000 . . . . . . A 22 ASN HA . 30409 1 147 . 1 1 22 22 ASN HB2 H 1 2.994 0.002 . . . . . . A 22 ASN HB2 . 30409 1 148 . 1 1 22 22 ASN HB3 H 1 2.667 0.002 . . . . . . A 22 ASN HB3 . 30409 1 149 . 1 1 22 22 ASN HD21 H 1 7.544 0.002 . . . . . . A 22 ASN HD21 . 30409 1 150 . 1 1 22 22 ASN HD22 H 1 6.805 0.002 . . . . . . A 22 ASN HD22 . 30409 1 151 . 1 1 22 22 ASN CA C 13 54.272 0.000 . . . . . . A 22 ASN CA . 30409 1 152 . 1 1 22 22 ASN CB C 13 38.096 0.017 . . . . . . A 22 ASN CB . 30409 1 153 . 1 1 22 22 ASN N N 15 114.379 2.163 . . . . . . A 22 ASN N . 30409 1 154 . 1 1 23 23 CYS HA H 1 4.342 0.002 . . . . . . A 23 CYS HA . 30409 1 155 . 1 1 23 23 CYS HB2 H 1 3.306 0.004 . . . . . . A 23 CYS HB2 . 30409 1 156 . 1 1 23 23 CYS HB3 H 1 2.873 0.002 . . . . . . A 23 CYS HB3 . 30409 1 157 . 1 1 23 23 CYS CA C 13 48.362 9.233 . . . . . . A 23 CYS CA . 30409 1 158 . 1 1 23 23 CYS CB C 13 39.095 0.000 . . . . . . A 23 CYS CB . 30409 1 159 . 1 1 23 23 CYS N N 15 115.484 0.000 . . . . . . A 23 CYS N . 30409 1 160 . 1 1 24 24 ASP HA H 1 4.402 0.000 . . . . . . A 24 ASP HA . 30409 1 161 . 1 1 24 24 ASP HB2 H 1 2.656 0.002 . . . . . . A 24 ASP HB2 . 30409 1 162 . 1 1 24 24 ASP HB3 H 1 2.656 0.002 . . . . . . A 24 ASP HB3 . 30409 1 163 . 1 1 24 24 ASP CA C 13 54.234 0.000 . . . . . . A 24 ASP CA . 30409 1 164 . 1 1 24 24 ASP N N 15 123.331 1.246 . . . . . . A 24 ASP N . 30409 1 165 . 1 1 25 25 ALA HA H 1 4.161 0.000 . . . . . . A 25 ALA HA . 30409 1 166 . 1 1 25 25 ALA HB1 H 1 1.342 0.002 . . . . . . A 25 ALA HB1 . 30409 1 167 . 1 1 25 25 ALA HB2 H 1 1.342 0.000 . . . . . . A 25 ALA HB2 . 30409 1 168 . 1 1 25 25 ALA HB3 H 1 1.342 0.002 . . . . . . A 25 ALA HB3 . 30409 1 169 . 1 1 25 25 ALA CA C 13 53.049 0.000 . . . . . . A 25 ALA CA . 30409 1 170 . 1 1 25 25 ALA CB C 13 18.859 0.000 . . . . . . A 25 ALA CB . 30409 1 171 . 1 1 26 26 SER HA H 1 4.327 0.002 . . . . . . A 26 SER HA . 30409 1 172 . 1 1 26 26 SER HB2 H 1 3.834 0.002 . . . . . . A 26 SER HB2 . 30409 1 173 . 1 1 26 26 SER HB3 H 1 3.834 0.002 . . . . . . A 26 SER HB3 . 30409 1 174 . 1 1 26 26 SER CA C 13 58.932 0.000 . . . . . . A 26 SER CA . 30409 1 175 . 1 1 26 26 SER N N 15 114.067 0.000 . . . . . . A 26 SER N . 30409 1 176 . 1 1 27 27 ARG HA H 1 4.310 0.000 . . . . . . A 27 ARG HA . 30409 1 177 . 1 1 27 27 ARG HB2 H 1 1.847 0.002 . . . . . . A 27 ARG HB2 . 30409 1 178 . 1 1 27 27 ARG HB3 H 1 1.723 0.003 . . . . . . A 27 ARG HB3 . 30409 1 179 . 1 1 27 27 ARG HG2 H 1 1.601 0.003 . . . . . . A 27 ARG HG2 . 30409 1 180 . 1 1 27 27 ARG HG3 H 1 1.601 0.003 . . . . . . A 27 ARG HG3 . 30409 1 181 . 1 1 27 27 ARG HD2 H 1 3.139 0.002 . . . . . . A 27 ARG HD2 . 30409 1 182 . 1 1 27 27 ARG HD3 H 1 3.139 0.002 . . . . . . A 27 ARG HD3 . 30409 1 183 . 1 1 27 27 ARG HE H 1 7.153 0.000 . . . . . . A 27 ARG HE . 30409 1 184 . 1 1 27 27 ARG CA C 13 56.335 0.000 . . . . . . A 27 ARG CA . 30409 1 185 . 1 1 27 27 ARG CB C 13 30.716 0.000 . . . . . . A 27 ARG CB . 30409 1 186 . 1 1 27 27 ARG CG C 13 27.059 0.000 . . . . . . A 27 ARG CG . 30409 1 187 . 1 1 27 27 ARG N N 15 121.093 1.388 . . . . . . A 27 ARG N . 30409 1 188 . 1 1 28 28 GLY HA2 H 1 3.949 0.000 . . . . . . A 28 GLY HA2 . 30409 1 189 . 1 1 28 28 GLY HA3 H 1 3.949 0.000 . . . . . . A 28 GLY HA3 . 30409 1 190 . 1 1 28 28 GLY CA C 13 45.219 0.000 . . . . . . A 28 GLY CA . 30409 1 191 . 1 1 28 28 GLY N N 15 109.336 0.000 . . . . . . A 28 GLY N . 30409 1 192 . 1 1 29 29 THR HA H 1 4.267 0.000 . . . . . . A 29 THR HA . 30409 1 193 . 1 1 29 29 THR HB H 1 4.151 0.002 . . . . . . A 29 THR HB . 30409 1 194 . 1 1 29 29 THR HG21 H 1 1.115 0.002 . . . . . . A 29 THR HG21 . 30409 1 195 . 1 1 29 29 THR HG22 H 1 1.115 0.002 . . . . . . A 29 THR HG22 . 30409 1 196 . 1 1 29 29 THR HG23 H 1 1.115 0.002 . . . . . . A 29 THR HG23 . 30409 1 197 . 1 1 29 29 THR CA C 13 61.759 0.000 . . . . . . A 29 THR CA . 30409 1 198 . 1 1 29 29 THR CB C 13 69.899 0.000 . . . . . . A 29 THR CB . 30409 1 199 . 1 1 29 29 THR N N 15 112.991 0.000 . . . . . . A 29 THR N . 30409 1 200 . 1 1 30 30 ASN HA H 1 4.940 0.004 . . . . . . A 30 ASN HA . 30409 1 201 . 1 1 30 30 ASN HB2 H 1 2.759 0.002 . . . . . . A 30 ASN HB2 . 30409 1 202 . 1 1 30 30 ASN HB3 H 1 2.603 0.002 . . . . . . A 30 ASN HB3 . 30409 1 203 . 1 1 30 30 ASN HD21 H 1 7.561 0.002 . . . . . . A 30 ASN HD21 . 30409 1 204 . 1 1 30 30 ASN HD22 H 1 6.853 0.002 . . . . . . A 30 ASN HD22 . 30409 1 205 . 1 1 30 30 ASN CA C 13 51.674 0.000 . . . . . . A 30 ASN CA . 30409 1 206 . 1 1 30 30 ASN CB C 13 38.858 0.000 . . . . . . A 30 ASN CB . 30409 1 207 . 1 1 30 30 ASN N N 15 116.079 3.566 . . . . . . A 30 ASN N . 30409 1 208 . 1 1 31 31 PRO HA H 1 4.173 0.000 . . . . . . A 31 PRO HA . 30409 1 209 . 1 1 31 31 PRO HB2 H 1 2.159 0.002 . . . . . . A 31 PRO HB2 . 30409 1 210 . 1 1 31 31 PRO HB3 H 1 2.159 0.002 . . . . . . A 31 PRO HB3 . 30409 1 211 . 1 1 31 31 PRO HG2 H 1 1.925 0.000 . . . . . . A 31 PRO HG2 . 30409 1 212 . 1 1 31 31 PRO HG3 H 1 1.925 0.000 . . . . . . A 31 PRO HG3 . 30409 1 213 . 1 1 31 31 PRO HD2 H 1 3.680 0.002 . . . . . . A 31 PRO HD2 . 30409 1 214 . 1 1 31 31 PRO HD3 H 1 3.610 0.002 . . . . . . A 31 PRO HD3 . 30409 1 215 . 1 1 31 31 PRO CA C 13 64.891 0.000 . . . . . . A 31 PRO CA . 30409 1 216 . 1 1 31 31 PRO CB C 13 32.164 0.000 . . . . . . A 31 PRO CB . 30409 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30409 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Peak list from NOESY spectrum analysed and sequentially assigned in CARA and subsequently all NOESY peaks were autoassigned using CYANA. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 1H # INAME 2 1H 2 4.052 9.041 2 U 0.000e+00 0.00e+00 - 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0 4 13 0 499 4.243 2.767 1 U 0.000e+00 0.00e+00 - 0 4 6 0 500 4.243 2.613 1 U 0.000e+00 0.00e+00 - 0 4 7 0 501 2.767 2.613 1 U 0.000e+00 0.00e+00 - 0 6 7 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 . 12 ppm . . . 4.76 . . 30409 1 2 . . H 1 H 1 . 12 ppm . . . 4.76 . . 30409 1 stop_ save_