data_25844 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25844 _Entry.Title ; CYSTEIN KNOT WITH INTEGRIN AVB6 CANCER RECOGNITION SITE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-10 _Entry.Accession_date 2015-10-10 _Entry.Last_release_date 2016-10-27 _Entry.Original_release_date 2016-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Fabian Filipp . V. . . 25844 2 Suhas Tikole . . . . 25844 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' . 25844 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cancer . 25844 'cystein knot' . 25844 imaging . 25844 knot . 25844 knottin . 25844 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25844 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 67 25844 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 . . 2016-10-27 . original BMRB . 25844 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25845 . 25844 PDB 1HA9 . 25844 PDB 2N8B 'BMRB Entry Tracking System' 25844 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25844 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Cystein knot with 2-FP label and integrin AvB6 cancer recognition site ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Fabian Filipp . V. . . 25844 1 2 Suhas Tikole . . . . 25844 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25844 _Assembly.ID 1 _Assembly.Name 'CYSTEIN KNOT WITH INTEGRIN AVB6 CANCER RECOGNITION SITE' _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 . . . 25844 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25844 _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 ; GCILNGRTDLGTLLFRCRRD SDCPGACICRGNGYCG ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3842.445 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _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 . yes PDB 1HA9 . . . . . . . . . . . . . . . . 25844 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 1 GLY . 25844 1 2 2 CYS . 25844 1 3 3 ILE . 25844 1 4 4 LEU . 25844 1 5 5 ASN . 25844 1 6 6 GLY . 25844 1 7 7 ARG . 25844 1 8 8 THR . 25844 1 9 9 ASP . 25844 1 10 10 LEU . 25844 1 11 11 GLY . 25844 1 12 12 THR . 25844 1 13 13 LEU . 25844 1 14 14 LEU . 25844 1 15 15 PHE . 25844 1 16 16 ARG . 25844 1 17 17 CYS . 25844 1 18 18 ARG . 25844 1 19 19 ARG . 25844 1 20 20 ASP . 25844 1 21 21 SER . 25844 1 22 22 ASP . 25844 1 23 23 CYS . 25844 1 24 24 PRO . 25844 1 25 25 GLY . 25844 1 26 26 ALA . 25844 1 27 27 CYS . 25844 1 28 28 ILE . 25844 1 29 29 CYS . 25844 1 30 30 ARG . 25844 1 31 31 GLY . 25844 1 32 32 ASN . 25844 1 33 33 GLY . 25844 1 34 34 TYR . 25844 1 35 35 CYS . 25844 1 36 36 GLY . 25844 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 . GLY 1 1 25844 1 . CYS 2 2 25844 1 . ILE 3 3 25844 1 . LEU 4 4 25844 1 . ASN 5 5 25844 1 . GLY 6 6 25844 1 . ARG 7 7 25844 1 . THR 8 8 25844 1 . ASP 9 9 25844 1 . LEU 10 10 25844 1 . GLY 11 11 25844 1 . THR 12 12 25844 1 . LEU 13 13 25844 1 . LEU 14 14 25844 1 . PHE 15 15 25844 1 . ARG 16 16 25844 1 . CYS 17 17 25844 1 . ARG 18 18 25844 1 . ARG 19 19 25844 1 . ASP 20 20 25844 1 . SER 21 21 25844 1 . ASP 22 22 25844 1 . CYS 23 23 25844 1 . PRO 24 24 25844 1 . GLY 25 25 25844 1 . ALA 26 26 25844 1 . CYS 27 27 25844 1 . ILE 28 28 25844 1 . CYS 29 29 25844 1 . ARG 30 30 25844 1 . GLY 31 31 25844 1 . ASN 32 32 25844 1 . GLY 33 33 25844 1 . TYR 34 34 25844 1 . CYS 35 35 25844 1 . GLY 36 36 25844 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 25844 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . engineered 25844 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 25844 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25844 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_KNOT_sample _Sample.Sf_category sample _Sample.Sf_framecode KNOT_sample _Sample.Entry_ID 25844 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM KP pH6.0' _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 KNOT 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25844 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25844 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25844 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25844 1 stop_ save_ save_KNOT_D2O _Sample.Sf_category sample _Sample.Sf_framecode KNOT_D2O _Sample.Entry_ID 25844 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM KP pH6.0' _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 KNOT 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25844 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25844 2 3 D2O [U-2H] . . . . . . 100 . . % . . . . 25844 2 stop_ save_ ####################### # Sample conditions # ####################### save_KNOT _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode KNOT _Sample_condition_list.Entry_ID 25844 _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' 20 2 mM 25844 1 pH 6.0 0.1 pH 25844 1 pressure 1 . atm 25844 1 temperature 300 0.2 K 25844 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25844 _Software.ID 1 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25844 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25844 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25844 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25844 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25844 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25844 _Software.ID 3 _Software.Name NMRPipe _Software.Version X _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25844 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25844 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25844 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25844 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25844 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 25844 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 25844 _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 . 600 . . . 25844 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 25844 _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 $KNOT_sample isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25844 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $KNOT_sample isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25844 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $KNOT_D2O isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25844 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $KNOT_D2O isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25844 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TSP _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode TSP _Chem_shift_reference.Entry_ID 25844 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'SIGMA 293040 0.75 wt % TSP' 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 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25844 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 25844 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $KNOT _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $TSP _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 25844 1 2 '2D 1H-1H TOCSY' . . . 25844 1 3 '2D 1H-1H NOESY' . . . 25844 1 4 '2D 1H-1H TOCSY' . . . 25844 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView . . 25844 1 2 $CYANA . . 25844 1 3 $NMRPipe . . 25844 1 4 $TOPSPIN . . 25844 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 2 2 CYS H H 1 7.688 . . . . . . A 2 CYS H . 25844 1 2 . 1 1 2 2 CYS HA H 1 4.561 . . . . . . A 2 CYS HA . 25844 1 3 . 1 1 3 3 ILE H H 1 8.043 . . . . . . A 3 ILE H . 25844 1 4 . 1 1 3 3 ILE HA H 1 4.180 . . . . . . A 3 ILE HA . 25844 1 5 . 1 1 3 3 ILE HB H 1 1.601 . . . . . . A 3 ILE HB . 25844 1 6 . 1 1 4 4 LEU H H 1 7.885 . . . . . . A 4 LEU H . 25844 1 7 . 1 1 4 4 LEU HA H 1 4.402 . . . . . . A 4 LEU HA . 25844 1 8 . 1 1 5 5 ASN H H 1 8.769 . . . . . . A 5 ASN H . 25844 1 9 . 1 1 5 5 ASN HA H 1 4.780 . . . . . . A 5 ASN HA . 25844 1 10 . 1 1 6 6 GLY H H 1 8.723 . . . . . . A 6 GLY H . 25844 1 11 . 1 1 7 7 ARG H H 1 7.495 . . . . . . A 7 ARG H . 25844 1 12 . 1 1 7 7 ARG HA H 1 4.100 . . . . . . A 7 ARG HA . 25844 1 13 . 1 1 8 8 THR H H 1 8.352 . . . . . . A 8 THR H . 25844 1 14 . 1 1 8 8 THR HA H 1 4.232 . . . . . . A 8 THR HA . 25844 1 15 . 1 1 8 8 THR HB H 1 4.193 . . . . . . A 8 THR HB . 25844 1 16 . 1 1 9 9 ASP H H 1 8.660 . . . . . . A 9 ASP H . 25844 1 17 . 1 1 10 10 LEU H H 1 7.838 . . . . . . A 10 LEU H . 25844 1 18 . 1 1 10 10 LEU HA H 1 4.173 . . . . . . A 10 LEU HA . 25844 1 19 . 1 1 11 11 GLY H H 1 8.206 . . . . . . A 11 GLY H . 25844 1 20 . 1 1 12 12 THR H H 1 8.453 . . . . . . A 12 THR H . 25844 1 21 . 1 1 12 12 THR HA H 1 4.293 . . . . . . A 12 THR HA . 25844 1 22 . 1 1 12 12 THR HB H 1 2.725 . . . . . . A 12 THR HB . 25844 1 23 . 1 1 13 13 LEU H H 1 7.907 . . . . . . A 13 LEU H . 25844 1 24 . 1 1 13 13 LEU HA H 1 4.139 . . . . . . A 13 LEU HA . 25844 1 25 . 1 1 13 13 LEU HG H 1 1.261 . . . . . . A 13 LEU HG . 25844 1 26 . 1 1 14 14 LEU H H 1 7.702 . . . . . . A 14 LEU H . 25844 1 27 . 1 1 14 14 LEU HA H 1 4.251 . . . . . . A 14 LEU HA . 25844 1 28 . 1 1 15 15 PHE H H 1 7.917 . . . . . . A 15 PHE H . 25844 1 29 . 1 1 15 15 PHE HA H 1 4.894 . . . . . . A 15 PHE HA . 25844 1 30 . 1 1 16 16 ARG H H 1 8.345 . . . . . . A 16 ARG H . 25844 1 31 . 1 1 16 16 ARG HA H 1 4.434 . . . . . . A 16 ARG HA . 25844 1 32 . 1 1 17 17 CYS H H 1 8.325 . . . . . . A 17 CYS H . 25844 1 33 . 1 1 17 17 CYS HA H 1 4.810 . . . . . . A 17 CYS HA . 25844 1 34 . 1 1 18 18 ARG H H 1 9.352 . . . . . . A 18 ARG H . 25844 1 35 . 1 1 18 18 ARG HA H 1 4.343 . . . . . . A 18 ARG HA . 25844 1 36 . 1 1 19 19 ARG H H 1 8.007 . . . . . . A 19 ARG H . 25844 1 37 . 1 1 19 19 ARG HA H 1 4.646 . . . . . . A 19 ARG HA . 25844 1 38 . 1 1 20 20 ASP H H 1 9.164 . . . . . . A 20 ASP H . 25844 1 39 . 1 1 20 20 ASP HA H 1 4.058 . . . . . . A 20 ASP HA . 25844 1 40 . 1 1 21 21 SER H H 1 8.133 . . . . . . A 21 SER H . 25844 1 41 . 1 1 21 21 SER HA H 1 4.206 . . . . . . A 21 SER HA . 25844 1 42 . 1 1 22 22 ASP H H 1 7.653 . . . . . . A 22 ASP H . 25844 1 43 . 1 1 22 22 ASP HA H 1 4.547 . . . . . . A 22 ASP HA . 25844 1 44 . 1 1 23 23 CYS H H 1 7.828 . . . . . . A 23 CYS H . 25844 1 45 . 1 1 23 23 CYS HA H 1 4.524 . . . . . . A 23 CYS HA . 25844 1 46 . 1 1 24 24 PRO HA H 1 4.402 . . . . . . A 24 PRO HA . 25844 1 47 . 1 1 25 25 GLY H H 1 8.385 . . . . . . A 25 GLY H . 25844 1 48 . 1 1 26 26 ALA H H 1 8.256 . . . . . . A 26 ALA H . 25844 1 49 . 1 1 26 26 ALA HA H 1 4.285 . . . . . . A 26 ALA HA . 25844 1 50 . 1 1 27 27 CYS H H 1 8.083 . . . . . . A 27 CYS H . 25844 1 51 . 1 1 27 27 CYS HA H 1 4.482 . . . . . . A 27 CYS HA . 25844 1 52 . 1 1 28 28 ILE H H 1 8.357 . . . . . . A 28 ILE H . 25844 1 53 . 1 1 28 28 ILE HA H 1 4.268 . . . . . . A 28 ILE HA . 25844 1 54 . 1 1 28 28 ILE HB H 1 1.779 . . . . . . A 28 ILE HB . 25844 1 55 . 1 1 29 29 CYS H H 1 8.964 . . . . . . A 29 CYS H . 25844 1 56 . 1 1 29 29 CYS HA H 1 4.780 . . . . . . A 29 CYS HA . 25844 1 57 . 1 1 30 30 ARG H H 1 8.054 . . . . . . A 30 ARG H . 25844 1 58 . 1 1 30 30 ARG HA H 1 4.285 . . . . . . A 30 ARG HA . 25844 1 59 . 1 1 31 31 GLY H H 1 8.782 . . . . . . A 31 GLY H . 25844 1 60 . 1 1 32 32 ASN H H 1 7.652 . . . . . . A 32 ASN H . 25844 1 61 . 1 1 32 32 ASN HA H 1 4.560 . . . . . . A 32 ASN HA . 25844 1 62 . 1 1 33 33 GLY H H 1 8.227 . . . . . . A 33 GLY H . 25844 1 63 . 1 1 34 34 TYR H H 1 7.271 . . . . . . A 34 TYR H . 25844 1 64 . 1 1 34 34 TYR HA H 1 5.297 . . . . . . A 34 TYR HA . 25844 1 65 . 1 1 35 35 CYS H H 1 8.829 . . . . . . A 35 CYS H . 25844 1 66 . 1 1 35 35 CYS HA H 1 5.275 . . . . . . A 35 CYS HA . 25844 1 67 . 1 1 36 36 GLY H H 1 9.541 . . . . . . A 36 GLY H . 25844 1 stop_ save_