data_25486 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25486 _Entry.Title ; Purotoxin-2 NMR structure in water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-12 _Entry.Accession_date 2015-02-12 _Entry.Last_release_date 2016-04-12 _Entry.Original_release_date 2016-04-12 _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 SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Kirill Nadezhdin . . . . 25486 2 Alexander Vassilevski . . . . 25486 3 Peter Oparin . . . . 25486 4 Evgeny Grishin . . . . 25486 5 Alexander Arseniev . . . . 25486 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' . 25486 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25486 'module toxin' . 25486 purotoxin-2 . 25486 'spider venom' . 25486 structure . 25486 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25486 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 41 25486 '1H chemical shifts' 41 25486 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-03-29 2015-02-12 update BMRB 'update entry citation' 25486 1 . . 2016-04-12 2015-02-12 original author 'original release' 25486 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25487 'Purotoxin-2 in DPC micelles' 25486 PDB 2MZF 'BMRB Entry Tracking System' 25486 PDB 2MZG 'Purotoxin-2 in DPC micelles' 25486 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25486 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27412961 _Citation.Full_citation . _Citation.Title ; Structure of purotoxin-2 from wolf spider: modular design and membrane-assisted mode of action in arachnid toxins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 473 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1470-8728 _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 3113 _Citation.Page_last 3126 _Citation.Year 2016 _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 Peter Oparin P. B. . . 25486 1 2 Kirill Nadezhdin K. D. . . 25486 1 3 Antonina Berkut A. A. . . 25486 1 4 Alexander Arseniev A. S. . . 25486 1 5 Eugene Grishin E. V. . . 25486 1 6 Alexander Vassilevski A. A. . . 25486 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25486 _Assembly.ID 1 _Assembly.Name 'Purotoxin-2 in water' _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 . . . 25486 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 25486 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 25486 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 25486 1 4 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 25486 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25486 _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 ; AKACTPLLHDCSHDRHSCCR GDMFKYVCDCFYPEGEDKTE VCSCQQPKSHKIAEKIIDKA KTTL ; _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 64 _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 7278.426 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 25486 1 2 2 LYS . 25486 1 3 3 ALA . 25486 1 4 4 CYS . 25486 1 5 5 THR . 25486 1 6 6 PRO . 25486 1 7 7 LEU . 25486 1 8 8 LEU . 25486 1 9 9 HIS . 25486 1 10 10 ASP . 25486 1 11 11 CYS . 25486 1 12 12 SER . 25486 1 13 13 HIS . 25486 1 14 14 ASP . 25486 1 15 15 ARG . 25486 1 16 16 HIS . 25486 1 17 17 SER . 25486 1 18 18 CYS . 25486 1 19 19 CYS . 25486 1 20 20 ARG . 25486 1 21 21 GLY . 25486 1 22 22 ASP . 25486 1 23 23 MET . 25486 1 24 24 PHE . 25486 1 25 25 LYS . 25486 1 26 26 TYR . 25486 1 27 27 VAL . 25486 1 28 28 CYS . 25486 1 29 29 ASP . 25486 1 30 30 CYS . 25486 1 31 31 PHE . 25486 1 32 32 TYR . 25486 1 33 33 PRO . 25486 1 34 34 GLU . 25486 1 35 35 GLY . 25486 1 36 36 GLU . 25486 1 37 37 ASP . 25486 1 38 38 LYS . 25486 1 39 39 THR . 25486 1 40 40 GLU . 25486 1 41 41 VAL . 25486 1 42 42 CYS . 25486 1 43 43 SER . 25486 1 44 44 CYS . 25486 1 45 45 GLN . 25486 1 46 46 GLN . 25486 1 47 47 PRO . 25486 1 48 48 LYS . 25486 1 49 49 SER . 25486 1 50 50 HIS . 25486 1 51 51 LYS . 25486 1 52 52 ILE . 25486 1 53 53 ALA . 25486 1 54 54 GLU . 25486 1 55 55 LYS . 25486 1 56 56 ILE . 25486 1 57 57 ILE . 25486 1 58 58 ASP . 25486 1 59 59 LYS . 25486 1 60 60 ALA . 25486 1 61 61 LYS . 25486 1 62 62 THR . 25486 1 63 63 THR . 25486 1 64 64 LEU . 25486 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 . ALA 1 1 25486 1 . LYS 2 2 25486 1 . ALA 3 3 25486 1 . CYS 4 4 25486 1 . THR 5 5 25486 1 . PRO 6 6 25486 1 . LEU 7 7 25486 1 . LEU 8 8 25486 1 . HIS 9 9 25486 1 . ASP 10 10 25486 1 . CYS 11 11 25486 1 . SER 12 12 25486 1 . HIS 13 13 25486 1 . ASP 14 14 25486 1 . ARG 15 15 25486 1 . HIS 16 16 25486 1 . SER 17 17 25486 1 . CYS 18 18 25486 1 . CYS 19 19 25486 1 . ARG 20 20 25486 1 . GLY 21 21 25486 1 . ASP 22 22 25486 1 . MET 23 23 25486 1 . PHE 24 24 25486 1 . LYS 25 25 25486 1 . TYR 26 26 25486 1 . VAL 27 27 25486 1 . CYS 28 28 25486 1 . ASP 29 29 25486 1 . CYS 30 30 25486 1 . PHE 31 31 25486 1 . TYR 32 32 25486 1 . PRO 33 33 25486 1 . GLU 34 34 25486 1 . GLY 35 35 25486 1 . GLU 36 36 25486 1 . ASP 37 37 25486 1 . LYS 38 38 25486 1 . THR 39 39 25486 1 . GLU 40 40 25486 1 . VAL 41 41 25486 1 . CYS 42 42 25486 1 . SER 43 43 25486 1 . CYS 44 44 25486 1 . GLN 45 45 25486 1 . GLN 46 46 25486 1 . PRO 47 47 25486 1 . LYS 48 48 25486 1 . SER 49 49 25486 1 . HIS 50 50 25486 1 . LYS 51 51 25486 1 . ILE 52 52 25486 1 . ALA 53 53 25486 1 . GLU 54 54 25486 1 . LYS 55 55 25486 1 . ILE 56 56 25486 1 . ILE 57 57 25486 1 . ASP 58 58 25486 1 . LYS 59 59 25486 1 . ALA 60 60 25486 1 . LYS 61 61 25486 1 . THR 62 62 25486 1 . THR 63 63 25486 1 . LEU 64 64 25486 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 25486 _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 . 74999 organism . Alopecosa 'Wolf spiders' . . Eukaryota Metazoa Alopecosa . . . . . . . . . . . . . . 25486 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 25486 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32b . . . 25486 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25486 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 25486 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25486 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25486 1 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 25486 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.3 . pH 25486 1 pressure 1 . atm 25486 1 temperature 313 . K 25486 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25486 _Software.ID 1 _Software.Name CYANA _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25486 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25486 1 'structure solution' 25486 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25486 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25486 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25486 2 'data analysis' 25486 2 processing 25486 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25486 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25486 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25486 3 refinement 25486 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25486 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25486 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25486 4 'data analysis' 25486 4 'peak picking' 25486 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 25486 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25486 _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 . 800 . . . 25486 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 25486 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25486 1 2 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25486 1 3 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25486 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25486 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25486 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 25486 _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 0.00 na indirect 0.251449530 . . . . . 25486 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25486 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25486 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 25486 _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 $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-15N HSQC' . . . 25486 1 3 '3D HNHB' . . . 25486 1 4 '2D 1H-13C HSQC aliphatic' . . . 25486 1 5 '3D 1H-15N NOESY' . . . 25486 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 5 5 THR H H 1 9.086 . . . . . . A 5 THR H . 25486 1 2 . 1 1 5 5 THR N N 15 121.275 . . . . . . A 5 THR N . 25486 1 3 . 1 1 7 7 LEU H H 1 7.737 . . . . . . A 7 LEU H . 25486 1 4 . 1 1 7 7 LEU N N 15 119.189 . . . . . . A 7 LEU N . 25486 1 5 . 1 1 9 9 HIS H H 1 8.183 . . . . . . A 9 HIS H . 25486 1 6 . 1 1 9 9 HIS N N 15 117.475 . . . . . . A 9 HIS N . 25486 1 7 . 1 1 10 10 ASP H H 1 8.412 . . . . . . A 10 ASP H . 25486 1 8 . 1 1 10 10 ASP N N 15 119.603 . . . . . . A 10 ASP N . 25486 1 9 . 1 1 12 12 SER H H 1 8.878 . . . . . . A 12 SER H . 25486 1 10 . 1 1 12 12 SER N N 15 118.626 . . . . . . A 12 SER N . 25486 1 11 . 1 1 13 13 HIS H H 1 8.637 . . . . . . A 13 HIS H . 25486 1 12 . 1 1 13 13 HIS N N 15 117.163 . . . . . . A 13 HIS N . 25486 1 13 . 1 1 14 14 ASP H H 1 7.361 . . . . . . A 14 ASP H . 25486 1 14 . 1 1 14 14 ASP N N 15 117.460 . . . . . . A 14 ASP N . 25486 1 15 . 1 1 15 15 ARG H H 1 9.046 . . . . . . A 15 ARG H . 25486 1 16 . 1 1 15 15 ARG N N 15 124.164 . . . . . . A 15 ARG N . 25486 1 17 . 1 1 16 16 HIS H H 1 8.584 . . . . . . A 16 HIS H . 25486 1 18 . 1 1 16 16 HIS N N 15 116.137 . . . . . . A 16 HIS N . 25486 1 19 . 1 1 17 17 SER H H 1 7.574 . . . . . . A 17 SER H . 25486 1 20 . 1 1 17 17 SER N N 15 112.589 . . . . . . A 17 SER N . 25486 1 21 . 1 1 19 19 CYS H H 1 9.009 . . . . . . A 19 CYS H . 25486 1 22 . 1 1 19 19 CYS N N 15 119.807 . . . . . . A 19 CYS N . 25486 1 23 . 1 1 21 21 GLY H H 1 7.785 . . . . . . A 21 GLY H . 25486 1 24 . 1 1 21 21 GLY N N 15 110.508 . . . . . . A 21 GLY N . 25486 1 25 . 1 1 22 22 ASP H H 1 8.494 . . . . . . A 22 ASP H . 25486 1 26 . 1 1 22 22 ASP N N 15 119.802 . . . . . . A 22 ASP N . 25486 1 27 . 1 1 23 23 MET H H 1 8.261 . . . . . . A 23 MET H . 25486 1 28 . 1 1 23 23 MET N N 15 115.406 . . . . . . A 23 MET N . 25486 1 29 . 1 1 24 24 PHE H H 1 7.299 . . . . . . A 24 PHE H . 25486 1 30 . 1 1 24 24 PHE N N 15 115.472 . . . . . . A 24 PHE N . 25486 1 31 . 1 1 25 25 LYS H H 1 8.510 . . . . . . A 25 LYS H . 25486 1 32 . 1 1 25 25 LYS N N 15 121 . . . . . . A 25 LYS N . 25486 1 33 . 1 1 27 27 VAL H H 1 9.150 . . . . . . A 27 VAL H . 25486 1 34 . 1 1 27 27 VAL N N 15 115.590 . . . . . . A 27 VAL N . 25486 1 35 . 1 1 28 28 CYS H H 1 8.852 . . . . . . A 28 CYS H . 25486 1 36 . 1 1 28 28 CYS N N 15 123.906 . . . . . . A 28 CYS N . 25486 1 37 . 1 1 30 30 CYS H H 1 8.580 . . . . . . A 30 CYS H . 25486 1 38 . 1 1 30 30 CYS N N 15 122.610 . . . . . . A 30 CYS N . 25486 1 39 . 1 1 31 31 PHE H H 1 9.150 . . . . . . A 31 PHE H . 25486 1 40 . 1 1 31 31 PHE N N 15 121.139 . . . . . . A 31 PHE N . 25486 1 41 . 1 1 32 32 TYR H H 1 8.702 . . . . . . A 32 TYR H . 25486 1 42 . 1 1 32 32 TYR N N 15 119.937 . . . . . . A 32 TYR N . 25486 1 43 . 1 1 34 34 GLU H H 1 8.568 . . . . . . A 34 GLU H . 25486 1 44 . 1 1 34 34 GLU N N 15 119.274 . . . . . . A 34 GLU N . 25486 1 45 . 1 1 35 35 GLY H H 1 8.320 . . . . . . A 35 GLY H . 25486 1 46 . 1 1 35 35 GLY N N 15 109.929 . . . . . . A 35 GLY N . 25486 1 47 . 1 1 36 36 GLU H H 1 8.214 . . . . . . A 36 GLU H . 25486 1 48 . 1 1 36 36 GLU N N 15 119.500 . . . . . . A 36 GLU N . 25486 1 49 . 1 1 37 37 ASP H H 1 8.375 . . . . . . A 37 ASP H . 25486 1 50 . 1 1 37 37 ASP N N 15 117.588 . . . . . . A 37 ASP N . 25486 1 51 . 1 1 38 38 LYS H H 1 8.029 . . . . . . A 38 LYS H . 25486 1 52 . 1 1 38 38 LYS N N 15 119.463 . . . . . . A 38 LYS N . 25486 1 53 . 1 1 39 39 THR H H 1 7.991 . . . . . . A 39 THR H . 25486 1 54 . 1 1 39 39 THR N N 15 114.995 . . . . . . A 39 THR N . 25486 1 55 . 1 1 40 40 GLU H H 1 8.428 . . . . . . A 40 GLU H . 25486 1 56 . 1 1 40 40 GLU N N 15 124.542 . . . . . . A 40 GLU N . 25486 1 57 . 1 1 43 43 SER H H 1 8.926 . . . . . . A 43 SER H . 25486 1 58 . 1 1 43 43 SER N N 15 117.719 . . . . . . A 43 SER N . 25486 1 59 . 1 1 44 44 CYS H H 1 8.020 . . . . . . A 44 CYS H . 25486 1 60 . 1 1 44 44 CYS N N 15 120.932 . . . . . . A 44 CYS N . 25486 1 61 . 1 1 46 46 GLN H H 1 8.926 . . . . . . A 46 GLN H . 25486 1 62 . 1 1 46 46 GLN HE21 H 1 7.432 . . . . . . A 46 GLN HE21 . 25486 1 63 . 1 1 46 46 GLN N N 15 120.637 . . . . . . A 46 GLN N . 25486 1 64 . 1 1 46 46 GLN NE2 N 15 110.622 . . . . . . A 46 GLN NE2 . 25486 1 65 . 1 1 49 49 SER H H 1 8.243 . . . . . . A 49 SER H . 25486 1 66 . 1 1 49 49 SER N N 15 116.435 . . . . . . A 49 SER N . 25486 1 67 . 1 1 50 50 HIS H H 1 8.551 . . . . . . A 50 HIS H . 25486 1 68 . 1 1 50 50 HIS N N 15 120.637 . . . . . . A 50 HIS N . 25486 1 69 . 1 1 54 54 GLU H H 1 8.560 . . . . . . A 54 GLU H . 25486 1 70 . 1 1 54 54 GLU N N 15 121.083 . . . . . . A 54 GLU N . 25486 1 71 . 1 1 55 55 LYS H H 1 8.245 . . . . . . A 55 LYS H . 25486 1 72 . 1 1 55 55 LYS N N 15 120.503 . . . . . . A 55 LYS N . 25486 1 73 . 1 1 58 58 ASP H H 1 8.451 . . . . . . A 58 ASP H . 25486 1 74 . 1 1 58 58 ASP N N 15 124.070 . . . . . . A 58 ASP N . 25486 1 75 . 1 1 60 60 ALA H H 1 8.219 . . . . . . A 60 ALA H . 25486 1 76 . 1 1 60 60 ALA N N 15 124.605 . . . . . . A 60 ALA N . 25486 1 77 . 1 1 61 61 LYS H H 1 8.224 . . . . . . A 61 LYS H . 25486 1 78 . 1 1 61 61 LYS N N 15 120.318 . . . . . . A 61 LYS N . 25486 1 79 . 1 1 62 62 THR H H 1 8.144 . . . . . . A 62 THR H . 25486 1 80 . 1 1 62 62 THR N N 15 115.120 . . . . . . A 62 THR N . 25486 1 81 . 1 1 63 63 THR H H 1 8.117 . . . . . . A 63 THR H . 25486 1 82 . 1 1 63 63 THR N N 15 116.833 . . . . . . A 63 THR N . 25486 1 stop_ save_