data_15104 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15104 _Entry.Title ; Structure of NOWA cysteine rich domain 8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-22 _Entry.Accession_date 2007-01-22 _Entry.Last_release_date 2007-10-17 _Entry.Original_release_date 2007-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 S. Meier S. . . 15104 2 P. Jensen P. R. . 15104 3 P. Adamczyk P. . . 15104 4 H. Bachinger H. P. . 15104 5 T. Holstein T. W. . 15104 6 J. Engel J. . . 15104 7 S. Ozbek S. . . 15104 8 S. Grzesiek S. . . 15104 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cysteine rich' 'cysteine rich' 15104 'disulfide bonds' 'disulfide bonds' 15104 'rich in turns' 'rich in turns' 15104 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15104 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 26 15104 '1H chemical shifts' 26 15104 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 . . 2007-10-17 2007-01-22 original author . 15104 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15103 'NW domain 6' 15104 PDB 2NX7 'BMRB Entry Tracking System' 15104 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15104 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17362991 _Citation.Full_citation . _Citation.Title 'Sequence-structure and structure-function analysis in cysteine-rich domains forming the ultrastable nematocyst wall' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 368 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 718 _Citation.Page_last 728 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Meier S. . . 15104 1 2 P. Jensen P. R. . 15104 1 3 P. Adamczyk P. . . 15104 1 4 H. Bachinger H. P. . 15104 1 5 T. Holstein T. W. . 15104 1 6 J. Engel J. . . 15104 1 7 S. Oezbek S. . . 15104 1 8 S. Grzesiek S. . . 15104 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15104 _Assembly.ID 1 _Assembly.Name 'NW domain 8' _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 NW8 1 $Nematocyst_outer_wall_antigen A . yes native no no . . . 15104 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 7 7 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 15104 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 15104 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 15104 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nematocyst_outer_wall_antigen _Entity.Sf_category entity _Entity.Sf_framecode Nematocyst_outer_wall_antigen _Entity.Entry_ID 15104 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nematocyst_outer_wall_antigen _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 ; GSAQNPCSLQQPGCSSACAP ACRLSCCSLG ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'domain 8' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1 no PDB 2NX7 . "Structure Of Nowa Cysteine Rich Domain 8" . . . . . 93.33 28 100.00 100.00 3.50e-08 . . . . 15104 1 2 no GB AAN52336 . "nematocyst outer wall antigen precursor [Hydra vulgaris]" . . . . . 93.33 774 100.00 100.00 8.92e-08 . . . . 15104 1 3 no REF NP_001274304 . "uncharacterized protein LOC100207983 precursor [Hydra vulgaris]" . . . . . 93.33 774 100.00 100.00 8.92e-08 . . . . 15104 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Nematocyst outer wall antigen' RCSB_NAME 15104 1 Signal SWS-KEYWORD 15104 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 1 718 GLY . 15104 1 2 719 SER . 15104 1 3 720 ALA . 15104 1 4 721 GLN . 15104 1 5 722 ASN . 15104 1 6 723 PRO . 15104 1 7 724 CYS . 15104 1 8 725 SER . 15104 1 9 726 LEU . 15104 1 10 727 GLN . 15104 1 11 728 GLN . 15104 1 12 729 PRO . 15104 1 13 730 GLY . 15104 1 14 731 CYS . 15104 1 15 732 SER . 15104 1 16 733 SER . 15104 1 17 734 ALA . 15104 1 18 735 CYS . 15104 1 19 736 ALA . 15104 1 20 737 PRO . 15104 1 21 738 ALA . 15104 1 22 739 CYS . 15104 1 23 740 ARG . 15104 1 24 741 LEU . 15104 1 25 742 SER . 15104 1 26 743 CYS . 15104 1 27 744 CYS . 15104 1 28 745 SER . 15104 1 29 746 LEU . 15104 1 30 747 GLY . 15104 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 15104 1 . SER 2 2 15104 1 . ALA 3 3 15104 1 . GLN 4 4 15104 1 . ASN 5 5 15104 1 . PRO 6 6 15104 1 . CYS 7 7 15104 1 . SER 8 8 15104 1 . LEU 9 9 15104 1 . GLN 10 10 15104 1 . GLN 11 11 15104 1 . PRO 12 12 15104 1 . GLY 13 13 15104 1 . CYS 14 14 15104 1 . SER 15 15 15104 1 . SER 16 16 15104 1 . ALA 17 17 15104 1 . CYS 18 18 15104 1 . ALA 19 19 15104 1 . PRO 20 20 15104 1 . ALA 21 21 15104 1 . CYS 22 22 15104 1 . ARG 23 23 15104 1 . LEU 24 24 15104 1 . SER 25 25 15104 1 . CYS 26 26 15104 1 . CYS 27 27 15104 1 . SER 28 28 15104 1 . LEU 29 29 15104 1 . GLY 30 30 15104 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 15104 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Nematocyst_outer_wall_antigen . 6087 organism . 'Hydra attenuata' 'Hydra vulgaris' . . Eukaryota Metazoa Hydra vulgaris . . . . . . . . . . . . . . . . NOWA . . . . 15104 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 15104 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Nematocyst_outer_wall_antigen . 'recombinant technology' 'Escherichia coli' bacteria . . . . BL21(DE3) . . . . . . . . . . . . . . . pGEV2 . . . . . . 15104 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 15104 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM peptide, pH 5.5, 95% H2O, 5% D2O' _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 'Nematocyst outer wall antigen NW8' '[U-100% 15N]' . . 1 $Nematocyst_outer_wall_antigen . . 0.5 . . mM . . . . 15104 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 15104 1 3 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 15104 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 15104 _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 . mM 15104 1 pH 5.5 . pH 15104 1 pressure 1 . atm 15104 1 temperature 288 . K 15104 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15104 _Software.ID 1 _Software.Name CNS _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et al' . . 15104 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15104 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15104 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio et al' . . 15104 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15104 2 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 15104 _Software.ID 3 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 15104 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15104 3 stop_ save_ save_Pipp _Software.Sf_category software _Software.Sf_framecode Pipp _Software.Entry_ID 15104 _Software.ID 4 _Software.Name PIPP _Software.Version 4.3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Garrett D. et al' . . 15104 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15104 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 15104 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15104 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 15104 _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 DRX . 800 . . . 15104 1 2 spectrometer_2 Bruker DRX . 600 . . . 15104 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 15104 _Experiment_list.ID 1 _Experiment_list.Details '800 Mhz with TCI probe' 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 NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 3 '3D 15N-separated ROESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 4 '15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15104 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 15104 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 15104 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 15104 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 15104 1 2 '2D TOCSY' . . . 15104 1 3 '3D 15N-separated ROESY' . . . 15104 1 4 '15N HSQC' . . . 15104 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 SER H H 1 8.77 0.05 . 1 . . . . 719 SER HN . 15104 1 2 . 1 1 2 2 SER N N 15 115.88 0.05 . 1 . . . . 719 SER N . 15104 1 3 . 1 1 3 3 ALA H H 1 8.64 0.05 . 1 . . . . 720 ALA HN . 15104 1 4 . 1 1 3 3 ALA N N 15 126.19 0.05 . 1 . . . . 720 ALA N . 15104 1 5 . 1 1 4 4 GLN H H 1 8.50 0.05 . 1 . . . . 721 GLN HN . 15104 1 6 . 1 1 4 4 GLN N N 15 120.23 0.05 . 1 . . . . 721 GLN N . 15104 1 7 . 1 1 5 5 ASN H H 1 8.70 0.05 . 1 . . . . 722 ASN HN . 15104 1 8 . 1 1 5 5 ASN N N 15 120.40 0.05 . 1 . . . . 722 ASN N . 15104 1 9 . 1 1 7 7 CYS H H 1 7.64 0.05 . 1 . . . . 724 CYS HN . 15104 1 10 . 1 1 7 7 CYS N N 15 115.60 0.05 . 1 . . . . 724 CYS N . 15104 1 11 . 1 1 8 8 SER H H 1 8.57 0.05 . 1 . . . . 725 SER HN . 15104 1 12 . 1 1 8 8 SER N N 15 113.80 0.05 . 1 . . . . 725 SER N . 15104 1 13 . 1 1 9 9 LEU H H 1 7.69 0.05 . 1 . . . . 726 LEU HN . 15104 1 14 . 1 1 9 9 LEU N N 15 119.84 0.05 . 1 . . . . 726 LEU N . 15104 1 15 . 1 1 10 10 GLN H H 1 7.87 0.05 . 1 . . . . 727 GLN HN . 15104 1 16 . 1 1 10 10 GLN N N 15 115.18 0.05 . 1 . . . . 727 GLN N . 15104 1 17 . 1 1 11 11 GLN H H 1 7.85 0.05 . 1 . . . . 728 GLN HN . 15104 1 18 . 1 1 11 11 GLN N N 15 117.23 0.05 . 1 . . . . 728 GLN N . 15104 1 19 . 1 1 13 13 GLY H H 1 8.74 0.05 . 1 . . . . 730 GLY HN . 15104 1 20 . 1 1 13 13 GLY N N 15 112.43 0.05 . 1 . . . . 730 GLY N . 15104 1 21 . 1 1 14 14 CYS H H 1 8.17 0.05 . 1 . . . . 731 CYS HN . 15104 1 22 . 1 1 14 14 CYS N N 15 120.79 0.05 . 1 . . . . 731 CYS N . 15104 1 23 . 1 1 15 15 SER H H 1 8.93 0.05 . 1 . . . . 732 SER HN . 15104 1 24 . 1 1 15 15 SER N N 15 122.78 0.05 . 1 . . . . 732 SER N . 15104 1 25 . 1 1 16 16 SER H H 1 9.04 0.05 . 1 . . . . 733 SER HN . 15104 1 26 . 1 1 16 16 SER N N 15 123.38 0.05 . 1 . . . . 733 SER N . 15104 1 27 . 1 1 17 17 ALA H H 1 8.48 0.05 . 1 . . . . 734 ALA HN . 15104 1 28 . 1 1 17 17 ALA N N 15 125.35 0.05 . 1 . . . . 734 ALA N . 15104 1 29 . 1 1 18 18 CYS H H 1 7.81 0.05 . 1 . . . . 735 CYS HN . 15104 1 30 . 1 1 18 18 CYS N N 15 113.27 0.05 . 1 . . . . 735 CYS N . 15104 1 31 . 1 1 19 19 ALA H H 1 7.88 0.05 . 1 . . . . 736 ALA HN . 15104 1 32 . 1 1 19 19 ALA N N 15 127.54 0.05 . 1 . . . . 736 ALA N . 15104 1 33 . 1 1 21 21 ALA H H 1 8.92 0.05 . 1 . . . . 738 ALA HN . 15104 1 34 . 1 1 21 21 ALA N N 15 126.31 0.05 . 1 . . . . 738 ALA N . 15104 1 35 . 1 1 22 22 CYS H H 1 8.81 0.05 . 1 . . . . 739 CYS HN . 15104 1 36 . 1 1 22 22 CYS N N 15 111.62 0.05 . 1 . . . . 739 CYS N . 15104 1 37 . 1 1 23 23 ARG H H 1 9.26 0.05 . 1 . . . . 740 ARG HN . 15104 1 38 . 1 1 23 23 ARG N N 15 118.38 0.05 . 1 . . . . 740 ARG N . 15104 1 39 . 1 1 24 24 LEU H H 1 9.02 0.05 . 1 . . . . 741 LEU HN . 15104 1 40 . 1 1 24 24 LEU N N 15 126.16 0.05 . 1 . . . . 741 LEU N . 15104 1 41 . 1 1 25 25 SER H H 1 8.50 0.05 . 1 . . . . 742 SER HN . 15104 1 42 . 1 1 25 25 SER N N 15 111.58 0.05 . 1 . . . . 742 SER N . 15104 1 43 . 1 1 26 26 CYS H H 1 7.23 0.05 . 1 . . . . 743 CYS HN . 15104 1 44 . 1 1 26 26 CYS N N 15 121.53 0.05 . 1 . . . . 743 CYS N . 15104 1 45 . 1 1 27 27 CYS H H 1 8.71 0.05 . 1 . . . . 744 CYS HN . 15104 1 46 . 1 1 27 27 CYS N N 15 119.75 0.05 . 1 . . . . 744 CYS N . 15104 1 47 . 1 1 28 28 SER H H 1 8.40 0.05 . 1 . . . . 745 SER HN . 15104 1 48 . 1 1 28 28 SER N N 15 113.86 0.05 . 1 . . . . 745 SER N . 15104 1 49 . 1 1 29 29 LEU H H 1 7.68 0.05 . 1 . . . . 746 LEU HN . 15104 1 50 . 1 1 29 29 LEU N N 15 122.74 0.05 . 1 . . . . 746 LEU N . 15104 1 51 . 1 1 30 30 GLY H H 1 7.97 0.05 . 1 . . . . 747 GLY HN . 15104 1 52 . 1 1 30 30 GLY N N 15 112.96 0.05 . 1 . . . . 747 GLY N . 15104 1 stop_ save_