data_7011 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7011 _Entry.Title ; Solution structure of 97-109 segment of staphylococcal nuclease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-28 _Entry.Accession_date 2006-02-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Wang . . . 7011 2 L. Shan . . . 7011 3 J. Wang . F. . 7011 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7011 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 7011 '1H chemical shifts' 76 7011 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 . . 2006-09-07 . original author 'original release' 7011 1 . . 2007-11-16 . update BMRB 'complete entry citation' 7011 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7012 '55-72 segment of staphylococcal nuclease' 7011 PDB 2FXZ 'BMRB Entry Tracking System' 7011 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7011 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16767771 _Citation.Full_citation . _Citation.Title ; Two peptide fragments G55-I72 and K97-A109 from staphylococcal nuclease exhibit different behaviors in conformational preferences for helix formation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 83 _Citation.Journal_issue 3 _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 268 _Citation.Page_last 279 _Citation.Year 2006 _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 M. Wang . . . 7011 1 2 L. Shan . . . 7011 1 3 J. Wang . F. . 7011 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SNase(97-109) 7011 1 'solution structure' 7011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Thermonuclease _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Thermonuclease _Assembly.Entry_ID 7011 _Assembly.ID 1 _Assembly.Name '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7011 1 stop_ 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 '13-mer peptide from Thermonuclease' 1 $Thermonuclease . . . native . . . . . 7011 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2FXZ . . . . . . 7011 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' system 7011 1 Thermonuclease abbreviation 7011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Thermonuclease _Entity.Sf_category entity _Entity.Sf_framecode Thermonuclease _Entity.Entry_ID 7011 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code KMVNEALVRQGLA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _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 . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' abbreviation 7011 1 '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' common 7011 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 97 LYS . 7011 1 2 98 MET . 7011 1 3 99 VAL . 7011 1 4 100 ASN . 7011 1 5 101 GLU . 7011 1 6 102 ALA . 7011 1 7 103 LEU . 7011 1 8 104 VAL . 7011 1 9 105 ARG . 7011 1 10 106 GLN . 7011 1 11 107 GLY . 7011 1 12 108 LEU . 7011 1 13 109 ALA . 7011 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 . LYS 1 1 7011 1 . MET 2 2 7011 1 . VAL 3 3 7011 1 . ASN 4 4 7011 1 . GLU 5 5 7011 1 . ALA 6 6 7011 1 . LEU 7 7 7011 1 . VAL 8 8 7011 1 . ARG 9 9 7011 1 . GLN 10 10 7011 1 . GLY 11 11 7011 1 . LEU 12 12 7011 1 . ALA 13 13 7011 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 7011 _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 $Thermonuclease . 1280 . . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Eubacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 7011 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 7011 _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 $Thermonuclease . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7011 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7011 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 '13-mer peptide from Thermonuclease (E.C.3.1.31.1)' . . . 1 $Thermonuclease . . 2.0 . . mM . . . . 7011 1 2 DSS . . . . . . . 0.02 . . mM . . . . 7011 1 3 NaN3 . . . . . . . 0.02 . . mM . . . . 7011 1 4 trifluoroethanol-d4 . . . . . . . 40 . . % . . . . 7011 1 5 H2O . . . . . . . 60 . . % . . . . 7011 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7011 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 7011 1 pH 5.0 . pH 7011 1 pressure 1 . atm 7011 1 temperature 298 . K 7011 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7011 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7011 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 7011 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details 'MSI/Accelrys Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7011 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 7011 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution, refinement' 7011 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7011 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 7011 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 7011 _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 DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7011 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7011 1 3 '2D ROESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7011 1 4 '2D 13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7011 1 5 '2D 13C HSQC-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7011 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 7011 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7011 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 7011 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D ROESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 7011 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 7011 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 13C HSQC-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7011 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7011 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7011 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7011 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7011 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS H H 1 7.645 0.02 . 1 . . . . . . . . 7011 1 2 . 1 1 1 1 LYS HA H 1 4.089 0.02 . 1 . . . . . . . . 7011 1 3 . 1 1 1 1 LYS HB2 H 1 1.969 0.02 . 2 . . . . . . . . 7011 1 4 . 1 1 1 1 LYS HG2 H 1 1.513 0.02 . 2 . . . . . . . . 7011 1 5 . 1 1 1 1 LYS HE2 H 1 3.059 0.02 . 2 . . . . . . . . 7011 1 6 . 1 1 1 1 LYS CA C 13 55.578 0.4 . 1 . . . . . . . . 7011 1 7 . 1 1 1 1 LYS CB C 13 33.279 0.4 . 1 . . . . . . . . 7011 1 8 . 1 1 1 1 LYS CG C 13 23.999 0.4 . 1 . . . . . . . . 7011 1 9 . 1 1 1 1 LYS CD C 13 29.027 0.4 . 1 . . . . . . . . 7011 1 10 . 1 1 1 1 LYS CE C 13 41.676 0.4 . 1 . . . . . . . . 7011 1 11 . 1 1 2 2 MET H H 1 8.683 0.02 . 1 . . . . . . . . 7011 1 12 . 1 1 2 2 MET HA H 1 4.621 0.02 . 1 . . . . . . . . 7011 1 13 . 1 1 2 2 MET HB2 H 1 2.084 0.02 . 1 . . . . . . . . 7011 1 14 . 1 1 2 2 MET HB3 H 1 2.122 0.02 . 1 . . . . . . . . 7011 1 15 . 1 1 2 2 MET HG2 H 1 2.629 0.02 . 1 . . . . . . . . 7011 1 16 . 1 1 2 2 MET CA C 13 55.678 0.4 . 1 . . . . . . . . 7011 1 17 . 1 1 2 2 MET CB C 13 33.100 0.4 . 1 . . . . . . . . 7011 1 18 . 1 1 2 2 MET CG C 13 31.835 0.4 . 1 . . . . . . . . 7011 1 19 . 1 1 3 3 VAL H H 1 8.085 0.02 . 1 . . . . . . . . 7011 1 20 . 1 1 3 3 VAL HA H 1 4.152 0.02 . 1 . . . . . . . . 7011 1 21 . 1 1 3 3 VAL HB H 1 2.092 0.02 . 1 . . . . . . . . 7011 1 22 . 1 1 3 3 VAL HG21 H 1 0.964 0.02 . 1 . . . . . . . . 7011 1 23 . 1 1 3 3 VAL HG22 H 1 0.964 0.02 . 1 . . . . . . . . 7011 1 24 . 1 1 3 3 VAL HG23 H 1 0.964 0.02 . 1 . . . . . . . . 7011 1 25 . 1 1 3 3 VAL CA C 13 62.242 0.4 . 1 . . . . . . . . 7011 1 26 . 1 1 3 3 VAL CB C 13 33.247 0.4 . 1 . . . . . . . . 7011 1 27 . 1 1 3 3 VAL CG1 C 13 20.800 0.4 . 1 . . . . . . . . 7011 1 28 . 1 1 3 3 VAL CG2 C 13 20.191 0.4 . 1 . . . . . . . . 7011 1 29 . 1 1 4 4 ASN H H 1 8.039 0.02 . 1 . . . . . . . . 7011 1 30 . 1 1 4 4 ASN HA H 1 4.713 0.02 . 1 . . . . . . . . 7011 1 31 . 1 1 4 4 ASN HB2 H 1 2.844 0.02 . 2 . . . . . . . . 7011 1 32 . 1 1 4 4 ASN HB3 H 1 2.962 0.02 . 2 . . . . . . . . 7011 1 33 . 1 1 4 4 ASN HD21 H 1 7.482 0.02 . 2 . . . . . . . . 7011 1 34 . 1 1 4 4 ASN HD22 H 1 6.656 0.02 . 2 . . . . . . . . 7011 1 35 . 1 1 4 4 ASN CA C 13 53.250 0.4 . 1 . . . . . . . . 7011 1 36 . 1 1 4 4 ASN CB C 13 38.435 0.4 . 1 . . . . . . . . 7011 1 37 . 1 1 5 5 GLU H H 1 8.464 0.02 . 1 . . . . . . . . 7011 1 38 . 1 1 5 5 GLU HA H 1 4.102 0.02 . 1 . . . . . . . . 7011 1 39 . 1 1 5 5 GLU HB2 H 1 2.145 0.02 . 2 . . . . . . . . 7011 1 40 . 1 1 5 5 GLU HG2 H 1 2.533 0.02 . 2 . . . . . . . . 7011 1 41 . 1 1 5 5 GLU CA C 13 58.255 0.4 . 1 . . . . . . . . 7011 1 42 . 1 1 5 5 GLU CB C 13 28.050 0.4 . 1 . . . . . . . . 7011 1 43 . 1 1 5 5 GLU CG C 13 32.689 0.4 . 1 . . . . . . . . 7011 1 44 . 1 1 6 6 ALA H H 1 8.125 0.02 . 1 . . . . . . . . 7011 1 45 . 1 1 6 6 ALA HA H 1 4.165 0.02 . 1 . . . . . . . . 7011 1 46 . 1 1 6 6 ALA HB1 H 1 1.479 0.02 . 1 . . . . . . . . 7011 1 47 . 1 1 6 6 ALA HB2 H 1 1.479 0.02 . 1 . . . . . . . . 7011 1 48 . 1 1 6 6 ALA HB3 H 1 1.479 0.02 . 1 . . . . . . . . 7011 1 49 . 1 1 6 6 ALA CA C 13 54.570 0.4 . 1 . . . . . . . . 7011 1 50 . 1 1 6 6 ALA CB C 13 17.871 0.4 . 1 . . . . . . . . 7011 1 51 . 1 1 7 7 LEU H H 1 7.621 0.02 . 1 . . . . . . . . 7011 1 52 . 1 1 7 7 LEU HA H 1 4.229 0.02 . 1 . . . . . . . . 7011 1 53 . 1 1 7 7 LEU HB2 H 1 1.802 0.02 . 2 . . . . . . . . 7011 1 54 . 1 1 7 7 LEU HG H 1 1.652 0.02 . 1 . . . . . . . . 7011 1 55 . 1 1 7 7 LEU HD21 H 1 0.901 0.02 . 2 . . . . . . . . 7011 1 56 . 1 1 7 7 LEU HD22 H 1 0.901 0.02 . 2 . . . . . . . . 7011 1 57 . 1 1 7 7 LEU HD23 H 1 0.901 0.02 . 2 . . . . . . . . 7011 1 58 . 1 1 7 7 LEU CA C 13 56.906 0.4 . 1 . . . . . . . . 7011 1 59 . 1 1 7 7 LEU CB C 13 41.976 0.4 . 1 . . . . . . . . 7011 1 60 . 1 1 7 7 LEU CG C 13 27.277 0.4 . 1 . . . . . . . . 7011 1 61 . 1 1 7 7 LEU CD1 C 13 22.933 0.4 . 1 . . . . . . . . 7011 1 62 . 1 1 7 7 LEU CD2 C 13 24.609 0.4 . 1 . . . . . . . . 7011 1 63 . 1 1 8 8 VAL H H 1 7.593 0.02 . 1 . . . . . . . . 7011 1 64 . 1 1 8 8 VAL HA H 1 3.896 0.02 . 1 . . . . . . . . 7011 1 65 . 1 1 8 8 VAL HB H 1 2.179 0.02 . 1 . . . . . . . . 7011 1 66 . 1 1 8 8 VAL HG11 H 1 0.975 0.02 . 2 . . . . . . . . 7011 1 67 . 1 1 8 8 VAL HG12 H 1 0.975 0.02 . 2 . . . . . . . . 7011 1 68 . 1 1 8 8 VAL HG13 H 1 0.975 0.02 . 2 . . . . . . . . 7011 1 69 . 1 1 8 8 VAL HG21 H 1 1.018 0.02 . 2 . . . . . . . . 7011 1 70 . 1 1 8 8 VAL HG22 H 1 1.018 0.02 . 2 . . . . . . . . 7011 1 71 . 1 1 8 8 VAL HG23 H 1 1.018 0.02 . 2 . . . . . . . . 7011 1 72 . 1 1 8 8 VAL CA C 13 64.828 0.4 . 1 . . . . . . . . 7011 1 73 . 1 1 8 8 VAL CB C 13 32.074 0.4 . 1 . . . . . . . . 7011 1 74 . 1 1 8 8 VAL CG1 C 13 21.257 0.4 . 1 . . . . . . . . 7011 1 75 . 1 1 8 8 VAL CG2 C 13 20.800 0.4 . 1 . . . . . . . . 7011 1 76 . 1 1 9 9 ARG H H 1 8.093 0.02 . 1 . . . . . . . . 7011 1 77 . 1 1 9 9 ARG HA H 1 4.194 0.02 . 1 . . . . . . . . 7011 1 78 . 1 1 9 9 ARG HB2 H 1 1.921 0.02 . 2 . . . . . . . . 7011 1 79 . 1 1 9 9 ARG HB3 H 1 1.964 0.02 . 2 . . . . . . . . 7011 1 80 . 1 1 9 9 ARG HG2 H 1 1.716 0.02 . 2 . . . . . . . . 7011 1 81 . 1 1 9 9 ARG HG3 H 1 1.813 0.02 . 2 . . . . . . . . 7011 1 82 . 1 1 9 9 ARG HD2 H 1 3.230 0.02 . 2 . . . . . . . . 7011 1 83 . 1 1 9 9 ARG CA C 13 57.825 0.4 . 1 . . . . . . . . 7011 1 84 . 1 1 9 9 ARG CB C 13 30.098 0.4 . 1 . . . . . . . . 7011 1 85 . 1 1 9 9 ARG CG C 13 27.446 0.4 . 1 . . . . . . . . 7011 1 86 . 1 1 9 9 ARG CD C 13 43.080 0.4 . 1 . . . . . . . . 7011 1 87 . 1 1 10 10 GLN H H 1 7.904 0.02 . 1 . . . . . . . . 7011 1 88 . 1 1 10 10 GLN HA H 1 4.304 0.02 . 1 . . . . . . . . 7011 1 89 . 1 1 10 10 GLN HB2 H 1 2.253 0.02 . 2 . . . . . . . . 7011 1 90 . 1 1 10 10 GLN HB3 H 1 2.146 0.02 . 2 . . . . . . . . 7011 1 91 . 1 1 10 10 GLN HG2 H 1 2.510 0.02 . 2 . . . . . . . . 7011 1 92 . 1 1 10 10 GLN HG3 H 1 2.447 0.02 . 2 . . . . . . . . 7011 1 93 . 1 1 10 10 GLN HE21 H 1 7.282 0.02 . 1 . . . . . . . . 7011 1 94 . 1 1 10 10 GLN HE22 H 1 6.591 0.02 . 1 . . . . . . . . 7011 1 95 . 1 1 10 10 GLN CA C 13 56.668 0.4 . 1 . . . . . . . . 7011 1 96 . 1 1 10 10 GLN CB C 13 29.331 0.4 . 1 . . . . . . . . 7011 1 97 . 1 1 10 10 GLN CG C 13 33.902 0.4 . 1 . . . . . . . . 7011 1 98 . 1 1 11 11 GLY H H 1 8.079 0.02 . 1 . . . . . . . . 7011 1 99 . 1 1 11 11 GLY HA2 H 1 3.996 0.02 . 2 . . . . . . . . 7011 1 100 . 1 1 11 11 GLY HA3 H 1 4.007 0.02 . 2 . . . . . . . . 7011 1 101 . 1 1 11 11 GLY CA C 13 45.456 0.02 . 1 . . . . . . . . 7011 1 102 . 1 1 12 12 LEU H H 1 7.775 0.02 . 1 . . . . . . . . 7011 1 103 . 1 1 12 12 LEU HA H 1 4.445 0.02 . 1 . . . . . . . . 7011 1 104 . 1 1 12 12 LEU HB2 H 1 1.684 0.02 . 2 . . . . . . . . 7011 1 105 . 1 1 12 12 LEU HD21 H 1 0.921 0.02 . 2 . . . . . . . . 7011 1 106 . 1 1 12 12 LEU HD22 H 1 0.921 0.02 . 2 . . . . . . . . 7011 1 107 . 1 1 12 12 LEU HD23 H 1 0.921 0.02 . 2 . . . . . . . . 7011 1 108 . 1 1 12 12 LEU CA C 13 54.926 0.4 . 1 . . . . . . . . 7011 1 109 . 1 1 12 12 LEU CB C 13 42.586 0.4 . 1 . . . . . . . . 7011 1 110 . 1 1 12 12 LEU CG C 13 26.894 0.4 . 1 . . . . . . . . 7011 1 111 . 1 1 12 12 LEU CD1 C 13 22.780 0.4 . 1 . . . . . . . . 7011 1 112 . 1 1 12 12 LEU CD2 C 13 24.761 0.4 . 1 . . . . . . . . 7011 1 113 . 1 1 13 13 ALA H H 1 7.802 0.02 . 1 . . . . . . . . 7011 1 114 . 1 1 13 13 ALA HA H 1 4.394 0.02 . 1 . . . . . . . . 7011 1 115 . 1 1 13 13 ALA HB1 H 1 1.449 0.02 . 1 . . . . . . . . 7011 1 116 . 1 1 13 13 ALA HB2 H 1 1.449 0.02 . 1 . . . . . . . . 7011 1 117 . 1 1 13 13 ALA HB3 H 1 1.449 0.02 . 1 . . . . . . . . 7011 1 118 . 1 1 13 13 ALA CA C 13 51.270 0.4 . 1 . . . . . . . . 7011 1 119 . 1 1 13 13 ALA CB C 13 18.884 0.4 . 1 . . . . . . . . 7011 1 stop_ save_