data_18803 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18803 _Entry.Title ; SR-linker peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-22 _Entry.Accession_date 2012-10-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Sarah Keane . C. . 18803 2 David Giedroc . P. . 18803 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Giedroc Lab, Indiana University' . 18803 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18803 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 18803 '15N chemical shifts' 27 18803 '1H chemical shifts' 27 18803 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 . . 2013-02-28 2012-10-22 update BMRB 'update entry citation' 18803 1 . . 2013-01-29 2012-10-22 original author 'original release' 18803 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18803 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23302895 _Citation.Full_citation . _Citation.Title 'Solution Structure of Mouse Hepatitis Virus (MHV) nsp3a and Determinants of the Interaction with MHV Nucleocapsid (N) Protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 87 _Citation.Journal_issue 6 _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 3502 _Citation.Page_last 3515 _Citation.Year 2013 _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 Sarah Keane . C. . 18803 1 2 David Giedroc . P. . 18803 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18803 _Assembly.ID 1 _Assembly.Name 'MHV N-linker peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3651 _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 'MHV n-linker peptide' 1 $SR-linker_peptide A . yes native no no . . . 18803 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SR-linker_peptide _Entity.Sf_category entity _Entity.Sf_framecode SR-linker_peptide _Entity.Entry_ID 18803 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SR-linker_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CAPASRSGSRSQSRGPNNRA RSSSNQRQPASTYK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 197,C 198,A 199,P ... 228,T 229,Y 230,K ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2015-11-25 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 DBJ BAA01591 . "nucleocapsid protein [Rat sialodacryoadenitis coronavirus]" . . . . . 97.06 454 96.97 96.97 8.78e-09 . . . . 18803 1 2 no DBJ BAJ04701 . "nucleocapsid protein [Murine hepatitis virus]" . . . . . 97.06 455 96.97 96.97 7.75e-09 . . . . 18803 1 3 no EMBL CAA25198 . "nucleocapsid protein [Murine hepatitis virus]" . . . . . 97.06 454 96.97 96.97 8.53e-09 . . . . 18803 1 4 no GB AAA46439 . "hepatitis virus nucleocapsid (N-MHV1) ORF 1 [Murine hepatitis virus]" . . . . . 97.06 455 96.97 96.97 7.75e-09 . . . . 18803 1 5 no GB AAA46444 . "hepatitis virus nucleocapsid (N-MHV3) ORF 1 [Murine hepatitis virus]" . . . . . 97.06 454 96.97 96.97 8.70e-09 . . . . 18803 1 6 no GB AAA46447 . "hepatitis virus nucleocapsid (N-MHVA59) ORF 1 [Murine hepatitis virus]" . . . . . 97.06 454 96.97 96.97 8.53e-09 . . . . 18803 1 7 no GB AAA46462 . "nucleocapsid protein [Murine hepatitis virus]" . . . . . 97.06 425 96.97 96.97 8.11e-09 . . . . 18803 1 8 no GB AAA46468 . "hepatitis virus nucleocapsid (N-MHVS) ORF 1 [Murine hepatitis virus]" . . . . . 97.06 454 96.97 96.97 7.15e-09 . . . . 18803 1 9 no REF NP_045302 . "nucleocapsid protein [Murine hepatitis virus strain A59]" . . . . . 97.06 454 96.97 96.97 8.53e-09 . . . . 18803 1 10 no REF YP_003029852 . "nucleocapsid protein [Rat coronavirus Parker]" . . . . . 97.06 454 96.97 96.97 8.28e-09 . . . . 18803 1 11 no SP P03416 . "RecName: Full=Nucleoprotein; AltName: Full=Nucleocapsid protein; Short=NC; Short=Protein N" . . . . . 97.06 454 96.97 96.97 8.53e-09 . . . . 18803 1 12 no SP P18446 . "RecName: Full=Nucleoprotein; AltName: Full=Nucleocapsid protein; Short=NC; Short=Protein N" . . . . . 97.06 455 96.97 96.97 7.75e-09 . . . . 18803 1 13 no SP P18447 . "RecName: Full=Nucleoprotein; AltName: Full=Nucleocapsid protein; Short=NC; Short=Protein N" . . . . . 97.06 454 96.97 96.97 8.70e-09 . . . . 18803 1 14 no SP P18448 . "RecName: Full=Nucleoprotein; AltName: Full=Nucleocapsid protein; Short=NC; Short=Protein N" . . . . . 97.06 454 96.97 96.97 7.15e-09 . . . . 18803 1 15 no SP Q02915 . "RecName: Full=Nucleoprotein; AltName: Full=Nucleocapsid protein; Short=NC; Short=Protein N" . . . . . 97.06 454 96.97 96.97 8.78e-09 . . . . 18803 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 1 197 CYS . 18803 1 2 198 ALA . 18803 1 3 199 PRO . 18803 1 4 200 ALA . 18803 1 5 201 SER . 18803 1 6 202 ARG . 18803 1 7 203 SER . 18803 1 8 204 GLY . 18803 1 9 205 SER . 18803 1 10 206 ARG . 18803 1 11 207 SER . 18803 1 12 208 GLN . 18803 1 13 209 SER . 18803 1 14 210 ARG . 18803 1 15 211 GLY . 18803 1 16 212 PRO . 18803 1 17 213 ASN . 18803 1 18 214 ASN . 18803 1 19 215 ARG . 18803 1 20 216 ALA . 18803 1 21 217 ARG . 18803 1 22 218 SER . 18803 1 23 219 SER . 18803 1 24 220 SER . 18803 1 25 221 ASN . 18803 1 26 222 GLN . 18803 1 27 223 ARG . 18803 1 28 224 GLN . 18803 1 29 225 PRO . 18803 1 30 226 ALA . 18803 1 31 227 SER . 18803 1 32 228 THR . 18803 1 33 229 TYR . 18803 1 34 230 LYS . 18803 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 . CYS 1 1 18803 1 . ALA 2 2 18803 1 . PRO 3 3 18803 1 . ALA 4 4 18803 1 . SER 5 5 18803 1 . ARG 6 6 18803 1 . SER 7 7 18803 1 . GLY 8 8 18803 1 . SER 9 9 18803 1 . ARG 10 10 18803 1 . SER 11 11 18803 1 . GLN 12 12 18803 1 . SER 13 13 18803 1 . ARG 14 14 18803 1 . GLY 15 15 18803 1 . PRO 16 16 18803 1 . ASN 17 17 18803 1 . ASN 18 18 18803 1 . ARG 19 19 18803 1 . ALA 20 20 18803 1 . ARG 21 21 18803 1 . SER 22 22 18803 1 . SER 23 23 18803 1 . SER 24 24 18803 1 . ASN 25 25 18803 1 . GLN 26 26 18803 1 . ARG 27 27 18803 1 . GLN 28 28 18803 1 . PRO 29 29 18803 1 . ALA 30 30 18803 1 . SER 31 31 18803 1 . THR 32 32 18803 1 . TYR 33 33 18803 1 . LYS 34 34 18803 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 18803 _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 $SR-linker_peptide . 11142 virus . 'Murine Hepatitis Virus' 'Murine Hepatitis Virus' . . Viruses . Betacoronavirus 'Murine coronavirus' A59 . . . . . . . . . . . . . . . . . . . . 18803 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 18803 _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 $SR-linker_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET15b . . . . . . 18803 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18803 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SR-linker peptide' '[U-100% 13C; U-100% 15N]' . . 1 $SR-linker_peptide . . 1.8 . . mM . . . . 18803 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18803 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18803 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 18803 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18803 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18803 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 18803 _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' 150 . mM 18803 1 pH 6.0 . pH 18803 1 pressure 1 . atm 18803 1 temperature 273 . K 18803 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18803 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18803 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18803 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18803 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18803 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18803 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18803 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18803 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18803 3 'peak picking' 18803 3 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 18803 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18803 _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 Varian INOVA . 600 . . . 18803 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 18803 _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 . . . . . . . . . . . . . . . . 18803 1 2 'BEST 3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18803 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18803 1 4 'BEST 3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18803 1 5 'BEST 3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18803 1 6 'BEST 3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18803 1 7 'BEST 3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18803 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 18803 _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 internal indirect 0.251449530 . . . . . . . . . 18803 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . . . . . 18803 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 18803 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 18803 _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 1H-15N HSQC' . . . 18803 1 2 'BEST 3D HNCACB' . . . 18803 1 3 '3D HBHA(CO)NH' . . . 18803 1 5 'BEST 3D CBCA(CO)NH' . . . 18803 1 6 'BEST 3D HNCA' . . . 18803 1 7 'BEST 3D HNCO' . . . 18803 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 3 3 PRO CA C 13 64.124 0.054 . 1 . . . . 199 PRO CA . 18803 1 2 . 1 1 3 3 PRO CB C 13 33.086 0.008 . 1 . . . . 199 PRO CB . 18803 1 3 . 1 1 4 4 ALA H H 1 8.455 0.002 . 1 . . . . 200 ALA H . 18803 1 4 . 1 1 4 4 ALA CA C 13 53.572 0.018 . 1 . . . . 200 ALA CA . 18803 1 5 . 1 1 4 4 ALA CB C 13 20.150 0.077 . 1 . . . . 200 ALA CB . 18803 1 6 . 1 1 4 4 ALA N N 15 124.234 0.202 . 1 . . . . 200 ALA N . 18803 1 7 . 1 1 5 5 SER H H 1 8.281 0.001 . 1 . . . . 201 SER H . 18803 1 8 . 1 1 5 5 SER CA C 13 59.178 0.039 . 1 . . . . 201 SER CA . 18803 1 9 . 1 1 5 5 SER CB C 13 64.689 0 . 1 . . . . 201 SER CB . 18803 1 10 . 1 1 5 5 SER N N 15 114.791 0.025 . 1 . . . . 201 SER N . 18803 1 11 . 1 1 7 7 SER CA C 13 59.557 0.029 . 1 . . . . 203 SER CA . 18803 1 12 . 1 1 7 7 SER CB C 13 64.696 0.022 . 1 . . . . 203 SER CB . 18803 1 13 . 1 1 8 8 GLY H H 1 8.459 0.002 . 1 . . . . 204 GLY H . 18803 1 14 . 1 1 8 8 GLY CA C 13 46.347 0.077 . 1 . . . . 204 GLY CA . 18803 1 15 . 1 1 8 8 GLY N N 15 111.013 0.096 . 1 . . . . 204 GLY N . 18803 1 16 . 1 1 9 9 SER H H 1 8.254 0.001 . 1 . . . . 205 SER H . 18803 1 17 . 1 1 9 9 SER CA C 13 59.437 0.038 . 1 . . . . 205 SER CA . 18803 1 18 . 1 1 9 9 SER CB C 13 64.737 0.029 . 1 . . . . 205 SER CB . 18803 1 19 . 1 1 9 9 SER N N 15 115.796 0.027 . 1 . . . . 205 SER N . 18803 1 20 . 1 1 10 10 ARG H H 1 8.482 0.001 . 1 . . . . 206 ARG H . 18803 1 21 . 1 1 10 10 ARG CA C 13 57.173 0.061 . 1 . . . . 206 ARG CA . 18803 1 22 . 1 1 10 10 ARG CB C 13 31.568 0.077 . 1 . . . . 206 ARG CB . 18803 1 23 . 1 1 10 10 ARG N N 15 123.132 0.101 . 1 . . . . 206 ARG N . 18803 1 24 . 1 1 11 11 SER H H 1 8.344 0.004 . 1 . . . . 207 SER H . 18803 1 25 . 1 1 11 11 SER CA C 13 59.495 0.057 . 1 . . . . 207 SER CA . 18803 1 26 . 1 1 11 11 SER CB C 13 64.602 0.019 . 1 . . . . 207 SER CB . 18803 1 27 . 1 1 11 11 SER N N 15 116.858 0.087 . 1 . . . . 207 SER N . 18803 1 28 . 1 1 12 12 GLN H H 1 8.431 0.002 . 1 . . . . 208 GLN H . 18803 1 29 . 1 1 12 12 GLN CA C 13 56.828 0.02 . 1 . . . . 208 GLN CA . 18803 1 30 . 1 1 12 12 GLN CB C 13 30.385 0.042 . 1 . . . . 208 GLN CB . 18803 1 31 . 1 1 12 12 GLN N N 15 122.311 0.095 . 1 . . . . 208 GLN N . 18803 1 32 . 1 1 13 13 SER H H 1 8.350 0.002 . 1 . . . . 209 SER H . 18803 1 33 . 1 1 13 13 SER CA C 13 59.344 0.012 . 1 . . . . 209 SER CA . 18803 1 34 . 1 1 13 13 SER CB C 13 64.675 0.005 . 1 . . . . 209 SER CB . 18803 1 35 . 1 1 13 13 SER N N 15 117.133 0.026 . 1 . . . . 209 SER N . 18803 1 36 . 1 1 14 14 ARG H H 1 8.422 0.002 . 1 . . . . 210 ARG H . 18803 1 37 . 1 1 14 14 ARG CA C 13 56.969 0.037 . 1 . . . . 210 ARG CA . 18803 1 38 . 1 1 14 14 ARG CB C 13 31.895 0.055 . 1 . . . . 210 ARG CB . 18803 1 39 . 1 1 14 14 ARG N N 15 123.171 0.074 . 1 . . . . 210 ARG N . 18803 1 40 . 1 1 15 15 GLY H H 1 8.286 0.002 . 1 . . . . 211 GLY H . 18803 1 41 . 1 1 15 15 GLY CA C 13 45.596 0.086 . 1 . . . . 211 GLY CA . 18803 1 42 . 1 1 15 15 GLY N N 15 109.912 0.115 . 1 . . . . 211 GLY N . 18803 1 43 . 1 1 16 16 PRO CA C 13 64.366 0.061 . 1 . . . . 212 PRO CA . 18803 1 44 . 1 1 16 16 PRO CB C 13 33.072 0.067 . 1 . . . . 212 PRO CB . 18803 1 45 . 1 1 17 17 ASN H H 1 8.566 0.001 . 1 . . . . 213 ASN H . 18803 1 46 . 1 1 17 17 ASN CA C 13 54.233 0.072 . 1 . . . . 213 ASN CA . 18803 1 47 . 1 1 17 17 ASN CB C 13 39.638 0.056 . 1 . . . . 213 ASN CB . 18803 1 48 . 1 1 17 17 ASN N N 15 118.399 0.033 . 1 . . . . 213 ASN N . 18803 1 49 . 1 1 18 18 ASN H H 1 8.314 0.001 . 1 . . . . 214 ASN H . 18803 1 50 . 1 1 18 18 ASN CA C 13 54.337 0.024 . 1 . . . . 214 ASN CA . 18803 1 51 . 1 1 18 18 ASN CB C 13 39.730 0.029 . 1 . . . . 214 ASN CB . 18803 1 52 . 1 1 18 18 ASN N N 15 119.308 0.046 . 1 . . . . 214 ASN N . 18803 1 53 . 1 1 19 19 ARG H H 1 8.230 0.002 . 1 . . . . 215 ARG H . 18803 1 54 . 1 1 19 19 ARG CA C 13 57.207 0.013 . 1 . . . . 215 ARG CA . 18803 1 55 . 1 1 19 19 ARG CB C 13 31.542 0.066 . 1 . . . . 215 ARG CB . 18803 1 56 . 1 1 19 19 ARG N N 15 121.143 0.073 . 1 . . . . 215 ARG N . 18803 1 57 . 1 1 20 20 ALA H H 1 8.266 0.001 . 1 . . . . 216 ALA H . 18803 1 58 . 1 1 20 20 ALA CA C 13 53.584 0.018 . 1 . . . . 216 ALA CA . 18803 1 59 . 1 1 20 20 ALA CB C 13 20.215 0.004 . 1 . . . . 216 ALA CB . 18803 1 60 . 1 1 20 20 ALA N N 15 124.885 0.133 . 1 . . . . 216 ALA N . 18803 1 61 . 1 1 21 21 ARG H H 1 8.319 0.001 . 1 . . . . 217 ARG H . 18803 1 62 . 1 1 21 21 ARG CA C 13 57.055 0.015 . 1 . . . . 217 ARG CA . 18803 1 63 . 1 1 21 21 ARG CB C 13 31.779 0.009 . 1 . . . . 217 ARG CB . 18803 1 64 . 1 1 21 21 ARG N N 15 120.459 0.059 . 1 . . . . 217 ARG N . 18803 1 65 . 1 1 22 22 SER H H 1 8.372 0 . 1 . . . . 218 SER H . 18803 1 66 . 1 1 22 22 SER CA C 13 59.287 0.027 . 1 . . . . 218 SER CA . 18803 1 67 . 1 1 22 22 SER CB C 13 64.739 0 . 1 . . . . 218 SER CB . 18803 1 68 . 1 1 22 22 SER N N 15 117.020 0.026 . 1 . . . . 218 SER N . 18803 1 69 . 1 1 23 23 SER H H 1 8.435 0 . 1 . . . . 219 SER H . 18803 1 70 . 1 1 23 23 SER CA C 13 59.394 0.009 . 1 . . . . 219 SER CA . 18803 1 71 . 1 1 23 23 SER CB C 13 64.734 0 . 1 . . . . 219 SER CB . 18803 1 72 . 1 1 23 23 SER N N 15 117.932 0.006 . 1 . . . . 219 SER N . 18803 1 73 . 1 1 24 24 SER H H 1 8.365 0 . 1 . . . . 220 SER H . 18803 1 74 . 1 1 24 24 SER CA C 13 59.609 0.028 . 1 . . . . 220 SER CA . 18803 1 75 . 1 1 24 24 SER CB C 13 64.680 0.004 . 1 . . . . 220 SER CB . 18803 1 76 . 1 1 24 24 SER N N 15 117.499 0.011 . 1 . . . . 220 SER N . 18803 1 77 . 1 1 25 25 ASN H H 1 8.402 0.002 . 1 . . . . 221 ASN H . 18803 1 78 . 1 1 25 25 ASN CA C 13 54.252 0.033 . 1 . . . . 221 ASN CA . 18803 1 79 . 1 1 25 25 ASN CB C 13 39.692 0.051 . 1 . . . . 221 ASN CB . 18803 1 80 . 1 1 25 25 ASN N N 15 120.541 0.073 . 1 . . . . 221 ASN N . 18803 1 81 . 1 1 26 26 GLN H H 1 8.250 0.001 . 1 . . . . 222 GLN H . 18803 1 82 . 1 1 26 26 GLN CA C 13 56.862 0.004 . 1 . . . . 222 GLN CA . 18803 1 83 . 1 1 26 26 GLN CB C 13 30.363 0.081 . 1 . . . . 222 GLN CB . 18803 1 84 . 1 1 26 26 GLN N N 15 120.343 0.056 . 1 . . . . 222 GLN N . 18803 1 85 . 1 1 27 27 ARG H H 1 8.350 0.001 . 1 . . . . 223 ARG H . 18803 1 86 . 1 1 27 27 ARG CA C 13 56.997 0.026 . 1 . . . . 223 ARG CA . 18803 1 87 . 1 1 27 27 ARG CB C 13 31.689 0.118 . 1 . . . . 223 ARG CB . 18803 1 88 . 1 1 27 27 ARG N N 15 122.252 0.08 . 1 . . . . 223 ARG N . 18803 1 89 . 1 1 28 28 GLN H H 1 8.423 0.001 . 1 . . . . 224 GLN H . 18803 1 90 . 1 1 28 28 GLN CA C 13 54.553 0.009 . 1 . . . . 224 GLN CA . 18803 1 91 . 1 1 28 28 GLN CB C 13 29.784 0 . 1 . . . . 224 GLN CB . 18803 1 92 . 1 1 28 28 GLN N N 15 122.916 0.115 . 1 . . . . 224 GLN N . 18803 1 93 . 1 1 29 29 PRO CA C 13 64.100 0.068 . 1 . . . . 225 PRO CA . 18803 1 94 . 1 1 29 29 PRO CB C 13 33.064 0.099 . 1 . . . . 225 PRO CB . 18803 1 95 . 1 1 30 30 ALA H H 1 8.469 0.001 . 1 . . . . 226 ALA H . 18803 1 96 . 1 1 30 30 ALA CA C 13 53.564 0.014 . 1 . . . . 226 ALA CA . 18803 1 97 . 1 1 30 30 ALA CB C 13 20.160 0.104 . 1 . . . . 226 ALA CB . 18803 1 98 . 1 1 30 30 ALA N N 15 124.479 0.139 . 1 . . . . 226 ALA N . 18803 1 99 . 1 1 31 31 SER H H 1 8.303 0.001 . 1 . . . . 227 SER H . 18803 1 100 . 1 1 31 31 SER CA C 13 59.252 0.01 . 1 . . . . 227 SER CA . 18803 1 101 . 1 1 31 31 SER CB C 13 64.650 0.021 . 1 . . . . 227 SER CB . 18803 1 102 . 1 1 31 31 SER N N 15 114.762 0.032 . 1 . . . . 227 SER N . 18803 1 103 . 1 1 32 32 THR H H 1 8.057 0.001 . 1 . . . . 228 THR H . 18803 1 104 . 1 1 32 32 THR CA C 13 62.838 0.05 . 1 . . . . 228 THR CA . 18803 1 105 . 1 1 32 32 THR CB C 13 70.752 0.006 . 1 . . . . 228 THR CB . 18803 1 106 . 1 1 32 32 THR N N 15 115.225 0.026 . 1 . . . . 228 THR N . 18803 1 107 . 1 1 33 33 TYR H H 1 8.105 0.001 . 1 . . . . 229 TYR H . 18803 1 108 . 1 1 33 33 TYR CA C 13 58.820 0.002 . 1 . . . . 229 TYR CA . 18803 1 109 . 1 1 33 33 TYR CB C 13 39.773 0.011 . 1 . . . . 229 TYR CB . 18803 1 110 . 1 1 33 33 TYR N N 15 122.513 0.094 . 1 . . . . 229 TYR N . 18803 1 111 . 1 1 34 34 LYS H H 1 7.758 0.001 . 1 . . . . 230 LYS H . 18803 1 112 . 1 1 34 34 LYS CA C 13 58.686 0.02 . 1 . . . . 230 LYS CA . 18803 1 113 . 1 1 34 34 LYS CB C 13 34.959 0 . 1 . . . . 230 LYS CB . 18803 1 114 . 1 1 34 34 LYS N N 15 127.858 0.155 . 1 . . . . 230 LYS N . 18803 1 stop_ save_