data_17444 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17444 _Entry.Title ; transmembrane domain of LR11/SorLA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-06 _Entry.Accession_date 2011-02-06 _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 'backbone assignment of transmembrane domain of LR11/SorLA in DPC' _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 Fang Tian . . . 17444 2 Xingsheng Wang . . . 17444 3 Richard Gill . . . 17444 4 Qin Zhu . . . 17444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 17444 '15N chemical shifts' 25 17444 '1H chemical shifts' 25 17444 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 . . 2011-03-24 2011-02-06 update BMRB 'update entry citation' 17444 1 . . 2011-03-09 2011-02-06 original author 'original release' 17444 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17444 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21320603 _Citation.Full_citation . _Citation.Title 'Bacterial expression, purification, and model membrane reconstitution of the transmembrane and cytoplasmic domains of the human APP binding protein LR11/SorLA for NMR studies.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Expr. Purif.' _Citation.Journal_name_full 'Protein expression and purification' _Citation.Journal_volume 77 _Citation.Journal_issue 2 _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 224 _Citation.Page_last 230 _Citation.Year 2011 _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 Xingsheng Wang . . . 17444 1 2 Richard Gill . L. Jr. 17444 1 3 Qin Zhu . . . 17444 1 4 Fang Tian . . . 17444 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Alzheimer s disease' 17444 1 'Amyloid precursor protein binding protein' 17444 1 LR11 17444 1 'Membrane protein overexpression' 17444 1 SorLA 17444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17444 _Assembly.ID 1 _Assembly.Name LR11_SorLA _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 . _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 LR11_SorLA 1 $LR11_SorLA A . yes native no no . . . 17444 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'LR11 plays a crucial role in APP trafficking and is a key regulator of APP processing' 17444 1 'LR11 (SorLA) is a recently identified neuronal protein that interacts with amyloid precursor protein (APP)' 17444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LR11_SorLA _Entity.Sf_category entity _Entity.Sf_framecode LR11_SorLA _Entity.Entry_ID 17444 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LR11_SorLA _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 ; RSTDVAAVVVPILFLILLSL GVGFAILYT ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 BAA13075 . "LR11 [Oryctolagus cuniculus]" . . . . . 100.00 2213 100.00 100.00 2.27e-08 . . . . 17444 1 2 no DBJ BAA31219 . "LR11 [Mus musculus]" . . . . . 100.00 2215 100.00 100.00 2.27e-08 . . . . 17444 1 3 no DBJ BAC26276 . "unnamed protein product [Mus musculus]" . . . . . 100.00 220 100.00 100.00 2.93e-08 . . . . 17444 1 4 no DBJ BAC40177 . "unnamed protein product [Mus musculus]" . . . . . 100.00 469 100.00 100.00 1.33e-07 . . . . 17444 1 5 no DBJ BAE27834 . "unnamed protein product [Mus musculus]" . . . . . 100.00 2215 100.00 100.00 2.27e-08 . . . . 17444 1 6 no EMBL CAA69325 . "mosaic protein LR11 [Homo sapiens]" . . . . . 100.00 2214 100.00 100.00 2.27e-08 . . . . 17444 1 7 no GB AAC16739 . "gp250 precursor [Mus musculus]" . . . . . 100.00 2033 100.00 100.00 2.25e-08 . . . . 17444 1 8 no GB AAC50891 . "gp250 precursor [Homo sapiens]" . . . . . 100.00 2214 100.00 100.00 2.27e-08 . . . . 17444 1 9 no GB AAI37172 . "Sortilin-related receptor, L(DLR class) A repeats-containing [Homo sapiens]" . . . . . 100.00 2214 100.00 100.00 2.27e-08 . . . . 17444 1 10 no GB AAI56441 . "Sortilin-related receptor, LDLR class A repeats-containing, partial [synthetic construct]" . . . . . 100.00 2215 100.00 100.00 2.27e-08 . . . . 17444 1 11 no GB AAI72714 . "Sortilin-related receptor, LDLR class A repeats-containing [synthetic construct]" . . . . . 100.00 2215 100.00 100.00 2.27e-08 . . . . 17444 1 12 no REF NP_001076133 . "sortilin-related receptor precursor [Oryctolagus cuniculus]" . . . . . 100.00 2213 100.00 100.00 2.27e-08 . . . . 17444 1 13 no REF NP_001179686 . "sortilin-related receptor precursor [Bos taurus]" . . . . . 100.00 2211 100.00 100.00 2.27e-08 . . . . 17444 1 14 no REF NP_003096 . "sortilin-related receptor preproprotein [Homo sapiens]" . . . . . 100.00 2214 100.00 100.00 2.27e-08 . . . . 17444 1 15 no REF NP_035566 . "sortilin-related receptor precursor [Mus musculus]" . . . . . 100.00 2215 100.00 100.00 2.27e-08 . . . . 17444 1 16 no REF XP_001102178 . "PREDICTED: sortilin-related receptor-like [Macaca mulatta]" . . . . . 100.00 2086 100.00 100.00 2.26e-08 . . . . 17444 1 17 no SP O88307 . "RecName: Full=Sortilin-related receptor; AltName: Full=Gp250; AltName: Full=Low-density lipoprotein receptor relative with 11 l" . . . . . 100.00 2215 100.00 100.00 2.27e-08 . . . . 17444 1 18 no SP Q92673 . "RecName: Full=Sortilin-related receptor; AltName: Full=Low-density lipoprotein receptor relative with 11 ligand-binding repeats" . . . . . 100.00 2214 100.00 100.00 2.27e-08 . . . . 17444 1 19 no SP Q95209 . "RecName: Full=Sortilin-related receptor; AltName: Full=Low-density lipoprotein receptor relative with 11 ligand-binding repeats" . . . . . 100.00 2213 100.00 100.00 2.27e-08 . . . . 17444 1 20 no TPG DAA22319 . "TPA: sortilin-related receptor, L(DLR class) A repeats-containing [Bos taurus]" . . . . . 100.00 2310 100.00 100.00 2.29e-08 . . . . 17444 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 2132 ARG . 17444 1 2 2133 SER . 17444 1 3 2134 THR . 17444 1 4 2135 ASP . 17444 1 5 2136 VAL . 17444 1 6 2137 ALA . 17444 1 7 2138 ALA . 17444 1 8 2139 VAL . 17444 1 9 2140 VAL . 17444 1 10 2141 VAL . 17444 1 11 2142 PRO . 17444 1 12 2143 ILE . 17444 1 13 2144 LEU . 17444 1 14 2145 PHE . 17444 1 15 2146 LEU . 17444 1 16 2147 ILE . 17444 1 17 2148 LEU . 17444 1 18 2149 LEU . 17444 1 19 2150 SER . 17444 1 20 2151 LEU . 17444 1 21 2152 GLY . 17444 1 22 2153 VAL . 17444 1 23 2154 GLY . 17444 1 24 2155 PHE . 17444 1 25 2156 ALA . 17444 1 26 2157 ILE . 17444 1 27 2158 LEU . 17444 1 28 2159 TYR . 17444 1 29 2160 THR . 17444 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 . ARG 1 1 17444 1 . SER 2 2 17444 1 . THR 3 3 17444 1 . ASP 4 4 17444 1 . VAL 5 5 17444 1 . ALA 6 6 17444 1 . ALA 7 7 17444 1 . VAL 8 8 17444 1 . VAL 9 9 17444 1 . VAL 10 10 17444 1 . PRO 11 11 17444 1 . ILE 12 12 17444 1 . LEU 13 13 17444 1 . PHE 14 14 17444 1 . LEU 15 15 17444 1 . ILE 16 16 17444 1 . LEU 17 17 17444 1 . LEU 18 18 17444 1 . SER 19 19 17444 1 . LEU 20 20 17444 1 . GLY 21 21 17444 1 . VAL 22 22 17444 1 . GLY 23 23 17444 1 . PHE 24 24 17444 1 . ALA 25 25 17444 1 . ILE 26 26 17444 1 . LEU 27 27 17444 1 . TYR 28 28 17444 1 . THR 29 29 17444 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 17444 _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 $LR11_SorLA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17444 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 17444 _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 $LR11_SorLA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pMTTH . . . 'The protein was expressed with MBP-LBT-LR11TM-His6' . . 17444 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17444 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LR11_SorLA '[U-99% 13C; U-99% 15N]' . . 1 $LR11_SorLA . . 1 . . mM . . . . 17444 1 2 DPC 'natural abundance' . . . . . . 128 . . mM . . . . 17444 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 17444 _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' 0.12 . M 17444 1 pH 7.0 . pH 17444 1 pressure 1 . atm 17444 1 temperature 310 . K 17444 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17444 _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' . . 17444 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17444 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17444 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17444 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17444 2 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 17444 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17444 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 17444 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 17444 _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 . . . . . . . . . . . . . . . . 17444 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17444 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17444 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17444 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 17444 _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 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17444 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17444 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17444 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 17444 _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' . . . 17444 1 2 '3D HNCA' . . . 17444 1 3 '3D HNCACB' . . . 17444 1 4 '3D CBCA(CO)NH' . . . 17444 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 ARG H H 1 7.913 . . 1 . . . . 2132 R HN . 17444 1 2 . 1 1 1 1 ARG CA C 13 56.030 . . 1 . . . . 2132 R CA . 17444 1 3 . 1 1 1 1 ARG CB C 13 30.160 . . 1 . . . . 2132 R CB . 17444 1 4 . 1 1 1 1 ARG N N 15 116.060 . . 1 . . . . 2132 R N . 17444 1 5 . 1 1 2 2 SER H H 1 7.932 . . 1 . . . . 2133 S HN . 17444 1 6 . 1 1 2 2 SER C C 13 175.320 . . . . . . . 2133 S CO . 17444 1 7 . 1 1 2 2 SER CA C 13 60.620 . . 1 . . . . 2133 S CA . 17444 1 8 . 1 1 2 2 SER CB C 13 63.240 . . 1 . . . . 2133 S CB . 17444 1 9 . 1 1 2 2 SER N N 15 116.060 . . 1 . . . . 2133 S N . 17444 1 10 . 1 1 3 3 THR H H 1 7.844 . . 1 . . . . 2134 T HN . 17444 1 11 . 1 1 3 3 THR C C 13 175.230 . . . . . . . 2134 T CO . 17444 1 12 . 1 1 3 3 THR CA C 13 64.600 . . 1 . . . . 2134 T CA . 17444 1 13 . 1 1 3 3 THR CB C 13 68.900 . . 1 . . . . 2134 T CB . 17444 1 14 . 1 1 3 3 THR N N 15 115.410 . . 1 . . . . 2134 T N . 17444 1 15 . 1 1 4 4 ASP H H 1 7.860 . . 1 . . . . 2135 D HN . 17444 1 16 . 1 1 4 4 ASP C C 13 177.510 . . . . . . . 2135 D CO . 17444 1 17 . 1 1 4 4 ASP CA C 13 56.180 . . 1 . . . . 2135 D CA . 17444 1 18 . 1 1 4 4 ASP CB C 13 40.750 . . 1 . . . . 2135 D CB . 17444 1 19 . 1 1 4 4 ASP N N 15 122.480 . . 1 . . . . 2135 D N . 17444 1 20 . 1 1 5 5 VAL H H 1 7.753 . . 1 . . . . 2136 V HN . 17444 1 21 . 1 1 5 5 VAL C C 13 177.590 . . . . . . . 2136 V CO . 17444 1 22 . 1 1 5 5 VAL CA C 13 64.610 . . 1 . . . . 2136 V CA . 17444 1 23 . 1 1 5 5 VAL CB C 13 31.780 . . 1 . . . . 2136 V CB . 17444 1 24 . 1 1 5 5 VAL N N 15 117.910 . . 1 . . . . 2136 V N . 17444 1 25 . 1 1 6 6 ALA H H 1 8.235 . . 1 . . . . 2137 A HN . 17444 1 26 . 1 1 6 6 ALA C C 13 177.840 . . . . . . . 2137 A CO . 17444 1 27 . 1 1 6 6 ALA CA C 13 55.740 . . 1 . . . . 2137 A CA . 17444 1 28 . 1 1 6 6 ALA CB C 13 18.460 . . 1 . . . . 2137 A CB . 17444 1 29 . 1 1 6 6 ALA N N 15 123.810 . . 1 . . . . 2137 A N . 17444 1 30 . 1 1 7 7 ALA H H 1 7.792 . . 1 . . . . 2138 A HN . 17444 1 31 . 1 1 7 7 ALA C C 13 176.450 . . . . . . . 2138 A CO . 17444 1 32 . 1 1 7 7 ALA CA C 13 54.510 . . 1 . . . . 2138 A CA . 17444 1 33 . 1 1 7 7 ALA CB C 13 18.550 . . 1 . . . . 2138 A CB . 17444 1 34 . 1 1 7 7 ALA N N 15 117.260 . . 1 . . . . 2138 A N . 17444 1 35 . 1 1 8 8 VAL H H 1 7.131 . . 1 . . . . 2139 V HN . 17444 1 36 . 1 1 8 8 VAL C C 13 176.330 . . . . . . . 2139 V CO . 17444 1 37 . 1 1 8 8 VAL CA C 13 63.460 . . 1 . . . . 2139 V CA . 17444 1 38 . 1 1 8 8 VAL CB C 13 32.840 . . 1 . . . . 2139 V CB . 17444 1 39 . 1 1 8 8 VAL N N 15 111.110 . . 1 . . . . 2139 V N . 17444 1 40 . 1 1 9 9 VAL H H 1 7.928 . . 1 . . . . 2140 V HN . 17444 1 41 . 1 1 9 9 VAL C C 13 176.930 . . . . . . . 2140 V CO . 17444 1 42 . 1 1 9 9 VAL CA C 13 66.270 . . 1 . . . . 2140 V CA . 17444 1 43 . 1 1 9 9 VAL CB C 13 32.300 . . 1 . . . . 2140 V CB . 17444 1 44 . 1 1 9 9 VAL N N 15 116.750 . . 1 . . . . 2140 V N . 17444 1 45 . 1 1 10 10 VAL H H 1 8.321 . . 1 . . . . 2141 V HN . 17444 1 46 . 1 1 10 10 VAL CA C 13 69.420 . . 1 . . . . 2141 V CA . 17444 1 47 . 1 1 10 10 VAL CB C 13 28.540 . . 1 . . . . 2141 V CB . 17444 1 48 . 1 1 10 10 VAL N N 15 118.250 . . 1 . . . . 2141 V N . 17444 1 49 . 1 1 11 11 PRO C C 13 177.400 . . . . . . . 2142 P CO . 17444 1 50 . 1 1 11 11 PRO CA C 13 66.710 . . 1 . . . . 2142 P CA . 17444 1 51 . 1 1 11 11 PRO CB C 13 31.060 . . 1 . . . . 2142 P CB . 17444 1 52 . 1 1 12 12 ILE H H 1 6.913 . . 1 . . . . 2143 I HN . 17444 1 53 . 1 1 12 12 ILE C C 13 177.150 . . . . . . . 2143 I CO . 17444 1 54 . 1 1 12 12 ILE CA C 13 65.540 . . 1 . . . . 2143 I CA . 17444 1 55 . 1 1 12 12 ILE CB C 13 36.990 . . 1 . . . . 2143 I CB . 17444 1 56 . 1 1 12 12 ILE N N 15 115.350 . . 1 . . . . 2143 I N . 17444 1 57 . 1 1 13 13 LEU H H 1 8.382 . . 1 . . . . 2144 L HN . 17444 1 58 . 1 1 13 13 LEU C C 13 178.520 . . . . . . . 2144 L CO . 17444 1 59 . 1 1 13 13 LEU CA C 13 58.360 . . 1 . . . . 2144 L CA . 17444 1 60 . 1 1 13 13 LEU CB C 13 41.460 . . 1 . . . . 2144 L CB . 17444 1 61 . 1 1 13 13 LEU N N 15 120.280 . . 1 . . . . 2144 L N . 17444 1 62 . 1 1 14 14 PHE H H 1 8.350 . . 1 . . . . 2145 F HN . 17444 1 63 . 1 1 14 14 PHE CA C 13 61.710 . . 1 . . . . 2145 F CA . 17444 1 64 . 1 1 14 14 PHE CB C 13 38.690 . . 1 . . . . 2145 F CB . 17444 1 65 . 1 1 14 14 PHE N N 15 118.000 . . 1 . . . . 2145 F N . 17444 1 66 . 1 1 15 15 LEU H H 1 8.023 . . 1 . . . . 2146 L HN . 17444 1 67 . 1 1 15 15 LEU C C 13 179.720 . . . . . . . 2146 L CO . 17444 1 68 . 1 1 15 15 LEU CA C 13 58.140 . . 1 . . . . 2146 L CA . 17444 1 69 . 1 1 15 15 LEU CB C 13 41.610 . . 1 . . . . 2146 L CB . 17444 1 70 . 1 1 15 15 LEU N N 15 119.380 . . 1 . . . . 2146 L N . 17444 1 71 . 1 1 16 16 ILE H H 1 8.305 . . 1 . . . . 2147 I HN . 17444 1 72 . 1 1 16 16 ILE CA C 13 65.540 . . 1 . . . . 2147 I CA . 17444 1 73 . 1 1 16 16 ILE CB C 13 37.160 . . 1 . . . . 2147 I CB . 17444 1 74 . 1 1 16 16 ILE N N 15 121.840 . . 1 . . . . 2147 I N . 17444 1 75 . 1 1 17 17 LEU H H 1 8.184 . . 1 . . . . 2148 L HN . 17444 1 76 . 1 1 17 17 LEU CA C 13 58.570 . . 1 . . . . 2148 L CA . 17444 1 77 . 1 1 17 17 LEU CB C 13 41.510 . . 1 . . . . 2148 L CB . 17444 1 78 . 1 1 17 17 LEU N N 15 120.290 . . 1 . . . . 2148 L N . 17444 1 79 . 1 1 18 18 LEU H H 1 8.351 . . 1 . . . . 2149 L HN . 17444 1 80 . 1 1 18 18 LEU C C 13 178.280 . . . . . . . 2149 L CO . 17444 1 81 . 1 1 18 18 LEU CA C 13 58.290 . . 1 . . . . 2149 L CA . 17444 1 82 . 1 1 18 18 LEU CB C 13 41.910 . . 1 . . . . 2149 L CB . 17444 1 83 . 1 1 18 18 LEU N N 15 118.490 . . 1 . . . . 2149 L N . 17444 1 84 . 1 1 20 20 LEU C C 13 178.630 . . . . . . . 2151 L CO . 17444 1 85 . 1 1 20 20 LEU CA C 13 57.760 . . 1 . . . . 2151 L CA . 17444 1 86 . 1 1 20 20 LEU CB C 13 41.690 . . 1 . . . . 2151 L CB . 17444 1 87 . 1 1 21 21 GLY H H 1 8.356 . . 1 . . . . 2152 G HN . 17444 1 88 . 1 1 21 21 GLY C C 13 174.690 . . . . . . . 2152 G CO . 17444 1 89 . 1 1 21 21 GLY CA C 13 47.730 . . 1 . . . . 2152 G CA . 17444 1 90 . 1 1 21 21 GLY N N 15 106.960 . . 1 . . . . 2152 G N . 17444 1 91 . 1 1 22 22 VAL H H 1 8.456 . . 1 . . . . 2153 V HN . 17444 1 92 . 1 1 22 22 VAL C C 13 177.850 . . . . . . . 2153 V CO . 17444 1 93 . 1 1 22 22 VAL CA C 13 66.790 . . 1 . . . . 2153 V CA . 17444 1 94 . 1 1 22 22 VAL CB C 13 31.170 . . 1 . . . . 2153 V CB . 17444 1 95 . 1 1 22 22 VAL N N 15 121.410 . . 1 . . . . 2153 V N . 17444 1 96 . 1 1 23 23 GLY H H 1 8.447 . . 1 . . . . 2154 G HN . 17444 1 97 . 1 1 23 23 GLY C C 13 174.900 . . . . . . . 2154 G CO . 17444 1 98 . 1 1 23 23 GLY CA C 13 47.730 . . 1 . . . . 2154 G CA . 17444 1 99 . 1 1 23 23 GLY N N 15 107.650 . . 1 . . . . 2154 G N . 17444 1 100 . 1 1 24 24 PHE H H 1 8.824 . . 1 . . . . 2155 F HN . 17444 1 101 . 1 1 24 24 PHE C C 13 176.970 . . . . . . . 2155 F CO . 17444 1 102 . 1 1 24 24 PHE CA C 13 61.720 . . 1 . . . . 2155 F CA . 17444 1 103 . 1 1 24 24 PHE CB C 13 38.660 . . 1 . . . . 2155 F CB . 17444 1 104 . 1 1 24 24 PHE N N 15 121.310 . . 1 . . . . 2155 F N . 17444 1 105 . 1 1 25 25 ALA H H 1 8.341 . . 1 . . . . 2156 A HN . 17444 1 106 . 1 1 25 25 ALA C C 13 180.230 . . . . . . . 2156 A CO . 17444 1 107 . 1 1 25 25 ALA CA C 13 55.590 . . 1 . . . . 2156 A CA . 17444 1 108 . 1 1 25 25 ALA CB C 13 18.160 . . 1 . . . . 2156 A CB . 17444 1 109 . 1 1 25 25 ALA N N 15 121.770 . . 1 . . . . 2156 A N . 17444 1 110 . 1 1 26 26 ILE H H 1 8.265 . . 1 . . . . 2157 I HN . 17444 1 111 . 1 1 26 26 ILE CA C 13 64.900 . . 1 . . . . 2157 I CA . 17444 1 112 . 1 1 26 26 ILE N N 15 118.240 . . 1 . . . . 2157 I N . 17444 1 113 . 1 1 27 27 LEU CA C 13 57.410 . . 1 . . . . 2158 L CA . 17444 1 114 . 1 1 27 27 LEU CB C 13 42.060 . . 1 . . . . 2158 L CB . 17444 1 115 . 1 1 28 28 TYR H H 1 8.455 . . 1 . . . . 2159 Y HN . 17444 1 116 . 1 1 28 28 TYR CA C 13 61.650 . . 1 . . . . 2159 Y CA . 17444 1 117 . 1 1 28 28 TYR CB C 13 38.770 . . 1 . . . . 2159 Y CB . 17444 1 118 . 1 1 28 28 TYR N N 15 118.710 . . 1 . . . . 2159 Y N . 17444 1 119 . 1 1 29 29 THR H H 1 7.705 . . 1 . . . . 2160 T HN . 17444 1 120 . 1 1 29 29 THR CA C 13 64.560 . . 1 . . . . 2160 T CA . 17444 1 121 . 1 1 29 29 THR N N 15 110.670 . . 1 . . . . 2160 T N . 17444 1 stop_ save_