data_27072 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27072 _Entry.Title ; TDP-43 NTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-13 _Entry.Accession_date 2017-04-13 _Entry.Last_release_date 2017-04-13 _Entry.Original_release_date 2017-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Tariq Afroz . . . . 27072 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27072 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 69 27072 '1H chemical shifts' 71 27072 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-08-11 2017-04-13 update BMRB 'update entry citation' 27072 1 . . 2017-05-15 2017-04-13 original author 'original release' 27072 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27072 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-017-00062-0 _Citation.PubMed_ID 28663553 _Citation.Full_citation . _Citation.Title ; Functional and dynamic polymerization of the ALS-linked protein TDP-43 antagonizes its pathologic aggregation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 45 _Citation.Page_last 45 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tariq Afroz T. . . . 27072 1 2 Eva-Maria Hock E. M. . . 27072 1 3 Patrick Ernst P. . . . 27072 1 4 Chiara Foglieni C. . . . 27072 1 5 Melanie Jambeau M. . . . 27072 1 6 Larissa Gilhespy . . . . 27072 1 7 Florent Laferriere F. . . . 27072 1 8 Zuzanna Maniecka Z. . . . 27072 1 9 Andreas Pluckthun A. . . . 27072 1 10 Peer Mittl P. . . . 27072 1 11 Paolo Paganetti P. . . . 27072 1 12 Frederic Allain . . . . 27072 1 13 Magdalini Polymenidou M. . . . 27072 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27072 _Assembly.ID 1 _Assembly.Name 'TDP-43 NTD' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 'TDP-43 NTD' 1 $TDP-43_NTD A . yes native no no . . . 27072 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 yes PDB 5MDI . . . . . . 27072 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TDP-43_NTD _Entity.Sf_category entity _Entity.Sf_framecode TDP-43_NTD _Entity.Entry_ID 27072 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TDP-43_NTD _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 ; MGSSHHHHHHSSGLVPRGSH MASSEYIRVTEDENDEPIEI PSEDDGTVLLSTVTAQFPGA CGLRYRNPVSQCMRGVRLVE GILHAPDAGWGNLVYVVNYP KD ; _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 102 _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 . 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 -21 MET . 27072 1 2 -20 GLY . 27072 1 3 -19 SER . 27072 1 4 -18 SER . 27072 1 5 -17 HIS . 27072 1 6 -16 HIS . 27072 1 7 -15 HIS . 27072 1 8 -14 HIS . 27072 1 9 -13 HIS . 27072 1 10 -12 HIS . 27072 1 11 -11 SER . 27072 1 12 -10 SER . 27072 1 13 -9 GLY . 27072 1 14 -8 LEU . 27072 1 15 -7 VAL . 27072 1 16 -6 PRO . 27072 1 17 -5 ARG . 27072 1 18 -4 GLY . 27072 1 19 -3 SER . 27072 1 20 -2 HIS . 27072 1 21 -1 MET . 27072 1 22 0 ALA . 27072 1 23 1 SER . 27072 1 24 2 SER . 27072 1 25 3 GLU . 27072 1 26 4 TYR . 27072 1 27 5 ILE . 27072 1 28 6 ARG . 27072 1 29 7 VAL . 27072 1 30 8 THR . 27072 1 31 9 GLU . 27072 1 32 10 ASP . 27072 1 33 11 GLU . 27072 1 34 12 ASN . 27072 1 35 13 ASP . 27072 1 36 14 GLU . 27072 1 37 15 PRO . 27072 1 38 16 ILE . 27072 1 39 17 GLU . 27072 1 40 18 ILE . 27072 1 41 19 PRO . 27072 1 42 20 SER . 27072 1 43 21 GLU . 27072 1 44 22 ASP . 27072 1 45 23 ASP . 27072 1 46 24 GLY . 27072 1 47 25 THR . 27072 1 48 26 VAL . 27072 1 49 27 LEU . 27072 1 50 28 LEU . 27072 1 51 29 SER . 27072 1 52 30 THR . 27072 1 53 31 VAL . 27072 1 54 32 THR . 27072 1 55 33 ALA . 27072 1 56 34 GLN . 27072 1 57 35 PHE . 27072 1 58 36 PRO . 27072 1 59 37 GLY . 27072 1 60 38 ALA . 27072 1 61 39 CYS . 27072 1 62 40 GLY . 27072 1 63 41 LEU . 27072 1 64 42 ARG . 27072 1 65 43 TYR . 27072 1 66 44 ARG . 27072 1 67 45 ASN . 27072 1 68 46 PRO . 27072 1 69 47 VAL . 27072 1 70 48 SER . 27072 1 71 49 GLN . 27072 1 72 50 CYS . 27072 1 73 51 MET . 27072 1 74 52 ARG . 27072 1 75 53 GLY . 27072 1 76 54 VAL . 27072 1 77 55 ARG . 27072 1 78 56 LEU . 27072 1 79 57 VAL . 27072 1 80 58 GLU . 27072 1 81 59 GLY . 27072 1 82 60 ILE . 27072 1 83 61 LEU . 27072 1 84 62 HIS . 27072 1 85 63 ALA . 27072 1 86 64 PRO . 27072 1 87 65 ASP . 27072 1 88 66 ALA . 27072 1 89 67 GLY . 27072 1 90 68 TRP . 27072 1 91 69 GLY . 27072 1 92 70 ASN . 27072 1 93 71 LEU . 27072 1 94 72 VAL . 27072 1 95 73 TYR . 27072 1 96 74 VAL . 27072 1 97 75 VAL . 27072 1 98 76 ASN . 27072 1 99 77 TYR . 27072 1 100 78 PRO . 27072 1 101 79 LYS . 27072 1 102 80 ASP . 27072 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 . MET 1 1 27072 1 . GLY 2 2 27072 1 . SER 3 3 27072 1 . SER 4 4 27072 1 . HIS 5 5 27072 1 . HIS 6 6 27072 1 . HIS 7 7 27072 1 . HIS 8 8 27072 1 . HIS 9 9 27072 1 . HIS 10 10 27072 1 . SER 11 11 27072 1 . SER 12 12 27072 1 . GLY 13 13 27072 1 . LEU 14 14 27072 1 . VAL 15 15 27072 1 . PRO 16 16 27072 1 . ARG 17 17 27072 1 . GLY 18 18 27072 1 . SER 19 19 27072 1 . HIS 20 20 27072 1 . MET 21 21 27072 1 . ALA 22 22 27072 1 . SER 23 23 27072 1 . SER 24 24 27072 1 . GLU 25 25 27072 1 . TYR 26 26 27072 1 . ILE 27 27 27072 1 . ARG 28 28 27072 1 . VAL 29 29 27072 1 . THR 30 30 27072 1 . GLU 31 31 27072 1 . ASP 32 32 27072 1 . GLU 33 33 27072 1 . ASN 34 34 27072 1 . ASP 35 35 27072 1 . GLU 36 36 27072 1 . PRO 37 37 27072 1 . ILE 38 38 27072 1 . GLU 39 39 27072 1 . ILE 40 40 27072 1 . PRO 41 41 27072 1 . SER 42 42 27072 1 . GLU 43 43 27072 1 . ASP 44 44 27072 1 . ASP 45 45 27072 1 . GLY 46 46 27072 1 . THR 47 47 27072 1 . VAL 48 48 27072 1 . LEU 49 49 27072 1 . LEU 50 50 27072 1 . SER 51 51 27072 1 . THR 52 52 27072 1 . VAL 53 53 27072 1 . THR 54 54 27072 1 . ALA 55 55 27072 1 . GLN 56 56 27072 1 . PHE 57 57 27072 1 . PRO 58 58 27072 1 . GLY 59 59 27072 1 . ALA 60 60 27072 1 . CYS 61 61 27072 1 . GLY 62 62 27072 1 . LEU 63 63 27072 1 . ARG 64 64 27072 1 . TYR 65 65 27072 1 . ARG 66 66 27072 1 . ASN 67 67 27072 1 . PRO 68 68 27072 1 . VAL 69 69 27072 1 . SER 70 70 27072 1 . GLN 71 71 27072 1 . CYS 72 72 27072 1 . MET 73 73 27072 1 . ARG 74 74 27072 1 . GLY 75 75 27072 1 . VAL 76 76 27072 1 . ARG 77 77 27072 1 . LEU 78 78 27072 1 . VAL 79 79 27072 1 . GLU 80 80 27072 1 . GLY 81 81 27072 1 . ILE 82 82 27072 1 . LEU 83 83 27072 1 . HIS 84 84 27072 1 . ALA 85 85 27072 1 . PRO 86 86 27072 1 . ASP 87 87 27072 1 . ALA 88 88 27072 1 . GLY 89 89 27072 1 . TRP 90 90 27072 1 . GLY 91 91 27072 1 . ASN 92 92 27072 1 . LEU 93 93 27072 1 . VAL 94 94 27072 1 . TYR 95 95 27072 1 . VAL 96 96 27072 1 . VAL 97 97 27072 1 . ASN 98 98 27072 1 . TYR 99 99 27072 1 . PRO 100 100 27072 1 . LYS 101 101 27072 1 . ASP 102 102 27072 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 27072 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TDP-43_NTD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27072 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 27072 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TDP-43_NTD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28A(1) . . . 27072 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27072 _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 'TDP-43 NTD' '[U-100% 15N]' . . 1 $TDP-43_NTD . . 600 . . uM . . . . 27072 1 2 'TDP-43 NTD' '[U-100% 13C; U-100% 15N]' . . 1 $TDP-43_NTD . . 600 . . uM . . . . 27072 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 27072 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 27072 1 pressure 1 . atm 27072 1 temperature 273 . K 27072 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27072 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27072 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27072 1 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 27072 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27072 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27072 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27072 _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 . 900 . . . 27072 1 2 spectrometer_2 Bruker Avance . 700 . . . 27072 1 3 spectrometer_3 Bruker Avance . 500 . . . 27072 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 27072 _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 . . . . . . . . . . . . . . . . . . . . . 27072 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 1 10 '2D 1H-15N HSQC d20' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27072 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 27072 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal indirect 1.000000000 . . . . . 27072 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 27072 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 27072 _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' . . . 27072 1 2 '2D 1H-13C HSQC' . . . 27072 1 5 '3D HNCA' . . . 27072 1 6 '3D HN(CO)CA' . . . 27072 1 7 '3D 1H-15N NOESY' . . . 27072 1 8 '3D 1H-13C NOESY aliphatic' . . . 27072 1 9 '3D 1H-13C NOESY aromatic' . . . 27072 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 22 22 ALA H H 1 8.288 . . . . . . . 0 A HN . 27072 1 2 . 1 1 22 22 ALA N N 15 125.197 . . . . . . . 0 A N . 27072 1 3 . 1 1 23 23 SER H H 1 8.254 . . . . . . . 1 S HN . 27072 1 4 . 1 1 23 23 SER N N 15 114.995 . . . . . . . 1 S N . 27072 1 5 . 1 1 24 24 SER H H 1 8.338 . . . . . . . 2 S HN . 27072 1 6 . 1 1 24 24 SER N N 15 117.674 . . . . . . . 2 S N . 27072 1 7 . 1 1 25 25 GLU H H 1 8.433 . . . . . . . 3 E HN . 27072 1 8 . 1 1 25 25 GLU N N 15 122.592 . . . . . . . 3 E N . 27072 1 9 . 1 1 26 26 TYR H H 1 8.133 . . . . . . . 4 Y HN . 27072 1 10 . 1 1 26 26 TYR N N 15 119.099 . . . . . . . 4 Y N . 27072 1 11 . 1 1 27 27 ILE H H 1 8.925 . . . . . . . 5 I HN . 27072 1 12 . 1 1 27 27 ILE N N 15 116.275 . . . . . . . 5 I N . 27072 1 13 . 1 1 28 28 ARG H H 1 8.744 . . . . . . . 6 R HN . 27072 1 14 . 1 1 28 28 ARG N N 15 123.877 . . . . . . . 6 R N . 27072 1 15 . 1 1 29 29 VAL H H 1 9.019 . . . . . . . 7 V HN . 27072 1 16 . 1 1 29 29 VAL N N 15 122.858 . . . . . . . 7 V N . 27072 1 17 . 1 1 30 30 THR H H 1 8.773 . . . . . . . 8 T HN . 27072 1 18 . 1 1 30 30 THR N N 15 118.505 . . . . . . . 8 T N . 27072 1 19 . 1 1 31 31 GLU H H 1 8.700 . . . . . . . 9 E HN . 27072 1 20 . 1 1 31 31 GLU N N 15 121.644 . . . . . . . 9 E N . 27072 1 21 . 1 1 32 32 ASP H H 1 8.007 . . . . . . . 10 D HN . 27072 1 22 . 1 1 32 32 ASP N N 15 119.444 . . . . . . . 10 D N . 27072 1 23 . 1 1 33 33 GLU H H 1 9.193 . . . . . . . 11 E HN . 27072 1 24 . 1 1 33 33 GLU N N 15 126.040 . . . . . . . 11 E N . 27072 1 25 . 1 1 34 34 ASN H H 1 9.081 . . . . . . . 12 N HN . 27072 1 26 . 1 1 34 34 ASN HD21 H 1 7.940 . . . . . . . 12 N HD21 . 27072 1 27 . 1 1 34 34 ASN HD22 H 1 6.941 . . . . . . . 12 N HD22 . 27072 1 28 . 1 1 34 34 ASN N N 15 116.945 . . . . . . . 12 N N . 27072 1 29 . 1 1 34 34 ASN ND2 N 15 114.998 . . . . . . . 12 N ND2 . 27072 1 30 . 1 1 35 35 ASP H H 1 8.097 . . . . . . . 13 D HN . 27072 1 31 . 1 1 35 35 ASP N N 15 121.428 . . . . . . . 13 D N . 27072 1 32 . 1 1 36 36 GLU H H 1 8.598 . . . . . . . 14 E HN . 27072 1 33 . 1 1 36 36 GLU N N 15 123.037 . . . . . . . 14 E N . 27072 1 34 . 1 1 38 38 ILE H H 1 9.239 . . . . . . . 16 I HN . 27072 1 35 . 1 1 38 38 ILE N N 15 119.116 . . . . . . . 16 I N . 27072 1 36 . 1 1 40 40 ILE H H 1 9.494 . . . . . . . 18 I HN . 27072 1 37 . 1 1 40 40 ILE N N 15 126.297 . . . . . . . 18 I N . 27072 1 38 . 1 1 42 42 SER H H 1 7.910 . . . . . . . 20 S HN . 27072 1 39 . 1 1 42 42 SER N N 15 114.758 . . . . . . . 20 S N . 27072 1 40 . 1 1 43 43 GLU H H 1 9.327 . . . . . . . 21 E HN . 27072 1 41 . 1 1 43 43 GLU N N 15 118.095 . . . . . . . 21 E N . 27072 1 42 . 1 1 44 44 ASP H H 1 9.028 . . . . . . . 22 D HN . 27072 1 43 . 1 1 44 44 ASP N N 15 122.267 . . . . . . . 22 D N . 27072 1 44 . 1 1 45 45 ASP H H 1 7.654 . . . . . . . 23 D HN . 27072 1 45 . 1 1 45 45 ASP N N 15 115.655 . . . . . . . 23 D N . 27072 1 46 . 1 1 46 46 GLY H H 1 8.229 . . . . . . . 24 G HN . 27072 1 47 . 1 1 46 46 GLY N N 15 107.744 . . . . . . . 24 G N . 27072 1 48 . 1 1 47 47 THR H H 1 7.924 . . . . . . . 25 T HN . 27072 1 49 . 1 1 47 47 THR N N 15 113.319 . . . . . . . 25 T N . 27072 1 50 . 1 1 48 48 VAL H H 1 8.630 . . . . . . . 26 V HN . 27072 1 51 . 1 1 48 48 VAL N N 15 117.597 . . . . . . . 26 V N . 27072 1 52 . 1 1 49 49 LEU H H 1 8.594 . . . . . . . 27 L HN . 27072 1 53 . 1 1 49 49 LEU N N 15 125.964 . . . . . . . 27 L N . 27072 1 54 . 1 1 50 50 LEU H H 1 8.802 . . . . . . . 28 L HN . 27072 1 55 . 1 1 50 50 LEU N N 15 125.660 . . . . . . . 28 L N . 27072 1 56 . 1 1 51 51 SER H H 1 8.840 . . . . . . . 29 S HN . 27072 1 57 . 1 1 51 51 SER N N 15 112.772 . . . . . . . 29 S N . 27072 1 58 . 1 1 52 52 THR H H 1 7.519 . . . . . . . 30 T HN . 27072 1 59 . 1 1 52 52 THR N N 15 121.080 . . . . . . . 30 T N . 27072 1 60 . 1 1 53 53 VAL H H 1 7.472 . . . . . . . 31 V HN . 27072 1 61 . 1 1 53 53 VAL N N 15 121.392 . . . . . . . 31 V N . 27072 1 62 . 1 1 54 54 THR H H 1 9.480 . . . . . . . 32 T HN . 27072 1 63 . 1 1 54 54 THR N N 15 112.880 . . . . . . . 32 T N . 27072 1 64 . 1 1 55 55 ALA H H 1 7.296 . . . . . . . 33 A HN . 27072 1 65 . 1 1 55 55 ALA N N 15 122.486 . . . . . . . 33 A N . 27072 1 66 . 1 1 56 56 GLN H H 1 7.017 . . . . . . . 34 Q HN . 27072 1 67 . 1 1 56 56 GLN HE22 H 1 6.662 . . . . . . . 34 Q HE22 . 27072 1 68 . 1 1 56 56 GLN N N 15 111.351 . . . . . . . 34 Q N . 27072 1 69 . 1 1 56 56 GLN NE2 N 15 114.217 . . . . . . . 34 Q NE2 . 27072 1 70 . 1 1 57 57 PHE H H 1 8.317 . . . . . . . 35 F HN . 27072 1 71 . 1 1 57 57 PHE N N 15 117.549 . . . . . . . 35 F N . 27072 1 72 . 1 1 59 59 GLY H H 1 8.751 . . . . . . . 37 G HN . 27072 1 73 . 1 1 59 59 GLY N N 15 111.187 . . . . . . . 37 G N . 27072 1 74 . 1 1 60 60 ALA H H 1 8.146 . . . . . . . 38 A HN . 27072 1 75 . 1 1 60 60 ALA N N 15 122.656 . . . . . . . 38 A N . 27072 1 76 . 1 1 61 61 CYS H H 1 9.028 . . . . . . . 39 C HN . 27072 1 77 . 1 1 61 61 CYS N N 15 112.966 . . . . . . . 39 C N . 27072 1 78 . 1 1 62 62 GLY H H 1 7.396 . . . . . . . 40 G HN . 27072 1 79 . 1 1 62 62 GLY N N 15 105.604 . . . . . . . 40 G N . 27072 1 80 . 1 1 63 63 LEU H H 1 8.869 . . . . . . . 41 L HN . 27072 1 81 . 1 1 63 63 LEU N N 15 117.877 . . . . . . . 41 L N . 27072 1 82 . 1 1 64 64 ARG H H 1 9.563 . . . . . . . 42 R HN . 27072 1 83 . 1 1 64 64 ARG N N 15 120.301 . . . . . . . 42 R N . 27072 1 84 . 1 1 65 65 TYR H H 1 9.102 . . . . . . . 43 Y HN . 27072 1 85 . 1 1 65 65 TYR N N 15 116.395 . . . . . . . 43 Y N . 27072 1 86 . 1 1 66 66 ARG H H 1 9.076 . . . . . . . 44 R HN . 27072 1 87 . 1 1 66 66 ARG N N 15 122.013 . . . . . . . 44 R N . 27072 1 88 . 1 1 67 67 ASN H H 1 8.608 . . . . . . . 45 N HN . 27072 1 89 . 1 1 67 67 ASN N N 15 127.800 . . . . . . . 45 N N . 27072 1 90 . 1 1 69 69 VAL H H 1 7.957 . . . . . . . 47 V HN . 27072 1 91 . 1 1 69 69 VAL N N 15 116.646 . . . . . . . 47 V N . 27072 1 92 . 1 1 71 71 GLN H H 1 8.390 . . . . . . . 49 Q HN . 27072 1 93 . 1 1 71 71 GLN N N 15 114.939 . . . . . . . 49 Q N . 27072 1 94 . 1 1 72 72 CYS H H 1 7.807 . . . . . . . 50 C HN . 27072 1 95 . 1 1 72 72 CYS N N 15 117.922 . . . . . . . 50 C N . 27072 1 96 . 1 1 73 73 MET H H 1 9.002 . . . . . . . 51 M HN . 27072 1 97 . 1 1 73 73 MET N N 15 122.228 . . . . . . . 51 M N . 27072 1 98 . 1 1 74 74 ARG H H 1 9.150 . . . . . . . 52 R HN . 27072 1 99 . 1 1 74 74 ARG N N 15 123.316 . . . . . . . 52 R N . 27072 1 100 . 1 1 77 77 ARG H H 1 9.464 . . . . . . . 55 R HN . 27072 1 101 . 1 1 77 77 ARG N N 15 132.091 . . . . . . . 55 R N . 27072 1 102 . 1 1 79 79 VAL H H 1 9.297 . . . . . . . 57 V HN . 27072 1 103 . 1 1 79 79 VAL N N 15 127.482 . . . . . . . 57 V N . 27072 1 104 . 1 1 80 80 GLU H H 1 9.476 . . . . . . . 58 E HN . 27072 1 105 . 1 1 80 80 GLU N N 15 127.524 . . . . . . . 58 E N . 27072 1 106 . 1 1 81 81 GLY H H 1 8.229 . . . . . . . 59 G HN . 27072 1 107 . 1 1 81 81 GLY N N 15 102.627 . . . . . . . 59 G N . 27072 1 108 . 1 1 82 82 ILE H H 1 8.293 . . . . . . . 60 I HN . 27072 1 109 . 1 1 82 82 ILE N N 15 123.978 . . . . . . . 60 I N . 27072 1 110 . 1 1 83 83 LEU H H 1 9.315 . . . . . . . 61 L HN . 27072 1 111 . 1 1 83 83 LEU N N 15 128.497 . . . . . . . 61 L N . 27072 1 112 . 1 1 85 85 ALA H H 1 8.375 . . . . . . . 63 A HN . 27072 1 113 . 1 1 85 85 ALA N N 15 125.399 . . . . . . . 63 A N . 27072 1 114 . 1 1 89 89 GLY H H 1 7.995 . . . . . . . 67 G HN . 27072 1 115 . 1 1 89 89 GLY N N 15 107.905 . . . . . . . 67 G N . 27072 1 116 . 1 1 90 90 TRP H H 1 8.476 . . . . . . . 68 W HN . 27072 1 117 . 1 1 90 90 TRP HE1 H 1 10.158 . . . . . . . 68 W HE1 . 27072 1 118 . 1 1 90 90 TRP N N 15 119.801 . . . . . . . 68 W N . 27072 1 119 . 1 1 90 90 TRP NE1 N 15 127.992 . . . . . . . 68 W NE1 . 27072 1 120 . 1 1 91 91 GLY H H 1 8.575 . . . . . . . 69 G HN . 27072 1 121 . 1 1 91 91 GLY N N 15 103.157 . . . . . . . 69 G N . 27072 1 122 . 1 1 93 93 LEU H H 1 6.970 . . . . . . . 71 L HN . 27072 1 123 . 1 1 93 93 LEU N N 15 118.399 . . . . . . . 71 L N . 27072 1 124 . 1 1 94 94 VAL H H 1 7.806 . . . . . . . 72 V HN . 27072 1 125 . 1 1 94 94 VAL N N 15 118.324 . . . . . . . 72 V N . 27072 1 126 . 1 1 95 95 TYR H H 1 8.942 . . . . . . . 73 Y HN . 27072 1 127 . 1 1 95 95 TYR N N 15 127.294 . . . . . . . 73 Y N . 27072 1 128 . 1 1 96 96 VAL H H 1 9.549 . . . . . . . 74 V HN . 27072 1 129 . 1 1 96 96 VAL N N 15 122.762 . . . . . . . 74 V N . 27072 1 130 . 1 1 97 97 VAL H H 1 7.874 . . . . . . . 75 V HN . 27072 1 131 . 1 1 97 97 VAL N N 15 121.588 . . . . . . . 75 V N . 27072 1 132 . 1 1 98 98 ASN H H 1 7.784 . . . . . . . 76 N HN . 27072 1 133 . 1 1 98 98 ASN HD21 H 1 7.189 . . . . . . . 76 N HD21 . 27072 1 134 . 1 1 98 98 ASN HD22 H 1 6.327 . . . . . . . 76 N HD22 . 27072 1 135 . 1 1 98 98 ASN N N 15 121.063 . . . . . . . 76 N N . 27072 1 136 . 1 1 98 98 ASN ND2 N 15 110.572 . . . . . . . 76 N ND2 . 27072 1 137 . 1 1 101 101 LYS H H 1 8.419 . . . . . . . 79 K HN . 27072 1 138 . 1 1 101 101 LYS N N 15 121.657 . . . . . . . 79 K N . 27072 1 139 . 1 1 102 102 ASP H H 1 7.913 . . . . . . . 80 D HN . 27072 1 140 . 1 1 102 102 ASP N N 15 126.685 . . . . . . . 80 D N . 27072 1 stop_ save_