data_34152 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34152 _Entry.Title ; Solution NMR structure of DREB2A(255-272) bound to RCD1-RST ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-23 _Entry.Accession_date 2017-06-23 _Entry.Last_release_date 2017-06-27 _Entry.Original_release_date 2017-06-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 K. Bugge K. . . . 34152 2 L. Staby L. . . . 34152 3 K. Skriver K. . . . 34152 4 B. Kragelund B. B. . . 34152 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IDP . 34152 TRANSCRIPTION . 34152 'folding upon binding' . 34152 'plant protein' . 34152 'transcription factor' . 34152 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34152 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 34152 '15N chemical shifts' 15 34152 '1H chemical shifts' 95 34152 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-04-13 . original BMRB . 34152 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OAP 'BMRB Entry Tracking System' 34152 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34152 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The alpha-alpha-hub domains: PAH, TAFH, NCBD and RST: A novel hub-family in transcriptional networks ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 K. Bugge K. . . . 34152 1 2 L. Staby L. . . . 34152 1 3 K. Kemplen K. R. . . 34152 1 4 S. Bendsen S. K. . . 34152 1 5 M. Jensen M. K. . . 34152 1 6 J. Olsen J. G. . . 34152 1 7 K. Skriver K. . . . 34152 1 8 B. Kragelund B. B. . . 34152 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34152 _Assembly.ID 1 _Assembly.Name 'Bound DREB2A(255-272)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 entity_1 1 $entity_1 A A yes . . . . . . 34152 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34152 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DREB2A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSDMFDVDELLRDLNGDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2057.134 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residues 255-272' _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 1 255 SER . 34152 1 2 256 SER . 34152 1 3 257 ASP . 34152 1 4 258 MET . 34152 1 5 259 PHE . 34152 1 6 260 ASP . 34152 1 7 261 VAL . 34152 1 8 262 ASP . 34152 1 9 263 GLU . 34152 1 10 264 LEU . 34152 1 11 265 LEU . 34152 1 12 266 ARG . 34152 1 13 267 ASP . 34152 1 14 268 LEU . 34152 1 15 269 ASN . 34152 1 16 270 GLY . 34152 1 17 271 ASP . 34152 1 18 272 ASP . 34152 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 . SER 1 1 34152 1 . SER 2 2 34152 1 . ASP 3 3 34152 1 . MET 4 4 34152 1 . PHE 5 5 34152 1 . ASP 6 6 34152 1 . VAL 7 7 34152 1 . ASP 8 8 34152 1 . GLU 9 9 34152 1 . LEU 10 10 34152 1 . LEU 11 11 34152 1 . ARG 12 12 34152 1 . ASP 13 13 34152 1 . LEU 14 14 34152 1 . ASN 15 15 34152 1 . GLY 16 16 34152 1 . ASP 17 17 34152 1 . ASP 18 18 34152 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 34152 _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 $entity_1 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . AXX17_At5g04900 . 34152 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 34152 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34152 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34152 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '240 uM [U-13C; U-15N] DREB2A, 240 uM RCD1-RST, 0.2 mg/mL sodium azide, 0.7 mM DSS, 90% H2O/10% D2O' _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 DREB2A '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 240 . . uM . . . . 34152 1 2 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 34152 1 3 RCD1-RST 'natural abundance' . . . . . . 240 . . uM . . . . 34152 1 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mg/mL . . . . 34152 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34152 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34152 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 uM [U-15N] DREB2A, 200 uM RCD1-RST, 0.2 mg/mL sodium azide, 0.7 mM DSS, 90% H2O/10% D2O' _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 DREB2A [U-15N] 1 $assembly 1 $entity_1 . . 200 . . uM . . . . 34152 2 2 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 34152 2 3 RCD1-RST 'natural abundance' . . . . . . 200 . . uM . . . . 34152 2 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mg/mL . . . . 34152 2 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34152 2 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 34152 _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' 100 . mM 34152 1 pH 7.0 . pH 34152 1 pressure 1 . atm 34152 1 temperature 298 . K 34152 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34152 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34152 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34152 1 'data analysis' 34152 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34152 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34152 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34152 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34152 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34152 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34152 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34152 _Software.ID 4 _Software.Type . _Software.Name ProcheckNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 34152 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 34152 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34152 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34152 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34152 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34152 _Software.ID 6 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34152 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34152 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 34152 _Software.ID 7 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34152 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34152 7 stop_ save_ save_software_8 _Software.Sf_category software _Software.Sf_framecode software_8 _Software.Entry_ID 34152 _Software.ID 8 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34152 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34152 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34152 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34152 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34152 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 34152 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 34152 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 800 . . . 34152 1 2 NMR_spectrometer_2 Bruker Avance . 750 . . . 34152 1 3 NMR_spectrometer_3 Bruker Avance . 600 . . . 34152 1 4 NMR_spectrometer_4 Varian INOVA . 750 . . . 34152 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 34152 _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 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 34152 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34152 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34152 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34152 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34152 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34152 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34152 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 34152 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34152 1 10 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34152 1 11 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34152 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34152 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS internal' 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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34152 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34152 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34152 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34152 _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 $chem_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 '3D HNHA' . . . 34152 1 2 '2D 1H-15N HSQC' . . . 34152 1 3 '3D HNCACB' . . . 34152 1 4 '3D CBCA(CO)NH' . . . 34152 1 5 '2D 1H-15N HSQC' . . . 34152 1 6 '3D 1H-13C NOESY aliphatic' . . . 34152 1 7 '3D 1H-13C NOESY aliphatic' . . . 34152 1 8 '3D 1H-15N NOESY' . . . 34152 1 9 '3D 1H-13C NOESY aromatic' . . . 34152 1 10 '3D HNCO' . . . 34152 1 11 '3D HN(CA)CO' . . . 34152 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.Ambiguity_set_ID _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 SER HA H 1 4.493 . . . . . . . A 255 SER HA . 34152 1 2 . 1 1 1 1 SER HB2 H 1 3.885 . . . . . . . A 255 SER HB2 . 34152 1 3 . 1 1 1 1 SER HB3 H 1 3.939 . . . . . . . A 255 SER HB3 . 34152 1 4 . 1 1 1 1 SER CA C 13 59.623 . . . . . . . A 255 SER CA . 34152 1 5 . 1 1 1 1 SER CB C 13 64.261 . . . . . . . A 255 SER CB . 34152 1 6 . 1 1 2 2 SER H H 1 8.716 . . . . . . . A 256 SER H . 34152 1 7 . 1 1 2 2 SER HA H 1 4.566 . . . . . . . A 256 SER HA . 34152 1 8 . 1 1 2 2 SER HB2 H 1 3.959 . . . . . . . A 256 SER HB2 . 34152 1 9 . 1 1 2 2 SER CA C 13 59.984 . . . . . . . A 256 SER CA . 34152 1 10 . 1 1 2 2 SER CB C 13 64.243 . . . . . . . A 256 SER CB . 34152 1 11 . 1 1 2 2 SER N N 15 116.799 . . . . . . . A 256 SER N . 34152 1 12 . 1 1 3 3 ASP H H 1 8.363 . . . . . . . A 257 ASP H . 34152 1 13 . 1 1 3 3 ASP HA H 1 5.122 . . . . . . . A 257 ASP HA . 34152 1 14 . 1 1 3 3 ASP HB2 H 1 2.961 . . . . . . . A 257 ASP HB2 . 34152 1 15 . 1 1 3 3 ASP HB3 H 1 2.844 . . . . . . . A 257 ASP HB3 . 34152 1 16 . 1 1 3 3 ASP CA C 13 55.054 . . . . . . . A 257 ASP CA . 34152 1 17 . 1 1 3 3 ASP CB C 13 41.915 . . . . . . . A 257 ASP CB . 34152 1 18 . 1 1 3 3 ASP N N 15 118.764 . . . . . . . A 257 ASP N . 34152 1 19 . 1 1 4 4 MET H H 1 7.975 . . . . . . . A 258 MET H . 34152 1 20 . 1 1 4 4 MET HA H 1 5.211 . . . . . . . A 258 MET HA . 34152 1 21 . 1 1 4 4 MET HB2 H 1 2.048 . . . . . . . A 258 MET HB2 . 34152 1 22 . 1 1 4 4 MET HB3 H 1 1.895 . . . . . . . A 258 MET HB3 . 34152 1 23 . 1 1 4 4 MET HG2 H 1 2.549 . . . . . . . A 258 MET HG2 . 34152 1 24 . 1 1 4 4 MET HG3 H 1 2.343 . . . . . . . A 258 MET HG3 . 34152 1 25 . 1 1 4 4 MET HE1 H 1 1.871 . . . . . . . A 258 MET HE1 . 34152 1 26 . 1 1 4 4 MET HE2 H 1 1.871 . . . . . . . A 258 MET HE2 . 34152 1 27 . 1 1 4 4 MET HE3 H 1 1.871 . . . . . . . A 258 MET HE3 . 34152 1 28 . 1 1 4 4 MET CA C 13 54.371 . . . . . . . A 258 MET CA . 34152 1 29 . 1 1 4 4 MET CB C 13 37.196 . . . . . . . A 258 MET CB . 34152 1 30 . 1 1 4 4 MET CG C 13 32.545 . . . . . . . A 258 MET CG . 34152 1 31 . 1 1 4 4 MET CE C 13 17.897 . . . . . . . A 258 MET CE . 34152 1 32 . 1 1 4 4 MET N N 15 117.996 . . . . . . . A 258 MET N . 34152 1 33 . 1 1 5 5 PHE HD1 H 1 6.155 . . . . . . . A 259 PHE HD1 . 34152 1 34 . 1 1 5 5 PHE HD2 H 1 6.155 . . . . . . . A 259 PHE HD2 . 34152 1 35 . 1 1 5 5 PHE HZ H 1 6.692 . . . . . . . A 259 PHE HZ . 34152 1 36 . 1 1 5 5 PHE CD1 C 13 131.828 . . . . . . . A 259 PHE CD1 . 34152 1 37 . 1 1 5 5 PHE CD2 C 13 131.828 . . . . . . . A 259 PHE CD2 . 34152 1 38 . 1 1 5 5 PHE CZ C 13 128.798 . . . . . . . A 259 PHE CZ . 34152 1 39 . 1 1 7 7 VAL HA H 1 3.551 . . . . . . . A 261 VAL HA . 34152 1 40 . 1 1 7 7 VAL HB H 1 1.797 . . . . . . . A 261 VAL HB . 34152 1 41 . 1 1 7 7 VAL HG11 H 1 0.829 . . . . . . . A 261 VAL HG11 . 34152 1 42 . 1 1 7 7 VAL HG12 H 1 0.829 . . . . . . . A 261 VAL HG12 . 34152 1 43 . 1 1 7 7 VAL HG13 H 1 0.829 . . . . . . . A 261 VAL HG13 . 34152 1 44 . 1 1 7 7 VAL HG21 H 1 0.799 . . . . . . . A 261 VAL HG21 . 34152 1 45 . 1 1 7 7 VAL HG22 H 1 0.799 . . . . . . . A 261 VAL HG22 . 34152 1 46 . 1 1 7 7 VAL HG23 H 1 0.799 . . . . . . . A 261 VAL HG23 . 34152 1 47 . 1 1 7 7 VAL CA C 13 66.476 . . . . . . . A 261 VAL CA . 34152 1 48 . 1 1 7 7 VAL CB C 13 32.758 . . . . . . . A 261 VAL CB . 34152 1 49 . 1 1 7 7 VAL CG1 C 13 22.184 . . . . . . . A 261 VAL CG1 . 34152 1 50 . 1 1 7 7 VAL CG2 C 13 23.597 . . . . . . . A 261 VAL CG2 . 34152 1 51 . 1 1 8 8 ASP H H 1 7.960 . . . . . . . A 262 ASP H . 34152 1 52 . 1 1 8 8 ASP HA H 1 4.303 . . . . . . . A 262 ASP HA . 34152 1 53 . 1 1 8 8 ASP HB2 H 1 2.733 . . . . . . . A 262 ASP HB2 . 34152 1 54 . 1 1 8 8 ASP HB3 H 1 2.530 . . . . . . . A 262 ASP HB3 . 34152 1 55 . 1 1 8 8 ASP CA C 13 57.923 . . . . . . . A 262 ASP CA . 34152 1 56 . 1 1 8 8 ASP CB C 13 40.614 . . . . . . . A 262 ASP CB . 34152 1 57 . 1 1 8 8 ASP N N 15 119.974 . . . . . . . A 262 ASP N . 34152 1 58 . 1 1 9 9 GLU H H 1 7.867 . . . . . . . A 263 GLU H . 34152 1 59 . 1 1 9 9 GLU HA H 1 3.813 . . . . . . . A 263 GLU HA . 34152 1 60 . 1 1 9 9 GLU HB2 H 1 1.872 . . . . . . . A 263 GLU HB2 . 34152 1 61 . 1 1 9 9 GLU HB3 H 1 1.969 . . . . . . . A 263 GLU HB3 . 34152 1 62 . 1 1 9 9 GLU HG2 H 1 2.265 . . . . . . . A 263 GLU HG2 . 34152 1 63 . 1 1 9 9 GLU HG3 H 1 2.171 . . . . . . . A 263 GLU HG3 . 34152 1 64 . 1 1 9 9 GLU CA C 13 59.286 . . . . . . . A 263 GLU CA . 34152 1 65 . 1 1 9 9 GLU CB C 13 30.363 . . . . . . . A 263 GLU CB . 34152 1 66 . 1 1 9 9 GLU CG C 13 36.730 . . . . . . . A 263 GLU CG . 34152 1 67 . 1 1 9 9 GLU N N 15 121.495 . . . . . . . A 263 GLU N . 34152 1 68 . 1 1 10 10 LEU H H 1 7.712 . . . . . . . A 264 LEU H . 34152 1 69 . 1 1 10 10 LEU HA H 1 4.218 . . . . . . . A 264 LEU HA . 34152 1 70 . 1 1 10 10 LEU HB2 H 1 1.856 . . . . . . . A 264 LEU HB2 . 34152 1 71 . 1 1 10 10 LEU HB3 H 1 1.685 . . . . . . . A 264 LEU HB3 . 34152 1 72 . 1 1 10 10 LEU HG H 1 1.536 . . . . . . . A 264 LEU HG . 34152 1 73 . 1 1 10 10 LEU HD11 H 1 0.806 . . . . . . . A 264 LEU HD11 . 34152 1 74 . 1 1 10 10 LEU HD12 H 1 0.806 . . . . . . . A 264 LEU HD12 . 34152 1 75 . 1 1 10 10 LEU HD13 H 1 0.806 . . . . . . . A 264 LEU HD13 . 34152 1 76 . 1 1 10 10 LEU CA C 13 58.514 . . . . . . . A 264 LEU CA . 34152 1 77 . 1 1 10 10 LEU CB C 13 41.735 . . . . . . . A 264 LEU CB . 34152 1 78 . 1 1 10 10 LEU CG C 13 28.384 . . . . . . . A 264 LEU CG . 34152 1 79 . 1 1 10 10 LEU CD1 C 13 24.749 . . . . . . . A 264 LEU CD1 . 34152 1 80 . 1 1 10 10 LEU N N 15 120.055 . . . . . . . A 264 LEU N . 34152 1 81 . 1 1 11 11 LEU H H 1 8.354 . . . . . . . A 265 LEU H . 34152 1 82 . 1 1 11 11 LEU HA H 1 3.906 . . . . . . . A 265 LEU HA . 34152 1 83 . 1 1 11 11 LEU HB2 H 1 1.860 . . . . . . . A 265 LEU HB2 . 34152 1 84 . 1 1 11 11 LEU HB3 H 1 1.470 . . . . . . . A 265 LEU HB3 . 34152 1 85 . 1 1 11 11 LEU HG H 1 1.791 . . . . . . . A 265 LEU HG . 34152 1 86 . 1 1 11 11 LEU HD11 H 1 0.840 . . . . . . . A 265 LEU HD11 . 34152 1 87 . 1 1 11 11 LEU HD12 H 1 0.840 . . . . . . . A 265 LEU HD12 . 34152 1 88 . 1 1 11 11 LEU HD13 H 1 0.840 . . . . . . . A 265 LEU HD13 . 34152 1 89 . 1 1 11 11 LEU CA C 13 58.616 . . . . . . . A 265 LEU CA . 34152 1 90 . 1 1 11 11 LEU CB C 13 41.780 . . . . . . . A 265 LEU CB . 34152 1 91 . 1 1 11 11 LEU CG C 13 27.552 . . . . . . . A 265 LEU CG . 34152 1 92 . 1 1 11 11 LEU CD1 C 13 23.776 . . . . . . . A 265 LEU CD1 . 34152 1 93 . 1 1 11 11 LEU CD2 C 13 25.997 . . . . . . . A 265 LEU CD2 . 34152 1 94 . 1 1 11 11 LEU N N 15 117.255 . . . . . . . A 265 LEU N . 34152 1 95 . 1 1 12 12 ARG H H 1 7.802 . . . . . . . A 266 ARG H . 34152 1 96 . 1 1 12 12 ARG HA H 1 4.040 . . . . . . . A 266 ARG HA . 34152 1 97 . 1 1 12 12 ARG HB2 H 1 1.947 . . . . . . . A 266 ARG HB2 . 34152 1 98 . 1 1 12 12 ARG HB3 H 1 1.926 . . . . . . . A 266 ARG HB3 . 34152 1 99 . 1 1 12 12 ARG HG2 H 1 1.550 . . . . . . . A 266 ARG HG2 . 34152 1 100 . 1 1 12 12 ARG HG3 H 1 1.830 . . . . . . . A 266 ARG HG3 . 34152 1 101 . 1 1 12 12 ARG HD2 H 1 3.192 . . . . . . . A 266 ARG HD2 . 34152 1 102 . 1 1 12 12 ARG HD3 H 1 3.201 . . . . . . . A 266 ARG HD3 . 34152 1 103 . 1 1 12 12 ARG CA C 13 60.060 . . . . . . . A 266 ARG CA . 34152 1 104 . 1 1 12 12 ARG CB C 13 30.386 . . . . . . . A 266 ARG CB . 34152 1 105 . 1 1 12 12 ARG CG C 13 28.302 . . . . . . . A 266 ARG CG . 34152 1 106 . 1 1 12 12 ARG CD C 13 44.120 . . . . . . . A 266 ARG CD . 34152 1 107 . 1 1 12 12 ARG N N 15 119.274 . . . . . . . A 266 ARG N . 34152 1 108 . 1 1 13 13 ASP H H 1 7.986 . . . . . . . A 267 ASP H . 34152 1 109 . 1 1 13 13 ASP HA H 1 4.452 . . . . . . . A 267 ASP HA . 34152 1 110 . 1 1 13 13 ASP HB2 H 1 2.969 . . . . . . . A 267 ASP HB2 . 34152 1 111 . 1 1 13 13 ASP HB3 H 1 2.624 . . . . . . . A 267 ASP HB3 . 34152 1 112 . 1 1 13 13 ASP CA C 13 57.072 . . . . . . . A 267 ASP CA . 34152 1 113 . 1 1 13 13 ASP CB C 13 40.697 . . . . . . . A 267 ASP CB . 34152 1 114 . 1 1 13 13 ASP N N 15 121.015 . . . . . . . A 267 ASP N . 34152 1 115 . 1 1 14 14 LEU H H 1 7.915 . . . . . . . A 268 LEU H . 34152 1 116 . 1 1 14 14 LEU HA H 1 4.067 . . . . . . . A 268 LEU HA . 34152 1 117 . 1 1 14 14 LEU HB2 H 1 1.383 . . . . . . . A 268 LEU HB2 . 34152 1 118 . 1 1 14 14 LEU HB3 H 1 1.832 . . . . . . . A 268 LEU HB3 . 34152 1 119 . 1 1 14 14 LEU HG H 1 1.967 . . . . . . . A 268 LEU HG . 34152 1 120 . 1 1 14 14 LEU HD11 H 1 0.705 . . . . . . . A 268 LEU HD11 . 34152 1 121 . 1 1 14 14 LEU HD12 H 1 0.705 . . . . . . . A 268 LEU HD12 . 34152 1 122 . 1 1 14 14 LEU HD13 H 1 0.705 . . . . . . . A 268 LEU HD13 . 34152 1 123 . 1 1 14 14 LEU HD21 H 1 0.731 . . . . . . . A 268 LEU HD21 . 34152 1 124 . 1 1 14 14 LEU HD22 H 1 0.731 . . . . . . . A 268 LEU HD22 . 34152 1 125 . 1 1 14 14 LEU HD23 H 1 0.731 . . . . . . . A 268 LEU HD23 . 34152 1 126 . 1 1 14 14 LEU CA C 13 56.476 . . . . . . . A 268 LEU CA . 34152 1 127 . 1 1 14 14 LEU CB C 13 41.837 . . . . . . . A 268 LEU CB . 34152 1 128 . 1 1 14 14 LEU CG C 13 26.556 . . . . . . . A 268 LEU CG . 34152 1 129 . 1 1 14 14 LEU CD1 C 13 23.037 . . . . . . . A 268 LEU CD1 . 34152 1 130 . 1 1 14 14 LEU CD2 C 13 26.530 . . . . . . . A 268 LEU CD2 . 34152 1 131 . 1 1 14 14 LEU N N 15 117.903 . . . . . . . A 268 LEU N . 34152 1 132 . 1 1 15 15 ASN H H 1 8.090 . . . . . . . A 269 ASN H . 34152 1 133 . 1 1 15 15 ASN HA H 1 4.735 . . . . . . . A 269 ASN HA . 34152 1 134 . 1 1 15 15 ASN HB2 H 1 2.898 . . . . . . . A 269 ASN HB2 . 34152 1 135 . 1 1 15 15 ASN HB3 H 1 2.850 . . . . . . . A 269 ASN HB3 . 34152 1 136 . 1 1 15 15 ASN HD21 H 1 7.588 . . . . . . . A 269 ASN HD21 . 34152 1 137 . 1 1 15 15 ASN HD22 H 1 6.824 . . . . . . . A 269 ASN HD22 . 34152 1 138 . 1 1 15 15 ASN CA C 13 53.885 . . . . . . . A 269 ASN CA . 34152 1 139 . 1 1 15 15 ASN CB C 13 39.467 . . . . . . . A 269 ASN CB . 34152 1 140 . 1 1 15 15 ASN N N 15 117.582 . . . . . . . A 269 ASN N . 34152 1 141 . 1 1 15 15 ASN ND2 N 15 112.442 . . . . . . . A 269 ASN ND2 . 34152 1 142 . 1 1 16 16 GLY H H 1 8.077 . . . . . . . A 270 GLY H . 34152 1 143 . 1 1 16 16 GLY HA2 H 1 3.996 . . . . . . . A 270 GLY HA2 . 34152 1 144 . 1 1 16 16 GLY CA C 13 46.014 . . . . . . . A 270 GLY CA . 34152 1 145 . 1 1 16 16 GLY N N 15 109.146 . . . . . . . A 270 GLY N . 34152 1 146 . 1 1 17 17 ASP H H 1 8.274 . . . . . . . A 271 ASP H . 34152 1 147 . 1 1 17 17 ASP HA H 1 4.685 . . . . . . . A 271 ASP HA . 34152 1 148 . 1 1 17 17 ASP HB2 H 1 2.533 . . . . . . . A 271 ASP HB2 . 34152 1 149 . 1 1 17 17 ASP HB3 H 1 2.735 . . . . . . . A 271 ASP HB3 . 34152 1 150 . 1 1 17 17 ASP CA C 13 54.706 . . . . . . . A 271 ASP CA . 34152 1 151 . 1 1 17 17 ASP CB C 13 41.660 . . . . . . . A 271 ASP CB . 34152 1 152 . 1 1 17 17 ASP N N 15 120.636 . . . . . . . A 271 ASP N . 34152 1 153 . 1 1 18 18 ASP H H 1 7.993 . . . . . . . A 272 ASP H . 34152 1 154 . 1 1 18 18 ASP HA H 1 4.384 . . . . . . . A 272 ASP HA . 34152 1 155 . 1 1 18 18 ASP HB2 H 1 2.595 . . . . . . . A 272 ASP HB2 . 34152 1 156 . 1 1 18 18 ASP HB3 H 1 2.682 . . . . . . . A 272 ASP HB3 . 34152 1 157 . 1 1 18 18 ASP CA C 13 56.169 . . . . . . . A 272 ASP CA . 34152 1 158 . 1 1 18 18 ASP CB C 13 42.364 . . . . . . . A 272 ASP CB . 34152 1 159 . 1 1 18 18 ASP N N 15 125.624 . . . . . . . A 272 ASP N . 34152 1 stop_ save_