data_6260 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6260 _Entry.Title ; NMR solution Structure of a Highly Stable de novo Heterodimeric Coiled-Coil ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-07-12 _Entry.Accession_date 2004-07-12 _Entry.Last_release_date 2004-07-26 _Entry.Original_release_date 2004-07-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Chemical shifts for E3/K3 coiled-coil are deposited as a single file, with a non-existent poly-glycine linker connecting the two subunits, as required for calculations using CYANA. Please disregard the Poly-Gly in the reported sequence. ; _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 Darrin Lindhout . A. . 6260 2 Jennifer Litowski . R. . 6260 3 Pascal Mercier . . . 6260 4 Robert Hodges . S. . 6260 5 Brian Sykes . D. . 6260 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6260 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 42 6260 '1H chemical shifts' 240 6260 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 . . 2004-07-26 2004-07-12 original author . 6260 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1U0I 'BMRB Entry Tracking System' 6260 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6260 _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 'NMR solution Structure of a Highly Stable de novo Heterodimeric Coiled-Coil' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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.Entry_ID _Citation_author.Citation_ID 1 Darrin Lindhout . A. . 6260 1 2 Jennifer Litowski . R. . 6260 1 3 Pascal Mercier . . . 6260 1 4 Robert Hodges . S. . 6260 1 5 Brian Sykes . D. . 6260 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IAAL-E3/K3 6260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_EK_coiled-coil _Assembly.Sf_category assembly _Assembly.Sf_framecode system_EK_coiled-coil _Assembly.Entry_ID 6260 _Assembly.ID 1 _Assembly.Name 'IAAL-E3/K3 heterodimer' _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 ; During CYANA structural calculations, a poly-gly linker was introduced. The sequence thus contains a non-existent gly-linker (total residues = 51), when in fact there were two seperate synthetic peptides constructed, each of 21 residues. The poly-gly is a remnant of structure calculations: EIAALEKEIAALEKEIAALEKGGGGGGGGGKIAALKEKIAALKEKIAALKE ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 6260 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IAAL-E3 1 $E3 . . . native . . . . . 6260 1 2 'K3 coiled-coil' 2 $K3 . . . native . . . . . 6260 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'EK coiled-coil' abbreviation 6260 1 'IAAL-E3/K3 heterodimer' system 6260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E3 _Entity.Sf_category entity _Entity.Sf_framecode E3 _Entity.Entry_ID 6260 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IAAL-E3 _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 ; EIAALEKEIAALEKEIAALE K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1U0I . "Iaal-E3K3 HETERODIMER" . . . . . 100.00 21 100.00 100.00 2.90e-01 . . . . 6260 1 2 no PDB 4ETP . "C-terminal Motor And Motor Homology Domain Of Kar3vik1 Fused To A Synthetic Heterodimeric Coiled Coil" . . . . . 100.00 403 100.00 100.00 5.15e-01 . . . . 6260 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID IAAL-E3 abbreviation 6260 1 IAAL-E3 common 6260 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 . GLU . 6260 1 2 . ILE . 6260 1 3 . ALA . 6260 1 4 . ALA . 6260 1 5 . LEU . 6260 1 6 . GLU . 6260 1 7 . LYS . 6260 1 8 . GLU . 6260 1 9 . ILE . 6260 1 10 . ALA . 6260 1 11 . ALA . 6260 1 12 . LEU . 6260 1 13 . GLU . 6260 1 14 . LYS . 6260 1 15 . GLU . 6260 1 16 . ILE . 6260 1 17 . ALA . 6260 1 18 . ALA . 6260 1 19 . LEU . 6260 1 20 . GLU . 6260 1 21 . LYS . 6260 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 . GLU 1 1 6260 1 . ILE 2 2 6260 1 . ALA 3 3 6260 1 . ALA 4 4 6260 1 . LEU 5 5 6260 1 . GLU 6 6 6260 1 . LYS 7 7 6260 1 . GLU 8 8 6260 1 . ILE 9 9 6260 1 . ALA 10 10 6260 1 . ALA 11 11 6260 1 . LEU 12 12 6260 1 . GLU 13 13 6260 1 . LYS 14 14 6260 1 . GLU 15 15 6260 1 . ILE 16 16 6260 1 . ALA 17 17 6260 1 . ALA 18 18 6260 1 . LEU 19 19 6260 1 . GLU 20 20 6260 1 . LYS 21 21 6260 1 stop_ save_ save_K3 _Entity.Sf_category entity _Entity.Sf_framecode K3 _Entity.Entry_ID 6260 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'K3 coiled-coil' _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 ; KIAALKEKIAALKEKIAALK E ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 1U0I . 'Iaal-E3K3 HETERODIMER' . . . . . 100.00 21 100.00 100.00 2.64e+00 . . . . 6260 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'K3 coiled-coil' abbreviation 6260 2 'K3 coiled-coil' common 6260 2 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 . LYS . 6260 2 2 . ILE . 6260 2 3 . ALA . 6260 2 4 . ALA . 6260 2 5 . LEU . 6260 2 6 . LYS . 6260 2 7 . GLU . 6260 2 8 . LYS . 6260 2 9 . ILE . 6260 2 10 . ALA . 6260 2 11 . ALA . 6260 2 12 . LEU . 6260 2 13 . LYS . 6260 2 14 . GLU . 6260 2 15 . LYS . 6260 2 16 . ILE . 6260 2 17 . ALA . 6260 2 18 . ALA . 6260 2 19 . LEU . 6260 2 20 . LYS . 6260 2 21 . GLU . 6260 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 6260 2 . ILE 2 2 6260 2 . ALA 3 3 6260 2 . ALA 4 4 6260 2 . LEU 5 5 6260 2 . LYS 6 6 6260 2 . GLU 7 7 6260 2 . LYS 8 8 6260 2 . ILE 9 9 6260 2 . ALA 10 10 6260 2 . ALA 11 11 6260 2 . LEU 12 12 6260 2 . LYS 13 13 6260 2 . GLU 14 14 6260 2 . LYS 15 15 6260 2 . ILE 16 16 6260 2 . ALA 17 17 6260 2 . ALA 18 18 6260 2 . LEU 19 19 6260 2 . LYS 20 20 6260 2 . GLU 21 21 6260 2 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 6260 _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 $E3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthetic peptide, unclassified' . . 6260 1 2 2 $K3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6260 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 6260 _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 $E3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6260 1 2 2 $K3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6260 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6260 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IAAL-E3 . . . 1 $E3 . . 1.0 . . mM . . . . 6260 1 2 'K3 coiled-coil' . . . 2 $K3 . . 1.0 . . mM . . . . 6260 1 stop_ save_ ####################### # Sample conditions # ####################### save_experimental _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode experimental _Sample_condition_list.Entry_ID 6260 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 6260 1 pH 6.70 0.02 n/a 6260 1 temperature 293 0.05 K 6260 1 stop_ save_ ############################ # Computer software used # ############################ save_vnmr _Software.Sf_category software _Software.Sf_framecode vnmr _Software.Entry_ID 6260 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . save_ save_cyana _Software.Sf_category software _Software.Sf_framecode cyana _Software.Entry_ID 6260 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . 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 6260 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6260 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6260 _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 . 500 . . . 6260 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 6260 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 6260 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6260 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6260 1 3 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6260 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6260 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6260 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6260 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6260 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6260 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6260 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6260 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 GLU N N 15 127.040 0.05 . 1 . . . . . . . . 6260 1 2 . 1 1 1 1 GLU H H 1 8.525 0.02 . 1 . . . . . . . . 6260 1 3 . 1 1 1 1 GLU HA H 1 4.221 0.02 . 1 . . . . . . . . 6260 1 4 . 1 1 1 1 GLU HB3 H 1 2.092 0.02 . 2 . . . . . . . . 6260 1 5 . 1 1 1 1 GLU HB2 H 1 2.021 0.02 . 2 . . . . . . . . 6260 1 6 . 1 1 1 1 GLU HG3 H 1 2.355 0.02 . 2 . . . . . . . . 6260 1 7 . 1 1 2 2 ILE N N 15 119.971 0.05 . 1 . . . . . . . . 6260 1 8 . 1 1 2 2 ILE H H 1 8.170 0.02 . 1 . . . . . . . . 6260 1 9 . 1 1 2 2 ILE HA H 1 3.953 0.02 . 1 . . . . . . . . 6260 1 10 . 1 1 2 2 ILE HB H 1 1.954 0.02 . 1 . . . . . . . . 6260 1 11 . 1 1 2 2 ILE HG12 H 1 1.301 0.02 . 1 . . . . . . . . 6260 1 12 . 1 1 2 2 ILE HD11 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 13 . 1 1 2 2 ILE HD12 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 14 . 1 1 2 2 ILE HD13 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 15 . 1 1 2 2 ILE HG21 H 1 0.910 0.02 . 1 . . . . . . . . 6260 1 16 . 1 1 2 2 ILE HG22 H 1 0.910 0.02 . 1 . . . . . . . . 6260 1 17 . 1 1 2 2 ILE HG23 H 1 0.910 0.02 . 1 . . . . . . . . 6260 1 18 . 1 1 3 3 ALA N N 15 123.043 0.05 . 1 . . . . . . . . 6260 1 19 . 1 1 3 3 ALA H H 1 8.085 0.02 . 1 . . . . . . . . 6260 1 20 . 1 1 3 3 ALA HA H 1 4.260 0.02 . 1 . . . . . . . . 6260 1 21 . 1 1 3 3 ALA HB1 H 1 1.557 0.02 . 1 . . . . . . . . 6260 1 22 . 1 1 3 3 ALA HB2 H 1 1.557 0.02 . 1 . . . . . . . . 6260 1 23 . 1 1 3 3 ALA HB3 H 1 1.557 0.02 . 1 . . . . . . . . 6260 1 24 . 1 1 4 4 ALA N N 15 120.598 0.05 . 1 . . . . . . . . 6260 1 25 . 1 1 4 4 ALA H H 1 7.887 0.02 . 1 . . . . . . . . 6260 1 26 . 1 1 4 4 ALA HA H 1 4.187 0.02 . 1 . . . . . . . . 6260 1 27 . 1 1 4 4 ALA HB1 H 1 1.611 0.02 . 1 . . . . . . . . 6260 1 28 . 1 1 4 4 ALA HB2 H 1 1.611 0.02 . 1 . . . . . . . . 6260 1 29 . 1 1 4 4 ALA HB3 H 1 1.611 0.02 . 1 . . . . . . . . 6260 1 30 . 1 1 5 5 LEU N N 15 121.626 0.05 . 1 . . . . . . . . 6260 1 31 . 1 1 5 5 LEU H H 1 8.207 0.02 . 1 . . . . . . . . 6260 1 32 . 1 1 5 5 LEU HA H 1 4.184 0.02 . 1 . . . . . . . . 6260 1 33 . 1 1 5 5 LEU HB3 H 1 1.892 0.02 . 2 . . . . . . . . 6260 1 34 . 1 1 5 5 LEU HB2 H 1 1.813 0.02 . 2 . . . . . . . . 6260 1 35 . 1 1 5 5 LEU HD11 H 1 0.924 0.02 . 2 . . . . . . . . 6260 1 36 . 1 1 5 5 LEU HD12 H 1 0.924 0.02 . 2 . . . . . . . . 6260 1 37 . 1 1 5 5 LEU HD13 H 1 0.924 0.02 . 2 . . . . . . . . 6260 1 38 . 1 1 5 5 LEU HD21 H 1 0.961 0.02 . 2 . . . . . . . . 6260 1 39 . 1 1 5 5 LEU HD22 H 1 0.961 0.02 . 2 . . . . . . . . 6260 1 40 . 1 1 5 5 LEU HD23 H 1 0.961 0.02 . 2 . . . . . . . . 6260 1 41 . 1 1 6 6 GLU N N 15 118.245 0.05 . 1 . . . . . . . . 6260 1 42 . 1 1 6 6 GLU H H 1 8.786 0.02 . 1 . . . . . . . . 6260 1 43 . 1 1 6 6 GLU HA H 1 3.887 0.02 . 1 . . . . . . . . 6260 1 44 . 1 1 6 6 GLU HB3 H 1 2.071 0.02 . 2 . . . . . . . . 6260 1 45 . 1 1 6 6 GLU HB2 H 1 2.180 0.02 . 2 . . . . . . . . 6260 1 46 . 1 1 6 6 GLU HG3 H 1 2.246 0.02 . 2 . . . . . . . . 6260 1 47 . 1 1 6 6 GLU HG2 H 1 2.620 0.02 . 2 . . . . . . . . 6260 1 48 . 1 1 7 7 LYS N N 15 118.720 0.05 . 1 . . . . . . . . 6260 1 49 . 1 1 7 7 LYS H H 1 7.770 0.02 . 1 . . . . . . . . 6260 1 50 . 1 1 7 7 LYS HA H 1 4.113 0.02 . 1 . . . . . . . . 6260 1 51 . 1 1 7 7 LYS HB3 H 1 2.037 0.02 . 2 . . . . . . . . 6260 1 52 . 1 1 7 7 LYS HG2 H 1 1.514 0.02 . 2 . . . . . . . . 6260 1 53 . 1 1 7 7 LYS HD2 H 1 1.693 0.02 . 2 . . . . . . . . 6260 1 54 . 1 1 7 7 LYS HE2 H 1 3.019 0.02 . 2 . . . . . . . . 6260 1 55 . 1 1 8 8 GLU N N 15 120.581 0.05 . 1 . . . . . . . . 6260 1 56 . 1 1 8 8 GLU H H 1 7.911 0.02 . 1 . . . . . . . . 6260 1 57 . 1 1 8 8 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 6260 1 58 . 1 1 8 8 GLU HB3 H 1 2.216 0.02 . 2 . . . . . . . . 6260 1 59 . 1 1 8 8 GLU HB2 H 1 2.276 0.02 . 2 . . . . . . . . 6260 1 60 . 1 1 8 8 GLU HG3 H 1 2.411 0.02 . 2 . . . . . . . . 6260 1 61 . 1 1 9 9 ILE N N 15 119.874 0.05 . 1 . . . . . . . . 6260 1 62 . 1 1 9 9 ILE H H 1 8.554 0.02 . 1 . . . . . . . . 6260 1 63 . 1 1 9 9 ILE HA H 1 3.689 0.02 . 1 . . . . . . . . 6260 1 64 . 1 1 9 9 ILE HB H 1 1.945 0.02 . 1 . . . . . . . . 6260 1 65 . 1 1 9 9 ILE HG13 H 1 1.106 0.02 . 1 . . . . . . . . 6260 1 66 . 1 1 9 9 ILE HG12 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 67 . 1 1 9 9 ILE HD11 H 1 0.922 0.02 . 1 . . . . . . . . 6260 1 68 . 1 1 9 9 ILE HD12 H 1 0.922 0.02 . 1 . . . . . . . . 6260 1 69 . 1 1 9 9 ILE HD13 H 1 0.922 0.02 . 1 . . . . . . . . 6260 1 70 . 1 1 9 9 ILE HG21 H 1 0.842 0.02 . 1 . . . . . . . . 6260 1 71 . 1 1 9 9 ILE HG22 H 1 0.842 0.02 . 1 . . . . . . . . 6260 1 72 . 1 1 9 9 ILE HG23 H 1 0.842 0.02 . 1 . . . . . . . . 6260 1 73 . 1 1 10 10 ALA N N 15 121.327 0.05 . 1 . . . . . . . . 6260 1 74 . 1 1 10 10 ALA H H 1 8.086 0.02 . 1 . . . . . . . . 6260 1 75 . 1 1 10 10 ALA HA H 1 4.260 0.02 . 1 . . . . . . . . 6260 1 76 . 1 1 10 10 ALA HB1 H 1 1.480 0.02 . 1 . . . . . . . . 6260 1 77 . 1 1 10 10 ALA HB2 H 1 1.480 0.02 . 1 . . . . . . . . 6260 1 78 . 1 1 10 10 ALA HB3 H 1 1.480 0.02 . 1 . . . . . . . . 6260 1 79 . 1 1 11 11 ALA N N 15 118.591 0.05 . 1 . . . . . . . . 6260 1 80 . 1 1 11 11 ALA H H 1 7.858 0.02 . 1 . . . . . . . . 6260 1 81 . 1 1 11 11 ALA HA H 1 4.198 0.02 . 1 . . . . . . . . 6260 1 82 . 1 1 11 11 ALA HB1 H 1 1.548 0.02 . 1 . . . . . . . . 6260 1 83 . 1 1 11 11 ALA HB2 H 1 1.548 0.02 . 1 . . . . . . . . 6260 1 84 . 1 1 11 11 ALA HB3 H 1 1.548 0.02 . 1 . . . . . . . . 6260 1 85 . 1 1 12 12 LEU N N 15 120.643 0.05 . 1 . . . . . . . . 6260 1 86 . 1 1 12 12 LEU H H 1 7.954 0.02 . 1 . . . . . . . . 6260 1 87 . 1 1 12 12 LEU HA H 1 4.205 0.02 . 1 . . . . . . . . 6260 1 88 . 1 1 12 12 LEU HB3 H 1 1.806 0.02 . 2 . . . . . . . . 6260 1 89 . 1 1 13 13 GLU N N 15 117.927 0.05 . 1 . . . . . . . . 6260 1 90 . 1 1 13 13 GLU H H 1 8.529 0.02 . 1 . . . . . . . . 6260 1 91 . 1 1 13 13 GLU HA H 1 3.895 0.02 . 1 . . . . . . . . 6260 1 92 . 1 1 13 13 GLU HB3 H 1 2.208 0.02 . 2 . . . . . . . . 6260 1 93 . 1 1 13 13 GLU HB2 H 1 2.075 0.02 . 2 . . . . . . . . 6260 1 94 . 1 1 13 13 GLU HG3 H 1 2.545 0.02 . 2 . . . . . . . . 6260 1 95 . 1 1 13 13 GLU HG2 H 1 2.620 0.02 . 2 . . . . . . . . 6260 1 96 . 1 1 14 14 LYS N N 15 118.630 0.05 . 1 . . . . . . . . 6260 1 97 . 1 1 14 14 LYS H H 1 7.791 0.02 . 1 . . . . . . . . 6260 1 98 . 1 1 14 14 LYS HA H 1 4.121 0.02 . 1 . . . . . . . . 6260 1 99 . 1 1 14 14 LYS HE2 H 1 3.020 0.02 . 2 . . . . . . . . 6260 1 100 . 1 1 15 15 GLU N N 15 121.077 0.05 . 1 . . . . . . . . 6260 1 101 . 1 1 15 15 GLU H H 1 7.945 0.02 . 1 . . . . . . . . 6260 1 102 . 1 1 15 15 GLU HA H 1 4.198 0.02 . 1 . . . . . . . . 6260 1 103 . 1 1 15 15 GLU HB3 H 1 2.203 0.02 . 2 . . . . . . . . 6260 1 104 . 1 1 15 15 GLU HB2 H 1 2.269 0.02 . 2 . . . . . . . . 6260 1 105 . 1 1 15 15 GLU HG3 H 1 2.400 0.02 . 2 . . . . . . . . 6260 1 106 . 1 1 16 16 ILE N N 15 119.874 0.05 . 1 . . . . . . . . 6260 1 107 . 1 1 16 16 ILE H H 1 8.557 0.02 . 1 . . . . . . . . 6260 1 108 . 1 1 16 16 ILE HA H 1 3.687 0.02 . 1 . . . . . . . . 6260 1 109 . 1 1 16 16 ILE HB H 1 1.944 0.02 . 1 . . . . . . . . 6260 1 110 . 1 1 17 17 ALA N N 15 121.424 0.05 . 1 . . . . . . . . 6260 1 111 . 1 1 17 17 ALA H H 1 8.120 0.02 . 1 . . . . . . . . 6260 1 112 . 1 1 17 17 ALA HA H 1 4.181 0.02 . 1 . . . . . . . . 6260 1 113 . 1 1 17 17 ALA HB1 H 1 1.533 0.02 . 1 . . . . . . . . 6260 1 114 . 1 1 17 17 ALA HB2 H 1 1.533 0.02 . 1 . . . . . . . . 6260 1 115 . 1 1 17 17 ALA HB3 H 1 1.533 0.02 . 1 . . . . . . . . 6260 1 116 . 1 1 18 18 ALA N N 15 119.388 0.05 . 1 . . . . . . . . 6260 1 117 . 1 1 18 18 ALA H H 1 7.739 0.02 . 1 . . . . . . . . 6260 1 118 . 1 1 18 18 ALA HA H 1 4.186 0.02 . 1 . . . . . . . . 6260 1 119 . 1 1 18 18 ALA HB1 H 1 1.569 0.02 . 1 . . . . . . . . 6260 1 120 . 1 1 18 18 ALA HB2 H 1 1.569 0.02 . 1 . . . . . . . . 6260 1 121 . 1 1 18 18 ALA HB3 H 1 1.569 0.02 . 1 . . . . . . . . 6260 1 122 . 1 1 19 19 LEU N N 15 119.903 0.05 . 1 . . . . . . . . 6260 1 123 . 1 1 19 19 LEU H H 1 7.980 0.02 . 1 . . . . . . . . 6260 1 124 . 1 1 19 19 LEU HA H 1 4.182 0.02 . 1 . . . . . . . . 6260 1 125 . 1 1 19 19 LEU HB3 H 1 2.005 0.02 . 2 . . . . . . . . 6260 1 126 . 1 1 19 19 LEU HG H 1 1.641 0.02 . 1 . . . . . . . . 6260 1 127 . 1 1 19 19 LEU HD11 H 1 0.953 0.02 . 2 . . . . . . . . 6260 1 128 . 1 1 19 19 LEU HD12 H 1 0.953 0.02 . 2 . . . . . . . . 6260 1 129 . 1 1 19 19 LEU HD13 H 1 0.953 0.02 . 2 . . . . . . . . 6260 1 130 . 1 1 20 20 GLU N N 15 118.263 0.05 . 1 . . . . . . . . 6260 1 131 . 1 1 20 20 GLU H H 1 8.260 0.02 . 1 . . . . . . . . 6260 1 132 . 1 1 20 20 GLU HA H 1 4.124 0.02 . 1 . . . . . . . . 6260 1 133 . 1 1 20 20 GLU HB3 H 1 2.121 0.02 . 2 . . . . . . . . 6260 1 134 . 1 1 20 20 GLU HB2 H 1 2.260 0.02 . 2 . . . . . . . . 6260 1 135 . 1 1 20 20 GLU HG3 H 1 2.499 0.02 . 2 . . . . . . . . 6260 1 136 . 1 1 20 20 GLU HG2 H 1 2.520 0.02 . 2 . . . . . . . . 6260 1 137 . 1 1 21 21 LYS N N 15 119.269 0.05 . 1 . . . . . . . . 6260 1 138 . 1 1 21 21 LYS H H 1 7.806 0.02 . 1 . . . . . . . . 6260 1 139 . 1 1 21 21 LYS HA H 1 4.235 0.02 . 1 . . . . . . . . 6260 1 140 . 1 1 21 21 LYS HB3 H 1 1.977 0.02 . 2 . . . . . . . . 6260 1 141 . 1 1 21 21 LYS HB2 H 1 1.929 0.02 . 2 . . . . . . . . 6260 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 6260 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6260 2 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 . 2 2 1 1 LYS N N 15 127.345 0.05 . 1 . . . . . . . . 6260 2 2 . 2 2 1 1 LYS H H 1 8.370 0.02 . 1 . . . . . . . . 6260 2 3 . 2 2 1 1 LYS HA H 1 4.137 0.02 . 1 . . . . . . . . 6260 2 4 . 2 2 1 1 LYS HB3 H 1 1.863 0.02 . 2 . . . . . . . . 6260 2 5 . 2 2 1 1 LYS HB2 H 1 2.159 0.02 . 2 . . . . . . . . 6260 2 6 . 2 2 1 1 LYS HG3 H 1 1.485 0.02 . 2 . . . . . . . . 6260 2 7 . 2 2 1 1 LYS HG2 H 1 1.593 0.02 . 2 . . . . . . . . 6260 2 8 . 2 2 1 1 LYS HD2 H 1 1.758 0.02 . 2 . . . . . . . . 6260 2 9 . 2 2 1 1 LYS HE2 H 1 3.014 0.02 . 2 . . . . . . . . 6260 2 10 . 2 2 2 2 ILE N N 15 118.369 0.05 . 1 . . . . . . . . 6260 2 11 . 2 2 2 2 ILE H H 1 8.108 0.02 . 1 . . . . . . . . 6260 2 12 . 2 2 2 2 ILE HA H 1 3.894 0.02 . 1 . . . . . . . . 6260 2 13 . 2 2 2 2 ILE HB H 1 1.991 0.02 . 1 . . . . . . . . 6260 2 14 . 2 2 2 2 ILE HG13 H 1 1.307 0.02 . 1 . . . . . . . . 6260 2 15 . 2 2 2 2 ILE HG12 H 1 1.483 0.02 . 1 . . . . . . . . 6260 2 16 . 2 2 2 2 ILE HG21 H 1 0.955 0.02 . 1 . . . . . . . . 6260 2 17 . 2 2 2 2 ILE HG22 H 1 0.955 0.02 . 1 . . . . . . . . 6260 2 18 . 2 2 2 2 ILE HG23 H 1 0.955 0.02 . 1 . . . . . . . . 6260 2 19 . 2 2 3 3 ALA N N 15 122.701 0.05 . 1 . . . . . . . . 6260 2 20 . 2 2 3 3 ALA H H 1 7.953 0.02 . 1 . . . . . . . . 6260 2 21 . 2 2 3 3 ALA HA H 1 4.057 0.02 . 1 . . . . . . . . 6260 2 22 . 2 2 3 3 ALA HB1 H 1 1.489 0.02 . 1 . . . . . . . . 6260 2 23 . 2 2 3 3 ALA HB2 H 1 1.489 0.02 . 1 . . . . . . . . 6260 2 24 . 2 2 3 3 ALA HB3 H 1 1.489 0.02 . 1 . . . . . . . . 6260 2 25 . 2 2 4 4 ALA N N 15 119.926 0.05 . 1 . . . . . . . . 6260 2 26 . 2 2 4 4 ALA H H 1 7.846 0.02 . 1 . . . . . . . . 6260 2 27 . 2 2 4 4 ALA HA H 1 4.229 0.02 . 1 . . . . . . . . 6260 2 28 . 2 2 4 4 ALA HB1 H 1 1.535 0.02 . 1 . . . . . . . . 6260 2 29 . 2 2 4 4 ALA HB2 H 1 1.535 0.02 . 1 . . . . . . . . 6260 2 30 . 2 2 4 4 ALA HB3 H 1 1.535 0.02 . 1 . . . . . . . . 6260 2 31 . 2 2 5 5 LEU N N 15 121.318 0.05 . 1 . . . . . . . . 6260 2 32 . 2 2 5 5 LEU H H 1 8.092 0.02 . 1 . . . . . . . . 6260 2 33 . 2 2 5 5 LEU HA H 1 4.148 0.02 . 1 . . . . . . . . 6260 2 34 . 2 2 5 5 LEU HB3 H 1 1.798 0.02 . 2 . . . . . . . . 6260 2 35 . 2 2 5 5 LEU HB2 H 1 1.848 0.02 . 2 . . . . . . . . 6260 2 36 . 2 2 5 5 LEU HD21 H 1 0.923 0.02 . 2 . . . . . . . . 6260 2 37 . 2 2 5 5 LEU HD22 H 1 0.923 0.02 . 2 . . . . . . . . 6260 2 38 . 2 2 5 5 LEU HD23 H 1 0.923 0.02 . 2 . . . . . . . . 6260 2 39 . 2 2 6 6 LYS N N 15 118.096 0.05 . 1 . . . . . . . . 6260 2 40 . 2 2 6 6 LYS H H 1 8.483 0.02 . 1 . . . . . . . . 6260 2 41 . 2 2 6 6 LYS HA H 1 3.900 0.02 . 1 . . . . . . . . 6260 2 42 . 2 2 6 6 LYS HB3 H 1 1.926 0.02 . 2 . . . . . . . . 6260 2 43 . 2 2 6 6 LYS HB2 H 1 1.970 0.02 . 2 . . . . . . . . 6260 2 44 . 2 2 6 6 LYS HG2 H 1 1.395 0.02 . 2 . . . . . . . . 6260 2 45 . 2 2 7 7 GLU N N 15 120.930 0.05 . 1 . . . . . . . . 6260 2 46 . 2 2 7 7 GLU H H 1 7.918 0.02 . 1 . . . . . . . . 6260 2 47 . 2 2 7 7 GLU HA H 1 4.122 0.02 . 1 . . . . . . . . 6260 2 48 . 2 2 8 8 LYS N N 15 120.696 0.05 . 1 . . . . . . . . 6260 2 49 . 2 2 8 8 LYS H H 1 8.086 0.02 . 1 . . . . . . . . 6260 2 50 . 2 2 8 8 LYS HA H 1 4.155 0.02 . 1 . . . . . . . . 6260 2 51 . 2 2 8 8 LYS HB3 H 1 1.798 0.02 . 2 . . . . . . . . 6260 2 52 . 2 2 8 8 LYS HB2 H 1 1.848 0.02 . 2 . . . . . . . . 6260 2 53 . 2 2 9 9 ILE N N 15 120.203 0.05 . 1 . . . . . . . . 6260 2 54 . 2 2 9 9 ILE H H 1 8.551 0.02 . 1 . . . . . . . . 6260 2 55 . 2 2 9 9 ILE HA H 1 3.689 0.02 . 1 . . . . . . . . 6260 2 56 . 2 2 9 9 ILE HB H 1 1.945 0.02 . 1 . . . . . . . . 6260 2 57 . 2 2 9 9 ILE HD11 H 1 0.845 0.02 . 1 . . . . . . . . 6260 2 58 . 2 2 9 9 ILE HD12 H 1 0.845 0.02 . 1 . . . . . . . . 6260 2 59 . 2 2 9 9 ILE HD13 H 1 0.845 0.02 . 1 . . . . . . . . 6260 2 60 . 2 2 9 9 ILE HG21 H 1 0.931 0.02 . 1 . . . . . . . . 6260 2 61 . 2 2 9 9 ILE HG22 H 1 0.931 0.02 . 1 . . . . . . . . 6260 2 62 . 2 2 9 9 ILE HG23 H 1 0.931 0.02 . 1 . . . . . . . . 6260 2 63 . 2 2 10 10 ALA N N 15 121.490 0.05 . 1 . . . . . . . . 6260 2 64 . 2 2 10 10 ALA H H 1 8.157 0.02 . 1 . . . . . . . . 6260 2 65 . 2 2 10 10 ALA HA H 1 4.064 0.02 . 1 . . . . . . . . 6260 2 66 . 2 2 10 10 ALA HB1 H 1 1.574 0.02 . 1 . . . . . . . . 6260 2 67 . 2 2 10 10 ALA HB2 H 1 1.574 0.02 . 1 . . . . . . . . 6260 2 68 . 2 2 10 10 ALA HB3 H 1 1.574 0.02 . 1 . . . . . . . . 6260 2 69 . 2 2 11 11 ALA N N 15 118.673 0.05 . 1 . . . . . . . . 6260 2 70 . 2 2 11 11 ALA H H 1 7.922 0.02 . 1 . . . . . . . . 6260 2 71 . 2 2 11 11 ALA HA H 1 4.232 0.02 . 1 . . . . . . . . 6260 2 72 . 2 2 11 11 ALA HB1 H 1 1.601 0.02 . 1 . . . . . . . . 6260 2 73 . 2 2 11 11 ALA HB2 H 1 1.601 0.02 . 1 . . . . . . . . 6260 2 74 . 2 2 11 11 ALA HB3 H 1 1.601 0.02 . 1 . . . . . . . . 6260 2 75 . 2 2 12 12 LEU N N 15 121.397 0.05 . 1 . . . . . . . . 6260 2 76 . 2 2 12 12 LEU H H 1 8.357 0.02 . 1 . . . . . . . . 6260 2 77 . 2 2 12 12 LEU HA H 1 4.144 0.02 . 1 . . . . . . . . 6260 2 78 . 2 2 12 12 LEU HB3 H 1 1.918 0.02 . 2 . . . . . . . . 6260 2 79 . 2 2 12 12 LEU HG H 1 1.752 0.02 . 1 . . . . . . . . 6260 2 80 . 2 2 12 12 LEU HD11 H 1 0.917 0.02 . 2 . . . . . . . . 6260 2 81 . 2 2 12 12 LEU HD12 H 1 0.917 0.02 . 2 . . . . . . . . 6260 2 82 . 2 2 12 12 LEU HD13 H 1 0.917 0.02 . 2 . . . . . . . . 6260 2 83 . 2 2 12 12 LEU HD21 H 1 0.947 0.02 . 2 . . . . . . . . 6260 2 84 . 2 2 12 12 LEU HD22 H 1 0.947 0.02 . 2 . . . . . . . . 6260 2 85 . 2 2 12 12 LEU HD23 H 1 0.947 0.02 . 2 . . . . . . . . 6260 2 86 . 2 2 13 13 LYS N N 15 118.427 0.05 . 1 . . . . . . . . 6260 2 87 . 2 2 13 13 LYS H H 1 8.705 0.02 . 1 . . . . . . . . 6260 2 88 . 2 2 13 13 LYS HA H 1 3.896 0.02 . 1 . . . . . . . . 6260 2 89 . 2 2 13 13 LYS HB3 H 1 1.989 0.02 . 2 . . . . . . . . 6260 2 90 . 2 2 13 13 LYS HB2 H 1 1.922 0.02 . 2 . . . . . . . . 6260 2 91 . 2 2 13 13 LYS HG2 H 1 1.382 0.02 . 2 . . . . . . . . 6260 2 92 . 2 2 13 13 LYS HE2 H 1 2.887 0.02 . 2 . . . . . . . . 6260 2 93 . 2 2 14 14 GLU N N 15 120.122 0.05 . 1 . . . . . . . . 6260 2 94 . 2 2 14 14 GLU H H 1 7.859 0.02 . 1 . . . . . . . . 6260 2 95 . 2 2 14 14 GLU HA H 1 4.108 0.02 . 1 . . . . . . . . 6260 2 96 . 2 2 14 14 GLU HB3 H 1 2.210 0.02 . 2 . . . . . . . . 6260 2 97 . 2 2 14 14 GLU HB2 H 1 2.104 0.02 . 2 . . . . . . . . 6260 2 98 . 2 2 14 14 GLU HG3 H 1 2.337 0.02 . 2 . . . . . . . . 6260 2 99 . 2 2 14 14 GLU HG2 H 1 2.498 0.02 . 2 . . . . . . . . 6260 2 100 . 2 2 15 15 LYS N N 15 121.003 0.05 . 1 . . . . . . . . 6260 2 101 . 2 2 15 15 LYS H H 1 7.896 0.02 . 1 . . . . . . . . 6260 2 102 . 2 2 15 15 LYS HA H 1 4.156 0.02 . 1 . . . . . . . . 6260 2 103 . 2 2 15 15 LYS HB3 H 1 2.040 0.02 . 2 . . . . . . . . 6260 2 104 . 2 2 15 15 LYS HB2 H 1 2.110 0.02 . 2 . . . . . . . . 6260 2 105 . 2 2 16 16 ILE N N 15 119.615 0.05 . 1 . . . . . . . . 6260 2 106 . 2 2 16 16 ILE H H 1 8.538 0.02 . 1 . . . . . . . . 6260 2 107 . 2 2 16 16 ILE HA H 1 3.661 0.02 . 1 . . . . . . . . 6260 2 108 . 2 2 16 16 ILE HB H 1 1.938 0.02 . 1 . . . . . . . . 6260 2 109 . 2 2 16 16 ILE HG21 H 1 0.844 0.02 . 1 . . . . . . . . 6260 2 110 . 2 2 16 16 ILE HG22 H 1 0.844 0.02 . 1 . . . . . . . . 6260 2 111 . 2 2 16 16 ILE HG23 H 1 0.844 0.02 . 1 . . . . . . . . 6260 2 112 . 2 2 17 17 ALA N N 15 121.147 0.05 . 1 . . . . . . . . 6260 2 113 . 2 2 17 17 ALA H H 1 8.131 0.02 . 1 . . . . . . . . 6260 2 114 . 2 2 17 17 ALA HA H 1 4.050 0.02 . 1 . . . . . . . . 6260 2 115 . 2 2 17 17 ALA HB1 H 1 1.538 0.02 . 1 . . . . . . . . 6260 2 116 . 2 2 17 17 ALA HB2 H 1 1.538 0.02 . 1 . . . . . . . . 6260 2 117 . 2 2 17 17 ALA HB3 H 1 1.538 0.02 . 1 . . . . . . . . 6260 2 118 . 2 2 18 18 ALA N N 15 119.503 0.05 . 1 . . . . . . . . 6260 2 119 . 2 2 18 18 ALA H H 1 7.764 0.02 . 1 . . . . . . . . 6260 2 120 . 2 2 18 18 ALA HA H 1 4.215 0.02 . 1 . . . . . . . . 6260 2 121 . 2 2 18 18 ALA HB1 H 1 1.580 0.02 . 1 . . . . . . . . 6260 2 122 . 2 2 18 18 ALA HB2 H 1 1.580 0.02 . 1 . . . . . . . . 6260 2 123 . 2 2 18 18 ALA HB3 H 1 1.580 0.02 . 1 . . . . . . . . 6260 2 124 . 2 2 19 19 LEU N N 15 119.909 0.05 . 1 . . . . . . . . 6260 2 125 . 2 2 19 19 LEU H H 1 8.122 0.02 . 1 . . . . . . . . 6260 2 126 . 2 2 19 19 LEU HA H 1 4.166 0.02 . 1 . . . . . . . . 6260 2 127 . 2 2 19 19 LEU HB3 H 1 2.017 0.02 . 2 . . . . . . . . 6260 2 128 . 2 2 19 19 LEU HD11 H 1 0.916 0.02 . 2 . . . . . . . . 6260 2 129 . 2 2 19 19 LEU HD12 H 1 0.916 0.02 . 2 . . . . . . . . 6260 2 130 . 2 2 19 19 LEU HD13 H 1 0.916 0.02 . 2 . . . . . . . . 6260 2 131 . 2 2 20 20 LYS N N 15 118.088 0.05 . 1 . . . . . . . . 6260 2 132 . 2 2 20 20 LYS H H 1 8.181 0.02 . 1 . . . . . . . . 6260 2 133 . 2 2 20 20 LYS HA H 1 4.099 0.02 . 1 . . . . . . . . 6260 2 134 . 2 2 20 20 LYS HB3 H 1 1.936 0.02 . 2 . . . . . . . . 6260 2 135 . 2 2 21 21 GLU N N 15 119.118 0.05 . 1 . . . . . . . . 6260 2 136 . 2 2 21 21 GLU H H 1 7.845 0.02 . 1 . . . . . . . . 6260 2 137 . 2 2 21 21 GLU HA H 1 4.211 0.02 . 1 . . . . . . . . 6260 2 138 . 2 2 21 21 GLU HB3 H 1 2.103 0.02 . 2 . . . . . . . . 6260 2 139 . 2 2 21 21 GLU HB2 H 1 2.176 0.02 . 2 . . . . . . . . 6260 2 140 . 2 2 21 21 GLU HG3 H 1 2.362 0.02 . 2 . . . . . . . . 6260 2 141 . 2 2 21 21 GLU HG2 H 1 2.448 0.02 . 2 . . . . . . . . 6260 2 stop_ save_