data_26964 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26964 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for an Exon-1 Fragment of Huntingtin at pH = 1.7 and T = 25 C. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-01 _Entry.Accession_date 2016-12-01 _Entry.Last_release_date 2016-12-01 _Entry.Original_release_date 2016-12-01 _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 Maria Baias . . . . 26964 2 Pieter Smith . E.S. . . 26964 3 Koning Shen . . . . 26964 4 Lukasz Joachimiak . A. . . 26964 5 Szymon Zerko . . . . 26964 6 Wiktor Kozminski . . . . 26964 7 Judith Frydman . . . . 26964 8 Lucio Frydman . . . . 26964 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26964 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 26964 '15N chemical shifts' 32 26964 '1H chemical shifts' 32 26964 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 . . 2017-01-26 2016-12-01 update BMRB 'update entry citation' 26964 1 . . 2016-12-29 2016-12-01 original author 'original release' 26964 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26965 'Assignments at at pH = 7.1 and T = 4 C' 26964 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26964 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28085263 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of the Huntingtin Exon-1 N-Terminus: A Solution NMR Perspective ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 139 _Citation.Journal_issue 3 _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 1168 _Citation.Page_last 1176 _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 Maria Baias . E.S. . . 26964 1 2 Pieter Smith . E.S. . . 26964 1 3 Koning Shen . . . . 26964 1 4 Lukasz Joachimiak . A. . . 26964 1 5 Szymon Zerko . . . . 26964 1 6 Wiktor Kozminski . . . . 26964 1 7 Judith Frydman . . . . 26964 1 8 Lucio Frydman . . . . 26964 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Huntingtin 26964 1 'NMR spectroscopy' 26964 1 'aggregating proteins' 26964 1 'intrinsically disordered peptides' 26964 1 'pH conformational dependence' 26964 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26964 _Assembly.ID 1 _Assembly.Name Htt _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Htt 1 $Htt A . yes 'partially disordered' no no . . . 26964 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Htt _Entity.Sf_category entity _Entity.Sf_framecode Htt _Entity.Entry_ID 26964 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Htt _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 ; MATLEKLMKAFESLKSFQQQ QQQQQQQQQQQQQQPPPPPP LECHHHHHH ; _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 49 _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 . MET . 26964 1 2 . ALA . 26964 1 3 . THR . 26964 1 4 . LEU . 26964 1 5 . GLU . 26964 1 6 . LYS . 26964 1 7 . LEU . 26964 1 8 . MET . 26964 1 9 . LYS . 26964 1 10 . ALA . 26964 1 11 . PHE . 26964 1 12 . GLU . 26964 1 13 . SER . 26964 1 14 . LEU . 26964 1 15 . LYS . 26964 1 16 . SER . 26964 1 17 . PHE . 26964 1 18 . GLN . 26964 1 19 . GLN . 26964 1 20 . GLN . 26964 1 21 . GLN . 26964 1 22 . GLN . 26964 1 23 . GLN . 26964 1 24 . GLN . 26964 1 25 . GLN . 26964 1 26 . GLN . 26964 1 27 . GLN . 26964 1 28 . GLN . 26964 1 29 . GLN . 26964 1 30 . GLN . 26964 1 31 . GLN . 26964 1 32 . GLN . 26964 1 33 . GLN . 26964 1 34 . GLN . 26964 1 35 . PRO . 26964 1 36 . PRO . 26964 1 37 . PRO . 26964 1 38 . PRO . 26964 1 39 . PRO . 26964 1 40 . PRO . 26964 1 41 . LEU . 26964 1 42 . GLU . 26964 1 43 . CYS . 26964 1 44 . HIS . 26964 1 45 . HIS . 26964 1 46 . HIS . 26964 1 47 . HIS . 26964 1 48 . HIS . 26964 1 49 . HIS . 26964 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 26964 1 . ALA 2 2 26964 1 . THR 3 3 26964 1 . LEU 4 4 26964 1 . GLU 5 5 26964 1 . LYS 6 6 26964 1 . LEU 7 7 26964 1 . MET 8 8 26964 1 . LYS 9 9 26964 1 . ALA 10 10 26964 1 . PHE 11 11 26964 1 . GLU 12 12 26964 1 . SER 13 13 26964 1 . LEU 14 14 26964 1 . LYS 15 15 26964 1 . SER 16 16 26964 1 . PHE 17 17 26964 1 . GLN 18 18 26964 1 . GLN 19 19 26964 1 . GLN 20 20 26964 1 . GLN 21 21 26964 1 . GLN 22 22 26964 1 . GLN 23 23 26964 1 . GLN 24 24 26964 1 . GLN 25 25 26964 1 . GLN 26 26 26964 1 . GLN 27 27 26964 1 . GLN 28 28 26964 1 . GLN 29 29 26964 1 . GLN 30 30 26964 1 . GLN 31 31 26964 1 . GLN 32 32 26964 1 . GLN 33 33 26964 1 . GLN 34 34 26964 1 . PRO 35 35 26964 1 . PRO 36 36 26964 1 . PRO 37 37 26964 1 . PRO 38 38 26964 1 . PRO 39 39 26964 1 . PRO 40 40 26964 1 . LEU 41 41 26964 1 . GLU 42 42 26964 1 . CYS 43 43 26964 1 . HIS 44 44 26964 1 . HIS 45 45 26964 1 . HIS 46 46 26964 1 . HIS 47 47 26964 1 . HIS 48 48 26964 1 . HIS 49 49 26964 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 26964 _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 $Htt . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26964 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 26964 _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 $Htt . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJexpress411 . . . 26964 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26964 _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 Htt '[U-13C; U-15N]' . . 1 $Htt . . 125 100 150 uM . . . . 26964 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 26964 1 3 'formic acid' 'natural abundance' . . . . . . 10 . . % . . . . 26964 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 26964 _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 1.66 . pH 26964 1 pressure 1 . atm 26964 1 temperature 298 . K 26964 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26964 _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 . . 26964 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26964 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 26964 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26964 _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 Agilent DD2 . 800 . . . 26964 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 26964 _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 HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26964 1 2 '5D (H)NCO(NCA)CONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26964 1 3 '5D HNCOCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26964 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 26964 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26964 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26964 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26964 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 26964 _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 '3D HNCO' . . . 26964 1 2 '5D (H)NCO(NCA)CONH' . . . 26964 1 3 '5D HNCOCACB' . . . 26964 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 2 2 ALA C C 13 173.61 0.3 . 1 . . . . 2 ALA C . 26964 1 2 . 1 1 2 2 ALA CA C 13 51.71 0.3 . 1 . . . . 2 ALA CA . 26964 1 3 . 1 1 2 2 ALA CB C 13 19.34 0.3 . 1 . . . . 2 ALA CB . 26964 1 4 . 1 1 3 3 THR H H 1 8.26 0.02 . 1 . . . . 3 THR H . 26964 1 5 . 1 1 3 3 THR C C 13 173.93 0.3 . 1 . . . . 3 THR C . 26964 1 6 . 1 1 3 3 THR CA C 13 61.61 0.3 . 1 . . . . 3 THR CA . 26964 1 7 . 1 1 3 3 THR CB C 13 69.82 0.3 . 1 . . . . 3 THR CB . 26964 1 8 . 1 1 3 3 THR N N 15 114.61 0.3 . 1 . . . . 3 THR N . 26964 1 9 . 1 1 4 4 LEU H H 1 8.18 0.02 . 1 . . . . 4 LEU H . 26964 1 10 . 1 1 4 4 LEU C C 13 177.11 0.3 . 1 . . . . 4 LEU C . 26964 1 11 . 1 1 4 4 LEU CA C 13 55.38 0.3 . 1 . . . . 4 LEU CA . 26964 1 12 . 1 1 4 4 LEU CB C 13 42.05 0.3 . 1 . . . . 4 LEU CB . 26964 1 13 . 1 1 4 4 LEU N N 15 124.89 0.3 . 1 . . . . 4 LEU N . 26964 1 14 . 1 1 5 5 GLU H H 1 8.1 0.02 . 1 . . . . 5 GLU H . 26964 1 15 . 1 1 5 5 GLU C C 13 176.14 0.3 . 1 . . . . 5 GLU C . 26964 1 16 . 1 1 5 5 GLU CA C 13 56.39 0.3 . 1 . . . . 5 GLU CA . 26964 1 17 . 1 1 5 5 GLU CB C 13 28.41 0.3 . 1 . . . . 5 GLU CB . 26964 1 18 . 1 1 5 5 GLU N N 15 121 0.3 . 1 . . . . 5 GLU N . 26964 1 19 . 1 1 6 6 LYS H H 1 7.97 0.02 . 1 . . . . 6 LYS H . 26964 1 20 . 1 1 6 6 LYS C C 13 176.6 0.3 . 1 . . . . 6 LYS C . 26964 1 21 . 1 1 6 6 LYS CA C 13 56.92 0.3 . 1 . . . . 6 LYS CA . 26964 1 22 . 1 1 6 6 LYS CB C 13 32.62 0.3 . 1 . . . . 6 LYS CB . 26964 1 23 . 1 1 6 6 LYS N N 15 121.25 0.3 . 1 . . . . 6 LYS N . 26964 1 24 . 1 1 7 7 LEU H H 1 7.82 0.02 . 1 . . . . 7 LEU H . 26964 1 25 . 1 1 7 7 LEU C C 13 177.39 0.3 . 1 . . . . 7 LEU C . 26964 1 26 . 1 1 7 7 LEU CA C 13 55.38 0.3 . 1 . . . . 7 LEU CA . 26964 1 27 . 1 1 7 7 LEU CB C 13 41.98 0.3 . 1 . . . . 7 LEU CB . 26964 1 28 . 1 1 7 7 LEU N N 15 121.95 0.3 . 1 . . . . 7 LEU N . 26964 1 29 . 1 1 8 8 MET H H 1 7.98 0.02 . 1 . . . . 8 MET H . 26964 1 30 . 1 1 8 8 MET C C 13 176.52 0.3 . 1 . . . . 8 MET C . 26964 1 31 . 1 1 8 8 MET CA C 13 55.87 0.3 . 1 . . . . 8 MET CA . 26964 1 32 . 1 1 8 8 MET CB C 13 32.55 0.3 . 1 . . . . 8 MET CB . 26964 1 33 . 1 1 8 8 MET N N 15 120.45 0.3 . 1 . . . . 8 MET N . 26964 1 34 . 1 1 9 9 LYS H H 1 7.9 0.02 . 1 . . . . 9 LYS H . 26964 1 35 . 1 1 9 9 LYS C C 13 176.65 0.3 . 1 . . . . 9 LYS C . 26964 1 36 . 1 1 9 9 LYS CA C 13 56.88 0.3 . 1 . . . . 9 LYS CA . 26964 1 37 . 1 1 9 9 LYS CB C 13 32.63 0.3 . 1 . . . . 9 LYS CB . 26964 1 38 . 1 1 9 9 LYS N N 15 121.23 0.3 . 1 . . . . 9 LYS N . 26964 1 39 . 1 1 10 10 ALA H H 1 7.86 0.02 . 1 . . . . 10 ALA H . 26964 1 40 . 1 1 10 10 ALA C C 13 177.85 0.3 . 1 . . . . 10 ALA C . 26964 1 41 . 1 1 10 10 ALA CA C 13 52.99 0.3 . 1 . . . . 10 ALA CA . 26964 1 42 . 1 1 10 10 ALA CB C 13 18.76 0.3 . 1 . . . . 10 ALA CB . 26964 1 43 . 1 1 10 10 ALA N N 15 123.47 0.3 . 1 . . . . 10 ALA N . 26964 1 44 . 1 1 11 11 PHE H H 1 7.83 0.02 . 1 . . . . 11 PHE H . 26964 1 45 . 1 1 11 11 PHE C C 13 175.99 0.3 . 1 . . . . 11 PHE C . 26964 1 46 . 1 1 11 11 PHE CA C 13 58.28 0.3 . 1 . . . . 11 PHE CA . 26964 1 47 . 1 1 11 11 PHE CB C 13 39.1 0.3 . 1 . . . . 11 PHE CB . 26964 1 48 . 1 1 11 11 PHE N N 15 118.43 0.3 . 1 . . . . 11 PHE N . 26964 1 49 . 1 1 12 12 GLU H H 1 7.87 0.02 . 1 . . . . 12 GLU H . 26964 1 50 . 1 1 12 12 GLU C C 13 175.98 0.3 . 1 . . . . 12 GLU C . 26964 1 51 . 1 1 12 12 GLU CA C 13 56.15 0.3 . 1 . . . . 12 GLU CA . 26964 1 52 . 1 1 12 12 GLU CB C 13 28.51 0.3 . 1 . . . . 12 GLU CB . 26964 1 53 . 1 1 12 12 GLU N N 15 120.19 0.3 . 1 . . . . 12 GLU N . 26964 1 54 . 1 1 13 13 SER H H 1 7.96 0.02 . 1 . . . . 13 SER H . 26964 1 55 . 1 1 13 13 SER C C 13 174.69 0.3 . 1 . . . . 13 SER C . 26964 1 56 . 1 1 13 13 SER CA C 13 58.55 0.3 . 1 . . . . 13 SER CA . 26964 1 57 . 1 1 13 13 SER CB C 13 63.6 0.3 . 1 . . . . 13 SER CB . 26964 1 58 . 1 1 13 13 SER N N 15 115.84 0.3 . 1 . . . . 13 SER N . 26964 1 59 . 1 1 14 14 LEU H H 1 7.91 0.02 . 1 . . . . 14 LEU H . 26964 1 60 . 1 1 14 14 LEU C C 13 177.79 0.3 . 1 . . . . 14 LEU C . 26964 1 61 . 1 1 14 14 LEU CA C 13 56.09 0.3 . 1 . . . . 14 LEU CA . 26964 1 62 . 1 1 14 14 LEU CB C 13 41.86 0.3 . 1 . . . . 14 LEU CB . 26964 1 63 . 1 1 14 14 LEU N N 15 123.62 0.3 . 1 . . . . 14 LEU N . 26964 1 64 . 1 1 15 15 LYS H H 1 7.95 0.02 . 1 . . . . 15 LYS H . 26964 1 65 . 1 1 15 15 LYS C C 13 177.39 0.3 . 1 . . . . 15 LYS C . 26964 1 66 . 1 1 15 15 LYS CA C 13 57.28 0.3 . 1 . . . . 15 LYS CA . 26964 1 67 . 1 1 15 15 LYS CB C 13 32.45 0.3 . 1 . . . . 15 LYS CB . 26964 1 68 . 1 1 15 15 LYS N N 15 120.23 0.3 . 1 . . . . 15 LYS N . 26964 1 69 . 1 1 16 16 SER H H 1 7.89 0.02 . 1 . . . . 16 SER H . 26964 1 70 . 1 1 16 16 SER C C 13 175.12 0.3 . 1 . . . . 16 SER C . 26964 1 71 . 1 1 16 16 SER CA C 13 59.34 0.3 . 1 . . . . 16 SER CA . 26964 1 72 . 1 1 16 16 SER CB C 13 63.23 0.3 . 1 . . . . 16 SER CB . 26964 1 73 . 1 1 16 16 SER N N 15 115.31 0.3 . 1 . . . . 16 SER N . 26964 1 74 . 1 1 17 17 PHE H H 1 7.94 0.02 . 1 . . . . 17 PHE H . 26964 1 75 . 1 1 17 17 PHE C C 13 176.53 0.3 . 1 . . . . 17 PHE C . 26964 1 76 . 1 1 17 17 PHE CA C 13 59.37 0.3 . 1 . . . . 17 PHE CA . 26964 1 77 . 1 1 17 17 PHE CB C 13 39.01 0.3 . 1 . . . . 17 PHE CB . 26964 1 78 . 1 1 17 17 PHE N N 15 122.14 0.3 . 1 . . . . 17 PHE N . 26964 1 79 . 1 1 18 18 GLN H H 1 8.08 0.02 . 1 . . . . 18 GLN H . 26964 1 80 . 1 1 18 18 GLN C C 13 177.07 0.3 . 1 . . . . 18 GLN C . 26964 1 81 . 1 1 18 18 GLN CA C 13 57.3 0.3 . 1 . . . . 18 GLN CA . 26964 1 82 . 1 1 18 18 GLN CB C 13 28.62 0.3 . 1 . . . . 18 GLN CB . 26964 1 83 . 1 1 18 18 GLN N N 15 119.79 0.3 . 1 . . . . 18 GLN N . 26964 1 84 . 1 1 19 19 GLN H H 1 7.96 0.02 . 1 . . . . 19 GLN H . 26964 1 85 . 1 1 19 19 GLN C C 13 177.07 0.3 . 1 . . . . 19 GLN C . 26964 1 86 . 1 1 19 19 GLN CA C 13 57.34 0.3 . 1 . . . . 19 GLN CA . 26964 1 87 . 1 1 19 19 GLN CB C 13 28.67 0.3 . 1 . . . . 19 GLN CB . 26964 1 88 . 1 1 19 19 GLN N N 15 119.79 0.3 . 1 . . . . 19 GLN N . 26964 1 89 . 1 1 20 20 GLN H H 1 7.97 0.02 . 1 . . . . 20 GLN H . 26964 1 90 . 1 1 20 20 GLN C C 13 177.06 0.3 . 1 . . . . 20 GLN C . 26964 1 91 . 1 1 20 20 GLN CA C 13 57.28 0.3 . 1 . . . . 20 GLN CA . 26964 1 92 . 1 1 20 20 GLN CB C 13 28.61 0.3 . 1 . . . . 20 GLN CB . 26964 1 93 . 1 1 20 20 GLN N N 15 120 0.3 . 1 . . . . 20 GLN N . 26964 1 94 . 1 1 21 21 GLN H H 1 7.99 0.02 . 1 . . . . 21 GLN H . 26964 1 95 . 1 1 21 21 GLN C C 13 176.98 0.3 . 1 . . . . 21 GLN C . 26964 1 96 . 1 1 21 21 GLN CA C 13 57.12 0.3 . 1 . . . . 21 GLN CA . 26964 1 97 . 1 1 21 21 GLN CB C 13 28.74 0.3 . 1 . . . . 21 GLN CB . 26964 1 98 . 1 1 21 21 GLN N N 15 119.72 0.3 . 1 . . . . 21 GLN N . 26964 1 99 . 1 1 22 22 GLN H H 1 7.96 0.02 . 1 . . . . 22 GLN H . 26964 1 100 . 1 1 22 22 GLN C C 13 176.89 0.3 . 1 . . . . 22 GLN C . 26964 1 101 . 1 1 22 22 GLN CA C 13 57.07 0.3 . 1 . . . . 22 GLN CA . 26964 1 102 . 1 1 22 22 GLN CB C 13 28.65 0.3 . 1 . . . . 22 GLN CB . 26964 1 103 . 1 1 22 22 GLN N N 15 119.81 0.3 . 1 . . . . 22 GLN N . 26964 1 104 . 1 1 23 23 GLN H H 1 7.99 0.02 . 1 . . . . 23 GLN H . 26964 1 105 . 1 1 23 23 GLN C C 13 176.81 0.3 . 1 . . . . 23 GLN C . 26964 1 106 . 1 1 23 23 GLN CA C 13 56.96 0.3 . 1 . . . . 23 GLN CA . 26964 1 107 . 1 1 23 23 GLN CB C 13 28.72 0.3 . 1 . . . . 23 GLN CB . 26964 1 108 . 1 1 23 23 GLN N N 15 119.91 0.3 . 1 . . . . 23 GLN N . 26964 1 109 . 1 1 24 24 GLN H H 1 8.01 0.02 . 1 . . . . 24 GLN H . 26964 1 110 . 1 1 24 24 GLN C C 13 176.75 0.3 . 1 . . . . 24 GLN C . 26964 1 111 . 1 1 24 24 GLN CA C 13 56.89 0.3 . 1 . . . . 24 GLN CA . 26964 1 112 . 1 1 24 24 GLN CB C 13 28.77 0.3 . 1 . . . . 24 GLN CB . 26964 1 113 . 1 1 24 24 GLN N N 15 119.96 0.3 . 1 . . . . 24 GLN N . 26964 1 114 . 1 1 25 25 GLN H H 1 8.03 0.02 . 1 . . . . 25 GLN H . 26964 1 115 . 1 1 25 25 GLN C C 13 176.68 0.3 . 1 . . . . 25 GLN C . 26964 1 116 . 1 1 25 25 GLN CA C 13 56.8 0.3 . 1 . . . . 25 GLN CA . 26964 1 117 . 1 1 25 25 GLN CB C 13 28.82 0.3 . 1 . . . . 25 GLN CB . 26964 1 118 . 1 1 25 25 GLN N N 15 120.02 0.3 . 1 . . . . 25 GLN N . 26964 1 119 . 1 1 26 26 GLN H H 1 8.03 0.02 . 1 . . . . 26 GLN H . 26964 1 120 . 1 1 26 26 GLN C C 13 176.6 0.3 . 1 . . . . 26 GLN C . 26964 1 121 . 1 1 26 26 GLN CA C 13 56.72 0.3 . 1 . . . . 26 GLN CA . 26964 1 122 . 1 1 26 26 GLN CB C 13 28.86 0.3 . 1 . . . . 26 GLN CB . 26964 1 123 . 1 1 26 26 GLN N N 15 120.06 0.3 . 1 . . . . 26 GLN N . 26964 1 124 . 1 1 27 27 GLN H H 1 8.04 0.02 . 1 . . . . 27 GLN H . 26964 1 125 . 1 1 27 27 GLN C C 13 176.51 0.3 . 1 . . . . 27 GLN C . 26964 1 126 . 1 1 27 27 GLN CA C 13 56.62 0.3 . 1 . . . . 27 GLN CA . 26964 1 127 . 1 1 27 27 GLN CB C 13 28.92 0.3 . 1 . . . . 27 GLN CB . 26964 1 128 . 1 1 27 27 GLN N N 15 120.09 0.3 . 1 . . . . 27 GLN N . 26964 1 129 . 1 1 28 28 GLN H H 1 8.04 0.02 . 1 . . . . 28 GLN H . 26964 1 130 . 1 1 28 28 GLN C C 13 176.4 0.3 . 1 . . . . 28 GLN C . 26964 1 131 . 1 1 28 28 GLN CA C 13 56.49 0.3 . 1 . . . . 28 GLN CA . 26964 1 132 . 1 1 28 28 GLN CB C 13 28.98 0.3 . 1 . . . . 28 GLN CB . 26964 1 133 . 1 1 28 28 GLN N N 15 120.14 0.3 . 1 . . . . 28 GLN N . 26964 1 134 . 1 1 29 29 GLN H H 1 8.05 0.02 . 1 . . . . 29 GLN H . 26964 1 135 . 1 1 29 29 GLN C C 13 176.32 0.3 . 1 . . . . 29 GLN C . 26964 1 136 . 1 1 29 29 GLN CA C 13 56.39 0.3 . 1 . . . . 29 GLN CA . 26964 1 137 . 1 1 29 29 GLN CB C 13 29.03 0.3 . 1 . . . . 29 GLN CB . 26964 1 138 . 1 1 29 29 GLN N N 15 120.2 0.3 . 1 . . . . 29 GLN N . 26964 1 139 . 1 1 30 30 GLN H H 1 8.05 0.02 . 1 . . . . 30 GLN H . 26964 1 140 . 1 1 30 30 GLN C C 13 176.14 0.3 . 1 . . . . 30 GLN C . 26964 1 141 . 1 1 30 30 GLN CA C 13 56.2 0.3 . 1 . . . . 30 GLN CA . 26964 1 142 . 1 1 30 30 GLN CB C 13 29.09 0.3 . 1 . . . . 30 GLN CB . 26964 1 143 . 1 1 30 30 GLN N N 15 120.26 0.3 . 1 . . . . 30 GLN N . 26964 1 144 . 1 1 31 31 GLN H H 1 8.07 0.02 . 1 . . . . 31 GLN H . 26964 1 145 . 1 1 31 31 GLN C C 13 175.91 0.3 . 1 . . . . 31 GLN C . 26964 1 146 . 1 1 31 31 GLN CA C 13 56.02 0.3 . 1 . . . . 31 GLN CA . 26964 1 147 . 1 1 31 31 GLN CB C 13 29.15 0.3 . 1 . . . . 31 GLN CB . 26964 1 148 . 1 1 31 31 GLN N N 15 120.44 0.3 . 1 . . . . 31 GLN N . 26964 1 149 . 1 1 32 32 GLN H H 1 8.07 0.02 . 1 . . . . 32 GLN H . 26964 1 150 . 1 1 32 32 GLN C C 13 175.69 0.3 . 1 . . . . 32 GLN C . 26964 1 151 . 1 1 32 32 GLN CA C 13 55.79 0.3 . 1 . . . . 32 GLN CA . 26964 1 152 . 1 1 32 32 GLN CB C 13 29.21 0.3 . 1 . . . . 32 GLN CB . 26964 1 153 . 1 1 32 32 GLN N N 15 120.58 0.3 . 1 . . . . 32 GLN N . 26964 1 154 . 1 1 33 33 GLN H H 1 8.09 0.02 . 1 . . . . 33 GLN H . 26964 1 155 . 1 1 33 33 GLN C C 13 175.42 0.3 . 1 . . . . 33 GLN C . 26964 1 156 . 1 1 33 33 GLN CA C 13 55.58 0.3 . 1 . . . . 33 GLN CA . 26964 1 157 . 1 1 33 33 GLN CB C 13 29.32 0.3 . 1 . . . . 33 GLN CB . 26964 1 158 . 1 1 33 33 GLN N N 15 121.03 0.3 . 1 . . . . 33 GLN N . 26964 1 159 . 1 1 34 34 GLN H H 1 8.12 0.02 . 1 . . . . 34 GLN H . 26964 1 160 . 1 1 34 34 GLN N N 15 122.33 0.3 . 1 . . . . 34 GLN N . 26964 1 stop_ save_