data_28017 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28017 _Entry.Title ; QBP1+TDP-43 POLYPEPTIDE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-15 _Entry.Accession_date 2019-09-15 _Entry.Last_release_date 2019-09-16 _Entry.Original_release_date 2019-09-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 'POLYPEPTIDE OF QBP1 LINKED TO THE AMYLOID-FORMING SEGMENT OF TDP-43 BY A GLY-GLY-GLY LINKER' _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 Douglas Laurents . V. . . 28017 2 Miguel Mompean . . . . 28017 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rocasolano Institute for Physical Chemistry' . 28017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 28017 '15N chemical shifts' 37 28017 '1H chemical shifts' 176 28017 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 . . 2020-04-21 2019-09-15 update BMRB 'update entry citation' 28017 1 . . 2019-10-03 2019-09-15 original author 'original release' 28017 stop_ save_ ############### # Citations # ############### save_Citation1 _Citation.Sf_category citations _Citation.Sf_framecode Citation1 _Citation.Entry_ID 28017 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31568752 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular mechanism of the inhibition of TDP-43 amyloidogenesis by QBP1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 675 _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 108113 _Citation.Page_last 108113 _Citation.Year 2019 _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 Miguel Mompean M. . . . 28017 1 2 Daniel 'Ramirez de Mingo' D. . . . 28017 1 3 Ruben Hervas R. . . . 28017 1 4 'Maria Del Carmen' Fernandez-Ramirez . . . . 28017 1 5 Mariano Carrion-Vazquez M. . . . 28017 1 6 Douglas Laurents D. V. . . 28017 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Amyotrophic Lateral Sclerosis' 28017 1 TDP-43 28017 1 'polyglutamine peptide inhibitor' 28017 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28017 _Assembly.ID 1 _Assembly.Name QBP1+TDP-43 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 QBP1+TDP-43 1 $QBP1+TDP-43 A . yes native no no . . . 28017 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_QBP1+TDP-43 _Entity.Sf_category entity _Entity.Sf_framecode QBP1+TDP-43 _Entity.Entry_ID 28017 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name QBP1+TDP-43 _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 ; WKWWPGIFGGGASQQNQSGP SGNNQNQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'There is an N-terminal acetyl group.' _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 yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'QBP1 is a octapeptide that inhibits amyloid formation by polyglutamine and some other amyloid forming proteins' 28017 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 . TRP . 28017 1 2 . LYS . 28017 1 3 . TRP . 28017 1 4 . TRP . 28017 1 5 . PRO . 28017 1 6 . GLY . 28017 1 7 . ILE . 28017 1 8 . PHE . 28017 1 9 . GLY . 28017 1 10 . GLY . 28017 1 11 . GLY . 28017 1 12 . ALA . 28017 1 13 . SER . 28017 1 14 . GLN . 28017 1 15 . GLN . 28017 1 16 . ASN . 28017 1 17 . GLN . 28017 1 18 . SER . 28017 1 19 . GLY . 28017 1 20 . PRO . 28017 1 21 . SER . 28017 1 22 . GLY . 28017 1 23 . ASN . 28017 1 24 . ASN . 28017 1 25 . GLN . 28017 1 26 . ASN . 28017 1 27 . GLN . 28017 1 28 . GLY . 28017 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 . TRP 1 1 28017 1 . LYS 2 2 28017 1 . TRP 3 3 28017 1 . TRP 4 4 28017 1 . PRO 5 5 28017 1 . GLY 6 6 28017 1 . ILE 7 7 28017 1 . PHE 8 8 28017 1 . GLY 9 9 28017 1 . GLY 10 10 28017 1 . GLY 11 11 28017 1 . ALA 12 12 28017 1 . SER 13 13 28017 1 . GLN 14 14 28017 1 . GLN 15 15 28017 1 . ASN 16 16 28017 1 . GLN 17 17 28017 1 . SER 18 18 28017 1 . GLY 19 19 28017 1 . PRO 20 20 28017 1 . SER 21 21 28017 1 . GLY 22 22 28017 1 . ASN 23 23 28017 1 . ASN 24 24 28017 1 . GLN 25 25 28017 1 . ASN 26 26 28017 1 . GLN 27 27 28017 1 . GLY 28 28 28017 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 28017 _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 $QBP1+TDP-43 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'The QBP1 sequence was discovered from phage display. The TDP-43 segment is residues 341-357 of the human protein.' 28017 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 28017 _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 $QBP1+TDP-43 . 'chemical synthesis' . . . . . . . . . . . . n.a. . . 'made by solid phase peptide synthesis' 28017 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28017 _Sample.ID 1 _Sample.Name . _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 QBP1+TDP-43 'natural abundance' . . 1 $QBP1+TDP-43 . . 0.94 . . mM 0.03 . . . 28017 1 2 'potassium hydrogen phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 28017 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 28017 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 QBP1+TDP-43 'natural abundance' . . 1 $QBP1+TDP-43 . . 0.94 . . mM 0.03 . . . 28017 2 2 'potassium hydrogen phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 28017 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 28017 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 28017 1 pH 6.8 0.2 pH 28017 1 pressure 1 . atm 28017 1 temperature 278.2 0.1 K 28017 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28017 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28017 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28017 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28017 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28017 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28017 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28017 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 28017 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28017 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 28017 1 2 spectrometer_2 Bruker Avance . 600 . . . 28017 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 28017 _Experiment_list.ID 1 _Experiment_list.Details 'NOESY experiments with mixing times of 120, 150 and 175 ms were recorded. One NOESY spectrum was recorded in D2O.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28017 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28017 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28017 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28017 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28017 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28017 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28017 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 28017 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 28017 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28017 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28017 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 28017 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.0005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.15 _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 '1H: variation among assigned peaks. 13C and 15N: estimated based on the spectral resolution.' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28017 1 2 '2D 1H-1H TOCSY' . . . 28017 1 3 '2D 1H-1H NOESY' . . . 28017 1 5 '2D DQF-COSY' . . . 28017 1 7 '2D 1H-13C HSQC aliphatic' . . . 28017 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 28017 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 TRP H H 1 8.34 0.005 . 1 . . . . . 1 TRP H . 28017 1 2 . 1 . 1 1 1 TRP HA H 1 4.47 0.005 . 1 . . . . . 1 TRP HA . 28017 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.15 0.005 . 2 . . . . . 1 TRP HB2 . 28017 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.15 0.005 . 2 . . . . . 1 TRP HB3 . 28017 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.11 0.005 . 1 . . . . . 1 TRP HD1 . 28017 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.02 0.005 . 1 . . . . . 1 TRP HE1 . 28017 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.53 0.005 . 1 . . . . . 1 TRP HE3 . 28017 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.44 0.005 . 1 . . . . . 1 TRP HZ2 . 28017 1 9 . 1 . 1 1 1 TRP HZ3 H 1 7.10 0.005 . 1 . . . . . 1 TRP HZ3 . 28017 1 10 . 1 . 1 1 1 TRP HH2 H 1 7.22 0.005 . 1 . . . . . 1 TRP HH2 . 28017 1 11 . 1 . 1 1 1 TRP CA C 13 57.5 0.1 . 1 . . . . . 1 TRP CA . 28017 1 12 . 1 . 1 1 1 TRP CB C 13 29.4 0.1 . 1 . . . . . 1 TRP CB . 28017 1 13 . 1 . 1 1 1 TRP N N 15 127.5 0.15 . 1 . . . . . 1 TRP N . 28017 1 14 . 1 . 1 1 1 TRP NE1 N 15 128.9 0.15 . 1 . . . . . 1 TRP NE1 . 28017 1 15 . 1 . 1 2 2 LYS H H 1 7.92 0.005 . 1 . . . . . 2 LYS H . 28017 1 16 . 1 . 1 2 2 LYS HA H 1 4.09 0.005 . 1 . . . . . 2 LYS HA . 28017 1 17 . 1 . 1 2 2 LYS HB2 H 1 1.46 0.005 . 2 . . . . . 2 LYS HB2 . 28017 1 18 . 1 . 1 2 2 LYS HB3 H 1 1.38 0.005 . 2 . . . . . 2 LYS HB3 . 28017 1 19 . 1 . 1 2 2 LYS HG2 H 1 1.03 0.005 . 2 . . . . . 2 LYS HG2 . 28017 1 20 . 1 . 1 2 2 LYS HG3 H 1 1.03 0.005 . 2 . . . . . 2 LYS HG3 . 28017 1 21 . 1 . 1 2 2 LYS HD2 H 1 1.48 0.005 . 2 . . . . . 2 LYS HD2 . 28017 1 22 . 1 . 1 2 2 LYS HD3 H 1 1.48 0.005 . 2 . . . . . 2 LYS HD3 . 28017 1 23 . 1 . 1 2 2 LYS HE2 H 1 2.73 0.005 . 2 . . . . . 2 LYS HE2 . 28017 1 24 . 1 . 1 2 2 LYS HE3 H 1 2.73 0.005 . 2 . . . . . 2 LYS HE3 . 28017 1 25 . 1 . 1 2 2 LYS CA C 13 57.5 0.1 . 1 . . . . . 2 LYS CA . 28017 1 26 . 1 . 1 2 2 LYS CB C 13 33.6 0.1 . 1 . . . . . 2 LYS CB . 28017 1 27 . 1 . 1 2 2 LYS CG C 13 24.4 0.1 . 1 . . . . . 2 LYS CG . 28017 1 28 . 1 . 1 2 2 LYS CD C 13 28.9 0.1 . 1 . . . . . 2 LYS CD . 28017 1 29 . 1 . 1 2 2 LYS CE C 13 41.7 0.1 . 1 . . . . . 2 LYS CE . 28017 1 30 . 1 . 1 2 2 LYS N N 15 121.8 0.15 . 1 . . . . . 2 LYS N . 28017 1 31 . 1 . 1 3 3 TRP H H 1 7.95 0.005 . 1 . . . . . 3 TRP H . 28017 1 32 . 1 . 1 3 3 TRP HA H 1 4.25 0.005 . 1 . . . . . 3 TRP HA . 28017 1 33 . 1 . 1 3 3 TRP HB2 H 1 3.06 0.005 . 2 . . . . . 3 TRP HB2 . 28017 1 34 . 1 . 1 3 3 TRP HB3 H 1 3.06 0.005 . 2 . . . . . 3 TRP HB3 . 28017 1 35 . 1 . 1 3 3 TRP HD1 H 1 7.21 0.005 . 1 . . . . . 3 TRP HD1 . 28017 1 36 . 1 . 1 3 3 TRP HE1 H 1 10.22 0.005 . 1 . . . . . 3 TRP HE1 . 28017 1 37 . 1 . 1 3 3 TRP HE3 H 1 7.53 0.005 . 1 . . . . . 3 TRP HE3 . 28017 1 38 . 1 . 1 3 3 TRP HZ2 H 1 7.44 0.005 . 1 . . . . . 3 TRP HZ2 . 28017 1 39 . 1 . 1 3 3 TRP HZ3 H 1 7.10 0.005 . 1 . . . . . 3 TRP HZ3 . 28017 1 40 . 1 . 1 3 3 TRP HH2 H 1 7.22 0.005 . 1 . . . . . 3 TRP HH2 . 28017 1 41 . 1 . 1 3 3 TRP CA C 13 57.5 0.1 . 1 . . . . . 3 TRP CA . 28017 1 42 . 1 . 1 3 3 TRP CB C 13 29.6 0.1 . 1 . . . . . 3 TRP CB . 28017 1 43 . 1 . 1 3 3 TRP N N 15 124.0 0.15 . 1 . . . . . 3 TRP N . 28017 1 44 . 1 . 1 4 4 TRP H H 1 7.95 0.005 . 1 . . . . . 4 TRP H . 28017 1 45 . 1 . 1 4 4 TRP HA H 1 4.62 0.005 . 1 . . . . . 4 TRP HA . 28017 1 46 . 1 . 1 4 4 TRP HB2 H 1 3.13 0.005 . 2 . . . . . 4 TRP HB2 . 28017 1 47 . 1 . 1 4 4 TRP HB3 H 1 2.96 0.005 . 1 . . . . . 4 TRP HB3 . 28017 1 48 . 1 . 1 4 4 TRP HD1 H 1 7.07 0.005 . 1 . . . . . 4 TRP HD1 . 28017 1 49 . 1 . 1 4 4 TRP HE1 H 1 10.17 0.005 . 1 . . . . . 4 TRP HE1 . 28017 1 50 . 1 . 1 4 4 TRP HE3 H 1 7.46 0.005 . 1 . . . . . 4 TRP HE3 . 28017 1 51 . 1 . 1 4 4 TRP HZ2 H 1 7.40 0.005 . 1 . . . . . 4 TRP HZ2 . 28017 1 52 . 1 . 1 4 4 TRP HZ3 H 1 7.05 0.005 . 1 . . . . . 4 TRP HZ3 . 28017 1 53 . 1 . 1 4 4 TRP HH2 H 1 7.16 0.005 . 1 . . . . . 4 TRP HH2 . 28017 1 54 . 1 . 1 4 4 TRP CA C 13 54.5 0.1 . 1 . . . . . 4 TRP CA . 28017 1 55 . 1 . 1 4 4 TRP CB C 13 28.9 0.1 . 1 . . . . . 4 TRP CB . 28017 1 56 . 1 . 1 4 4 TRP N N 15 125.0 0.15 . 1 . . . . . 4 TRP N . 28017 1 57 . 1 . 1 4 4 TRP NE1 N 15 129.4 0.15 . 1 . . . . . 4 TRP NE1 . 28017 1 58 . 1 . 1 5 5 PRO HA H 1 4.07 0.005 . 1 . . . . . 5 PRO HA . 28017 1 59 . 1 . 1 5 5 PRO HB2 H 1 2.23 0.005 . 2 . . . . . 5 PRO HB2 . 28017 1 60 . 1 . 1 5 5 PRO HB3 H 1 1.86 0.005 . 2 . . . . . 5 PRO HB3 . 28017 1 61 . 1 . 1 5 5 PRO HG2 H 1 1.95 0.005 . 2 . . . . . 5 PRO HG2 . 28017 1 62 . 1 . 1 5 5 PRO HG3 H 1 1.95 0.005 . 2 . . . . . 5 PRO HG3 . 28017 1 63 . 1 . 1 5 5 PRO HD2 H 1 3.45 0.005 . 2 . . . . . 5 PRO HD2 . 28017 1 64 . 1 . 1 5 5 PRO HD3 H 1 3.45 0.005 . 2 . . . . . 5 PRO HD3 . 28017 1 65 . 1 . 1 5 5 PRO CA C 13 63.5 0.1 . 1 . . . . . 5 PRO CA . 28017 1 66 . 1 . 1 5 5 PRO CB C 13 31.9 0.1 . 1 . . . . . 5 PRO CB . 28017 1 67 . 1 . 1 5 5 PRO CG C 13 27.2 0.1 . 1 . . . . . 5 PRO CG . 28017 1 68 . 1 . 1 5 5 PRO CD C 13 50.5 0.1 . 1 . . . . . 5 PRO CD . 28017 1 69 . 1 . 1 6 6 GLY H H 1 7.68 0.005 . 1 . . . . . 6 GLY H . 28017 1 70 . 1 . 1 6 6 GLY HA2 H 1 3.75 0.005 . 2 . . . . . 6 GLY HA2 . 28017 1 71 . 1 . 1 6 6 GLY HA3 H 1 3.67 0.005 . 2 . . . . . 6 GLY HA3 . 28017 1 72 . 1 . 1 6 6 GLY CA C 13 44.9 0.1 . 1 . . . . . 6 GLY CA . 28017 1 73 . 1 . 1 6 6 GLY N N 15 108.0 0.15 . 1 . . . . . 6 GLY N . 28017 1 74 . 1 . 1 7 7 ILE H H 1 7.71 0.005 . 1 . . . . . 7 ILE H . 28017 1 75 . 1 . 1 7 7 ILE HA H 1 3.93 0.005 . 1 . . . . . 7 ILE HA . 28017 1 76 . 1 . 1 7 7 ILE HB H 1 1.41 0.005 . 1 . . . . . 7 ILE HB . 28017 1 77 . 1 . 1 7 7 ILE HG12 H 1 1.15 0.005 . 2 . . . . . 7 ILE HG12 . 28017 1 78 . 1 . 1 7 7 ILE HG13 H 1 0.93 0.005 . 2 . . . . . 7 ILE HG13 . 28017 1 79 . 1 . 1 7 7 ILE HG21 H 1 0.61 0.005 . 1 . . . . . 7 ILE MG . 28017 1 80 . 1 . 1 7 7 ILE HG22 H 1 0.61 0.005 . 1 . . . . . 7 ILE MG . 28017 1 81 . 1 . 1 7 7 ILE HG23 H 1 0.61 0.005 . 1 . . . . . 7 ILE MG . 28017 1 82 . 1 . 1 7 7 ILE HD11 H 1 0.62 0.005 . 1 . . . . . 7 ILE MD . 28017 1 83 . 1 . 1 7 7 ILE HD12 H 1 0.62 0.005 . 1 . . . . . 7 ILE MD . 28017 1 84 . 1 . 1 7 7 ILE HD13 H 1 0.62 0.005 . 1 . . . . . 7 ILE MD . 28017 1 85 . 1 . 1 7 7 ILE CA C 13 61.4 0.1 . 1 . . . . . 7 ILE CA . 28017 1 86 . 1 . 1 7 7 ILE CB C 13 38.3 0.1 . 1 . . . . . 7 ILE CB . 28017 1 87 . 1 . 1 7 7 ILE CG1 C 13 27.3 0.1 . 1 . . . . . 7 ILE CG1 . 28017 1 88 . 1 . 1 7 7 ILE CG2 C 13 16.9 0.1 . 1 . . . . . 7 ILE CG2 . 28017 1 89 . 1 . 1 7 7 ILE CD1 C 13 13.1 0.1 . 1 . . . . . 7 ILE CD1 . 28017 1 90 . 1 . 1 7 7 ILE N N 15 120.0 0.15 . 1 . . . . . 7 ILE N . 28017 1 91 . 1 . 1 8 8 PHE H H 1 8.53 0.005 . 1 . . . . . 8 PHE H . 28017 1 92 . 1 . 1 8 8 PHE HA H 1 4.64 0.005 . 1 . . . . . 8 PHE HA . 28017 1 93 . 1 . 1 8 8 PHE HB2 H 1 3.16 0.005 . 2 . . . . . 8 PHE HB2 . 28017 1 94 . 1 . 1 8 8 PHE HB3 H 1 2.99 0.005 . 2 . . . . . 8 PHE HB3 . 28017 1 95 . 1 . 1 8 8 PHE HD1 H 1 7.22 0.005 . 3 . . . . . 8 PHE HD1 . 28017 1 96 . 1 . 1 8 8 PHE HD2 H 1 7.22 0.005 . 3 . . . . . 8 PHE HD2 . 28017 1 97 . 1 . 1 8 8 PHE HE1 H 1 7.33 0.005 . 3 . . . . . 8 PHE HE1 . 28017 1 98 . 1 . 1 8 8 PHE HE2 H 1 7.33 0.005 . 3 . . . . . 8 PHE HE2 . 28017 1 99 . 1 . 1 8 8 PHE HZ H 1 7.29 0.005 . 1 . . . . . 8 PHE HZ . 28017 1 100 . 1 . 1 8 8 PHE CA C 13 57.9 0.1 . 1 . . . . . 8 PHE CA . 28017 1 101 . 1 . 1 8 8 PHE CB C 13 39.1 0.1 . 1 . . . . . 8 PHE CB . 28017 1 102 . 1 . 1 8 8 PHE N N 15 124.1 0.15 . 1 . . . . . 8 PHE N . 28017 1 103 . 1 . 1 9 9 GLY H H 1 8.32 0.005 . 1 . . . . . 9 GLY H . 28017 1 104 . 1 . 1 9 9 GLY HA2 H 1 3.91 0.005 . 2 . . . . . 9 GLY HA2 . 28017 1 105 . 1 . 1 9 9 GLY HA3 H 1 3.78 0.005 . 2 . . . . . 9 GLY HA3 . 28017 1 106 . 1 . 1 9 9 GLY CA C 13 45.1 0.1 . 1 . . . . . 9 GLY CA . 28017 1 107 . 1 . 1 9 9 GLY N N 15 111.3 0.15 . 1 . . . . . 9 GLY N . 28017 1 108 . 1 . 1 10 10 GLY H H 1 8.10 0.005 . 1 . . . . . 10 GLY H . 28017 1 109 . 1 . 1 10 10 GLY HA2 H 1 3.90 0.005 . 2 . . . . . 10 GLY HA2 . 28017 1 110 . 1 . 1 10 10 GLY HA3 H 1 3.90 0.005 . 2 . . . . . 10 GLY HA3 . 28017 1 111 . 1 . 1 10 10 GLY CA C 13 44.9 0.1 . 1 . . . . . 10 GLY CA . 28017 1 112 . 1 . 1 10 10 GLY N N 15 108.1 0.15 . 1 . . . . . 10 GLY N . 28017 1 113 . 1 . 1 11 11 GLY H H 1 8.10 0.005 . 1 . . . . . 11 GLY H . 28017 1 114 . 1 . 1 11 11 GLY HA2 H 1 3.91 0.005 . 2 . . . . . 11 GLY HA2 . 28017 1 115 . 1 . 1 11 11 GLY HA3 H 1 3.91 0.005 . 2 . . . . . 11 GLY HA3 . 28017 1 116 . 1 . 1 11 11 GLY CA C 13 45.0 0.1 . 1 . . . . . 11 GLY CA . 28017 1 117 . 1 . 1 11 11 GLY N N 15 108.7 0.15 . 1 . . . . . 11 GLY N . 28017 1 118 . 1 . 1 12 12 ALA H H 1 8.35 0.005 . 1 . . . . . 12 ALA H . 28017 1 119 . 1 . 1 12 12 ALA HA H 1 4.30 0.005 . 1 . . . . . 12 ALA HA . 28017 1 120 . 1 . 1 12 12 ALA HB1 H 1 1.37 0.005 . 1 . . . . . 12 ALA MB . 28017 1 121 . 1 . 1 12 12 ALA HB2 H 1 1.37 0.005 . 1 . . . . . 12 ALA MB . 28017 1 122 . 1 . 1 12 12 ALA HB3 H 1 1.37 0.005 . 1 . . . . . 12 ALA MB . 28017 1 123 . 1 . 1 12 12 ALA CA C 13 52.6 0.1 . 1 . . . . . 12 ALA CA . 28017 1 124 . 1 . 1 12 12 ALA CB C 13 19.1 0.1 . 1 . . . . . 12 ALA CB . 28017 1 125 . 1 . 1 12 12 ALA N N 15 123.5 0.15 . 1 . . . . . 12 ALA N . 28017 1 126 . 1 . 1 13 13 SER H H 1 8.53 0.005 . 1 . . . . . 13 SER H . 28017 1 127 . 1 . 1 13 13 SER HA H 1 4.37 0.005 . 1 . . . . . 13 SER HA . 28017 1 128 . 1 . 1 13 13 SER HB2 H 1 3.84 0.005 . 2 . . . . . 13 SER HB2 . 28017 1 129 . 1 . 1 13 13 SER HB3 H 1 3.84 0.005 . 2 . . . . . 13 SER HB3 . 28017 1 130 . 1 . 1 13 13 SER CA C 13 58.3 0.15 . 1 . . . . . 13 SER CA . 28017 1 131 . 1 . 1 13 13 SER CB C 13 63.8 0.1 . 1 . . . . . 13 SER CB . 28017 1 132 . 1 . 1 13 13 SER N N 15 114.6 0.15 . 1 . . . . . 13 SER N . 28017 1 133 . 1 . 1 14 14 GLN H H 1 8.41 0.005 . 1 . . . . . 14 GLN H . 28017 1 134 . 1 . 1 14 14 GLN HA H 1 4.26 0.005 . 1 . . . . . 14 GLN HA . 28017 1 135 . 1 . 1 14 14 GLN HB2 H 1 2.08 0.005 . 2 . . . . . 14 GLN HB2 . 28017 1 136 . 1 . 1 14 14 GLN HB3 H 1 2.08 0.005 . 2 . . . . . 14 GLN HB3 . 28017 1 137 . 1 . 1 14 14 GLN HG2 H 1 2.28 0.005 . 2 . . . . . 14 GLN HG2 . 28017 1 138 . 1 . 1 14 14 GLN HG3 H 1 2.28 0.005 . 2 . . . . . 14 GLN HG3 . 28017 1 139 . 1 . 1 14 14 GLN HE21 H 1 7.75 0.005 . 2 . . . . . 14 GLN HE21 . 28017 1 140 . 1 . 1 14 14 GLN HE22 H 1 6.95 0.005 . 2 . . . . . 14 GLN HE22 . 28017 1 141 . 1 . 1 14 14 GLN CA C 13 55.9 0.1 . 1 . . . . . 14 GLN CA . 28017 1 142 . 1 . 1 14 14 GLN CB C 13 29.3 0.1 . 1 . . . . . 14 GLN CB . 28017 1 143 . 1 . 1 14 14 GLN CG C 13 33.6 0.1 . 1 . . . . . 14 GLN CG . 28017 1 144 . 1 . 1 14 14 GLN N N 15 121.6 0.15 . 1 . . . . . 14 GLN N . 28017 1 145 . 1 . 1 14 14 GLN NE2 N 15 112.6 0.15 . 1 . . . . . 14 GLN NE2 . 28017 1 146 . 1 . 1 15 15 GLN H H 1 8.42 0.005 . 1 . . . . . 15 GLN H . 28017 1 147 . 1 . 1 15 15 GLN HA H 1 4.23 0.005 . 1 . . . . . 15 GLN HA . 28017 1 148 . 1 . 1 15 15 GLN HB2 H 1 2.05 0.005 . 1 . . . . . 15 GLN HB2 . 28017 1 149 . 1 . 1 15 15 GLN HB3 H 1 2.05 0.005 . 1 . . . . . 15 GLN HB3 . 28017 1 150 . 1 . 1 15 15 GLN HG2 H 1 2.30 0.005 . 1 . . . . . 15 GLN HG2 . 28017 1 151 . 1 . 1 15 15 GLN HG3 H 1 2.30 0.005 . 1 . . . . . 15 GLN HG3 . 28017 1 152 . 1 . 1 15 15 GLN HE21 H 1 7.56 0.005 . 2 . . . . . 15 GLN HE21 . 28017 1 153 . 1 . 1 15 15 GLN HE22 H 1 6.94 0.005 . 2 . . . . . 15 GLN HE22 . 28017 1 154 . 1 . 1 15 15 GLN CA C 13 55.9 0.1 . 1 . . . . . 15 GLN CA . 28017 1 155 . 1 . 1 15 15 GLN CB C 13 29.3 0.1 . 1 . . . . . 15 GLN CB . 28017 1 156 . 1 . 1 15 15 GLN CG C 13 33.6 0.1 . 1 . . . . . 15 GLN CG . 28017 1 157 . 1 . 1 15 15 GLN N N 15 120.7 0.15 . 1 . . . . . 15 GLN N . 28017 1 158 . 1 . 1 15 15 GLN NE2 N 15 112.6 0.2 . 1 . . . . . 15 GLN NE2 . 28017 1 159 . 1 . 1 16 16 ASN H H 1 8.56 0.005 . 1 . . . . . 16 ASN H . 28017 1 160 . 1 . 1 16 16 ASN HA H 1 4.66 0.005 . 1 . . . . . 16 ASN HA . 28017 1 161 . 1 . 1 16 16 ASN HB2 H 1 2.80 0.005 . 2 . . . . . 16 ASN HB2 . 28017 1 162 . 1 . 1 16 16 ASN HB3 H 1 2.72 0.005 . 2 . . . . . 16 ASN HB3 . 28017 1 163 . 1 . 1 16 16 ASN HD21 H 1 7.68 0.005 . 2 . . . . . 16 ASN HD21 . 28017 1 164 . 1 . 1 16 16 ASN HD22 H 1 7.01 0.005 . 2 . . . . . 16 ASN HD22 . 28017 1 165 . 1 . 1 16 16 ASN CA C 13 53.3 0.1 . 1 . . . . . 16 ASN CA . 28017 1 166 . 1 . 1 16 16 ASN CB C 13 38.6 0.1 . 1 . . . . . 16 ASN CB . 28017 1 167 . 1 . 1 16 16 ASN N N 15 119.3 0.15 . 1 . . . . . 16 ASN N . 28017 1 168 . 1 . 1 16 16 ASN ND2 N 15 112.8 0.2 . 1 . . . . . 16 ASN ND2 . 28017 1 169 . 1 . 1 17 17 GLN H H 1 8.50 0.005 . 1 . . . . . 17 GLN H . 28017 1 170 . 1 . 1 17 17 GLN HA H 1 4.34 0.005 . 1 . . . . . 17 GLN HA . 28017 1 171 . 1 . 1 17 17 GLN HB2 H 1 2.15 0.005 . 2 . . . . . 17 GLN HB2 . 28017 1 172 . 1 . 1 17 17 GLN HB3 H 1 1.95 0.005 . 2 . . . . . 17 GLN HB3 . 28017 1 173 . 1 . 1 17 17 GLN HG2 H 1 2.32 0.005 . 2 . . . . . 17 GLN HG2 . 28017 1 174 . 1 . 1 17 17 GLN HG3 H 1 2.32 0.005 . 2 . . . . . 17 GLN HG3 . 28017 1 175 . 1 . 1 17 17 GLN HE21 H 1 7.60 0.005 . 2 . . . . . 17 GLN HE21 . 28017 1 176 . 1 . 1 17 17 GLN HE22 H 1 6.94 0.005 . 2 . . . . . 17 GLN HE22 . 28017 1 177 . 1 . 1 17 17 GLN CA C 13 55.9 0.1 . 1 . . . . . 17 GLN CA . 28017 1 178 . 1 . 1 17 17 GLN CB C 13 29.3 0.1 . 1 . . . . . 17 GLN CB . 28017 1 179 . 1 . 1 17 17 GLN CG C 13 33.6 0.1 . 1 . . . . . 17 GLN CG . 28017 1 180 . 1 . 1 17 17 GLN N N 15 120.7 0.15 . 1 . . . . . 17 GLN N . 28017 1 181 . 1 . 1 17 17 GLN NE2 N 15 112.6 0.2 . 1 . . . . . 17 GLN NE2 . 28017 1 182 . 1 . 1 18 18 SER H H 1 8.49 0.005 . 1 . . . . . 18 SER H . 28017 1 183 . 1 . 1 18 18 SER HA H 1 4.48 0.005 . 1 . . . . . 18 SER HA . 28017 1 184 . 1 . 1 18 18 SER HB2 H 1 3.86 0.005 . 2 . . . . . 18 SER HB2 . 28017 1 185 . 1 . 1 18 18 SER HB3 H 1 3.86 0.005 . 2 . . . . . 18 SER HB3 . 28017 1 186 . 1 . 1 18 18 SER CA C 13 58.2 0.1 . 1 . . . . . 18 SER CA . 28017 1 187 . 1 . 1 18 18 SER CB C 13 63.6 0.1 . 1 . . . . . 18 SER CB . 28017 1 188 . 1 . 1 18 18 SER N N 15 116.7 0.15 . 1 . . . . . 18 SER N . 28017 1 189 . 1 . 1 19 19 GLY H H 1 8.29 0.005 . 1 . . . . . 19 GLY H . 28017 1 190 . 1 . 1 19 19 GLY HA2 H 1 4.03 0.005 . 2 . . . . . 19 GLY HA2 . 28017 1 191 . 1 . 1 19 19 GLY HA3 H 1 4.03 0.005 . 2 . . . . . 19 GLY HA3 . 28017 1 192 . 1 . 1 19 19 GLY CA C 13 44.5 0.1 . 1 . . . . . 19 GLY CA . 28017 1 193 . 1 . 1 19 19 GLY N N 15 110.4 0.15 . 1 . . . . . 19 GLY N . 28017 1 194 . 1 . 1 20 20 PRO HA H 1 4.41 0.005 . 1 . . . . . 20 PRO HA . 28017 1 195 . 1 . 1 20 20 PRO HB2 H 1 2.23 0.005 . 2 . . . . . 20 PRO HB2 . 28017 1 196 . 1 . 1 20 20 PRO HB3 H 1 1.94 0.005 . 2 . . . . . 20 PRO HB3 . 28017 1 197 . 1 . 1 20 20 PRO HG2 H 1 2.00 0.005 . 2 . . . . . 20 PRO HG2 . 28017 1 198 . 1 . 1 20 20 PRO HG3 H 1 2.00 0.005 . 2 . . . . . 20 PRO HG3 . 28017 1 199 . 1 . 1 20 20 PRO HD2 H 1 3.56 0.005 . 2 . . . . . 20 PRO HD2 . 28017 1 200 . 1 . 1 20 20 PRO HD3 H 1 3.49 0.005 . 2 . . . . . 20 PRO HD3 . 28017 1 201 . 1 . 1 20 20 PRO CA C 13 63.3 0.1 . 1 . . . . . 20 PRO CA . 28017 1 202 . 1 . 1 20 20 PRO CB C 13 32.1 0.1 . 1 . . . . . 20 PRO CB . 28017 1 203 . 1 . 1 20 20 PRO CG C 13 27.2 0.1 . 1 . . . . . 20 PRO CG . 28017 1 204 . 1 . 1 20 20 PRO CD C 13 49.6 0.1 . 1 . . . . . 20 PRO CD . 28017 1 205 . 1 . 1 21 21 SER H H 1 8.63 0.005 . 1 . . . . . 21 SER H . 28017 1 206 . 1 . 1 21 21 SER HA H 1 4.42 0.005 . 1 . . . . . 21 SER HA . 28017 1 207 . 1 . 1 21 21 SER HB2 H 1 3.89 0.005 . 2 . . . . . 21 SER HB2 . 28017 1 208 . 1 . 1 21 21 SER HB3 H 1 3.89 0.005 . 2 . . . . . 21 SER HB3 . 28017 1 209 . 1 . 1 21 21 SER CA C 13 58.3 0.1 . 1 . . . . . 21 SER CA . 28017 1 210 . 1 . 1 21 21 SER CB C 13 63.6 0.1 . 1 . . . . . 21 SER CB . 28017 1 211 . 1 . 1 21 21 SER N N 15 116.0 0.15 . 1 . . . . . 21 SER N . 28017 1 212 . 1 . 1 22 22 GLY H H 1 8.45 0.005 . 1 . . . . . 22 GLY H . 28017 1 213 . 1 . 1 22 22 GLY HA2 H 1 3.95 0.005 . 2 . . . . . 22 GLY HA2 . 28017 1 214 . 1 . 1 22 22 GLY HA3 H 1 3.95 0.005 . 2 . . . . . 22 GLY HA3 . 28017 1 215 . 1 . 1 22 22 GLY CA C 13 45.2 0.1 . 1 . . . . . 22 GLY CA . 28017 1 216 . 1 . 1 22 22 GLY N N 15 110.4 0.15 . 1 . . . . . 22 GLY N . 28017 1 217 . 1 . 1 23 23 ASN H H 1 8.43 0.005 . 1 . . . . . 23 ASN H . 28017 1 218 . 1 . 1 23 23 ASN HA H 1 4.72 0.005 . 1 . . . . . 23 ASN HA . 28017 1 219 . 1 . 1 23 23 ASN HB2 H 1 2.82 0.005 . 2 . . . . . 23 ASN HB2 . 28017 1 220 . 1 . 1 23 23 ASN HB3 H 1 2.73 0.005 . 2 . . . . . 23 ASN HB3 . 28017 1 221 . 1 . 1 23 23 ASN HD21 H 1 7.68 0.005 . 2 . . . . . 23 ASN HD21 . 28017 1 222 . 1 . 1 23 23 ASN HD22 H 1 7.01 0.005 . 2 . . . . . 23 ASN HD22 . 28017 1 223 . 1 . 1 23 23 ASN CA C 13 53.0 0.1 . 1 . . . . . 23 ASN CA . 28017 1 224 . 1 . 1 23 23 ASN CB C 13 38.6 0.1 . 1 . . . . . 23 ASN CB . 28017 1 225 . 1 . 1 23 23 ASN N N 15 118.3 0.15 . 1 . . . . . 23 ASN N . 28017 1 226 . 1 . 1 23 23 ASN ND2 N 15 112.8 0.2 . 1 . . . . . 23 ASN ND2 . 28017 1 227 . 1 . 1 24 24 ASN H H 1 8.59 0.005 . 1 . . . . . 24 ASN H . 28017 1 228 . 1 . 1 24 24 ASN HA H 1 4.67 0.005 . 1 . . . . . 24 ASN HA . 28017 1 229 . 1 . 1 24 24 ASN HB2 H 1 2.83 0.005 . 2 . . . . . 24 ASN HB2 . 28017 1 230 . 1 . 1 24 24 ASN HB3 H 1 2.75 0.005 . 2 . . . . . 24 ASN HB3 . 28017 1 231 . 1 . 1 24 24 ASN HD21 H 1 7.68 0.005 . 2 . . . . . 24 ASN HD21 . 28017 1 232 . 1 . 1 24 24 ASN HD22 H 1 7.01 0.005 . 2 . . . . . 24 ASN HD22 . 28017 1 233 . 1 . 1 24 24 ASN CA C 13 53.3 0.1 . 1 . . . . . 24 ASN CA . 28017 1 234 . 1 . 1 24 24 ASN CB C 13 38.6 0.1 . 1 . . . . . 24 ASN CB . 28017 1 235 . 1 . 1 24 24 ASN N N 15 119.1 0.15 . 1 . . . . . 24 ASN N . 28017 1 236 . 1 . 1 24 24 ASN ND2 N 15 112.8 0.2 . 1 . . . . . 24 ASN ND2 . 28017 1 237 . 1 . 1 25 25 GLN H H 1 8.51 0.005 . 1 . . . . . 25 GLN H . 28017 1 238 . 1 . 1 25 25 GLN HA H 1 4.29 0.005 . 1 . . . . . 25 GLN HA . 28017 1 239 . 1 . 1 25 25 GLN HB2 H 1 2.13 0.005 . 2 . . . . . 25 GLN HB2 . 28017 1 240 . 1 . 1 25 25 GLN HB3 H 1 1.95 0.005 . 2 . . . . . 25 GLN HB3 . 28017 1 241 . 1 . 1 25 25 GLN HG2 H 1 2.32 0.005 . 2 . . . . . 25 GLN HG2 . 28017 1 242 . 1 . 1 25 25 GLN HG3 H 1 2.32 0.005 . 2 . . . . . 25 GLN HG3 . 28017 1 243 . 1 . 1 25 25 GLN HE21 H 1 7.58 0.005 . 2 . . . . . 25 GLN HE21 . 28017 1 244 . 1 . 1 25 25 GLN HE22 H 1 6.94 0.005 . 2 . . . . . 25 GLN HE22 . 28017 1 245 . 1 . 1 25 25 GLN CA C 13 55.9 0.1 . 1 . . . . . 25 GLN CA . 28017 1 246 . 1 . 1 25 25 GLN CB C 13 29.3 0.1 . 1 . . . . . 25 GLN CB . 28017 1 247 . 1 . 1 25 25 GLN CG C 13 33.6 0.1 . 1 . . . . . 25 GLN CG . 28017 1 248 . 1 . 1 25 25 GLN N N 15 120.8 0.15 . 1 . . . . . 25 GLN N . 28017 1 249 . 1 . 1 25 25 GLN NE2 N 15 112.6 0.2 . 1 . . . . . 25 GLN NE2 . 28017 1 250 . 1 . 1 26 26 ASN H H 1 8.59 0.005 . 1 . . . . . 26 ASN H . 28017 1 251 . 1 . 1 26 26 ASN HA H 1 4.66 0.005 . 1 . . . . . 26 ASN HA . 28017 1 252 . 1 . 1 26 26 ASN HB2 H 1 2.83 0.005 . 2 . . . . . 26 ASN HB2 . 28017 1 253 . 1 . 1 26 26 ASN HB3 H 1 2.75 0.005 . 2 . . . . . 26 ASN HB3 . 28017 1 254 . 1 . 1 26 26 ASN HD21 H 1 7.72 0.005 . 2 . . . . . 26 ASN HD21 . 28017 1 255 . 1 . 1 26 26 ASN HD22 H 1 7.02 0.005 . 2 . . . . . 26 ASN HD22 . 28017 1 256 . 1 . 1 26 26 ASN CA C 13 53.3 0.1 . 1 . . . . . 26 ASN CA . 28017 1 257 . 1 . 1 26 26 ASN CB C 13 38.6 0.1 . 1 . . . . . 26 ASN CB . 28017 1 258 . 1 . 1 26 26 ASN N N 15 119.2 0.15 . 1 . . . . . 26 ASN N . 28017 1 259 . 1 . 1 26 26 ASN ND2 N 15 113.1 0.15 . 1 . . . . . 26 ASN ND2 . 28017 1 260 . 1 . 1 27 27 GLN H H 1 8.51 0.005 . 1 . . . . . 27 GLN H . 28017 1 261 . 1 . 1 27 27 GLN HA H 1 4.34 0.005 . 1 . . . . . 27 GLN HA . 28017 1 262 . 1 . 1 27 27 GLN HB2 H 1 2.13 0.005 . 2 . . . . . 27 GLN HB2 . 28017 1 263 . 1 . 1 27 27 GLN HB3 H 1 1.95 0.005 . 2 . . . . . 27 GLN HB3 . 28017 1 264 . 1 . 1 27 27 GLN HG2 H 1 2.32 0.005 . 2 . . . . . 27 GLN HG2 . 28017 1 265 . 1 . 1 27 27 GLN HG3 H 1 2.32 0.005 . 2 . . . . . 27 GLN HG3 . 28017 1 266 . 1 . 1 27 27 GLN HE21 H 1 7.58 0.005 . 2 . . . . . 27 GLN HE21 . 28017 1 267 . 1 . 1 27 27 GLN HE22 H 1 6.94 0.005 . 2 . . . . . 27 GLN HE22 . 28017 1 268 . 1 . 1 27 27 GLN CA C 13 55.7 0.1 . 1 . . . . . 27 GLN CA . 28017 1 269 . 1 . 1 27 27 GLN CB C 13 29.3 0.1 . 1 . . . . . 27 GLN CB . 28017 1 270 . 1 . 1 27 27 GLN CG C 13 33.6 0.1 . 1 . . . . . 27 GLN CG . 28017 1 271 . 1 . 1 27 27 GLN N N 15 119.9 0.15 . 1 . . . . . 27 GLN N . 28017 1 272 . 1 . 1 27 27 GLN NE2 N 15 112.6 0.1 . 1 . . . . . 27 GLN NE2 . 28017 1 273 . 1 . 1 28 28 GLY H H 1 8.23 0.005 . 1 . . . . . 28 GLY H . 28017 1 274 . 1 . 1 28 28 GLY HA2 H 1 3.74 0.005 . 2 . . . . . 28 GLY HA2 . 28017 1 275 . 1 . 1 28 28 GLY HA3 H 1 3.74 0.005 . 2 . . . . . 28 GLY HA3 . 28017 1 276 . 1 . 1 28 28 GLY CA C 13 45.9 0.1 . 1 . . . . . 28 GLY CA . 28017 1 277 . 1 . 1 28 28 GLY N N 15 116.4 0.15 . 1 . . . . . 28 GLY N . 28017 1 stop_ save_