data_35006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35006 _Entry.Title ; Synthetic chimeric inhibitor peptide of the AuroraA kinase/N-Myc complex - PKImod3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-27 _Entry.Accession_date 2025-06-27 _Entry.Last_release_date 2025-08-22 _Entry.Original_release_date 2025-08-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Rossi S. . . . 35006 2 F. Guilliere F. . . . 35006 3 C. Sanglar C. . . . 35006 4 A. Miele A. E. . . 35006 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Inhibitor . 35006 'PROTEIN BINDING' . 35006 complex . 35006 kinase . 35006 neuroblastome . 35006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 35006 '15N chemical shifts' 22 35006 '1H chemical shifts' 129 35006 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 . . 2026-06-30 . original BMRB . 35006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9RRR 'BMRB Entry Tracking System' 35006 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35006 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Synthetic chimeric inhibitor peptides of the AuroraA kinase/N-Myc complex ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Rossi S. . . . 35006 1 2 F. Guilliere F. . . . 35006 1 3 C. Sanglar C. . . . 35006 1 4 M. Hologne M. . . . 35006 1 5 A. Miele A. E. . . 35006 1 6 A. Paiardini A. . . . 35006 1 7 A. Tramonti A. . . . 35006 1 8 D. Boi D. . . . 35006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35006 _Assembly.ID 1 _Assembly.Name 'Synthetic chimeric inhibitor peptide of the AuroraA kinase/N-Myc complex' _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 unit_1 1 $entity_1 A A yes . . . . . . 35006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AYADSTASGRWSRRKALLP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2110.378 _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 . ALA . 35006 1 2 . TYR . 35006 1 3 . ALA . 35006 1 4 . ASP . 35006 1 5 . SER . 35006 1 6 . THR . 35006 1 7 . ALA . 35006 1 8 . SER . 35006 1 9 . GLY . 35006 1 10 . ARG . 35006 1 11 . TRP . 35006 1 12 . SER . 35006 1 13 . ARG . 35006 1 14 . ARG . 35006 1 15 . LYS . 35006 1 16 . ALA . 35006 1 17 . LEU . 35006 1 18 . LEU . 35006 1 19 . PRO . 35006 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 . ALA 1 1 35006 1 . TYR 2 2 35006 1 . ALA 3 3 35006 1 . ASP 4 4 35006 1 . SER 5 5 35006 1 . THR 6 6 35006 1 . ALA 7 7 35006 1 . SER 8 8 35006 1 . GLY 9 9 35006 1 . ARG 10 10 35006 1 . TRP 11 11 35006 1 . SER 12 12 35006 1 . ARG 13 13 35006 1 . ARG 14 14 35006 1 . LYS 15 15 35006 1 . ALA 16 16 35006 1 . LEU 17 17 35006 1 . LEU 18 18 35006 1 . PRO 19 19 35006 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 35006 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 35006 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 35006 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 35006 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35006 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM PKImod3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PKImod3 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 35006 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 35006 _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 . mM 35006 1 pH 6.5 . pH 35006 1 pressure 1 . atm 35006 1 temperature 293.15 . K 35006 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35006 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 35006 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 35006 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35006 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 35006 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35006 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35006 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 35006 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35006 3 'peak picking' . 35006 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a warm TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Ascend 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 35006 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a HCN cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'As 600' _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 35006 _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 NMR_spectrometer_1 Bruker 'Ascend 600' . 600 . . . 35006 1 2 NMR_spectrometer_2 Varian 'As 600' . 600 . . . 35006 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 35006 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35006 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35006 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35006 1 4 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35006 1 5 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35006 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 35006 _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 H 1 water protons . . . . ppm 4.80 internal direct 1.0 . . . . . 35006 1 N 15 Nitromethane nitrogen . . . . ppm 117 na indirect 0.1 . . . . . 35006 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 35006 _Chem_shift_reference.ID 2 _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 carbons' . . . . ppm 78 na indirect 0.25 . . . . . 35006 2 H 1 water protons . . . . ppm 4.80 internal direct 1.0 . . . . . 35006 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID 35006 _Chem_shift_reference.ID 3 _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 carbons' . . . . ppm 78 na indirect 0.25 . . . . . 35006 3 H 1 water protons . . . . ppm 4.80 internal direct 1.0 . . . . . 35006 3 stop_ save_ save_chem_shift_reference_4 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_4 _Chem_shift_reference.Entry_ID 35006 _Chem_shift_reference.ID 4 _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 H 1 water protons . . . . ppm 4.80 internal direct 1.0 . . . . . 35006 4 stop_ save_ save_chem_shift_reference_5 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_5 _Chem_shift_reference.Entry_ID 35006 _Chem_shift_reference.ID 5 _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 H 1 water protons . . . . ppm 4.80 internal direct 1.0 . . . . . 35006 5 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35006 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 35006 1 2 '2D 1H-13C HSQC' . . . 35006 1 3 '2D 1H-1H TOCSY' . . . 35006 1 4 '2D 1H-1H ROESY' . . . 35006 1 5 '2D 1H-13C HSQC-TOCSY' . . . 35006 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID '13C isotope effect' 'all 13C' 13 78 0.02 35006 1 '15N isotope effect' 'all 15N' 15 117 0.02 35006 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 ALA HA H 1 4.018 0.00 . 1 . . . . A 1 ALA HA . 35006 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.479 0.00 . 1 . . . . A 1 ALA HB1 . 35006 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.479 0.00 . 1 . . . . A 1 ALA HB2 . 35006 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.479 0.00 . 1 . . . . A 1 ALA HB3 . 35006 1 5 . 1 . 1 1 1 ALA CA C 13 51.478 0.00 . 1 . . . . A 1 ALA CA . 35006 1 6 . 1 . 1 1 1 ALA CB C 13 19.164 0.00 . 1 . . . . A 1 ALA CB . 35006 1 7 . 1 . 1 2 2 TYR H H 1 8.610 0.00 . 1 . . . . A 2 TYR H . 35006 1 8 . 1 . 1 2 2 TYR HA H 1 4.534 0.00 . 1 . . . . A 2 TYR HA . 35006 1 9 . 1 . 1 2 2 TYR HB2 H 1 2.989 0.01 . 2 . . . . A 2 TYR HB2 . 35006 1 10 . 1 . 1 2 2 TYR HB3 H 1 2.989 0.01 . 2 . . . . A 2 TYR HB3 . 35006 1 11 . 1 . 1 2 2 TYR HD1 H 1 7.129 0.01 . 3 . . . . A 2 TYR HD1 . 35006 1 12 . 1 . 1 2 2 TYR HD2 H 1 7.129 0.01 . 3 . . . . A 2 TYR HD2 . 35006 1 13 . 1 . 1 2 2 TYR HE1 H 1 6.824 0.01 . 3 . . . . A 2 TYR HE1 . 35006 1 14 . 1 . 1 2 2 TYR HE2 H 1 6.824 0.01 . 3 . . . . A 2 TYR HE2 . 35006 1 15 . 1 . 1 2 2 TYR CA C 13 58.153 0.00 . 1 . . . . A 2 TYR CA . 35006 1 16 . 1 . 1 2 2 TYR CB C 13 38.757 0.00 . 1 . . . . A 2 TYR CB . 35006 1 17 . 1 . 1 2 2 TYR CD1 C 13 133.403 0.00 . 3 . . . . A 2 TYR CD1 . 35006 1 18 . 1 . 1 2 2 TYR CD2 C 13 133.403 0.00 . 3 . . . . A 2 TYR CD2 . 35006 1 19 . 1 . 1 2 2 TYR CE1 C 13 118.295 0.00 . 3 . . . . A 2 TYR CE1 . 35006 1 20 . 1 . 1 2 2 TYR CE2 C 13 118.295 0.00 . 3 . . . . A 2 TYR CE2 . 35006 1 21 . 1 . 1 2 2 TYR N N 15 120.582 0.00 . 1 . . . . A 2 TYR N . 35006 1 22 . 1 . 1 3 3 ALA H H 1 8.353 0.01 . 1 . . . . A 3 ALA H . 35006 1 23 . 1 . 1 3 3 ALA HA H 1 4.252 0.01 . 1 . . . . A 3 ALA HA . 35006 1 24 . 1 . 1 3 3 ALA HB1 H 1 1.319 0.01 . 1 . . . . A 3 ALA HB1 . 35006 1 25 . 1 . 1 3 3 ALA HB2 H 1 1.319 0.01 . 1 . . . . A 3 ALA HB2 . 35006 1 26 . 1 . 1 3 3 ALA HB3 H 1 1.319 0.01 . 1 . . . . A 3 ALA HB3 . 35006 1 27 . 1 . 1 3 3 ALA CA C 13 52.220 0.00 . 1 . . . . A 3 ALA CA . 35006 1 28 . 1 . 1 3 3 ALA CB C 13 19.264 0.00 . 1 . . . . A 3 ALA CB . 35006 1 29 . 1 . 1 3 3 ALA N N 15 126.311 0.00 . 1 . . . . A 3 ALA N . 35006 1 30 . 1 . 1 4 4 ASP H H 1 8.267 0.00 . 1 . . . . A 4 ASP H . 35006 1 31 . 1 . 1 4 4 ASP HA H 1 4.628 0.00 . 1 . . . . A 4 ASP HA . 35006 1 32 . 1 . 1 4 4 ASP HB2 H 1 2.823 0.01 . . . . . . A 4 ASP HB2 . 35006 1 33 . 1 . 1 4 4 ASP HB3 H 1 2.764 0.01 . . . . . . A 4 ASP HB3 . 35006 1 34 . 1 . 1 4 4 ASP CA C 13 53.312 0.00 . 1 . . . . A 4 ASP CA . 35006 1 35 . 1 . 1 4 4 ASP CB C 13 39.243 0.00 . 1 . . . . A 4 ASP CB . 35006 1 36 . 1 . 1 4 4 ASP N N 15 119.086 0.00 . 1 . . . . A 4 ASP N . 35006 1 37 . 1 . 1 5 5 SER H H 1 8.363 0.00 . 1 . . . . A 5 SER H . 35006 1 38 . 1 . 1 5 5 SER HA H 1 4.466 0.00 . 1 . . . . A 5 SER HA . 35006 1 39 . 1 . 1 5 5 SER HB2 H 1 3.946 0.01 . . . . . . A 5 SER HB2 . 35006 1 40 . 1 . 1 5 5 SER HB3 H 1 3.861 0.01 . . . . . . A 5 SER HB3 . 35006 1 41 . 1 . 1 5 5 SER CA C 13 58.615 0.00 . 1 . . . . A 5 SER CA . 35006 1 42 . 1 . 1 5 5 SER CB C 13 63.662 0.00 . 1 . . . . A 5 SER CB . 35006 1 43 . 1 . 1 5 5 SER N N 15 116.853 0.00 . 1 . . . . A 5 SER N . 35006 1 44 . 1 . 1 6 6 THR H H 1 8.232 0.01 . 1 . . . . A 6 THR H . 35006 1 45 . 1 . 1 6 6 THR HA H 1 4.308 0.01 . 1 . . . . A 6 THR HA . 35006 1 46 . 1 . 1 6 6 THR HB H 1 4.273 0.00 . 1 . . . . A 6 THR HB . 35006 1 47 . 1 . 1 6 6 THR HG21 H 1 1.194 0.00 . 1 . . . . A 6 THR HG21 . 35006 1 48 . 1 . 1 6 6 THR HG22 H 1 1.194 0.00 . 1 . . . . A 6 THR HG22 . 35006 1 49 . 1 . 1 6 6 THR HG23 H 1 1.194 0.00 . 1 . . . . A 6 THR HG23 . 35006 1 50 . 1 . 1 6 6 THR CA C 13 62.367 0.00 . 1 . . . . A 6 THR CA . 35006 1 51 . 1 . 1 6 6 THR CB C 13 69.587 0.00 . 1 . . . . A 6 THR CB . 35006 1 52 . 1 . 1 6 6 THR CG2 C 13 21.502 0.00 . 1 . . . . A 6 THR CG2 . 35006 1 53 . 1 . 1 6 6 THR N N 15 114.559 0.00 . 1 . . . . A 6 THR N . 35006 1 54 . 1 . 1 7 7 ALA H H 1 8.252 0.00 . 1 . . . . A 7 ALA H . 35006 1 55 . 1 . 1 7 7 ALA HA H 1 4.305 0.01 . 1 . . . . A 7 ALA HA . 35006 1 56 . 1 . 1 7 7 ALA HB1 H 1 1.397 0.00 . 1 . . . . A 7 ALA HB1 . 35006 1 57 . 1 . 1 7 7 ALA HB2 H 1 1.397 0.00 . 1 . . . . A 7 ALA HB2 . 35006 1 58 . 1 . 1 7 7 ALA HB3 H 1 1.397 0.00 . 1 . . . . A 7 ALA HB3 . 35006 1 59 . 1 . 1 7 7 ALA CA C 13 52.973 0.00 . 1 . . . . A 7 ALA CA . 35006 1 60 . 1 . 1 7 7 ALA CB C 13 18.795 0.00 . 1 . . . . A 7 ALA CB . 35006 1 61 . 1 . 1 7 7 ALA N N 15 125.997 0.00 . 1 . . . . A 7 ALA N . 35006 1 62 . 1 . 1 8 8 SER H H 1 8.229 0.00 . 1 . . . . A 8 SER H . 35006 1 63 . 1 . 1 8 8 SER HA H 1 4.345 0.00 . 1 . . . . A 8 SER HA . 35006 1 64 . 1 . 1 8 8 SER HB2 H 1 3.876 0.01 . 2 . . . . A 8 SER HB2 . 35006 1 65 . 1 . 1 8 8 SER HB3 H 1 3.876 0.01 . 2 . . . . A 8 SER HB3 . 35006 1 66 . 1 . 1 8 8 SER CA C 13 58.695 0.00 . 1 . . . . A 8 SER CA . 35006 1 67 . 1 . 1 8 8 SER CB C 13 63.635 0.00 . 1 . . . . A 8 SER CB . 35006 1 68 . 1 . 1 8 8 SER N N 15 115.569 0.00 . 1 . . . . A 8 SER N . 35006 1 69 . 1 . 1 9 9 GLY H H 1 8.295 0.00 . 1 . . . . A 9 GLY H . 35006 1 70 . 1 . 1 9 9 GLY HA2 H 1 3.905 0.01 . 2 . . . . A 9 GLY HA2 . 35006 1 71 . 1 . 1 9 9 GLY HA3 H 1 3.905 0.01 . 2 . . . . A 9 GLY HA3 . 35006 1 72 . 1 . 1 9 9 GLY CA C 13 45.407 0.00 . 1 . . . . A 9 GLY CA . 35006 1 73 . 1 . 1 9 9 GLY N N 15 110.593 0.00 . 1 . . . . A 9 GLY N . 35006 1 74 . 1 . 1 10 10 ARG H H 1 8.234 0.01 . 1 . . . . A 10 ARG H . 35006 1 75 . 1 . 1 10 10 ARG HA H 1 4.247 0.01 . 1 . . . . A 10 ARG HA . 35006 1 76 . 1 . 1 10 10 ARG HB2 H 1 1.786 0.04 . . . . . . A 10 ARG HB2 . 35006 1 77 . 1 . 1 10 10 ARG HB3 H 1 1.753 0.04 . . . . . . A 10 ARG HB3 . 35006 1 78 . 1 . 1 10 10 ARG HG2 H 1 1.612 0.01 . 2 . . . . A 10 ARG HG2 . 35006 1 79 . 1 . 1 10 10 ARG HG3 H 1 1.612 0.01 . 2 . . . . A 10 ARG HG3 . 35006 1 80 . 1 . 1 10 10 ARG HD2 H 1 3.144 0.01 . 2 . . . . A 10 ARG HD2 . 35006 1 81 . 1 . 1 10 10 ARG HD3 H 1 3.144 0.01 . 2 . . . . A 10 ARG HD3 . 35006 1 82 . 1 . 1 10 10 ARG HE H 1 7.142 0.01 . 1 . . . . A 10 ARG HE . 35006 1 83 . 1 . 1 10 10 ARG CA C 13 56.232 0.00 . 1 . . . . A 10 ARG CA . 35006 1 84 . 1 . 1 10 10 ARG CB C 13 30.602 0.02 . 1 . . . . A 10 ARG CB . 35006 1 85 . 1 . 1 10 10 ARG CG C 13 27.230 0.00 . 1 . . . . A 10 ARG CG . 35006 1 86 . 1 . 1 10 10 ARG CD C 13 43.197 0.00 . 1 . . . . A 10 ARG CD . 35006 1 87 . 1 . 1 10 10 ARG N N 15 122.073 0.00 . 1 . . . . A 10 ARG N . 35006 1 88 . 1 . 1 10 10 ARG NE N 15 119.616 0.00 . 1 . . . . A 10 ARG NE . 35006 1 89 . 1 . 1 11 11 TRP H H 1 8.100 0.00 . 1 . . . . A 11 TRP H . 35006 1 90 . 1 . 1 11 11 TRP HA H 1 4.715 0.00 . 1 . . . . A 11 TRP HA . 35006 1 91 . 1 . 1 11 11 TRP HB2 H 1 3.356 0.01 . . . . . . A 11 TRP HB2 . 35006 1 92 . 1 . 1 11 11 TRP HB3 H 1 3.226 0.01 . . . . . . A 11 TRP HB3 . 35006 1 93 . 1 . 1 11 11 TRP HD1 H 1 7.244 0.01 . 1 . . . . A 11 TRP HD1 . 35006 1 94 . 1 . 1 11 11 TRP HE1 H 1 10.129 0.00 . 1 . . . . A 11 TRP HE1 . 35006 1 95 . 1 . 1 11 11 TRP HE3 H 1 7.593 0.00 . 1 . . . . A 11 TRP HE3 . 35006 1 96 . 1 . 1 11 11 TRP HZ2 H 1 7.469 0.01 . 1 . . . . A 11 TRP HZ2 . 35006 1 97 . 1 . 1 11 11 TRP HZ3 H 1 7.130 0.01 . 1 . . . . A 11 TRP HZ3 . 35006 1 98 . 1 . 1 11 11 TRP HH2 H 1 7.205 0.00 . 1 . . . . A 11 TRP HH2 . 35006 1 99 . 1 . 1 11 11 TRP CA C 13 57.188 0.00 . 1 . . . . A 11 TRP CA . 35006 1 100 . 1 . 1 11 11 TRP CB C 13 29.325 0.02 . 1 . . . . A 11 TRP CB . 35006 1 101 . 1 . 1 11 11 TRP CD1 C 13 127.095 0.00 . 1 . . . . A 11 TRP CD1 . 35006 1 102 . 1 . 1 11 11 TRP CE3 C 13 121.066 0.00 . 1 . . . . A 11 TRP CE3 . 35006 1 103 . 1 . 1 11 11 TRP CZ2 C 13 114.635 0.00 . 1 . . . . A 11 TRP CZ2 . 35006 1 104 . 1 . 1 11 11 TRP CZ3 C 13 122.184 0.00 . 1 . . . . A 11 TRP CZ3 . 35006 1 105 . 1 . 1 11 11 TRP CH2 C 13 124.763 0.00 . 1 . . . . A 11 TRP CH2 . 35006 1 106 . 1 . 1 11 11 TRP N N 15 120.727 0.00 . 1 . . . . A 11 TRP N . 35006 1 107 . 1 . 1 11 11 TRP NE1 N 15 129.235 0.00 . 1 . . . . A 11 TRP NE1 . 35006 1 108 . 1 . 1 12 12 SER H H 1 7.967 0.00 . 1 . . . . A 12 SER H . 35006 1 109 . 1 . 1 12 12 SER HA H 1 4.314 0.00 . 1 . . . . A 12 SER HA . 35006 1 110 . 1 . 1 12 12 SER HB2 H 1 3.781 0.01 . 2 . . . . A 12 SER HB2 . 35006 1 111 . 1 . 1 12 12 SER HB3 H 1 3.781 0.01 . 2 . . . . A 12 SER HB3 . 35006 1 112 . 1 . 1 12 12 SER CA C 13 58.433 0.00 . 1 . . . . A 12 SER CA . 35006 1 113 . 1 . 1 12 12 SER CB C 13 63.751 0.00 . 1 . . . . A 12 SER CB . 35006 1 114 . 1 . 1 12 12 SER N N 15 116.976 0.00 . 1 . . . . A 12 SER N . 35006 1 115 . 1 . 1 13 13 ARG H H 1 8.213 0.01 . 1 . . . . A 13 ARG H . 35006 1 116 . 1 . 1 13 13 ARG HA H 1 4.253 0.01 . 1 . . . . A 13 ARG HA . 35006 1 117 . 1 . 1 13 13 ARG HB2 H 1 1.787 0.04 . . . . . . A 13 ARG HB2 . 35006 1 118 . 1 . 1 13 13 ARG HB3 H 1 1.751 0.04 . . . . . . A 13 ARG HB3 . 35006 1 119 . 1 . 1 13 13 ARG HG2 H 1 1.609 0.01 . 2 . . . . A 13 ARG HG2 . 35006 1 120 . 1 . 1 13 13 ARG HG3 H 1 1.609 0.01 . 2 . . . . A 13 ARG HG3 . 35006 1 121 . 1 . 1 13 13 ARG HD2 H 1 3.145 0.02 . 2 . . . . A 13 ARG HD2 . 35006 1 122 . 1 . 1 13 13 ARG HD3 H 1 3.145 0.02 . 2 . . . . A 13 ARG HD3 . 35006 1 123 . 1 . 1 13 13 ARG HE H 1 7.141 0.01 . 1 . . . . A 13 ARG HE . 35006 1 124 . 1 . 1 13 13 ARG CA C 13 56.232 0.00 . 1 . . . . A 13 ARG CA . 35006 1 125 . 1 . 1 13 13 ARG CB C 13 30.602 0.02 . 1 . . . . A 13 ARG CB . 35006 1 126 . 1 . 1 13 13 ARG CG C 13 27.230 0.00 . 1 . . . . A 13 ARG CG . 35006 1 127 . 1 . 1 13 13 ARG CD C 13 43.204 0.00 . 1 . . . . A 13 ARG CD . 35006 1 128 . 1 . 1 13 13 ARG N N 15 121.773 0.00 . 1 . . . . A 13 ARG N . 35006 1 129 . 1 . 1 13 13 ARG NE N 15 119.616 0.00 . 1 . . . . A 13 ARG NE . 35006 1 130 . 1 . 1 14 14 ARG H H 1 8.324 0.00 . 1 . . . . A 14 ARG H . 35006 1 131 . 1 . 1 14 14 ARG HA H 1 4.245 0.01 . 1 . . . . A 14 ARG HA . 35006 1 132 . 1 . 1 14 14 ARG HB2 H 1 1.784 0.05 . . . . . . A 14 ARG HB2 . 35006 1 133 . 1 . 1 14 14 ARG HB3 H 1 1.751 0.05 . . . . . . A 14 ARG HB3 . 35006 1 134 . 1 . 1 14 14 ARG HG2 H 1 1.392 0.00 . 2 . . . . A 14 ARG HG2 . 35006 1 135 . 1 . 1 14 14 ARG HG3 H 1 1.392 0.00 . 2 . . . . A 14 ARG HG3 . 35006 1 136 . 1 . 1 14 14 ARG HD2 H 1 3.147 0.06 . 2 . . . . A 14 ARG HD2 . 35006 1 137 . 1 . 1 14 14 ARG HD3 H 1 3.147 0.06 . 2 . . . . A 14 ARG HD3 . 35006 1 138 . 1 . 1 14 14 ARG HE H 1 7.193 0.00 . 1 . . . . A 14 ARG HE . 35006 1 139 . 1 . 1 14 14 ARG CA C 13 56.232 0.00 . 1 . . . . A 14 ARG CA . 35006 1 140 . 1 . 1 14 14 ARG CB C 13 33.069 0.03 . 1 . . . . A 14 ARG CB . 35006 1 141 . 1 . 1 14 14 ARG CG C 13 29.050 0.00 . 1 . . . . A 14 ARG CG . 35006 1 142 . 1 . 1 14 14 ARG CD C 13 41.807 0.00 . 1 . . . . A 14 ARG CD . 35006 1 143 . 1 . 1 14 14 ARG N N 15 123.237 0.00 . 1 . . . . A 14 ARG N . 35006 1 144 . 1 . 1 14 14 ARG NE N 15 119.695 0.00 . 1 . . . . A 14 ARG NE . 35006 1 145 . 1 . 1 15 15 LYS H H 1 8.057 0.00 . 1 . . . . A 15 LYS H . 35006 1 146 . 1 . 1 15 15 LYS HA H 1 4.145 0.00 . 1 . . . . A 15 LYS HA . 35006 1 147 . 1 . 1 15 15 LYS HB2 H 1 1.576 0.01 . 2 . . . . A 15 LYS HB2 . 35006 1 148 . 1 . 1 15 15 LYS HB3 H 1 1.576 0.01 . 2 . . . . A 15 LYS HB3 . 35006 1 149 . 1 . 1 15 15 LYS HG2 H 1 1.297 0.00 . 2 . . . . A 15 LYS HG2 . 35006 1 150 . 1 . 1 15 15 LYS HG3 H 1 1.297 0.00 . 2 . . . . A 15 LYS HG3 . 35006 1 151 . 1 . 1 15 15 LYS HE2 H 1 2.989 0.00 . 2 . . . . A 15 LYS HE2 . 35006 1 152 . 1 . 1 15 15 LYS HE3 H 1 2.989 0.00 . 2 . . . . A 15 LYS HE3 . 35006 1 153 . 1 . 1 15 15 LYS HZ1 H 1 7.019 0.00 . 1 . . . . A 15 LYS HZ1 . 35006 1 154 . 1 . 1 15 15 LYS HZ2 H 1 7.019 0.00 . 1 . . . . A 15 LYS HZ2 . 35006 1 155 . 1 . 1 15 15 LYS HZ3 H 1 7.019 0.00 . 1 . . . . A 15 LYS HZ3 . 35006 1 156 . 1 . 1 15 15 LYS CA C 13 56.803 0.00 . 1 . . . . A 15 LYS CA . 35006 1 157 . 1 . 1 15 15 LYS CB C 13 30.309 0.00 . 1 . . . . A 15 LYS CB . 35006 1 158 . 1 . 1 15 15 LYS CG C 13 26.727 0.00 . 1 . . . . A 15 LYS CG . 35006 1 159 . 1 . 1 15 15 LYS CE C 13 43.194 0.00 . 1 . . . . A 15 LYS CE . 35006 1 160 . 1 . 1 15 15 LYS N N 15 120.589 0.00 . 1 . . . . A 15 LYS N . 35006 1 161 . 1 . 1 15 15 LYS NZ N 15 119.650 0.00 . 1 . . . . A 15 LYS NZ . 35006 1 162 . 1 . 1 16 16 ALA H H 1 8.268 0.00 . 1 . . . . A 16 ALA H . 35006 1 163 . 1 . 1 16 16 ALA HA H 1 4.260 0.01 . 1 . . . . A 16 ALA HA . 35006 1 164 . 1 . 1 16 16 ALA HB1 H 1 1.355 0.01 . 1 . . . . A 16 ALA HB1 . 35006 1 165 . 1 . 1 16 16 ALA HB2 H 1 1.355 0.01 . 1 . . . . A 16 ALA HB2 . 35006 1 166 . 1 . 1 16 16 ALA HB3 H 1 1.355 0.01 . 1 . . . . A 16 ALA HB3 . 35006 1 167 . 1 . 1 16 16 ALA CA C 13 52.220 0.00 . 1 . . . . A 16 ALA CA . 35006 1 168 . 1 . 1 16 16 ALA CB C 13 19.183 0.00 . 1 . . . . A 16 ALA CB . 35006 1 169 . 1 . 1 16 16 ALA N N 15 125.480 0.00 . 1 . . . . A 16 ALA N . 35006 1 170 . 1 . 1 17 17 LEU H H 1 8.212 0.01 . 1 . . . . A 17 LEU H . 35006 1 171 . 1 . 1 17 17 LEU HA H 1 4.299 0.01 . 1 . . . . A 17 LEU HA . 35006 1 172 . 1 . 1 17 17 LEU HB2 H 1 1.584 0.01 . 2 . . . . A 17 LEU HB2 . 35006 1 173 . 1 . 1 17 17 LEU HB3 H 1 1.584 0.01 . 2 . . . . A 17 LEU HB3 . 35006 1 174 . 1 . 1 17 17 LEU HG H 1 1.592 0.02 . 1 . . . . A 17 LEU HG . 35006 1 175 . 1 . 1 17 17 LEU HD11 H 1 0.863 0.00 . 2 . . . . A 17 LEU HD11 . 35006 1 176 . 1 . 1 17 17 LEU HD12 H 1 0.863 0.00 . 2 . . . . A 17 LEU HD12 . 35006 1 177 . 1 . 1 17 17 LEU HD13 H 1 0.863 0.00 . 2 . . . . A 17 LEU HD13 . 35006 1 178 . 1 . 1 17 17 LEU HD21 H 1 0.863 0.00 . 2 . . . . A 17 LEU HD21 . 35006 1 179 . 1 . 1 17 17 LEU HD22 H 1 0.863 0.00 . 2 . . . . A 17 LEU HD22 . 35006 1 180 . 1 . 1 17 17 LEU HD23 H 1 0.863 0.00 . 2 . . . . A 17 LEU HD23 . 35006 1 181 . 1 . 1 17 17 LEU CA C 13 54.991 0.00 . 1 . . . . A 17 LEU CA . 35006 1 182 . 1 . 1 17 17 LEU CB C 13 42.037 0.00 . 1 . . . . A 17 LEU CB . 35006 1 183 . 1 . 1 17 17 LEU CG C 13 26.967 0.00 . 1 . . . . A 17 LEU CG . 35006 1 184 . 1 . 1 17 17 LEU CD1 C 13 23.351 0.00 . . . . . . A 17 LEU CD1 . 35006 1 185 . 1 . 1 17 17 LEU CD2 C 13 23.421 0.00 . . . . . . A 17 LEU CD2 . 35006 1 186 . 1 . 1 17 17 LEU N N 15 122.649 0.00 . 1 . . . . A 17 LEU N . 35006 1 187 . 1 . 1 18 18 LEU H H 1 8.150 0.00 . 1 . . . . A 18 LEU H . 35006 1 188 . 1 . 1 18 18 LEU HA H 1 4.646 0.00 . 1 . . . . A 18 LEU HA . 35006 1 189 . 1 . 1 18 18 LEU HB2 H 1 1.597 0.01 . 2 . . . . A 18 LEU HB2 . 35006 1 190 . 1 . 1 18 18 LEU HB3 H 1 1.597 0.01 . 2 . . . . A 18 LEU HB3 . 35006 1 191 . 1 . 1 18 18 LEU HG H 1 1.591 0.01 . 1 . . . . A 18 LEU HG . 35006 1 192 . 1 . 1 18 18 LEU HD11 H 1 0.914 0.00 . 2 . . . . A 18 LEU HD11 . 35006 1 193 . 1 . 1 18 18 LEU HD12 H 1 0.914 0.00 . 2 . . . . A 18 LEU HD12 . 35006 1 194 . 1 . 1 18 18 LEU HD13 H 1 0.914 0.00 . 2 . . . . A 18 LEU HD13 . 35006 1 195 . 1 . 1 18 18 LEU HD21 H 1 0.914 0.00 . 2 . . . . A 18 LEU HD21 . 35006 1 196 . 1 . 1 18 18 LEU HD22 H 1 0.914 0.00 . 2 . . . . A 18 LEU HD22 . 35006 1 197 . 1 . 1 18 18 LEU HD23 H 1 0.914 0.00 . 2 . . . . A 18 LEU HD23 . 35006 1 198 . 1 . 1 18 18 LEU CA C 13 52.724 0.00 . 1 . . . . A 18 LEU CA . 35006 1 199 . 1 . 1 18 18 LEU CB C 13 42.037 0.00 . 1 . . . . A 18 LEU CB . 35006 1 200 . 1 . 1 18 18 LEU CG C 13 26.967 0.00 . 1 . . . . A 18 LEU CG . 35006 1 201 . 1 . 1 18 18 LEU CD1 C 13 25.114 0.00 . . . . . . A 18 LEU CD1 . 35006 1 202 . 1 . 1 18 18 LEU CD2 C 13 23.351 0.00 . . . . . . A 18 LEU CD2 . 35006 1 203 . 1 . 1 18 18 LEU N N 15 124.555 0.00 . 1 . . . . A 18 LEU N . 35006 1 204 . 1 . 1 19 19 PRO HA H 1 4.327 0.03 . 1 . . . . A 19 PRO HA . 35006 1 205 . 1 . 1 19 19 PRO HB2 H 1 2.268 0.00 . 2 . . . . A 19 PRO HB2 . 35006 1 206 . 1 . 1 19 19 PRO HB3 H 1 2.268 0.00 . 2 . . . . A 19 PRO HB3 . 35006 1 207 . 1 . 1 19 19 PRO HG2 H 1 2.000 0.01 . 2 . . . . A 19 PRO HG2 . 35006 1 208 . 1 . 1 19 19 PRO HG3 H 1 2.000 0.01 . 2 . . . . A 19 PRO HG3 . 35006 1 209 . 1 . 1 19 19 PRO HD2 H 1 3.767 0.00 . . . . . . A 19 PRO HD2 . 35006 1 210 . 1 . 1 19 19 PRO HD3 H 1 3.650 0.00 . . . . . . A 19 PRO HD3 . 35006 1 211 . 1 . 1 19 19 PRO CA C 13 63.797 0.00 . 1 . . . . A 19 PRO CA . 35006 1 212 . 1 . 1 19 19 PRO CB C 13 31.675 0.02 . 1 . . . . A 19 PRO CB . 35006 1 213 . 1 . 1 19 19 PRO CG C 13 27.270 0.00 . 1 . . . . A 19 PRO CG . 35006 1 214 . 1 . 1 19 19 PRO CD C 13 50.274 0.01 . 1 . . . . A 19 PRO CD . 35006 1 stop_ save_