data_53300 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53300 _Entry.Title ; Unbound Affitin C10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-02 _Entry.Accession_date 2025-08-02 _Entry.Last_release_date 2025-08-04 _Entry.Original_release_date 2025-08-04 _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 _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 'Unbound state of aromatic oligoamide foldamer binder Affitin C10' _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 Cameron Mackereth . D. . 0000-0002-0776-7947 53300 2 Vasily Morozov . . . . 53300 3 Ivan Huc . . . 0000-0001-7036-9696 53300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 53300 '15N chemical shifts' 47 53300 '1H chemical shifts' 91 53300 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 . . 2026-08-13 . original BMRB . 53300 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53317 'q12-bound C10' 53300 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53300 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s41557-026-02222-6 _Citation.Full_citation . _Citation.Title ; A protein-foldamer supramolecular synthon for self-assembled hybrid architectures ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cameron Mackereth . D. . . 53300 1 2 Vasily Morozov . . . . 53300 1 3 Ivan Huc . . . . 53300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53300 _Assembly.ID 1 _Assembly.Name 'Affintin C10' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'Affitin C10' 1 $entity_1 . . yes native no yes . . 'Monomer-dimer equilibrium' 53300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53300 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPVKVKFKYKGEEKEVDTSK ITHVFRHGKLVVFYYDDNGK TGHGLVPEKDAPKELLDMLA RAEREK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . GLY . 53300 1 2 . PRO . 53300 1 3 . VAL . 53300 1 4 . LYS . 53300 1 5 . VAL . 53300 1 6 . LYS . 53300 1 7 . PHE . 53300 1 8 . LYS . 53300 1 9 . TYR . 53300 1 10 . LYS . 53300 1 11 . GLY . 53300 1 12 . GLU . 53300 1 13 . GLU . 53300 1 14 . LYS . 53300 1 15 . GLU . 53300 1 16 . VAL . 53300 1 17 . ASP . 53300 1 18 . THR . 53300 1 19 . SER . 53300 1 20 . LYS . 53300 1 21 . ILE . 53300 1 22 . THR . 53300 1 23 . HIS . 53300 1 24 . VAL . 53300 1 25 . PHE . 53300 1 26 . ARG . 53300 1 27 . HIS . 53300 1 28 . GLY . 53300 1 29 . LYS . 53300 1 30 . LEU . 53300 1 31 . VAL . 53300 1 32 . VAL . 53300 1 33 . PHE . 53300 1 34 . TYR . 53300 1 35 . TYR . 53300 1 36 . ASP . 53300 1 37 . ASP . 53300 1 38 . ASN . 53300 1 39 . GLY . 53300 1 40 . LYS . 53300 1 41 . THR . 53300 1 42 . GLY . 53300 1 43 . HIS . 53300 1 44 . GLY . 53300 1 45 . LEU . 53300 1 46 . VAL . 53300 1 47 . PRO . 53300 1 48 . GLU . 53300 1 49 . LYS . 53300 1 50 . ASP . 53300 1 51 . ALA . 53300 1 52 . PRO . 53300 1 53 . LYS . 53300 1 54 . GLU . 53300 1 55 . LEU . 53300 1 56 . LEU . 53300 1 57 . ASP . 53300 1 58 . MET . 53300 1 59 . LEU . 53300 1 60 . ALA . 53300 1 61 . ARG . 53300 1 62 . ALA . 53300 1 63 . GLU . 53300 1 64 . ARG . 53300 1 65 . GLU . 53300 1 66 . LYS . 53300 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 . GLY 1 1 53300 1 . PRO 2 2 53300 1 . VAL 3 3 53300 1 . LYS 4 4 53300 1 . VAL 5 5 53300 1 . LYS 6 6 53300 1 . PHE 7 7 53300 1 . LYS 8 8 53300 1 . TYR 9 9 53300 1 . LYS 10 10 53300 1 . GLY 11 11 53300 1 . GLU 12 12 53300 1 . GLU 13 13 53300 1 . LYS 14 14 53300 1 . GLU 15 15 53300 1 . VAL 16 16 53300 1 . ASP 17 17 53300 1 . THR 18 18 53300 1 . SER 19 19 53300 1 . LYS 20 20 53300 1 . ILE 21 21 53300 1 . THR 22 22 53300 1 . HIS 23 23 53300 1 . VAL 24 24 53300 1 . PHE 25 25 53300 1 . ARG 26 26 53300 1 . HIS 27 27 53300 1 . GLY 28 28 53300 1 . LYS 29 29 53300 1 . LEU 30 30 53300 1 . VAL 31 31 53300 1 . VAL 32 32 53300 1 . PHE 33 33 53300 1 . TYR 34 34 53300 1 . TYR 35 35 53300 1 . ASP 36 36 53300 1 . ASP 37 37 53300 1 . ASN 38 38 53300 1 . GLY 39 39 53300 1 . LYS 40 40 53300 1 . THR 41 41 53300 1 . GLY 42 42 53300 1 . HIS 43 43 53300 1 . GLY 44 44 53300 1 . LEU 45 45 53300 1 . VAL 46 46 53300 1 . PRO 47 47 53300 1 . GLU 48 48 53300 1 . LYS 49 49 53300 1 . ASP 50 50 53300 1 . ALA 51 51 53300 1 . PRO 52 52 53300 1 . LYS 53 53 53300 1 . GLU 54 54 53300 1 . LEU 55 55 53300 1 . LEU 56 56 53300 1 . ASP 57 57 53300 1 . MET 58 58 53300 1 . LEU 59 59 53300 1 . ALA 60 60 53300 1 . ARG 61 61 53300 1 . ALA 62 62 53300 1 . GLU 63 63 53300 1 . ARG 64 64 53300 1 . GLU 65 65 53300 1 . LYS 66 66 53300 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53300 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'Protein selected against a synthetic aromatic oligoamide foldamer' 53300 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53300 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pMALc5e . . . 53300 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53300 _Sample.ID 1 _Sample.Name 'H2O sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Affitin C10' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 270 . . uM . . . . 53300 1 2 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 53300 1 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 53300 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53300 1 5 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 53300 1 6 DMSO '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 53300 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 53300 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 156 . mM 53300 1 pH 7.4 . pH 53300 1 pressure 1 . atm 53300 1 temperature 298 . K 53300 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53300 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53300 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53300 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53300 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53300 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'powered by Sparky 3.190' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53300 3 'data analysis' . 53300 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 53300 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details 'CP TCI 800S6 H-C/N-D-05 Z P' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53300 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53300 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . hsqcfpf3gpphwg 53300 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . hncogpwg3d 53300 1 4 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . hncacogpwg3d 53300 1 5 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . hncagpwg3d 53300 1 6 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . cbcaconhgpwg3d 53300 1 7 '3D HACACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . haconhgpwg3d 53300 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 53300 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_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 0.000 internal indirect 0.251449530 . . . . . 53300 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 53300 1 N 15 TSP 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 53300 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 53300 1 3 '3D HNCO' . . . 53300 1 4 '3D HNCACO' . . . 53300 1 5 '3D HNCA' . . . 53300 1 6 '3D CBCACONH' . . . 53300 1 7 '3D HACACONH' . . . 53300 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 1 $software_1 . . 53300 1 2 $software_2 . . 53300 1 3 $software_3 . . 53300 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 2 2 PRO HA H 1 4.419 0.02 . 1 . . . . . 2 P HA . 53300 1 2 . 1 . 1 2 2 PRO C C 13 176.536 0.2 . 1 . . . . . 2 P C . 53300 1 3 . 1 . 1 2 2 PRO CA C 13 63.072 0.2 . 1 . . . . . 2 P CA . 53300 1 4 . 1 . 1 2 2 PRO CB C 13 32.586 0.2 . 1 . . . . . 2 P CB . 53300 1 5 . 1 . 1 3 3 VAL H H 1 8.453 0.02 . 1 . . . . . 3 V H . 53300 1 6 . 1 . 1 3 3 VAL HA H 1 4.206 0.02 . 1 . . . . . 3 V HA . 53300 1 7 . 1 . 1 3 3 VAL C C 13 175.383 0.2 . 1 . . . . . 3 V C . 53300 1 8 . 1 . 1 3 3 VAL CA C 13 61.843 0.2 . 1 . . . . . 3 V CA . 53300 1 9 . 1 . 1 3 3 VAL CB C 13 33.483 0.2 . 1 . . . . . 3 V CB . 53300 1 10 . 1 . 1 3 3 VAL N N 15 121.572 0.2 . 1 . . . . . 3 V N . 53300 1 11 . 1 . 1 4 4 LYS H H 1 8.391 0.02 . 1 . . . . . 4 K H . 53300 1 12 . 1 . 1 4 4 LYS HA H 1 4.818 0.02 . 1 . . . . . 4 K HA . 53300 1 13 . 1 . 1 4 4 LYS C C 13 175.906 0.2 . 1 . . . . . 4 K C . 53300 1 14 . 1 . 1 4 4 LYS CA C 13 54.525 0.2 . 1 . . . . . 4 K CA . 53300 1 15 . 1 . 1 4 4 LYS CB C 13 34.118 0.2 . 1 . . . . . 4 K CB . 53300 1 16 . 1 . 1 4 4 LYS N N 15 123.675 0.2 . 1 . . . . . 4 K N . 53300 1 17 . 1 . 1 5 5 VAL H H 1 8.825 0.02 . 1 . . . . . 5 V H . 53300 1 18 . 1 . 1 5 5 VAL HA H 1 4.112 0.02 . 1 . . . . . 5 V HA . 53300 1 19 . 1 . 1 5 5 VAL C C 13 174.234 0.2 . 1 . . . . . 5 V C . 53300 1 20 . 1 . 1 5 5 VAL CA C 13 61.161 0.2 . 1 . . . . . 5 V CA . 53300 1 21 . 1 . 1 5 5 VAL CB C 13 33.008 0.2 . 1 . . . . . 5 V CB . 53300 1 22 . 1 . 1 5 5 VAL N N 15 122.134 0.2 . 1 . . . . . 5 V N . 53300 1 23 . 1 . 1 6 6 LYS H H 1 8.486 0.02 . 1 . . . . . 6 K H . 53300 1 24 . 1 . 1 6 6 LYS HA H 1 5.271 0.02 . 1 . . . . . 6 K HA . 53300 1 25 . 1 . 1 6 6 LYS C C 13 175.812 0.2 . 1 . . . . . 6 K C . 53300 1 26 . 1 . 1 6 6 LYS CA C 13 55.317 0.2 . 1 . . . . . 6 K CA . 53300 1 27 . 1 . 1 6 6 LYS CB C 13 33.829 0.2 . 1 . . . . . 6 K CB . 53300 1 28 . 1 . 1 6 6 LYS N N 15 127.945 0.2 . 1 . . . . . 6 K N . 53300 1 29 . 1 . 1 7 7 PHE H H 1 8.738 0.02 . 1 . . . . . 7 F H . 53300 1 30 . 1 . 1 7 7 PHE HA H 1 5.047 0.02 . 1 . . . . . 7 F HA . 53300 1 31 . 1 . 1 7 7 PHE C C 13 171.923 0.2 . 1 . . . . . 7 F C . 53300 1 32 . 1 . 1 7 7 PHE CA C 13 55.653 0.2 . 1 . . . . . 7 F CA . 53300 1 33 . 1 . 1 7 7 PHE CB C 13 40.102 0.2 . 1 . . . . . 7 F CB . 53300 1 34 . 1 . 1 7 7 PHE N N 15 120.554 0.2 . 1 . . . . . 7 F N . 53300 1 35 . 1 . 1 8 8 LYS H H 1 8.75 0.02 . 1 . . . . . 8 K H . 53300 1 36 . 1 . 1 8 8 LYS C C 13 176.294 0.2 . 1 . . . . . 8 K C . 53300 1 37 . 1 . 1 8 8 LYS CA C 13 54.845 0.2 . 1 . . . . . 8 K CA . 53300 1 38 . 1 . 1 8 8 LYS CB C 13 34.729 0.2 . 1 . . . . . 8 K CB . 53300 1 39 . 1 . 1 8 8 LYS N N 15 119.622 0.2 . 1 . . . . . 8 K N . 53300 1 40 . 1 . 1 9 9 TYR H H 1 8.967 0.02 . 1 . . . . . 9 Y H . 53300 1 41 . 1 . 1 9 9 TYR HA H 1 4.891 0.02 . 1 . . . . . 9 Y HA . 53300 1 42 . 1 . 1 9 9 TYR C C 13 174.571 0.2 . 1 . . . . . 9 Y C . 53300 1 43 . 1 . 1 9 9 TYR CA C 13 57.744 0.2 . 1 . . . . . 9 Y CA . 53300 1 44 . 1 . 1 9 9 TYR CB C 13 41.376 0.2 . 1 . . . . . 9 Y CB . 53300 1 45 . 1 . 1 9 9 TYR N N 15 124.873 0.2 . 1 . . . . . 9 Y N . 53300 1 46 . 1 . 1 10 10 LYS H H 1 9.202 0.02 . 1 . . . . . 10 K H . 53300 1 47 . 1 . 1 10 10 LYS HA H 1 3.64 0.02 . 1 . . . . . 10 K HA . 53300 1 48 . 1 . 1 10 10 LYS C C 13 176.407 0.2 . 1 . . . . . 10 K C . 53300 1 49 . 1 . 1 10 10 LYS CA C 13 57.442 0.2 . 1 . . . . . 10 K CA . 53300 1 50 . 1 . 1 10 10 LYS CB C 13 29.98 0.2 . 1 . . . . . 10 K CB . 53300 1 51 . 1 . 1 10 10 LYS N N 15 128.313 0.2 . 1 . . . . . 10 K N . 53300 1 52 . 1 . 1 11 11 GLY H H 1 8.482 0.02 . 1 . . . . . 11 G H . 53300 1 53 . 1 . 1 11 11 GLY HA2 H 1 3.581 0.02 . 2 . . . . . 11 G HA2 . 53300 1 54 . 1 . 1 11 11 GLY HA3 H 1 4.161 0.02 . 2 . . . . . 11 G HA3 . 53300 1 55 . 1 . 1 11 11 GLY C C 13 173.547 0.2 . 1 . . . . . 11 G C . 53300 1 56 . 1 . 1 11 11 GLY CA C 13 45.27 0.2 . 1 . . . . . 11 G CA . 53300 1 57 . 1 . 1 11 11 GLY N N 15 103.931 0.2 . 1 . . . . . 11 G N . 53300 1 58 . 1 . 1 12 12 GLU H H 1 7.845 0.02 . 1 . . . . . 12 E H . 53300 1 59 . 1 . 1 12 12 GLU HA H 1 4.611 0.02 . 1 . . . . . 12 E HA . 53300 1 60 . 1 . 1 12 12 GLU C C 13 175.178 0.2 . 1 . . . . . 12 E C . 53300 1 61 . 1 . 1 12 12 GLU CA C 13 54.502 0.2 . 1 . . . . . 12 E CA . 53300 1 62 . 1 . 1 12 12 GLU CB C 13 32.49 0.2 . 1 . . . . . 12 E CB . 53300 1 63 . 1 . 1 12 12 GLU N N 15 120.804 0.2 . 1 . . . . . 12 E N . 53300 1 64 . 1 . 1 13 13 GLU H H 1 8.697 0.02 . 1 . . . . . 13 E H . 53300 1 65 . 1 . 1 13 13 GLU HA H 1 4.39 0.02 . 1 . . . . . 13 E HA . 53300 1 66 . 1 . 1 13 13 GLU C C 13 175.361 0.2 . 1 . . . . . 13 E C . 53300 1 67 . 1 . 1 13 13 GLU CA C 13 56.932 0.2 . 1 . . . . . 13 E CA . 53300 1 68 . 1 . 1 13 13 GLU CB C 13 30.309 0.2 . 1 . . . . . 13 E CB . 53300 1 69 . 1 . 1 13 13 GLU N N 15 123.551 0.2 . 1 . . . . . 13 E N . 53300 1 70 . 1 . 1 14 14 LYS H H 1 8.755 0.02 . 1 . . . . . 14 K H . 53300 1 71 . 1 . 1 14 14 LYS HA H 1 4.392 0.02 . 1 . . . . . 14 K HA . 53300 1 72 . 1 . 1 14 14 LYS C C 13 173.961 0.2 . 1 . . . . . 14 K C . 53300 1 73 . 1 . 1 14 14 LYS CA C 13 54.119 0.2 . 1 . . . . . 14 K CA . 53300 1 74 . 1 . 1 14 14 LYS CB C 13 35.829 0.2 . 1 . . . . . 14 K CB . 53300 1 75 . 1 . 1 14 14 LYS N N 15 126.524 0.2 . 1 . . . . . 14 K N . 53300 1 76 . 1 . 1 15 15 GLU H H 1 7.935 0.02 . 1 . . . . . 15 E H . 53300 1 77 . 1 . 1 15 15 GLU HA H 1 5.454 0.02 . 1 . . . . . 15 E HA . 53300 1 78 . 1 . 1 15 15 GLU C C 13 175.709 0.2 . 1 . . . . . 15 E C . 53300 1 79 . 1 . 1 15 15 GLU CA C 13 54.418 0.2 . 1 . . . . . 15 E CA . 53300 1 80 . 1 . 1 15 15 GLU CB C 13 33.705 0.2 . 1 . . . . . 15 E CB . 53300 1 81 . 1 . 1 15 15 GLU N N 15 117.346 0.2 . 1 . . . . . 15 E N . 53300 1 82 . 1 . 1 16 16 VAL H H 1 8.551 0.02 . 1 . . . . . 16 V H . 53300 1 83 . 1 . 1 16 16 VAL HA H 1 4.292 0.02 . 1 . . . . . 16 V HA . 53300 1 84 . 1 . 1 16 16 VAL C C 13 173.203 0.2 . 1 . . . . . 16 V C . 53300 1 85 . 1 . 1 16 16 VAL CA C 13 60.001 0.2 . 1 . . . . . 16 V CA . 53300 1 86 . 1 . 1 16 16 VAL CB C 13 35.755 0.2 . 1 . . . . . 16 V CB . 53300 1 87 . 1 . 1 16 16 VAL N N 15 121.197 0.2 . 1 . . . . . 16 V N . 53300 1 88 . 1 . 1 17 17 ASP H H 1 8.434 0.02 . 1 . . . . . 17 D H . 53300 1 89 . 1 . 1 17 17 ASP HA H 1 4.824 0.02 . 1 . . . . . 17 D HA . 53300 1 90 . 1 . 1 17 17 ASP C C 13 178.059 0.2 . 1 . . . . . 17 D C . 53300 1 91 . 1 . 1 17 17 ASP CA C 13 54.054 0.2 . 1 . . . . . 17 D CA . 53300 1 92 . 1 . 1 17 17 ASP CB C 13 42.84 0.2 . 1 . . . . . 17 D CB . 53300 1 93 . 1 . 1 17 17 ASP N N 15 127.334 0.2 . 1 . . . . . 17 D N . 53300 1 94 . 1 . 1 18 18 THR H H 1 8.896 0.02 . 1 . . . . . 18 T H . 53300 1 95 . 1 . 1 18 18 THR HA H 1 3.645 0.02 . 1 . . . . . 18 T HA . 53300 1 96 . 1 . 1 18 18 THR C C 13 176.81 0.2 . 1 . . . . . 18 T C . 53300 1 97 . 1 . 1 18 18 THR CA C 13 65.533 0.2 . 1 . . . . . 18 T CA . 53300 1 98 . 1 . 1 18 18 THR CB C 13 67.957 0.2 . 1 . . . . . 18 T CB . 53300 1 99 . 1 . 1 18 18 THR N N 15 116.349 0.2 . 1 . . . . . 18 T N . 53300 1 100 . 1 . 1 19 19 SER H H 1 8.754 0.02 . 1 . . . . . 19 S H . 53300 1 101 . 1 . 1 19 19 SER HA H 1 4.319 0.02 . 1 . . . . . 19 S HA . 53300 1 102 . 1 . 1 19 19 SER C C 13 175.516 0.2 . 1 . . . . . 19 S C . 53300 1 103 . 1 . 1 19 19 SER CA C 13 60.818 0.2 . 1 . . . . . 19 S CA . 53300 1 104 . 1 . 1 19 19 SER CB C 13 63.009 0.2 . 1 . . . . . 19 S CB . 53300 1 105 . 1 . 1 19 19 SER N N 15 117.014 0.2 . 1 . . . . . 19 S N . 53300 1 106 . 1 . 1 20 20 LYS H H 1 7.848 0.02 . 1 . . . . . 20 K H . 53300 1 107 . 1 . 1 20 20 LYS HA H 1 4.53 0.02 . 1 . . . . . 20 K HA . 53300 1 108 . 1 . 1 20 20 LYS C C 13 176.201 0.2 . 1 . . . . . 20 K C . 53300 1 109 . 1 . 1 20 20 LYS CA C 13 54.92 0.2 . 1 . . . . . 20 K CA . 53300 1 110 . 1 . 1 20 20 LYS CB C 13 32.071 0.2 . 1 . . . . . 20 K CB . 53300 1 111 . 1 . 1 20 20 LYS N N 15 119.753 0.2 . 1 . . . . . 20 K N . 53300 1 112 . 1 . 1 21 21 ILE H H 1 7.211 0.02 . 1 . . . . . 21 I H . 53300 1 113 . 1 . 1 21 21 ILE C C 13 176.714 0.2 . 1 . . . . . 21 I C . 53300 1 114 . 1 . 1 21 21 ILE CA C 13 62.333 0.2 . 1 . . . . . 21 I CA . 53300 1 115 . 1 . 1 21 21 ILE N N 15 120.307 0.2 . 1 . . . . . 21 I N . 53300 1 116 . 1 . 1 22 22 THR H H 1 9.11 0.02 . 1 . . . . . 22 T H . 53300 1 117 . 1 . 1 22 22 THR C C 13 175.195 0.2 . 1 . . . . . 22 T C . 53300 1 118 . 1 . 1 22 22 THR CA C 13 62.16 0.2 . 1 . . . . . 22 T CA . 53300 1 119 . 1 . 1 22 22 THR N N 15 119.077 0.2 . 1 . . . . . 22 T N . 53300 1 120 . 1 . 1 23 23 HIS H H 1 7.61 0.02 . 1 . . . . . 23 H H . 53300 1 121 . 1 . 1 23 23 HIS CA C 13 57.529 0.2 . 1 . . . . . 23 H CA . 53300 1 122 . 1 . 1 23 23 HIS N N 15 121.021 0.2 . 1 . . . . . 23 H N . 53300 1 123 . 1 . 1 25 25 PHE C C 13 171.29 0.2 . 1 . . . . . 25 F C . 53300 1 124 . 1 . 1 25 25 PHE CA C 13 56.704 0.2 . 1 . . . . . 25 F CA . 53300 1 125 . 1 . 1 26 26 ARG H H 1 8.936 0.02 . 1 . . . . . 26 R H . 53300 1 126 . 1 . 1 26 26 ARG CA C 13 55.149 0.2 . 1 . . . . . 26 R CA . 53300 1 127 . 1 . 1 26 26 ARG N N 15 121.143 0.2 . 1 . . . . . 26 R N . 53300 1 128 . 1 . 1 29 29 LYS HA H 1 4.448 0.02 . 1 . . . . . 29 K HA . 53300 1 129 . 1 . 1 29 29 LYS C C 13 175.224 0.2 . 1 . . . . . 29 K C . 53300 1 130 . 1 . 1 29 29 LYS CA C 13 56.058 0.2 . 1 . . . . . 29 K CA . 53300 1 131 . 1 . 1 29 29 LYS CB C 13 32.168 0.2 . 1 . . . . . 29 K CB . 53300 1 132 . 1 . 1 30 30 LEU H H 1 8.114 0.02 . 1 . . . . . 30 L H . 53300 1 133 . 1 . 1 30 30 LEU HA H 1 4.699 0.02 . 1 . . . . . 30 L HA . 53300 1 134 . 1 . 1 30 30 LEU C C 13 174.754 0.2 . 1 . . . . . 30 L C . 53300 1 135 . 1 . 1 30 30 LEU CA C 13 53.872 0.2 . 1 . . . . . 30 L CA . 53300 1 136 . 1 . 1 30 30 LEU CB C 13 44.373 0.2 . 1 . . . . . 30 L CB . 53300 1 137 . 1 . 1 30 30 LEU N N 15 120.71 0.2 . 1 . . . . . 30 L N . 53300 1 138 . 1 . 1 31 31 VAL H H 1 9.038 0.02 . 1 . . . . . 31 V H . 53300 1 139 . 1 . 1 31 31 VAL HA H 1 4.136 0.02 . 1 . . . . . 31 V HA . 53300 1 140 . 1 . 1 31 31 VAL C C 13 173.752 0.2 . 1 . . . . . 31 V C . 53300 1 141 . 1 . 1 31 31 VAL CA C 13 62.342 0.2 . 1 . . . . . 31 V CA . 53300 1 142 . 1 . 1 31 31 VAL CB C 13 32.023 0.2 . 1 . . . . . 31 V CB . 53300 1 143 . 1 . 1 31 31 VAL N N 15 121.859 0.2 . 1 . . . . . 31 V N . 53300 1 144 . 1 . 1 32 32 VAL H H 1 8.684 0.02 . 1 . . . . . 32 V H . 53300 1 145 . 1 . 1 32 32 VAL CA C 13 60.391 0.2 . 1 . . . . . 32 V CA . 53300 1 146 . 1 . 1 32 32 VAL N N 15 127.957 0.2 . 1 . . . . . 32 V N . 53300 1 147 . 1 . 1 38 38 ASN HA H 1 4.333 0.02 . 1 . . . . . 38 N HA . 53300 1 148 . 1 . 1 38 38 ASN HD21 H 1 7.606 0.02 . 1 . . . . . 38 N HD21 . 53300 1 149 . 1 . 1 38 38 ASN HD22 H 1 6.889 0.02 . 1 . . . . . 38 N HD22 . 53300 1 150 . 1 . 1 38 38 ASN C C 13 174.992 0.2 . 1 . . . . . 38 N C . 53300 1 151 . 1 . 1 38 38 ASN CA C 13 54.201 0.2 . 1 . . . . . 38 N CA . 53300 1 152 . 1 . 1 38 38 ASN CB C 13 37.757 0.2 . 1 . . . . . 38 N CB . 53300 1 153 . 1 . 1 38 38 ASN ND2 N 15 113.344 0.2 . 1 . . . . . 38 N ND2 . 53300 1 154 . 1 . 1 39 39 GLY H H 1 8.871 0.02 . 1 . . . . . 39 G H . 53300 1 155 . 1 . 1 39 39 GLY HA2 H 1 3.675 0.02 . 2 . . . . . 39 G HA2 . 53300 1 156 . 1 . 1 39 39 GLY HA3 H 1 4.292 0.02 . 2 . . . . . 39 G HA3 . 53300 1 157 . 1 . 1 39 39 GLY C C 13 174.177 0.2 . 1 . . . . . 39 G C . 53300 1 158 . 1 . 1 39 39 GLY CA C 13 45.214 0.2 . 1 . . . . . 39 G CA . 53300 1 159 . 1 . 1 39 39 GLY N N 15 106.613 0.2 . 1 . . . . . 39 G N . 53300 1 160 . 1 . 1 40 40 LYS H H 1 7.473 0.02 . 1 . . . . . 40 K H . 53300 1 161 . 1 . 1 40 40 LYS CA C 13 54.689 0.2 . 1 . . . . . 40 K CA . 53300 1 162 . 1 . 1 40 40 LYS N N 15 121.043 0.2 . 1 . . . . . 40 K N . 53300 1 163 . 1 . 1 45 45 LEU HA H 1 5.218 0.02 . 1 . . . . . 45 L HA . 53300 1 164 . 1 . 1 45 45 LEU C C 13 176.172 0.2 . 1 . . . . . 45 L C . 53300 1 165 . 1 . 1 45 45 LEU CA C 13 54.303 0.2 . 1 . . . . . 45 L CA . 53300 1 166 . 1 . 1 45 45 LEU CB C 13 44.977 0.2 . 1 . . . . . 45 L CB . 53300 1 167 . 1 . 1 46 46 VAL H H 1 8.98 0.02 . 1 . . . . . 46 V H . 53300 1 168 . 1 . 1 46 46 VAL CA C 13 57.775 0.2 . 1 . . . . . 46 V CA . 53300 1 169 . 1 . 1 46 46 VAL N N 15 118.926 0.2 . 1 . . . . . 46 V N . 53300 1 170 . 1 . 1 47 47 PRO HA H 1 4.679 0.02 . 1 . . . . . 47 P HA . 53300 1 171 . 1 . 1 47 47 PRO C C 13 177.959 0.2 . 1 . . . . . 47 P C . 53300 1 172 . 1 . 1 47 47 PRO CA C 13 63.491 0.2 . 1 . . . . . 47 P CA . 53300 1 173 . 1 . 1 47 47 PRO CB C 13 32.141 0.2 . 1 . . . . . 47 P CB . 53300 1 174 . 1 . 1 48 48 GLU H H 1 8.907 0.02 . 1 . . . . . 48 E H . 53300 1 175 . 1 . 1 48 48 GLU HA H 1 3.683 0.02 . 1 . . . . . 48 E HA . 53300 1 176 . 1 . 1 48 48 GLU C C 13 178.479 0.2 . 1 . . . . . 48 E C . 53300 1 177 . 1 . 1 48 48 GLU CA C 13 60.513 0.2 . 1 . . . . . 48 E CA . 53300 1 178 . 1 . 1 48 48 GLU CB C 13 29.151 0.2 . 1 . . . . . 48 E CB . 53300 1 179 . 1 . 1 48 48 GLU N N 15 126.535 0.2 . 1 . . . . . 48 E N . 53300 1 180 . 1 . 1 49 49 LYS H H 1 8.363 0.02 . 1 . . . . . 49 K H . 53300 1 181 . 1 . 1 49 49 LYS HA H 1 4.151 0.02 . 1 . . . . . 49 K HA . 53300 1 182 . 1 . 1 49 49 LYS C C 13 176.25 0.2 . 1 . . . . . 49 K C . 53300 1 183 . 1 . 1 49 49 LYS CA C 13 58.244 0.2 . 1 . . . . . 49 K CA . 53300 1 184 . 1 . 1 49 49 LYS CB C 13 31.87 0.2 . 1 . . . . . 49 K CB . 53300 1 185 . 1 . 1 49 49 LYS N N 15 114.983 0.2 . 1 . . . . . 49 K N . 53300 1 186 . 1 . 1 50 50 ASP H H 1 7.609 0.02 . 1 . . . . . 50 D H . 53300 1 187 . 1 . 1 50 50 ASP HA H 1 4.888 0.02 . 1 . . . . . 50 D HA . 53300 1 188 . 1 . 1 50 50 ASP C C 13 175.542 0.2 . 1 . . . . . 50 D C . 53300 1 189 . 1 . 1 50 50 ASP CA C 13 53.767 0.2 . 1 . . . . . 50 D CA . 53300 1 190 . 1 . 1 50 50 ASP CB C 13 42.714 0.2 . 1 . . . . . 50 D CB . 53300 1 191 . 1 . 1 50 50 ASP N N 15 117.308 0.2 . 1 . . . . . 50 D N . 53300 1 192 . 1 . 1 51 51 ALA H H 1 7.457 0.02 . 1 . . . . . 51 A H . 53300 1 193 . 1 . 1 51 51 ALA C C 13 174.126 0.2 . 1 . . . . . 51 A C . 53300 1 194 . 1 . 1 51 51 ALA CA C 13 50.049 0.2 . 1 . . . . . 51 A CA . 53300 1 195 . 1 . 1 51 51 ALA N N 15 125.249 0.2 . 1 . . . . . 51 A N . 53300 1 196 . 1 . 1 52 52 PRO C C 13 177.573 0.2 . 1 . . . . . 52 P C . 53300 1 197 . 1 . 1 52 52 PRO CA C 13 62.152 0.2 . 1 . . . . . 52 P CA . 53300 1 198 . 1 . 1 53 53 LYS H H 1 9.018 0.02 . 1 . . . . . 53 K H . 53300 1 199 . 1 . 1 53 53 LYS HA H 1 3.796 0.02 . 1 . . . . . 53 K HA . 53300 1 200 . 1 . 1 53 53 LYS C C 13 177.586 0.2 . 1 . . . . . 53 K C . 53300 1 201 . 1 . 1 53 53 LYS CA C 13 59.899 0.2 . 1 . . . . . 53 K CA . 53300 1 202 . 1 . 1 53 53 LYS CB C 13 32.101 0.2 . 1 . . . . . 53 K CB . 53300 1 203 . 1 . 1 53 53 LYS N N 15 125.772 0.2 . 1 . . . . . 53 K N . 53300 1 204 . 1 . 1 54 54 GLU H H 1 9.777 0.02 . 1 . . . . . 54 E H . 53300 1 205 . 1 . 1 54 54 GLU HA H 1 4.002 0.02 . 1 . . . . . 54 E HA . 53300 1 206 . 1 . 1 54 54 GLU C C 13 179.874 0.2 . 1 . . . . . 54 E C . 53300 1 207 . 1 . 1 54 54 GLU CA C 13 60.824 0.2 . 1 . . . . . 54 E CA . 53300 1 208 . 1 . 1 54 54 GLU CB C 13 29.286 0.2 . 1 . . . . . 54 E CB . 53300 1 209 . 1 . 1 54 54 GLU N N 15 117.074 0.2 . 1 . . . . . 54 E N . 53300 1 210 . 1 . 1 55 55 LEU H H 1 7.208 0.02 . 1 . . . . . 55 L H . 53300 1 211 . 1 . 1 55 55 LEU HA H 1 4.212 0.02 . 1 . . . . . 55 L HA . 53300 1 212 . 1 . 1 55 55 LEU C C 13 177.834 0.2 . 1 . . . . . 55 L C . 53300 1 213 . 1 . 1 55 55 LEU CA C 13 56.725 0.2 . 1 . . . . . 55 L CA . 53300 1 214 . 1 . 1 55 55 LEU CB C 13 42.988 0.2 . 1 . . . . . 55 L CB . 53300 1 215 . 1 . 1 55 55 LEU N N 15 117.269 0.2 . 1 . . . . . 55 L N . 53300 1 216 . 1 . 1 56 56 LEU H H 1 7.511 0.02 . 1 . . . . . 56 L H . 53300 1 217 . 1 . 1 56 56 LEU HA H 1 3.961 0.02 . 1 . . . . . 56 L HA . 53300 1 218 . 1 . 1 56 56 LEU C C 13 180.532 0.2 . 1 . . . . . 56 L C . 53300 1 219 . 1 . 1 56 56 LEU CA C 13 57.685 0.2 . 1 . . . . . 56 L CA . 53300 1 220 . 1 . 1 56 56 LEU CB C 13 39.997 0.2 . 1 . . . . . 56 L CB . 53300 1 221 . 1 . 1 56 56 LEU N N 15 119.526 0.2 . 1 . . . . . 56 L N . 53300 1 222 . 1 . 1 57 57 ASP H H 1 8.959 0.02 . 1 . . . . . 57 D H . 53300 1 223 . 1 . 1 57 57 ASP HA H 1 4.408 0.02 . 1 . . . . . 57 D HA . 53300 1 224 . 1 . 1 57 57 ASP C C 13 178.879 0.2 . 1 . . . . . 57 D C . 53300 1 225 . 1 . 1 57 57 ASP CA C 13 57.177 0.2 . 1 . . . . . 57 D CA . 53300 1 226 . 1 . 1 57 57 ASP CB C 13 40.018 0.2 . 1 . . . . . 57 D CB . 53300 1 227 . 1 . 1 57 57 ASP N N 15 122.007 0.2 . 1 . . . . . 57 D N . 53300 1 228 . 1 . 1 58 58 MET H H 1 7.436 0.02 . 1 . . . . . 58 M H . 53300 1 229 . 1 . 1 58 58 MET HA H 1 3.955 0.02 . 1 . . . . . 58 M HA . 53300 1 230 . 1 . 1 58 58 MET C C 13 178.867 0.2 . 1 . . . . . 58 M C . 53300 1 231 . 1 . 1 58 58 MET CA C 13 59.471 0.2 . 1 . . . . . 58 M CA . 53300 1 232 . 1 . 1 58 58 MET CB C 13 33.4 0.2 . 1 . . . . . 58 M CB . 53300 1 233 . 1 . 1 58 58 MET N N 15 120.077 0.2 . 1 . . . . . 58 M N . 53300 1 234 . 1 . 1 59 59 LEU H H 1 7.967 0.02 . 1 . . . . . 59 L H . 53300 1 235 . 1 . 1 59 59 LEU HA H 1 3.969 0.02 . 1 . . . . . 59 L HA . 53300 1 236 . 1 . 1 59 59 LEU C C 13 177.11 0.2 . 1 . . . . . 59 L C . 53300 1 237 . 1 . 1 59 59 LEU CA C 13 57.599 0.2 . 1 . . . . . 59 L CA . 53300 1 238 . 1 . 1 59 59 LEU CB C 13 41.731 0.2 . 1 . . . . . 59 L CB . 53300 1 239 . 1 . 1 59 59 LEU N N 15 121.94 0.2 . 1 . . . . . 59 L N . 53300 1 240 . 1 . 1 60 60 ALA H H 1 8.083 0.02 . 1 . . . . . 60 A H . 53300 1 241 . 1 . 1 60 60 ALA HA H 1 4.176 0.02 . 1 . . . . . 60 A HA . 53300 1 242 . 1 . 1 60 60 ALA C C 13 180.556 0.2 . 1 . . . . . 60 A C . 53300 1 243 . 1 . 1 60 60 ALA CA C 13 54.644 0.2 . 1 . . . . . 60 A CA . 53300 1 244 . 1 . 1 60 60 ALA CB C 13 17.965 0.2 . 1 . . . . . 60 A CB . 53300 1 245 . 1 . 1 60 60 ALA N N 15 121.142 0.2 . 1 . . . . . 60 A N . 53300 1 246 . 1 . 1 61 61 ARG H H 1 7.724 0.02 . 1 . . . . . 61 R H . 53300 1 247 . 1 . 1 61 61 ARG HA H 1 4.03 0.02 . 1 . . . . . 61 R HA . 53300 1 248 . 1 . 1 61 61 ARG C C 13 178.287 0.2 . 1 . . . . . 61 R C . 53300 1 249 . 1 . 1 61 61 ARG CA C 13 59.105 0.2 . 1 . . . . . 61 R CA . 53300 1 250 . 1 . 1 61 61 ARG CB C 13 30.173 0.2 . 1 . . . . . 61 R CB . 53300 1 251 . 1 . 1 61 61 ARG N N 15 117.08 0.2 . 1 . . . . . 61 R N . 53300 1 252 . 1 . 1 62 62 ALA H H 1 7.937 0.02 . 1 . . . . . 62 A H . 53300 1 253 . 1 . 1 62 62 ALA HA H 1 4.26 0.02 . 1 . . . . . 62 A HA . 53300 1 254 . 1 . 1 62 62 ALA C C 13 180.088 0.2 . 1 . . . . . 62 A C . 53300 1 255 . 1 . 1 62 62 ALA CA C 13 54.466 0.2 . 1 . . . . . 62 A CA . 53300 1 256 . 1 . 1 62 62 ALA CB C 13 18.664 0.2 . 1 . . . . . 62 A CB . 53300 1 257 . 1 . 1 62 62 ALA N N 15 122.587 0.2 . 1 . . . . . 62 A N . 53300 1 258 . 1 . 1 63 63 GLU H H 1 8.153 0.02 . 1 . . . . . 63 E H . 53300 1 259 . 1 . 1 63 63 GLU HA H 1 4.254 0.02 . 1 . . . . . 63 E HA . 53300 1 260 . 1 . 1 63 63 GLU C C 13 177.209 0.2 . 1 . . . . . 63 E C . 53300 1 261 . 1 . 1 63 63 GLU CA C 13 57.733 0.2 . 1 . . . . . 63 E CA . 53300 1 262 . 1 . 1 63 63 GLU CB C 13 30.06 0.2 . 1 . . . . . 63 E CB . 53300 1 263 . 1 . 1 63 63 GLU N N 15 116.651 0.2 . 1 . . . . . 63 E N . 53300 1 264 . 1 . 1 64 64 ARG H H 1 7.63 0.02 . 1 . . . . . 64 R H . 53300 1 265 . 1 . 1 64 64 ARG HA H 1 4.333 0.02 . 1 . . . . . 64 R HA . 53300 1 266 . 1 . 1 64 64 ARG C C 13 176.567 0.2 . 1 . . . . . 64 R C . 53300 1 267 . 1 . 1 64 64 ARG CA C 13 56.881 0.2 . 1 . . . . . 64 R CA . 53300 1 268 . 1 . 1 64 64 ARG CB C 13 30.873 0.2 . 1 . . . . . 64 R CB . 53300 1 269 . 1 . 1 64 64 ARG N N 15 118.785 0.2 . 1 . . . . . 64 R N . 53300 1 270 . 1 . 1 65 65 GLU H H 1 8.031 0.02 . 1 . . . . . 65 E H . 53300 1 271 . 1 . 1 65 65 GLU HA H 1 4.297 0.02 . 1 . . . . . 65 E HA . 53300 1 272 . 1 . 1 65 65 GLU C C 13 175.63 0.2 . 1 . . . . . 65 E C . 53300 1 273 . 1 . 1 65 65 GLU CA C 13 56.886 0.2 . 1 . . . . . 65 E CA . 53300 1 274 . 1 . 1 65 65 GLU CB C 13 30.305 0.2 . 1 . . . . . 65 E CB . 53300 1 275 . 1 . 1 65 65 GLU N N 15 121.155 0.2 . 1 . . . . . 65 E N . 53300 1 276 . 1 . 1 66 66 LYS H H 1 7.922 0.02 . 1 . . . . . 66 K H . 53300 1 277 . 1 . 1 66 66 LYS CA C 13 57.948 0.2 . 1 . . . . . 66 K CA . 53300 1 278 . 1 . 1 66 66 LYS N N 15 126.919 0.2 . 1 . . . . . 66 K N . 53300 1 stop_ save_