data_31287 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31287 _Entry.Title ; Solution NMR structure of the MppE leader peptide, a Nif11 RiPP from Moorena producens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-12 _Entry.Accession_date 2025-12-12 _Entry.Last_release_date 2026-01-23 _Entry.Original_release_date 2026-01-23 _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 F. Vidya F. N.U. . . 31287 2 A. McShan A. C. . . 31287 3 A. Agarwal A. . . . 31287 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 31287 'RiPP leader peptide' . 31287 'a nif11-related precursor family' . 31287 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31287 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 31287 '15N chemical shifts' 74 31287 '1H chemical shifts' 74 31287 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 . . 2026-01-28 . original BMRB . 31287 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9ZN4 'BMRB Entry Tracking System' 31287 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31287 _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 ; Solution NMR structure of the MppE leader peptide, a Nif11 RiPP from Moorena producens ; _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 F. Vidya F. N.U. . . 31287 1 2 A. McShan A. C. . . 31287 1 3 A. Agarwal A. . . . 31287 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31287 _Assembly.ID 1 _Assembly.Name 'Nif11 domain-containing protein' _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 . . . . . . 31287 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31287 _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 ; MSSEQIEQFVEEIQRDPALK EQLQLQGSIDETIDKVIEIA KEKGYDFTATELKEYMENPS DEEEELSDSELEAVAGG ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8731.419 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 31287 1 2 . SER . 31287 1 3 . SER . 31287 1 4 . GLU . 31287 1 5 . GLN . 31287 1 6 . ILE . 31287 1 7 . GLU . 31287 1 8 . GLN . 31287 1 9 . PHE . 31287 1 10 . VAL . 31287 1 11 . GLU . 31287 1 12 . GLU . 31287 1 13 . ILE . 31287 1 14 . GLN . 31287 1 15 . ARG . 31287 1 16 . ASP . 31287 1 17 . PRO . 31287 1 18 . ALA . 31287 1 19 . LEU . 31287 1 20 . LYS . 31287 1 21 . GLU . 31287 1 22 . GLN . 31287 1 23 . LEU . 31287 1 24 . GLN . 31287 1 25 . LEU . 31287 1 26 . GLN . 31287 1 27 . GLY . 31287 1 28 . SER . 31287 1 29 . ILE . 31287 1 30 . ASP . 31287 1 31 . GLU . 31287 1 32 . THR . 31287 1 33 . ILE . 31287 1 34 . ASP . 31287 1 35 . LYS . 31287 1 36 . VAL . 31287 1 37 . ILE . 31287 1 38 . GLU . 31287 1 39 . ILE . 31287 1 40 . ALA . 31287 1 41 . LYS . 31287 1 42 . GLU . 31287 1 43 . LYS . 31287 1 44 . GLY . 31287 1 45 . TYR . 31287 1 46 . ASP . 31287 1 47 . PHE . 31287 1 48 . THR . 31287 1 49 . ALA . 31287 1 50 . THR . 31287 1 51 . GLU . 31287 1 52 . LEU . 31287 1 53 . LYS . 31287 1 54 . GLU . 31287 1 55 . TYR . 31287 1 56 . MET . 31287 1 57 . GLU . 31287 1 58 . ASN . 31287 1 59 . PRO . 31287 1 60 . SER . 31287 1 61 . ASP . 31287 1 62 . GLU . 31287 1 63 . GLU . 31287 1 64 . GLU . 31287 1 65 . GLU . 31287 1 66 . LEU . 31287 1 67 . SER . 31287 1 68 . ASP . 31287 1 69 . SER . 31287 1 70 . GLU . 31287 1 71 . LEU . 31287 1 72 . GLU . 31287 1 73 . ALA . 31287 1 74 . VAL . 31287 1 75 . ALA . 31287 1 76 . GLY . 31287 1 77 . GLY . 31287 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 31287 1 . SER 2 2 31287 1 . SER 3 3 31287 1 . GLU 4 4 31287 1 . GLN 5 5 31287 1 . ILE 6 6 31287 1 . GLU 7 7 31287 1 . GLN 8 8 31287 1 . PHE 9 9 31287 1 . VAL 10 10 31287 1 . GLU 11 11 31287 1 . GLU 12 12 31287 1 . ILE 13 13 31287 1 . GLN 14 14 31287 1 . ARG 15 15 31287 1 . ASP 16 16 31287 1 . PRO 17 17 31287 1 . ALA 18 18 31287 1 . LEU 19 19 31287 1 . LYS 20 20 31287 1 . GLU 21 21 31287 1 . GLN 22 22 31287 1 . LEU 23 23 31287 1 . GLN 24 24 31287 1 . LEU 25 25 31287 1 . GLN 26 26 31287 1 . GLY 27 27 31287 1 . SER 28 28 31287 1 . ILE 29 29 31287 1 . ASP 30 30 31287 1 . GLU 31 31 31287 1 . THR 32 32 31287 1 . ILE 33 33 31287 1 . ASP 34 34 31287 1 . LYS 35 35 31287 1 . VAL 36 36 31287 1 . ILE 37 37 31287 1 . GLU 38 38 31287 1 . ILE 39 39 31287 1 . ALA 40 40 31287 1 . LYS 41 41 31287 1 . GLU 42 42 31287 1 . LYS 43 43 31287 1 . GLY 44 44 31287 1 . TYR 45 45 31287 1 . ASP 46 46 31287 1 . PHE 47 47 31287 1 . THR 48 48 31287 1 . ALA 49 49 31287 1 . THR 50 50 31287 1 . GLU 51 51 31287 1 . LEU 52 52 31287 1 . LYS 53 53 31287 1 . GLU 54 54 31287 1 . TYR 55 55 31287 1 . MET 56 56 31287 1 . GLU 57 57 31287 1 . ASN 58 58 31287 1 . PRO 59 59 31287 1 . SER 60 60 31287 1 . ASP 61 61 31287 1 . GLU 62 62 31287 1 . GLU 63 63 31287 1 . GLU 64 64 31287 1 . GLU 65 65 31287 1 . LEU 66 66 31287 1 . SER 67 67 31287 1 . ASP 68 68 31287 1 . SER 69 69 31287 1 . GLU 70 70 31287 1 . LEU 71 71 31287 1 . GLU 72 72 31287 1 . ALA 73 73 31287 1 . VAL 74 74 31287 1 . ALA 75 75 31287 1 . GLY 76 76 31287 1 . GLY 77 77 31287 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 31287 _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 . 1155739 organism . 'Moorena producens' 'Moorena producens' . . Bacteria . Moorena producens . . . . . . . . . . . . . 31287 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 31287 _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' . . 562 Escherichia coli . . . . . . . . . . 31287 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31287 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-13C; U-15N] MppE, 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 MppE '[U-13C; U-15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 31287 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 31287 _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' 100 . mM 31287 1 pH 6.5 . pH 31287 1 pressure 1 . atm 31287 1 temperature 298 . K 31287 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31287 _Software.ID 1 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 31287 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31287 1 'structure calculation' . 31287 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31287 _Software.ID 2 _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 . . 31287 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31287 2 'peak picking' . 31287 2 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 31287 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31287 _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 'AVANCE III HD' . 800 . . . 31287 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 31287 _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 . . . . . . . . . . . . . . . . . 31287 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31287 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31287 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31287 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31287 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 31287 _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 0.000 internal indirect 0.251449530 . . . . . 31287 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31287 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31287 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 31287 _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' . . . 31287 1 2 '3D CBCA(CO)NH' . . . 31287 1 3 '3D HNCACB' . . . 31287 1 4 '3D 1H-15N NOESY' . . . 31287 1 5 '3D HNCO' . . . 31287 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 MET C C 13 177.022 . . . . . . . . 1 M C . 31287 1 2 . 1 . 1 1 1 MET CA C 13 55.819 . . . . . . . . 1 M CA . 31287 1 3 . 1 . 1 1 1 MET CB C 13 33.317 . . . . . . . . 1 M CB . 31287 1 4 . 1 . 1 2 2 SER H H 1 8.663 . . . . . . . . 2 S HN . 31287 1 5 . 1 . 1 2 2 SER C C 13 175.394 . . . . . . . . 2 S C . 31287 1 6 . 1 . 1 2 2 SER CA C 13 59.639 . . . . . . . . 2 S CA . 31287 1 7 . 1 . 1 2 2 SER CB C 13 63.514 . . . . . . . . 2 S CB . 31287 1 8 . 1 . 1 2 2 SER N N 15 117.428 . . . . . . . . 2 S N . 31287 1 9 . 1 . 1 3 3 SER H H 1 8.414 . . . . . . . . 3 S HN . 31287 1 10 . 1 . 1 3 3 SER C C 13 175.558 . . . . . . . . 3 S C . 31287 1 11 . 1 . 1 3 3 SER CA C 13 60.812 . . . . . . . . 3 S CA . 31287 1 12 . 1 . 1 3 3 SER CB C 13 62.816 . . . . . . . . 3 S CB . 31287 1 13 . 1 . 1 3 3 SER N N 15 116.874 . . . . . . . . 3 S N . 31287 1 14 . 1 . 1 4 4 GLU H H 1 8.124 . . . . . . . . 4 E HN . 31287 1 15 . 1 . 1 4 4 GLU C C 13 178.767 . . . . . . . . 4 E C . 31287 1 16 . 1 . 1 4 4 GLU CA C 13 59.176 . . . . . . . . 4 E CA . 31287 1 17 . 1 . 1 4 4 GLU CB C 13 29.741 . . . . . . . . 4 E CB . 31287 1 18 . 1 . 1 4 4 GLU N N 15 122.215 . . . . . . . . 4 E N . 31287 1 19 . 1 . 1 5 5 GLN H H 1 7.843 . . . . . . . . 5 Q HN . 31287 1 20 . 1 . 1 5 5 GLN C C 13 179.867 . . . . . . . . 5 Q C . 31287 1 21 . 1 . 1 5 5 GLN CA C 13 59.617 . . . . . . . . 5 Q CA . 31287 1 22 . 1 . 1 5 5 GLN CB C 13 29.052 . . . . . . . . 5 Q CB . 31287 1 23 . 1 . 1 5 5 GLN N N 15 119.233 . . . . . . . . 5 Q N . 31287 1 24 . 1 . 1 6 6 ILE H H 1 7.956 . . . . . . . . 6 I HN . 31287 1 25 . 1 . 1 6 6 ILE C C 13 178.974 . . . . . . . . 6 I C . 31287 1 26 . 1 . 1 6 6 ILE CA C 13 63.702 . . . . . . . . 6 I CA . 31287 1 27 . 1 . 1 6 6 ILE N N 15 117.911 . . . . . . . . 6 I N . 31287 1 28 . 1 . 1 7 7 GLU H H 1 7.722 . . . . . . . . 7 E HN . 31287 1 29 . 1 . 1 7 7 GLU C C 13 178.301 . . . . . . . . 7 E C . 31287 1 30 . 1 . 1 7 7 GLU CA C 13 58.941 . . . . . . . . 7 E CA . 31287 1 31 . 1 . 1 7 7 GLU CB C 13 28.958 . . . . . . . . 7 E CB . 31287 1 32 . 1 . 1 7 7 GLU N N 15 118.143 . . . . . . . . 7 E N . 31287 1 33 . 1 . 1 8 8 GLN H H 1 7.917 . . . . . . . . 8 Q HN . 31287 1 34 . 1 . 1 8 8 GLN C C 13 179.063 . . . . . . . . 8 Q C . 31287 1 35 . 1 . 1 8 8 GLN CA C 13 59.057 . . . . . . . . 8 Q CA . 31287 1 36 . 1 . 1 8 8 GLN CB C 13 32.186 . . . . . . . . 8 Q CB . 31287 1 37 . 1 . 1 8 8 GLN N N 15 117.213 . . . . . . . . 8 Q N . 31287 1 38 . 1 . 1 9 9 PHE H H 1 8.112 . . . . . . . . 9 F HN . 31287 1 39 . 1 . 1 9 9 PHE C C 13 177.951 . . . . . . . . 9 F C . 31287 1 40 . 1 . 1 9 9 PHE CA C 13 57.634 . . . . . . . . 9 F CA . 31287 1 41 . 1 . 1 9 9 PHE CB C 13 38.689 . . . . . . . . 9 F CB . 31287 1 42 . 1 . 1 9 9 PHE N N 15 120.338 . . . . . . . . 9 F N . 31287 1 43 . 1 . 1 10 10 VAL H H 1 8.414 . . . . . . . . 10 V HN . 31287 1 44 . 1 . 1 10 10 VAL C C 13 177.833 . . . . . . . . 10 V C . 31287 1 45 . 1 . 1 10 10 VAL CA C 13 60.567 . . . . . . . . 10 V CA . 31287 1 46 . 1 . 1 10 10 VAL CB C 13 31.832 . . . . . . . . 10 V CB . 31287 1 47 . 1 . 1 10 10 VAL N N 15 119.628 . . . . . . . . 10 V N . 31287 1 48 . 1 . 1 11 11 GLU H H 1 7.818 . . . . . . . . 11 E HN . 31287 1 49 . 1 . 1 11 11 GLU C C 13 178.733 . . . . . . . . 11 E C . 31287 1 50 . 1 . 1 11 11 GLU CA C 13 59.317 . . . . . . . . 11 E CA . 31287 1 51 . 1 . 1 11 11 GLU CB C 13 29.566 . . . . . . . . 11 E CB . 31287 1 52 . 1 . 1 11 11 GLU N N 15 119.721 . . . . . . . . 11 E N . 31287 1 53 . 1 . 1 12 12 GLU H H 1 8.021 . . . . . . . . 12 E HN . 31287 1 54 . 1 . 1 12 12 GLU C C 13 178.501 . . . . . . . . 12 E C . 31287 1 55 . 1 . 1 12 12 GLU CA C 13 59.227 . . . . . . . . 12 E CA . 31287 1 56 . 1 . 1 12 12 GLU CB C 13 29.653 . . . . . . . . 12 E CB . 31287 1 57 . 1 . 1 12 12 GLU N N 15 118.661 . . . . . . . . 12 E N . 31287 1 58 . 1 . 1 13 13 ILE H H 1 7.745 . . . . . . . . 13 I HN . 31287 1 59 . 1 . 1 13 13 ILE C C 13 177.387 . . . . . . . . 13 I C . 31287 1 60 . 1 . 1 13 13 ILE CA C 13 60.858 . . . . . . . . 13 I CA . 31287 1 61 . 1 . 1 13 13 ILE CB C 13 39.063 . . . . . . . . 13 I CB . 31287 1 62 . 1 . 1 13 13 ILE N N 15 118.965 . . . . . . . . 13 I N . 31287 1 63 . 1 . 1 14 14 GLN H H 1 8.083 . . . . . . . . 14 Q HN . 31287 1 64 . 1 . 1 14 14 GLN C C 13 177.133 . . . . . . . . 14 Q C . 31287 1 65 . 1 . 1 14 14 GLN CA C 13 57.501 . . . . . . . . 14 Q CA . 31287 1 66 . 1 . 1 14 14 GLN CB C 13 30.362 . . . . . . . . 14 Q CB . 31287 1 67 . 1 . 1 14 14 GLN N N 15 116.023 . . . . . . . . 14 Q N . 31287 1 68 . 1 . 1 15 15 ARG H H 1 7.875 . . . . . . . . 15 R HN . 31287 1 69 . 1 . 1 15 15 ARG C C 13 175.931 . . . . . . . . 15 R C . 31287 1 70 . 1 . 1 15 15 ARG CA C 13 56.918 . . . . . . . . 15 R CA . 31287 1 71 . 1 . 1 15 15 ARG CB C 13 30.214 . . . . . . . . 15 R CB . 31287 1 72 . 1 . 1 15 15 ARG N N 15 118.249 . . . . . . . . 15 R N . 31287 1 73 . 1 . 1 16 16 ASP H H 1 7.884 . . . . . . . . 16 D HN . 31287 1 74 . 1 . 1 16 16 ASP CA C 13 51.525 . . . . . . . . 16 D CA . 31287 1 75 . 1 . 1 16 16 ASP CB C 13 39.103 . . . . . . . . 16 D CB . 31287 1 76 . 1 . 1 16 16 ASP N N 15 119.379 . . . . . . . . 16 D N . 31287 1 77 . 1 . 1 17 17 PRO C C 13 178.664 . . . . . . . . 17 P C . 31287 1 78 . 1 . 1 17 17 PRO CA C 13 64.904 . . . . . . . . 17 P CA . 31287 1 79 . 1 . 1 17 17 PRO CB C 13 32.191 . . . . . . . . 17 P CB . 31287 1 80 . 1 . 1 18 18 ALA H H 1 8.103 . . . . . . . . 18 A HN . 31287 1 81 . 1 . 1 18 18 ALA C C 13 180.163 . . . . . . . . 18 A C . 31287 1 82 . 1 . 1 18 18 ALA CA C 13 54.310 . . . . . . . . 18 A CA . 31287 1 83 . 1 . 1 18 18 ALA CB C 13 18.725 . . . . . . . . 18 A CB . 31287 1 84 . 1 . 1 18 18 ALA N N 15 119.663 . . . . . . . . 18 A N . 31287 1 85 . 1 . 1 19 19 LEU H H 1 7.695 . . . . . . . . 19 L HN . 31287 1 86 . 1 . 1 19 19 LEU C C 13 178.420 . . . . . . . . 19 L C . 31287 1 87 . 1 . 1 19 19 LEU CA C 13 56.504 . . . . . . . . 19 L CA . 31287 1 88 . 1 . 1 19 19 LEU CB C 13 42.312 . . . . . . . . 19 L CB . 31287 1 89 . 1 . 1 19 19 LEU N N 15 119.603 . . . . . . . . 19 L N . 31287 1 90 . 1 . 1 20 20 LYS H H 1 8.260 . . . . . . . . 20 K HN . 31287 1 91 . 1 . 1 20 20 LYS C C 13 178.949 . . . . . . . . 20 K C . 31287 1 92 . 1 . 1 20 20 LYS CA C 13 60.069 . . . . . . . . 20 K CA . 31287 1 93 . 1 . 1 20 20 LYS CB C 13 32.022 . . . . . . . . 20 K CB . 31287 1 94 . 1 . 1 20 20 LYS N N 15 119.406 . . . . . . . . 20 K N . 31287 1 95 . 1 . 1 21 21 GLU H H 1 7.788 . . . . . . . . 21 E HN . 31287 1 96 . 1 . 1 21 21 GLU C C 13 178.409 . . . . . . . . 21 E C . 31287 1 97 . 1 . 1 21 21 GLU CA C 13 58.536 . . . . . . . . 21 E CA . 31287 1 98 . 1 . 1 21 21 GLU CB C 13 29.648 . . . . . . . . 21 E CB . 31287 1 99 . 1 . 1 21 21 GLU N N 15 116.908 . . . . . . . . 21 E N . 31287 1 100 . 1 . 1 22 22 GLN H H 1 7.786 . . . . . . . . 22 Q HN . 31287 1 101 . 1 . 1 22 22 GLN C C 13 177.613 . . . . . . . . 22 Q C . 31287 1 102 . 1 . 1 22 22 GLN CA C 13 58.012 . . . . . . . . 22 Q CA . 31287 1 103 . 1 . 1 22 22 GLN CB C 13 29.195 . . . . . . . . 22 Q CB . 31287 1 104 . 1 . 1 22 22 GLN N N 15 117.855 . . . . . . . . 22 Q N . 31287 1 105 . 1 . 1 23 23 LEU H H 1 7.879 . . . . . . . . 23 L HN . 31287 1 106 . 1 . 1 23 23 LEU C C 13 176.977 . . . . . . . . 23 L C . 31287 1 107 . 1 . 1 23 23 LEU CA C 13 55.778 . . . . . . . . 23 L CA . 31287 1 108 . 1 . 1 23 23 LEU CB C 13 41.583 . . . . . . . . 23 L CB . 31287 1 109 . 1 . 1 23 23 LEU N N 15 117.576 . . . . . . . . 23 L N . 31287 1 110 . 1 . 1 24 24 GLN H H 1 7.655 . . . . . . . . 24 Q HN . 31287 1 111 . 1 . 1 24 24 GLN C C 13 176.280 . . . . . . . . 24 Q C . 31287 1 112 . 1 . 1 24 24 GLN CA C 13 56.176 . . . . . . . . 24 Q CA . 31287 1 113 . 1 . 1 24 24 GLN CB C 13 28.507 . . . . . . . . 24 Q CB . 31287 1 114 . 1 . 1 24 24 GLN N N 15 117.581 . . . . . . . . 24 Q N . 31287 1 115 . 1 . 1 25 25 LEU H H 1 8.005 . . . . . . . . 25 L HN . 31287 1 116 . 1 . 1 25 25 LEU C C 13 177.291 . . . . . . . . 25 L C . 31287 1 117 . 1 . 1 25 25 LEU CA C 13 55.644 . . . . . . . . 25 L CA . 31287 1 118 . 1 . 1 25 25 LEU CB C 13 42.002 . . . . . . . . 25 L CB . 31287 1 119 . 1 . 1 25 25 LEU N N 15 120.736 . . . . . . . . 25 L N . 31287 1 120 . 1 . 1 26 26 GLN H H 1 8.137 . . . . . . . . 26 Q HN . 31287 1 121 . 1 . 1 26 26 GLN C C 13 176.334 . . . . . . . . 26 Q C . 31287 1 122 . 1 . 1 26 26 GLN CA C 13 55.783 . . . . . . . . 26 Q CA . 31287 1 123 . 1 . 1 26 26 GLN CB C 13 29.030 . . . . . . . . 26 Q CB . 31287 1 124 . 1 . 1 26 26 GLN N N 15 119.209 . . . . . . . . 26 Q N . 31287 1 125 . 1 . 1 27 27 GLY H H 1 8.278 . . . . . . . . 27 G HN . 31287 1 126 . 1 . 1 27 27 GLY C C 13 173.834 . . . . . . . . 27 G C . 31287 1 127 . 1 . 1 27 27 GLY CA C 13 45.441 . . . . . . . . 27 G CA . 31287 1 128 . 1 . 1 27 27 GLY N N 15 109.623 . . . . . . . . 27 G N . 31287 1 129 . 1 . 1 28 28 SER H H 1 8.236 . . . . . . . . 28 S HN . 31287 1 130 . 1 . 1 28 28 SER C C 13 175.919 . . . . . . . . 28 S C . 31287 1 131 . 1 . 1 28 28 SER CA C 13 57.537 . . . . . . . . 28 S CA . 31287 1 132 . 1 . 1 28 28 SER CB C 13 64.112 . . . . . . . . 28 S CB . 31287 1 133 . 1 . 1 28 28 SER N N 15 115.738 . . . . . . . . 28 S N . 31287 1 134 . 1 . 1 29 29 ILE H H 1 8.627 . . . . . . . . 29 I HN . 31287 1 135 . 1 . 1 29 29 ILE C C 13 176.544 . . . . . . . . 29 I C . 31287 1 136 . 1 . 1 29 29 ILE CA C 13 62.612 . . . . . . . . 29 I CA . 31287 1 137 . 1 . 1 29 29 ILE CB C 13 38.241 . . . . . . . . 29 I CB . 31287 1 138 . 1 . 1 29 29 ILE N N 15 124.045 . . . . . . . . 29 I N . 31287 1 139 . 1 . 1 30 30 ASP H H 1 8.207 . . . . . . . . 30 D HN . 31287 1 140 . 1 . 1 30 30 ASP C C 13 178.139 . . . . . . . . 30 D C . 31287 1 141 . 1 . 1 30 30 ASP CA C 13 57.567 . . . . . . . . 30 D CA . 31287 1 142 . 1 . 1 30 30 ASP CB C 13 40.280 . . . . . . . . 30 D CB . 31287 1 143 . 1 . 1 30 30 ASP N N 15 121.087 . . . . . . . . 30 D N . 31287 1 144 . 1 . 1 31 31 GLU H H 1 8.046 . . . . . . . . 31 E HN . 31287 1 145 . 1 . 1 31 31 GLU C C 13 178.682 . . . . . . . . 31 E C . 31287 1 146 . 1 . 1 31 31 GLU CA C 13 58.736 . . . . . . . . 31 E CA . 31287 1 147 . 1 . 1 31 31 GLU CB C 13 30.069 . . . . . . . . 31 E CB . 31287 1 148 . 1 . 1 31 31 GLU N N 15 118.258 . . . . . . . . 31 E N . 31287 1 149 . 1 . 1 32 32 THR H H 1 7.891 . . . . . . . . 32 T HN . 31287 1 150 . 1 . 1 32 32 THR C C 13 176.128 . . . . . . . . 32 T C . 31287 1 151 . 1 . 1 32 32 THR CA C 13 64.835 . . . . . . . . 32 T CA . 31287 1 152 . 1 . 1 32 32 THR CB C 13 69.155 . . . . . . . . 32 T CB . 31287 1 153 . 1 . 1 32 32 THR N N 15 114.154 . . . . . . . . 32 T N . 31287 1 154 . 1 . 1 33 33 ILE H H 1 8.207 . . . . . . . . 33 I HN . 31287 1 155 . 1 . 1 33 33 ILE C C 13 176.470 . . . . . . . . 33 I C . 31287 1 156 . 1 . 1 33 33 ILE CA C 13 64.462 . . . . . . . . 33 I CA . 31287 1 157 . 1 . 1 33 33 ILE CB C 13 37.164 . . . . . . . . 33 I CB . 31287 1 158 . 1 . 1 33 33 ILE N N 15 122.412 . . . . . . . . 33 I N . 31287 1 159 . 1 . 1 34 34 ASP H H 1 8.047 . . . . . . . . 34 D HN . 31287 1 160 . 1 . 1 34 34 ASP C C 13 179.087 . . . . . . . . 34 D C . 31287 1 161 . 1 . 1 34 34 ASP CA C 13 57.629 . . . . . . . . 34 D CA . 31287 1 162 . 1 . 1 34 34 ASP CB C 13 39.999 . . . . . . . . 34 D CB . 31287 1 163 . 1 . 1 34 34 ASP N N 15 119.584 . . . . . . . . 34 D N . 31287 1 164 . 1 . 1 35 35 LYS H H 1 7.683 . . . . . . . . 35 K HN . 31287 1 165 . 1 . 1 35 35 LYS C C 13 178.782 . . . . . . . . 35 K C . 31287 1 166 . 1 . 1 35 35 LYS CA C 13 58.266 . . . . . . . . 35 K CA . 31287 1 167 . 1 . 1 35 35 LYS CB C 13 31.851 . . . . . . . . 35 K CB . 31287 1 168 . 1 . 1 35 35 LYS N N 15 120.241 . . . . . . . . 35 K N . 31287 1 169 . 1 . 1 36 36 VAL H H 1 8.260 . . . . . . . . 36 V HN . 31287 1 170 . 1 . 1 36 36 VAL C C 13 177.778 . . . . . . . . 36 V C . 31287 1 171 . 1 . 1 36 36 VAL CA C 13 58.252 . . . . . . . . 36 V CA . 31287 1 172 . 1 . 1 36 36 VAL CB C 13 31.765 . . . . . . . . 36 V CB . 31287 1 173 . 1 . 1 36 36 VAL N N 15 119.764 . . . . . . . . 36 V N . 31287 1 174 . 1 . 1 37 37 ILE H H 1 8.467 . . . . . . . . 37 I HN . 31287 1 175 . 1 . 1 37 37 ILE C C 13 177.627 . . . . . . . . 37 I C . 31287 1 176 . 1 . 1 37 37 ILE CA C 13 62.698 . . . . . . . . 37 I CA . 31287 1 177 . 1 . 1 37 37 ILE CB C 13 38.854 . . . . . . . . 37 I CB . 31287 1 178 . 1 . 1 37 37 ILE N N 15 119.978 . . . . . . . . 37 I N . 31287 1 179 . 1 . 1 38 38 GLU H H 1 7.589 . . . . . . . . 38 E HN . 31287 1 180 . 1 . 1 38 38 GLU C C 13 179.532 . . . . . . . . 38 E C . 31287 1 181 . 1 . 1 38 38 GLU CA C 13 59.718 . . . . . . . . 38 E CA . 31287 1 182 . 1 . 1 38 38 GLU CB C 13 29.239 . . . . . . . . 38 E CB . 31287 1 183 . 1 . 1 38 38 GLU N N 15 120.192 . . . . . . . . 38 E N . 31287 1 184 . 1 . 1 39 39 ILE H H 1 7.863 . . . . . . . . 39 I HN . 31287 1 185 . 1 . 1 39 39 ILE C C 13 178.069 . . . . . . . . 39 I C . 31287 1 186 . 1 . 1 39 39 ILE CA C 13 64.396 . . . . . . . . 39 I CA . 31287 1 187 . 1 . 1 39 39 ILE CB C 13 38.290 . . . . . . . . 39 I CB . 31287 1 188 . 1 . 1 39 39 ILE N N 15 120.931 . . . . . . . . 39 I N . 31287 1 189 . 1 . 1 40 40 ALA H H 1 8.591 . . . . . . . . 40 A HN . 31287 1 190 . 1 . 1 40 40 ALA C C 13 179.869 . . . . . . . . 40 A C . 31287 1 191 . 1 . 1 40 40 ALA CA C 13 55.760 . . . . . . . . 40 A CA . 31287 1 192 . 1 . 1 40 40 ALA CB C 13 17.684 . . . . . . . . 40 A CB . 31287 1 193 . 1 . 1 40 40 ALA N N 15 123.024 . . . . . . . . 40 A N . 31287 1 194 . 1 . 1 41 41 LYS H H 1 8.399 . . . . . . . . 41 K HN . 31287 1 195 . 1 . 1 41 41 LYS C C 13 181.411 . . . . . . . . 41 K C . 31287 1 196 . 1 . 1 41 41 LYS CA C 13 59.207 . . . . . . . . 41 K CA . 31287 1 197 . 1 . 1 41 41 LYS CB C 13 32.196 . . . . . . . . 41 K CB . 31287 1 198 . 1 . 1 41 41 LYS N N 15 118.551 . . . . . . . . 41 K N . 31287 1 199 . 1 . 1 42 42 GLU H H 1 7.858 . . . . . . . . 42 E HN . 31287 1 200 . 1 . 1 42 42 GLU C C 13 178.468 . . . . . . . . 42 E C . 31287 1 201 . 1 . 1 42 42 GLU CA C 13 59.147 . . . . . . . . 42 E CA . 31287 1 202 . 1 . 1 42 42 GLU CB C 13 29.395 . . . . . . . . 42 E CB . 31287 1 203 . 1 . 1 42 42 GLU N N 15 121.816 . . . . . . . . 42 E N . 31287 1 204 . 1 . 1 43 43 LYS H H 1 7.781 . . . . . . . . 43 K HN . 31287 1 205 . 1 . 1 43 43 LYS C C 13 175.967 . . . . . . . . 43 K C . 31287 1 206 . 1 . 1 43 43 LYS CA C 13 56.257 . . . . . . . . 43 K CA . 31287 1 207 . 1 . 1 43 43 LYS CB C 13 33.075 . . . . . . . . 43 K CB . 31287 1 208 . 1 . 1 43 43 LYS N N 15 116.891 . . . . . . . . 43 K N . 31287 1 209 . 1 . 1 44 44 GLY H H 1 7.722 . . . . . . . . 44 G HN . 31287 1 210 . 1 . 1 44 44 GLY C C 13 174.183 . . . . . . . . 44 G C . 31287 1 211 . 1 . 1 44 44 GLY CA C 13 45.365 . . . . . . . . 44 G CA . 31287 1 212 . 1 . 1 44 44 GLY N N 15 106.563 . . . . . . . . 44 G N . 31287 1 213 . 1 . 1 45 45 TYR H H 1 8.004 . . . . . . . . 45 Y HN . 31287 1 214 . 1 . 1 45 45 TYR C C 13 175.497 . . . . . . . . 45 Y C . 31287 1 215 . 1 . 1 45 45 TYR CA C 13 57.417 . . . . . . . . 45 Y CA . 31287 1 216 . 1 . 1 45 45 TYR CB C 13 39.758 . . . . . . . . 45 Y CB . 31287 1 217 . 1 . 1 45 45 TYR N N 15 120.350 . . . . . . . . 45 Y N . 31287 1 218 . 1 . 1 46 46 ASP H H 1 8.741 . . . . . . . . 46 D HN . 31287 1 219 . 1 . 1 46 46 ASP C C 13 178.186 . . . . . . . . 46 D C . 31287 1 220 . 1 . 1 46 46 ASP CA C 13 53.399 . . . . . . . . 46 D CA . 31287 1 221 . 1 . 1 46 46 ASP CB C 13 41.831 . . . . . . . . 46 D CB . 31287 1 222 . 1 . 1 46 46 ASP N N 15 120.459 . . . . . . . . 46 D N . 31287 1 223 . 1 . 1 47 47 PHE H H 1 8.129 . . . . . . . . 47 F HN . 31287 1 224 . 1 . 1 47 47 PHE C C 13 176.438 . . . . . . . . 47 F C . 31287 1 225 . 1 . 1 47 47 PHE CA C 13 60.813 . . . . . . . . 47 F CA . 31287 1 226 . 1 . 1 47 47 PHE CB C 13 38.716 . . . . . . . . 47 F CB . 31287 1 227 . 1 . 1 47 47 PHE N N 15 121.884 . . . . . . . . 47 F N . 31287 1 228 . 1 . 1 48 48 THR H H 1 8.583 . . . . . . . . 48 T HN . 31287 1 229 . 1 . 1 48 48 THR C C 13 176.306 . . . . . . . . 48 T C . 31287 1 230 . 1 . 1 48 48 THR CA C 13 66.688 . . . . . . . . 48 T CA . 31287 1 231 . 1 . 1 48 48 THR CB C 13 67.272 . . . . . . . . 48 T CB . 31287 1 232 . 1 . 1 48 48 THR N N 15 118.773 . . . . . . . . 48 T N . 31287 1 233 . 1 . 1 49 49 ALA H H 1 9.095 . . . . . . . . 49 A HN . 31287 1 234 . 1 . 1 49 49 ALA C C 13 179.516 . . . . . . . . 49 A C . 31287 1 235 . 1 . 1 49 49 ALA CA C 13 55.589 . . . . . . . . 49 A CA . 31287 1 236 . 1 . 1 49 49 ALA CB C 13 18.549 . . . . . . . . 49 A CB . 31287 1 237 . 1 . 1 49 49 ALA N N 15 122.916 . . . . . . . . 49 A N . 31287 1 238 . 1 . 1 50 50 THR H H 1 7.965 . . . . . . . . 50 T HN . 31287 1 239 . 1 . 1 50 50 THR C C 13 176.349 . . . . . . . . 50 T C . 31287 1 240 . 1 . 1 50 50 THR CA C 13 66.265 . . . . . . . . 50 T CA . 31287 1 241 . 1 . 1 50 50 THR CB C 13 68.564 . . . . . . . . 50 T CB . 31287 1 242 . 1 . 1 50 50 THR N N 15 111.948 . . . . . . . . 50 T N . 31287 1 243 . 1 . 1 51 51 GLU H H 1 7.635 . . . . . . . . 51 E HN . 31287 1 244 . 1 . 1 51 51 GLU C C 13 176.328 . . . . . . . . 51 E C . 31287 1 245 . 1 . 1 51 51 GLU CA C 13 56.286 . . . . . . . . 51 E CA . 31287 1 246 . 1 . 1 51 51 GLU CB C 13 30.034 . . . . . . . . 51 E CB . 31287 1 247 . 1 . 1 51 51 GLU N N 15 121.736 . . . . . . . . 51 E N . 31287 1 248 . 1 . 1 52 52 LEU H H 1 8.110 . . . . . . . . 52 L HN . 31287 1 249 . 1 . 1 52 52 LEU C C 13 176.498 . . . . . . . . 52 L C . 31287 1 250 . 1 . 1 52 52 LEU CA C 13 55.203 . . . . . . . . 52 L CA . 31287 1 251 . 1 . 1 52 52 LEU CB C 13 42.467 . . . . . . . . 52 L CB . 31287 1 252 . 1 . 1 52 52 LEU N N 15 122.773 . . . . . . . . 52 L N . 31287 1 253 . 1 . 1 53 53 LYS H H 1 7.858 . . . . . . . . 53 K HN . 31287 1 254 . 1 . 1 53 53 LYS C C 13 177.686 . . . . . . . . 53 K C . 31287 1 255 . 1 . 1 53 53 LYS CA C 13 58.005 . . . . . . . . 53 K CA . 31287 1 256 . 1 . 1 53 53 LYS CB C 13 31.230 . . . . . . . . 53 K CB . 31287 1 257 . 1 . 1 53 53 LYS N N 15 126.461 . . . . . . . . 53 K N . 31287 1 258 . 1 . 1 54 54 GLU H H 1 8.208 . . . . . . . . 54 E HN . 31287 1 259 . 1 . 1 54 54 GLU C C 13 175.678 . . . . . . . . 54 E C . 31287 1 260 . 1 . 1 54 54 GLU CA C 13 55.377 . . . . . . . . 54 E CA . 31287 1 261 . 1 . 1 54 54 GLU CB C 13 30.268 . . . . . . . . 54 E CB . 31287 1 262 . 1 . 1 54 54 GLU N N 15 123.070 . . . . . . . . 54 E N . 31287 1 263 . 1 . 1 55 55 TYR H H 1 7.595 . . . . . . . . 55 Y HN . 31287 1 264 . 1 . 1 55 55 TYR C C 13 176.243 . . . . . . . . 55 Y C . 31287 1 265 . 1 . 1 55 55 TYR CA C 13 50.988 . . . . . . . . 55 Y CA . 31287 1 266 . 1 . 1 55 55 TYR CB C 13 42.356 . . . . . . . . 55 Y CB . 31287 1 267 . 1 . 1 55 55 TYR N N 15 122.069 . . . . . . . . 55 Y N . 31287 1 268 . 1 . 1 56 56 MET H H 1 8.643 . . . . . . . . 56 M HN . 31287 1 269 . 1 . 1 56 56 MET C C 13 173.744 . . . . . . . . 56 M C . 31287 1 270 . 1 . 1 56 56 MET CA C 13 58.001 . . . . . . . . 56 M CA . 31287 1 271 . 1 . 1 56 56 MET CB C 13 34.583 . . . . . . . . 56 M CB . 31287 1 272 . 1 . 1 56 56 MET N N 15 116.254 . . . . . . . . 56 M N . 31287 1 273 . 1 . 1 57 57 GLU H H 1 7.613 . . . . . . . . 57 E HN . 31287 1 274 . 1 . 1 57 57 GLU C C 13 174.992 . . . . . . . . 57 E C . 31287 1 275 . 1 . 1 57 57 GLU CA C 13 57.578 . . . . . . . . 57 E CA . 31287 1 276 . 1 . 1 57 57 GLU CB C 13 31.438 . . . . . . . . 57 E CB . 31287 1 277 . 1 . 1 57 57 GLU N N 15 115.321 . . . . . . . . 57 E N . 31287 1 278 . 1 . 1 58 58 ASN H H 1 7.359 . . . . . . . . 58 N HN . 31287 1 279 . 1 . 1 58 58 ASN CA C 13 54.315 . . . . . . . . 58 N CA . 31287 1 280 . 1 . 1 58 58 ASN CB C 13 37.519 . . . . . . . . 58 N CB . 31287 1 281 . 1 . 1 58 58 ASN N N 15 115.770 . . . . . . . . 58 N N . 31287 1 282 . 1 . 1 59 59 PRO C C 13 177.041 . . . . . . . . 59 P C . 31287 1 283 . 1 . 1 59 59 PRO CA C 13 63.334 . . . . . . . . 59 P CA . 31287 1 284 . 1 . 1 59 59 PRO CB C 13 32.120 . . . . . . . . 59 P CB . 31287 1 285 . 1 . 1 60 60 SER H H 1 8.315 . . . . . . . . 60 S HN . 31287 1 286 . 1 . 1 60 60 SER C C 13 174.381 . . . . . . . . 60 S C . 31287 1 287 . 1 . 1 60 60 SER CA C 13 58.205 . . . . . . . . 60 S CA . 31287 1 288 . 1 . 1 60 60 SER CB C 13 63.897 . . . . . . . . 60 S CB . 31287 1 289 . 1 . 1 60 60 SER N N 15 116.047 . . . . . . . . 60 S N . 31287 1 290 . 1 . 1 61 61 ASP H H 1 8.368 . . . . . . . . 61 D HN . 31287 1 291 . 1 . 1 61 61 ASP C C 13 176.184 . . . . . . . . 61 D C . 31287 1 292 . 1 . 1 61 61 ASP CA C 13 54.318 . . . . . . . . 61 D CA . 31287 1 293 . 1 . 1 61 61 ASP CB C 13 41.210 . . . . . . . . 61 D CB . 31287 1 294 . 1 . 1 61 61 ASP N N 15 122.798 . . . . . . . . 61 D N . 31287 1 295 . 1 . 1 62 62 GLU H H 1 8.317 . . . . . . . . 62 E HN . 31287 1 296 . 1 . 1 62 62 GLU C C 13 176.455 . . . . . . . . 62 E C . 31287 1 297 . 1 . 1 62 62 GLU CA C 13 56.504 . . . . . . . . 62 E CA . 31287 1 298 . 1 . 1 62 62 GLU CB C 13 30.425 . . . . . . . . 62 E CB . 31287 1 299 . 1 . 1 62 62 GLU N N 15 121.048 . . . . . . . . 62 E N . 31287 1 300 . 1 . 1 63 63 GLU H H 1 8.403 . . . . . . . . 63 E HN . 31287 1 301 . 1 . 1 63 63 GLU C C 13 176.455 . . . . . . . . 63 E C . 31287 1 302 . 1 . 1 63 63 GLU CA C 13 56.406 . . . . . . . . 63 E CA . 31287 1 303 . 1 . 1 63 63 GLU CB C 13 30.478 . . . . . . . . 63 E CB . 31287 1 304 . 1 . 1 63 63 GLU N N 15 122.684 . . . . . . . . 63 E N . 31287 1 305 . 1 . 1 64 64 GLU H H 1 8.403 . . . . . . . . 64 E HN . 31287 1 306 . 1 . 1 64 64 GLU C C 13 176.266 . . . . . . . . 64 E C . 31287 1 307 . 1 . 1 64 64 GLU CA C 13 56.431 . . . . . . . . 64 E CA . 31287 1 308 . 1 . 1 64 64 GLU CB C 13 30.479 . . . . . . . . 64 E CB . 31287 1 309 . 1 . 1 64 64 GLU N N 15 122.172 . . . . . . . . 64 E N . 31287 1 310 . 1 . 1 65 65 GLU H H 1 8.483 . . . . . . . . 65 E HN . 31287 1 311 . 1 . 1 65 65 GLU C C 13 176.257 . . . . . . . . 65 E C . 31287 1 312 . 1 . 1 65 65 GLU CA C 13 56.370 . . . . . . . . 65 E CA . 31287 1 313 . 1 . 1 65 65 GLU CB C 13 30.430 . . . . . . . . 65 E CB . 31287 1 314 . 1 . 1 65 65 GLU N N 15 123.087 . . . . . . . . 65 E N . 31287 1 315 . 1 . 1 66 66 LEU H H 1 8.374 . . . . . . . . 66 L HN . 31287 1 316 . 1 . 1 66 66 LEU C C 13 177.395 . . . . . . . . 66 L C . 31287 1 317 . 1 . 1 66 66 LEU CA C 13 54.987 . . . . . . . . 66 L CA . 31287 1 318 . 1 . 1 66 66 LEU CB C 13 42.484 . . . . . . . . 66 L CB . 31287 1 319 . 1 . 1 66 66 LEU N N 15 124.576 . . . . . . . . 66 L N . 31287 1 320 . 1 . 1 67 67 SER H H 1 8.451 . . . . . . . . 67 S HN . 31287 1 321 . 1 . 1 67 67 SER C C 13 174.469 . . . . . . . . 67 S C . 31287 1 322 . 1 . 1 67 67 SER CA C 13 58.115 . . . . . . . . 67 S CA . 31287 1 323 . 1 . 1 67 67 SER CB C 13 64.145 . . . . . . . . 67 S CB . 31287 1 324 . 1 . 1 67 67 SER N N 15 117.489 . . . . . . . . 67 S N . 31287 1 325 . 1 . 1 68 68 ASP H H 1 8.471 . . . . . . . . 68 D HN . 31287 1 326 . 1 . 1 68 68 ASP C C 13 176.841 . . . . . . . . 68 D C . 31287 1 327 . 1 . 1 68 68 ASP CA C 13 54.815 . . . . . . . . 68 D CA . 31287 1 328 . 1 . 1 68 68 ASP CB C 13 41.007 . . . . . . . . 68 D CB . 31287 1 329 . 1 . 1 68 68 ASP N N 15 122.685 . . . . . . . . 68 D N . 31287 1 330 . 1 . 1 69 69 SER H H 1 8.281 . . . . . . . . 69 S HN . 31287 1 331 . 1 . 1 69 69 SER C C 13 175.125 . . . . . . . . 69 S C . 31287 1 332 . 1 . 1 69 69 SER CA C 13 59.172 . . . . . . . . 69 S CA . 31287 1 333 . 1 . 1 69 69 SER CB C 13 63.642 . . . . . . . . 69 S CB . 31287 1 334 . 1 . 1 69 69 SER N N 15 116.127 . . . . . . . . 69 S N . 31287 1 335 . 1 . 1 70 70 GLU H H 1 8.354 . . . . . . . . 70 E HN . 31287 1 336 . 1 . 1 70 70 GLU C C 13 176.873 . . . . . . . . 70 E C . 31287 1 337 . 1 . 1 70 70 GLU CA C 13 56.926 . . . . . . . . 70 E CA . 31287 1 338 . 1 . 1 70 70 GLU CB C 13 30.079 . . . . . . . . 70 E CB . 31287 1 339 . 1 . 1 70 70 GLU N N 15 122.719 . . . . . . . . 70 E N . 31287 1 340 . 1 . 1 71 71 LEU H H 1 8.079 . . . . . . . . 71 L HN . 31287 1 341 . 1 . 1 71 71 LEU C C 13 177.729 . . . . . . . . 71 L C . 31287 1 342 . 1 . 1 71 71 LEU CA C 13 55.574 . . . . . . . . 71 L CA . 31287 1 343 . 1 . 1 71 71 LEU CB C 13 42.342 . . . . . . . . 71 L CB . 31287 1 344 . 1 . 1 71 71 LEU N N 15 122.210 . . . . . . . . 71 L N . 31287 1 345 . 1 . 1 72 72 GLU H H 1 8.218 . . . . . . . . 72 E HN . 31287 1 346 . 1 . 1 72 72 GLU C C 13 176.359 . . . . . . . . 72 E C . 31287 1 347 . 1 . 1 72 72 GLU CA C 13 56.703 . . . . . . . . 72 E CA . 31287 1 348 . 1 . 1 72 72 GLU CB C 13 30.212 . . . . . . . . 72 E CB . 31287 1 349 . 1 . 1 72 72 GLU N N 15 121.296 . . . . . . . . 72 E N . 31287 1 350 . 1 . 1 73 73 ALA H H 1 8.153 . . . . . . . . 73 A HN . 31287 1 351 . 1 . 1 73 73 ALA C C 13 177.880 . . . . . . . . 73 A C . 31287 1 352 . 1 . 1 73 73 ALA CA C 13 52.615 . . . . . . . . 73 A CA . 31287 1 353 . 1 . 1 73 73 ALA CB C 13 19.240 . . . . . . . . 73 A CB . 31287 1 354 . 1 . 1 73 73 ALA N N 15 124.966 . . . . . . . . 73 A N . 31287 1 355 . 1 . 1 74 74 VAL H H 1 8.037 . . . . . . . . 74 V HN . 31287 1 356 . 1 . 1 74 74 VAL C C 13 176.180 . . . . . . . . 74 V C . 31287 1 357 . 1 . 1 74 74 VAL CA C 13 62.214 . . . . . . . . 74 V CA . 31287 1 358 . 1 . 1 74 74 VAL CB C 13 32.768 . . . . . . . . 74 V CB . 31287 1 359 . 1 . 1 74 74 VAL N N 15 119.281 . . . . . . . . 74 V N . 31287 1 360 . 1 . 1 75 75 ALA H H 1 8.364 . . . . . . . . 75 A HN . 31287 1 361 . 1 . 1 75 75 ALA C C 13 178.211 . . . . . . . . 75 A C . 31287 1 362 . 1 . 1 75 75 ALA CA C 13 52.705 . . . . . . . . 75 A CA . 31287 1 363 . 1 . 1 75 75 ALA CB C 13 19.246 . . . . . . . . 75 A CB . 31287 1 364 . 1 . 1 75 75 ALA N N 15 128.027 . . . . . . . . 75 A N . 31287 1 365 . 1 . 1 76 76 GLY H H 1 8.364 . . . . . . . . 76 G HN . 31287 1 366 . 1 . 1 76 76 GLY C C 13 173.802 . . . . . . . . 76 G C . 31287 1 367 . 1 . 1 76 76 GLY CA C 13 45.357 . . . . . . . . 76 G CA . 31287 1 368 . 1 . 1 76 76 GLY N N 15 109.128 . . . . . . . . 76 G N . 31287 1 369 . 1 . 1 77 77 GLY H H 1 7.940 . . . . . . . . 77 G HN . 31287 1 370 . 1 . 1 77 77 GLY CA C 13 46.037 . . . . . . . . 77 G CA . 31287 1 371 . 1 . 1 77 77 GLY N N 15 115.178 . . . . . . . . 77 G N . 31287 1 stop_ save_