data_52746 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52746 _Entry.Title ; Backbone assignments of PrgI* in 100mM NaCl, 20mM sodium phosphate, pH 7.2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-06 _Entry.Accession_date 2024-12-06 _Entry.Last_release_date 2024-12-06 _Entry.Original_release_date 2024-12-06 _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 . _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 Ruoqing Jia . . . 0009-0004-8884-233X 52746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 52746 '15N chemical shifts' 72 52746 '1H chemical shifts' 72 52746 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 . . 2024-12-13 . original BMRB . 52746 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52746 _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 ; De Novo Design of Protein Antagonists of Bacterial Pathogen Type III Secretion System Needle Assembly ; _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 Ruoqing Jia . . . . 52746 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52746 _Assembly.ID 1 _Assembly.Name PrgI* _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 no _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 PrgI* 1 $entity_1 . . yes native no no . . . 52746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52746 _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 ; MATPWSGYLDDVSAKFDTGV DNLQTQVTEALDKLAAKPSD PALLAAYQSKLSEYNLYRNA QSNTAKAFKDIDAAIIQNFR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _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 . MET . 52746 1 2 . ALA . 52746 1 3 . THR . 52746 1 4 . PRO . 52746 1 5 . TRP . 52746 1 6 . SER . 52746 1 7 . GLY . 52746 1 8 . TYR . 52746 1 9 . LEU . 52746 1 10 . ASP . 52746 1 11 . ASP . 52746 1 12 . VAL . 52746 1 13 . SER . 52746 1 14 . ALA . 52746 1 15 . LYS . 52746 1 16 . PHE . 52746 1 17 . ASP . 52746 1 18 . THR . 52746 1 19 . GLY . 52746 1 20 . VAL . 52746 1 21 . ASP . 52746 1 22 . ASN . 52746 1 23 . LEU . 52746 1 24 . GLN . 52746 1 25 . THR . 52746 1 26 . GLN . 52746 1 27 . VAL . 52746 1 28 . THR . 52746 1 29 . GLU . 52746 1 30 . ALA . 52746 1 31 . LEU . 52746 1 32 . ASP . 52746 1 33 . LYS . 52746 1 34 . LEU . 52746 1 35 . ALA . 52746 1 36 . ALA . 52746 1 37 . LYS . 52746 1 38 . PRO . 52746 1 39 . SER . 52746 1 40 . ASP . 52746 1 41 . PRO . 52746 1 42 . ALA . 52746 1 43 . LEU . 52746 1 44 . LEU . 52746 1 45 . ALA . 52746 1 46 . ALA . 52746 1 47 . TYR . 52746 1 48 . GLN . 52746 1 49 . SER . 52746 1 50 . LYS . 52746 1 51 . LEU . 52746 1 52 . SER . 52746 1 53 . GLU . 52746 1 54 . TYR . 52746 1 55 . ASN . 52746 1 56 . LEU . 52746 1 57 . TYR . 52746 1 58 . ARG . 52746 1 59 . ASN . 52746 1 60 . ALA . 52746 1 61 . GLN . 52746 1 62 . SER . 52746 1 63 . ASN . 52746 1 64 . THR . 52746 1 65 . ALA . 52746 1 66 . LYS . 52746 1 67 . ALA . 52746 1 68 . PHE . 52746 1 69 . LYS . 52746 1 70 . ASP . 52746 1 71 . ILE . 52746 1 72 . ASP . 52746 1 73 . ALA . 52746 1 74 . ALA . 52746 1 75 . ILE . 52746 1 76 . ILE . 52746 1 77 . GLN . 52746 1 78 . ASN . 52746 1 79 . PHE . 52746 1 80 . ARG . 52746 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 52746 1 . ALA 2 2 52746 1 . THR 3 3 52746 1 . PRO 4 4 52746 1 . TRP 5 5 52746 1 . SER 6 6 52746 1 . GLY 7 7 52746 1 . TYR 8 8 52746 1 . LEU 9 9 52746 1 . ASP 10 10 52746 1 . ASP 11 11 52746 1 . VAL 12 12 52746 1 . SER 13 13 52746 1 . ALA 14 14 52746 1 . LYS 15 15 52746 1 . PHE 16 16 52746 1 . ASP 17 17 52746 1 . THR 18 18 52746 1 . GLY 19 19 52746 1 . VAL 20 20 52746 1 . ASP 21 21 52746 1 . ASN 22 22 52746 1 . LEU 23 23 52746 1 . GLN 24 24 52746 1 . THR 25 25 52746 1 . GLN 26 26 52746 1 . VAL 27 27 52746 1 . THR 28 28 52746 1 . GLU 29 29 52746 1 . ALA 30 30 52746 1 . LEU 31 31 52746 1 . ASP 32 32 52746 1 . LYS 33 33 52746 1 . LEU 34 34 52746 1 . ALA 35 35 52746 1 . ALA 36 36 52746 1 . LYS 37 37 52746 1 . PRO 38 38 52746 1 . SER 39 39 52746 1 . ASP 40 40 52746 1 . PRO 41 41 52746 1 . ALA 42 42 52746 1 . LEU 43 43 52746 1 . LEU 44 44 52746 1 . ALA 45 45 52746 1 . ALA 46 46 52746 1 . TYR 47 47 52746 1 . GLN 48 48 52746 1 . SER 49 49 52746 1 . LYS 50 50 52746 1 . LEU 51 51 52746 1 . SER 52 52 52746 1 . GLU 53 53 52746 1 . TYR 54 54 52746 1 . ASN 55 55 52746 1 . LEU 56 56 52746 1 . TYR 57 57 52746 1 . ARG 58 58 52746 1 . ASN 59 59 52746 1 . ALA 60 60 52746 1 . GLN 61 61 52746 1 . SER 62 62 52746 1 . ASN 63 63 52746 1 . THR 64 64 52746 1 . ALA 65 65 52746 1 . LYS 66 66 52746 1 . ALA 67 67 52746 1 . PHE 68 68 52746 1 . LYS 69 69 52746 1 . ASP 70 70 52746 1 . ILE 71 71 52746 1 . ASP 72 72 52746 1 . ALA 73 73 52746 1 . ALA 74 74 52746 1 . ILE 75 75 52746 1 . ILE 76 76 52746 1 . GLN 77 77 52746 1 . ASN 78 78 52746 1 . PHE 79 79 52746 1 . ARG 80 80 52746 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 52746 _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 . 28901 organism . 'Salmonella typhimurium' 'Salmonella typhimurium' . . Bacteria . Salmonella enterica . . . . . . . . . . . . . 52746 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 52746 _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 . . pET-22b(+) . . . 52746 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52746 _Sample.ID 1 _Sample.Name PrgI*_NMR _Sample.Type solution _Sample.Sub_type . _Sample.Details '100mM NaCl, 20mM sodium phosphate, pH 7.2 in 25degC' _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 PrgI* '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52746 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52746 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52746 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 52746 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR buffer' _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 52746 1 pH 7.2 . pH 52746 1 pressure 1 . atm 52746 1 temperature 298.15 . K 52746 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52746 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52746 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52746 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52746 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 52746 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker_AV3 HD 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52746 _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 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52746 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52746 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52746 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52746 1 5 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52746 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 52746 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name PrgI_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52746 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52746 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52746 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 52746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PrgI-assigmment _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 '3D HNCO' . . . 52746 1 2 '3D HNCA' . . . 52746 1 3 '3D HNCACB' . . . 52746 1 4 '3D CBCA(CO)NH' . . . 52746 1 5 '3D 15N-separated NOESY' . . . 52746 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 . . 52746 1 2 $software_2 . . 52746 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 13 175.429 . . . . . . . . 1 M C . 52746 1 2 . 1 . 1 2 2 ALA H H 1 8.407 . . . . . . . . 2 A HN . 52746 1 3 . 1 . 1 2 2 ALA C C 13 177.457 . . . . . . . . 2 A C . 52746 1 4 . 1 . 1 2 2 ALA CA C 13 52.461 . . . . . . . . 2 A CA . 52746 1 5 . 1 . 1 2 2 ALA CB C 13 19.210 . . . . . . . . 2 A CB . 52746 1 6 . 1 . 1 2 2 ALA N N 15 125.947 . . . . . . . . 2 A N . 52746 1 7 . 1 . 1 3 3 THR H H 1 8.128 . . . . . . . . 3 T HN . 52746 1 8 . 1 . 1 3 3 THR CA C 13 59.420 . . . . . . . . 3 T CA . 52746 1 9 . 1 . 1 3 3 THR CB C 13 69.837 . . . . . . . . 3 T CB . 52746 1 10 . 1 . 1 3 3 THR N N 15 114.942 . . . . . . . . 3 T N . 52746 1 11 . 1 . 1 4 4 PRO C C 13 176.582 . . . . . . . . 4 P C . 52746 1 12 . 1 . 1 4 4 PRO CA C 13 63.590 . . . . . . . . 4 P CA . 52746 1 13 . 1 . 1 4 4 PRO CB C 13 31.688 . . . . . . . . 4 P CB . 52746 1 14 . 1 . 1 5 5 TRP H H 1 7.949 . . . . . . . . 5 W HN . 52746 1 15 . 1 . 1 5 5 TRP C C 13 176.406 . . . . . . . . 5 W C . 52746 1 16 . 1 . 1 5 5 TRP CA C 13 57.388 . . . . . . . . 5 W CA . 52746 1 17 . 1 . 1 5 5 TRP CB C 13 29.214 . . . . . . . . 5 W CB . 52746 1 18 . 1 . 1 5 5 TRP N N 15 119.935 . . . . . . . . 5 W N . 52746 1 19 . 1 . 1 6 6 SER H H 1 8.027 . . . . . . . . 6 S HN . 52746 1 20 . 1 . 1 6 6 SER C C 13 174.610 . . . . . . . . 6 S C . 52746 1 21 . 1 . 1 6 6 SER CA C 13 58.729 . . . . . . . . 6 S CA . 52746 1 22 . 1 . 1 6 6 SER CB C 13 63.856 . . . . . . . . 6 S CB . 52746 1 23 . 1 . 1 6 6 SER N N 15 118.414 . . . . . . . . 6 S N . 52746 1 24 . 1 . 1 7 7 GLY H H 1 7.429 . . . . . . . . 7 G HN . 52746 1 25 . 1 . 1 7 7 GLY C C 13 173.624 . . . . . . . . 7 G C . 52746 1 26 . 1 . 1 7 7 GLY CA C 13 45.188 . . . . . . . . 7 G CA . 52746 1 27 . 1 . 1 7 7 GLY N N 15 109.787 . . . . . . . . 7 G N . 52746 1 28 . 1 . 1 8 8 TYR H H 1 7.836 . . . . . . . . 8 Y HN . 52746 1 29 . 1 . 1 8 8 TYR C C 13 175.737 . . . . . . . . 8 Y C . 52746 1 30 . 1 . 1 8 8 TYR CA C 13 58.123 . . . . . . . . 8 Y CA . 52746 1 31 . 1 . 1 8 8 TYR CB C 13 38.723 . . . . . . . . 8 Y CB . 52746 1 32 . 1 . 1 8 8 TYR N N 15 119.717 . . . . . . . . 8 Y N . 52746 1 33 . 1 . 1 9 9 LEU H H 1 8.100 . . . . . . . . 9 L HN . 52746 1 34 . 1 . 1 9 9 LEU C C 13 176.712 . . . . . . . . 9 L C . 52746 1 35 . 1 . 1 9 9 LEU CA C 13 55.119 . . . . . . . . 9 L CA . 52746 1 36 . 1 . 1 9 9 LEU CB C 13 42.388 . . . . . . . . 9 L CB . 52746 1 37 . 1 . 1 9 9 LEU N N 15 123.481 . . . . . . . . 9 L N . 52746 1 38 . 1 . 1 10 10 ASP H H 1 8.086 . . . . . . . . 10 D HN . 52746 1 39 . 1 . 1 10 10 ASP C C 13 175.908 . . . . . . . . 10 D C . 52746 1 40 . 1 . 1 10 10 ASP CA C 13 54.491 . . . . . . . . 10 D CA . 52746 1 41 . 1 . 1 10 10 ASP CB C 13 41.341 . . . . . . . . 10 D CB . 52746 1 42 . 1 . 1 10 10 ASP N N 15 120.603 . . . . . . . . 10 D N . 52746 1 43 . 1 . 1 11 11 ASP H H 1 8.180 . . . . . . . . 11 D HN . 52746 1 44 . 1 . 1 11 11 ASP C C 13 176.375 . . . . . . . . 11 D C . 52746 1 45 . 1 . 1 11 11 ASP CA C 13 54.485 . . . . . . . . 11 D CA . 52746 1 46 . 1 . 1 11 11 ASP CB C 13 41.209 . . . . . . . . 11 D CB . 52746 1 47 . 1 . 1 11 11 ASP N N 15 120.290 . . . . . . . . 11 D N . 52746 1 48 . 1 . 1 12 12 VAL H H 1 8.122 . . . . . . . . 12 V HN . 52746 1 49 . 1 . 1 12 12 VAL C C 13 176.831 . . . . . . . . 12 V C . 52746 1 50 . 1 . 1 12 12 VAL CA C 13 63.024 . . . . . . . . 12 V CA . 52746 1 51 . 1 . 1 12 12 VAL CB C 13 31.993 . . . . . . . . 12 V CB . 52746 1 52 . 1 . 1 12 12 VAL N N 15 120.478 . . . . . . . . 12 V N . 52746 1 53 . 1 . 1 13 13 SER H H 1 8.323 . . . . . . . . 13 S HN . 52746 1 54 . 1 . 1 13 13 SER C C 13 174.630 . . . . . . . . 13 S C . 52746 1 55 . 1 . 1 13 13 SER CB C 13 63.727 . . . . . . . . 13 S CB . 52746 1 56 . 1 . 1 13 13 SER N N 15 118.114 . . . . . . . . 13 S N . 52746 1 57 . 1 . 1 14 14 ALA H H 1 8.066 . . . . . . . . 14 A HN . 52746 1 58 . 1 . 1 14 14 ALA C C 13 177.577 . . . . . . . . 14 A C . 52746 1 59 . 1 . 1 14 14 ALA CA C 13 52.750 . . . . . . . . 14 A CA . 52746 1 60 . 1 . 1 14 14 ALA CB C 13 19.066 . . . . . . . . 14 A CB . 52746 1 61 . 1 . 1 14 14 ALA N N 15 125.169 . . . . . . . . 14 A N . 52746 1 62 . 1 . 1 15 15 LYS H H 1 7.959 . . . . . . . . 15 K HN . 52746 1 63 . 1 . 1 15 15 LYS C C 13 176.276 . . . . . . . . 15 K C . 52746 1 64 . 1 . 1 15 15 LYS CA C 13 56.305 . . . . . . . . 15 K CA . 52746 1 65 . 1 . 1 15 15 LYS CB C 13 32.933 . . . . . . . . 15 K CB . 52746 1 66 . 1 . 1 15 15 LYS N N 15 119.446 . . . . . . . . 15 K N . 52746 1 67 . 1 . 1 16 16 PHE H H 1 8.173 . . . . . . . . 16 F HN . 52746 1 68 . 1 . 1 16 16 PHE C C 13 175.431 . . . . . . . . 16 F C . 52746 1 69 . 1 . 1 16 16 PHE CA C 13 57.622 . . . . . . . . 16 F CA . 52746 1 70 . 1 . 1 16 16 PHE CB C 13 39.529 . . . . . . . . 16 F CB . 52746 1 71 . 1 . 1 16 16 PHE N N 15 121.206 . . . . . . . . 16 F N . 52746 1 72 . 1 . 1 17 17 ASP H H 1 8.325 . . . . . . . . 17 D HN . 52746 1 73 . 1 . 1 17 17 ASP C C 13 176.512 . . . . . . . . 17 D C . 52746 1 74 . 1 . 1 17 17 ASP CA C 13 54.308 . . . . . . . . 17 D CA . 52746 1 75 . 1 . 1 17 17 ASP CB C 13 41.273 . . . . . . . . 17 D CB . 52746 1 76 . 1 . 1 17 17 ASP N N 15 122.098 . . . . . . . . 17 D N . 52746 1 77 . 1 . 1 18 18 THR H H 1 8.190 . . . . . . . . 18 T HN . 52746 1 78 . 1 . 1 18 18 THR C C 13 175.565 . . . . . . . . 18 T C . 52746 1 79 . 1 . 1 18 18 THR CA C 13 62.542 . . . . . . . . 18 T CA . 52746 1 80 . 1 . 1 18 18 THR CB C 13 69.622 . . . . . . . . 18 T CB . 52746 1 81 . 1 . 1 18 18 THR N N 15 114.498 . . . . . . . . 18 T N . 52746 1 82 . 1 . 1 19 19 GLY H H 1 8.465 . . . . . . . . 19 G HN . 52746 1 83 . 1 . 1 19 19 GLY C C 13 174.863 . . . . . . . . 19 G C . 52746 1 84 . 1 . 1 19 19 GLY CA C 13 45.787 . . . . . . . . 19 G CA . 52746 1 85 . 1 . 1 19 19 GLY N N 15 111.029 . . . . . . . . 19 G N . 52746 1 86 . 1 . 1 20 20 VAL H H 1 8.004 . . . . . . . . 20 V HN . 52746 1 87 . 1 . 1 20 20 VAL C C 13 175.350 . . . . . . . . 20 V C . 52746 1 88 . 1 . 1 20 20 VAL CA C 13 63.651 . . . . . . . . 20 V CA . 52746 1 89 . 1 . 1 20 20 VAL CB C 13 32.446 . . . . . . . . 20 V CB . 52746 1 90 . 1 . 1 20 20 VAL N N 15 119.562 . . . . . . . . 20 V N . 52746 1 91 . 1 . 1 21 21 ASP H H 1 8.232 . . . . . . . . 21 D HN . 52746 1 92 . 1 . 1 21 21 ASP C C 13 178.094 . . . . . . . . 21 D C . 52746 1 93 . 1 . 1 21 21 ASP CA C 13 55.685 . . . . . . . . 21 D CA . 52746 1 94 . 1 . 1 21 21 ASP CB C 13 42.036 . . . . . . . . 21 D CB . 52746 1 95 . 1 . 1 21 21 ASP N N 15 121.921 . . . . . . . . 21 D N . 52746 1 96 . 1 . 1 22 22 ASN H H 1 8.107 . . . . . . . . 22 N HN . 52746 1 97 . 1 . 1 22 22 ASN C C 13 177.423 . . . . . . . . 22 N C . 52746 1 98 . 1 . 1 22 22 ASN CA C 13 54.657 . . . . . . . . 22 N CA . 52746 1 99 . 1 . 1 22 22 ASN CB C 13 38.077 . . . . . . . . 22 N CB . 52746 1 100 . 1 . 1 22 22 ASN N N 15 118.837 . . . . . . . . 22 N N . 52746 1 101 . 1 . 1 23 23 LEU H H 1 8.080 . . . . . . . . 23 L HN . 52746 1 102 . 1 . 1 23 23 LEU C C 13 178.517 . . . . . . . . 23 L C . 52746 1 103 . 1 . 1 23 23 LEU CA C 13 57.755 . . . . . . . . 23 L CA . 52746 1 104 . 1 . 1 23 23 LEU CB C 13 41.855 . . . . . . . . 23 L CB . 52746 1 105 . 1 . 1 23 23 LEU N N 15 121.220 . . . . . . . . 23 L N . 52746 1 106 . 1 . 1 24 24 GLN H H 1 8.488 . . . . . . . . 24 Q HN . 52746 1 107 . 1 . 1 24 24 GLN C C 13 178.285 . . . . . . . . 24 Q C . 52746 1 108 . 1 . 1 24 24 GLN CA C 13 59.003 . . . . . . . . 24 Q CA . 52746 1 109 . 1 . 1 24 24 GLN CB C 13 27.916 . . . . . . . . 24 Q CB . 52746 1 110 . 1 . 1 24 24 GLN N N 15 119.766 . . . . . . . . 24 Q N . 52746 1 111 . 1 . 1 25 25 THR H H 1 8.040 . . . . . . . . 25 T HN . 52746 1 112 . 1 . 1 25 25 THR C C 13 176.098 . . . . . . . . 25 T C . 52746 1 113 . 1 . 1 25 25 THR CA C 13 65.629 . . . . . . . . 25 T CA . 52746 1 114 . 1 . 1 25 25 THR CB C 13 68.747 . . . . . . . . 25 T CB . 52746 1 115 . 1 . 1 25 25 THR N N 15 115.789 . . . . . . . . 25 T N . 52746 1 116 . 1 . 1 26 26 GLN H H 1 7.960 . . . . . . . . 26 Q HN . 52746 1 117 . 1 . 1 26 26 GLN C C 13 176.271 . . . . . . . . 26 Q C . 52746 1 118 . 1 . 1 26 26 GLN CA C 13 58.595 . . . . . . . . 26 Q CA . 52746 1 119 . 1 . 1 26 26 GLN CB C 13 28.675 . . . . . . . . 26 Q CB . 52746 1 120 . 1 . 1 26 26 GLN N N 15 120.567 . . . . . . . . 26 Q N . 52746 1 121 . 1 . 1 27 27 VAL H H 1 8.288 . . . . . . . . 27 V HN . 52746 1 122 . 1 . 1 27 27 VAL C C 13 177.051 . . . . . . . . 27 V C . 52746 1 123 . 1 . 1 27 27 VAL CA C 13 63.590 . . . . . . . . 27 V CA . 52746 1 124 . 1 . 1 27 27 VAL CB C 13 32.481 . . . . . . . . 27 V CB . 52746 1 125 . 1 . 1 27 27 VAL N N 15 122.371 . . . . . . . . 27 V N . 52746 1 126 . 1 . 1 28 28 THR H H 1 8.074 . . . . . . . . 28 T HN . 52746 1 127 . 1 . 1 28 28 THR C C 13 176.036 . . . . . . . . 28 T C . 52746 1 128 . 1 . 1 28 28 THR CA C 13 66.111 . . . . . . . . 28 T CA . 52746 1 129 . 1 . 1 28 28 THR CB C 13 68.496 . . . . . . . . 28 T CB . 52746 1 130 . 1 . 1 28 28 THR N N 15 116.764 . . . . . . . . 28 T N . 52746 1 131 . 1 . 1 29 29 GLU H H 1 8.410 . . . . . . . . 29 E HN . 52746 1 132 . 1 . 1 29 29 GLU C C 13 178.240 . . . . . . . . 29 E C . 52746 1 133 . 1 . 1 29 29 GLU CA C 13 59.068 . . . . . . . . 29 E CA . 52746 1 134 . 1 . 1 29 29 GLU CB C 13 29.681 . . . . . . . . 29 E CB . 52746 1 135 . 1 . 1 29 29 GLU N N 15 121.627 . . . . . . . . 29 E N . 52746 1 136 . 1 . 1 30 30 ALA H H 1 7.934 . . . . . . . . 30 A HN . 52746 1 137 . 1 . 1 30 30 ALA C C 13 180.490 . . . . . . . . 30 A C . 52746 1 138 . 1 . 1 30 30 ALA CA C 13 54.879 . . . . . . . . 30 A CA . 52746 1 139 . 1 . 1 30 30 ALA CB C 13 17.862 . . . . . . . . 30 A CB . 52746 1 140 . 1 . 1 30 30 ALA N N 15 121.620 . . . . . . . . 30 A N . 52746 1 141 . 1 . 1 31 31 LEU H H 1 8.562 . . . . . . . . 31 L HN . 52746 1 142 . 1 . 1 31 31 LEU C C 13 178.267 . . . . . . . . 31 L C . 52746 1 143 . 1 . 1 31 31 LEU CA C 13 57.391 . . . . . . . . 31 L CA . 52746 1 144 . 1 . 1 31 31 LEU CB C 13 41.109 . . . . . . . . 31 L CB . 52746 1 145 . 1 . 1 31 31 LEU N N 15 122.959 . . . . . . . . 31 L N . 52746 1 146 . 1 . 1 32 32 ASP H H 1 8.412 . . . . . . . . 32 D HN . 52746 1 147 . 1 . 1 32 32 ASP C C 13 178.140 . . . . . . . . 32 D C . 52746 1 148 . 1 . 1 32 32 ASP CA C 13 60.677 . . . . . . . . 32 D CA . 52746 1 149 . 1 . 1 32 32 ASP CB C 13 40.009 . . . . . . . . 32 D CB . 52746 1 150 . 1 . 1 32 32 ASP N N 15 120.292 . . . . . . . . 32 D N . 52746 1 151 . 1 . 1 33 33 LYS H H 1 7.867 . . . . . . . . 33 K HN . 52746 1 152 . 1 . 1 33 33 LYS C C 13 178.863 . . . . . . . . 33 K C . 52746 1 153 . 1 . 1 33 33 LYS CA C 13 60.772 . . . . . . . . 33 K CA . 52746 1 154 . 1 . 1 33 33 LYS CB C 13 32.697 . . . . . . . . 33 K CB . 52746 1 155 . 1 . 1 33 33 LYS N N 15 118.833 . . . . . . . . 33 K N . 52746 1 156 . 1 . 1 34 34 LEU H H 1 7.697 . . . . . . . . 34 L HN . 52746 1 157 . 1 . 1 34 34 LEU CA C 13 56.863 . . . . . . . . 34 L CA . 52746 1 158 . 1 . 1 34 34 LEU CB C 13 42.367 . . . . . . . . 34 L CB . 52746 1 159 . 1 . 1 34 34 LEU N N 15 120.926 . . . . . . . . 34 L N . 52746 1 160 . 1 . 1 35 35 ALA C C 13 177.356 . . . . . . . . 35 A C . 52746 1 161 . 1 . 1 36 36 ALA H H 1 6.999 . . . . . . . . 36 A HN . 52746 1 162 . 1 . 1 36 36 ALA C C 13 178.096 . . . . . . . . 36 A C . 52746 1 163 . 1 . 1 36 36 ALA CA C 13 53.011 . . . . . . . . 36 A CA . 52746 1 164 . 1 . 1 36 36 ALA CB C 13 19.273 . . . . . . . . 36 A CB . 52746 1 165 . 1 . 1 36 36 ALA N N 15 116.832 . . . . . . . . 36 A N . 52746 1 166 . 1 . 1 37 37 LYS H H 1 7.564 . . . . . . . . 37 K HN . 52746 1 167 . 1 . 1 37 37 LYS CA C 13 54.513 . . . . . . . . 37 K CA . 52746 1 168 . 1 . 1 37 37 LYS CB C 13 33.351 . . . . . . . . 37 K CB . 52746 1 169 . 1 . 1 37 37 LYS N N 15 119.853 . . . . . . . . 37 K N . 52746 1 170 . 1 . 1 38 38 PRO C C 13 177.566 . . . . . . . . 38 P C . 52746 1 171 . 1 . 1 38 38 PRO CA C 13 64.504 . . . . . . . . 38 P CA . 52746 1 172 . 1 . 1 39 39 SER H H 1 8.088 . . . . . . . . 39 S HN . 52746 1 173 . 1 . 1 39 39 SER C C 13 174.438 . . . . . . . . 39 S C . 52746 1 174 . 1 . 1 39 39 SER CA C 13 57.879 . . . . . . . . 39 S CA . 52746 1 175 . 1 . 1 39 39 SER CB C 13 63.951 . . . . . . . . 39 S CB . 52746 1 176 . 1 . 1 39 39 SER N N 15 112.481 . . . . . . . . 39 S N . 52746 1 177 . 1 . 1 40 40 ASP H H 1 7.850 . . . . . . . . 40 D HN . 52746 1 178 . 1 . 1 40 40 ASP CA C 13 52.415 . . . . . . . . 40 D CA . 52746 1 179 . 1 . 1 40 40 ASP CB C 13 42.884 . . . . . . . . 40 D CB . 52746 1 180 . 1 . 1 40 40 ASP N N 15 124.889 . . . . . . . . 40 D N . 52746 1 181 . 1 . 1 41 41 PRO C C 13 179.442 . . . . . . . . 41 P C . 52746 1 182 . 1 . 1 41 41 PRO CA C 13 64.939 . . . . . . . . 41 P CA . 52746 1 183 . 1 . 1 41 41 PRO CB C 13 32.098 . . . . . . . . 41 P CB . 52746 1 184 . 1 . 1 42 42 ALA H H 1 8.265 . . . . . . . . 42 A HN . 52746 1 185 . 1 . 1 42 42 ALA CA C 13 54.769 . . . . . . . . 42 A CA . 52746 1 186 . 1 . 1 42 42 ALA CB C 13 18.291 . . . . . . . . 42 A CB . 52746 1 187 . 1 . 1 42 42 ALA N N 15 122.557 . . . . . . . . 42 A N . 52746 1 188 . 1 . 1 44 44 LEU C C 13 178.258 . . . . . . . . 44 L C . 52746 1 189 . 1 . 1 45 45 ALA H H 1 7.931 . . . . . . . . 45 A HN . 52746 1 190 . 1 . 1 45 45 ALA C C 13 180.507 . . . . . . . . 45 A C . 52746 1 191 . 1 . 1 45 45 ALA CA C 13 54.880 . . . . . . . . 45 A CA . 52746 1 192 . 1 . 1 45 45 ALA CB C 13 18.074 . . . . . . . . 45 A CB . 52746 1 193 . 1 . 1 45 45 ALA N N 15 121.405 . . . . . . . . 45 A N . 52746 1 194 . 1 . 1 46 46 ALA H H 1 8.039 . . . . . . . . 46 A HN . 52746 1 195 . 1 . 1 46 46 ALA C C 13 180.068 . . . . . . . . 46 A C . 52746 1 196 . 1 . 1 46 46 ALA CA C 13 54.902 . . . . . . . . 46 A CA . 52746 1 197 . 1 . 1 46 46 ALA CB C 13 18.308 . . . . . . . . 46 A CB . 52746 1 198 . 1 . 1 46 46 ALA N N 15 120.870 . . . . . . . . 46 A N . 52746 1 199 . 1 . 1 47 47 TYR H H 1 7.856 . . . . . . . . 47 Y HN . 52746 1 200 . 1 . 1 47 47 TYR C C 13 176.149 . . . . . . . . 47 Y C . 52746 1 201 . 1 . 1 47 47 TYR CA C 13 60.883 . . . . . . . . 47 Y CA . 52746 1 202 . 1 . 1 47 47 TYR CB C 13 38.228 . . . . . . . . 47 Y CB . 52746 1 203 . 1 . 1 47 47 TYR N N 15 118.631 . . . . . . . . 47 Y N . 52746 1 204 . 1 . 1 48 48 GLN H H 1 8.546 . . . . . . . . 48 Q HN . 52746 1 205 . 1 . 1 48 48 GLN C C 13 179.181 . . . . . . . . 48 Q C . 52746 1 206 . 1 . 1 48 48 GLN CA C 13 58.962 . . . . . . . . 48 Q CA . 52746 1 207 . 1 . 1 48 48 GLN CB C 13 28.219 . . . . . . . . 48 Q CB . 52746 1 208 . 1 . 1 48 48 GLN N N 15 117.644 . . . . . . . . 48 Q N . 52746 1 209 . 1 . 1 49 49 SER H H 1 8.330 . . . . . . . . 49 S HN . 52746 1 210 . 1 . 1 49 49 SER C C 13 176.933 . . . . . . . . 49 S C . 52746 1 211 . 1 . 1 49 49 SER CA C 13 61.372 . . . . . . . . 49 S CA . 52746 1 212 . 1 . 1 49 49 SER CB C 13 62.972 . . . . . . . . 49 S CB . 52746 1 213 . 1 . 1 49 49 SER N N 15 114.991 . . . . . . . . 49 S N . 52746 1 214 . 1 . 1 50 50 LYS H H 1 7.949 . . . . . . . . 50 K HN . 52746 1 215 . 1 . 1 50 50 LYS C C 13 178.296 . . . . . . . . 50 K C . 52746 1 216 . 1 . 1 50 50 LYS CA C 13 57.245 . . . . . . . . 50 K CA . 52746 1 217 . 1 . 1 50 50 LYS CB C 13 30.808 . . . . . . . . 50 K CB . 52746 1 218 . 1 . 1 50 50 LYS N N 15 122.503 . . . . . . . . 50 K N . 52746 1 219 . 1 . 1 51 51 LEU H H 1 8.588 . . . . . . . . 51 L HN . 52746 1 220 . 1 . 1 51 51 LEU C C 13 176.472 . . . . . . . . 51 L C . 52746 1 221 . 1 . 1 51 51 LEU CA C 13 57.778 . . . . . . . . 51 L CA . 52746 1 222 . 1 . 1 51 51 LEU CB C 13 41.667 . . . . . . . . 51 L CB . 52746 1 223 . 1 . 1 51 51 LEU N N 15 121.325 . . . . . . . . 51 L N . 52746 1 224 . 1 . 1 52 52 SER H H 1 7.935 . . . . . . . . 52 S HN . 52746 1 225 . 1 . 1 52 52 SER C C 13 176.761 . . . . . . . . 52 S C . 52746 1 226 . 1 . 1 52 52 SER CA C 13 61.388 . . . . . . . . 52 S CA . 52746 1 227 . 1 . 1 52 52 SER CB C 13 62.821 . . . . . . . . 52 S CB . 52746 1 228 . 1 . 1 52 52 SER N N 15 113.305 . . . . . . . . 52 S N . 52746 1 229 . 1 . 1 53 53 GLU H H 1 7.927 . . . . . . . . 53 E HN . 52746 1 230 . 1 . 1 53 53 GLU C C 13 178.624 . . . . . . . . 53 E C . 52746 1 231 . 1 . 1 53 53 GLU CA C 13 59.449 . . . . . . . . 53 E CA . 52746 1 232 . 1 . 1 53 53 GLU CB C 13 29.855 . . . . . . . . 53 E CB . 52746 1 233 . 1 . 1 53 53 GLU N N 15 122.125 . . . . . . . . 53 E N . 52746 1 234 . 1 . 1 54 54 TYR H H 1 8.428 . . . . . . . . 54 Y HN . 52746 1 235 . 1 . 1 54 54 TYR C C 13 176.701 . . . . . . . . 54 Y C . 52746 1 236 . 1 . 1 54 54 TYR CA C 13 60.710 . . . . . . . . 54 Y CA . 52746 1 237 . 1 . 1 54 54 TYR CB C 13 38.852 . . . . . . . . 54 Y CB . 52746 1 238 . 1 . 1 54 54 TYR N N 15 120.423 . . . . . . . . 54 Y N . 52746 1 239 . 1 . 1 55 55 ASN H H 1 8.678 . . . . . . . . 55 N HN . 52746 1 240 . 1 . 1 55 55 ASN C C 13 176.766 . . . . . . . . 55 N C . 52746 1 241 . 1 . 1 55 55 ASN CA C 13 55.547 . . . . . . . . 55 N CA . 52746 1 242 . 1 . 1 55 55 ASN CB C 13 37.732 . . . . . . . . 55 N CB . 52746 1 243 . 1 . 1 55 55 ASN N N 15 118.226 . . . . . . . . 55 N N . 52746 1 244 . 1 . 1 56 56 LEU H H 1 8.138 . . . . . . . . 56 L HN . 52746 1 245 . 1 . 1 56 56 LEU C C 13 179.118 . . . . . . . . 56 L C . 52746 1 246 . 1 . 1 56 56 LEU CA C 13 57.622 . . . . . . . . 56 L CA . 52746 1 247 . 1 . 1 56 56 LEU CB C 13 42.189 . . . . . . . . 56 L CB . 52746 1 248 . 1 . 1 56 56 LEU N N 15 121.270 . . . . . . . . 56 L N . 52746 1 249 . 1 . 1 57 57 TYR H H 1 7.829 . . . . . . . . 57 Y HN . 52746 1 250 . 1 . 1 57 57 TYR C C 13 177.641 . . . . . . . . 57 Y C . 52746 1 251 . 1 . 1 57 57 TYR CA C 13 60.335 . . . . . . . . 57 Y CA . 52746 1 252 . 1 . 1 57 57 TYR CB C 13 38.723 . . . . . . . . 57 Y CB . 52746 1 253 . 1 . 1 57 57 TYR N N 15 119.689 . . . . . . . . 57 Y N . 52746 1 254 . 1 . 1 58 58 ARG H H 1 8.248 . . . . . . . . 58 R HN . 52746 1 255 . 1 . 1 58 58 ARG C C 13 177.792 . . . . . . . . 58 R C . 52746 1 256 . 1 . 1 58 58 ARG CA C 13 57.826 . . . . . . . . 58 R CA . 52746 1 257 . 1 . 1 58 58 ARG CB C 13 29.683 . . . . . . . . 58 R CB . 52746 1 258 . 1 . 1 58 58 ARG N N 15 119.205 . . . . . . . . 58 R N . 52746 1 259 . 1 . 1 59 59 ASN H H 1 8.086 . . . . . . . . 59 N HN . 52746 1 260 . 1 . 1 59 59 ASN C C 13 175.928 . . . . . . . . 59 N C . 52746 1 261 . 1 . 1 59 59 ASN CA C 13 54.334 . . . . . . . . 59 N CA . 52746 1 262 . 1 . 1 59 59 ASN CB C 13 38.534 . . . . . . . . 59 N CB . 52746 1 263 . 1 . 1 59 59 ASN N N 15 117.827 . . . . . . . . 59 N N . 52746 1 264 . 1 . 1 60 60 ALA H H 1 7.852 . . . . . . . . 60 A HN . 52746 1 265 . 1 . 1 60 60 ALA C C 13 178.524 . . . . . . . . 60 A C . 52746 1 266 . 1 . 1 60 60 ALA CA C 13 53.548 . . . . . . . . 60 A CA . 52746 1 267 . 1 . 1 60 60 ALA CB C 13 18.507 . . . . . . . . 60 A CB . 52746 1 268 . 1 . 1 60 60 ALA N N 15 122.955 . . . . . . . . 60 A N . 52746 1 269 . 1 . 1 61 61 GLN H H 1 8.005 . . . . . . . . 61 Q HN . 52746 1 270 . 1 . 1 61 61 GLN C C 13 176.284 . . . . . . . . 61 Q C . 52746 1 271 . 1 . 1 61 61 GLN CA C 13 56.307 . . . . . . . . 61 Q CA . 52746 1 272 . 1 . 1 61 61 GLN CB C 13 28.892 . . . . . . . . 61 Q CB . 52746 1 273 . 1 . 1 61 61 GLN N N 15 117.655 . . . . . . . . 61 Q N . 52746 1 274 . 1 . 1 62 62 SER H H 1 8.106 . . . . . . . . 62 S HN . 52746 1 275 . 1 . 1 62 62 SER C C 13 176.062 . . . . . . . . 62 S C . 52746 1 276 . 1 . 1 62 62 SER CA C 13 62.269 . . . . . . . . 62 S CA . 52746 1 277 . 1 . 1 62 62 SER CB C 13 63.152 . . . . . . . . 62 S CB . 52746 1 278 . 1 . 1 62 62 SER N N 15 115.213 . . . . . . . . 62 S N . 52746 1 279 . 1 . 1 63 63 ASN H H 1 8.318 . . . . . . . . 63 N HN . 52746 1 280 . 1 . 1 63 63 ASN C C 13 178.664 . . . . . . . . 63 N C . 52746 1 281 . 1 . 1 63 63 ASN CA C 13 53.434 . . . . . . . . 63 N CA . 52746 1 282 . 1 . 1 63 63 ASN CB C 13 38.789 . . . . . . . . 63 N CB . 52746 1 283 . 1 . 1 63 63 ASN N N 15 119.107 . . . . . . . . 63 N N . 52746 1 284 . 1 . 1 64 64 THR H H 1 8.015 . . . . . . . . 64 T HN . 52746 1 285 . 1 . 1 64 64 THR C C 13 174.606 . . . . . . . . 64 T C . 52746 1 286 . 1 . 1 64 64 THR CA C 13 61.548 . . . . . . . . 64 T CA . 52746 1 287 . 1 . 1 64 64 THR CB C 13 69.744 . . . . . . . . 64 T CB . 52746 1 288 . 1 . 1 64 64 THR N N 15 113.946 . . . . . . . . 64 T N . 52746 1 289 . 1 . 1 65 65 ALA H H 1 8.177 . . . . . . . . 65 A HN . 52746 1 290 . 1 . 1 65 65 ALA C C 13 177.931 . . . . . . . . 65 A C . 52746 1 291 . 1 . 1 65 65 ALA CA C 13 52.862 . . . . . . . . 65 A CA . 52746 1 292 . 1 . 1 65 65 ALA CB C 13 18.921 . . . . . . . . 65 A CB . 52746 1 293 . 1 . 1 65 65 ALA N N 15 125.870 . . . . . . . . 65 A N . 52746 1 294 . 1 . 1 66 66 LYS H H 1 8.102 . . . . . . . . 66 K HN . 52746 1 295 . 1 . 1 66 66 LYS C C 13 176.306 . . . . . . . . 66 K C . 52746 1 296 . 1 . 1 66 66 LYS CA C 13 56.481 . . . . . . . . 66 K CA . 52746 1 297 . 1 . 1 66 66 LYS CB C 13 32.932 . . . . . . . . 66 K CB . 52746 1 298 . 1 . 1 66 66 LYS N N 15 120.096 . . . . . . . . 66 K N . 52746 1 299 . 1 . 1 67 67 ALA H H 1 8.121 . . . . . . . . 67 A HN . 52746 1 300 . 1 . 1 67 67 ALA C C 13 177.459 . . . . . . . . 67 A C . 52746 1 301 . 1 . 1 67 67 ALA CA C 13 52.494 . . . . . . . . 67 A CA . 52746 1 302 . 1 . 1 67 67 ALA CB C 13 19.086 . . . . . . . . 67 A CB . 52746 1 303 . 1 . 1 67 67 ALA N N 15 124.224 . . . . . . . . 67 A N . 52746 1 304 . 1 . 1 68 68 PHE H H 1 8.109 . . . . . . . . 68 F HN . 52746 1 305 . 1 . 1 68 68 PHE C C 13 175.710 . . . . . . . . 68 F C . 52746 1 306 . 1 . 1 68 68 PHE CA C 13 57.851 . . . . . . . . 68 F CA . 52746 1 307 . 1 . 1 68 68 PHE CB C 13 39.304 . . . . . . . . 68 F CB . 52746 1 308 . 1 . 1 68 68 PHE N N 15 119.290 . . . . . . . . 68 F N . 52746 1 309 . 1 . 1 69 69 LYS H H 1 8.134 . . . . . . . . 69 K HN . 52746 1 310 . 1 . 1 69 69 LYS C C 13 175.940 . . . . . . . . 69 K C . 52746 1 311 . 1 . 1 69 69 LYS CA C 13 56.360 . . . . . . . . 69 K CA . 52746 1 312 . 1 . 1 69 69 LYS CB C 13 33.224 . . . . . . . . 69 K CB . 52746 1 313 . 1 . 1 69 69 LYS N N 15 122.342 . . . . . . . . 69 K N . 52746 1 314 . 1 . 1 70 70 ASP H H 1 8.255 . . . . . . . . 70 D HN . 52746 1 315 . 1 . 1 70 70 ASP C C 13 176.473 . . . . . . . . 70 D C . 52746 1 316 . 1 . 1 70 70 ASP CA C 13 54.576 . . . . . . . . 70 D CA . 52746 1 317 . 1 . 1 70 70 ASP CB C 13 41.105 . . . . . . . . 70 D CB . 52746 1 318 . 1 . 1 70 70 ASP N N 15 121.493 . . . . . . . . 70 D N . 52746 1 319 . 1 . 1 71 71 ILE H H 1 8.032 . . . . . . . . 71 I HN . 52746 1 320 . 1 . 1 71 71 ILE C C 13 176.006 . . . . . . . . 71 I C . 52746 1 321 . 1 . 1 71 71 ILE CA C 13 61.660 . . . . . . . . 71 I CA . 52746 1 322 . 1 . 1 71 71 ILE CB C 13 38.835 . . . . . . . . 71 I CB . 52746 1 323 . 1 . 1 71 71 ILE N N 15 120.425 . . . . . . . . 71 I N . 52746 1 324 . 1 . 1 72 72 ASP H H 1 8.247 . . . . . . . . 72 D HN . 52746 1 325 . 1 . 1 72 72 ASP C C 13 176.346 . . . . . . . . 72 D C . 52746 1 326 . 1 . 1 72 72 ASP CA C 13 54.724 . . . . . . . . 72 D CA . 52746 1 327 . 1 . 1 72 72 ASP CB C 13 41.250 . . . . . . . . 72 D CB . 52746 1 328 . 1 . 1 72 72 ASP N N 15 123.615 . . . . . . . . 72 D N . 52746 1 329 . 1 . 1 73 73 ALA H H 1 8.108 . . . . . . . . 73 A HN . 52746 1 330 . 1 . 1 73 73 ALA CA C 13 53.071 . . . . . . . . 73 A CA . 52746 1 331 . 1 . 1 73 73 ALA CB C 13 19.056 . . . . . . . . 73 A CB . 52746 1 332 . 1 . 1 73 73 ALA N N 15 124.425 . . . . . . . . 73 A N . 52746 1 333 . 1 . 1 74 74 ALA C C 13 177.994 . . . . . . . . 74 A C . 52746 1 334 . 1 . 1 74 74 ALA CA C 13 52.967 . . . . . . . . 74 A CA . 52746 1 335 . 1 . 1 74 74 ALA CB C 13 18.977 . . . . . . . . 74 A CB . 52746 1 336 . 1 . 1 75 75 ILE H H 1 7.918 . . . . . . . . 75 I HN . 52746 1 337 . 1 . 1 75 75 ILE C C 13 176.584 . . . . . . . . 75 I C . 52746 1 338 . 1 . 1 75 75 ILE CA C 13 61.299 . . . . . . . . 75 I CA . 52746 1 339 . 1 . 1 75 75 ILE CB C 13 38.391 . . . . . . . . 75 I CB . 52746 1 340 . 1 . 1 75 75 ILE N N 15 119.346 . . . . . . . . 75 I N . 52746 1 341 . 1 . 1 76 76 ILE H H 1 7.990 . . . . . . . . 76 I HN . 52746 1 342 . 1 . 1 76 76 ILE C C 13 176.351 . . . . . . . . 76 I C . 52746 1 343 . 1 . 1 76 76 ILE CA C 13 61.421 . . . . . . . . 76 I CA . 52746 1 344 . 1 . 1 76 76 ILE CB C 13 38.306 . . . . . . . . 76 I CB . 52746 1 345 . 1 . 1 76 76 ILE N N 15 123.983 . . . . . . . . 76 I N . 52746 1 346 . 1 . 1 77 77 GLN H H 1 8.297 . . . . . . . . 77 Q HN . 52746 1 347 . 1 . 1 77 77 GLN C C 13 177.031 . . . . . . . . 77 Q C . 52746 1 348 . 1 . 1 77 77 GLN CA C 13 55.939 . . . . . . . . 77 Q CA . 52746 1 349 . 1 . 1 77 77 GLN CB C 13 29.356 . . . . . . . . 77 Q CB . 52746 1 350 . 1 . 1 77 77 GLN N N 15 123.495 . . . . . . . . 77 Q N . 52746 1 351 . 1 . 1 78 78 ASN H H 1 8.282 . . . . . . . . 78 N HN . 52746 1 352 . 1 . 1 78 78 ASN C C 13 176.380 . . . . . . . . 78 N C . 52746 1 353 . 1 . 1 78 78 ASN CA C 13 54.664 . . . . . . . . 78 N CA . 52746 1 354 . 1 . 1 78 78 ASN CB C 13 38.731 . . . . . . . . 78 N CB . 52746 1 355 . 1 . 1 78 78 ASN N N 15 119.209 . . . . . . . . 78 N N . 52746 1 356 . 1 . 1 79 79 PHE H H 1 8.121 . . . . . . . . 79 F HN . 52746 1 357 . 1 . 1 79 79 PHE C C 13 174.692 . . . . . . . . 79 F C . 52746 1 358 . 1 . 1 79 79 PHE CA C 13 57.651 . . . . . . . . 79 F CA . 52746 1 359 . 1 . 1 79 79 PHE CB C 13 39.526 . . . . . . . . 79 F CB . 52746 1 360 . 1 . 1 79 79 PHE N N 15 120.671 . . . . . . . . 79 F N . 52746 1 361 . 1 . 1 80 80 ARG H H 1 7.760 . . . . . . . . 80 R HN . 52746 1 362 . 1 . 1 80 80 ARG CA C 13 57.566 . . . . . . . . 80 R CA . 52746 1 363 . 1 . 1 80 80 ARG CB C 13 31.517 . . . . . . . . 80 R CB . 52746 1 364 . 1 . 1 80 80 ARG N N 15 127.055 . . . . . . . . 80 R N . 52746 1 stop_ save_