data_26591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26591 _Entry.Title ; NMR Characterization of the Type III Secretion System Tip Chaperone Protein PcrG of Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-22 _Entry.Accession_date 2015-06-22 _Entry.Last_release_date 2015-12-18 _Entry.Original_release_date 2015-12-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Kawaljit Kaur . . . 26591 2 Roberto 'De Guzman' . . . 26591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 26591 '15N chemical shifts' 75 26591 '1H chemical shifts' 74 26591 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 . . 2015-12-18 . original BMRB . 26591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26592 LcrG 26591 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26591 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26259880 _Citation.Full_citation . _Citation.Title ; The LcrG Tip Chaperone Protein of the Yersinia pestis Type III Secretion System Is Partially Folded ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 427 _Citation.Journal_issue 19 _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 3096 _Citation.Page_last 3109 _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Sukanya Chaudhury . . . 26591 1 2 Bryce Nordhues . . . 26591 1 3 Kawaljit Kaur . . . 26591 1 4 Na Zhang . . . 26591 1 5 Roberto 'De Guzman' . . . 26591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26591 _Assembly.ID 1 _Assembly.Name PcrG9-76 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8520.5 _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 PcrG9-76 1 $PcrG9-76 A . yes native no no . . . 26591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PcrG9-76 _Entity.Sf_category entity _Entity.Sf_framecode PcrG9-76 _Entity.Entry_ID 26591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PcrG9-76 _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 ; EDTLRATVQAAELAIRDSEE RGRLLAEMWQGLGLAADAGE LLFQAPERELARAAEEELLA ELRRMRSSGSENLYFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 77-84 corresponds to cloning artifact' _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment PcrG9-76 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Chaperone to type III secretion system tip protein PcrV' 26591 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 9 GLU . 26591 1 2 10 ASP . 26591 1 3 11 THR . 26591 1 4 12 LEU . 26591 1 5 13 ARG . 26591 1 6 14 ALA . 26591 1 7 15 THR . 26591 1 8 16 VAL . 26591 1 9 17 GLN . 26591 1 10 18 ALA . 26591 1 11 19 ALA . 26591 1 12 20 GLU . 26591 1 13 21 LEU . 26591 1 14 22 ALA . 26591 1 15 23 ILE . 26591 1 16 24 ARG . 26591 1 17 25 ASP . 26591 1 18 26 SER . 26591 1 19 27 GLU . 26591 1 20 28 GLU . 26591 1 21 29 ARG . 26591 1 22 30 GLY . 26591 1 23 31 ARG . 26591 1 24 32 LEU . 26591 1 25 33 LEU . 26591 1 26 34 ALA . 26591 1 27 35 GLU . 26591 1 28 36 MET . 26591 1 29 37 TRP . 26591 1 30 38 GLN . 26591 1 31 39 GLY . 26591 1 32 40 LEU . 26591 1 33 41 GLY . 26591 1 34 42 LEU . 26591 1 35 43 ALA . 26591 1 36 44 ALA . 26591 1 37 45 ASP . 26591 1 38 46 ALA . 26591 1 39 47 GLY . 26591 1 40 48 GLU . 26591 1 41 49 LEU . 26591 1 42 50 LEU . 26591 1 43 51 PHE . 26591 1 44 52 GLN . 26591 1 45 53 ALA . 26591 1 46 54 PRO . 26591 1 47 55 GLU . 26591 1 48 56 ARG . 26591 1 49 57 GLU . 26591 1 50 58 LEU . 26591 1 51 59 ALA . 26591 1 52 60 ARG . 26591 1 53 61 ALA . 26591 1 54 62 ALA . 26591 1 55 63 GLU . 26591 1 56 64 GLU . 26591 1 57 65 GLU . 26591 1 58 66 LEU . 26591 1 59 67 LEU . 26591 1 60 68 ALA . 26591 1 61 69 GLU . 26591 1 62 70 LEU . 26591 1 63 71 ARG . 26591 1 64 72 ARG . 26591 1 65 73 MET . 26591 1 66 74 ARG . 26591 1 67 75 SER . 26591 1 68 76 SER . 26591 1 69 77 GLY . 26591 1 70 78 SER . 26591 1 71 79 GLU . 26591 1 72 80 ASN . 26591 1 73 81 LEU . 26591 1 74 82 TYR . 26591 1 75 83 PHE . 26591 1 76 84 GLN . 26591 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 . GLU 1 1 26591 1 . ASP 2 2 26591 1 . THR 3 3 26591 1 . LEU 4 4 26591 1 . ARG 5 5 26591 1 . ALA 6 6 26591 1 . THR 7 7 26591 1 . VAL 8 8 26591 1 . GLN 9 9 26591 1 . ALA 10 10 26591 1 . ALA 11 11 26591 1 . GLU 12 12 26591 1 . LEU 13 13 26591 1 . ALA 14 14 26591 1 . ILE 15 15 26591 1 . ARG 16 16 26591 1 . ASP 17 17 26591 1 . SER 18 18 26591 1 . GLU 19 19 26591 1 . GLU 20 20 26591 1 . ARG 21 21 26591 1 . GLY 22 22 26591 1 . ARG 23 23 26591 1 . LEU 24 24 26591 1 . LEU 25 25 26591 1 . ALA 26 26 26591 1 . GLU 27 27 26591 1 . MET 28 28 26591 1 . TRP 29 29 26591 1 . GLN 30 30 26591 1 . GLY 31 31 26591 1 . LEU 32 32 26591 1 . GLY 33 33 26591 1 . LEU 34 34 26591 1 . ALA 35 35 26591 1 . ALA 36 36 26591 1 . ASP 37 37 26591 1 . ALA 38 38 26591 1 . GLY 39 39 26591 1 . GLU 40 40 26591 1 . LEU 41 41 26591 1 . LEU 42 42 26591 1 . PHE 43 43 26591 1 . GLN 44 44 26591 1 . ALA 45 45 26591 1 . PRO 46 46 26591 1 . GLU 47 47 26591 1 . ARG 48 48 26591 1 . GLU 49 49 26591 1 . LEU 50 50 26591 1 . ALA 51 51 26591 1 . ARG 52 52 26591 1 . ALA 53 53 26591 1 . ALA 54 54 26591 1 . GLU 55 55 26591 1 . GLU 56 56 26591 1 . GLU 57 57 26591 1 . LEU 58 58 26591 1 . LEU 59 59 26591 1 . ALA 60 60 26591 1 . GLU 61 61 26591 1 . LEU 62 62 26591 1 . ARG 63 63 26591 1 . ARG 64 64 26591 1 . MET 65 65 26591 1 . ARG 66 66 26591 1 . SER 67 67 26591 1 . SER 68 68 26591 1 . GLY 69 69 26591 1 . SER 70 70 26591 1 . GLU 71 71 26591 1 . ASN 72 72 26591 1 . LEU 73 73 26591 1 . TYR 74 74 26591 1 . PHE 75 75 26591 1 . GLN 76 76 26591 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 26591 _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 $PcrG9-76 . 208964 organism . 'Pseudomonas aeruginosa' g-proteobacteria . . Bacteria . Pseudomonas aeruginosa PAO1 . . . . . . . . . . . . 26591 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 26591 _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 $PcrG9-76 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . 'A modified pET21a with a C-terminal TEV cleavage site, followed by a GB1 and Hexa-His affinity tag was used' 26591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26591 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PcrG '[U-99% 13C; U-99% 15N]' . . 1 $PcrG9-76 . . 0.7 . . mM . . . . 26591 1 2 'sodium chloride' 'natural abundance' . . . . . . . . . mM . . . . 26591 1 3 'sodium phosphate' 'natural abundance' . . . . . . . . . mM . . . . 26591 1 4 D2O 'natural abundance' . . . . . . 10 . . mM . . . . 26591 1 5 H2O 'natural abundance' . . . . . . 90 . . mM . . . . 26591 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 26591 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 26591 1 pH 7 . pH 26591 1 pressure 1 . atm 26591 1 temperature 273 . K 26591 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26591 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26591 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26591 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26591 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 26591 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 26591 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26591 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26591 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26591 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26591 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26591 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 external indirect 1 . . . . . . . . . 26591 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . . . . . 26591 1 N 15 DSS nitrogen . . . . ppm 0 external indirect 1 . . . . . . . . . 26591 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 26591 1 2 '3D HNCA' . . . 26591 1 3 '3D HNCACB' . . . 26591 1 4 '3D CBCA(CO)NH' . . . 26591 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 $NMRView . . 26591 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 GLU H H 1 8.204 . . 1 . . . . 9 E HN . 26591 1 2 . 1 1 1 1 GLU CA C 13 56.987 . . 1 . . . . 9 E CA . 26591 1 3 . 1 1 1 1 GLU CB C 13 30.333 . . 1 . . . . 9 E CB . 26591 1 4 . 1 1 1 1 GLU N N 15 121.039 . . 1 . . . . 9 E N . 26591 1 5 . 1 1 2 2 ASP H H 1 8.614 . . 1 . . . . 10 D HN . 26591 1 6 . 1 1 2 2 ASP CA C 13 54.778 . . 1 . . . . 10 D CA . 26591 1 7 . 1 1 2 2 ASP CB C 13 41.103 . . 1 . . . . 10 D CB . 26591 1 8 . 1 1 2 2 ASP N N 15 122.277 . . 1 . . . . 10 D N . 26591 1 9 . 1 1 3 3 THR H H 1 8.157 . . 1 . . . . 11 T HN . 26591 1 10 . 1 1 3 3 THR CA C 13 62.816 . . 1 . . . . 11 T CA . 26591 1 11 . 1 1 3 3 THR CB C 13 69.436 . . 1 . . . . 11 T CB . 26591 1 12 . 1 1 3 3 THR N N 15 114.746 . . 1 . . . . 11 T N . 26591 1 13 . 1 1 4 4 LEU H H 1 8.176 . . 1 . . . . 12 L HN . 26591 1 14 . 1 1 4 4 LEU CA C 13 56.062 . . 1 . . . . 12 L CA . 26591 1 15 . 1 1 4 4 LEU CB C 13 41.824 . . 1 . . . . 12 L CB . 26591 1 16 . 1 1 4 4 LEU N N 15 124.065 . . 1 . . . . 12 L N . 26591 1 17 . 1 1 5 5 ARG H H 1 8.172 . . 1 . . . . 13 R HN . 26591 1 18 . 1 1 5 5 ARG CA C 13 56.871 . . 1 . . . . 13 R CA . 26591 1 19 . 1 1 5 5 ARG CB C 13 30.465 . . 1 . . . . 13 R CB . 26591 1 20 . 1 1 5 5 ARG N N 15 120.795 . . 1 . . . . 13 R N . 26591 1 21 . 1 1 6 6 ALA H H 1 8.227 . . 1 . . . . 14 A HN . 26591 1 22 . 1 1 6 6 ALA CA C 13 53.376 . . 1 . . . . 14 A CA . 26591 1 23 . 1 1 6 6 ALA CB C 13 19.205 . . 1 . . . . 14 A CB . 26591 1 24 . 1 1 6 6 ALA N N 15 123.807 . . 1 . . . . 14 A N . 26591 1 25 . 1 1 7 7 THR H H 1 8.087 . . 1 . . . . 15 T HN . 26591 1 26 . 1 1 7 7 THR CA C 13 63.213 . . 1 . . . . 15 T CA . 26591 1 27 . 1 1 7 7 THR CB C 13 69.651 . . 1 . . . . 15 T CB . 26591 1 28 . 1 1 7 7 THR N N 15 114.162 . . 1 . . . . 15 T N . 26591 1 29 . 1 1 8 8 VAL H H 1 8.153 . . 1 . . . . 16 V HN . 26591 1 30 . 1 1 8 8 VAL CA C 13 63.429 . . 1 . . . . 16 V CA . 26591 1 31 . 1 1 8 8 VAL CB C 13 32.495 . . 1 . . . . 16 V CB . 26591 1 32 . 1 1 8 8 VAL N N 15 122.877 . . 1 . . . . 16 V N . 26591 1 33 . 1 1 9 9 GLN H H 1 8.432 . . 1 . . . . 17 Q HN . 26591 1 34 . 1 1 9 9 GLN CA C 13 56.622 . . 1 . . . . 17 Q CA . 26591 1 35 . 1 1 9 9 GLN CB C 13 29.180 . . 1 . . . . 17 Q CB . 26591 1 36 . 1 1 9 9 GLN N N 15 122.997 . . 1 . . . . 17 Q N . 26591 1 37 . 1 1 10 10 ALA H H 1 8.276 . . 1 . . . . 18 A HN . 26591 1 38 . 1 1 10 10 ALA CA C 13 53.684 . . 1 . . . . 18 A CA . 26591 1 39 . 1 1 10 10 ALA CB C 13 18.881 . . 1 . . . . 18 A CB . 26591 1 40 . 1 1 10 10 ALA N N 15 124.596 . . 1 . . . . 18 A N . 26591 1 41 . 1 1 11 11 ALA H H 1 8.246 . . 1 . . . . 19 A HN . 26591 1 42 . 1 1 11 11 ALA CA C 13 53.655 . . 1 . . . . 19 A CA . 26591 1 43 . 1 1 11 11 ALA CB C 13 18.965 . . 1 . . . . 19 A CB . 26591 1 44 . 1 1 11 11 ALA N N 15 122.681 . . 1 . . . . 19 A N . 26591 1 45 . 1 1 12 12 GLU H H 1 8.260 . . 1 . . . . 20 E HN . 26591 1 46 . 1 1 12 12 GLU CA C 13 57.806 . . 1 . . . . 20 E CA . 26591 1 47 . 1 1 12 12 GLU CB C 13 29.861 . . 1 . . . . 20 E CB . 26591 1 48 . 1 1 12 12 GLU N N 15 118.771 . . 1 . . . . 20 E N . 26591 1 49 . 1 1 13 13 LEU H H 1 7.989 . . 1 . . . . 21 L HN . 26591 1 50 . 1 1 13 13 LEU CA C 13 56.111 . . 1 . . . . 21 L CA . 26591 1 51 . 1 1 13 13 LEU CB C 13 42.053 . . 1 . . . . 21 L CB . 26591 1 52 . 1 1 13 13 LEU N N 15 121.590 . . 1 . . . . 21 L N . 26591 1 53 . 1 1 14 14 ALA H H 1 7.993 . . 1 . . . . 22 A HN . 26591 1 54 . 1 1 14 14 ALA CA C 13 53.542 . . 1 . . . . 22 A CA . 26591 1 55 . 1 1 14 14 ALA CB C 13 18.884 . . 1 . . . . 22 A CB . 26591 1 56 . 1 1 14 14 ALA N N 15 123.042 . . 1 . . . . 22 A N . 26591 1 57 . 1 1 15 15 ILE H H 1 7.867 . . 1 . . . . 23 I HN . 26591 1 58 . 1 1 15 15 ILE CA C 13 62.136 . . 1 . . . . 23 I CA . 26591 1 59 . 1 1 15 15 ILE CB C 13 38.370 . . 1 . . . . 23 I CB . 26591 1 60 . 1 1 15 15 ILE N N 15 119.176 . . 1 . . . . 23 I N . 26591 1 61 . 1 1 16 16 ARG H H 1 8.198 . . 1 . . . . 24 R HN . 26591 1 62 . 1 1 16 16 ARG CA C 13 57.138 . . 1 . . . . 24 R CA . 26591 1 63 . 1 1 16 16 ARG CB C 13 30.577 . . 1 . . . . 24 R CB . 26591 1 64 . 1 1 16 16 ARG N N 15 123.953 . . 1 . . . . 24 R N . 26591 1 65 . 1 1 17 17 ASP H H 1 8.341 . . 1 . . . . 25 D HN . 26591 1 66 . 1 1 17 17 ASP CA C 13 55.251 . . 1 . . . . 25 D CA . 26591 1 67 . 1 1 17 17 ASP CB C 13 41.186 . . 1 . . . . 25 D CB . 26591 1 68 . 1 1 17 17 ASP N N 15 120.672 . . 1 . . . . 25 D N . 26591 1 69 . 1 1 18 18 SER H H 1 8.233 . . 1 . . . . 26 S HN . 26591 1 70 . 1 1 18 18 SER CA C 13 61.253 . . 1 . . . . 26 S CA . 26591 1 71 . 1 1 18 18 SER CB C 13 63.409 . . 1 . . . . 26 S CB . 26591 1 72 . 1 1 18 18 SER N N 15 116.051 . . 1 . . . . 26 S N . 26591 1 73 . 1 1 19 19 GLU H H 1 8.482 . . 1 . . . . 27 E HN . 26591 1 74 . 1 1 19 19 GLU CA C 13 58.174 . . 1 . . . . 27 E CA . 26591 1 75 . 1 1 19 19 GLU CB C 13 29.677 . . 1 . . . . 27 E CB . 26591 1 76 . 1 1 19 19 GLU N N 15 123.337 . . 1 . . . . 27 E N . 26591 1 77 . 1 1 20 20 GLU H H 1 8.246 . . 1 . . . . 28 E HN . 26591 1 78 . 1 1 20 20 GLU CA C 13 58.496 . . 1 . . . . 28 E CA . 26591 1 79 . 1 1 20 20 GLU CB C 13 30.068 . . 1 . . . . 28 E CB . 26591 1 80 . 1 1 20 20 GLU N N 15 120.270 . . 1 . . . . 28 E N . 26591 1 81 . 1 1 21 21 ARG H H 1 8.330 . . 1 . . . . 29 R HN . 26591 1 82 . 1 1 21 21 ARG CA C 13 58.563 . . 1 . . . . 29 R CA . 26591 1 83 . 1 1 21 21 ARG CB C 13 30.219 . . 1 . . . . 29 R CB . 26591 1 84 . 1 1 21 21 ARG N N 15 121.270 . . 1 . . . . 29 R N . 26591 1 85 . 1 1 22 22 GLY H H 1 8.274 . . 1 . . . . 30 G HN . 26591 1 86 . 1 1 22 22 GLY CA C 13 46.610 . . 1 . . . . 30 G CA . 26591 1 87 . 1 1 22 22 GLY N N 15 106.863 . . 1 . . . . 30 G N . 26591 1 88 . 1 1 23 23 ARG H H 1 7.936 . . 1 . . . . 31 R HN . 26591 1 89 . 1 1 23 23 ARG CA C 13 58.106 . . 1 . . . . 31 R CA . 26591 1 90 . 1 1 23 23 ARG CB C 13 30.409 . . 1 . . . . 31 R CB . 26591 1 91 . 1 1 23 23 ARG N N 15 121.936 . . 1 . . . . 31 R N . 26591 1 92 . 1 1 24 24 LEU H H 1 8.107 . . 1 . . . . 32 L HN . 26591 1 93 . 1 1 24 24 LEU CA C 13 56.796 . . 1 . . . . 32 L CA . 26591 1 94 . 1 1 24 24 LEU CB C 13 41.880 . . 1 . . . . 32 L CB . 26591 1 95 . 1 1 24 24 LEU N N 15 121.121 . . 1 . . . . 32 L N . 26591 1 96 . 1 1 25 25 LEU H H 1 8.159 . . 1 . . . . 33 L HN . 26591 1 97 . 1 1 25 25 LEU CA C 13 56.786 . . 1 . . . . 33 L CA . 26591 1 98 . 1 1 25 25 LEU CB C 13 41.779 . . 1 . . . . 33 L CB . 26591 1 99 . 1 1 25 25 LEU N N 15 120.940 . . 1 . . . . 33 L N . 26591 1 100 . 1 1 26 26 ALA H H 1 7.941 . . 1 . . . . 34 A HN . 26591 1 101 . 1 1 26 26 ALA CA C 13 54.425 . . 1 . . . . 34 A CA . 26591 1 102 . 1 1 26 26 ALA CB C 13 18.464 . . 1 . . . . 34 A CB . 26591 1 103 . 1 1 26 26 ALA N N 15 121.502 . . 1 . . . . 34 A N . 26591 1 104 . 1 1 27 27 GLU H H 1 8.101 . . 1 . . . . 35 E HN . 26591 1 105 . 1 1 27 27 GLU CA C 13 58.137 . . 1 . . . . 35 E CA . 26591 1 106 . 1 1 27 27 GLU CB C 13 29.893 . . 1 . . . . 35 E CB . 26591 1 107 . 1 1 27 27 GLU N N 15 117.924 . . 1 . . . . 35 E N . 26591 1 108 . 1 1 28 28 MET H H 1 8.063 . . 1 . . . . 36 M HN . 26591 1 109 . 1 1 28 28 MET CA C 13 57.444 . . 1 . . . . 36 M CA . 26591 1 110 . 1 1 28 28 MET CB C 13 32.765 . . 1 . . . . 36 M CB . 26591 1 111 . 1 1 28 28 MET N N 15 120.004 . . 1 . . . . 36 M N . 26591 1 112 . 1 1 29 29 TRP H H 1 8.200 . . 1 . . . . 37 W HN . 26591 1 113 . 1 1 29 29 TRP CA C 13 58.514 . . 1 . . . . 37 W CA . 26591 1 114 . 1 1 29 29 TRP CB C 13 29.261 . . 1 . . . . 37 W CB . 26591 1 115 . 1 1 29 29 TRP N N 15 120.375 . . 1 . . . . 37 W N . 26591 1 116 . 1 1 30 30 GLN H H 1 8.089 . . 1 . . . . 38 Q HN . 26591 1 117 . 1 1 30 30 GLN CA C 13 57.348 . . 1 . . . . 38 Q CA . 26591 1 118 . 1 1 30 30 GLN CB C 13 28.945 . . 1 . . . . 38 Q CB . 26591 1 119 . 1 1 30 30 GLN N N 15 120.082 . . 1 . . . . 38 Q N . 26591 1 120 . 1 1 31 31 GLY H H 1 7.941 . . 1 . . . . 39 G HN . 26591 1 121 . 1 1 31 31 GLY CA C 13 45.806 . . 1 . . . . 39 G CA . 26591 1 122 . 1 1 31 31 GLY N N 15 108.168 . . 1 . . . . 39 G N . 26591 1 123 . 1 1 32 32 LEU H H 1 7.879 . . 1 . . . . 40 L HN . 26591 1 124 . 1 1 32 32 LEU CA C 13 55.336 . . 1 . . . . 40 L CA . 26591 1 125 . 1 1 32 32 LEU CB C 13 42.608 . . 1 . . . . 40 L CB . 26591 1 126 . 1 1 32 32 LEU N N 15 120.577 . . 1 . . . . 40 L N . 26591 1 127 . 1 1 33 33 GLY H H 1 8.231 . . 1 . . . . 41 G HN . 26591 1 128 . 1 1 33 33 GLY CA C 13 45.612 . . 1 . . . . 41 G CA . 26591 1 129 . 1 1 33 33 GLY N N 15 108.525 . . 1 . . . . 41 G N . 26591 1 130 . 1 1 34 34 LEU H H 1 7.907 . . 1 . . . . 42 L HN . 26591 1 131 . 1 1 34 34 LEU CA C 13 54.966 . . 1 . . . . 42 L CA . 26591 1 132 . 1 1 34 34 LEU CB C 13 42.542 . . 1 . . . . 42 L CB . 26591 1 133 . 1 1 34 34 LEU N N 15 120.971 . . 1 . . . . 42 L N . 26591 1 134 . 1 1 35 35 ALA H H 1 8.220 . . 1 . . . . 43 A HN . 26591 1 135 . 1 1 35 35 ALA CA C 13 52.388 . . 1 . . . . 43 A CA . 26591 1 136 . 1 1 35 35 ALA CB C 13 19.340 . . 1 . . . . 43 A CB . 26591 1 137 . 1 1 35 35 ALA N N 15 124.220 . . 1 . . . . 43 A N . 26591 1 138 . 1 1 36 36 ALA H H 1 8.233 . . 1 . . . . 44 A HN . 26591 1 139 . 1 1 36 36 ALA CA C 13 53.025 . . 1 . . . . 44 A CA . 26591 1 140 . 1 1 36 36 ALA CB C 13 19.234 . . 1 . . . . 44 A CB . 26591 1 141 . 1 1 36 36 ALA N N 15 123.030 . . 1 . . . . 44 A N . 26591 1 142 . 1 1 37 37 ASP H H 1 8.193 . . 1 . . . . 45 D HN . 26591 1 143 . 1 1 37 37 ASP CA C 13 54.242 . . 1 . . . . 45 D CA . 26591 1 144 . 1 1 37 37 ASP CB C 13 41.054 . . 1 . . . . 45 D CB . 26591 1 145 . 1 1 37 37 ASP N N 15 118.349 . . 1 . . . . 45 D N . 26591 1 146 . 1 1 38 38 ALA H H 1 8.095 . . 1 . . . . 46 A HN . 26591 1 147 . 1 1 38 38 ALA CA C 13 53.203 . . 1 . . . . 46 A CA . 26591 1 148 . 1 1 38 38 ALA CB C 13 19.217 . . 1 . . . . 46 A CB . 26591 1 149 . 1 1 38 38 ALA N N 15 124.087 . . 1 . . . . 46 A N . 26591 1 150 . 1 1 39 39 GLY H H 1 8.331 . . 1 . . . . 47 G HN . 26591 1 151 . 1 1 39 39 GLY CA C 13 45.602 . . 1 . . . . 47 G CA . 26591 1 152 . 1 1 39 39 GLY N N 15 107.239 . . 1 . . . . 47 G N . 26591 1 153 . 1 1 40 40 GLU H H 1 8.163 . . 1 . . . . 48 E HN . 26591 1 154 . 1 1 40 40 GLU CA C 13 56.983 . . 1 . . . . 48 E CA . 26591 1 155 . 1 1 40 40 GLU CB C 13 30.182 . . 1 . . . . 48 E CB . 26591 1 156 . 1 1 40 40 GLU N N 15 120.179 . . 1 . . . . 48 E N . 26591 1 157 . 1 1 41 41 LEU H H 1 8.067 . . 1 . . . . 49 L HN . 26591 1 158 . 1 1 41 41 LEU CA C 13 55.504 . . 1 . . . . 49 L CA . 26591 1 159 . 1 1 41 41 LEU CB C 13 42.011 . . 1 . . . . 49 L CB . 26591 1 160 . 1 1 41 41 LEU N N 15 121.718 . . 1 . . . . 49 L N . 26591 1 161 . 1 1 42 42 LEU H H 1 7.967 . . 1 . . . . 50 L HN . 26591 1 162 . 1 1 42 42 LEU CA C 13 55.283 . . 1 . . . . 50 L CA . 26591 1 163 . 1 1 42 42 LEU CB C 13 42.236 . . 1 . . . . 50 L CB . 26591 1 164 . 1 1 42 42 LEU N N 15 121.588 . . 1 . . . . 50 L N . 26591 1 165 . 1 1 43 43 PHE H H 1 7.993 . . 1 . . . . 51 F HN . 26591 1 166 . 1 1 43 43 PHE CA C 13 57.808 . . 1 . . . . 51 F CA . 26591 1 167 . 1 1 43 43 PHE CB C 13 39.428 . . 1 . . . . 51 F CB . 26591 1 168 . 1 1 43 43 PHE N N 15 119.559 . . 1 . . . . 51 F N . 26591 1 169 . 1 1 44 44 GLN H H 1 8.096 . . 1 . . . . 52 Q HN . 26591 1 170 . 1 1 44 44 GLN CA C 13 55.249 . . 1 . . . . 52 Q CA . 26591 1 171 . 1 1 44 44 GLN CB C 13 29.691 . . 1 . . . . 52 Q CB . 26591 1 172 . 1 1 44 44 GLN N N 15 121.453 . . 1 . . . . 52 Q N . 26591 1 173 . 1 1 45 45 ALA H H 1 8.259 . . 1 . . . . 53 A HN . 26591 1 174 . 1 1 45 45 ALA CA C 13 51.119 . . 1 . . . . 53 A CA . 26591 1 175 . 1 1 45 45 ALA CB C 13 18.046 . . 1 . . . . 53 A CB . 26591 1 176 . 1 1 45 45 ALA N N 15 126.312 . . 1 . . . . 53 A N . 26591 1 177 . 1 1 46 46 PRO CA C 13 63.705 . . 1 . . . . 54 P CA . 26591 1 178 . 1 1 46 46 PRO CB C 13 31.753 . . 1 . . . . 54 P CB . 26591 1 179 . 1 1 47 47 GLU H H 1 8.621 . . 1 . . . . 55 E HN . 26591 1 180 . 1 1 47 47 GLU CA C 13 57.799 . . 1 . . . . 55 E CA . 26591 1 181 . 1 1 47 47 GLU CB C 13 29.582 . . 1 . . . . 55 E CB . 26591 1 182 . 1 1 47 47 GLU N N 15 119.876 . . 1 . . . . 55 E N . 26591 1 183 . 1 1 48 48 ARG H H 1 8.331 . . 1 . . . . 56 R HN . 26591 1 184 . 1 1 48 48 ARG CA C 13 57.624 . . 1 . . . . 56 R CA . 26591 1 185 . 1 1 48 48 ARG CB C 13 29.660 . . 1 . . . . 56 R CB . 26591 1 186 . 1 1 48 48 ARG N N 15 121.175 . . 1 . . . . 56 R N . 26591 1 187 . 1 1 49 49 GLU H H 1 8.327 . . 1 . . . . 57 E HN . 26591 1 188 . 1 1 49 49 GLU CA C 13 57.821 . . 1 . . . . 57 E CA . 26591 1 189 . 1 1 49 49 GLU CB C 13 29.705 . . 1 . . . . 57 E CB . 26591 1 190 . 1 1 49 49 GLU N N 15 121.100 . . 1 . . . . 57 E N . 26591 1 191 . 1 1 50 50 LEU H H 1 8.108 . . 1 . . . . 58 L HN . 26591 1 192 . 1 1 50 50 LEU CA C 13 56.360 . . 1 . . . . 58 L CA . 26591 1 193 . 1 1 50 50 LEU CB C 13 42.081 . . 1 . . . . 58 L CB . 26591 1 194 . 1 1 50 50 LEU N N 15 122.373 . . 1 . . . . 58 L N . 26591 1 195 . 1 1 51 51 ALA H H 1 8.121 . . 1 . . . . 59 A HN . 26591 1 196 . 1 1 51 51 ALA CA C 13 53.591 . . 1 . . . . 59 A CA . 26591 1 197 . 1 1 51 51 ALA CB C 13 18.752 . . 1 . . . . 59 A CB . 26591 1 198 . 1 1 51 51 ALA N N 15 123.525 . . 1 . . . . 59 A N . 26591 1 199 . 1 1 52 52 ARG H H 1 8.145 . . 1 . . . . 60 R HN . 26591 1 200 . 1 1 52 52 ARG CA C 13 57.461 . . 1 . . . . 60 R CA . 26591 1 201 . 1 1 52 52 ARG CB C 13 30.400 . . 1 . . . . 60 R CB . 26591 1 202 . 1 1 52 52 ARG N N 15 119.879 . . 1 . . . . 60 R N . 26591 1 203 . 1 1 53 53 ALA H H 1 8.196 . . 1 . . . . 61 A HN . 26591 1 204 . 1 1 53 53 ALA CA C 13 53.981 . . 1 . . . . 61 A CA . 26591 1 205 . 1 1 53 53 ALA CB C 13 18.528 . . 1 . . . . 61 A CB . 26591 1 206 . 1 1 53 53 ALA N N 15 123.330 . . 1 . . . . 61 A N . 26591 1 207 . 1 1 54 54 ALA H H 1 8.111 . . 1 . . . . 62 A HN . 26591 1 208 . 1 1 54 54 ALA CA C 13 54.000 . . 1 . . . . 62 A CA . 26591 1 209 . 1 1 54 54 ALA CB C 13 18.544 . . 1 . . . . 62 A CB . 26591 1 210 . 1 1 54 54 ALA N N 15 121.879 . . 1 . . . . 62 A N . 26591 1 211 . 1 1 55 55 GLU H H 1 8.298 . . 1 . . . . 63 E HN . 26591 1 212 . 1 1 55 55 GLU CA C 13 59.086 . . 1 . . . . 63 E CA . 26591 1 213 . 1 1 55 55 GLU CB C 13 29.708 . . 1 . . . . 63 E CB . 26591 1 214 . 1 1 55 55 GLU N N 15 119.829 . . 1 . . . . 63 E N . 26591 1 215 . 1 1 56 56 GLU H H 1 8.329 . . 1 . . . . 64 E HN . 26591 1 216 . 1 1 56 56 GLU CA C 13 59.163 . . 1 . . . . 64 E CA . 26591 1 217 . 1 1 56 56 GLU CB C 13 29.465 . . 1 . . . . 64 E CB . 26591 1 218 . 1 1 56 56 GLU N N 15 119.237 . . 1 . . . . 64 E N . 26591 1 219 . 1 1 57 57 GLU H H 1 8.127 . . 1 . . . . 65 E HN . 26591 1 220 . 1 1 57 57 GLU CA C 13 58.928 . . 1 . . . . 65 E CA . 26591 1 221 . 1 1 57 57 GLU CB C 13 29.459 . . 1 . . . . 65 E CB . 26591 1 222 . 1 1 57 57 GLU N N 15 120.574 . . 1 . . . . 65 E N . 26591 1 223 . 1 1 58 58 LEU H H 1 7.887 . . 1 . . . . 66 L HN . 26591 1 224 . 1 1 58 58 LEU CA C 13 57.727 . . 1 . . . . 66 L CA . 26591 1 225 . 1 1 58 58 LEU CB C 13 41.687 . . 1 . . . . 66 L CB . 26591 1 226 . 1 1 58 58 LEU N N 15 121.492 . . 1 . . . . 66 L N . 26591 1 227 . 1 1 59 59 LEU H H 1 8.109 . . 1 . . . . 67 L HN . 26591 1 228 . 1 1 59 59 LEU CA C 13 57.686 . . 1 . . . . 67 L CA . 26591 1 229 . 1 1 59 59 LEU CB C 13 41.583 . . 1 . . . . 67 L CB . 26591 1 230 . 1 1 59 59 LEU N N 15 119.392 . . 1 . . . . 67 L N . 26591 1 231 . 1 1 60 60 ALA H H 1 8.031 . . 1 . . . . 68 A HN . 26591 1 232 . 1 1 60 60 ALA CA C 13 55.032 . . 1 . . . . 68 A CA . 26591 1 233 . 1 1 60 60 ALA CB C 13 18.118 . . 1 . . . . 68 A CB . 26591 1 234 . 1 1 60 60 ALA N N 15 121.606 . . 1 . . . . 68 A N . 26591 1 235 . 1 1 61 61 GLU H H 1 8.014 . . 1 . . . . 69 E HN . 26591 1 236 . 1 1 61 61 GLU CA C 13 58.746 . . 1 . . . . 69 E CA . 26591 1 237 . 1 1 61 61 GLU CB C 13 29.360 . . 1 . . . . 69 E CB . 26591 1 238 . 1 1 61 61 GLU N N 15 119.726 . . 1 . . . . 69 E N . 26591 1 239 . 1 1 62 62 LEU H H 1 8.166 . . 1 . . . . 70 L HN . 26591 1 240 . 1 1 62 62 LEU CA C 13 58.013 . . 1 . . . . 70 L CA . 26591 1 241 . 1 1 62 62 LEU CB C 13 41.695 . . 1 . . . . 70 L CB . 26591 1 242 . 1 1 62 62 LEU N N 15 120.552 . . 1 . . . . 70 L N . 26591 1 243 . 1 1 63 63 ARG H H 1 8.055 . . 1 . . . . 71 R HN . 26591 1 244 . 1 1 63 63 ARG CA C 13 59.043 . . 1 . . . . 71 R CA . 26591 1 245 . 1 1 63 63 ARG CB C 13 30.231 . . 1 . . . . 71 R CB . 26591 1 246 . 1 1 63 63 ARG N N 15 118.182 . . 1 . . . . 71 R N . 26591 1 247 . 1 1 64 64 ARG H H 1 7.852 . . 1 . . . . 72 R HN . 26591 1 248 . 1 1 64 64 ARG CA C 13 58.607 . . 1 . . . . 72 R CA . 26591 1 249 . 1 1 64 64 ARG CB C 13 30.350 . . 1 . . . . 72 R CB . 26591 1 250 . 1 1 64 64 ARG N N 15 119.900 . . 1 . . . . 72 R N . 26591 1 251 . 1 1 65 65 MET H H 1 8.119 . . 1 . . . . 73 M HN . 26591 1 252 . 1 1 65 65 MET CA C 13 57.293 . . 1 . . . . 73 M CA . 26591 1 253 . 1 1 65 65 MET CB C 13 32.801 . . 1 . . . . 73 M CB . 26591 1 254 . 1 1 65 65 MET N N 15 119.015 . . 1 . . . . 73 M N . 26591 1 255 . 1 1 66 66 ARG H H 1 8.031 . . 1 . . . . 74 R HN . 26591 1 256 . 1 1 66 66 ARG CA C 13 56.963 . . 1 . . . . 74 R CA . 26591 1 257 . 1 1 66 66 ARG CB C 13 30.485 . . 1 . . . . 74 R CB . 26591 1 258 . 1 1 66 66 ARG N N 15 119.615 . . 1 . . . . 74 R N . 26591 1 259 . 1 1 67 67 SER H H 1 8.100 . . 1 . . . . 75 S HN . 26591 1 260 . 1 1 67 67 SER CA C 13 59.023 . . 1 . . . . 75 S CA . 26591 1 261 . 1 1 67 67 SER CB C 13 63.755 . . 1 . . . . 75 S CB . 26591 1 262 . 1 1 67 67 SER N N 15 115.597 . . 1 . . . . 75 S N . 26591 1 263 . 1 1 68 68 SER H H 1 8.261 . . 1 . . . . 76 S HN . 26591 1 264 . 1 1 68 68 SER CA C 13 59.014 . . 1 . . . . 76 S CA . 26591 1 265 . 1 1 68 68 SER CB C 13 63.835 . . 1 . . . . 76 S CB . 26591 1 266 . 1 1 68 68 SER N N 15 117.354 . . 1 . . . . 76 S N . 26591 1 267 . 1 1 69 69 GLY H H 1 8.418 . . 1 . . . . 77 G HN . 26591 1 268 . 1 1 69 69 GLY CA C 13 45.535 . . 1 . . . . 77 G CA . 26591 1 269 . 1 1 69 69 GLY N N 15 110.969 . . 1 . . . . 77 G N . 26591 1 270 . 1 1 70 70 SER CA C 13 58.626 . . 1 . . . . 78 S CA . 26591 1 271 . 1 1 70 70 SER CB C 13 63.797 . . 1 . . . . 78 S CB . 26591 1 272 . 1 1 70 70 SER N N 15 115.568 . . 1 . . . . 78 S N . 26591 1 273 . 1 1 71 71 GLU H H 1 8.614 . . 1 . . . . 79 E HN . 26591 1 274 . 1 1 71 71 GLU CA C 13 57.095 . . 1 . . . . 79 E CA . 26591 1 275 . 1 1 71 71 GLU CB C 13 29.990 . . 1 . . . . 79 E CB . 26591 1 276 . 1 1 71 71 GLU N N 15 122.330 . . 1 . . . . 79 E N . 26591 1 277 . 1 1 72 72 ASN H H 1 8.336 . . 1 . . . . 80 N HN . 26591 1 278 . 1 1 72 72 ASN CA C 13 53.368 . . 1 . . . . 80 N CA . 26591 1 279 . 1 1 72 72 ASN CB C 13 38.739 . . 1 . . . . 80 N CB . 26591 1 280 . 1 1 72 72 ASN N N 15 118.813 . . 1 . . . . 80 N N . 26591 1 281 . 1 1 73 73 LEU H H 1 7.995 . . 1 . . . . 81 L HN . 26591 1 282 . 1 1 73 73 LEU CA C 13 55.256 . . 1 . . . . 81 L CA . 26591 1 283 . 1 1 73 73 LEU N N 15 121.962 . . 1 . . . . 81 L N . 26591 1 284 . 1 1 74 74 TYR H H 1 7.954 . . 1 . . . . 82 Y HN . 26591 1 285 . 1 1 74 74 TYR CA C 13 57.891 . . 1 . . . . 82 Y CA . 26591 1 286 . 1 1 74 74 TYR CB C 13 38.610 . . 1 . . . . 82 Y CB . 26591 1 287 . 1 1 74 74 TYR N N 15 119.481 . . 1 . . . . 82 Y N . 26591 1 288 . 1 1 75 75 PHE H H 1 7.983 . . 1 . . . . 83 F HN . 26591 1 289 . 1 1 75 75 PHE CA C 13 57.640 . . 1 . . . . 83 F CA . 26591 1 290 . 1 1 75 75 PHE CB C 13 39.606 . . 1 . . . . 83 F CB . 26591 1 291 . 1 1 75 75 PHE N N 15 121.314 . . 1 . . . . 83 F N . 26591 1 292 . 1 1 76 76 GLN H H 1 7.740 . . 1 . . . . 84 Q HN . 26591 1 293 . 1 1 76 76 GLN CA C 13 57.489 . . 1 . . . . 84 Q CA . 26591 1 294 . 1 1 76 76 GLN N N 15 126.087 . . 1 . . . . 84 Q N . 26591 1 stop_ save_