data_26630 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26630 _Entry.Title ; Protein G Domain Beta-1 Wild Type ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-10 _Entry.Accession_date 2015-08-10 _Entry.Last_release_date 2015-09-29 _Entry.Original_release_date 2015-09-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 James Davey . A. . . 26630 2 Adam Damry . M. . . 26630 3 Christian Euler . K. . . 26630 4 Natalie Goto . K. . . 26630 5 Roberto Chica . A. . . 26630 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Ottawa' . 26630 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26630 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 165 26630 '15N chemical shifts' 56 26630 '1H chemical shifts' 56 26630 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 2 . . 2016-07-11 2015-08-10 update BMRB 'update entry citation' 26630 1 . . 2015-09-29 2015-08-10 original author 'original release' 26630 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26632 'Protein G Domain Beta-1 Sequence H' 26630 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26630 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26412333 _Citation.Full_citation . _Citation.Title ; Prediction of Stable Globular Proteins Using Negative Design with Non-native Backbone Ensembles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 11 _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 2011 _Citation.Page_last 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 James Davey . A. . . 26630 1 2 Adam Damry . M. . . 26630 1 3 Christian Euler . K. . . 26630 1 4 Natalie Goto . K. . . 26630 1 5 Roberto Chica . A. . . 26630 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26630 _Assembly.ID 1 _Assembly.Name 'Protein G Domain Beta-1 Wild-Type' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Protein G Domain Beta-1 Wild-Type' 1 $Protein_G_Domain_Beta-1_Wild_Type A . yes native no no . . . 26630 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Protein_G_Domain_Beta-1_Wild_Type _Entity.Sf_category entity _Entity.Sf_framecode Protein_G_Domain_Beta-1_Wild_Type _Entity.Entry_ID 26630 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Protein_G_Domain_Beta-1_Wild_Type _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 ; MHHHHHHGMTYKLILNGKTL KGETTTEAVDAATAEKVFKQ YANDNGVDGEWTYDDATKTF TVTE ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 1 MET . 26630 1 2 2 HIS . 26630 1 3 3 HIS . 26630 1 4 4 HIS . 26630 1 5 5 HIS . 26630 1 6 6 HIS . 26630 1 7 7 HIS . 26630 1 8 8 GLY . 26630 1 9 9 MET . 26630 1 10 10 THR . 26630 1 11 11 TYR . 26630 1 12 12 LYS . 26630 1 13 13 LEU . 26630 1 14 14 ILE . 26630 1 15 15 LEU . 26630 1 16 16 ASN . 26630 1 17 17 GLY . 26630 1 18 18 LYS . 26630 1 19 19 THR . 26630 1 20 20 LEU . 26630 1 21 21 LYS . 26630 1 22 22 GLY . 26630 1 23 23 GLU . 26630 1 24 24 THR . 26630 1 25 25 THR . 26630 1 26 26 THR . 26630 1 27 27 GLU . 26630 1 28 28 ALA . 26630 1 29 29 VAL . 26630 1 30 30 ASP . 26630 1 31 31 ALA . 26630 1 32 32 ALA . 26630 1 33 33 THR . 26630 1 34 34 ALA . 26630 1 35 35 GLU . 26630 1 36 36 LYS . 26630 1 37 37 VAL . 26630 1 38 38 PHE . 26630 1 39 39 LYS . 26630 1 40 40 GLN . 26630 1 41 41 TYR . 26630 1 42 42 ALA . 26630 1 43 43 ASN . 26630 1 44 44 ASP . 26630 1 45 45 ASN . 26630 1 46 46 GLY . 26630 1 47 47 VAL . 26630 1 48 48 ASP . 26630 1 49 49 GLY . 26630 1 50 50 GLU . 26630 1 51 51 TRP . 26630 1 52 52 THR . 26630 1 53 53 TYR . 26630 1 54 54 ASP . 26630 1 55 55 ASP . 26630 1 56 56 ALA . 26630 1 57 57 THR . 26630 1 58 58 LYS . 26630 1 59 59 THR . 26630 1 60 60 PHE . 26630 1 61 61 THR . 26630 1 62 62 VAL . 26630 1 63 63 THR . 26630 1 64 64 GLU . 26630 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 26630 1 . HIS 2 2 26630 1 . HIS 3 3 26630 1 . HIS 4 4 26630 1 . HIS 5 5 26630 1 . HIS 6 6 26630 1 . HIS 7 7 26630 1 . GLY 8 8 26630 1 . MET 9 9 26630 1 . THR 10 10 26630 1 . TYR 11 11 26630 1 . LYS 12 12 26630 1 . LEU 13 13 26630 1 . ILE 14 14 26630 1 . LEU 15 15 26630 1 . ASN 16 16 26630 1 . GLY 17 17 26630 1 . LYS 18 18 26630 1 . THR 19 19 26630 1 . LEU 20 20 26630 1 . LYS 21 21 26630 1 . GLY 22 22 26630 1 . GLU 23 23 26630 1 . THR 24 24 26630 1 . THR 25 25 26630 1 . THR 26 26 26630 1 . GLU 27 27 26630 1 . ALA 28 28 26630 1 . VAL 29 29 26630 1 . ASP 30 30 26630 1 . ALA 31 31 26630 1 . ALA 32 32 26630 1 . THR 33 33 26630 1 . ALA 34 34 26630 1 . GLU 35 35 26630 1 . LYS 36 36 26630 1 . VAL 37 37 26630 1 . PHE 38 38 26630 1 . LYS 39 39 26630 1 . GLN 40 40 26630 1 . TYR 41 41 26630 1 . ALA 42 42 26630 1 . ASN 43 43 26630 1 . ASP 44 44 26630 1 . ASN 45 45 26630 1 . GLY 46 46 26630 1 . VAL 47 47 26630 1 . ASP 48 48 26630 1 . GLY 49 49 26630 1 . GLU 50 50 26630 1 . TRP 51 51 26630 1 . THR 52 52 26630 1 . TYR 53 53 26630 1 . ASP 54 54 26630 1 . ASP 55 55 26630 1 . ALA 56 56 26630 1 . THR 57 57 26630 1 . LYS 58 58 26630 1 . THR 59 59 26630 1 . PHE 60 60 26630 1 . THR 61 61 26630 1 . VAL 62 62 26630 1 . THR 63 63 26630 1 . GLU 64 64 26630 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 26630 _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 $Protein_G_Domain_Beta-1_Wild_Type . 1325 organism . 'Streptococcus sp. GX7805' firmicutes . . Bacteria . Streptococcus . . . . . . . . . . . . . . 26630 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 26630 _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 $Protein_G_Domain_Beta-1_Wild_Type . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJ414 . . . 26630 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26630 _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 'Protein G Domain Beta-1 Wild Type' '[U-99% 13C; U-98% 15N]' . . 1 $Protein_G_Domain_Beta-1_Wild_Type . . . 0.5 2 mM . . . . 26630 1 2 D2O '[U-99.9% 2H]' . . . . . . 10 . . % . . . . 26630 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26630 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 26630 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 26630 _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 26630 1 pH 7.4 . pH 26630 1 pressure 1 . atm 26630 1 temperature 298.15 . K 26630 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26630 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26630 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26630 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26630 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26630 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26630 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26630 _Software.ID 3 _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' . . 26630 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26630 3 'data analysis' 26630 3 'peak picking' 26630 3 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 26630 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 26630 _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 Varian INOVA . 500 . . . 26630 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 26630 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26630 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26630 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26630 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 26630 _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.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 . . . . . 26630 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26630 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26630 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 26630 _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 '3D HNCO' . . . 26630 1 2 '3D CBCA(CO)NH' . . . 26630 1 3 '3D HNCACB' . . . 26630 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 8 8 GLY C C 13 173.0360 0.0000 . 1 . . . . 8 GLY C . 26630 1 2 . 1 1 8 8 GLY CA C 13 45.0929 0.0000 . 1 . . . . 8 GLY CA . 26630 1 3 . 1 1 9 9 MET H H 1 8.3608 0.0000 . 1 . . . . 9 MET H . 26630 1 4 . 1 1 9 9 MET C C 13 174.3036 0.0000 . 1 . . . . 9 MET C . 26630 1 5 . 1 1 9 9 MET CA C 13 54.6881 0.0000 . 1 . . . . 9 MET CA . 26630 1 6 . 1 1 9 9 MET CB C 13 34.9654 0.0000 . 1 . . . . 9 MET CB . 26630 1 7 . 1 1 9 9 MET N N 15 120.1061 0.0000 . 1 . . . . 9 MET N . 26630 1 8 . 1 1 10 10 THR H H 1 8.0598 0.0000 . 1 . . . . 10 THR H . 26630 1 9 . 1 1 10 10 THR C C 13 174.2421 0.0000 . 1 . . . . 10 THR C . 26630 1 10 . 1 1 10 10 THR CA C 13 63.5177 0.0000 . 1 . . . . 10 THR CA . 26630 1 11 . 1 1 10 10 THR CB C 13 69.3561 0.0000 . 1 . . . . 10 THR CB . 26630 1 12 . 1 1 10 10 THR N N 15 116.9223 0.0000 . 1 . . . . 10 THR N . 26630 1 13 . 1 1 11 11 TYR H H 1 9.3582 0.0000 . 1 . . . . 11 TYR H . 26630 1 14 . 1 1 11 11 TYR C C 13 174.5823 0.0000 . 1 . . . . 11 TYR C . 26630 1 15 . 1 1 11 11 TYR CA C 13 57.1376 0.0000 . 1 . . . . 11 TYR CA . 26630 1 16 . 1 1 11 11 TYR CB C 13 43.1351 0.0000 . 1 . . . . 11 TYR CB . 26630 1 17 . 1 1 11 11 TYR N N 15 126.7808 0.0000 . 1 . . . . 11 TYR N . 26630 1 18 . 1 1 12 12 LYS H H 1 9.1187 0.0000 . 1 . . . . 12 LYS H . 26630 1 19 . 1 1 12 12 LYS C C 13 172.8058 0.0000 . 1 . . . . 12 LYS C . 26630 1 20 . 1 1 12 12 LYS CA C 13 55.2546 0.0000 . 1 . . . . 12 LYS CA . 26630 1 21 . 1 1 12 12 LYS CB C 13 36.1019 0.0000 . 1 . . . . 12 LYS CB . 26630 1 22 . 1 1 12 12 LYS N N 15 122.4940 0.0000 . 1 . . . . 12 LYS N . 26630 1 23 . 1 1 13 13 LEU H H 1 8.6128 0.0000 . 1 . . . . 13 LEU H . 26630 1 24 . 1 1 13 13 LEU C C 13 174.6441 0.0000 . 1 . . . . 13 LEU C . 26630 1 25 . 1 1 13 13 LEU CA C 13 52.8035 0.0000 . 1 . . . . 13 LEU CA . 26630 1 26 . 1 1 13 13 LEU CB C 13 42.8622 0.0000 . 1 . . . . 13 LEU CB . 26630 1 27 . 1 1 13 13 LEU N N 15 126.7117 0.0000 . 1 . . . . 13 LEU N . 26630 1 28 . 1 1 14 14 ILE H H 1 9.1149 0.0000 . 1 . . . . 14 ILE H . 26630 1 29 . 1 1 14 14 ILE C C 13 174.7418 0.0000 . 1 . . . . 14 ILE C . 26630 1 30 . 1 1 14 14 ILE CA C 13 60.4148 0.0000 . 1 . . . . 14 ILE CA . 26630 1 31 . 1 1 14 14 ILE CB C 13 38.1190 0.0000 . 1 . . . . 14 ILE CB . 26630 1 32 . 1 1 14 14 ILE N N 15 126.3791 0.0000 . 1 . . . . 14 ILE N . 26630 1 33 . 1 1 15 15 LEU H H 1 8.7206 0.0000 . 1 . . . . 15 LEU H . 26630 1 34 . 1 1 15 15 LEU C C 13 174.7954 0.0000 . 1 . . . . 15 LEU C . 26630 1 35 . 1 1 15 15 LEU CA C 13 54.6265 0.0000 . 1 . . . . 15 LEU CA . 26630 1 36 . 1 1 15 15 LEU CB C 13 42.1762 0.0000 . 1 . . . . 15 LEU CB . 26630 1 37 . 1 1 15 15 LEU N N 15 125.8254 0.0000 . 1 . . . . 15 LEU N . 26630 1 38 . 1 1 16 16 ASN H H 1 8.9344 0.0000 . 1 . . . . 16 ASN H . 26630 1 39 . 1 1 16 16 ASN C C 13 175.9358 0.0000 . 1 . . . . 16 ASN C . 26630 1 40 . 1 1 16 16 ASN CA C 13 51.0805 0.0000 . 1 . . . . 16 ASN CA . 26630 1 41 . 1 1 16 16 ASN CB C 13 37.9115 0.0000 . 1 . . . . 16 ASN CB . 26630 1 42 . 1 1 16 16 ASN N N 15 126.6894 0.0000 . 1 . . . . 16 ASN N . 26630 1 43 . 1 1 17 17 GLY H H 1 7.9431 0.0000 . 1 . . . . 17 GLY H . 26630 1 44 . 1 1 17 17 GLY C C 13 173.5425 0.0000 . 1 . . . . 17 GLY C . 26630 1 45 . 1 1 17 17 GLY CA C 13 44.9425 0.0000 . 1 . . . . 17 GLY CA . 26630 1 46 . 1 1 17 17 GLY N N 15 109.7414 0.0000 . 1 . . . . 17 GLY N . 26630 1 47 . 1 1 18 18 LYS H H 1 9.5593 0.0000 . 1 . . . . 18 LYS H . 26630 1 48 . 1 1 18 18 LYS C C 13 179.0496 0.0000 . 1 . . . . 18 LYS C . 26630 1 49 . 1 1 18 18 LYS CA C 13 59.2169 0.0000 . 1 . . . . 18 LYS CA . 26630 1 50 . 1 1 18 18 LYS CB C 13 32.7525 0.0000 . 1 . . . . 18 LYS CB . 26630 1 51 . 1 1 18 18 LYS N N 15 121.2822 0.0000 . 1 . . . . 18 LYS N . 26630 1 52 . 1 1 19 19 THR H H 1 8.8338 0.0000 . 1 . . . . 19 THR H . 26630 1 53 . 1 1 19 19 THR C C 13 173.8041 0.0000 . 1 . . . . 19 THR C . 26630 1 54 . 1 1 19 19 THR CA C 13 61.9891 0.0000 . 1 . . . . 19 THR CA . 26630 1 55 . 1 1 19 19 THR CB C 13 69.8115 0.0000 . 1 . . . . 19 THR CB . 26630 1 56 . 1 1 19 19 THR N N 15 108.6896 0.0000 . 1 . . . . 19 THR N . 26630 1 57 . 1 1 20 20 LEU H H 1 7.4045 0.0000 . 1 . . . . 20 LEU H . 26630 1 58 . 1 1 20 20 LEU C C 13 173.3280 0.0000 . 1 . . . . 20 LEU C . 26630 1 59 . 1 1 20 20 LEU CA C 13 55.1846 0.0000 . 1 . . . . 20 LEU CA . 26630 1 60 . 1 1 20 20 LEU CB C 13 43.5364 0.0000 . 1 . . . . 20 LEU CB . 26630 1 61 . 1 1 20 20 LEU N N 15 125.7303 0.0000 . 1 . . . . 20 LEU N . 26630 1 62 . 1 1 21 21 LYS H H 1 8.1188 0.0000 . 1 . . . . 21 LYS H . 26630 1 63 . 1 1 21 21 LYS C C 13 176.5254 0.0000 . 1 . . . . 21 LYS C . 26630 1 64 . 1 1 21 21 LYS CA C 13 53.8400 0.0000 . 1 . . . . 21 LYS CA . 26630 1 65 . 1 1 21 21 LYS CB C 13 34.8039 0.0000 . 1 . . . . 21 LYS CB . 26630 1 66 . 1 1 21 21 LYS N N 15 123.9116 0.0000 . 1 . . . . 21 LYS N . 26630 1 67 . 1 1 22 22 GLY H H 1 8.4527 0.0000 . 1 . . . . 22 GLY H . 26630 1 68 . 1 1 22 22 GLY C C 13 171.3491 0.0000 . 1 . . . . 22 GLY C . 26630 1 69 . 1 1 22 22 GLY CA C 13 45.2562 0.0000 . 1 . . . . 22 GLY CA . 26630 1 70 . 1 1 22 22 GLY N N 15 109.4612 0.0000 . 1 . . . . 22 GLY N . 26630 1 71 . 1 1 23 23 GLU H H 1 8.4258 0.0000 . 1 . . . . 23 GLU H . 26630 1 72 . 1 1 23 23 GLU C C 13 175.2700 0.0000 . 1 . . . . 23 GLU C . 26630 1 73 . 1 1 23 23 GLU CA C 13 54.7570 0.0000 . 1 . . . . 23 GLU CA . 26630 1 74 . 1 1 23 23 GLU CB C 13 34.0978 0.0000 . 1 . . . . 23 GLU CB . 26630 1 75 . 1 1 23 23 GLU N N 15 118.7706 0.0000 . 1 . . . . 23 GLU N . 26630 1 76 . 1 1 24 24 THR H H 1 8.7462 0.0000 . 1 . . . . 24 THR H . 26630 1 77 . 1 1 24 24 THR C C 13 172.0045 0.0000 . 1 . . . . 24 THR C . 26630 1 78 . 1 1 24 24 THR CA C 13 60.7387 0.0000 . 1 . . . . 24 THR CA . 26630 1 79 . 1 1 24 24 THR CB C 13 69.3394 0.0000 . 1 . . . . 24 THR CB . 26630 1 80 . 1 1 24 24 THR N N 15 115.8564 0.0000 . 1 . . . . 24 THR N . 26630 1 81 . 1 1 25 25 THR H H 1 8.0452 0.0000 . 1 . . . . 25 THR H . 26630 1 82 . 1 1 25 25 THR C C 13 174.1222 0.0000 . 1 . . . . 25 THR C . 26630 1 83 . 1 1 25 25 THR CA C 13 59.8799 0.0000 . 1 . . . . 25 THR CA . 26630 1 84 . 1 1 25 25 THR CB C 13 73.4372 0.0000 . 1 . . . . 25 THR CB . 26630 1 85 . 1 1 25 25 THR N N 15 111.4222 0.0000 . 1 . . . . 25 THR N . 26630 1 86 . 1 1 26 26 THR H H 1 9.0513 0.0000 . 1 . . . . 26 THR H . 26630 1 87 . 1 1 26 26 THR C C 13 171.0572 0.0000 . 1 . . . . 26 THR C . 26630 1 88 . 1 1 26 26 THR CA C 13 62.4290 0.0000 . 1 . . . . 26 THR CA . 26630 1 89 . 1 1 26 26 THR CB C 13 70.0184 0.0000 . 1 . . . . 26 THR CB . 26630 1 90 . 1 1 26 26 THR N N 15 114.6755 0.0000 . 1 . . . . 26 THR N . 26630 1 91 . 1 1 27 27 GLU H H 1 7.9962 0.0000 . 1 . . . . 27 GLU H . 26630 1 92 . 1 1 27 27 GLU C C 13 176.3163 0.0000 . 1 . . . . 27 GLU C . 26630 1 93 . 1 1 27 27 GLU CA C 13 54.8029 0.0000 . 1 . . . . 27 GLU CA . 26630 1 94 . 1 1 27 27 GLU CB C 13 31.0709 0.0000 . 1 . . . . 27 GLU CB . 26630 1 95 . 1 1 27 27 GLU N N 15 124.8670 0.0000 . 1 . . . . 27 GLU N . 26630 1 96 . 1 1 28 28 ALA H H 1 9.2997 0.0000 . 1 . . . . 28 ALA H . 26630 1 97 . 1 1 28 28 ALA C C 13 177.3440 0.0000 . 1 . . . . 28 ALA C . 26630 1 98 . 1 1 28 28 ALA CA C 13 51.1660 0.0000 . 1 . . . . 28 ALA CA . 26630 1 99 . 1 1 28 28 ALA CB C 13 23.8731 0.0000 . 1 . . . . 28 ALA CB . 26630 1 100 . 1 1 28 28 ALA N N 15 125.6169 0.0000 . 1 . . . . 28 ALA N . 26630 1 101 . 1 1 29 29 VAL H H 1 8.4461 0.0000 . 1 . . . . 29 VAL H . 26630 1 102 . 1 1 29 29 VAL C C 13 174.7189 0.0000 . 1 . . . . 29 VAL C . 26630 1 103 . 1 1 29 29 VAL CA C 13 63.3396 0.0000 . 1 . . . . 29 VAL CA . 26630 1 104 . 1 1 29 29 VAL CB C 13 32.1305 0.0000 . 1 . . . . 29 VAL CB . 26630 1 105 . 1 1 29 29 VAL N N 15 114.4526 0.0000 . 1 . . . . 29 VAL N . 26630 1 106 . 1 1 30 30 ASP H H 1 7.3646 0.0000 . 1 . . . . 30 ASP H . 26630 1 107 . 1 1 30 30 ASP C C 13 174.6590 0.0000 . 1 . . . . 30 ASP C . 26630 1 108 . 1 1 30 30 ASP CA C 13 52.7529 0.0000 . 1 . . . . 30 ASP CA . 26630 1 109 . 1 1 30 30 ASP CB C 13 42.1840 0.0000 . 1 . . . . 30 ASP CB . 26630 1 110 . 1 1 30 30 ASP N N 15 114.9924 0.0000 . 1 . . . . 30 ASP N . 26630 1 111 . 1 1 31 31 ALA H H 1 8.3727 0.0000 . 1 . . . . 31 ALA H . 26630 1 112 . 1 1 31 31 ALA C C 13 179.2008 0.0000 . 1 . . . . 31 ALA C . 26630 1 113 . 1 1 31 31 ALA CA C 13 54.7713 0.0000 . 1 . . . . 31 ALA CA . 26630 1 114 . 1 1 31 31 ALA CB C 13 17.7824 0.0000 . 1 . . . . 31 ALA CB . 26630 1 115 . 1 1 31 31 ALA N N 15 121.4790 0.0000 . 1 . . . . 31 ALA N . 26630 1 116 . 1 1 32 32 ALA H H 1 8.0652 0.0000 . 1 . . . . 32 ALA H . 26630 1 117 . 1 1 32 32 ALA C C 13 180.9210 0.0000 . 1 . . . . 32 ALA C . 26630 1 118 . 1 1 32 32 ALA CA C 13 55.0098 0.0000 . 1 . . . . 32 ALA CA . 26630 1 119 . 1 1 32 32 ALA CB C 13 17.9984 0.0000 . 1 . . . . 32 ALA CB . 26630 1 120 . 1 1 32 32 ALA N N 15 120.5242 0.0000 . 1 . . . . 32 ALA N . 26630 1 121 . 1 1 33 33 THR H H 1 8.3136 0.0000 . 1 . . . . 33 THR H . 26630 1 122 . 1 1 33 33 THR C C 13 176.0883 0.0000 . 1 . . . . 33 THR C . 26630 1 123 . 1 1 33 33 THR CA C 13 66.8607 0.0000 . 1 . . . . 33 THR CA . 26630 1 124 . 1 1 33 33 THR CB C 13 67.9109 0.0000 . 1 . . . . 33 THR CB . 26630 1 125 . 1 1 33 33 THR N N 15 116.6121 0.0000 . 1 . . . . 33 THR N . 26630 1 126 . 1 1 34 34 ALA H H 1 7.0636 0.0000 . 1 . . . . 34 ALA H . 26630 1 127 . 1 1 34 34 ALA C C 13 177.1027 0.0000 . 1 . . . . 34 ALA C . 26630 1 128 . 1 1 34 34 ALA CA C 13 54.9981 0.0000 . 1 . . . . 34 ALA CA . 26630 1 129 . 1 1 34 34 ALA CB C 13 17.4599 0.0000 . 1 . . . . 34 ALA CB . 26630 1 130 . 1 1 34 34 ALA N N 15 123.7892 0.0000 . 1 . . . . 34 ALA N . 26630 1 131 . 1 1 35 35 GLU H H 1 8.3512 0.0000 . 1 . . . . 35 GLU H . 26630 1 132 . 1 1 35 35 GLU C C 13 177.3207 0.0000 . 1 . . . . 35 GLU C . 26630 1 133 . 1 1 35 35 GLU CA C 13 59.7827 0.0000 . 1 . . . . 35 GLU CA . 26630 1 134 . 1 1 35 35 GLU CB C 13 29.3686 0.0000 . 1 . . . . 35 GLU CB . 26630 1 135 . 1 1 35 35 GLU N N 15 116.7598 0.0000 . 1 . . . . 35 GLU N . 26630 1 136 . 1 1 36 36 LYS H H 1 6.9932 0.0000 . 1 . . . . 36 LYS H . 26630 1 137 . 1 1 36 36 LYS C C 13 180.0380 0.0000 . 1 . . . . 36 LYS C . 26630 1 138 . 1 1 36 36 LYS CA C 13 59.7614 0.0000 . 1 . . . . 36 LYS CA . 26630 1 139 . 1 1 36 36 LYS CB C 13 32.1443 0.0000 . 1 . . . . 36 LYS CB . 26630 1 140 . 1 1 36 36 LYS N N 15 116.7676 0.0000 . 1 . . . . 36 LYS N . 26630 1 141 . 1 1 37 37 VAL H H 1 7.3257 0.0000 . 1 . . . . 37 VAL H . 26630 1 142 . 1 1 37 37 VAL C C 13 179.8051 0.0000 . 1 . . . . 37 VAL C . 26630 1 143 . 1 1 37 37 VAL CA C 13 66.0290 0.0000 . 1 . . . . 37 VAL CA . 26630 1 144 . 1 1 37 37 VAL CB C 13 31.7921 0.0000 . 1 . . . . 37 VAL CB . 26630 1 145 . 1 1 37 37 VAL N N 15 120.7576 0.0000 . 1 . . . . 37 VAL N . 26630 1 146 . 1 1 38 38 PHE H H 1 8.4826 0.0000 . 1 . . . . 38 PHE H . 26630 1 147 . 1 1 38 38 PHE C C 13 178.3188 0.0000 . 1 . . . . 38 PHE C . 26630 1 148 . 1 1 38 38 PHE CA C 13 56.6478 0.0000 . 1 . . . . 38 PHE CA . 26630 1 149 . 1 1 38 38 PHE CB C 13 37.5530 0.0000 . 1 . . . . 38 PHE CB . 26630 1 150 . 1 1 38 38 PHE N N 15 120.8200 0.0000 . 1 . . . . 38 PHE N . 26630 1 151 . 1 1 39 39 LYS H H 1 9.1394 0.0000 . 1 . . . . 39 LYS H . 26630 1 152 . 1 1 39 39 LYS C C 13 179.5430 0.0000 . 1 . . . . 39 LYS C . 26630 1 153 . 1 1 39 39 LYS CA C 13 60.0056 0.0000 . 1 . . . . 39 LYS CA . 26630 1 154 . 1 1 39 39 LYS CB C 13 31.7713 0.0000 . 1 . . . . 39 LYS CB . 26630 1 155 . 1 1 39 39 LYS N N 15 123.0837 0.0000 . 1 . . . . 39 LYS N . 26630 1 156 . 1 1 40 40 GLN H H 1 7.4328 0.0000 . 1 . . . . 40 GLN H . 26630 1 157 . 1 1 40 40 GLN C C 13 177.0311 0.0000 . 1 . . . . 40 GLN C . 26630 1 158 . 1 1 40 40 GLN CA C 13 58.7087 0.0000 . 1 . . . . 40 GLN CA . 26630 1 159 . 1 1 40 40 GLN CB C 13 28.2982 0.0000 . 1 . . . . 40 GLN CB . 26630 1 160 . 1 1 40 40 GLN N N 15 119.6597 0.0000 . 1 . . . . 40 GLN N . 26630 1 161 . 1 1 41 41 TYR H H 1 8.2736 0.0000 . 1 . . . . 41 TYR H . 26630 1 162 . 1 1 41 41 TYR C C 13 179.0377 0.0000 . 1 . . . . 41 TYR C . 26630 1 163 . 1 1 41 41 TYR CA C 13 61.9828 0.0000 . 1 . . . . 41 TYR CA . 26630 1 164 . 1 1 41 41 TYR CB C 13 38.8210 0.0000 . 1 . . . . 41 TYR CB . 26630 1 165 . 1 1 41 41 TYR N N 15 121.1329 0.0000 . 1 . . . . 41 TYR N . 26630 1 166 . 1 1 42 42 ALA H H 1 9.2118 0.0000 . 1 . . . . 42 ALA H . 26630 1 167 . 1 1 42 42 ALA C C 13 179.3099 0.0000 . 1 . . . . 42 ALA C . 26630 1 168 . 1 1 42 42 ALA CA C 13 56.4208 0.0000 . 1 . . . . 42 ALA CA . 26630 1 169 . 1 1 42 42 ALA CB C 13 18.0399 0.0000 . 1 . . . . 42 ALA CB . 26630 1 170 . 1 1 42 42 ALA N N 15 122.6777 0.0000 . 1 . . . . 42 ALA N . 26630 1 171 . 1 1 43 43 ASN H H 1 8.2578 0.0000 . 1 . . . . 43 ASN H . 26630 1 172 . 1 1 43 43 ASN C C 13 179.3698 0.0000 . 1 . . . . 43 ASN C . 26630 1 173 . 1 1 43 43 ASN CA C 13 57.0386 0.0000 . 1 . . . . 43 ASN CA . 26630 1 174 . 1 1 43 43 ASN CB C 13 39.0425 0.0000 . 1 . . . . 43 ASN CB . 26630 1 175 . 1 1 43 43 ASN N N 15 117.7502 0.0000 . 1 . . . . 43 ASN N . 26630 1 176 . 1 1 44 44 ASP H H 1 8.9702 0.0000 . 1 . . . . 44 ASP H . 26630 1 177 . 1 1 44 44 ASP C C 13 177.1366 0.0000 . 1 . . . . 44 ASP C . 26630 1 178 . 1 1 44 44 ASP CA C 13 57.1464 0.0000 . 1 . . . . 44 ASP CA . 26630 1 179 . 1 1 44 44 ASP CB C 13 40.2290 0.0000 . 1 . . . . 44 ASP CB . 26630 1 180 . 1 1 44 44 ASP N N 15 121.5922 0.0000 . 1 . . . . 44 ASP N . 26630 1 181 . 1 1 45 45 ASN H H 1 7.4056 0.0000 . 1 . . . . 45 ASN H . 26630 1 182 . 1 1 45 45 ASN C C 13 173.9699 0.0000 . 1 . . . . 45 ASN C . 26630 1 183 . 1 1 45 45 ASN CA C 13 53.9757 0.0000 . 1 . . . . 45 ASN CA . 26630 1 184 . 1 1 45 45 ASN CB C 13 40.1360 0.0000 . 1 . . . . 45 ASN CB . 26630 1 185 . 1 1 45 45 ASN N N 15 115.5956 0.0000 . 1 . . . . 45 ASN N . 26630 1 186 . 1 1 46 46 GLY H H 1 7.8217 0.0000 . 1 . . . . 46 GLY H . 26630 1 187 . 1 1 46 46 GLY C C 13 174.1574 0.0000 . 1 . . . . 46 GLY C . 26630 1 188 . 1 1 46 46 GLY CA C 13 47.0057 0.0000 . 1 . . . . 46 GLY CA . 26630 1 189 . 1 1 46 46 GLY N N 15 108.2578 0.0000 . 1 . . . . 46 GLY N . 26630 1 190 . 1 1 47 47 VAL H H 1 8.1110 0.0000 . 1 . . . . 47 VAL H . 26630 1 191 . 1 1 47 47 VAL C C 13 173.8714 0.0000 . 1 . . . . 47 VAL C . 26630 1 192 . 1 1 47 47 VAL CA C 13 61.9836 0.0000 . 1 . . . . 47 VAL CA . 26630 1 193 . 1 1 47 47 VAL CB C 13 33.5168 0.0000 . 1 . . . . 47 VAL CB . 26630 1 194 . 1 1 47 47 VAL N N 15 121.1206 0.0000 . 1 . . . . 47 VAL N . 26630 1 195 . 1 1 48 48 ASP H H 1 8.6179 0.0000 . 1 . . . . 48 ASP H . 26630 1 196 . 1 1 48 48 ASP C C 13 174.4286 0.0000 . 1 . . . . 48 ASP C . 26630 1 197 . 1 1 48 48 ASP CA C 13 52.7977 0.0000 . 1 . . . . 48 ASP CA . 26630 1 198 . 1 1 48 48 ASP CB C 13 43.1350 0.0000 . 1 . . . . 48 ASP CB . 26630 1 199 . 1 1 48 48 ASP N N 15 127.9081 0.0000 . 1 . . . . 48 ASP N . 26630 1 200 . 1 1 49 49 GLY H H 1 7.7705 0.0000 . 1 . . . . 49 GLY H . 26630 1 201 . 1 1 49 49 GLY C C 13 171.9943 0.0000 . 1 . . . . 49 GLY C . 26630 1 202 . 1 1 49 49 GLY CA C 13 45.5359 0.0000 . 1 . . . . 49 GLY CA . 26630 1 203 . 1 1 49 49 GLY N N 15 107.2024 0.0000 . 1 . . . . 49 GLY N . 26630 1 204 . 1 1 50 50 GLU H H 1 8.1939 0.0000 . 1 . . . . 50 GLU H . 26630 1 205 . 1 1 50 50 GLU C C 13 177.0726 0.0000 . 1 . . . . 50 GLU C . 26630 1 206 . 1 1 50 50 GLU CA C 13 55.6802 0.0000 . 1 . . . . 50 GLU CA . 26630 1 207 . 1 1 50 50 GLU CB C 13 31.6206 0.0000 . 1 . . . . 50 GLU CB . 26630 1 208 . 1 1 50 50 GLU N N 15 120.9960 0.0000 . 1 . . . . 50 GLU N . 26630 1 209 . 1 1 51 51 TRP H H 1 9.3596 0.0000 . 1 . . . . 51 TRP H . 26630 1 210 . 1 1 51 51 TRP C C 13 177.0848 0.0000 . 1 . . . . 51 TRP C . 26630 1 211 . 1 1 51 51 TRP CA C 13 57.9636 0.0000 . 1 . . . . 51 TRP CA . 26630 1 212 . 1 1 51 51 TRP CB C 13 30.5642 0.0000 . 1 . . . . 51 TRP CB . 26630 1 213 . 1 1 51 51 TRP N N 15 128.6916 0.0000 . 1 . . . . 51 TRP N . 26630 1 214 . 1 1 52 52 THR H H 1 9.3154 0.0000 . 1 . . . . 52 THR H . 26630 1 215 . 1 1 52 52 THR C C 13 172.7450 0.0000 . 1 . . . . 52 THR C . 26630 1 216 . 1 1 52 52 THR CA C 13 60.5553 0.0000 . 1 . . . . 52 THR CA . 26630 1 217 . 1 1 52 52 THR CB C 13 72.3176 0.0000 . 1 . . . . 52 THR CB . 26630 1 218 . 1 1 52 52 THR N N 15 114.8676 0.0000 . 1 . . . . 52 THR N . 26630 1 219 . 1 1 53 53 TYR H H 1 8.5789 0.0000 . 1 . . . . 53 TYR H . 26630 1 220 . 1 1 53 53 TYR C C 13 173.2465 0.0000 . 1 . . . . 53 TYR C . 26630 1 221 . 1 1 53 53 TYR CA C 13 57.0264 0.0000 . 1 . . . . 53 TYR CA . 26630 1 222 . 1 1 53 53 TYR CB C 13 41.5188 0.0000 . 1 . . . . 53 TYR CB . 26630 1 223 . 1 1 53 53 TYR N N 15 120.7472 0.0000 . 1 . . . . 53 TYR N . 26630 1 224 . 1 1 54 54 ASP H H 1 7.6880 0.0000 . 1 . . . . 54 ASP H . 26630 1 225 . 1 1 54 54 ASP C C 13 174.5830 0.0000 . 1 . . . . 54 ASP C . 26630 1 226 . 1 1 54 54 ASP CA C 13 51.9195 0.0000 . 1 . . . . 54 ASP CA . 26630 1 227 . 1 1 54 54 ASP CB C 13 43.2474 0.0000 . 1 . . . . 54 ASP CB . 26630 1 228 . 1 1 54 54 ASP N N 15 128.5869 0.0000 . 1 . . . . 54 ASP N . 26630 1 229 . 1 1 55 55 ASP H H 1 8.5545 0.0000 . 1 . . . . 55 ASP H . 26630 1 230 . 1 1 55 55 ASP C C 13 178.0864 0.0000 . 1 . . . . 55 ASP C . 26630 1 231 . 1 1 55 55 ASP CA C 13 56.4291 0.0000 . 1 . . . . 55 ASP CA . 26630 1 232 . 1 1 55 55 ASP CB C 13 42.2425 0.0000 . 1 . . . . 55 ASP CB . 26630 1 233 . 1 1 55 55 ASP N N 15 125.0238 0.0000 . 1 . . . . 55 ASP N . 26630 1 234 . 1 1 56 56 ALA H H 1 8.3164 0.0000 . 1 . . . . 56 ALA H . 26630 1 235 . 1 1 56 56 ALA C C 13 179.8421 0.0000 . 1 . . . . 56 ALA C . 26630 1 236 . 1 1 56 56 ALA CA C 13 55.1025 0.0000 . 1 . . . . 56 ALA CA . 26630 1 237 . 1 1 56 56 ALA CB C 13 18.4798 0.0000 . 1 . . . . 56 ALA CB . 26630 1 238 . 1 1 56 56 ALA N N 15 119.9565 0.0000 . 1 . . . . 56 ALA N . 26630 1 239 . 1 1 57 57 THR H H 1 7.0023 0.0000 . 1 . . . . 57 THR H . 26630 1 240 . 1 1 57 57 THR C C 13 175.1712 0.0000 . 1 . . . . 57 THR C . 26630 1 241 . 1 1 57 57 THR CA C 13 60.4066 0.0000 . 1 . . . . 57 THR CA . 26630 1 242 . 1 1 57 57 THR CB C 13 70.3024 0.0000 . 1 . . . . 57 THR CB . 26630 1 243 . 1 1 57 57 THR N N 15 103.3832 0.0000 . 1 . . . . 57 THR N . 26630 1 244 . 1 1 58 58 LYS H H 1 7.8537 0.0000 . 1 . . . . 58 LYS H . 26630 1 245 . 1 1 58 58 LYS C C 13 174.9184 0.0000 . 1 . . . . 58 LYS C . 26630 1 246 . 1 1 58 58 LYS CA C 13 56.8251 0.0000 . 1 . . . . 58 LYS CA . 26630 1 247 . 1 1 58 58 LYS CB C 13 29.8604 0.0000 . 1 . . . . 58 LYS CB . 26630 1 248 . 1 1 58 58 LYS N N 15 123.5201 0.0000 . 1 . . . . 58 LYS N . 26630 1 249 . 1 1 59 59 THR H H 1 7.3789 0.0000 . 1 . . . . 59 THR H . 26630 1 250 . 1 1 59 59 THR C C 13 174.8699 0.0000 . 1 . . . . 59 THR C . 26630 1 251 . 1 1 59 59 THR CA C 13 62.3348 0.0000 . 1 . . . . 59 THR CA . 26630 1 252 . 1 1 59 59 THR CB C 13 71.9632 0.0000 . 1 . . . . 59 THR CB . 26630 1 253 . 1 1 59 59 THR N N 15 111.2342 0.0000 . 1 . . . . 59 THR N . 26630 1 254 . 1 1 60 60 PHE H H 1 10.4172 0.0000 . 1 . . . . 60 PHE H . 26630 1 255 . 1 1 60 60 PHE C C 13 174.5584 0.0000 . 1 . . . . 60 PHE C . 26630 1 256 . 1 1 60 60 PHE CA C 13 57.2789 0.0000 . 1 . . . . 60 PHE CA . 26630 1 257 . 1 1 60 60 PHE CB C 13 42.9187 0.0000 . 1 . . . . 60 PHE CB . 26630 1 258 . 1 1 60 60 PHE N N 15 131.1044 0.0000 . 1 . . . . 60 PHE N . 26630 1 259 . 1 1 61 61 THR H H 1 9.1181 0.0000 . 1 . . . . 61 THR H . 26630 1 260 . 1 1 61 61 THR C C 13 172.5766 0.0000 . 1 . . . . 61 THR C . 26630 1 261 . 1 1 61 61 THR CA C 13 61.6311 0.0000 . 1 . . . . 61 THR CA . 26630 1 262 . 1 1 61 61 THR CB C 13 71.1331 0.0000 . 1 . . . . 61 THR CB . 26630 1 263 . 1 1 61 61 THR N N 15 117.2708 0.0000 . 1 . . . . 61 THR N . 26630 1 264 . 1 1 62 62 VAL H H 1 8.1810 0.0000 . 1 . . . . 62 VAL H . 26630 1 265 . 1 1 62 62 VAL C C 13 173.1597 0.0000 . 1 . . . . 62 VAL C . 26630 1 266 . 1 1 62 62 VAL CA C 13 58.0152 0.0000 . 1 . . . . 62 VAL CA . 26630 1 267 . 1 1 62 62 VAL CB C 13 32.5091 0.0000 . 1 . . . . 62 VAL CB . 26630 1 268 . 1 1 62 62 VAL N N 15 123.5347 0.0000 . 1 . . . . 62 VAL N . 26630 1 269 . 1 1 63 63 THR H H 1 8.3720 0.0000 . 1 . . . . 63 THR H . 26630 1 270 . 1 1 63 63 THR C C 13 173.9748 0.0000 . 1 . . . . 63 THR C . 26630 1 271 . 1 1 63 63 THR CA C 13 61.3748 0.0000 . 1 . . . . 63 THR CA . 26630 1 272 . 1 1 63 63 THR CB C 13 70.8913 0.0000 . 1 . . . . 63 THR CB . 26630 1 273 . 1 1 63 63 THR N N 15 124.0148 0.0000 . 1 . . . . 63 THR N . 26630 1 274 . 1 1 64 64 GLU H H 1 7.8038 0.0000 . 1 . . . . 64 GLU H . 26630 1 275 . 1 1 64 64 GLU CA C 13 58.2297 0.0000 . 1 . . . . 64 GLU CA . 26630 1 276 . 1 1 64 64 GLU CB C 13 32.8830 0.0000 . 1 . . . . 64 GLU CB . 26630 1 277 . 1 1 64 64 GLU N N 15 134.1346 0.0000 . 1 . . . . 64 GLU N . 26630 1 stop_ save_