data_53011 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53011 _Entry.Title ; Streptococcal Protein G antibody-binding domain C2 - variant C2Ca EP7-G35E ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-07 _Entry.Accession_date 2025-04-07 _Entry.Last_release_date 2025-04-07 _Entry.Original_release_date 2025-04-07 _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 'Tamas Milan' Nagy . . . 0000-0003-4766-1992 53011 2 Malin Jonsson . . . . 53011 3 Sophia Hober . . . . 53011 4 Magnus Wolf-Watz . . . . 53011 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53011 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 53011 '15N chemical shifts' 61 53011 '1H chemical shifts' 61 53011 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 . . 2025-04-17 . original BMRB . 53011 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53003 'Streptococcal Protein G antibody-binding domain C2 - variant C2Ca EP7' 53011 BMRB 53022 'Streptococcal Protein G antibody-binding domain C2 - variant C2Ca E35G' 53011 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53011 _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 ; Directed evolution of a calcium-dependent protein enabling mild purification of Fab-fragments ; _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 'Tamas Milan' Nagy . . . . 53011 1 2 Malin Jonsson . . . . 53011 1 3 Sophia Hober . . . . 53011 1 4 Magnus Wolf-Watz . . . . 53011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53011 _Assembly.ID 1 _Assembly.Name EP7 _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 EP7 1 $entity_1 . . yes native no no . . . 53011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53011 _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 ; TTYKLVINGKTLKGETTTEP PDVNNDGFIDFEDAEKVFKQ 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 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 . THR . 53011 1 2 . THR . 53011 1 3 . TYR . 53011 1 4 . LYS . 53011 1 5 . LEU . 53011 1 6 . VAL . 53011 1 7 . ILE . 53011 1 8 . ASN . 53011 1 9 . GLY . 53011 1 10 . LYS . 53011 1 11 . THR . 53011 1 12 . LEU . 53011 1 13 . LYS . 53011 1 14 . GLY . 53011 1 15 . GLU . 53011 1 16 . THR . 53011 1 17 . THR . 53011 1 18 . THR . 53011 1 19 . GLU . 53011 1 20 . PRO . 53011 1 21 . PRO . 53011 1 22 . ASP . 53011 1 23 . VAL . 53011 1 24 . ASN . 53011 1 25 . ASN . 53011 1 26 . ASP . 53011 1 27 . GLY . 53011 1 28 . PHE . 53011 1 29 . ILE . 53011 1 30 . ASP . 53011 1 31 . PHE . 53011 1 32 . GLU . 53011 1 33 . ASP . 53011 1 34 . ALA . 53011 1 35 . GLU . 53011 1 36 . LYS . 53011 1 37 . VAL . 53011 1 38 . PHE . 53011 1 39 . LYS . 53011 1 40 . GLN . 53011 1 41 . TYR . 53011 1 42 . ALA . 53011 1 43 . ASN . 53011 1 44 . ASP . 53011 1 45 . ASN . 53011 1 46 . GLY . 53011 1 47 . VAL . 53011 1 48 . ASP . 53011 1 49 . GLY . 53011 1 50 . GLU . 53011 1 51 . TRP . 53011 1 52 . THR . 53011 1 53 . TYR . 53011 1 54 . ASP . 53011 1 55 . ASP . 53011 1 56 . ALA . 53011 1 57 . THR . 53011 1 58 . LYS . 53011 1 59 . THR . 53011 1 60 . PHE . 53011 1 61 . THR . 53011 1 62 . VAL . 53011 1 63 . THR . 53011 1 64 . GLU . 53011 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 . THR 1 1 53011 1 . THR 2 2 53011 1 . TYR 3 3 53011 1 . LYS 4 4 53011 1 . LEU 5 5 53011 1 . VAL 6 6 53011 1 . ILE 7 7 53011 1 . ASN 8 8 53011 1 . GLY 9 9 53011 1 . LYS 10 10 53011 1 . THR 11 11 53011 1 . LEU 12 12 53011 1 . LYS 13 13 53011 1 . GLY 14 14 53011 1 . GLU 15 15 53011 1 . THR 16 16 53011 1 . THR 17 17 53011 1 . THR 18 18 53011 1 . GLU 19 19 53011 1 . PRO 20 20 53011 1 . PRO 21 21 53011 1 . ASP 22 22 53011 1 . VAL 23 23 53011 1 . ASN 24 24 53011 1 . ASN 25 25 53011 1 . ASP 26 26 53011 1 . GLY 27 27 53011 1 . PHE 28 28 53011 1 . ILE 29 29 53011 1 . ASP 30 30 53011 1 . PHE 31 31 53011 1 . GLU 32 32 53011 1 . ASP 33 33 53011 1 . ALA 34 34 53011 1 . GLU 35 35 53011 1 . LYS 36 36 53011 1 . VAL 37 37 53011 1 . PHE 38 38 53011 1 . LYS 39 39 53011 1 . GLN 40 40 53011 1 . TYR 41 41 53011 1 . ALA 42 42 53011 1 . ASN 43 43 53011 1 . ASP 44 44 53011 1 . ASN 45 45 53011 1 . GLY 46 46 53011 1 . VAL 47 47 53011 1 . ASP 48 48 53011 1 . GLY 49 49 53011 1 . GLU 50 50 53011 1 . TRP 51 51 53011 1 . THR 52 52 53011 1 . TYR 53 53 53011 1 . ASP 54 54 53011 1 . ASP 55 55 53011 1 . ALA 56 56 53011 1 . THR 57 57 53011 1 . LYS 58 58 53011 1 . THR 59 59 53011 1 . PHE 60 60 53011 1 . THR 61 61 53011 1 . VAL 62 62 53011 1 . THR 63 63 53011 1 . GLU 64 64 53011 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 53011 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53011 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 53011 _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 . . . plasmid . . pBad2.2 . . . 53011 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53011 _Sample.ID 1 _Sample.Name EP7-G35E _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EP7-G35E '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53011 1 2 CaCl2 'natural abundance' . . . . . . 3 . . mM . . . . 53011 1 3 MES 'natural abundance' . . . . . . 30 . . mM . . . . 53011 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 53011 _Sample_condition_list.ID 1 _Sample_condition_list.Name EP7-G35E _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' 3 . mM 53011 1 pH 6 . pH 53011 1 pressure 1 . atm 53011 1 temperature 298 . K 53011 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53011 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53011 1 processing . 53011 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53011 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53011 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 53011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 850-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 53011 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 6 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 1 8 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53011 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 53011 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name EP7-G35E _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 water protons . . . . ppm 4.7 internal indirect . . . . . . 53011 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53011 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 53011 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 53011 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EP7-G35E _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 53011 1 3 '3D HNCA' . . . 53011 1 4 '3D HN(CO)CA' . . . 53011 1 5 '3D HNCACB' . . . 53011 1 6 '3D HN(CO)CACB' . . . 53011 1 7 '3D HNCO' . . . 53011 1 8 '3D HN(CA)CO' . . . 53011 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 2 $software_2 . . 53011 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 THR H H 1 8.296 . . . . . . . . 1 T H . 53011 1 2 . 1 . 1 1 1 THR C C 13 170.329 . . . . . . . . 1 T C . 53011 1 3 . 1 . 1 1 1 THR CA C 13 62.955 . . . . . . . . 1 T CA . 53011 1 4 . 1 . 1 1 1 THR CB C 13 70.520 . . . . . . . . 1 T CB . 53011 1 5 . 1 . 1 1 1 THR N N 15 119.092 . . . . . . . . 1 T N . 53011 1 6 . 1 . 1 2 2 THR H H 1 8.099 . . . . . . . . 2 T H . 53011 1 7 . 1 . 1 2 2 THR C C 13 170.948 . . . . . . . . 2 T C . 53011 1 8 . 1 . 1 2 2 THR CA C 13 62.063 . . . . . . . . 2 T CA . 53011 1 9 . 1 . 1 2 2 THR CB C 13 70.559 . . . . . . . . 2 T CB . 53011 1 10 . 1 . 1 2 2 THR N N 15 120.632 . . . . . . . . 2 T N . 53011 1 11 . 1 . 1 3 3 TYR H H 1 8.897 . . . . . . . . 3 Y H . 53011 1 12 . 1 . 1 3 3 TYR C C 13 171.857 . . . . . . . . 3 Y C . 53011 1 13 . 1 . 1 3 3 TYR CA C 13 56.912 . . . . . . . . 3 Y CA . 53011 1 14 . 1 . 1 3 3 TYR CB C 13 43.184 . . . . . . . . 3 Y CB . 53011 1 15 . 1 . 1 3 3 TYR N N 15 123.762 . . . . . . . . 3 Y N . 53011 1 16 . 1 . 1 4 4 LYS H H 1 9.095 . . . . . . . . 4 K H . 53011 1 17 . 1 . 1 4 4 LYS C C 13 170.313 . . . . . . . . 4 K C . 53011 1 18 . 1 . 1 4 4 LYS CA C 13 55.024 . . . . . . . . 4 K CA . 53011 1 19 . 1 . 1 4 4 LYS CB C 13 36.493 . . . . . . . . 4 K CB . 53011 1 20 . 1 . 1 4 4 LYS N N 15 122.240 . . . . . . . . 4 K N . 53011 1 21 . 1 . 1 5 5 LEU H H 1 8.698 . . . . . . . . 5 L H . 53011 1 22 . 1 . 1 5 5 LEU C C 13 171.835 . . . . . . . . 5 L C . 53011 1 23 . 1 . 1 5 5 LEU CA C 13 52.717 . . . . . . . . 5 L CA . 53011 1 24 . 1 . 1 5 5 LEU CB C 13 42.969 . . . . . . . . 5 L CB . 53011 1 25 . 1 . 1 5 5 LEU N N 15 126.537 . . . . . . . . 5 L N . 53011 1 26 . 1 . 1 6 6 VAL H H 1 9.142 . . . . . . . . 6 V H . 53011 1 27 . 1 . 1 6 6 VAL C C 13 171.652 . . . . . . . . 6 V C . 53011 1 28 . 1 . 1 6 6 VAL CA C 13 61.745 . . . . . . . . 6 V CA . 53011 1 29 . 1 . 1 6 6 VAL CB C 13 33.412 . . . . . . . . 6 V CB . 53011 1 30 . 1 . 1 6 6 VAL N N 15 127.411 . . . . . . . . 6 V N . 53011 1 31 . 1 . 1 7 7 ILE H H 1 8.702 . . . . . . . . 7 I H . 53011 1 32 . 1 . 1 7 7 ILE C C 13 172.429 . . . . . . . . 7 I C . 53011 1 33 . 1 . 1 7 7 ILE CA C 13 60.347 . . . . . . . . 7 I CA . 53011 1 34 . 1 . 1 7 7 ILE CB C 13 39.707 . . . . . . . . 7 I CB . 53011 1 35 . 1 . 1 7 7 ILE N N 15 125.421 . . . . . . . . 7 I N . 53011 1 36 . 1 . 1 8 8 ASN H H 1 8.926 . . . . . . . . 8 N H . 53011 1 37 . 1 . 1 8 8 ASN C C 13 172.517 . . . . . . . . 8 N C . 53011 1 38 . 1 . 1 8 8 ASN CA C 13 50.897 . . . . . . . . 8 N CA . 53011 1 39 . 1 . 1 8 8 ASN CB C 13 38.706 . . . . . . . . 8 N CB . 53011 1 40 . 1 . 1 8 8 ASN N N 15 128.391 . . . . . . . . 8 N N . 53011 1 41 . 1 . 1 9 9 GLY H H 1 7.792 . . . . . . . . 9 G H . 53011 1 42 . 1 . 1 9 9 GLY C C 13 170.750 . . . . . . . . 9 G C . 53011 1 43 . 1 . 1 9 9 GLY CA C 13 44.309 . . . . . . . . 9 G CA . 53011 1 44 . 1 . 1 9 9 GLY N N 15 110.009 . . . . . . . . 9 G N . 53011 1 45 . 1 . 1 10 10 LYS H H 1 9.069 . . . . . . . . 10 K H . 53011 1 46 . 1 . 1 10 10 LYS C C 13 175.914 . . . . . . . . 10 K C . 53011 1 47 . 1 . 1 10 10 LYS CA C 13 58.557 . . . . . . . . 10 K CA . 53011 1 48 . 1 . 1 10 10 LYS CB C 13 33.083 . . . . . . . . 10 K CB . 53011 1 49 . 1 . 1 10 10 LYS N N 15 119.970 . . . . . . . . 10 K N . 53011 1 50 . 1 . 1 11 11 THR H H 1 8.597 . . . . . . . . 11 T H . 53011 1 51 . 1 . 1 11 11 THR C C 13 170.983 . . . . . . . . 11 T C . 53011 1 52 . 1 . 1 11 11 THR CA C 13 61.760 . . . . . . . . 11 T CA . 53011 1 53 . 1 . 1 11 11 THR CB C 13 70.222 . . . . . . . . 11 T CB . 53011 1 54 . 1 . 1 11 11 THR N N 15 109.544 . . . . . . . . 11 T N . 53011 1 55 . 1 . 1 12 12 LEU H H 1 7.635 . . . . . . . . 12 L H . 53011 1 56 . 1 . 1 12 12 LEU C C 13 170.985 . . . . . . . . 12 L C . 53011 1 57 . 1 . 1 12 12 LEU CA C 13 54.843 . . . . . . . . 12 L CA . 53011 1 58 . 1 . 1 12 12 LEU CB C 13 43.580 . . . . . . . . 12 L CB . 53011 1 59 . 1 . 1 12 12 LEU N N 15 125.498 . . . . . . . . 12 L N . 53011 1 60 . 1 . 1 13 13 LYS H H 1 7.998 . . . . . . . . 13 K H . 53011 1 61 . 1 . 1 13 13 LYS C C 13 173.818 . . . . . . . . 13 K C . 53011 1 62 . 1 . 1 13 13 LYS CA C 13 54.193 . . . . . . . . 13 K CA . 53011 1 63 . 1 . 1 13 13 LYS CB C 13 34.989 . . . . . . . . 13 K CB . 53011 1 64 . 1 . 1 13 13 LYS N N 15 122.637 . . . . . . . . 13 K N . 53011 1 65 . 1 . 1 14 14 GLY H H 1 8.253 . . . . . . . . 14 G H . 53011 1 66 . 1 . 1 14 14 GLY C C 13 168.646 . . . . . . . . 14 G C . 53011 1 67 . 1 . 1 14 14 GLY CA C 13 44.909 . . . . . . . . 14 G CA . 53011 1 68 . 1 . 1 14 14 GLY N N 15 109.423 . . . . . . . . 14 G N . 53011 1 69 . 1 . 1 15 15 GLU H H 1 8.298 . . . . . . . . 15 E H . 53011 1 70 . 1 . 1 15 15 GLU C C 13 172.600 . . . . . . . . 15 E C . 53011 1 71 . 1 . 1 15 15 GLU CA C 13 54.367 . . . . . . . . 15 E CA . 53011 1 72 . 1 . 1 15 15 GLU CB C 13 33.586 . . . . . . . . 15 E CB . 53011 1 73 . 1 . 1 15 15 GLU N N 15 118.161 . . . . . . . . 15 E N . 53011 1 74 . 1 . 1 16 16 THR H H 1 8.760 . . . . . . . . 16 T H . 53011 1 75 . 1 . 1 16 16 THR C C 13 169.425 . . . . . . . . 16 T C . 53011 1 76 . 1 . 1 16 16 THR CA C 13 60.443 . . . . . . . . 16 T CA . 53011 1 77 . 1 . 1 16 16 THR CB C 13 70.484 . . . . . . . . 16 T CB . 53011 1 78 . 1 . 1 16 16 THR N N 15 116.287 . . . . . . . . 16 T N . 53011 1 79 . 1 . 1 17 17 THR H H 1 8.032 . . . . . . . . 17 T H . 53011 1 80 . 1 . 1 17 17 THR C C 13 171.432 . . . . . . . . 17 T C . 53011 1 81 . 1 . 1 17 17 THR CA C 13 59.664 . . . . . . . . 17 T CA . 53011 1 82 . 1 . 1 17 17 THR CB C 13 73.334 . . . . . . . . 17 T CB . 53011 1 83 . 1 . 1 17 17 THR N N 15 112.391 . . . . . . . . 17 T N . 53011 1 84 . 1 . 1 18 18 THR H H 1 8.999 . . . . . . . . 18 T H . 53011 1 85 . 1 . 1 18 18 THR C C 13 168.907 . . . . . . . . 18 T C . 53011 1 86 . 1 . 1 18 18 THR CA C 13 62.446 . . . . . . . . 18 T CA . 53011 1 87 . 1 . 1 18 18 THR CB C 13 70.569 . . . . . . . . 18 T CB . 53011 1 88 . 1 . 1 18 18 THR N N 15 114.450 . . . . . . . . 18 T N . 53011 1 89 . 1 . 1 19 19 GLU H H 1 7.834 . . . . . . . . 19 E H . 53011 1 90 . 1 . 1 19 19 GLU C C 13 171.326 . . . . . . . . 19 E C . 53011 1 91 . 1 . 1 19 19 GLU CA C 13 52.729 . . . . . . . . 19 E CA . 53011 1 92 . 1 . 1 19 19 GLU CB C 13 30.009 . . . . . . . . 19 E CB . 53011 1 93 . 1 . 1 19 19 GLU N N 15 127.625 . . . . . . . . 19 E N . 53011 1 94 . 1 . 1 21 21 PRO C C 13 171.855 . . . . . . . . 21 P C . 53011 1 95 . 1 . 1 21 21 PRO CA C 13 61.140 . . . . . . . . 21 P CA . 53011 1 96 . 1 . 1 21 21 PRO CB C 13 32.011 . . . . . . . . 21 P CB . 53011 1 97 . 1 . 1 22 22 ASP H H 1 8.203 . . . . . . . . 22 D H . 53011 1 98 . 1 . 1 22 22 ASP C C 13 175.156 . . . . . . . . 22 D C . 53011 1 99 . 1 . 1 22 22 ASP CA C 13 52.466 . . . . . . . . 22 D CA . 53011 1 100 . 1 . 1 22 22 ASP CB C 13 38.958 . . . . . . . . 22 D CB . 53011 1 101 . 1 . 1 22 22 ASP N N 15 114.700 . . . . . . . . 22 D N . 53011 1 102 . 1 . 1 23 23 VAL H H 1 8.167 . . . . . . . . 23 V H . 53011 1 103 . 1 . 1 23 23 VAL C C 13 174.248 . . . . . . . . 23 V C . 53011 1 104 . 1 . 1 23 23 VAL CA C 13 63.663 . . . . . . . . 23 V CA . 53011 1 105 . 1 . 1 23 23 VAL CB C 13 32.775 . . . . . . . . 23 V CB . 53011 1 106 . 1 . 1 23 23 VAL N N 15 123.499 . . . . . . . . 23 V N . 53011 1 107 . 1 . 1 24 24 ASN H H 1 7.715 . . . . . . . . 24 N H . 53011 1 108 . 1 . 1 24 24 ASN C C 13 172.085 . . . . . . . . 24 N C . 53011 1 109 . 1 . 1 24 24 ASN CA C 13 51.200 . . . . . . . . 24 N CA . 53011 1 110 . 1 . 1 24 24 ASN N N 15 114.716 . . . . . . . . 24 N N . 53011 1 111 . 1 . 1 25 25 ASN H H 1 7.555 . . . . . . . . 25 N H . 53011 1 112 . 1 . 1 25 25 ASN C C 13 171.591 . . . . . . . . 25 N C . 53011 1 113 . 1 . 1 25 25 ASN CA C 13 54.419 . . . . . . . . 25 N CA . 53011 1 114 . 1 . 1 25 25 ASN CB C 13 38.209 . . . . . . . . 25 N CB . 53011 1 115 . 1 . 1 25 25 ASN N N 15 114.819 . . . . . . . . 25 N N . 53011 1 116 . 1 . 1 26 26 ASP H H 1 8.223 . . . . . . . . 26 D H . 53011 1 117 . 1 . 1 26 26 ASP C C 13 174.528 . . . . . . . . 26 D C . 53011 1 118 . 1 . 1 26 26 ASP CA C 13 52.788 . . . . . . . . 26 D CA . 53011 1 119 . 1 . 1 26 26 ASP CB C 13 41.211 . . . . . . . . 26 D CB . 53011 1 120 . 1 . 1 26 26 ASP N N 15 116.697 . . . . . . . . 26 D N . 53011 1 121 . 1 . 1 27 27 GLY H H 1 9.733 . . . . . . . . 27 G H . 53011 1 122 . 1 . 1 27 27 GLY C C 13 170.576 . . . . . . . . 27 G C . 53011 1 123 . 1 . 1 27 27 GLY CA C 13 44.807 . . . . . . . . 27 G CA . 53011 1 124 . 1 . 1 27 27 GLY N N 15 110.870 . . . . . . . . 27 G N . 53011 1 125 . 1 . 1 28 28 PHE H H 1 7.857 . . . . . . . . 28 F H . 53011 1 126 . 1 . 1 28 28 PHE C C 13 172.078 . . . . . . . . 28 F C . 53011 1 127 . 1 . 1 28 28 PHE CA C 13 55.654 . . . . . . . . 28 F CA . 53011 1 128 . 1 . 1 28 28 PHE CB C 13 42.613 . . . . . . . . 28 F CB . 53011 1 129 . 1 . 1 28 28 PHE N N 15 118.727 . . . . . . . . 28 F N . 53011 1 130 . 1 . 1 29 29 ILE H H 1 8.896 . . . . . . . . 29 I H . 53011 1 131 . 1 . 1 29 29 ILE C C 13 172.738 . . . . . . . . 29 I C . 53011 1 132 . 1 . 1 29 29 ILE CA C 13 60.214 . . . . . . . . 29 I CA . 53011 1 133 . 1 . 1 29 29 ILE CB C 13 37.899 . . . . . . . . 29 I CB . 53011 1 134 . 1 . 1 29 29 ILE N N 15 125.837 . . . . . . . . 29 I N . 53011 1 135 . 1 . 1 30 30 ASP C C 13 174.468 . . . . . . . . 30 D C . 53011 1 136 . 1 . 1 30 30 ASP CA C 13 52.445 . . . . . . . . 30 D CA . 53011 1 137 . 1 . 1 31 31 PHE H H 1 7.888 . . . . . . . . 31 F H . 53011 1 138 . 1 . 1 31 31 PHE C C 13 173.323 . . . . . . . . 31 F C . 53011 1 139 . 1 . 1 31 31 PHE CA C 13 59.386 . . . . . . . . 31 F CA . 53011 1 140 . 1 . 1 31 31 PHE N N 15 115.020 . . . . . . . . 31 F N . 53011 1 141 . 1 . 1 32 32 GLU H H 1 7.451 . . . . . . . . 32 E H . 53011 1 142 . 1 . 1 32 32 GLU C C 13 177.170 . . . . . . . . 32 E C . 53011 1 143 . 1 . 1 32 32 GLU CA C 13 58.351 . . . . . . . . 32 E CA . 53011 1 144 . 1 . 1 32 32 GLU CB C 13 28.561 . . . . . . . . 32 E CB . 53011 1 145 . 1 . 1 32 32 GLU N N 15 120.625 . . . . . . . . 32 E N . 53011 1 146 . 1 . 1 33 33 ASP H H 1 7.303 . . . . . . . . 33 D H . 53011 1 147 . 1 . 1 33 33 ASP C C 13 174.381 . . . . . . . . 33 D C . 53011 1 148 . 1 . 1 33 33 ASP CA C 13 57.095 . . . . . . . . 33 D CA . 53011 1 149 . 1 . 1 33 33 ASP CB C 13 41.862 . . . . . . . . 33 D CB . 53011 1 150 . 1 . 1 33 33 ASP N N 15 118.016 . . . . . . . . 33 D N . 53011 1 151 . 1 . 1 34 34 ALA H H 1 6.532 . . . . . . . . 34 A H . 53011 1 152 . 1 . 1 34 34 ALA C C 13 174.143 . . . . . . . . 34 A C . 53011 1 153 . 1 . 1 34 34 ALA CA C 13 54.281 . . . . . . . . 34 A CA . 53011 1 154 . 1 . 1 34 34 ALA CB C 13 18.086 . . . . . . . . 34 A CB . 53011 1 155 . 1 . 1 34 34 ALA N N 15 117.941 . . . . . . . . 34 A N . 53011 1 156 . 1 . 1 35 35 GLU H H 1 8.296 . . . . . . . . 35 E H . 53011 1 157 . 1 . 1 35 35 GLU C C 13 174.592 . . . . . . . . 35 E C . 53011 1 158 . 1 . 1 35 35 GLU CA C 13 59.529 . . . . . . . . 35 E CA . 53011 1 159 . 1 . 1 35 35 GLU CB C 13 29.120 . . . . . . . . 35 E CB . 53011 1 160 . 1 . 1 35 35 GLU N N 15 116.411 . . . . . . . . 35 E N . 53011 1 161 . 1 . 1 36 36 LYS H H 1 6.882 . . . . . . . . 36 K H . 53011 1 162 . 1 . 1 36 36 LYS C C 13 177.108 . . . . . . . . 36 K C . 53011 1 163 . 1 . 1 36 36 LYS CA C 13 59.129 . . . . . . . . 36 K CA . 53011 1 164 . 1 . 1 36 36 LYS CB C 13 32.575 . . . . . . . . 36 K CB . 53011 1 165 . 1 . 1 36 36 LYS N N 15 116.241 . . . . . . . . 36 K N . 53011 1 166 . 1 . 1 37 37 VAL H H 1 7.292 . . . . . . . . 37 V H . 53011 1 167 . 1 . 1 37 37 VAL C C 13 177.026 . . . . . . . . 37 V C . 53011 1 168 . 1 . 1 37 37 VAL CA C 13 65.918 . . . . . . . . 37 V CA . 53011 1 169 . 1 . 1 37 37 VAL CB C 13 32.186 . . . . . . . . 37 V CB . 53011 1 170 . 1 . 1 37 37 VAL N N 15 119.003 . . . . . . . . 37 V N . 53011 1 171 . 1 . 1 38 38 PHE H H 1 8.564 . . . . . . . . 38 F H . 53011 1 172 . 1 . 1 38 38 PHE C C 13 175.759 . . . . . . . . 38 F C . 53011 1 173 . 1 . 1 38 38 PHE CA C 13 56.797 . . . . . . . . 38 F CA . 53011 1 174 . 1 . 1 38 38 PHE CB C 13 37.963 . . . . . . . . 38 F CB . 53011 1 175 . 1 . 1 38 38 PHE N N 15 119.897 . . . . . . . . 38 F N . 53011 1 176 . 1 . 1 39 39 LYS H H 1 8.876 . . . . . . . . 39 K H . 53011 1 177 . 1 . 1 39 39 LYS C C 13 176.693 . . . . . . . . 39 K C . 53011 1 178 . 1 . 1 39 39 LYS CA C 13 59.734 . . . . . . . . 39 K CA . 53011 1 179 . 1 . 1 39 39 LYS CB C 13 32.024 . . . . . . . . 39 K CB . 53011 1 180 . 1 . 1 39 39 LYS N N 15 122.346 . . . . . . . . 39 K N . 53011 1 181 . 1 . 1 40 40 GLN H H 1 7.411 . . . . . . . . 40 Q H . 53011 1 182 . 1 . 1 40 40 GLN C C 13 174.487 . . . . . . . . 40 Q C . 53011 1 183 . 1 . 1 40 40 GLN CA C 13 58.623 . . . . . . . . 40 Q CA . 53011 1 184 . 1 . 1 40 40 GLN CB C 13 28.581 . . . . . . . . 40 Q CB . 53011 1 185 . 1 . 1 40 40 GLN N N 15 119.516 . . . . . . . . 40 Q N . 53011 1 186 . 1 . 1 41 41 TYR H H 1 8.061 . . . . . . . . 41 Y H . 53011 1 187 . 1 . 1 41 41 TYR C C 13 176.111 . . . . . . . . 41 Y C . 53011 1 188 . 1 . 1 41 41 TYR CA C 13 61.460 . . . . . . . . 41 Y CA . 53011 1 189 . 1 . 1 41 41 TYR CB C 13 38.925 . . . . . . . . 41 Y CB . 53011 1 190 . 1 . 1 41 41 TYR N N 15 120.526 . . . . . . . . 41 Y N . 53011 1 191 . 1 . 1 42 42 ALA H H 1 9.115 . . . . . . . . 42 A H . 53011 1 192 . 1 . 1 42 42 ALA C C 13 176.777 . . . . . . . . 42 A C . 53011 1 193 . 1 . 1 42 42 ALA CA C 13 55.908 . . . . . . . . 42 A CA . 53011 1 194 . 1 . 1 42 42 ALA CB C 13 18.235 . . . . . . . . 42 A CB . 53011 1 195 . 1 . 1 42 42 ALA N N 15 122.330 . . . . . . . . 42 A N . 53011 1 196 . 1 . 1 43 43 ASN H H 1 8.330 . . . . . . . . 43 N H . 53011 1 197 . 1 . 1 43 43 ASN C C 13 176.490 . . . . . . . . 43 N C . 53011 1 198 . 1 . 1 43 43 ASN CA C 13 56.588 . . . . . . . . 43 N CA . 53011 1 199 . 1 . 1 43 43 ASN CB C 13 39.204 . . . . . . . . 43 N CB . 53011 1 200 . 1 . 1 43 43 ASN N N 15 117.726 . . . . . . . . 43 N N . 53011 1 201 . 1 . 1 44 44 ASP H H 1 8.713 . . . . . . . . 44 D H . 53011 1 202 . 1 . 1 44 44 ASP C C 13 174.249 . . . . . . . . 44 D C . 53011 1 203 . 1 . 1 44 44 ASP CA C 13 56.525 . . . . . . . . 44 D CA . 53011 1 204 . 1 . 1 44 44 ASP CB C 13 40.331 . . . . . . . . 44 D CB . 53011 1 205 . 1 . 1 44 44 ASP N N 15 120.644 . . . . . . . . 44 D N . 53011 1 206 . 1 . 1 45 45 ASN H H 1 7.314 . . . . . . . . 45 N H . 53011 1 207 . 1 . 1 45 45 ASN C C 13 171.331 . . . . . . . . 45 N C . 53011 1 208 . 1 . 1 45 45 ASN CA C 13 53.452 . . . . . . . . 45 N CA . 53011 1 209 . 1 . 1 45 45 ASN CB C 13 40.673 . . . . . . . . 45 N CB . 53011 1 210 . 1 . 1 45 45 ASN N N 15 115.136 . . . . . . . . 45 N N . 53011 1 211 . 1 . 1 46 46 GLY H H 1 7.688 . . . . . . . . 46 G H . 53011 1 212 . 1 . 1 46 46 GLY C C 13 171.511 . . . . . . . . 46 G C . 53011 1 213 . 1 . 1 46 46 GLY CA C 13 46.723 . . . . . . . . 46 G CA . 53011 1 214 . 1 . 1 46 46 GLY N N 15 107.926 . . . . . . . . 46 G N . 53011 1 215 . 1 . 1 47 47 VAL H H 1 8.079 . . . . . . . . 47 V H . 53011 1 216 . 1 . 1 47 47 VAL C C 13 171.524 . . . . . . . . 47 V C . 53011 1 217 . 1 . 1 47 47 VAL CA C 13 61.592 . . . . . . . . 47 V CA . 53011 1 218 . 1 . 1 47 47 VAL CB C 13 33.609 . . . . . . . . 47 V CB . 53011 1 219 . 1 . 1 47 47 VAL N N 15 120.531 . . . . . . . . 47 V N . 53011 1 220 . 1 . 1 48 48 ASP H H 1 8.512 . . . . . . . . 48 D H . 53011 1 221 . 1 . 1 48 48 ASP C C 13 171.522 . . . . . . . . 48 D C . 53011 1 222 . 1 . 1 48 48 ASP CA C 13 52.401 . . . . . . . . 48 D CA . 53011 1 223 . 1 . 1 48 48 ASP CB C 13 43.098 . . . . . . . . 48 D CB . 53011 1 224 . 1 . 1 48 48 ASP N N 15 127.370 . . . . . . . . 48 D N . 53011 1 225 . 1 . 1 49 49 GLY H H 1 7.921 . . . . . . . . 49 G H . 53011 1 226 . 1 . 1 49 49 GLY C C 13 169.133 . . . . . . . . 49 G C . 53011 1 227 . 1 . 1 49 49 GLY CA C 13 45.170 . . . . . . . . 49 G CA . 53011 1 228 . 1 . 1 49 49 GLY N N 15 107.042 . . . . . . . . 49 G N . 53011 1 229 . 1 . 1 50 50 GLU H H 1 8.127 . . . . . . . . 50 E H . 53011 1 230 . 1 . 1 50 50 GLU C C 13 174.167 . . . . . . . . 50 E C . 53011 1 231 . 1 . 1 50 50 GLU CA C 13 55.121 . . . . . . . . 50 E CA . 53011 1 232 . 1 . 1 50 50 GLU CB C 13 31.486 . . . . . . . . 50 E CB . 53011 1 233 . 1 . 1 50 50 GLU N N 15 119.802 . . . . . . . . 50 E N . 53011 1 234 . 1 . 1 51 51 TRP H H 1 9.267 . . . . . . . . 51 W H . 53011 1 235 . 1 . 1 51 51 TRP C C 13 174.367 . . . . . . . . 51 W C . 53011 1 236 . 1 . 1 51 51 TRP CA C 13 57.748 . . . . . . . . 51 W CA . 53011 1 237 . 1 . 1 51 51 TRP CB C 13 30.880 . . . . . . . . 51 W CB . 53011 1 238 . 1 . 1 51 51 TRP N N 15 127.542 . . . . . . . . 51 W N . 53011 1 239 . 1 . 1 52 52 THR H H 1 9.196 . . . . . . . . 52 T H . 53011 1 240 . 1 . 1 52 52 THR C C 13 169.997 . . . . . . . . 52 T C . 53011 1 241 . 1 . 1 52 52 THR CA C 13 60.387 . . . . . . . . 52 T CA . 53011 1 242 . 1 . 1 52 52 THR CB C 13 72.681 . . . . . . . . 52 T CB . 53011 1 243 . 1 . 1 52 52 THR N N 15 114.569 . . . . . . . . 52 T N . 53011 1 244 . 1 . 1 53 53 TYR H H 1 8.500 . . . . . . . . 53 Y H . 53011 1 245 . 1 . 1 53 53 TYR C C 13 170.512 . . . . . . . . 53 Y C . 53011 1 246 . 1 . 1 53 53 TYR CA C 13 56.681 . . . . . . . . 53 Y CA . 53011 1 247 . 1 . 1 53 53 TYR CB C 13 41.933 . . . . . . . . 53 Y CB . 53011 1 248 . 1 . 1 53 53 TYR N N 15 120.723 . . . . . . . . 53 Y N . 53011 1 249 . 1 . 1 54 54 ASP H H 1 7.475 . . . . . . . . 54 D H . 53011 1 250 . 1 . 1 54 54 ASP C C 13 171.749 . . . . . . . . 54 D C . 53011 1 251 . 1 . 1 54 54 ASP CA C 13 51.430 . . . . . . . . 54 D CA . 53011 1 252 . 1 . 1 54 54 ASP CB C 13 43.096 . . . . . . . . 54 D CB . 53011 1 253 . 1 . 1 54 54 ASP N N 15 128.054 . . . . . . . . 54 D N . 53011 1 254 . 1 . 1 55 55 ASP H H 1 8.401 . . . . . . . . 55 D H . 53011 1 255 . 1 . 1 55 55 ASP C C 13 175.240 . . . . . . . . 55 D C . 53011 1 256 . 1 . 1 55 55 ASP CA C 13 55.976 . . . . . . . . 55 D CA . 53011 1 257 . 1 . 1 55 55 ASP CB C 13 42.352 . . . . . . . . 55 D CB . 53011 1 258 . 1 . 1 55 55 ASP N N 15 124.348 . . . . . . . . 55 D N . 53011 1 259 . 1 . 1 56 56 ALA H H 1 8.177 . . . . . . . . 56 A H . 53011 1 260 . 1 . 1 56 56 ALA C C 13 177.166 . . . . . . . . 56 A C . 53011 1 261 . 1 . 1 56 56 ALA CA C 13 54.786 . . . . . . . . 56 A CA . 53011 1 262 . 1 . 1 56 56 ALA CB C 13 18.750 . . . . . . . . 56 A CB . 53011 1 263 . 1 . 1 56 56 ALA N N 15 119.866 . . . . . . . . 56 A N . 53011 1 264 . 1 . 1 57 57 THR H H 1 6.893 . . . . . . . . 57 T H . 53011 1 265 . 1 . 1 57 57 THR C C 13 172.624 . . . . . . . . 57 T C . 53011 1 266 . 1 . 1 57 57 THR CA C 13 60.130 . . . . . . . . 57 T CA . 53011 1 267 . 1 . 1 57 57 THR CB C 13 70.586 . . . . . . . . 57 T CB . 53011 1 268 . 1 . 1 57 57 THR N N 15 103.044 . . . . . . . . 57 T N . 53011 1 269 . 1 . 1 58 58 LYS H H 1 7.771 . . . . . . . . 58 K H . 53011 1 270 . 1 . 1 58 58 LYS C C 13 172.392 . . . . . . . . 58 K C . 53011 1 271 . 1 . 1 58 58 LYS CA C 13 56.134 . . . . . . . . 58 K CA . 53011 1 272 . 1 . 1 58 58 LYS CB C 13 29.885 . . . . . . . . 58 K CB . 53011 1 273 . 1 . 1 58 58 LYS N N 15 122.596 . . . . . . . . 58 K N . 53011 1 274 . 1 . 1 59 59 THR H H 1 7.335 . . . . . . . . 59 T H . 53011 1 275 . 1 . 1 59 59 THR C C 13 172.296 . . . . . . . . 59 T C . 53011 1 276 . 1 . 1 59 59 THR CA C 13 62.107 . . . . . . . . 59 T CA . 53011 1 277 . 1 . 1 59 59 THR CB C 13 72.466 . . . . . . . . 59 T CB . 53011 1 278 . 1 . 1 59 59 THR N N 15 111.009 . . . . . . . . 59 T N . 53011 1 279 . 1 . 1 60 60 PHE H H 1 10.329 . . . . . . . . 60 F H . 53011 1 280 . 1 . 1 60 60 PHE C C 13 171.751 . . . . . . . . 60 F C . 53011 1 281 . 1 . 1 60 60 PHE CA C 13 57.061 . . . . . . . . 60 F CA . 53011 1 282 . 1 . 1 60 60 PHE CB C 13 42.978 . . . . . . . . 60 F CB . 53011 1 283 . 1 . 1 60 60 PHE N N 15 130.848 . . . . . . . . 60 F N . 53011 1 284 . 1 . 1 61 61 THR H H 1 9.021 . . . . . . . . 61 T H . 53011 1 285 . 1 . 1 61 61 THR C C 13 170.172 . . . . . . . . 61 T C . 53011 1 286 . 1 . 1 61 61 THR CA C 13 61.201 . . . . . . . . 61 T CA . 53011 1 287 . 1 . 1 61 61 THR CB C 13 71.214 . . . . . . . . 61 T CB . 53011 1 288 . 1 . 1 61 61 THR N N 15 117.368 . . . . . . . . 61 T N . 53011 1 289 . 1 . 1 62 62 VAL H H 1 8.346 . . . . . . . . 62 V H . 53011 1 290 . 1 . 1 62 62 VAL CA C 13 58.036 . . . . . . . . 62 V CA . 53011 1 291 . 1 . 1 62 62 VAL CB C 13 32.936 . . . . . . . . 62 V CB . 53011 1 292 . 1 . 1 62 62 VAL N N 15 124.079 . . . . . . . . 62 V N . 53011 1 293 . 1 . 1 63 63 THR H H 1 8.353 . . . . . . . . 63 T H . 53011 1 294 . 1 . 1 63 63 THR C C 13 171.527 . . . . . . . . 63 T C . 53011 1 295 . 1 . 1 63 63 THR CA C 13 61.126 . . . . . . . . 63 T CA . 53011 1 296 . 1 . 1 63 63 THR CB C 13 71.216 . . . . . . . . 63 T CB . 53011 1 297 . 1 . 1 63 63 THR N N 15 123.763 . . . . . . . . 63 T N . 53011 1 298 . 1 . 1 64 64 GLU H H 1 7.876 . . . . . . . . 64 E H . 53011 1 299 . 1 . 1 64 64 GLU CA C 13 57.807 . . . . . . . . 64 E CA . 53011 1 300 . 1 . 1 64 64 GLU CB C 13 32.386 . . . . . . . . 64 E CB . 53011 1 301 . 1 . 1 64 64 GLU N N 15 132.801 . . . . . . . . 64 E N . 53011 1 stop_ save_