data_52103 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52103 _Entry.Title ; Backbone assignment of SPIN-cys-aureus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-25 _Entry.Accession_date 2023-08-25 _Entry.Last_release_date 2023-08-25 _Entry.Original_release_date 2023-08-25 _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 Nitin Mishra . B. . 0000-0001-8931-7351 52103 2 Brian Geisbrecht . V. . 0000-0002-1775-0727 52103 3 Om Prakash . . . 0000-0001-7714-641X 52103 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Kansas State University, Manhattan, Kansas, USA' . 52103 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52103 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 104 52103 '15N chemical shifts' 73 52103 '1H chemical shifts' 148 52103 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 . . 2024-07-22 2023-08-25 update BMRB 'update entry citation' 52103 1 . . 2024-05-21 2023-08-25 original author 'original release' 52103 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52103 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38880318 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Staphylococcal peroxidase inhibitor (SPIN): Investigation of the inhibitory N-terminal domain via a stabilizing disulfide insertion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full 'Archives of biochemistry and biophysics' _Citation.Journal_volume 758 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1096-0384 _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 110060 _Citation.Page_last 110060 _Citation.Year 2024 _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 Soheila Fatehi S. . . . 52103 1 2 Nitin Mishra N. . . . 52103 1 3 Timothy Herdendorf T. J. . . 52103 1 4 Om Prakash O. . . . 52103 1 5 Brian Geisbrecht B. V. . . 52103 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52103 _Assembly.ID 1 _Assembly.Name SPIN-cys-aureus _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 SPIN-cys-aureus 1 $entity_1 . . yes native no no . . . 52103 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . . . 52103 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52103 _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 ; KCYSQNGLVLHCDANFLEHE LSYIDVLLDKNADQATKDNL RSYFADKGLHSIKDIINKAK QDGFDVSKYEHVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . LYS . 52103 1 2 . CYS . 52103 1 3 . TYR . 52103 1 4 . SER . 52103 1 5 . GLN . 52103 1 6 . ASN . 52103 1 7 . GLY . 52103 1 8 . LEU . 52103 1 9 . VAL . 52103 1 10 . LEU . 52103 1 11 . HIS . 52103 1 12 . CYS . 52103 1 13 . ASP . 52103 1 14 . ALA . 52103 1 15 . ASN . 52103 1 16 . PHE . 52103 1 17 . LEU . 52103 1 18 . GLU . 52103 1 19 . HIS . 52103 1 20 . GLU . 52103 1 21 . LEU . 52103 1 22 . SER . 52103 1 23 . TYR . 52103 1 24 . ILE . 52103 1 25 . ASP . 52103 1 26 . VAL . 52103 1 27 . LEU . 52103 1 28 . LEU . 52103 1 29 . ASP . 52103 1 30 . LYS . 52103 1 31 . ASN . 52103 1 32 . ALA . 52103 1 33 . ASP . 52103 1 34 . GLN . 52103 1 35 . ALA . 52103 1 36 . THR . 52103 1 37 . LYS . 52103 1 38 . ASP . 52103 1 39 . ASN . 52103 1 40 . LEU . 52103 1 41 . ARG . 52103 1 42 . SER . 52103 1 43 . TYR . 52103 1 44 . PHE . 52103 1 45 . ALA . 52103 1 46 . ASP . 52103 1 47 . LYS . 52103 1 48 . GLY . 52103 1 49 . LEU . 52103 1 50 . HIS . 52103 1 51 . SER . 52103 1 52 . ILE . 52103 1 53 . LYS . 52103 1 54 . ASP . 52103 1 55 . ILE . 52103 1 56 . ILE . 52103 1 57 . ASN . 52103 1 58 . LYS . 52103 1 59 . ALA . 52103 1 60 . LYS . 52103 1 61 . GLN . 52103 1 62 . ASP . 52103 1 63 . GLY . 52103 1 64 . PHE . 52103 1 65 . ASP . 52103 1 66 . VAL . 52103 1 67 . SER . 52103 1 68 . LYS . 52103 1 69 . TYR . 52103 1 70 . GLU . 52103 1 71 . HIS . 52103 1 72 . VAL . 52103 1 73 . LYS . 52103 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 . LYS 1 1 52103 1 . CYS 2 2 52103 1 . TYR 3 3 52103 1 . SER 4 4 52103 1 . GLN 5 5 52103 1 . ASN 6 6 52103 1 . GLY 7 7 52103 1 . LEU 8 8 52103 1 . VAL 9 9 52103 1 . LEU 10 10 52103 1 . HIS 11 11 52103 1 . CYS 12 12 52103 1 . ASP 13 13 52103 1 . ALA 14 14 52103 1 . ASN 15 15 52103 1 . PHE 16 16 52103 1 . LEU 17 17 52103 1 . GLU 18 18 52103 1 . HIS 19 19 52103 1 . GLU 20 20 52103 1 . LEU 21 21 52103 1 . SER 22 22 52103 1 . TYR 23 23 52103 1 . ILE 24 24 52103 1 . ASP 25 25 52103 1 . VAL 26 26 52103 1 . LEU 27 27 52103 1 . LEU 28 28 52103 1 . ASP 29 29 52103 1 . LYS 30 30 52103 1 . ASN 31 31 52103 1 . ALA 32 32 52103 1 . ASP 33 33 52103 1 . GLN 34 34 52103 1 . ALA 35 35 52103 1 . THR 36 36 52103 1 . LYS 37 37 52103 1 . ASP 38 38 52103 1 . ASN 39 39 52103 1 . LEU 40 40 52103 1 . ARG 41 41 52103 1 . SER 42 42 52103 1 . TYR 43 43 52103 1 . PHE 44 44 52103 1 . ALA 45 45 52103 1 . ASP 46 46 52103 1 . LYS 47 47 52103 1 . GLY 48 48 52103 1 . LEU 49 49 52103 1 . HIS 50 50 52103 1 . SER 51 51 52103 1 . ILE 52 52 52103 1 . LYS 53 53 52103 1 . ASP 54 54 52103 1 . ILE 55 55 52103 1 . ILE 56 56 52103 1 . ASN 57 57 52103 1 . LYS 58 58 52103 1 . ALA 59 59 52103 1 . LYS 60 60 52103 1 . GLN 61 61 52103 1 . ASP 62 62 52103 1 . GLY 63 63 52103 1 . PHE 64 64 52103 1 . ASP 65 65 52103 1 . VAL 66 66 52103 1 . SER 67 67 52103 1 . LYS 68 68 52103 1 . TYR 69 69 52103 1 . GLU 70 70 52103 1 . HIS 71 71 52103 1 . VAL 72 72 52103 1 . LYS 73 73 52103 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 52103 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 52103 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 52103 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pT7HMT . . . 52103 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52103 _Sample.ID 1 _Sample.Name SPIN-cys-aureus _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 SPIN-cys-aureus '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.8 0.6 1 mM . . . . 52103 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 52103 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 50 . mM 52103 1 pH 6.5 . pH 52103 1 pressure 1 . atm 52103 1 temperature 298 . K 52103 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52103 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52103 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52103 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52103 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52103 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52103 3 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 52103 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 MHz NMR Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52103 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 2 '3D CBCANH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 3 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 4 '3D 1H-15N NOESY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 5 '3D 1H-15N TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 6 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 7 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 1 8 '3D HNCACO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52103 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 52103 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 water protons . . . . ppm 4.7 internal indirect . . . . . . 52103 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52103 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 52103 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 52103 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SPIN-cys_aureus _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52103 1 3 '3D HNCO' . . . 52103 1 5 '3D 1H-15N TOCSY' . . . 52103 1 6 '3D HNCA' . . . 52103 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 3 $software_3 . . 52103 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 LYS H H 1 8.460 0.020 . 1 . . . . . 1 LYS H . 52103 1 2 . 1 . 1 1 1 LYS HA H 1 4.402 0.020 . 1 . . . . . 1 LYS HA . 52103 1 3 . 1 . 1 1 1 LYS CA C 13 56.244 0.3 . 1 . . . . . 1 LYS CA . 52103 1 4 . 1 . 1 1 1 LYS N N 15 123.932 0.3 . 1 . . . . . 1 LYS N . 52103 1 5 . 1 . 1 2 2 CYS H H 1 8.362 0.020 . 1 . . . . . 2 CYS H . 52103 1 6 . 1 . 1 2 2 CYS HA H 1 4.749 0.020 . 1 . . . . . 2 CYS HA . 52103 1 7 . 1 . 1 2 2 CYS C C 13 173.057 0.3 . 1 . . . . . 2 CYS C . 52103 1 8 . 1 . 1 2 2 CYS CA C 13 55.498 0.3 . 1 . . . . . 2 CYS CA . 52103 1 9 . 1 . 1 2 2 CYS N N 15 119.844 0.3 . 1 . . . . . 2 CYS N . 52103 1 10 . 1 . 1 3 3 TYR H H 1 8.411 0.020 . 1 . . . . . 3 TYR H . 52103 1 11 . 1 . 1 3 3 TYR HA H 1 4.822 0.020 . 1 . . . . . 3 TYR HA . 52103 1 12 . 1 . 1 3 3 TYR C C 13 174.754 0.3 . 1 . . . . . 3 TYR C . 52103 1 13 . 1 . 1 3 3 TYR CA C 13 57.203 0.3 . 1 . . . . . 3 TYR CA . 52103 1 14 . 1 . 1 3 3 TYR N N 15 121.158 0.3 . 1 . . . . . 3 TYR N . 52103 1 15 . 1 . 1 4 4 SER H H 1 8.454 0.020 . 1 . . . . . 4 SER H . 52103 1 16 . 1 . 1 4 4 SER HA H 1 4.747 0.020 . 1 . . . . . 4 SER HA . 52103 1 17 . 1 . 1 4 4 SER C C 13 174.092 0.3 . 1 . . . . . 4 SER C . 52103 1 18 . 1 . 1 4 4 SER CA C 13 57.686 0.3 . 1 . . . . . 4 SER CA . 52103 1 19 . 1 . 1 4 4 SER N N 15 117.353 0.3 . 1 . . . . . 4 SER N . 52103 1 20 . 1 . 1 5 5 GLN H H 1 8.692 0.020 . 1 . . . . . 5 GLN H . 52103 1 21 . 1 . 1 5 5 GLN HA H 1 4.509 0.020 . 1 . . . . . 5 GLN HA . 52103 1 22 . 1 . 1 5 5 GLN C C 13 174.622 0.3 . 1 . . . . . 5 GLN C . 52103 1 23 . 1 . 1 5 5 GLN CA C 13 55.495 0.3 . 1 . . . . . 5 GLN CA . 52103 1 24 . 1 . 1 5 5 GLN N N 15 122.997 0.3 . 1 . . . . . 5 GLN N . 52103 1 25 . 1 . 1 6 6 ASN H H 1 8.207 0.020 . 1 . . . . . 6 ASN H . 52103 1 26 . 1 . 1 6 6 ASN HA H 1 4.512 0.020 . 1 . . . . . 6 ASN HA . 52103 1 27 . 1 . 1 6 6 ASN C C 13 179.268 0.3 . 1 . . . . . 6 ASN C . 52103 1 28 . 1 . 1 6 6 ASN CA C 13 54.868 0.3 . 1 . . . . . 6 ASN CA . 52103 1 29 . 1 . 1 6 6 ASN N N 15 127.142 0.3 . 1 . . . . . 6 ASN N . 52103 1 30 . 1 . 1 7 7 GLY H H 1 8.186 0.020 . 1 . . . . . 7 GLY H . 52103 1 31 . 1 . 1 7 7 GLY HA2 H 1 4.136 0.020 . 2 . . . . . 7 GLY HA2 . 52103 1 32 . 1 . 1 7 7 GLY HA3 H 1 3.682 0.020 . 2 . . . . . 7 GLY HA3 . 52103 1 33 . 1 . 1 7 7 GLY C C 13 173.722 0.3 . 1 . . . . . 7 GLY C . 52103 1 34 . 1 . 1 7 7 GLY CA C 13 45.483 0.3 . 1 . . . . . 7 GLY CA . 52103 1 35 . 1 . 1 7 7 GLY N N 15 107.092 0.3 . 1 . . . . . 7 GLY N . 52103 1 36 . 1 . 1 8 8 LEU H H 1 7.846 0.020 . 1 . . . . . 8 LEU H . 52103 1 37 . 1 . 1 8 8 LEU HA H 1 4.455 0.020 . 1 . . . . . 8 LEU HA . 52103 1 38 . 1 . 1 8 8 LEU C C 13 176.624 0.3 . 1 . . . . . 8 LEU C . 52103 1 39 . 1 . 1 8 8 LEU CA C 13 54.703 0.3 . 1 . . . . . 8 LEU CA . 52103 1 40 . 1 . 1 8 8 LEU N N 15 121.550 0.3 . 1 . . . . . 8 LEU N . 52103 1 41 . 1 . 1 9 9 VAL H H 1 8.268 0.020 . 1 . . . . . 9 VAL H . 52103 1 42 . 1 . 1 9 9 VAL HA H 1 4.055 0.020 . 1 . . . . . 9 VAL HA . 52103 1 43 . 1 . 1 9 9 VAL C C 13 175.619 0.3 . 1 . . . . . 9 VAL C . 52103 1 44 . 1 . 1 9 9 VAL CA C 13 62.524 0.3 . 1 . . . . . 9 VAL CA . 52103 1 45 . 1 . 1 9 9 VAL N N 15 122.390 0.3 . 1 . . . . . 9 VAL N . 52103 1 46 . 1 . 1 10 10 LEU H H 1 8.481 0.020 . 1 . . . . . 10 LEU H . 52103 1 47 . 1 . 1 10 10 LEU HA H 1 4.404 0.020 . 1 . . . . . 10 LEU HA . 52103 1 48 . 1 . 1 10 10 LEU C C 13 176.697 0.3 . 1 . . . . . 10 LEU C . 52103 1 49 . 1 . 1 10 10 LEU CA C 13 54.869 0.3 . 1 . . . . . 10 LEU CA . 52103 1 50 . 1 . 1 10 10 LEU N N 15 127.028 0.3 . 1 . . . . . 10 LEU N . 52103 1 51 . 1 . 1 11 11 HIS H H 1 8.276 0.020 . 1 . . . . . 11 HIS H . 52103 1 52 . 1 . 1 11 11 HIS C C 13 174.733 0.3 . 1 . . . . . 11 HIS C . 52103 1 53 . 1 . 1 11 11 HIS CA C 13 55.839 0.3 . 1 . . . . . 11 HIS CA . 52103 1 54 . 1 . 1 11 11 HIS N N 15 117.757 0.3 . 1 . . . . . 11 HIS N . 52103 1 55 . 1 . 1 12 12 CYS H H 1 8.342 0.020 . 1 . . . . . 12 CYS H . 52103 1 56 . 1 . 1 12 12 CYS HA H 1 4.747 0.020 . 1 . . . . . 12 CYS HA . 52103 1 57 . 1 . 1 12 12 CYS C C 13 173.529 0.3 . 1 . . . . . 12 CYS C . 52103 1 58 . 1 . 1 12 12 CYS CA C 13 55.496 0.3 . 1 . . . . . 12 CYS CA . 52103 1 59 . 1 . 1 12 12 CYS N N 15 119.876 0.3 . 1 . . . . . 12 CYS N . 52103 1 60 . 1 . 1 13 13 ASP H H 1 8.619 0.020 . 1 . . . . . 13 ASP H . 52103 1 61 . 1 . 1 13 13 ASP HA H 1 4.669 0.020 . 1 . . . . . 13 ASP HA . 52103 1 62 . 1 . 1 13 13 ASP C C 13 175.472 0.3 . 1 . . . . . 13 ASP C . 52103 1 63 . 1 . 1 13 13 ASP CA C 13 54.398 0.3 . 1 . . . . . 13 ASP CA . 52103 1 64 . 1 . 1 13 13 ASP N N 15 122.437 0.3 . 1 . . . . . 13 ASP N . 52103 1 65 . 1 . 1 14 14 ALA H H 1 8.147 0.020 . 1 . . . . . 14 ALA H . 52103 1 66 . 1 . 1 14 14 ALA HA H 1 4.402 0.020 . 1 . . . . . 14 ALA HA . 52103 1 67 . 1 . 1 14 14 ALA C C 13 177.140 0.3 . 1 . . . . . 14 ALA C . 52103 1 68 . 1 . 1 14 14 ALA CA C 13 52.346 0.3 . 1 . . . . . 14 ALA CA . 52103 1 69 . 1 . 1 14 14 ALA N N 15 123.832 0.3 . 1 . . . . . 14 ALA N . 52103 1 70 . 1 . 1 15 15 ASN H H 1 8.322 0.020 . 1 . . . . . 15 ASN H . 52103 1 71 . 1 . 1 15 15 ASN HA H 1 4.776 0.020 . 1 . . . . . 15 ASN HA . 52103 1 72 . 1 . 1 15 15 ASN C C 13 174.945 0.3 . 1 . . . . . 15 ASN C . 52103 1 73 . 1 . 1 15 15 ASN N N 15 118.046 0.3 . 1 . . . . . 15 ASN N . 52103 1 74 . 1 . 1 16 16 PHE H H 1 9.945 0.020 . 1 . . . . . 16 PHE H . 52103 1 75 . 1 . 1 16 16 PHE HA H 1 4.294 0.020 . 1 . . . . . 16 PHE HA . 52103 1 76 . 1 . 1 16 16 PHE C C 13 174.049 0.3 . 1 . . . . . 16 PHE C . 52103 1 77 . 1 . 1 16 16 PHE CA C 13 59.346 0.3 . 1 . . . . . 16 PHE CA . 52103 1 78 . 1 . 1 16 16 PHE N N 15 126.208 0.3 . 1 . . . . . 16 PHE N . 52103 1 79 . 1 . 1 17 17 LEU H H 1 8.012 0.020 . 1 . . . . . 17 LEU H . 52103 1 80 . 1 . 1 17 17 LEU HA H 1 4.776 0.020 . 1 . . . . . 17 LEU HA . 52103 1 81 . 1 . 1 17 17 LEU C C 13 177.851 0.3 . 1 . . . . . 17 LEU C . 52103 1 82 . 1 . 1 17 17 LEU CA C 13 53.033 0.3 . 1 . . . . . 17 LEU CA . 52103 1 83 . 1 . 1 17 17 LEU N N 15 126.180 0.3 . 1 . . . . . 17 LEU N . 52103 1 84 . 1 . 1 18 18 GLU H H 1 8.881 0.020 . 1 . . . . . 18 GLU H . 52103 1 85 . 1 . 1 18 18 GLU HA H 1 3.416 0.020 . 1 . . . . . 18 GLU HA . 52103 1 86 . 1 . 1 18 18 GLU C C 13 179.295 0.3 . 1 . . . . . 18 GLU C . 52103 1 87 . 1 . 1 18 18 GLU CA C 13 60.156 0.3 . 1 . . . . . 18 GLU CA . 52103 1 88 . 1 . 1 18 18 GLU N N 15 121.321 0.3 . 1 . . . . . 18 GLU N . 52103 1 89 . 1 . 1 19 19 HIS H H 1 8.182 0.020 . 1 . . . . . 19 HIS H . 52103 1 90 . 1 . 1 19 19 HIS HA H 1 4.323 0.020 . 1 . . . . . 19 HIS HA . 52103 1 91 . 1 . 1 19 19 HIS C C 13 176.151 0.3 . 1 . . . . . 19 HIS C . 52103 1 92 . 1 . 1 19 19 HIS CA C 13 58.459 0.3 . 1 . . . . . 19 HIS CA . 52103 1 93 . 1 . 1 19 19 HIS N N 15 114.584 0.3 . 1 . . . . . 19 HIS N . 52103 1 94 . 1 . 1 20 20 GLU H H 1 7.222 0.020 . 1 . . . . . 20 GLU H . 52103 1 95 . 1 . 1 20 20 GLU HA H 1 2.955 0.020 . 1 . . . . . 20 GLU HA . 52103 1 96 . 1 . 1 20 20 GLU C C 13 178.929 0.3 . 1 . . . . . 20 GLU C . 52103 1 97 . 1 . 1 20 20 GLU CA C 13 56.413 0.3 . 1 . . . . . 20 GLU CA . 52103 1 98 . 1 . 1 20 20 GLU N N 15 118.612 0.3 . 1 . . . . . 20 GLU N . 52103 1 99 . 1 . 1 21 21 LEU H H 1 7.462 0.020 . 1 . . . . . 21 LEU H . 52103 1 100 . 1 . 1 21 21 LEU HA H 1 4.053 0.020 . 1 . . . . . 21 LEU HA . 52103 1 101 . 1 . 1 21 21 LEU C C 13 179.533 0.3 . 1 . . . . . 21 LEU C . 52103 1 102 . 1 . 1 21 21 LEU CA C 13 58.380 0.3 . 1 . . . . . 21 LEU CA . 52103 1 103 . 1 . 1 21 21 LEU N N 15 120.465 0.3 . 1 . . . . . 21 LEU N . 52103 1 104 . 1 . 1 22 22 SER H H 1 7.383 0.020 . 1 . . . . . 22 SER H . 52103 1 105 . 1 . 1 22 22 SER HA H 1 4.348 0.020 . 1 . . . . . 22 SER HA . 52103 1 106 . 1 . 1 22 22 SER C C 13 176.488 0.3 . 1 . . . . . 22 SER C . 52103 1 107 . 1 . 1 22 22 SER CA C 13 61.018 0.3 . 1 . . . . . 22 SER CA . 52103 1 108 . 1 . 1 22 22 SER N N 15 111.699 0.3 . 1 . . . . . 22 SER N . 52103 1 109 . 1 . 1 23 23 TYR H H 1 7.219 0.020 . 1 . . . . . 23 TYR H . 52103 1 110 . 1 . 1 23 23 TYR HA H 1 4.591 0.020 . 1 . . . . . 23 TYR HA . 52103 1 111 . 1 . 1 23 23 TYR C C 13 178.668 0.3 . 1 . . . . . 23 TYR C . 52103 1 112 . 1 . 1 23 23 TYR CA C 13 56.429 0.3 . 1 . . . . . 23 TYR CA . 52103 1 113 . 1 . 1 23 23 TYR N N 15 119.758 0.3 . 1 . . . . . 23 TYR N . 52103 1 114 . 1 . 1 24 24 ILE H H 1 7.709 0.020 . 1 . . . . . 24 ILE H . 52103 1 115 . 1 . 1 24 24 ILE HA H 1 3.362 0.020 . 1 . . . . . 24 ILE HA . 52103 1 116 . 1 . 1 24 24 ILE C C 13 177.171 0.3 . 1 . . . . . 24 ILE C . 52103 1 117 . 1 . 1 24 24 ILE CA C 13 66.432 0.3 . 1 . . . . . 24 ILE CA . 52103 1 118 . 1 . 1 24 24 ILE N N 15 119.348 0.3 . 1 . . . . . 24 ILE N . 52103 1 119 . 1 . 1 25 25 ASP H H 1 7.155 0.020 . 1 . . . . . 25 ASP H . 52103 1 120 . 1 . 1 25 25 ASP HA H 1 4.345 0.020 . 1 . . . . . 25 ASP HA . 52103 1 121 . 1 . 1 25 25 ASP C C 13 178.860 0.3 . 1 . . . . . 25 ASP C . 52103 1 122 . 1 . 1 25 25 ASP CA C 13 57.854 0.3 . 1 . . . . . 25 ASP CA . 52103 1 123 . 1 . 1 25 25 ASP N N 15 115.826 0.3 . 1 . . . . . 25 ASP N . 52103 1 124 . 1 . 1 26 26 VAL H H 1 7.289 0.020 . 1 . . . . . 26 VAL H . 52103 1 125 . 1 . 1 26 26 VAL HA H 1 3.842 0.020 . 1 . . . . . 26 VAL HA . 52103 1 126 . 1 . 1 26 26 VAL C C 13 178.086 0.3 . 1 . . . . . 26 VAL C . 52103 1 127 . 1 . 1 26 26 VAL CA C 13 66.112 0.3 . 1 . . . . . 26 VAL CA . 52103 1 128 . 1 . 1 26 26 VAL N N 15 118.810 0.3 . 1 . . . . . 26 VAL N . 52103 1 129 . 1 . 1 27 27 LEU H H 1 7.815 0.020 . 1 . . . . . 27 LEU H . 52103 1 130 . 1 . 1 27 27 LEU HA H 1 3.842 0.020 . 1 . . . . . 27 LEU HA . 52103 1 131 . 1 . 1 27 27 LEU CA C 13 57.992 0.3 . 1 . . . . . 27 LEU CA . 52103 1 132 . 1 . 1 27 27 LEU N N 15 116.773 0.3 . 1 . . . . . 27 LEU N . 52103 1 133 . 1 . 1 28 28 LEU H H 1 7.642 0.020 . 1 . . . . . 28 LEU H . 52103 1 134 . 1 . 1 28 28 LEU HA H 1 4.319 0.020 . 1 . . . . . 28 LEU HA . 52103 1 135 . 1 . 1 28 28 LEU CA C 13 54.645 0.3 . 1 . . . . . 28 LEU CA . 52103 1 136 . 1 . 1 28 28 LEU N N 15 116.830 0.3 . 1 . . . . . 28 LEU N . 52103 1 137 . 1 . 1 29 29 ASP H H 1 7.601 0.020 . 1 . . . . . 29 ASP H . 52103 1 138 . 1 . 1 29 29 ASP HA H 1 4.614 0.020 . 1 . . . . . 29 ASP HA . 52103 1 139 . 1 . 1 29 29 ASP CA C 13 53.891 0.3 . 1 . . . . . 29 ASP CA . 52103 1 140 . 1 . 1 29 29 ASP N N 15 122.304 0.3 . 1 . . . . . 29 ASP N . 52103 1 141 . 1 . 1 30 30 LYS H H 1 9.130 0.020 . 1 . . . . . 30 LYS H . 52103 1 142 . 1 . 1 30 30 LYS HA H 1 4.095 0.020 . 1 . . . . . 30 LYS HA . 52103 1 143 . 1 . 1 30 30 LYS CA C 13 58.725 0.3 . 1 . . . . . 30 LYS CA . 52103 1 144 . 1 . 1 30 30 LYS N N 15 130.166 0.3 . 1 . . . . . 30 LYS N . 52103 1 145 . 1 . 1 31 31 ASN H H 1 8.783 0.020 . 1 . . . . . 31 ASN H . 52103 1 146 . 1 . 1 31 31 ASN HA H 1 4.749 0.020 . 1 . . . . . 31 ASN HA . 52103 1 147 . 1 . 1 31 31 ASN CA C 13 53.014 0.3 . 1 . . . . . 31 ASN CA . 52103 1 148 . 1 . 1 31 31 ASN N N 15 115.500 0.3 . 1 . . . . . 31 ASN N . 52103 1 149 . 1 . 1 32 32 ALA H H 1 7.183 0.020 . 1 . . . . . 32 ALA H . 52103 1 150 . 1 . 1 32 32 ALA HA H 1 4.346 0.020 . 1 . . . . . 32 ALA HA . 52103 1 151 . 1 . 1 32 32 ALA CA C 13 52.203 0.3 . 1 . . . . . 32 ALA CA . 52103 1 152 . 1 . 1 32 32 ALA N N 15 123.527 0.3 . 1 . . . . . 32 ALA N . 52103 1 153 . 1 . 1 33 33 ASP H H 1 8.474 0.020 . 1 . . . . . 33 ASP H . 52103 1 154 . 1 . 1 33 33 ASP HA H 1 4.457 0.020 . 1 . . . . . 33 ASP HA . 52103 1 155 . 1 . 1 33 33 ASP CA C 13 54.252 0.3 . 1 . . . . . 33 ASP CA . 52103 1 156 . 1 . 1 33 33 ASP N N 15 120.635 0.3 . 1 . . . . . 33 ASP N . 52103 1 157 . 1 . 1 34 34 GLN H H 1 8.820 0.020 . 1 . . . . . 34 GLN H . 52103 1 158 . 1 . 1 34 34 GLN HA H 1 3.736 0.020 . 1 . . . . . 34 GLN HA . 52103 1 159 . 1 . 1 34 34 GLN CA C 13 58.998 0.3 . 1 . . . . . 34 GLN CA . 52103 1 160 . 1 . 1 34 34 GLN N N 15 124.454 0.3 . 1 . . . . . 34 GLN N . 52103 1 161 . 1 . 1 35 35 ALA H H 1 8.498 0.020 . 1 . . . . . 35 ALA H . 52103 1 162 . 1 . 1 35 35 ALA HA H 1 4.189 0.020 . 1 . . . . . 35 ALA HA . 52103 1 163 . 1 . 1 35 35 ALA CA C 13 55.498 0.3 . 1 . . . . . 35 ALA CA . 52103 1 164 . 1 . 1 35 35 ALA N N 15 120.883 0.3 . 1 . . . . . 35 ALA N . 52103 1 165 . 1 . 1 36 36 THR H H 1 7.787 0.020 . 1 . . . . . 36 THR H . 52103 1 166 . 1 . 1 36 36 THR HA H 1 3.865 0.020 . 1 . . . . . 36 THR HA . 52103 1 167 . 1 . 1 36 36 THR CA C 13 66.575 0.3 . 1 . . . . . 36 THR CA . 52103 1 168 . 1 . 1 36 36 THR N N 15 116.351 0.3 . 1 . . . . . 36 THR N . 52103 1 169 . 1 . 1 37 37 LYS H H 1 7.813 0.020 . 1 . . . . . 37 LYS H . 52103 1 170 . 1 . 1 37 37 LYS HA H 1 3.736 0.020 . 1 . . . . . 37 LYS HA . 52103 1 171 . 1 . 1 37 37 LYS CA C 13 61.554 0.3 . 1 . . . . . 37 LYS CA . 52103 1 172 . 1 . 1 37 37 LYS N N 15 120.692 0.3 . 1 . . . . . 37 LYS N . 52103 1 173 . 1 . 1 38 38 ASP H H 1 9.013 0.020 . 1 . . . . . 38 ASP H . 52103 1 174 . 1 . 1 38 38 ASP HA H 1 4.361 0.020 . 1 . . . . . 38 ASP HA . 52103 1 175 . 1 . 1 38 38 ASP CA C 13 57.769 0.3 . 1 . . . . . 38 ASP CA . 52103 1 176 . 1 . 1 38 38 ASP N N 15 119.984 0.3 . 1 . . . . . 38 ASP N . 52103 1 177 . 1 . 1 39 39 ASN H H 1 7.993 0.020 . 1 . . . . . 39 ASN H . 52103 1 178 . 1 . 1 39 39 ASN HA H 1 4.508 0.020 . 1 . . . . . 39 ASN HA . 52103 1 179 . 1 . 1 39 39 ASN CA C 13 56.392 0.3 . 1 . . . . . 39 ASN CA . 52103 1 180 . 1 . 1 39 39 ASN N N 15 119.659 0.3 . 1 . . . . . 39 ASN N . 52103 1 181 . 1 . 1 40 40 LEU H H 1 8.056 0.020 . 1 . . . . . 40 LEU H . 52103 1 182 . 1 . 1 40 40 LEU HA H 1 4.046 0.020 . 1 . . . . . 40 LEU HA . 52103 1 183 . 1 . 1 40 40 LEU CA C 13 57.197 0.3 . 1 . . . . . 40 LEU CA . 52103 1 184 . 1 . 1 40 40 LEU N N 15 121.512 0.3 . 1 . . . . . 40 LEU N . 52103 1 185 . 1 . 1 41 41 ARG H H 1 9.024 0.020 . 1 . . . . . 41 ARG H . 52103 1 186 . 1 . 1 41 41 ARG HA H 1 4.164 0.020 . 1 . . . . . 41 ARG HA . 52103 1 187 . 1 . 1 41 41 ARG CA C 13 59.722 0.3 . 1 . . . . . 41 ARG CA . 52103 1 188 . 1 . 1 41 41 ARG N N 15 120.479 0.3 . 1 . . . . . 41 ARG N . 52103 1 189 . 1 . 1 42 42 SER H H 1 8.079 0.020 . 1 . . . . . 42 SER H . 52103 1 190 . 1 . 1 42 42 SER HA H 1 4.297 0.020 . 1 . . . . . 42 SER HA . 52103 1 191 . 1 . 1 42 42 SER CA C 13 61.723 0.3 . 1 . . . . . 42 SER CA . 52103 1 192 . 1 . 1 42 42 SER N N 15 116.872 0.3 . 1 . . . . . 42 SER N . 52103 1 193 . 1 . 1 43 43 TYR H H 1 7.908 0.020 . 1 . . . . . 43 TYR H . 52103 1 194 . 1 . 1 43 43 TYR HA H 1 4.054 0.020 . 1 . . . . . 43 TYR HA . 52103 1 195 . 1 . 1 43 43 TYR CA C 13 61.316 0.3 . 1 . . . . . 43 TYR CA . 52103 1 196 . 1 . 1 43 43 TYR N N 15 123.464 0.3 . 1 . . . . . 43 TYR N . 52103 1 197 . 1 . 1 44 44 PHE H H 1 8.279 0.020 . 1 . . . . . 44 PHE H . 52103 1 198 . 1 . 1 44 44 PHE HA H 1 4.219 0.020 . 1 . . . . . 44 PHE HA . 52103 1 199 . 1 . 1 44 44 PHE CA C 13 62.364 0.3 . 1 . . . . . 44 PHE CA . 52103 1 200 . 1 . 1 44 44 PHE N N 15 116.929 0.3 . 1 . . . . . 44 PHE N . 52103 1 201 . 1 . 1 45 45 ALA H H 1 8.599 0.020 . 1 . . . . . 45 ALA H . 52103 1 202 . 1 . 1 45 45 ALA HA H 1 3.520 0.020 . 1 . . . . . 45 ALA HA . 52103 1 203 . 1 . 1 45 45 ALA CA C 13 55.480 0.3 . 1 . . . . . 45 ALA CA . 52103 1 204 . 1 . 1 45 45 ALA N N 15 126.265 0.3 . 1 . . . . . 45 ALA N . 52103 1 205 . 1 . 1 46 46 ASP H H 1 7.943 0.020 . 1 . . . . . 46 ASP H . 52103 1 206 . 1 . 1 46 46 ASP HA H 1 4.443 0.020 . 1 . . . . . 46 ASP HA . 52103 1 207 . 1 . 1 46 46 ASP CA C 13 56.712 0.3 . 1 . . . . . 46 ASP CA . 52103 1 208 . 1 . 1 46 46 ASP N N 15 120.168 0.3 . 1 . . . . . 46 ASP N . 52103 1 209 . 1 . 1 47 47 LYS H H 1 7.212 0.020 . 1 . . . . . 47 LYS H . 52103 1 210 . 1 . 1 47 47 LYS HA H 1 4.404 0.020 . 1 . . . . . 47 LYS HA . 52103 1 211 . 1 . 1 47 47 LYS CA C 13 55.776 0.3 . 1 . . . . . 47 LYS CA . 52103 1 212 . 1 . 1 47 47 LYS N N 15 116.578 0.3 . 1 . . . . . 47 LYS N . 52103 1 213 . 1 . 1 48 48 GLY H H 1 7.867 0.020 . 1 . . . . . 48 GLY H . 52103 1 214 . 1 . 1 48 48 GLY HA2 H 1 4.159 0.020 . 2 . . . . . 48 GLY HA2 . 52103 1 215 . 1 . 1 48 48 GLY HA3 H 1 3.660 0.020 . 2 . . . . . 48 GLY HA3 . 52103 1 216 . 1 . 1 48 48 GLY CA C 13 45.333 0.3 . 1 . . . . . 48 GLY CA . 52103 1 217 . 1 . 1 48 48 GLY N N 15 106.918 0.3 . 1 . . . . . 48 GLY N . 52103 1 218 . 1 . 1 49 49 LEU H H 1 7.783 0.020 . 1 . . . . . 49 LEU H . 52103 1 219 . 1 . 1 49 49 LEU HA H 1 4.627 0.020 . 1 . . . . . 49 LEU HA . 52103 1 220 . 1 . 1 49 49 LEU CA C 13 52.988 0.3 . 1 . . . . . 49 LEU CA . 52103 1 221 . 1 . 1 49 49 LEU N N 15 121.272 0.3 . 1 . . . . . 49 LEU N . 52103 1 222 . 1 . 1 50 50 HIS H H 1 8.976 0.020 . 1 . . . . . 50 HIS H . 52103 1 223 . 1 . 1 50 50 HIS HA H 1 4.455 0.020 . 1 . . . . . 50 HIS HA . 52103 1 224 . 1 . 1 50 50 HIS CA C 13 58.149 0.3 . 1 . . . . . 50 HIS CA . 52103 1 225 . 1 . 1 50 50 HIS N N 15 121.130 0.3 . 1 . . . . . 50 HIS N . 52103 1 226 . 1 . 1 51 51 SER H H 1 7.731 0.020 . 1 . . . . . 51 SER H . 52103 1 227 . 1 . 1 51 51 SER HA H 1 4.829 0.020 . 1 . . . . . 51 SER HA . 52103 1 228 . 1 . 1 51 51 SER CA C 13 56.408 0.3 . 1 . . . . . 51 SER CA . 52103 1 229 . 1 . 1 51 51 SER N N 15 112.359 0.3 . 1 . . . . . 51 SER N . 52103 1 230 . 1 . 1 52 52 ILE H H 1 8.970 0.020 . 1 . . . . . 52 ILE H . 52103 1 231 . 1 . 1 52 52 ILE HA H 1 3.762 0.020 . 1 . . . . . 52 ILE HA . 52103 1 232 . 1 . 1 52 52 ILE CA C 13 63.611 0.3 . 1 . . . . . 52 ILE CA . 52103 1 233 . 1 . 1 52 52 ILE N N 15 122.531 0.3 . 1 . . . . . 52 ILE N . 52103 1 234 . 1 . 1 53 53 LYS H H 1 8.159 0.020 . 1 . . . . . 53 LYS H . 52103 1 235 . 1 . 1 53 53 LYS HA H 1 3.864 0.020 . 1 . . . . . 53 LYS HA . 52103 1 236 . 1 . 1 53 53 LYS CA C 13 59.557 0.3 . 1 . . . . . 53 LYS CA . 52103 1 237 . 1 . 1 53 53 LYS N N 15 120.053 0.3 . 1 . . . . . 53 LYS N . 52103 1 238 . 1 . 1 54 54 ASP H H 1 7.752 0.020 . 1 . . . . . 54 ASP H . 52103 1 239 . 1 . 1 54 54 ASP HA H 1 4.373 0.020 . 1 . . . . . 54 ASP HA . 52103 1 240 . 1 . 1 54 54 ASP CA C 13 57.208 0.3 . 1 . . . . . 54 ASP CA . 52103 1 241 . 1 . 1 54 54 ASP N N 15 118.669 0.3 . 1 . . . . . 54 ASP N . 52103 1 242 . 1 . 1 55 55 ILE H H 1 7.861 0.020 . 1 . . . . . 55 ILE H . 52103 1 243 . 1 . 1 55 55 ILE HA H 1 3.414 0.020 . 1 . . . . . 55 ILE HA . 52103 1 244 . 1 . 1 55 55 ILE CA C 13 66.025 0.3 . 1 . . . . . 55 ILE CA . 52103 1 245 . 1 . 1 55 55 ILE N N 15 122.233 0.3 . 1 . . . . . 55 ILE N . 52103 1 246 . 1 . 1 56 56 ILE H H 1 8.053 0.020 . 1 . . . . . 56 ILE H . 52103 1 247 . 1 . 1 56 56 ILE HA H 1 3.178 0.020 . 1 . . . . . 56 ILE HA . 52103 1 248 . 1 . 1 56 56 ILE N N 15 118.188 0.3 . 1 . . . . . 56 ILE N . 52103 1 249 . 1 . 1 57 57 ASN H H 1 8.318 0.020 . 1 . . . . . 57 ASN H . 52103 1 250 . 1 . 1 57 57 ASN HA H 1 4.404 0.020 . 1 . . . . . 57 ASN HA . 52103 1 251 . 1 . 1 57 57 ASN CA C 13 55.982 0.3 . 1 . . . . . 57 ASN CA . 52103 1 252 . 1 . 1 57 57 ASN N N 15 116.066 0.3 . 1 . . . . . 57 ASN N . 52103 1 253 . 1 . 1 58 58 LYS H H 1 7.921 0.020 . 1 . . . . . 58 LYS H . 52103 1 254 . 1 . 1 58 58 LYS HA H 1 4.135 0.020 . 1 . . . . . 58 LYS HA . 52103 1 255 . 1 . 1 58 58 LYS CA C 13 57.849 0.3 . 1 . . . . . 58 LYS CA . 52103 1 256 . 1 . 1 58 58 LYS N N 15 122.644 0.3 . 1 . . . . . 58 LYS N . 52103 1 257 . 1 . 1 59 59 ALA H H 1 7.440 0.020 . 1 . . . . . 59 ALA H . 52103 1 258 . 1 . 1 59 59 ALA HA H 1 3.361 0.020 . 1 . . . . . 59 ALA HA . 52103 1 259 . 1 . 1 59 59 ALA CA C 13 55.798 0.3 . 1 . . . . . 59 ALA CA . 52103 1 260 . 1 . 1 59 59 ALA N N 15 121.314 0.3 . 1 . . . . . 59 ALA N . 52103 1 261 . 1 . 1 60 60 LYS H H 1 8.155 0.020 . 1 . . . . . 60 LYS H . 52103 1 262 . 1 . 1 60 60 LYS HA H 1 4.269 0.020 . 1 . . . . . 60 LYS HA . 52103 1 263 . 1 . 1 60 60 LYS CA C 13 59.076 0.3 . 1 . . . . . 60 LYS CA . 52103 1 264 . 1 . 1 60 60 LYS N N 15 117.594 0.3 . 1 . . . . . 60 LYS N . 52103 1 265 . 1 . 1 61 61 GLN H H 1 8.558 0.020 . 1 . . . . . 61 GLN H . 52103 1 266 . 1 . 1 61 61 GLN HA H 1 4.028 0.020 . 1 . . . . . 61 GLN HA . 52103 1 267 . 1 . 1 61 61 GLN C C 13 177.776 0.3 . 1 . . . . . 61 GLN C . 52103 1 268 . 1 . 1 61 61 GLN CA C 13 58.720 0.3 . 1 . . . . . 61 GLN CA . 52103 1 269 . 1 . 1 61 61 GLN N N 15 122.177 0.3 . 1 . . . . . 61 GLN N . 52103 1 270 . 1 . 1 62 62 ASP H H 1 8.090 0.020 . 1 . . . . . 62 ASP H . 52103 1 271 . 1 . 1 62 62 ASP HA H 1 4.828 0.020 . 1 . . . . . 62 ASP HA . 52103 1 272 . 1 . 1 62 62 ASP CA C 13 54.869 0.3 . 1 . . . . . 62 ASP CA . 52103 1 273 . 1 . 1 62 62 ASP N N 15 118.541 0.3 . 1 . . . . . 62 ASP N . 52103 1 274 . 1 . 1 63 63 GLY H H 1 7.718 0.020 . 1 . . . . . 63 GLY H . 52103 1 275 . 1 . 1 63 63 GLY HA2 H 1 4.027 0.020 . 2 . . . . . 63 GLY HA2 . 52103 1 276 . 1 . 1 63 63 GLY HA3 H 1 3.656 0.020 . 2 . . . . . 63 GLY HA3 . 52103 1 277 . 1 . 1 63 63 GLY CA C 13 45.807 0.3 . 1 . . . . . 63 GLY CA . 52103 1 278 . 1 . 1 63 63 GLY N N 15 105.748 0.3 . 1 . . . . . 63 GLY N . 52103 1 279 . 1 . 1 64 64 PHE H H 1 8.135 0.020 . 1 . . . . . 64 PHE H . 52103 1 280 . 1 . 1 64 64 PHE HA H 1 4.505 0.020 . 1 . . . . . 64 PHE HA . 52103 1 281 . 1 . 1 64 64 PHE CA C 13 58.446 0.3 . 1 . . . . . 64 PHE CA . 52103 1 282 . 1 . 1 64 64 PHE N N 15 119.799 0.3 . 1 . . . . . 64 PHE N . 52103 1 283 . 1 . 1 65 65 ASP H H 1 8.850 0.020 . 1 . . . . . 65 ASP H . 52103 1 284 . 1 . 1 65 65 ASP HA H 1 4.678 0.020 . 1 . . . . . 65 ASP HA . 52103 1 285 . 1 . 1 65 65 ASP CA C 13 53.962 0.3 . 1 . . . . . 65 ASP CA . 52103 1 286 . 1 . 1 65 65 ASP N N 15 120.805 0.3 . 1 . . . . . 65 ASP N . 52103 1 287 . 1 . 1 66 66 VAL H H 1 8.545 0.020 . 1 . . . . . 66 VAL H . 52103 1 288 . 1 . 1 66 66 VAL HA H 1 4.674 0.020 . 1 . . . . . 66 VAL HA . 52103 1 289 . 1 . 1 66 66 VAL C C 13 177.225 0.3 . 1 . . . . . 66 VAL C . 52103 1 290 . 1 . 1 66 66 VAL CA C 13 59.723 0.3 . 1 . . . . . 66 VAL CA . 52103 1 291 . 1 . 1 66 66 VAL N N 15 119.096 0.3 . 1 . . . . . 66 VAL N . 52103 1 292 . 1 . 1 67 67 SER H H 1 8.616 0.020 . 1 . . . . . 67 SER H . 52103 1 293 . 1 . 1 67 67 SER HA H 1 4.108 0.020 . 1 . . . . . 67 SER HA . 52103 1 294 . 1 . 1 67 67 SER C C 13 176.893 0.3 . 1 . . . . . 67 SER C . 52103 1 295 . 1 . 1 67 67 SER CA C 13 62.401 0.3 . 1 . . . . . 67 SER CA . 52103 1 296 . 1 . 1 67 67 SER N N 15 121.366 0.3 . 1 . . . . . 67 SER N . 52103 1 297 . 1 . 1 68 68 LYS H H 1 8.244 0.020 . 1 . . . . . 68 LYS H . 52103 1 298 . 1 . 1 68 68 LYS HA H 1 4.057 0.020 . 1 . . . . . 68 LYS HA . 52103 1 299 . 1 . 1 68 68 LYS C C 13 176.645 0.3 . 1 . . . . . 68 LYS C . 52103 1 300 . 1 . 1 68 68 LYS CA C 13 57.840 0.3 . 1 . . . . . 68 LYS CA . 52103 1 301 . 1 . 1 68 68 LYS N N 15 120.182 0.3 . 1 . . . . . 68 LYS N . 52103 1 302 . 1 . 1 69 69 TYR H H 1 7.538 0.020 . 1 . . . . . 69 TYR H . 52103 1 303 . 1 . 1 69 69 TYR HA H 1 4.675 0.020 . 1 . . . . . 69 TYR HA . 52103 1 304 . 1 . 1 69 69 TYR C C 13 176.319 0.3 . 1 . . . . . 69 TYR C . 52103 1 305 . 1 . 1 69 69 TYR CA C 13 56.307 0.3 . 1 . . . . . 69 TYR CA . 52103 1 306 . 1 . 1 69 69 TYR N N 15 117.146 0.3 . 1 . . . . . 69 TYR N . 52103 1 307 . 1 . 1 70 70 GLU H H 1 7.439 0.020 . 1 . . . . . 70 GLU H . 52103 1 308 . 1 . 1 70 70 GLU HA H 1 4.113 0.020 . 1 . . . . . 70 GLU HA . 52103 1 309 . 1 . 1 70 70 GLU C C 13 176.052 0.3 . 1 . . . . . 70 GLU C . 52103 1 310 . 1 . 1 70 70 GLU CA C 13 57.858 0.3 . 1 . . . . . 70 GLU CA . 52103 1 311 . 1 . 1 70 70 GLU N N 15 119.102 0.3 . 1 . . . . . 70 GLU N . 52103 1 312 . 1 . 1 71 71 HIS H H 1 7.431 0.020 . 1 . . . . . 71 HIS H . 52103 1 313 . 1 . 1 71 71 HIS HA H 1 4.680 0.020 . 1 . . . . . 71 HIS HA . 52103 1 314 . 1 . 1 71 71 HIS C C 13 176.053 0.3 . 1 . . . . . 71 HIS C . 52103 1 315 . 1 . 1 71 71 HIS CA C 13 42.505 0.3 . 1 . . . . . 71 HIS CA . 52103 1 316 . 1 . 1 71 71 HIS N N 15 118.042 0.3 . 1 . . . . . 71 HIS N . 52103 1 317 . 1 . 1 72 72 VAL H H 1 7.679 0.020 . 1 . . . . . 72 VAL H . 52103 1 318 . 1 . 1 72 72 VAL HA H 1 3.999 0.020 . 1 . . . . . 72 VAL HA . 52103 1 319 . 1 . 1 72 72 VAL CA C 13 62.844 0.3 . 1 . . . . . 72 VAL CA . 52103 1 320 . 1 . 1 72 72 VAL N N 15 121.639 0.3 . 1 . . . . . 72 VAL N . 52103 1 321 . 1 . 1 73 73 LYS H H 1 7.895 0.020 . 1 . . . . . 73 LYS H . 52103 1 322 . 1 . 1 73 73 LYS HA H 1 4.162 0.020 . 1 . . . . . 73 LYS HA . 52103 1 323 . 1 . 1 73 73 LYS C C 13 181.110 0.3 . 1 . . . . . 73 LYS C . 52103 1 324 . 1 . 1 73 73 LYS CA C 13 57.638 0.3 . 1 . . . . . 73 LYS CA . 52103 1 325 . 1 . 1 73 73 LYS N N 15 130.493 0.3 . 1 . . . . . 73 LYS N . 52103 1 stop_ save_