data_27069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27069 _Entry.Title ; Backbone and side-chain 1H, 15N, and 13C resonance assignments of a novel Staphylococcal inhibitor of Myeloperoxidase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-11 _Entry.Accession_date 2017-04-11 _Entry.Last_release_date 2017-04-11 _Entry.Original_release_date 2017-04-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 Nicoleta Ploscariu . T. . . 27069 2 Alvaro Herrera . I. . . 27069 3 Om Prakash . V. . . 27069 4 Brian Geisbrecht . . . . 27069 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' . 27069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 27069 '15N chemical shifts' 73 27069 '1H chemical shifts' 73 27069 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 . . 2018-02-01 2017-04-11 update BMRB 'update entry citation' 27069 1 . . 2017-09-15 2017-04-11 original author 'original release' 27069 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 27069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28815423 _Citation.Full_citation . _Citation.Title ; Backbone and side-chain (1)H, (15)N, and (13)C resonance assignments of a novel Staphylococcal inhibitor of myeloperoxidase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 11 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 285 _Citation.Page_last 288 _Citation.Year 2017 _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 Nicoleta Ploscariu N. T. . . 27069 1 2 Alvaro Herrera A. I. . . 27069 1 3 Srinivas Jayanthi S. . . . 27069 1 4 Thallapuranam 'Suresh Kumar' T. K. . . 27069 1 5 Brian Geisbrecht B. V. . . 27069 1 6 Om Prakash O. . . . 27069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27069 _Assembly.ID 1 _Assembly.Name SPIN _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SPIN wt' 1 $SPIN_wt A . yes native no no . . . 27069 1 2 'MPO inhibitor' 2 $entity_MPO B . no native no no . . . 27069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SPIN_wt _Entity.Sf_category entity _Entity.Sf_framecode SPIN_wt _Entity.Entry_ID 27069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SPIN_wt _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 ; GSTKVYSQNGLVLHDDANFL EHELSYIDVLLDKNADQATK DNLRSYFADKGLHSIKDIIN KAKQDGFDVSKYEHVK ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27069 1 2 . SER . 27069 1 3 . THR . 27069 1 4 . LYS . 27069 1 5 . VAL . 27069 1 6 . TYR . 27069 1 7 . SER . 27069 1 8 . GLN . 27069 1 9 . ASN . 27069 1 10 . GLY . 27069 1 11 . LEU . 27069 1 12 . VAL . 27069 1 13 . LEU . 27069 1 14 . HIS . 27069 1 15 . ASP . 27069 1 16 . ASP . 27069 1 17 . ALA . 27069 1 18 . ASN . 27069 1 19 . PHE . 27069 1 20 . LEU . 27069 1 21 . GLU . 27069 1 22 . HIS . 27069 1 23 . GLU . 27069 1 24 . LEU . 27069 1 25 . SER . 27069 1 26 . TYR . 27069 1 27 . ILE . 27069 1 28 . ASP . 27069 1 29 . VAL . 27069 1 30 . LEU . 27069 1 31 . LEU . 27069 1 32 . ASP . 27069 1 33 . LYS . 27069 1 34 . ASN . 27069 1 35 . ALA . 27069 1 36 . ASP . 27069 1 37 . GLN . 27069 1 38 . ALA . 27069 1 39 . THR . 27069 1 40 . LYS . 27069 1 41 . ASP . 27069 1 42 . ASN . 27069 1 43 . LEU . 27069 1 44 . ARG . 27069 1 45 . SER . 27069 1 46 . TYR . 27069 1 47 . PHE . 27069 1 48 . ALA . 27069 1 49 . ASP . 27069 1 50 . LYS . 27069 1 51 . GLY . 27069 1 52 . LEU . 27069 1 53 . HIS . 27069 1 54 . SER . 27069 1 55 . ILE . 27069 1 56 . LYS . 27069 1 57 . ASP . 27069 1 58 . ILE . 27069 1 59 . ILE . 27069 1 60 . ASN . 27069 1 61 . LYS . 27069 1 62 . ALA . 27069 1 63 . LYS . 27069 1 64 . GLN . 27069 1 65 . ASP . 27069 1 66 . GLY . 27069 1 67 . PHE . 27069 1 68 . ASP . 27069 1 69 . VAL . 27069 1 70 . SER . 27069 1 71 . LYS . 27069 1 72 . TYR . 27069 1 73 . GLU . 27069 1 74 . HIS . 27069 1 75 . VAL . 27069 1 76 . LYS . 27069 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 . GLY 1 1 27069 1 . SER 2 2 27069 1 . THR 3 3 27069 1 . LYS 4 4 27069 1 . VAL 5 5 27069 1 . TYR 6 6 27069 1 . SER 7 7 27069 1 . GLN 8 8 27069 1 . ASN 9 9 27069 1 . GLY 10 10 27069 1 . LEU 11 11 27069 1 . VAL 12 12 27069 1 . LEU 13 13 27069 1 . HIS 14 14 27069 1 . ASP 15 15 27069 1 . ASP 16 16 27069 1 . ALA 17 17 27069 1 . ASN 18 18 27069 1 . PHE 19 19 27069 1 . LEU 20 20 27069 1 . GLU 21 21 27069 1 . HIS 22 22 27069 1 . GLU 23 23 27069 1 . LEU 24 24 27069 1 . SER 25 25 27069 1 . TYR 26 26 27069 1 . ILE 27 27 27069 1 . ASP 28 28 27069 1 . VAL 29 29 27069 1 . LEU 30 30 27069 1 . LEU 31 31 27069 1 . ASP 32 32 27069 1 . LYS 33 33 27069 1 . ASN 34 34 27069 1 . ALA 35 35 27069 1 . ASP 36 36 27069 1 . GLN 37 37 27069 1 . ALA 38 38 27069 1 . THR 39 39 27069 1 . LYS 40 40 27069 1 . ASP 41 41 27069 1 . ASN 42 42 27069 1 . LEU 43 43 27069 1 . ARG 44 44 27069 1 . SER 45 45 27069 1 . TYR 46 46 27069 1 . PHE 47 47 27069 1 . ALA 48 48 27069 1 . ASP 49 49 27069 1 . LYS 50 50 27069 1 . GLY 51 51 27069 1 . LEU 52 52 27069 1 . HIS 53 53 27069 1 . SER 54 54 27069 1 . ILE 55 55 27069 1 . LYS 56 56 27069 1 . ASP 57 57 27069 1 . ILE 58 58 27069 1 . ILE 59 59 27069 1 . ASN 60 60 27069 1 . LYS 61 61 27069 1 . ALA 62 62 27069 1 . LYS 63 63 27069 1 . GLN 64 64 27069 1 . ASP 65 65 27069 1 . GLY 66 66 27069 1 . PHE 67 67 27069 1 . ASP 68 68 27069 1 . VAL 69 69 27069 1 . SER 70 70 27069 1 . LYS 71 71 27069 1 . TYR 72 72 27069 1 . GLU 73 73 27069 1 . HIS 74 74 27069 1 . VAL 75 75 27069 1 . LYS 76 76 27069 1 stop_ save_ save_entity_MPO _Entity.Sf_category entity _Entity.Sf_framecode entity_MPO _Entity.Entry_ID 27069 _Entity.ID 2 _Entity.BMRB_code MPO _Entity.Name '3[N-MORPHOLINO]PROPANE SULFONIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MPO _Entity.Nonpolymer_comp_label $chem_comp_MPO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 209.263 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '3[N-MORPHOLINO]PROPANE SULFONIC ACID' BMRB 27069 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '3[N-MORPHOLINO]PROPANE SULFONIC ACID' BMRB 27069 2 MPO 'Three letter code' 27069 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MPO $chem_comp_MPO 27069 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27069 _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 $SPIN_wt . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 27069 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27069 _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 $SPIN_wt . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pT7HMT . . . 27069 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MPO _Chem_comp.Entry_ID 27069 _Chem_comp.ID MPO _Chem_comp.Provenance PDB _Chem_comp.Name '3[N-MORPHOLINO]PROPANE SULFONIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MPO _Chem_comp.PDB_code MPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MPO _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O4 S' _Chem_comp.Formula_weight 209.263 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EZ1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1COCCN1CCCS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27069 MPO C1COCCN1CCCS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27069 MPO DVLFYONBTKHTER-UHFFFAOYSA-N InChIKey InChI 1.03 27069 MPO InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) InChI InChI 1.03 27069 MPO O=S(=O)(O)CCCN1CCOCC1 SMILES ACDLabs 10.04 27069 MPO O[S](=O)(=O)CCCN1CCOCC1 SMILES CACTVS 3.341 27069 MPO O[S](=O)(=O)CCCN1CCOCC1 SMILES_CANONICAL CACTVS 3.341 27069 MPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-morpholin-4-ylpropane-1-sulfonic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 27069 MPO '3-morpholin-4-ylpropane-1-sulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27069 MPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 12.796 . 22.682 . 28.775 . 0.155 0.070 3.086 1 . 27069 MPO O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 14.086 . 23.431 . 28.710 . -0.076 1.441 3.379 2 . 27069 MPO O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.691 . 21.694 . 27.659 . 1.458 -0.495 3.101 3 . 27069 MPO O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 12.602 . 27.091 . 23.162 . 0.664 -0.268 -4.639 4 . 27069 MPO N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 11.970 . 26.081 . 25.743 . -0.453 0.325 -2.053 5 . 27069 MPO C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 11.376 . 23.806 . 28.661 . -0.793 -0.473 1.639 6 . 27069 MPO O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 12.751 . 21.968 . 30.088 . -0.534 -0.641 4.241 7 . 27069 MPO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 11.218 . 24.260 . 27.223 . -0.211 0.168 0.378 8 . 27069 MPO C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 12.417 . 25.093 . 26.884 . -1.012 -0.290 -0.842 9 . 27069 MPO C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 11.671 . 25.314 . 24.483 . -1.262 -0.153 -3.182 10 . 27069 MPO C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 11.453 . 26.269 . 23.331 . -0.632 0.309 -4.496 11 . 27069 MPO C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.815 . 27.931 . 24.303 . 1.467 0.229 -3.569 12 . 27069 MPO C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 13.014 . 27.149 . 25.599 . 0.891 -0.236 -2.231 13 . 27069 MPO H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 10.442 . 23.352 . 29.067 . -0.736 -1.558 1.554 14 . 27069 MPO H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 11.455 . 24.662 . 29.370 . -1.834 -0.172 1.753 15 . 27069 MPO HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 11.930 . 21.491 . 30.129 . -0.066 -0.386 5.047 16 . 27069 MPO H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 11.060 . 23.414 . 26.513 . -0.269 1.253 0.462 17 . 27069 MPO H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 10.253 . 24.787 . 27.035 . 0.829 -0.133 0.264 18 . 27069 MPO H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 13.313 . 24.486 . 26.615 . -0.954 -1.375 -0.927 19 . 27069 MPO H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 12.858 . 25.610 . 27.767 . -2.053 0.010 -0.728 20 . 27069 MPO H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 12.461 . 24.560 . 24.256 . -1.303 -1.243 -3.163 21 . 27069 MPO H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 10.811 . 24.615 . 24.614 . -2.272 0.248 -3.101 22 . 27069 MPO H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 10.522 . 26.870 . 23.455 . -1.262 -0.001 -5.330 23 . 27069 MPO H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 11.177 . 25.736 . 22.391 . -0.547 1.396 -4.493 24 . 27069 MPO H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 13.665 . 28.629 . 24.127 . 2.485 -0.145 -3.675 25 . 27069 MPO H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 11.988 . 28.671 . 24.409 . 1.478 1.318 -3.599 26 . 27069 MPO H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 13.040 . 27.822 . 26.487 . 1.536 0.102 -1.420 27 . 27069 MPO H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 14.044 . 26.730 . 25.674 . 0.835 -1.325 -2.219 28 . 27069 MPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB S1 O1 no N 1 . 27069 MPO 2 . DOUB S1 O2 no N 2 . 27069 MPO 3 . SING S1 C1 no N 3 . 27069 MPO 4 . SING S1 O3 no N 4 . 27069 MPO 5 . SING O4 C5 no N 5 . 27069 MPO 6 . SING O4 C6 no N 6 . 27069 MPO 7 . SING N1 C3 no N 7 . 27069 MPO 8 . SING N1 C4 no N 8 . 27069 MPO 9 . SING N1 C7 no N 9 . 27069 MPO 10 . SING C1 C2 no N 10 . 27069 MPO 11 . SING C1 H11 no N 11 . 27069 MPO 12 . SING C1 H12 no N 12 . 27069 MPO 13 . SING O3 HO3 no N 13 . 27069 MPO 14 . SING C2 C3 no N 14 . 27069 MPO 15 . SING C2 H21 no N 15 . 27069 MPO 16 . SING C2 H22 no N 16 . 27069 MPO 17 . SING C3 H31 no N 17 . 27069 MPO 18 . SING C3 H32 no N 18 . 27069 MPO 19 . SING C4 C5 no N 19 . 27069 MPO 20 . SING C4 H41 no N 20 . 27069 MPO 21 . SING C4 H42 no N 21 . 27069 MPO 22 . SING C5 H51 no N 22 . 27069 MPO 23 . SING C5 H52 no N 23 . 27069 MPO 24 . SING C6 C7 no N 24 . 27069 MPO 25 . SING C6 H61 no N 25 . 27069 MPO 26 . SING C6 H62 no N 26 . 27069 MPO 27 . SING C7 H71 no N 27 . 27069 MPO 28 . SING C7 H72 no N 28 . 27069 MPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SPIN wt' '[U-99% 13C; U-99% 15N]' . . 1 $SPIN_wt . . 1 . . mM . . . . 27069 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 27069 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 27069 1 pH 6.5 . pH 27069 1 pressure 1 . atm 27069 1 temperature 273 . K 27069 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27069 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27069 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27069 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27069 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27069 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Uniform NMR System' . 500 . . . 27069 1 2 spectrometer_2 Bruker Avance . 750 . . . 27069 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27069 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27069 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27069 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27069 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27069 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27069 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27069 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.74 internal indirect 0.25144953 . . . . . 27069 1 H 1 water protons . . . . ppm 4.74 internal direct 1.0 . . . . . 27069 1 N 15 water protons . . . . ppm 4.74 internal indirect 0.101329118 . . . . . 27069 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27069 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27069 1 2 '3D HNCO' . . . 27069 1 3 '3D HNCACB' . . . 27069 1 4 '3D CBCA(CO)NH' . . . 27069 1 5 '3D HN(CO)CA' . . . 27069 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 2 2 SER H H 1 8.217 . . . . . . . . 2 S H . 27069 1 2 . 1 1 2 2 SER CA C 13 61.905 . . . . . . . . 2 S CA . 27069 1 3 . 1 1 2 2 SER N N 15 121.748 . . . . . . . . 2 S N . 27069 1 4 . 1 1 3 3 THR H H 1 8.436 . . . . . . . . 3 T H . 27069 1 5 . 1 1 3 3 THR C C 13 174.337 . . . . . . . . 3 T C . 27069 1 6 . 1 1 3 3 THR CA C 13 62.205 . . . . . . . . 3 T CA . 27069 1 7 . 1 1 3 3 THR CB C 13 69.778 . . . . . . . . 3 T CB . 27069 1 8 . 1 1 3 3 THR N N 15 117.475 . . . . . . . . 3 T N . 27069 1 9 . 1 1 4 4 LYS H H 1 8.411 . . . . . . . . 4 K H . 27069 1 10 . 1 1 4 4 LYS C C 13 175.830 . . . . . . . . 4 K C . 27069 1 11 . 1 1 4 4 LYS CA C 13 56.211 . . . . . . . . 4 K CA . 27069 1 12 . 1 1 4 4 LYS CB C 13 33.235 . . . . . . . . 4 K CB . 27069 1 13 . 1 1 4 4 LYS N N 15 124.997 . . . . . . . . 4 K N . 27069 1 14 . 1 1 5 5 VAL H H 1 8.195 . . . . . . . . 5 V H . 27069 1 15 . 1 1 5 5 VAL C C 13 175.536 . . . . . . . . 5 V C . 27069 1 16 . 1 1 5 5 VAL CA C 13 62.064 . . . . . . . . 5 V CA . 27069 1 17 . 1 1 5 5 VAL N N 15 122.328 . . . . . . . . 5 V N . 27069 1 18 . 1 1 6 6 TYR H H 1 8.518 . . . . . . . . 6 Y H . 27069 1 19 . 1 1 6 6 TYR CA C 13 57.709 . . . . . . . . 6 Y CA . 27069 1 20 . 1 1 6 6 TYR CB C 13 39.429 . . . . . . . . 6 Y CB . 27069 1 21 . 1 1 6 6 TYR N N 15 124.709 . . . . . . . . 6 Y N . 27069 1 22 . 1 1 7 7 SER H H 1 8.427 . . . . . . . . 7 S H . 27069 1 23 . 1 1 7 7 SER CA C 13 58.309 . . . . . . . . 7 S CA . 27069 1 24 . 1 1 7 7 SER CB C 13 64.203 . . . . . . . . 7 S CB . 27069 1 25 . 1 1 7 7 SER N N 15 117.479 . . . . . . . . 7 S N . 27069 1 26 . 1 1 8 8 GLN H H 1 8.635 . . . . . . . . 8 Q H . 27069 1 27 . 1 1 8 8 GLN C C 13 176.007 . . . . . . . . 8 Q C . 27069 1 28 . 1 1 8 8 GLN CA C 13 56.710 . . . . . . . . 8 Q CA . 27069 1 29 . 1 1 8 8 GLN CB C 13 29.040 . . . . . . . . 8 Q CB . 27069 1 30 . 1 1 8 8 GLN N N 15 122.506 . . . . . . . . 8 Q N . 27069 1 31 . 1 1 9 9 ASN H H 1 8.431 . . . . . . . . 9 N H . 27069 1 32 . 1 1 9 9 ASN C C 13 175.560 . . . . . . . . 9 N C . 27069 1 33 . 1 1 9 9 ASN CA C 13 53.448 . . . . . . . . 9 N CA . 27069 1 34 . 1 1 9 9 ASN CB C 13 38.419 . . . . . . . . 9 N CB . 27069 1 35 . 1 1 9 9 ASN N N 15 118.588 . . . . . . . . 9 N N . 27069 1 36 . 1 1 10 10 GLY H H 1 8.275 . . . . . . . . 10 G H . 27069 1 37 . 1 1 10 10 GLY C C 13 173.856 . . . . . . . . 10 G C . 27069 1 38 . 1 1 10 10 GLY CA C 13 45.433 . . . . . . . . 10 G CA . 27069 1 39 . 1 1 10 10 GLY N N 15 108.512 . . . . . . . . 10 G N . 27069 1 40 . 1 1 11 11 LEU H H 1 7.908 . . . . . . . . 11 L H . 27069 1 41 . 1 1 11 11 LEU C C 13 176.891 . . . . . . . . 11 L C . 27069 1 42 . 1 1 11 11 LEU CA C 13 54.951 . . . . . . . . 11 L CA . 27069 1 43 . 1 1 11 11 LEU CB C 13 42.527 . . . . . . . . 11 L CB . 27069 1 44 . 1 1 11 11 LEU N N 15 121.572 . . . . . . . . 11 L N . 27069 1 45 . 1 1 12 12 VAL H H 1 8.245 . . . . . . . . 12 V H . 27069 1 46 . 1 1 12 12 VAL C C 13 175.731 . . . . . . . . 12 V C . 27069 1 47 . 1 1 12 12 VAL CA C 13 62.465 . . . . . . . . 12 V CA . 27069 1 48 . 1 1 12 12 VAL CB C 13 32.508 . . . . . . . . 12 V CB . 27069 1 49 . 1 1 12 12 VAL N N 15 122.683 . . . . . . . . 12 V N . 27069 1 50 . 1 1 13 13 LEU H H 1 8.482 . . . . . . . . 13 L H . 27069 1 51 . 1 1 13 13 LEU C C 13 176.761 . . . . . . . . 13 L C . 27069 1 52 . 1 1 13 13 LEU CA C 13 54.713 . . . . . . . . 13 L CA . 27069 1 53 . 1 1 13 13 LEU CB C 13 42.525 . . . . . . . . 13 L CB . 27069 1 54 . 1 1 13 13 LEU N N 15 127.500 . . . . . . . . 13 L N . 27069 1 55 . 1 1 14 14 HIS H H 1 8.398 . . . . . . . . 14 H H . 27069 1 56 . 1 1 14 14 HIS C C 13 174.180 . . . . . . . . 14 H C . 27069 1 57 . 1 1 14 14 HIS CA C 13 55.451 . . . . . . . . 14 H CA . 27069 1 58 . 1 1 14 14 HIS CB C 13 30.004 . . . . . . . . 14 H CB . 27069 1 59 . 1 1 14 14 HIS N N 15 119.445 . . . . . . . . 14 H N . 27069 1 60 . 1 1 15 15 ASP H H 1 8.435 . . . . . . . . 15 D H . 27069 1 61 . 1 1 15 15 ASP C C 13 175.889 . . . . . . . . 15 D C . 27069 1 62 . 1 1 15 15 ASP CA C 13 54.313 . . . . . . . . 15 D CA . 27069 1 63 . 1 1 15 15 ASP CB C 13 41.427 . . . . . . . . 15 D CB . 27069 1 64 . 1 1 15 15 ASP N N 15 122.477 . . . . . . . . 15 D N . 27069 1 65 . 1 1 16 16 ASP H H 1 8.458 . . . . . . . . 16 D H . 27069 1 66 . 1 1 16 16 ASP C C 13 175.919 . . . . . . . . 16 D C . 27069 1 67 . 1 1 16 16 ASP CA C 13 54.612 . . . . . . . . 16 D CA . 27069 1 68 . 1 1 16 16 ASP CB C 13 41.275 . . . . . . . . 16 D CB . 27069 1 69 . 1 1 16 16 ASP N N 15 121.595 . . . . . . . . 16 D N . 27069 1 70 . 1 1 17 17 ALA H H 1 8.310 . . . . . . . . 17 A H . 27069 1 71 . 1 1 17 17 ALA C C 13 177.569 . . . . . . . . 17 A C . 27069 1 72 . 1 1 17 17 ALA CA C 13 52.715 . . . . . . . . 17 A CA . 27069 1 73 . 1 1 17 17 ALA CB C 13 19.450 . . . . . . . . 17 A CB . 27069 1 74 . 1 1 17 17 ALA N N 15 123.458 . . . . . . . . 17 A N . 27069 1 75 . 1 1 18 18 ASN H H 1 8.158 . . . . . . . . 18 N H . 27069 1 76 . 1 1 18 18 ASN CA C 13 53.247 . . . . . . . . 18 N CA . 27069 1 77 . 1 1 18 18 ASN CB C 13 39.521 . . . . . . . . 18 N CB . 27069 1 78 . 1 1 18 18 ASN N N 15 117.740 . . . . . . . . 18 N N . 27069 1 79 . 1 1 21 21 GLU H H 1 8.478 . . . . . . . . 21 E H . 27069 1 80 . 1 1 21 21 GLU CA C 13 55.412 . . . . . . . . 21 E CA . 27069 1 81 . 1 1 21 21 GLU CB C 13 29.739 . . . . . . . . 21 E CB . 27069 1 82 . 1 1 21 21 GLU N N 15 119.711 . . . . . . . . 21 E N . 27069 1 83 . 1 1 22 22 HIS H H 1 8.207 . . . . . . . . 22 H H . 27069 1 84 . 1 1 22 22 HIS CA C 13 58.658 . . . . . . . . 22 H CA . 27069 1 85 . 1 1 22 22 HIS CB C 13 28.701 . . . . . . . . 22 H CB . 27069 1 86 . 1 1 22 22 HIS N N 15 114.722 . . . . . . . . 22 H N . 27069 1 87 . 1 1 23 23 GLU H H 1 7.996 . . . . . . . . 23 E H . 27069 1 88 . 1 1 23 23 GLU C C 13 178.960 . . . . . . . . 23 E C . 27069 1 89 . 1 1 23 23 GLU CB C 13 33.610 . . . . . . . . 23 E CB . 27069 1 90 . 1 1 23 23 GLU N N 15 125.886 . . . . . . . . 23 E N . 27069 1 91 . 1 1 24 24 LEU H H 1 7.433 . . . . . . . . 24 L H . 27069 1 92 . 1 1 24 24 LEU C C 13 179.573 . . . . . . . . 24 L C . 27069 1 93 . 1 1 24 24 LEU CA C 13 58.509 . . . . . . . . 24 L CA . 27069 1 94 . 1 1 24 24 LEU CB C 13 41.227 . . . . . . . . 24 L CB . 27069 1 95 . 1 1 24 24 LEU N N 15 120.659 . . . . . . . . 24 L N . 27069 1 96 . 1 1 25 25 SER H H 1 7.353 . . . . . . . . 25 S H . 27069 1 97 . 1 1 25 25 SER C C 13 176.655 . . . . . . . . 25 S C . 27069 1 98 . 1 1 25 25 SER CA C 13 61.062 . . . . . . . . 25 S CA . 27069 1 99 . 1 1 25 25 SER CB C 13 62.865 . . . . . . . . 25 S CB . 27069 1 100 . 1 1 25 25 SER N N 15 111.713 . . . . . . . . 25 S N . 27069 1 101 . 1 1 26 26 TYR H H 1 7.158 . . . . . . . . 26 Y H . 27069 1 102 . 1 1 26 26 TYR C C 13 178.718 . . . . . . . . 26 Y C . 27069 1 103 . 1 1 26 26 TYR CA C 13 56.453 . . . . . . . . 26 Y CA . 27069 1 104 . 1 1 26 26 TYR CB C 13 36.215 . . . . . . . . 26 Y CB . 27069 1 105 . 1 1 26 26 TYR N N 15 120.008 . . . . . . . . 26 Y N . 27069 1 106 . 1 1 27 27 ILE H H 1 7.670 . . . . . . . . 27 I H . 27069 1 107 . 1 1 27 27 ILE C C 13 177.294 . . . . . . . . 27 I C . 27069 1 108 . 1 1 27 27 ILE CA C 13 66.673 . . . . . . . . 27 I CA . 27069 1 109 . 1 1 27 27 ILE CB C 13 36.720 . . . . . . . . 27 I CB . 27069 1 110 . 1 1 27 27 ILE N N 15 119.505 . . . . . . . . 27 I N . 27069 1 111 . 1 1 28 28 ASP H H 1 7.118 . . . . . . . . 28 D H . 27069 1 112 . 1 1 28 28 ASP C C 13 178.959 . . . . . . . . 28 D C . 27069 1 113 . 1 1 28 28 ASP CA C 13 57.832 . . . . . . . . 28 D CA . 27069 1 114 . 1 1 28 28 ASP CB C 13 40.004 . . . . . . . . 28 D CB . 27069 1 115 . 1 1 28 28 ASP N N 15 115.833 . . . . . . . . 28 D N . 27069 1 116 . 1 1 29 29 VAL H H 1 7.291 . . . . . . . . 29 V H . 27069 1 117 . 1 1 29 29 VAL CA C 13 66.272 . . . . . . . . 29 V CA . 27069 1 118 . 1 1 29 29 VAL CB C 13 31.406 . . . . . . . . 29 V CB . 27069 1 119 . 1 1 29 29 VAL N N 15 119.227 . . . . . . . . 29 V N . 27069 1 120 . 1 1 30 30 LEU H H 1 7.795 . . . . . . . . 30 L H . 27069 1 121 . 1 1 30 30 LEU C C 13 179.249 . . . . . . . . 30 L C . 27069 1 122 . 1 1 30 30 LEU CA C 13 58.056 . . . . . . . . 30 L CA . 27069 1 123 . 1 1 30 30 LEU CB C 13 41.826 . . . . . . . . 30 L CB . 27069 1 124 . 1 1 30 30 LEU N N 15 116.702 . . . . . . . . 30 L N . 27069 1 125 . 1 1 31 31 LEU H H 1 7.614 . . . . . . . . 31 L H . 27069 1 126 . 1 1 31 31 LEU C C 13 176.449 . . . . . . . . 31 L C . 27069 1 127 . 1 1 31 31 LEU CA C 13 54.650 . . . . . . . . 31 L CA . 27069 1 128 . 1 1 31 31 LEU CB C 13 42.227 . . . . . . . . 31 L CB . 27069 1 129 . 1 1 31 31 LEU N N 15 117.065 . . . . . . . . 31 L N . 27069 1 130 . 1 1 32 32 ASP H H 1 7.578 . . . . . . . . 32 D H . 27069 1 131 . 1 1 32 32 ASP C C 13 178.600 . . . . . . . . 32 D C . 27069 1 132 . 1 1 32 32 ASP CA C 13 53.949 . . . . . . . . 32 D CA . 27069 1 133 . 1 1 32 32 ASP CB C 13 40.924 . . . . . . . . 32 D CB . 27069 1 134 . 1 1 32 32 ASP N N 15 122.470 . . . . . . . . 32 D N . 27069 1 135 . 1 1 33 33 LYS H H 1 9.205 . . . . . . . . 33 K H . 27069 1 136 . 1 1 33 33 LYS C C 13 176.987 . . . . . . . . 33 K C . 27069 1 137 . 1 1 33 33 LYS CA C 13 58.808 . . . . . . . . 33 K CA . 27069 1 138 . 1 1 33 33 LYS CB C 13 32.136 . . . . . . . . 33 K CB . 27069 1 139 . 1 1 33 33 LYS N N 15 130.179 . . . . . . . . 33 K N . 27069 1 140 . 1 1 34 34 ASN H H 1 8.740 . . . . . . . . 34 N H . 27069 1 141 . 1 1 34 34 ASN C C 13 175.465 . . . . . . . . 34 N C . 27069 1 142 . 1 1 34 34 ASN CA C 13 53.014 . . . . . . . . 34 N CA . 27069 1 143 . 1 1 34 34 ASN CB C 13 39.529 . . . . . . . . 34 N CB . 27069 1 144 . 1 1 34 34 ASN N N 15 115.526 . . . . . . . . 34 N N . 27069 1 145 . 1 1 35 35 ALA H H 1 7.138 . . . . . . . . 35 A H . 27069 1 146 . 1 1 35 35 ALA CA C 13 52.284 . . . . . . . . 35 A CA . 27069 1 147 . 1 1 35 35 ALA CB C 13 19.584 . . . . . . . . 35 A CB . 27069 1 148 . 1 1 35 35 ALA N N 15 123.690 . . . . . . . . 35 A N . 27069 1 149 . 1 1 36 36 ASP H H 1 8.501 . . . . . . . . 36 D H . 27069 1 150 . 1 1 36 36 ASP C C 13 176.462 . . . . . . . . 36 D C . 27069 1 151 . 1 1 36 36 ASP CA C 13 54.349 . . . . . . . . 36 D CA . 27069 1 152 . 1 1 36 36 ASP CB C 13 42.227 . . . . . . . . 36 D CB . 27069 1 153 . 1 1 36 36 ASP N N 15 120.916 . . . . . . . . 36 D N . 27069 1 154 . 1 1 37 37 GLN H H 1 8.852 . . . . . . . . 37 Q H . 27069 1 155 . 1 1 37 37 GLN CA C 13 59.008 . . . . . . . . 37 Q CA . 27069 1 156 . 1 1 37 37 GLN CB C 13 28.440 . . . . . . . . 37 Q CB . 27069 1 157 . 1 1 37 37 GLN N N 15 124.635 . . . . . . . . 37 Q N . 27069 1 158 . 1 1 38 38 ALA H H 1 8.502 . . . . . . . . 38 A H . 27069 1 159 . 1 1 38 38 ALA CA C 13 55.451 . . . . . . . . 38 A CA . 27069 1 160 . 1 1 38 38 ALA CB C 13 17.580 . . . . . . . . 38 A CB . 27069 1 161 . 1 1 38 38 ALA N N 15 120.976 . . . . . . . . 38 A N . 27069 1 162 . 1 1 39 39 THR H H 1 7.774 . . . . . . . . 39 T H . 27069 1 163 . 1 1 39 39 THR C C 13 176.862 . . . . . . . . 39 T C . 27069 1 164 . 1 1 39 39 THR CA C 13 66.673 . . . . . . . . 39 T CA . 27069 1 165 . 1 1 39 39 THR CB C 13 68.175 . . . . . . . . 39 T CB . 27069 1 166 . 1 1 39 39 THR N N 15 116.601 . . . . . . . . 39 T N . 27069 1 167 . 1 1 40 40 LYS H H 1 7.774 . . . . . . . . 40 K H . 27069 1 168 . 1 1 40 40 LYS C C 13 178.158 . . . . . . . . 40 K C . 27069 1 169 . 1 1 40 40 LYS CA C 13 61.663 . . . . . . . . 40 K CA . 27069 1 170 . 1 1 40 40 LYS CB C 13 32.007 . . . . . . . . 40 K CB . 27069 1 171 . 1 1 40 40 LYS N N 15 120.725 . . . . . . . . 40 K N . 27069 1 172 . 1 1 41 41 ASP H H 1 9.012 . . . . . . . . 41 D H . 27069 1 173 . 1 1 41 41 ASP C C 13 179.514 . . . . . . . . 41 D C . 27069 1 174 . 1 1 41 41 ASP CA C 13 57.709 . . . . . . . . 41 D CA . 27069 1 175 . 1 1 41 41 ASP CB C 13 39.628 . . . . . . . . 41 D CB . 27069 1 176 . 1 1 41 41 ASP N N 15 120.161 . . . . . . . . 41 D N . 27069 1 177 . 1 1 42 42 ASN H H 1 8.007 . . . . . . . . 42 N H . 27069 1 178 . 1 1 42 42 ASN CA C 13 56.554 . . . . . . . . 42 N CA . 27069 1 179 . 1 1 42 42 ASN CB C 13 38.119 . . . . . . . . 42 N CB . 27069 1 180 . 1 1 42 42 ASN N N 15 119.825 . . . . . . . . 42 N N . 27069 1 181 . 1 1 43 43 LEU H H 1 8.021 . . . . . . . . 43 L H . 27069 1 182 . 1 1 43 43 LEU C C 13 179.160 . . . . . . . . 43 L C . 27069 1 183 . 1 1 43 43 LEU CA C 13 57.255 . . . . . . . . 43 L CA . 27069 1 184 . 1 1 43 43 LEU CB C 13 42.327 . . . . . . . . 43 L CB . 27069 1 185 . 1 1 43 43 LEU N N 15 121.600 . . . . . . . . 43 L N . 27069 1 186 . 1 1 44 44 ARG H H 1 8.980 . . . . . . . . 44 R H . 27069 1 187 . 1 1 44 44 ARG C C 13 180.545 . . . . . . . . 44 R C . 27069 1 188 . 1 1 44 44 ARG CA C 13 59.607 . . . . . . . . 44 R CA . 27069 1 189 . 1 1 44 44 ARG CB C 13 28.840 . . . . . . . . 44 R CB . 27069 1 190 . 1 1 44 44 ARG N N 15 120.516 . . . . . . . . 44 R N . 27069 1 191 . 1 1 45 45 SER H H 1 8.046 . . . . . . . . 45 S H . 27069 1 192 . 1 1 45 45 SER C C 13 175.300 . . . . . . . . 45 S C . 27069 1 193 . 1 1 45 45 SER CA C 13 61.864 . . . . . . . . 45 S CA . 27069 1 194 . 1 1 45 45 SER N N 15 117.093 . . . . . . . . 45 S N . 27069 1 195 . 1 1 46 46 TYR H H 1 7.891 . . . . . . . . 46 Y H . 27069 1 196 . 1 1 46 46 TYR C C 13 178.306 . . . . . . . . 46 Y C . 27069 1 197 . 1 1 46 46 TYR CA C 13 61.262 . . . . . . . . 46 Y CA . 27069 1 198 . 1 1 46 46 TYR CB C 13 37.317 . . . . . . . . 46 Y CB . 27069 1 199 . 1 1 46 46 TYR N N 15 123.535 . . . . . . . . 46 Y N . 27069 1 200 . 1 1 47 47 PHE H H 1 8.241 . . . . . . . . 47 F H . 27069 1 201 . 1 1 47 47 PHE C C 13 178.659 . . . . . . . . 47 F C . 27069 1 202 . 1 1 47 47 PHE CA C 13 62.465 . . . . . . . . 47 F CA . 27069 1 203 . 1 1 47 47 PHE CB C 13 38.019 . . . . . . . . 47 F CB . 27069 1 204 . 1 1 47 47 PHE N N 15 116.862 . . . . . . . . 47 F N . 27069 1 205 . 1 1 48 48 ALA H H 1 8.581 . . . . . . . . 48 A H . 27069 1 206 . 1 1 48 48 ALA C C 13 181.783 . . . . . . . . 48 A C . 27069 1 207 . 1 1 48 48 ALA CA C 13 55.612 . . . . . . . . 48 A CA . 27069 1 208 . 1 1 48 48 ALA CB C 13 17.851 . . . . . . . . 48 A CB . 27069 1 209 . 1 1 48 48 ALA N N 15 126.340 . . . . . . . . 48 A N . 27069 1 210 . 1 1 49 49 ASP H H 1 7.985 . . . . . . . . 49 D H . 27069 1 211 . 1 1 49 49 ASP C C 13 177.278 . . . . . . . . 49 D C . 27069 1 212 . 1 1 49 49 ASP CA C 13 56.754 . . . . . . . . 49 D CA . 27069 1 213 . 1 1 49 49 ASP CB C 13 40.022 . . . . . . . . 49 D CB . 27069 1 214 . 1 1 49 49 ASP N N 15 120.269 . . . . . . . . 49 D N . 27069 1 215 . 1 1 50 50 LYS H H 1 7.135 . . . . . . . . 50 K H . 27069 1 216 . 1 1 50 50 LYS C C 13 175.938 . . . . . . . . 50 K C . 27069 1 217 . 1 1 50 50 LYS CA C 13 55.595 . . . . . . . . 50 K CA . 27069 1 218 . 1 1 50 50 LYS CB C 13 32.508 . . . . . . . . 50 K CB . 27069 1 219 . 1 1 50 50 LYS N N 15 116.934 . . . . . . . . 50 K N . 27069 1 220 . 1 1 51 51 GLY H H 1 7.836 . . . . . . . . 51 G H . 27069 1 221 . 1 1 51 51 GLY C C 13 173.355 . . . . . . . . 51 G C . 27069 1 222 . 1 1 51 51 GLY CA C 13 45.232 . . . . . . . . 51 G CA . 27069 1 223 . 1 1 51 51 GLY N N 15 107.128 . . . . . . . . 51 G N . 27069 1 224 . 1 1 52 52 LEU H H 1 7.759 . . . . . . . . 52 L H . 27069 1 225 . 1 1 52 52 LEU C C 13 175.860 . . . . . . . . 52 L C . 27069 1 226 . 1 1 52 52 LEU CA C 13 53.047 . . . . . . . . 52 L CA . 27069 1 227 . 1 1 52 52 LEU CB C 13 42.928 . . . . . . . . 52 L CB . 27069 1 228 . 1 1 52 52 LEU N N 15 121.307 . . . . . . . . 52 L N . 27069 1 229 . 1 1 53 53 HIS H H 1 9.032 . . . . . . . . 53 H H . 27069 1 230 . 1 1 53 53 HIS C C 13 173.827 . . . . . . . . 53 H C . 27069 1 231 . 1 1 53 53 HIS CA C 13 58.209 . . . . . . . . 53 H CA . 27069 1 232 . 1 1 53 53 HIS CB C 13 30.938 . . . . . . . . 53 H CB . 27069 1 233 . 1 1 53 53 HIS N N 15 121.218 . . . . . . . . 53 H N . 27069 1 234 . 1 1 54 54 SER H H 1 7.703 . . . . . . . . 54 S H . 27069 1 235 . 1 1 54 54 SER C C 13 174.180 . . . . . . . . 54 S C . 27069 1 236 . 1 1 54 54 SER CA C 13 56.453 . . . . . . . . 54 S CA . 27069 1 237 . 1 1 54 54 SER CB C 13 66.472 . . . . . . . . 54 S CB . 27069 1 238 . 1 1 54 54 SER N N 15 112.423 . . . . . . . . 54 S N . 27069 1 239 . 1 1 55 55 ILE H H 1 8.994 . . . . . . . . 55 I H . 27069 1 240 . 1 1 55 55 ILE C C 13 176.980 . . . . . . . . 55 I C . 27069 1 241 . 1 1 55 55 ILE CA C 13 63.603 . . . . . . . . 55 I CA . 27069 1 242 . 1 1 55 55 ILE CB C 13 36.931 . . . . . . . . 55 I CB . 27069 1 243 . 1 1 55 55 ILE N N 15 122.183 . . . . . . . . 55 I N . 27069 1 244 . 1 1 56 56 LYS H H 1 8.182 . . . . . . . . 56 K H . 27069 1 245 . 1 1 56 56 LYS C C 13 178.365 . . . . . . . . 56 K C . 27069 1 246 . 1 1 56 56 LYS CA C 13 59.459 . . . . . . . . 56 K CA . 27069 1 247 . 1 1 56 56 LYS CB C 13 31.807 . . . . . . . . 56 K CB . 27069 1 248 . 1 1 56 56 LYS N N 15 120.269 . . . . . . . . 56 K N . 27069 1 249 . 1 1 57 57 ASP H H 1 7.736 . . . . . . . . 57 D H . 27069 1 250 . 1 1 57 57 ASP CA C 13 57.255 . . . . . . . . 57 D CA . 27069 1 251 . 1 1 57 57 ASP CB C 13 40.624 . . . . . . . . 57 D CB . 27069 1 252 . 1 1 57 57 ASP N N 15 118.679 . . . . . . . . 57 D N . 27069 1 253 . 1 1 58 58 ILE H H 1 7.835 . . . . . . . . 58 I H . 27069 1 254 . 1 1 58 58 ILE C C 13 176.331 . . . . . . . . 58 I C . 27069 1 255 . 1 1 58 58 ILE CA C 13 66.072 . . . . . . . . 58 I CA . 27069 1 256 . 1 1 58 58 ILE N N 15 122.641 . . . . . . . . 58 I N . 27069 1 257 . 1 1 59 59 ILE H H 1 8.012 . . . . . . . . 59 I H . 27069 1 258 . 1 1 59 59 ILE CB C 13 41.826 . . . . . . . . 59 I CB . 27069 1 259 . 1 1 59 59 ILE N N 15 118.386 . . . . . . . . 59 I N . 27069 1 260 . 1 1 60 60 ASN H H 1 8.296 . . . . . . . . 60 N H . 27069 1 261 . 1 1 60 60 ASN CA C 13 55.852 . . . . . . . . 60 N CA . 27069 1 262 . 1 1 60 60 ASN N N 15 116.063 . . . . . . . . 60 N N . 27069 1 263 . 1 1 61 61 LYS H H 1 7.821 . . . . . . . . 61 K H . 27069 1 264 . 1 1 61 61 LYS C C 13 177.156 . . . . . . . . 61 K C . 27069 1 265 . 1 1 61 61 LYS CA C 13 57.856 . . . . . . . . 61 K CA . 27069 1 266 . 1 1 61 61 LYS CB C 13 32.107 . . . . . . . . 61 K CB . 27069 1 267 . 1 1 61 61 LYS N N 15 122.846 . . . . . . . . 61 K N . 27069 1 268 . 1 1 62 62 ALA H H 1 7.344 . . . . . . . . 62 A H . 27069 1 269 . 1 1 62 62 ALA C C 13 179.219 . . . . . . . . 62 A C . 27069 1 270 . 1 1 62 62 ALA CA C 13 55.766 . . . . . . . . 62 A CA . 27069 1 271 . 1 1 62 62 ALA CB C 13 15.877 . . . . . . . . 62 A CB . 27069 1 272 . 1 1 62 62 ALA N N 15 121.365 . . . . . . . . 62 A N . 27069 1 273 . 1 1 63 63 LYS H H 1 8.129 . . . . . . . . 63 K H . 27069 1 274 . 1 1 63 63 LYS C C 13 181.694 . . . . . . . . 63 K C . 27069 1 275 . 1 1 63 63 LYS CA C 13 59.058 . . . . . . . . 63 K CA . 27069 1 276 . 1 1 63 63 LYS CB C 13 32.809 . . . . . . . . 63 K CB . 27069 1 277 . 1 1 63 63 LYS N N 15 117.661 . . . . . . . . 63 K N . 27069 1 278 . 1 1 64 64 GLN H H 1 8.549 . . . . . . . . 64 Q H . 27069 1 279 . 1 1 64 64 GLN C C 13 177.746 . . . . . . . . 64 Q C . 27069 1 280 . 1 1 64 64 GLN CA C 13 58.767 . . . . . . . . 64 Q CA . 27069 1 281 . 1 1 64 64 GLN CB C 13 28.312 . . . . . . . . 64 Q CB . 27069 1 282 . 1 1 64 64 GLN N N 15 122.453 . . . . . . . . 64 Q N . 27069 1 283 . 1 1 65 65 ASP H H 1 8.055 . . . . . . . . 65 D H . 27069 1 284 . 1 1 65 65 ASP C C 13 175.925 . . . . . . . . 65 D C . 27069 1 285 . 1 1 65 65 ASP CA C 13 54.951 . . . . . . . . 65 D CA . 27069 1 286 . 1 1 65 65 ASP CB C 13 40.022 . . . . . . . . 65 D CB . 27069 1 287 . 1 1 65 65 ASP N N 15 118.459 . . . . . . . . 65 D N . 27069 1 288 . 1 1 66 66 GLY H H 1 7.653 . . . . . . . . 66 G H . 27069 1 289 . 1 1 66 66 GLY C C 13 174.622 . . . . . . . . 66 G C . 27069 1 290 . 1 1 66 66 GLY CA C 13 45.733 . . . . . . . . 66 G CA . 27069 1 291 . 1 1 66 66 GLY N N 15 105.695 . . . . . . . . 66 G N . 27069 1 292 . 1 1 67 67 PHE H H 1 8.084 . . . . . . . . 67 F H . 27069 1 293 . 1 1 67 67 PHE C C 13 175.126 . . . . . . . . 67 F C . 27069 1 294 . 1 1 67 67 PHE CA C 13 58.557 . . . . . . . . 67 F CA . 27069 1 295 . 1 1 67 67 PHE CB C 13 39.521 . . . . . . . . 67 F CB . 27069 1 296 . 1 1 67 67 PHE N N 15 119.774 . . . . . . . . 67 F N . 27069 1 297 . 1 1 68 68 ASP H H 1 8.897 . . . . . . . . 68 D H . 27069 1 298 . 1 1 68 68 ASP C C 13 177.127 . . . . . . . . 68 D C . 27069 1 299 . 1 1 68 68 ASP CA C 13 54.013 . . . . . . . . 68 D CA . 27069 1 300 . 1 1 68 68 ASP CB C 13 40.428 . . . . . . . . 68 D CB . 27069 1 301 . 1 1 68 68 ASP N N 15 120.896 . . . . . . . . 68 D N . 27069 1 302 . 1 1 69 69 VAL H H 1 8.596 . . . . . . . . 69 V H . 27069 1 303 . 1 1 69 69 VAL C C 13 177.333 . . . . . . . . 69 V C . 27069 1 304 . 1 1 69 69 VAL CA C 13 59.760 . . . . . . . . 69 V CA . 27069 1 305 . 1 1 69 69 VAL CB C 13 31.406 . . . . . . . . 69 V CB . 27069 1 306 . 1 1 69 69 VAL N N 15 119.152 . . . . . . . . 69 V N . 27069 1 307 . 1 1 70 70 SER H H 1 8.622 . . . . . . . . 70 S H . 27069 1 308 . 1 1 70 70 SER C C 13 177.127 . . . . . . . . 70 S C . 27069 1 309 . 1 1 70 70 SER CA C 13 62.404 . . . . . . . . 70 S CA . 27069 1 310 . 1 1 70 70 SER N N 15 121.992 . . . . . . . . 70 S N . 27069 1 311 . 1 1 71 71 LYS H H 1 8.322 . . . . . . . . 71 K H . 27069 1 312 . 1 1 71 71 LYS C C 13 176.744 . . . . . . . . 71 K C . 27069 1 313 . 1 1 71 71 LYS CA C 13 57.956 . . . . . . . . 71 K CA . 27069 1 314 . 1 1 71 71 LYS CB C 13 31.406 . . . . . . . . 71 K CB . 27069 1 315 . 1 1 71 71 LYS N N 15 120.377 . . . . . . . . 71 K N . 27069 1 316 . 1 1 72 72 TYR H H 1 7.487 . . . . . . . . 72 Y H . 27069 1 317 . 1 1 72 72 TYR C C 13 176.497 . . . . . . . . 72 Y C . 27069 1 318 . 1 1 72 72 TYR CA C 13 56.353 . . . . . . . . 72 Y CA . 27069 1 319 . 1 1 72 72 TYR CB C 13 38.520 . . . . . . . . 72 Y CB . 27069 1 320 . 1 1 72 72 TYR N N 15 117.441 . . . . . . . . 72 Y N . 27069 1 321 . 1 1 73 73 GLU H H 1 7.385 . . . . . . . . 73 E H . 27069 1 322 . 1 1 73 73 GLU CA C 13 57.896 . . . . . . . . 73 E CA . 27069 1 323 . 1 1 73 73 GLU CB C 13 30.104 . . . . . . . . 73 E CB . 27069 1 324 . 1 1 73 73 GLU N N 15 119.261 . . . . . . . . 73 E N . 27069 1 325 . 1 1 74 74 HIS H H 1 8.293 . . . . . . . . 74 H H . 27069 1 326 . 1 1 74 74 HIS C C 13 174.976 . . . . . . . . 74 H C . 27069 1 327 . 1 1 74 74 HIS CA C 13 55.852 . . . . . . . . 74 H CA . 27069 1 328 . 1 1 74 74 HIS CB C 13 29.302 . . . . . . . . 74 H CB . 27069 1 329 . 1 1 74 74 HIS N N 15 116.010 . . . . . . . . 74 H N . 27069 1 330 . 1 1 75 75 VAL H H 1 7.666 . . . . . . . . 75 V H . 27069 1 331 . 1 1 75 75 VAL C C 13 175.035 . . . . . . . . 75 V C . 27069 1 332 . 1 1 75 75 VAL CA C 13 63.004 . . . . . . . . 75 V CA . 27069 1 333 . 1 1 75 75 VAL CB C 13 32.036 . . . . . . . . 75 V CB . 27069 1 334 . 1 1 75 75 VAL N N 15 122.042 . . . . . . . . 75 V N . 27069 1 335 . 1 1 76 76 LYS H H 1 7.974 . . . . . . . . 76 K H . 27069 1 336 . 1 1 76 76 LYS CA C 13 57.555 . . . . . . . . 76 K CA . 27069 1 337 . 1 1 76 76 LYS CB C 13 33.711 . . . . . . . . 76 K CB . 27069 1 338 . 1 1 76 76 LYS N N 15 129.395 . . . . . . . . 76 K N . 27069 1 stop_ save_