data_51800 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51800 _Entry.Title ; 1H, 13C and 15N backbone and sidechain assignment of the Burkholderia mallei acyl carrier protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-24 _Entry.Accession_date 2023-01-24 _Entry.Last_release_date 2023-01-24 _Entry.Original_release_date 2023-01-24 _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 1 _Entry.Generated_software_label $software_1 _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 Srdan Matosin . . . 0000-0003-0534-2133 51800 2 Patrick Fischer . . . . 51800 3 Maxim Droemer . . . . 51800 4 Haribabu Arthanari . . . . 51800 5 Rajesh Nagarajan . . . . 51800 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51800 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 316 51800 '15N chemical shifts' 78 51800 '1H chemical shifts' 501 51800 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 . . 2023-12-01 2023-01-24 update BMRB 'update entry citation' 51800 1 . . 2023-06-19 2023-01-24 original author 'original release' 51800 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51800 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37233945 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N backbone and sidechain assignment of the Burkholderia mallei acyl carrier protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 17 _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 167 _Citation.Page_last 171 _Citation.Year 2023 _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 Srdan Matosin S. . . . 51800 1 2 Patrick Fischer P. D. . . 51800 1 3 Maxim Droemer M. A. . . 51800 1 4 Eric Baggs E. . . . 51800 1 5 'Abu Sayeed' Chowdhury A. S. . . 51800 1 6 Isidoro Tavares I. . . . 51800 1 7 Scott Ficarro S. B. . . 51800 1 8 'Lisa Rose' Warner L. R. . . 51800 1 9 Haribabu Arthanari H. . . . 51800 1 10 Rajesh Nagarajan R. . . . 51800 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51800 _Assembly.ID 1 _Assembly.Name holoACPbm _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 ACP 1 $entity_1 . . yes native no no . . . 51800 1 2 phosphopantetheine 2 $entity_PNS . . no native no no . . . 51800 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51800 _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 ; MDNIEQRVKKIVAEQLGVAE AEIKNEASFVNDLGADSLDT VELVMALEDEFGMEIPDEEA EKITTVQQAIDYARANVKA ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Ser 37 attached to phosphopantetheine group' _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 . MET . 51800 1 2 . ASP . 51800 1 3 . ASN . 51800 1 4 . ILE . 51800 1 5 . GLU . 51800 1 6 . GLN . 51800 1 7 . ARG . 51800 1 8 . VAL . 51800 1 9 . LYS . 51800 1 10 . LYS . 51800 1 11 . ILE . 51800 1 12 . VAL . 51800 1 13 . ALA . 51800 1 14 . GLU . 51800 1 15 . GLN . 51800 1 16 . LEU . 51800 1 17 . GLY . 51800 1 18 . VAL . 51800 1 19 . ALA . 51800 1 20 . GLU . 51800 1 21 . ALA . 51800 1 22 . GLU . 51800 1 23 . ILE . 51800 1 24 . LYS . 51800 1 25 . ASN . 51800 1 26 . GLU . 51800 1 27 . ALA . 51800 1 28 . SER . 51800 1 29 . PHE . 51800 1 30 . VAL . 51800 1 31 . ASN . 51800 1 32 . ASP . 51800 1 33 . LEU . 51800 1 34 . GLY . 51800 1 35 . ALA . 51800 1 36 . ASP . 51800 1 37 . SER . 51800 1 38 . LEU . 51800 1 39 . ASP . 51800 1 40 . THR . 51800 1 41 . VAL . 51800 1 42 . GLU . 51800 1 43 . LEU . 51800 1 44 . VAL . 51800 1 45 . MET . 51800 1 46 . ALA . 51800 1 47 . LEU . 51800 1 48 . GLU . 51800 1 49 . ASP . 51800 1 50 . GLU . 51800 1 51 . PHE . 51800 1 52 . GLY . 51800 1 53 . MET . 51800 1 54 . GLU . 51800 1 55 . ILE . 51800 1 56 . PRO . 51800 1 57 . ASP . 51800 1 58 . GLU . 51800 1 59 . GLU . 51800 1 60 . ALA . 51800 1 61 . GLU . 51800 1 62 . LYS . 51800 1 63 . ILE . 51800 1 64 . THR . 51800 1 65 . THR . 51800 1 66 . VAL . 51800 1 67 . GLN . 51800 1 68 . GLN . 51800 1 69 . ALA . 51800 1 70 . ILE . 51800 1 71 . ASP . 51800 1 72 . TYR . 51800 1 73 . ALA . 51800 1 74 . ARG . 51800 1 75 . ALA . 51800 1 76 . ASN . 51800 1 77 . VAL . 51800 1 78 . LYS . 51800 1 79 . ALA . 51800 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51800 1 . ASP 2 2 51800 1 . ASN 3 3 51800 1 . ILE 4 4 51800 1 . GLU 5 5 51800 1 . GLN 6 6 51800 1 . ARG 7 7 51800 1 . VAL 8 8 51800 1 . LYS 9 9 51800 1 . LYS 10 10 51800 1 . ILE 11 11 51800 1 . VAL 12 12 51800 1 . ALA 13 13 51800 1 . GLU 14 14 51800 1 . GLN 15 15 51800 1 . LEU 16 16 51800 1 . GLY 17 17 51800 1 . VAL 18 18 51800 1 . ALA 19 19 51800 1 . GLU 20 20 51800 1 . ALA 21 21 51800 1 . GLU 22 22 51800 1 . ILE 23 23 51800 1 . LYS 24 24 51800 1 . ASN 25 25 51800 1 . GLU 26 26 51800 1 . ALA 27 27 51800 1 . SER 28 28 51800 1 . PHE 29 29 51800 1 . VAL 30 30 51800 1 . ASN 31 31 51800 1 . ASP 32 32 51800 1 . LEU 33 33 51800 1 . GLY 34 34 51800 1 . ALA 35 35 51800 1 . ASP 36 36 51800 1 . SER 37 37 51800 1 . LEU 38 38 51800 1 . ASP 39 39 51800 1 . THR 40 40 51800 1 . VAL 41 41 51800 1 . GLU 42 42 51800 1 . LEU 43 43 51800 1 . VAL 44 44 51800 1 . MET 45 45 51800 1 . ALA 46 46 51800 1 . LEU 47 47 51800 1 . GLU 48 48 51800 1 . ASP 49 49 51800 1 . GLU 50 50 51800 1 . PHE 51 51 51800 1 . GLY 52 52 51800 1 . MET 53 53 51800 1 . GLU 54 54 51800 1 . ILE 55 55 51800 1 . PRO 56 56 51800 1 . ASP 57 57 51800 1 . GLU 58 58 51800 1 . GLU 59 59 51800 1 . ALA 60 60 51800 1 . GLU 61 61 51800 1 . LYS 62 62 51800 1 . ILE 63 63 51800 1 . THR 64 64 51800 1 . THR 65 65 51800 1 . VAL 66 66 51800 1 . GLN 67 67 51800 1 . GLN 68 68 51800 1 . ALA 69 69 51800 1 . ILE 70 70 51800 1 . ASP 71 71 51800 1 . TYR 72 72 51800 1 . ALA 73 73 51800 1 . ARG 74 74 51800 1 . ALA 75 75 51800 1 . ASN 76 76 51800 1 . VAL 77 77 51800 1 . LYS 78 78 51800 1 . ALA 79 79 51800 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 51800 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name entity_PNS _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _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 4'-PHOSPHOPANTETHEINE BMRB 51800 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 51800 2 PNS 'Three letter code' 51800 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 PNS $chem_comp_PNS 51800 2 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 51800 _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 . 13373 organism . 'burkholderia mallei' 'burkholderia mallei' . . Bacteria . burkholderia mallei . . . . . . . . . . . . . 51800 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 51800 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pet28 . . . 51800 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 51800 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _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 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _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 . _Chem_comp.Processing_site EBI _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 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 51800 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51800 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 51800 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 51800 PNS ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; InChI InChI 1.03 51800 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 51800 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 51800 PNS 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 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 51800 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51800 PNS 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 O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 51800 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 N N . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 51800 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 51800 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 51800 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 N N . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 51800 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 N N . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 51800 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 N N . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 51800 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 N N . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 51800 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 N N . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 51800 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 N N . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 51800 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 51800 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 N N . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 51800 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 51800 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 N N . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 51800 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 N N . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 51800 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 N N . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 51800 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 N N . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 51800 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 N N . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 51800 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 N N . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 51800 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 N N . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 51800 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 N N . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 51800 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 N N . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 51800 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 N N . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 51800 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 51800 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 N N . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 51800 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 51800 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 N N . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 51800 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 N N . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 51800 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 N N . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 51800 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 N N . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 51800 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 N N . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 51800 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 N N . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 51800 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 51800 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 51800 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 51800 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 N N . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 51800 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 N N . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 51800 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 N N . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 51800 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 N N . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 51800 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 51800 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 N N . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 51800 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 N N . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 51800 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 N N . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 51800 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 N N . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 51800 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 51800 PNS 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 . SING O23 P24 N N 1 . 51800 PNS 2 . SING O23 HOP1 N N 2 . 51800 PNS 3 . SING P24 O25 N N 3 . 51800 PNS 4 . DOUB P24 O26 N N 4 . 51800 PNS 5 . SING P24 O27 N N 5 . 51800 PNS 6 . SING O25 HOP2 N N 6 . 51800 PNS 7 . SING O27 C28 N N 7 . 51800 PNS 8 . SING C28 C29 N N 8 . 51800 PNS 9 . SING C28 H282 N N 9 . 51800 PNS 10 . SING C28 H281 N N 10 . 51800 PNS 11 . SING C29 C30 N N 11 . 51800 PNS 12 . SING C29 C31 N N 12 . 51800 PNS 13 . SING C29 C32 N N 13 . 51800 PNS 14 . SING C30 H303 N N 14 . 51800 PNS 15 . SING C30 H302 N N 15 . 51800 PNS 16 . SING C30 H301 N N 16 . 51800 PNS 17 . SING C31 H313 N N 17 . 51800 PNS 18 . SING C31 H312 N N 18 . 51800 PNS 19 . SING C31 H311 N N 19 . 51800 PNS 20 . SING C32 O33 N N 20 . 51800 PNS 21 . SING C32 C34 N N 21 . 51800 PNS 22 . SING C32 H32 N N 22 . 51800 PNS 23 . SING O33 H33 N N 23 . 51800 PNS 24 . DOUB C34 O35 N N 24 . 51800 PNS 25 . SING C34 N36 N N 25 . 51800 PNS 26 . SING N36 C37 N N 26 . 51800 PNS 27 . SING N36 H36 N N 27 . 51800 PNS 28 . SING C37 C38 N N 28 . 51800 PNS 29 . SING C37 H372 N N 29 . 51800 PNS 30 . SING C37 H371 N N 30 . 51800 PNS 31 . SING C38 C39 N N 31 . 51800 PNS 32 . SING C38 H382 N N 32 . 51800 PNS 33 . SING C38 H381 N N 33 . 51800 PNS 34 . DOUB C39 O40 N N 34 . 51800 PNS 35 . SING C39 N41 N N 35 . 51800 PNS 36 . SING N41 C42 N N 36 . 51800 PNS 37 . SING N41 H41 N N 37 . 51800 PNS 38 . SING C42 C43 N N 38 . 51800 PNS 39 . SING C42 H422 N N 39 . 51800 PNS 40 . SING C42 H421 N N 40 . 51800 PNS 41 . SING C43 S44 N N 41 . 51800 PNS 42 . SING C43 H431 N N 42 . 51800 PNS 43 . SING C43 H432 N N 43 . 51800 PNS 44 . SING S44 H44 N N 44 . 51800 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51800 _Sample.ID 1 _Sample.Name holoACPbm _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 holoACPbm '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51800 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51800 1 3 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51800 1 4 TCEP-HCl 'natural abundance' . . . . . . 1 . . mM . . . . 51800 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 51800 _Sample_condition_list.ID 1 _Sample_condition_list.Name holoACPbm _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' 25 . mM 51800 1 pH 6.8 . pH 51800 1 pressure 1 . atm 51800 1 temperature 298 . K 51800 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51800 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51800 1 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 51800 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz Bruker AVANCE III NMR spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51800 _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 . . . . . . . . . . . . . . . . . 51800 1 2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 1 3 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 1 4 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 1 5 '3D HCCH-TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 1 6 '3D CCH-TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 1 7 '3D HNCACO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 1 8 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51800 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 51800 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name holo-ACPb _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 2.737 external direct 1 . . . . . 51800 1 H 1 DSS 'methyl protons' . . . . ppm 0.73 external direct 1 . . . . . 51800 1 N 15 DSS nitrogen . . . . ppm 0.581 external direct 1 . . . . . 51800 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 51800 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name holo-ACPb _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' . . . 51800 1 2 '3D HNCA' . . . 51800 1 3 '3D HNCACB' . . . 51800 1 4 '3D HNCO' . . . 51800 1 5 '3D HCCH-TOCSY' . . . 51800 1 6 '3D CCH-TOCSY' . . . 51800 1 7 '3D HNCACO' . . . 51800 1 8 '3D HN(CO)CA' . . . 51800 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51800 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 MET H H 1 8.650 0.000 . 1 . . . . . 1 M HN . 51800 1 2 . 1 . 1 1 1 MET HA H 1 4.946 0.000 . 1 . . . . . 1 M HA . 51800 1 3 . 1 . 1 1 1 MET HB2 H 1 2.549 0.000 . 1 . . . . . 1 M HB2 . 51800 1 4 . 1 . 1 1 1 MET HB3 H 1 2.438 0.000 . 1 . . . . . 1 M HB3 . 51800 1 5 . 1 . 1 1 1 MET HG2 H 1 3.059 0.000 . 1 . . . . . 1 M HG2 . 51800 1 6 . 1 . 1 1 1 MET HG3 H 1 2.926 0.000 . 1 . . . . . 1 M HG3 . 51800 1 7 . 1 . 1 1 1 MET C C 13 175.998 0.000 . 1 . . . . . 1 M C . 51800 1 8 . 1 . 1 1 1 MET CA C 13 55.349 0.000 . 1 . . . . . 1 M CA . 51800 1 9 . 1 . 1 1 1 MET CB C 13 32.345 0.000 . 1 . . . . . 1 M CB . 51800 1 10 . 1 . 1 1 1 MET N N 15 118.365 0.000 . 1 . . . . . 1 M N . 51800 1 11 . 1 . 1 2 2 ASP H H 1 7.966 0.000 . 1 . . . . . 2 D HN . 51800 1 12 . 1 . 1 2 2 ASP HA H 1 5.054 0.000 . 1 . . . . . 2 D HA . 51800 1 13 . 1 . 1 2 2 ASP HB2 H 1 3.262 0.000 . 1 . . . . . 2 D HB2 . 51800 1 14 . 1 . 1 2 2 ASP HB3 H 1 3.192 0.000 . 1 . . . . . 2 D HB3 . 51800 1 15 . 1 . 1 2 2 ASP C C 13 175.896 0.000 . 1 . . . . . 2 D C . 51800 1 16 . 1 . 1 2 2 ASP CA C 13 54.328 0.000 . 1 . . . . . 2 D CA . 51800 1 17 . 1 . 1 2 2 ASP CB C 13 42.003 0.000 . 1 . . . . . 2 D CB . 51800 1 18 . 1 . 1 2 2 ASP N N 15 120.233 0.000 . 1 . . . . . 2 D N . 51800 1 19 . 1 . 1 3 3 ASN H H 1 8.507 0.000 . 1 . . . . . 3 N HN . 51800 1 20 . 1 . 1 3 3 ASN HA H 1 5.239 0.000 . 1 . . . . . 3 N HA . 51800 1 21 . 1 . 1 3 3 ASN HB2 H 1 2.884 0.000 . 1 . . . . . 3 N HB2 . 51800 1 22 . 1 . 1 3 3 ASN HB3 H 1 2.911 0.000 . 1 . . . . . 3 N HB3 . 51800 1 23 . 1 . 1 3 3 ASN C C 13 176.108 0.000 . 1 . . . . . 3 N C . 51800 1 24 . 1 . 1 3 3 ASN CA C 13 53.771 0.000 . 1 . . . . . 3 N CA . 51800 1 25 . 1 . 1 3 3 ASN CB C 13 38.537 0.000 . 1 . . . . . 3 N CB . 51800 1 26 . 1 . 1 3 3 ASN N N 15 118.167 0.000 . 1 . . . . . 3 N N . 51800 1 27 . 1 . 1 4 4 ILE H H 1 8.102 0.000 . 1 . . . . . 4 I HN . 51800 1 28 . 1 . 1 4 4 ILE HA H 1 4.147 0.000 . 1 . . . . . 4 I HA . 51800 1 29 . 1 . 1 4 4 ILE HB H 1 2.393 0.000 . 1 . . . . . 4 I HB . 51800 1 30 . 1 . 1 4 4 ILE HG12 H 1 1.981 0.000 . 1 . . . . . 4 I HG12 . 51800 1 31 . 1 . 1 4 4 ILE HG13 H 1 1.868 0.000 . 1 . . . . . 4 I HG13 . 51800 1 32 . 1 . 1 4 4 ILE HG21 H 1 1.243 0.000 . 1 . . . . . 4 I QG2 . 51800 1 33 . 1 . 1 4 4 ILE HG22 H 1 1.243 0.000 . 1 . . . . . 4 I QG2 . 51800 1 34 . 1 . 1 4 4 ILE HG23 H 1 1.243 0.000 . 1 . . . . . 4 I QG2 . 51800 1 35 . 1 . 1 4 4 ILE HD11 H 1 1.208 0.000 . 1 . . . . . 4 I QD1 . 51800 1 36 . 1 . 1 4 4 ILE HD12 H 1 1.208 0.000 . 1 . . . . . 4 I QD1 . 51800 1 37 . 1 . 1 4 4 ILE HD13 H 1 1.208 0.000 . 1 . . . . . 4 I QD1 . 51800 1 38 . 1 . 1 4 4 ILE C C 13 177.479 0.000 . 1 . . . . . 4 I C . 51800 1 39 . 1 . 1 4 4 ILE CA C 13 65.485 0.000 . 1 . . . . . 4 I CA . 51800 1 40 . 1 . 1 4 4 ILE CB C 13 36.604 0.000 . 1 . . . . . 4 I CB . 51800 1 41 . 1 . 1 4 4 ILE CG1 C 13 29.143 0.000 . 1 . . . . . 4 I CG1 . 51800 1 42 . 1 . 1 4 4 ILE CG2 C 13 18.772 0.000 . 1 . . . . . 4 I CG2 . 51800 1 43 . 1 . 1 4 4 ILE N N 15 119.110 0.000 . 1 . . . . . 4 I N . 51800 1 44 . 1 . 1 5 5 GLU H H 1 8.513 0.000 . 1 . . . . . 5 E HN . 51800 1 45 . 1 . 1 5 5 GLU HA H 1 4.167 0.000 . 1 . . . . . 5 E HA . 51800 1 46 . 1 . 1 5 5 GLU HB2 H 1 2.590 0.000 . 1 . . . . . 5 E HB2 . 51800 1 47 . 1 . 1 5 5 GLU HB3 H 1 2.550 0.000 . 1 . . . . . 5 E HB3 . 51800 1 48 . 1 . 1 5 5 GLU HG2 H 1 2.676 0.000 . 1 . . . . . 5 E HG2 . 51800 1 49 . 1 . 1 5 5 GLU HG3 H 1 2.650 0.000 . 1 . . . . . 5 E HG3 . 51800 1 50 . 1 . 1 5 5 GLU CA C 13 60.736 0.000 . 1 . . . . . 5 E CA . 51800 1 51 . 1 . 1 5 5 GLU CB C 13 29.078 0.000 . 1 . . . . . 5 E CB . 51800 1 52 . 1 . 1 5 5 GLU CG C 13 36.555 0.000 . 1 . . . . . 5 E CG . 51800 1 53 . 1 . 1 5 5 GLU N N 15 119.061 0.000 . 1 . . . . . 5 E N . 51800 1 54 . 1 . 1 6 6 GLN H H 1 8.249 0.000 . 1 . . . . . 6 Q HN . 51800 1 55 . 1 . 1 6 6 GLN HA H 1 4.359 0.000 . 1 . . . . . 6 Q HA . 51800 1 56 . 1 . 1 6 6 GLN HB2 H 1 2.503 0.000 . 1 . . . . . 6 Q HB2 . 51800 1 57 . 1 . 1 6 6 GLN HB3 H 1 2.537 0.000 . 1 . . . . . 6 Q HB3 . 51800 1 58 . 1 . 1 6 6 GLN C C 13 178.884 0.000 . 1 . . . . . 6 Q C . 51800 1 59 . 1 . 1 6 6 GLN CA C 13 59.375 0.000 . 1 . . . . . 6 Q CA . 51800 1 60 . 1 . 1 6 6 GLN CB C 13 28.204 0.000 . 1 . . . . . 6 Q CB . 51800 1 61 . 1 . 1 6 6 GLN CG C 13 34.219 0.000 . 1 . . . . . 6 Q CG . 51800 1 62 . 1 . 1 6 6 GLN N N 15 117.617 0.000 . 1 . . . . . 6 Q N . 51800 1 63 . 1 . 1 7 7 ARG H H 1 8.106 0.000 . 1 . . . . . 7 R HN . 51800 1 64 . 1 . 1 7 7 ARG HA H 1 4.382 0.000 . 1 . . . . . 7 R HA . 51800 1 65 . 1 . 1 7 7 ARG HB2 H 1 2.350 0.000 . 1 . . . . . 7 R HB2 . 51800 1 66 . 1 . 1 7 7 ARG HB3 H 1 2.379 0.000 . 1 . . . . . 7 R HB3 . 51800 1 67 . 1 . 1 7 7 ARG HG2 H 1 2.124 0.000 . 1 . . . . . 7 R HG2 . 51800 1 68 . 1 . 1 7 7 ARG HG3 H 1 2.105 0.000 . 1 . . . . . 7 R HG3 . 51800 1 69 . 1 . 1 7 7 ARG HD2 H 1 3.714 0.000 . 1 . . . . . 7 R HD2 . 51800 1 70 . 1 . 1 7 7 ARG HD3 H 1 3.734 0.000 . 1 . . . . . 7 R HD3 . 51800 1 71 . 1 . 1 7 7 ARG C C 13 179.262 0.000 . 1 . . . . . 7 R C . 51800 1 72 . 1 . 1 7 7 ARG CA C 13 59.792 0.000 . 1 . . . . . 7 R CA . 51800 1 73 . 1 . 1 7 7 ARG CB C 13 32.822 0.000 . 1 . . . . . 7 R CB . 51800 1 74 . 1 . 1 7 7 ARG CG C 13 27.158 0.000 . 1 . . . . . 7 R CG . 51800 1 75 . 1 . 1 7 7 ARG CD C 13 45.073 0.000 . 1 . . . . . 7 R CD . 51800 1 76 . 1 . 1 7 7 ARG N N 15 119.129 0.000 . 1 . . . . . 7 R N . 51800 1 77 . 1 . 1 8 8 VAL H H 1 8.620 0.000 . 1 . . . . . 8 V HN . 51800 1 78 . 1 . 1 8 8 VAL HA H 1 4.051 0.000 . 1 . . . . . 8 V HA . 51800 1 79 . 1 . 1 8 8 VAL HB H 1 2.586 0.000 . 1 . . . . . 8 V HB . 51800 1 80 . 1 . 1 8 8 VAL HG11 H 1 1.480 0.000 . 1 . . . . . 8 V QG1 . 51800 1 81 . 1 . 1 8 8 VAL HG12 H 1 1.480 0.000 . 1 . . . . . 8 V QG1 . 51800 1 82 . 1 . 1 8 8 VAL HG13 H 1 1.480 0.000 . 1 . . . . . 8 V QG1 . 51800 1 83 . 1 . 1 8 8 VAL HG21 H 1 1.325 0.000 . 1 . . . . . 8 V QG2 . 51800 1 84 . 1 . 1 8 8 VAL HG22 H 1 1.325 0.000 . 1 . . . . . 8 V QG2 . 51800 1 85 . 1 . 1 8 8 VAL HG23 H 1 1.325 0.000 . 1 . . . . . 8 V QG2 . 51800 1 86 . 1 . 1 8 8 VAL C C 13 177.736 0.000 . 1 . . . . . 8 V C . 51800 1 87 . 1 . 1 8 8 VAL CA C 13 67.624 0.000 . 1 . . . . . 8 V CA . 51800 1 88 . 1 . 1 8 8 VAL CB C 13 31.536 0.000 . 1 . . . . . 8 V CB . 51800 1 89 . 1 . 1 8 8 VAL CG1 C 13 24.016 0.000 . 1 . . . . . 8 V CG1 . 51800 1 90 . 1 . 1 8 8 VAL CG2 C 13 21.964 0.000 . 1 . . . . . 8 V CG2 . 51800 1 91 . 1 . 1 8 8 VAL N N 15 118.254 0.000 . 1 . . . . . 8 V N . 51800 1 92 . 1 . 1 9 9 LYS H H 1 8.386 0.000 . 1 . . . . . 9 K HN . 51800 1 93 . 1 . 1 9 9 LYS HA H 1 4.094 0.000 . 1 . . . . . 9 K HA . 51800 1 94 . 1 . 1 9 9 LYS HB2 H 1 2.167 0.000 . 1 . . . . . 9 K HB2 . 51800 1 95 . 1 . 1 9 9 LYS HB3 H 1 2.154 0.000 . 1 . . . . . 9 K HB3 . 51800 1 96 . 1 . 1 9 9 LYS HG2 H 1 1.383 0.000 . 1 . . . . . 9 K HG2 . 51800 1 97 . 1 . 1 9 9 LYS HG3 H 1 1.403 0.000 . 1 . . . . . 9 K HG3 . 51800 1 98 . 1 . 1 9 9 LYS HD2 H 1 2.069 0.000 . 1 . . . . . 9 K HD2 . 51800 1 99 . 1 . 1 9 9 LYS HD3 H 1 2.090 0.000 . 1 . . . . . 9 K HD3 . 51800 1 100 . 1 . 1 9 9 LYS HE2 H 1 2.456 0.000 . 1 . . . . . 9 K HE2 . 51800 1 101 . 1 . 1 9 9 LYS HE3 H 1 2.474 0.000 . 1 . . . . . 9 K HE3 . 51800 1 102 . 1 . 1 9 9 LYS C C 13 177.475 0.000 . 1 . . . . . 9 K C . 51800 1 103 . 1 . 1 9 9 LYS CA C 13 62.173 0.000 . 1 . . . . . 9 K CA . 51800 1 104 . 1 . 1 9 9 LYS CB C 13 32.247 0.000 . 1 . . . . . 9 K CB . 51800 1 105 . 1 . 1 9 9 LYS CD C 13 29.392 0.000 . 1 . . . . . 9 K CD . 51800 1 106 . 1 . 1 9 9 LYS CE C 13 43.023 0.000 . 1 . . . . . 9 K CE . 51800 1 107 . 1 . 1 9 9 LYS N N 15 117.761 0.000 . 1 . . . . . 9 K N . 51800 1 108 . 1 . 1 10 10 LYS H H 1 8.110 0.000 . 1 . . . . . 10 K HN . 51800 1 109 . 1 . 1 10 10 LYS HA H 1 4.391 0.000 . 1 . . . . . 10 K HA . 51800 1 110 . 1 . 1 10 10 LYS HB2 H 1 2.332 0.000 . 1 . . . . . 10 K HB2 . 51800 1 111 . 1 . 1 10 10 LYS HB3 H 1 2.315 0.000 . 1 . . . . . 10 K HB3 . 51800 1 112 . 1 . 1 10 10 LYS HG2 H 1 1.737 0.000 . 1 . . . . . 10 K HG2 . 51800 1 113 . 1 . 1 10 10 LYS HG3 H 1 1.716 0.000 . 1 . . . . . 10 K HG3 . 51800 1 114 . 1 . 1 10 10 LYS HD2 H 1 1.896 0.000 . 1 . . . . . 10 K HD2 . 51800 1 115 . 1 . 1 10 10 LYS HD3 H 1 2.080 0.000 . 1 . . . . . 10 K HD3 . 51800 1 116 . 1 . 1 10 10 LYS HE2 H 1 3.340 0.000 . 1 . . . . . 10 K HE2 . 51800 1 117 . 1 . 1 10 10 LYS HE3 H 1 3.319 0.000 . 1 . . . . . 10 K HE3 . 51800 1 118 . 1 . 1 10 10 LYS C C 13 178.549 0.000 . 1 . . . . . 10 K C . 51800 1 119 . 1 . 1 10 10 LYS CA C 13 59.922 0.000 . 1 . . . . . 10 K CA . 51800 1 120 . 1 . 1 10 10 LYS CB C 13 32.312 0.000 . 1 . . . . . 10 K CB . 51800 1 121 . 1 . 1 10 10 LYS CG C 13 24.757 0.000 . 1 . . . . . 10 K CG . 51800 1 122 . 1 . 1 10 10 LYS CD C 13 29.316 0.000 . 1 . . . . . 10 K CD . 51800 1 123 . 1 . 1 10 10 LYS CE C 13 42.102 0.000 . 1 . . . . . 10 K CE . 51800 1 124 . 1 . 1 10 10 LYS N N 15 119.420 0.000 . 1 . . . . . 10 K N . 51800 1 125 . 1 . 1 11 11 ILE H H 1 7.304 0.000 . 1 . . . . . 11 I HN . 51800 1 126 . 1 . 1 11 11 ILE HA H 1 4.244 0.000 . 1 . . . . . 11 I HA . 51800 1 127 . 1 . 1 11 11 ILE HB H 1 2.566 0.000 . 1 . . . . . 11 I HB . 51800 1 128 . 1 . 1 11 11 ILE HG12 H 1 2.020 0.000 . 1 . . . . . 11 I HG12 . 51800 1 129 . 1 . 1 11 11 ILE HG13 H 1 1.862 0.000 . 1 . . . . . 11 I HG13 . 51800 1 130 . 1 . 1 11 11 ILE HG21 H 1 1.255 0.000 . 1 . . . . . 11 I QG2 . 51800 1 131 . 1 . 1 11 11 ILE HG22 H 1 1.255 0.000 . 1 . . . . . 11 I QG2 . 51800 1 132 . 1 . 1 11 11 ILE HG23 H 1 1.255 0.000 . 1 . . . . . 11 I QG2 . 51800 1 133 . 1 . 1 11 11 ILE HD11 H 1 1.137 0.000 . 1 . . . . . 11 I QD1 . 51800 1 134 . 1 . 1 11 11 ILE HD12 H 1 1.137 0.000 . 1 . . . . . 11 I QD1 . 51800 1 135 . 1 . 1 11 11 ILE HD13 H 1 1.137 0.000 . 1 . . . . . 11 I QD1 . 51800 1 136 . 1 . 1 11 11 ILE C C 13 178.489 0.000 . 1 . . . . . 11 I C . 51800 1 137 . 1 . 1 11 11 ILE CA C 13 63.775 0.000 . 1 . . . . . 11 I CA . 51800 1 138 . 1 . 1 11 11 ILE CB C 13 37.635 0.000 . 1 . . . . . 11 I CB . 51800 1 139 . 1 . 1 11 11 ILE CG1 C 13 29.114 0.000 . 1 . . . . . 11 I CG1 . 51800 1 140 . 1 . 1 11 11 ILE CG2 C 13 18.199 0.000 . 1 . . . . . 11 I CG2 . 51800 1 141 . 1 . 1 11 11 ILE CD1 C 13 12.861 0.000 . 1 . . . . . 11 I CD1 . 51800 1 142 . 1 . 1 11 11 ILE N N 15 119.233 0.000 . 1 . . . . . 11 I N . 51800 1 143 . 1 . 1 12 12 VAL H H 1 8.361 0.000 . 1 . . . . . 12 V HN . 51800 1 144 . 1 . 1 12 12 VAL HA H 1 3.724 0.000 . 1 . . . . . 12 V HA . 51800 1 145 . 1 . 1 12 12 VAL HB H 1 2.581 0.000 . 1 . . . . . 12 V HB . 51800 1 146 . 1 . 1 12 12 VAL HG11 H 1 1.533 0.000 . 1 . . . . . 12 V QG1 . 51800 1 147 . 1 . 1 12 12 VAL HG12 H 1 1.533 0.000 . 1 . . . . . 12 V QG1 . 51800 1 148 . 1 . 1 12 12 VAL HG13 H 1 1.533 0.000 . 1 . . . . . 12 V QG1 . 51800 1 149 . 1 . 1 12 12 VAL HG21 H 1 1.344 0.000 . 1 . . . . . 12 V QG2 . 51800 1 150 . 1 . 1 12 12 VAL HG22 H 1 1.344 0.000 . 1 . . . . . 12 V QG2 . 51800 1 151 . 1 . 1 12 12 VAL HG23 H 1 1.344 0.000 . 1 . . . . . 12 V QG2 . 51800 1 152 . 1 . 1 12 12 VAL C C 13 176.844 0.000 . 1 . . . . . 12 V C . 51800 1 153 . 1 . 1 12 12 VAL CA C 13 66.994 0.000 . 1 . . . . . 12 V CA . 51800 1 154 . 1 . 1 12 12 VAL CB C 13 31.774 0.000 . 1 . . . . . 12 V CB . 51800 1 155 . 1 . 1 12 12 VAL CG1 C 13 23.239 0.000 . 1 . . . . . 12 V CG1 . 51800 1 156 . 1 . 1 12 12 VAL CG2 C 13 22.987 0.000 . 1 . . . . . 12 V CG2 . 51800 1 157 . 1 . 1 12 12 VAL N N 15 120.225 0.000 . 1 . . . . . 12 V N . 51800 1 158 . 1 . 1 13 13 ALA H H 1 8.523 0.000 . 1 . . . . . 13 A HN . 51800 1 159 . 1 . 1 13 13 ALA HB1 H 1 1.981 0.000 . 1 . . . . . 13 A HB# . 51800 1 160 . 1 . 1 13 13 ALA HB2 H 1 1.981 0.000 . 1 . . . . . 13 A HB# . 51800 1 161 . 1 . 1 13 13 ALA HB3 H 1 1.981 0.000 . 1 . . . . . 13 A HB# . 51800 1 162 . 1 . 1 13 13 ALA C C 13 180.708 0.000 . 1 . . . . . 13 A C . 51800 1 163 . 1 . 1 13 13 ALA CA C 13 55.819 0.000 . 1 . . . . . 13 A CA . 51800 1 164 . 1 . 1 13 13 ALA CB C 13 19.145 0.000 . 1 . . . . . 13 A CB . 51800 1 165 . 1 . 1 13 13 ALA N N 15 121.737 0.000 . 1 . . . . . 13 A N . 51800 1 166 . 1 . 1 14 14 GLU H H 1 8.031 0.000 . 1 . . . . . 14 E HN . 51800 1 167 . 1 . 1 14 14 GLU HA H 1 4.429 0.000 . 1 . . . . . 14 E HA . 51800 1 168 . 1 . 1 14 14 GLU HB2 H 1 2.704 0.000 . 1 . . . . . 14 E HB2 . 51800 1 169 . 1 . 1 14 14 GLU HB3 H 1 2.671 0.000 . 1 . . . . . 14 E HB3 . 51800 1 170 . 1 . 1 14 14 GLU HG2 H 1 2.893 0.000 . 1 . . . . . 14 E HG2 . 51800 1 171 . 1 . 1 14 14 GLU HG3 H 1 2.859 0.000 . 1 . . . . . 14 E HG3 . 51800 1 172 . 1 . 1 14 14 GLU C C 13 179.282 0.000 . 1 . . . . . 14 E C . 51800 1 173 . 1 . 1 14 14 GLU CA C 13 58.801 0.000 . 1 . . . . . 14 E CA . 51800 1 174 . 1 . 1 14 14 GLU CB C 13 29.650 0.000 . 1 . . . . . 14 E CB . 51800 1 175 . 1 . 1 14 14 GLU CG C 13 36.389 0.000 . 1 . . . . . 14 E CG . 51800 1 176 . 1 . 1 14 14 GLU N N 15 116.663 0.000 . 1 . . . . . 14 E N . 51800 1 177 . 1 . 1 15 15 GLN H H 1 8.243 0.000 . 1 . . . . . 15 Q HN . 51800 1 178 . 1 . 1 15 15 GLN HA H 1 4.384 0.000 . 1 . . . . . 15 Q HA . 51800 1 179 . 1 . 1 15 15 GLN HB2 H 1 2.472 0.000 . 1 . . . . . 15 Q HB2 . 51800 1 180 . 1 . 1 15 15 GLN HB3 H 1 2.433 0.000 . 1 . . . . . 15 Q HB3 . 51800 1 181 . 1 . 1 15 15 GLN HG2 H 1 2.775 0.000 . 1 . . . . . 15 Q HG2 . 51800 1 182 . 1 . 1 15 15 GLN HG3 H 1 2.747 0.000 . 1 . . . . . 15 Q HG3 . 51800 1 183 . 1 . 1 15 15 GLN C C 13 177.608 0.000 . 1 . . . . . 15 Q C . 51800 1 184 . 1 . 1 15 15 GLN CA C 13 57.646 0.000 . 1 . . . . . 15 Q CA . 51800 1 185 . 1 . 1 15 15 GLN CB C 13 28.647 0.000 . 1 . . . . . 15 Q CB . 51800 1 186 . 1 . 1 15 15 GLN CG C 13 33.629 0.000 . 1 . . . . . 15 Q CG . 51800 1 187 . 1 . 1 15 15 GLN N N 15 117.103 0.000 . 1 . . . . . 15 Q N . 51800 1 188 . 1 . 1 16 16 LEU H H 1 8.251 0.000 . 1 . . . . . 16 L HN . 51800 1 189 . 1 . 1 16 16 LEU HA H 1 4.937 0.000 . 1 . . . . . 16 L HA . 51800 1 190 . 1 . 1 16 16 LEU HB2 H 1 2.187 0.000 . 1 . . . . . 16 L HB2 . 51800 1 191 . 1 . 1 16 16 LEU HB3 H 1 2.140 0.000 . 1 . . . . . 16 L HB3 . 51800 1 192 . 1 . 1 16 16 LEU HG H 1 1.333 0.000 . 1 . . . . . 16 L HG . 51800 1 193 . 1 . 1 16 16 LEU HD11 H 1 1.181 0.000 . 1 . . . . . 16 L QD1 . 51800 1 194 . 1 . 1 16 16 LEU HD12 H 1 1.181 0.000 . 1 . . . . . 16 L QD1 . 51800 1 195 . 1 . 1 16 16 LEU HD13 H 1 1.181 0.000 . 1 . . . . . 16 L QD1 . 51800 1 196 . 1 . 1 16 16 LEU HD21 H 1 1.158 0.000 . 1 . . . . . 16 L QD2 . 51800 1 197 . 1 . 1 16 16 LEU HD22 H 1 1.158 0.000 . 1 . . . . . 16 L QD2 . 51800 1 198 . 1 . 1 16 16 LEU HD23 H 1 1.158 0.000 . 1 . . . . . 16 L QD2 . 51800 1 199 . 1 . 1 16 16 LEU C C 13 177.711 0.000 . 1 . . . . . 16 L C . 51800 1 200 . 1 . 1 16 16 LEU CA C 13 54.345 0.000 . 1 . . . . . 16 L CA . 51800 1 201 . 1 . 1 16 16 LEU CB C 13 41.385 0.000 . 1 . . . . . 16 L CB . 51800 1 202 . 1 . 1 16 16 LEU CG C 13 27.377 0.000 . 1 . . . . . 16 L CG . 51800 1 203 . 1 . 1 16 16 LEU CD1 C 13 22.352 0.000 . 1 . . . . . 16 L CD1 . 51800 1 204 . 1 . 1 16 16 LEU CD2 C 13 22.451 0.000 . 1 . . . . . 16 L CD2 . 51800 1 205 . 1 . 1 16 16 LEU N N 15 113.396 0.000 . 1 . . . . . 16 L N . 51800 1 206 . 1 . 1 17 17 GLY H H 1 7.917 0.000 . 1 . . . . . 17 G HN . 51800 1 207 . 1 . 1 17 17 GLY HA2 H 1 4.349 0.000 . 1 . . . . . 17 G HA1 . 51800 1 208 . 1 . 1 17 17 GLY HA3 H 1 4.314 0.000 . 1 . . . . . 17 G HA2 . 51800 1 209 . 1 . 1 17 17 GLY C C 13 174.338 0.000 . 1 . . . . . 17 G C . 51800 1 210 . 1 . 1 17 17 GLY CA C 13 47.181 0.000 . 1 . . . . . 17 G CA . 51800 1 211 . 1 . 1 17 17 GLY N N 15 110.139 0.000 . 1 . . . . . 17 G N . 51800 1 212 . 1 . 1 18 18 VAL H H 1 7.248 0.000 . 1 . . . . . 18 V HN . 51800 1 213 . 1 . 1 18 18 VAL HA H 1 4.810 0.000 . 1 . . . . . 18 V HA . 51800 1 214 . 1 . 1 18 18 VAL HB H 1 2.342 0.000 . 1 . . . . . 18 V HB . 51800 1 215 . 1 . 1 18 18 VAL HG11 H 1 1.289 0.000 . 1 . . . . . 18 V QG1 . 51800 1 216 . 1 . 1 18 18 VAL HG12 H 1 1.289 0.000 . 1 . . . . . 18 V QG1 . 51800 1 217 . 1 . 1 18 18 VAL HG13 H 1 1.289 0.000 . 1 . . . . . 18 V QG1 . 51800 1 218 . 1 . 1 18 18 VAL HG21 H 1 1.184 0.000 . 1 . . . . . 18 V QG2 . 51800 1 219 . 1 . 1 18 18 VAL HG22 H 1 1.184 0.000 . 1 . . . . . 18 V QG2 . 51800 1 220 . 1 . 1 18 18 VAL HG23 H 1 1.184 0.000 . 1 . . . . . 18 V QG2 . 51800 1 221 . 1 . 1 18 18 VAL C C 13 173.865 0.000 . 1 . . . . . 18 V C . 51800 1 222 . 1 . 1 18 18 VAL CA C 13 59.145 0.000 . 1 . . . . . 18 V CA . 51800 1 223 . 1 . 1 18 18 VAL CB C 13 34.289 0.000 . 1 . . . . . 18 V CB . 51800 1 224 . 1 . 1 18 18 VAL CG1 C 13 21.318 0.000 . 1 . . . . . 18 V CG1 . 51800 1 225 . 1 . 1 18 18 VAL CG2 C 13 20.136 0.000 . 1 . . . . . 18 V CG2 . 51800 1 226 . 1 . 1 18 18 VAL N N 15 115.458 0.000 . 1 . . . . . 18 V N . 51800 1 227 . 1 . 1 19 19 ALA H H 1 8.313 0.000 . 1 . . . . . 19 A HN . 51800 1 228 . 1 . 1 19 19 ALA HA H 1 4.627 0.000 . 1 . . . . . 19 A HA . 51800 1 229 . 1 . 1 19 19 ALA HB1 H 1 1.792 0.000 . 1 . . . . . 19 A HB# . 51800 1 230 . 1 . 1 19 19 ALA HB2 H 1 1.792 0.000 . 1 . . . . . 19 A HB# . 51800 1 231 . 1 . 1 19 19 ALA HB3 H 1 1.792 0.000 . 1 . . . . . 19 A HB# . 51800 1 232 . 1 . 1 19 19 ALA C C 13 179.093 0.000 . 1 . . . . . 19 A C . 51800 1 233 . 1 . 1 19 19 ALA CA C 13 52.184 0.000 . 1 . . . . . 19 A CA . 51800 1 234 . 1 . 1 19 19 ALA CB C 13 18.497 0.000 . 1 . . . . . 19 A CB . 51800 1 235 . 1 . 1 19 19 ALA N N 15 125.552 0.000 . 1 . . . . . 19 A N . 51800 1 236 . 1 . 1 20 20 GLU H H 1 8.868 0.000 . 1 . . . . . 20 E HN . 51800 1 237 . 1 . 1 20 20 GLU HA H 1 4.118 0.000 . 1 . . . . . 20 E HA . 51800 1 238 . 1 . 1 20 20 GLU HB2 H 1 2.453 0.000 . 1 . . . . . 20 E HB2 . 51800 1 239 . 1 . 1 20 20 GLU HB3 H 1 2.418 0.000 . 1 . . . . . 20 E HB3 . 51800 1 240 . 1 . 1 20 20 GLU HG2 H 1 2.589 0.000 . 1 . . . . . 20 E HG2 . 51800 1 241 . 1 . 1 20 20 GLU HG3 H 1 2.561 0.000 . 1 . . . . . 20 E HG3 . 51800 1 242 . 1 . 1 20 20 GLU C C 13 178.774 0.000 . 1 . . . . . 20 E C . 51800 1 243 . 1 . 1 20 20 GLU CA C 13 60.447 0.000 . 1 . . . . . 20 E CA . 51800 1 244 . 1 . 1 20 20 GLU CB C 13 30.041 0.000 . 1 . . . . . 20 E CB . 51800 1 245 . 1 . 1 20 20 GLU CG C 13 36.807 0.000 . 1 . . . . . 20 E CG . 51800 1 246 . 1 . 1 20 20 GLU N N 15 123.563 0.000 . 1 . . . . . 20 E N . 51800 1 247 . 1 . 1 21 21 ALA H H 1 8.453 0.000 . 1 . . . . . 21 A HN . 51800 1 248 . 1 . 1 21 21 ALA HA H 1 4.546 0.000 . 1 . . . . . 21 A HA . 51800 1 249 . 1 . 1 21 21 ALA HB1 H 1 1.805 0.000 . 1 . . . . . 21 A HB# . 51800 1 250 . 1 . 1 21 21 ALA HB2 H 1 1.805 0.000 . 1 . . . . . 21 A HB# . 51800 1 251 . 1 . 1 21 21 ALA HB3 H 1 1.805 0.000 . 1 . . . . . 21 A HB# . 51800 1 252 . 1 . 1 21 21 ALA C C 13 178.477 0.000 . 1 . . . . . 21 A C . 51800 1 253 . 1 . 1 21 21 ALA CA C 13 53.901 0.000 . 1 . . . . . 21 A CA . 51800 1 254 . 1 . 1 21 21 ALA CB C 13 18.850 0.000 . 1 . . . . . 21 A CB . 51800 1 255 . 1 . 1 21 21 ALA N N 15 117.488 0.000 . 1 . . . . . 21 A N . 51800 1 256 . 1 . 1 22 22 GLU H H 1 7.711 0.000 . 1 . . . . . 22 E HN . 51800 1 257 . 1 . 1 22 22 GLU HA H 1 4.692 0.000 . 1 . . . . . 22 E HA . 51800 1 258 . 1 . 1 22 22 GLU HB2 H 1 2.452 0.000 . 1 . . . . . 22 E HB2 . 51800 1 259 . 1 . 1 22 22 GLU HB3 H 1 2.429 0.000 . 1 . . . . . 22 E HB3 . 51800 1 260 . 1 . 1 22 22 GLU HG2 H 1 2.624 0.000 . 1 . . . . . 22 E HG2 . 51800 1 261 . 1 . 1 22 22 GLU HG3 H 1 2.593 0.000 . 1 . . . . . 22 E HG3 . 51800 1 262 . 1 . 1 22 22 GLU C C 13 176.307 0.000 . 1 . . . . . 22 E C . 51800 1 263 . 1 . 1 22 22 GLU CA C 13 55.550 0.000 . 1 . . . . . 22 E CA . 51800 1 264 . 1 . 1 22 22 GLU CB C 13 30.043 0.000 . 1 . . . . . 22 E CB . 51800 1 265 . 1 . 1 22 22 GLU CG C 13 36.581 0.000 . 1 . . . . . 22 E CG . 51800 1 266 . 1 . 1 22 22 GLU N N 15 114.196 0.000 . 1 . . . . . 22 E N . 51800 1 267 . 1 . 1 23 23 ILE H H 1 7.296 0.000 . 1 . . . . . 23 I HN . 51800 1 268 . 1 . 1 23 23 ILE HA H 1 4.177 0.000 . 1 . . . . . 23 I HA . 51800 1 269 . 1 . 1 23 23 ILE HB H 1 2.305 0.000 . 1 . . . . . 23 I HB . 51800 1 270 . 1 . 1 23 23 ILE HG12 H 1 1.262 0.000 . 1 . . . . . 23 I HG12 . 51800 1 271 . 1 . 1 23 23 ILE HG13 H 1 1.234 0.000 . 1 . . . . . 23 I HG13 . 51800 1 272 . 1 . 1 23 23 ILE HG21 H 1 1.147 0.000 . 1 . . . . . 23 I QG2 . 51800 1 273 . 1 . 1 23 23 ILE HG22 H 1 1.147 0.000 . 1 . . . . . 23 I QG2 . 51800 1 274 . 1 . 1 23 23 ILE HG23 H 1 1.147 0.000 . 1 . . . . . 23 I QG2 . 51800 1 275 . 1 . 1 23 23 ILE HD11 H 1 1.128 0.000 . 1 . . . . . 23 I QD1 . 51800 1 276 . 1 . 1 23 23 ILE HD12 H 1 1.128 0.000 . 1 . . . . . 23 I QD1 . 51800 1 277 . 1 . 1 23 23 ILE HD13 H 1 1.128 0.000 . 1 . . . . . 23 I QD1 . 51800 1 278 . 1 . 1 23 23 ILE C C 13 174.932 0.000 . 1 . . . . . 23 I C . 51800 1 279 . 1 . 1 23 23 ILE CA C 13 61.706 0.000 . 1 . . . . . 23 I CA . 51800 1 280 . 1 . 1 23 23 ILE CB C 13 37.917 0.000 . 1 . . . . . 23 I CB . 51800 1 281 . 1 . 1 23 23 ILE CG1 C 13 27.459 0.000 . 1 . . . . . 23 I CG1 . 51800 1 282 . 1 . 1 23 23 ILE CG2 C 13 19.738 0.000 . 1 . . . . . 23 I CG2 . 51800 1 283 . 1 . 1 23 23 ILE CD1 C 13 14.193 0.000 . 1 . . . . . 23 I CD1 . 51800 1 284 . 1 . 1 23 23 ILE N N 15 120.486 0.000 . 1 . . . . . 23 I N . 51800 1 285 . 1 . 1 24 24 LYS H H 1 8.255 0.000 . 1 . . . . . 24 K HN . 51800 1 286 . 1 . 1 24 24 LYS HA H 1 4.934 0.000 . 1 . . . . . 24 K HA . 51800 1 287 . 1 . 1 24 24 LYS HB2 H 1 2.410 0.000 . 1 . . . . . 24 K HB2 . 51800 1 288 . 1 . 1 24 24 LYS HB3 H 1 2.435 0.000 . 1 . . . . . 24 K HB3 . 51800 1 289 . 1 . 1 24 24 LYS HG2 H 1 1.915 0.000 . 1 . . . . . 24 K HG2 . 51800 1 290 . 1 . 1 24 24 LYS HG3 H 1 1.880 0.000 . 1 . . . . . 24 K HG3 . 51800 1 291 . 1 . 1 24 24 LYS HD2 H 1 2.078 0.000 . 1 . . . . . 24 K HD2 . 51800 1 292 . 1 . 1 24 24 LYS HD3 H 1 2.047 0.000 . 1 . . . . . 24 K HD3 . 51800 1 293 . 1 . 1 24 24 LYS HE2 H 1 3.406 0.000 . 1 . . . . . 24 K HE2 . 51800 1 294 . 1 . 1 24 24 LYS HE3 H 1 3.386 0.000 . 1 . . . . . 24 K HE3 . 51800 1 295 . 1 . 1 24 24 LYS C C 13 177.390 0.000 . 1 . . . . . 24 K C . 51800 1 296 . 1 . 1 24 24 LYS CA C 13 54.633 0.000 . 1 . . . . . 24 K CA . 51800 1 297 . 1 . 1 24 24 LYS CB C 13 33.156 0.000 . 1 . . . . . 24 K CB . 51800 1 298 . 1 . 1 24 24 LYS CG C 13 24.907 0.000 . 1 . . . . . 24 K CG . 51800 1 299 . 1 . 1 24 24 LYS CD C 13 28.719 0.000 . 1 . . . . . 24 K CD . 51800 1 300 . 1 . 1 24 24 LYS CE C 13 42.214 0.000 . 1 . . . . . 24 K CE . 51800 1 301 . 1 . 1 24 24 LYS N N 15 128.857 0.000 . 1 . . . . . 24 K N . 51800 1 302 . 1 . 1 25 25 ASN H H 1 8.773 0.000 . 1 . . . . . 25 N HN . 51800 1 303 . 1 . 1 25 25 ASN HA H 1 4.283 0.000 . 1 . . . . . 25 N HA . 51800 1 304 . 1 . 1 25 25 ASN HB2 H 1 3.288 0.000 . 1 . . . . . 25 N HB2 . 51800 1 305 . 1 . 1 25 25 ASN HB3 H 1 3.083 0.000 . 1 . . . . . 25 N HB3 . 51800 1 306 . 1 . 1 25 25 ASN C C 13 175.402 0.000 . 1 . . . . . 25 N C . 51800 1 307 . 1 . 1 25 25 ASN CA C 13 56.902 0.000 . 1 . . . . . 25 N CA . 51800 1 308 . 1 . 1 25 25 ASN CB C 13 36.309 0.000 . 1 . . . . . 25 N CB . 51800 1 309 . 1 . 1 25 25 ASN N N 15 122.383 0.000 . 1 . . . . . 25 N N . 51800 1 310 . 1 . 1 26 26 GLU H H 1 8.803 0.000 . 1 . . . . . 26 E HN . 51800 1 311 . 1 . 1 26 26 GLU HA H 1 4.652 0.000 . 1 . . . . . 26 E HA . 51800 1 312 . 1 . 1 26 26 GLU HB2 H 1 2.428 0.000 . 1 . . . . . 26 E HB2 . 51800 1 313 . 1 . 1 26 26 GLU HB3 H 1 2.385 0.000 . 1 . . . . . 26 E HB3 . 51800 1 314 . 1 . 1 26 26 GLU HG2 H 1 2.660 0.000 . 1 . . . . . 26 E HG2 . 51800 1 315 . 1 . 1 26 26 GLU HG3 H 1 2.614 0.000 . 1 . . . . . 26 E HG3 . 51800 1 316 . 1 . 1 26 26 GLU C C 13 176.115 0.000 . 1 . . . . . 26 E C . 51800 1 317 . 1 . 1 26 26 GLU CA C 13 56.707 0.000 . 1 . . . . . 26 E CA . 51800 1 318 . 1 . 1 26 26 GLU CB C 13 28.714 0.000 . 1 . . . . . 26 E CB . 51800 1 319 . 1 . 1 26 26 GLU CG C 13 36.022 0.000 . 1 . . . . . 26 E CG . 51800 1 320 . 1 . 1 26 26 GLU N N 15 113.909 0.000 . 1 . . . . . 26 E N . 51800 1 321 . 1 . 1 27 27 ALA H H 1 7.405 0.000 . 1 . . . . . 27 A HN . 51800 1 322 . 1 . 1 27 27 ALA HA H 1 4.548 0.000 . 1 . . . . . 27 A HA . 51800 1 323 . 1 . 1 27 27 ALA HB1 H 1 1.767 0.000 . 1 . . . . . 27 A HB# . 51800 1 324 . 1 . 1 27 27 ALA HB2 H 1 1.767 0.000 . 1 . . . . . 27 A HB# . 51800 1 325 . 1 . 1 27 27 ALA HB3 H 1 1.767 0.000 . 1 . . . . . 27 A HB# . 51800 1 326 . 1 . 1 27 27 ALA C C 13 176.635 0.000 . 1 . . . . . 27 A C . 51800 1 327 . 1 . 1 27 27 ALA CA C 13 52.825 0.000 . 1 . . . . . 27 A CA . 51800 1 328 . 1 . 1 27 27 ALA CB C 13 19.172 0.000 . 1 . . . . . 27 A CB . 51800 1 329 . 1 . 1 27 27 ALA N N 15 122.065 0.000 . 1 . . . . . 27 A N . 51800 1 330 . 1 . 1 28 28 SER H H 1 9.704 0.000 . 1 . . . . . 28 S HN . 51800 1 331 . 1 . 1 28 28 SER HA H 1 5.218 0.000 . 1 . . . . . 28 S HA . 51800 1 332 . 1 . 1 28 28 SER HB2 H 1 4.425 0.000 . 1 . . . . . 28 S HB2 . 51800 1 333 . 1 . 1 28 28 SER HB3 H 1 4.196 0.000 . 1 . . . . . 28 S HB3 . 51800 1 334 . 1 . 1 28 28 SER C C 13 177.686 0.000 . 1 . . . . . 28 S C . 51800 1 335 . 1 . 1 28 28 SER CA C 13 55.733 0.000 . 1 . . . . . 28 S CA . 51800 1 336 . 1 . 1 28 28 SER CB C 13 63.599 0.000 . 1 . . . . . 28 S CB . 51800 1 337 . 1 . 1 28 28 SER N N 15 116.034 0.000 . 1 . . . . . 28 S N . 51800 1 338 . 1 . 1 29 29 PHE H H 1 7.712 0.000 . 1 . . . . . 29 F HN . 51800 1 339 . 1 . 1 29 29 PHE HA H 1 4.576 0.000 . 1 . . . . . 29 F HA . 51800 1 340 . 1 . 1 29 29 PHE HB2 H 1 3.448 0.000 . 1 . . . . . 29 F HB2 . 51800 1 341 . 1 . 1 29 29 PHE HB3 H 1 3.315 0.000 . 1 . . . . . 29 F HB3 . 51800 1 342 . 1 . 1 29 29 PHE CA C 13 60.783 0.000 . 1 . . . . . 29 F CA . 51800 1 343 . 1 . 1 29 29 PHE CB C 13 37.385 0.000 . 1 . . . . . 29 F CB . 51800 1 344 . 1 . 1 29 29 PHE N N 15 126.920 0.000 . 1 . . . . . 29 F N . 51800 1 345 . 1 . 1 30 30 VAL H H 1 8.844 0.000 . 1 . . . . . 30 V HN . 51800 1 346 . 1 . 1 30 30 VAL HA H 1 4.563 0.000 . 1 . . . . . 30 V HA . 51800 1 347 . 1 . 1 30 30 VAL HB H 1 2.336 0.000 . 1 . . . . . 30 V HB . 51800 1 348 . 1 . 1 30 30 VAL HG11 H 1 1.386 0.000 . 1 . . . . . 30 V QG1 . 51800 1 349 . 1 . 1 30 30 VAL HG12 H 1 1.386 0.000 . 1 . . . . . 30 V QG1 . 51800 1 350 . 1 . 1 30 30 VAL HG13 H 1 1.386 0.000 . 1 . . . . . 30 V QG1 . 51800 1 351 . 1 . 1 30 30 VAL HG21 H 1 1.345 0.000 . 1 . . . . . 30 V QG2 . 51800 1 352 . 1 . 1 30 30 VAL HG22 H 1 1.345 0.000 . 1 . . . . . 30 V QG2 . 51800 1 353 . 1 . 1 30 30 VAL HG23 H 1 1.345 0.000 . 1 . . . . . 30 V QG2 . 51800 1 354 . 1 . 1 30 30 VAL C C 13 178.586 0.000 . 1 . . . . . 30 V C . 51800 1 355 . 1 . 1 30 30 VAL CA C 13 64.890 0.000 . 1 . . . . . 30 V CA . 51800 1 356 . 1 . 1 30 30 VAL CB C 13 32.768 0.000 . 1 . . . . . 30 V CB . 51800 1 357 . 1 . 1 30 30 VAL CG1 C 13 21.614 0.000 . 1 . . . . . 30 V CG1 . 51800 1 358 . 1 . 1 30 30 VAL CG2 C 13 20.439 0.000 . 1 . . . . . 30 V CG2 . 51800 1 359 . 1 . 1 30 30 VAL N N 15 116.512 0.000 . 1 . . . . . 30 V N . 51800 1 360 . 1 . 1 31 31 ASN H H 1 7.954 0.000 . 1 . . . . . 31 N HN . 51800 1 361 . 1 . 1 31 31 ASN HA H 1 4.919 0.000 . 1 . . . . . 31 N HA . 51800 1 362 . 1 . 1 31 31 ASN HB2 H 1 3.256 0.000 . 1 . . . . . 31 N HB2 . 51800 1 363 . 1 . 1 31 31 ASN HB3 H 1 3.028 0.000 . 1 . . . . . 31 N HB3 . 51800 1 364 . 1 . 1 31 31 ASN C C 13 176.061 0.000 . 1 . . . . . 31 N C . 51800 1 365 . 1 . 1 31 31 ASN CA C 13 56.248 0.000 . 1 . . . . . 31 N CA . 51800 1 366 . 1 . 1 31 31 ASN CB C 13 38.346 0.000 . 1 . . . . . 31 N CB . 51800 1 367 . 1 . 1 31 31 ASN N N 15 114.715 0.000 . 1 . . . . . 31 N N . 51800 1 368 . 1 . 1 32 32 ASP H H 1 7.953 0.000 . 1 . . . . . 32 D HN . 51800 1 369 . 1 . 1 32 32 ASP HA H 1 4.564 0.000 . 1 . . . . . 32 D HA . 51800 1 370 . 1 . 1 32 32 ASP HB2 H 1 3.540 0.000 . 1 . . . . . 32 D HB2 . 51800 1 371 . 1 . 1 32 32 ASP HB3 H 1 3.166 0.000 . 1 . . . . . 32 D HB3 . 51800 1 372 . 1 . 1 32 32 ASP C C 13 177.349 0.000 . 1 . . . . . 32 D C . 51800 1 373 . 1 . 1 32 32 ASP CA C 13 56.087 0.000 . 1 . . . . . 32 D CA . 51800 1 374 . 1 . 1 32 32 ASP CB C 13 42.566 0.000 . 1 . . . . . 32 D CB . 51800 1 375 . 1 . 1 32 32 ASP N N 15 114.421 0.000 . 1 . . . . . 32 D N . 51800 1 376 . 1 . 1 33 33 LEU H H 1 7.213 0.000 . 1 . . . . . 33 L HN . 51800 1 377 . 1 . 1 33 33 LEU HA H 1 5.003 0.000 . 1 . . . . . 33 L HA . 51800 1 378 . 1 . 1 33 33 LEU HB2 H 1 2.126 0.000 . 1 . . . . . 33 L HB2 . 51800 1 379 . 1 . 1 33 33 LEU HB3 H 1 2.159 0.000 . 1 . . . . . 33 L HB3 . 51800 1 380 . 1 . 1 33 33 LEU HD11 H 1 1.252 0.000 . 1 . . . . . 33 L QD1 . 51800 1 381 . 1 . 1 33 33 LEU HD12 H 1 1.252 0.000 . 1 . . . . . 33 L QD1 . 51800 1 382 . 1 . 1 33 33 LEU HD13 H 1 1.252 0.000 . 1 . . . . . 33 L QD1 . 51800 1 383 . 1 . 1 33 33 LEU HD21 H 1 1.123 0.000 . 1 . . . . . 33 L QD2 . 51800 1 384 . 1 . 1 33 33 LEU HD22 H 1 1.123 0.000 . 1 . . . . . 33 L QD2 . 51800 1 385 . 1 . 1 33 33 LEU HD23 H 1 1.123 0.000 . 1 . . . . . 33 L QD2 . 51800 1 386 . 1 . 1 33 33 LEU C C 13 177.094 0.000 . 1 . . . . . 33 L C . 51800 1 387 . 1 . 1 33 33 LEU CA C 13 54.485 0.000 . 1 . . . . . 33 L CA . 51800 1 388 . 1 . 1 33 33 LEU CB C 13 42.677 0.000 . 1 . . . . . 33 L CB . 51800 1 389 . 1 . 1 33 33 LEU CG C 13 26.600 0.000 . 1 . . . . . 33 L CG . 51800 1 390 . 1 . 1 33 33 LEU CD1 C 13 22.564 0.000 . 1 . . . . . 33 L CD1 . 51800 1 391 . 1 . 1 33 33 LEU CD2 C 13 22.674 0.000 . 1 . . . . . 33 L CD2 . 51800 1 392 . 1 . 1 33 33 LEU N N 15 115.840 0.000 . 1 . . . . . 33 L N . 51800 1 393 . 1 . 1 34 34 GLY H H 1 7.390 0.000 . 1 . . . . . 34 G HN . 51800 1 394 . 1 . 1 34 34 GLY HA2 H 1 4.361 0.000 . 1 . . . . . 34 G HA1 . 51800 1 395 . 1 . 1 34 34 GLY HA3 H 1 4.317 0.000 . 1 . . . . . 34 G HA2 . 51800 1 396 . 1 . 1 34 34 GLY C C 13 174.652 0.000 . 1 . . . . . 34 G C . 51800 1 397 . 1 . 1 34 34 GLY CA C 13 46.684 0.000 . 1 . . . . . 34 G CA . 51800 1 398 . 1 . 1 34 34 GLY N N 15 106.645 0.000 . 1 . . . . . 34 G N . 51800 1 399 . 1 . 1 35 35 ALA H H 1 8.538 0.000 . 1 . . . . . 35 A HN . 51800 1 400 . 1 . 1 35 35 ALA HA H 1 4.933 0.000 . 1 . . . . . 35 A HA . 51800 1 401 . 1 . 1 35 35 ALA HB1 H 1 1.580 0.000 . 1 . . . . . 35 A HB# . 51800 1 402 . 1 . 1 35 35 ALA HB2 H 1 1.580 0.000 . 1 . . . . . 35 A HB# . 51800 1 403 . 1 . 1 35 35 ALA HB3 H 1 1.580 0.000 . 1 . . . . . 35 A HB# . 51800 1 404 . 1 . 1 35 35 ALA C C 13 177.269 0.000 . 1 . . . . . 35 A C . 51800 1 405 . 1 . 1 35 35 ALA CA C 13 52.309 0.000 . 1 . . . . . 35 A CA . 51800 1 406 . 1 . 1 35 35 ALA CB C 13 19.917 0.000 . 1 . . . . . 35 A CB . 51800 1 407 . 1 . 1 35 35 ALA N N 15 123.120 0.000 . 1 . . . . . 35 A N . 51800 1 408 . 1 . 1 36 36 ASP H H 1 9.123 0.000 . 1 . . . . . 36 D HN . 51800 1 409 . 1 . 1 36 36 ASP HA H 1 5.351 0.000 . 1 . . . . . 36 D HA . 51800 1 410 . 1 . 1 36 36 ASP HB2 H 1 3.660 0.000 . 1 . . . . . 36 D HB2 . 51800 1 411 . 1 . 1 36 36 ASP HB3 H 1 3.186 0.000 . 1 . . . . . 36 D HB3 . 51800 1 412 . 1 . 1 36 36 ASP C C 13 177.097 0.000 . 1 . . . . . 36 D C . 51800 1 413 . 1 . 1 36 36 ASP CA C 13 51.771 0.000 . 1 . . . . . 36 D CA . 51800 1 414 . 1 . 1 36 36 ASP CB C 13 42.014 0.000 . 1 . . . . . 36 D CB . 51800 1 415 . 1 . 1 36 36 ASP N N 15 122.369 0.000 . 1 . . . . . 36 D N . 51800 1 416 . 1 . 1 37 37 SER H H 1 8.569 0.000 . 1 . . . . . 37 S HN . 51800 1 417 . 1 . 1 37 37 SER HA H 1 4.730 0.000 . 1 . . . . . 37 S HA . 51800 1 418 . 1 . 1 37 37 SER HB2 H 1 4.589 0.000 . 1 . . . . . 37 S HB2 . 51800 1 419 . 1 . 1 37 37 SER HB3 H 1 4.543 0.000 . 1 . . . . . 37 S HB3 . 51800 1 420 . 1 . 1 37 37 SER C C 13 175.980 0.000 . 1 . . . . . 37 S C . 51800 1 421 . 1 . 1 37 37 SER CA C 13 60.297 0.000 . 1 . . . . . 37 S CA . 51800 1 422 . 1 . 1 37 37 SER CB C 13 65.839 0.000 . 1 . . . . . 37 S CB . 51800 1 423 . 1 . 1 37 37 SER N N 15 112.006 0.000 . 1 . . . . . 37 S N . 51800 1 424 . 1 . 1 38 38 LEU H H 1 7.922 0.000 . 1 . . . . . 38 L HN . 51800 1 425 . 1 . 1 38 38 LEU HA H 1 4.679 0.000 . 1 . . . . . 38 L HA . 51800 1 426 . 1 . 1 38 38 LEU HB2 H 1 2.200 0.000 . 1 . . . . . 38 L HB2 . 51800 1 427 . 1 . 1 38 38 LEU HB3 H 1 2.144 0.000 . 1 . . . . . 38 L HB3 . 51800 1 428 . 1 . 1 38 38 LEU HG H 1 1.999 0.000 . 1 . . . . . 38 L HG . 51800 1 429 . 1 . 1 38 38 LEU HD11 H 1 1.311 0.000 . 1 . . . . . 38 L QD1 . 51800 1 430 . 1 . 1 38 38 LEU HD12 H 1 1.311 0.000 . 1 . . . . . 38 L QD1 . 51800 1 431 . 1 . 1 38 38 LEU HD13 H 1 1.311 0.000 . 1 . . . . . 38 L QD1 . 51800 1 432 . 1 . 1 38 38 LEU HD21 H 1 1.281 0.000 . 1 . . . . . 38 L QD2 . 51800 1 433 . 1 . 1 38 38 LEU HD22 H 1 1.281 0.000 . 1 . . . . . 38 L QD2 . 51800 1 434 . 1 . 1 38 38 LEU HD23 H 1 1.281 0.000 . 1 . . . . . 38 L QD2 . 51800 1 435 . 1 . 1 38 38 LEU C C 13 178.766 0.000 . 1 . . . . . 38 L C . 51800 1 436 . 1 . 1 38 38 LEU CA C 13 57.527 0.000 . 1 . . . . . 38 L CA . 51800 1 437 . 1 . 1 38 38 LEU CB C 13 41.194 0.000 . 1 . . . . . 38 L CB . 51800 1 438 . 1 . 1 38 38 LEU CG C 13 27.283 0.000 . 1 . . . . . 38 L CG . 51800 1 439 . 1 . 1 38 38 LEU CD1 C 13 24.417 0.000 . 1 . . . . . 38 L CD1 . 51800 1 440 . 1 . 1 38 38 LEU CD2 C 13 24.173 0.000 . 1 . . . . . 38 L CD2 . 51800 1 441 . 1 . 1 38 38 LEU N N 15 124.408 0.000 . 1 . . . . . 38 L N . 51800 1 442 . 1 . 1 39 39 ASP H H 1 8.474 0.000 . 1 . . . . . 39 D HN . 51800 1 443 . 1 . 1 39 39 ASP HA H 1 4.787 0.000 . 1 . . . . . 39 D HA . 51800 1 444 . 1 . 1 39 39 ASP HB2 H 1 3.510 0.000 . 1 . . . . . 39 D HB2 . 51800 1 445 . 1 . 1 39 39 ASP HB3 H 1 2.707 0.000 . 1 . . . . . 39 D HB3 . 51800 1 446 . 1 . 1 39 39 ASP C C 13 179.312 0.000 . 1 . . . . . 39 D C . 51800 1 447 . 1 . 1 39 39 ASP CA C 13 57.434 0.000 . 1 . . . . . 39 D CA . 51800 1 448 . 1 . 1 39 39 ASP CB C 13 41.549 0.000 . 1 . . . . . 39 D CB . 51800 1 449 . 1 . 1 39 39 ASP N N 15 119.725 0.000 . 1 . . . . . 39 D N . 51800 1 450 . 1 . 1 40 40 THR H H 1 8.124 0.000 . 1 . . . . . 40 T HN . 51800 1 451 . 1 . 1 40 40 THR HA H 1 4.066 0.000 . 1 . . . . . 40 T HA . 51800 1 452 . 1 . 1 40 40 THR HB H 1 4.021 0.000 . 1 . . . . . 40 T HB . 51800 1 453 . 1 . 1 40 40 THR HG21 H 1 1.534 0.000 . 1 . . . . . 40 T QG2 . 51800 1 454 . 1 . 1 40 40 THR HG22 H 1 1.534 0.000 . 1 . . . . . 40 T QG2 . 51800 1 455 . 1 . 1 40 40 THR HG23 H 1 1.534 0.000 . 1 . . . . . 40 T QG2 . 51800 1 456 . 1 . 1 40 40 THR C C 13 175.897 0.000 . 1 . . . . . 40 T C . 51800 1 457 . 1 . 1 40 40 THR CA C 13 66.959 0.000 . 1 . . . . . 40 T CA . 51800 1 458 . 1 . 1 40 40 THR CB C 13 67.998 0.000 . 1 . . . . . 40 T CB . 51800 1 459 . 1 . 1 40 40 THR CG2 C 13 22.096 0.000 . 1 . . . . . 40 T CG2 . 51800 1 460 . 1 . 1 40 40 THR N N 15 111.780 0.000 . 1 . . . . . 40 T N . 51800 1 461 . 1 . 1 41 41 VAL H H 1 7.105 0.000 . 1 . . . . . 41 V HN . 51800 1 462 . 1 . 1 41 41 VAL HA H 1 4.100 0.000 . 1 . . . . . 41 V HA . 51800 1 463 . 1 . 1 41 41 VAL HB H 1 2.664 0.000 . 1 . . . . . 41 V HB . 51800 1 464 . 1 . 1 41 41 VAL HG11 H 1 1.526 0.000 . 1 . . . . . 41 V QG1 . 51800 1 465 . 1 . 1 41 41 VAL HG12 H 1 1.526 0.000 . 1 . . . . . 41 V QG1 . 51800 1 466 . 1 . 1 41 41 VAL HG13 H 1 1.526 0.000 . 1 . . . . . 41 V QG1 . 51800 1 467 . 1 . 1 41 41 VAL HG21 H 1 1.390 0.000 . 1 . . . . . 41 V QG2 . 51800 1 468 . 1 . 1 41 41 VAL HG22 H 1 1.390 0.000 . 1 . . . . . 41 V QG2 . 51800 1 469 . 1 . 1 41 41 VAL HG23 H 1 1.390 0.000 . 1 . . . . . 41 V QG2 . 51800 1 470 . 1 . 1 41 41 VAL C C 13 178.878 0.000 . 1 . . . . . 41 V C . 51800 1 471 . 1 . 1 41 41 VAL CA C 13 66.349 0.000 . 1 . . . . . 41 V CA . 51800 1 472 . 1 . 1 41 41 VAL CB C 13 32.063 0.000 . 1 . . . . . 41 V CB . 51800 1 473 . 1 . 1 41 41 VAL CG1 C 13 22.622 0.000 . 1 . . . . . 41 V CG1 . 51800 1 474 . 1 . 1 41 41 VAL CG2 C 13 21.151 0.000 . 1 . . . . . 41 V CG2 . 51800 1 475 . 1 . 1 41 41 VAL N N 15 121.683 0.000 . 1 . . . . . 41 V N . 51800 1 476 . 1 . 1 42 42 GLU H H 1 7.986 0.000 . 1 . . . . . 42 E HN . 51800 1 477 . 1 . 1 42 42 GLU HA H 1 4.395 0.000 . 1 . . . . . 42 E HA . 51800 1 478 . 1 . 1 42 42 GLU HB2 H 1 2.481 0.000 . 1 . . . . . 42 E HB2 . 51800 1 479 . 1 . 1 42 42 GLU HB3 H 1 2.392 0.000 . 1 . . . . . 42 E HB3 . 51800 1 480 . 1 . 1 42 42 GLU HG2 H 1 2.907 0.000 . 1 . . . . . 42 E HG2 . 51800 1 481 . 1 . 1 42 42 GLU HG3 H 1 2.631 0.000 . 1 . . . . . 42 E HG3 . 51800 1 482 . 1 . 1 42 42 GLU C C 13 179.798 0.000 . 1 . . . . . 42 E C . 51800 1 483 . 1 . 1 42 42 GLU CA C 13 59.505 0.000 . 1 . . . . . 42 E CA . 51800 1 484 . 1 . 1 42 42 GLU CB C 13 28.925 0.000 . 1 . . . . . 42 E CB . 51800 1 485 . 1 . 1 42 42 GLU CG C 13 36.762 0.000 . 1 . . . . . 42 E CG . 51800 1 486 . 1 . 1 42 42 GLU N N 15 119.489 0.000 . 1 . . . . . 42 E N . 51800 1 487 . 1 . 1 43 43 LEU H H 1 8.598 0.000 . 1 . . . . . 43 L HN . 51800 1 488 . 1 . 1 43 43 LEU HA H 1 4.257 0.000 . 1 . . . . . 43 L HA . 51800 1 489 . 1 . 1 43 43 LEU HB2 H 1 1.774 0.000 . 1 . . . . . 43 L HB2 . 51800 1 490 . 1 . 1 43 43 LEU HB3 H 1 1.748 0.000 . 1 . . . . . 43 L HB3 . 51800 1 491 . 1 . 1 43 43 LEU HG H 1 1.995 0.000 . 1 . . . . . 43 L HG . 51800 1 492 . 1 . 1 43 43 LEU HD11 H 1 0.713 0.000 . 1 . . . . . 43 L QD1 . 51800 1 493 . 1 . 1 43 43 LEU HD12 H 1 0.713 0.000 . 1 . . . . . 43 L QD1 . 51800 1 494 . 1 . 1 43 43 LEU HD13 H 1 0.713 0.000 . 1 . . . . . 43 L QD1 . 51800 1 495 . 1 . 1 43 43 LEU HD21 H 1 0.687 0.000 . 1 . . . . . 43 L QD2 . 51800 1 496 . 1 . 1 43 43 LEU HD22 H 1 0.687 0.000 . 1 . . . . . 43 L QD2 . 51800 1 497 . 1 . 1 43 43 LEU HD23 H 1 0.687 0.000 . 1 . . . . . 43 L QD2 . 51800 1 498 . 1 . 1 43 43 LEU C C 13 178.002 0.000 . 1 . . . . . 43 L C . 51800 1 499 . 1 . 1 43 43 LEU CA C 13 58.362 0.000 . 1 . . . . . 43 L CA . 51800 1 500 . 1 . 1 43 43 LEU CB C 13 42.148 0.000 . 1 . . . . . 43 L CB . 51800 1 501 . 1 . 1 43 43 LEU CG C 13 27.290 0.000 . 1 . . . . . 43 L CG . 51800 1 502 . 1 . 1 43 43 LEU CD1 C 13 24.892 0.000 . 1 . . . . . 43 L CD1 . 51800 1 503 . 1 . 1 43 43 LEU CD2 C 13 24.676 0.000 . 1 . . . . . 43 L CD2 . 51800 1 504 . 1 . 1 43 43 LEU N N 15 122.290 0.000 . 1 . . . . . 43 L N . 51800 1 505 . 1 . 1 44 44 VAL H H 1 7.764 0.000 . 1 . . . . . 44 V HN . 51800 1 506 . 1 . 1 44 44 VAL HA H 1 3.781 0.000 . 1 . . . . . 44 V HA . 51800 1 507 . 1 . 1 44 44 VAL HB H 1 1.553 0.000 . 1 . . . . . 44 V HB . 51800 1 508 . 1 . 1 44 44 VAL HG11 H 1 1.410 0.000 . 1 . . . . . 44 V QG1 . 51800 1 509 . 1 . 1 44 44 VAL HG12 H 1 1.410 0.000 . 1 . . . . . 44 V QG1 . 51800 1 510 . 1 . 1 44 44 VAL HG13 H 1 1.410 0.000 . 1 . . . . . 44 V QG1 . 51800 1 511 . 1 . 1 44 44 VAL HG21 H 1 1.261 0.000 . 1 . . . . . 44 V QG2 . 51800 1 512 . 1 . 1 44 44 VAL HG22 H 1 1.261 0.000 . 1 . . . . . 44 V QG2 . 51800 1 513 . 1 . 1 44 44 VAL HG23 H 1 1.261 0.000 . 1 . . . . . 44 V QG2 . 51800 1 514 . 1 . 1 44 44 VAL C C 13 177.899 0.000 . 1 . . . . . 44 V C . 51800 1 515 . 1 . 1 44 44 VAL CA C 13 67.887 0.000 . 1 . . . . . 44 V CA . 51800 1 516 . 1 . 1 44 44 VAL CB C 13 31.394 0.000 . 1 . . . . . 44 V CB . 51800 1 517 . 1 . 1 44 44 VAL CG1 C 13 23.557 0.000 . 1 . . . . . 44 V CG1 . 51800 1 518 . 1 . 1 44 44 VAL CG2 C 13 21.708 0.000 . 1 . . . . . 44 V CG2 . 51800 1 519 . 1 . 1 44 44 VAL N N 15 119.274 0.000 . 1 . . . . . 44 V N . 51800 1 520 . 1 . 1 45 45 MET H H 1 7.703 0.000 . 1 . . . . . 45 M HN . 51800 1 521 . 1 . 1 45 45 MET HA H 1 4.773 0.000 . 1 . . . . . 45 M HA . 51800 1 522 . 1 . 1 45 45 MET HB2 H 1 2.995 0.000 . 1 . . . . . 45 M HB2 . 51800 1 523 . 1 . 1 45 45 MET HB3 H 1 2.964 0.000 . 1 . . . . . 45 M HB3 . 51800 1 524 . 1 . 1 45 45 MET HG2 H 1 3.182 0.000 . 1 . . . . . 45 M HG2 . 51800 1 525 . 1 . 1 45 45 MET HG3 H 1 3.187 0.000 . 1 . . . . . 45 M HG3 . 51800 1 526 . 1 . 1 45 45 MET C C 13 178.494 0.000 . 1 . . . . . 45 M C . 51800 1 527 . 1 . 1 45 45 MET CA C 13 59.247 0.000 . 1 . . . . . 45 M CA . 51800 1 528 . 1 . 1 45 45 MET CB C 13 33.241 0.000 . 1 . . . . . 45 M CB . 51800 1 529 . 1 . 1 45 45 MET CG C 13 32.106 0.000 . 1 . . . . . 45 M CG . 51800 1 530 . 1 . 1 45 45 MET N N 15 117.482 0.000 . 1 . . . . . 45 M N . 51800 1 531 . 1 . 1 46 46 ALA H H 1 8.062 0.000 . 1 . . . . . 46 A HN . 51800 1 532 . 1 . 1 46 46 ALA HA H 1 4.688 0.000 . 1 . . . . . 46 A HA . 51800 1 533 . 1 . 1 46 46 ALA HB1 H 1 1.954 0.000 . 1 . . . . . 46 A HB# . 51800 1 534 . 1 . 1 46 46 ALA HB2 H 1 1.954 0.000 . 1 . . . . . 46 A HB# . 51800 1 535 . 1 . 1 46 46 ALA HB3 H 1 1.954 0.000 . 1 . . . . . 46 A HB# . 51800 1 536 . 1 . 1 46 46 ALA C C 13 181.431 0.000 . 1 . . . . . 46 A C . 51800 1 537 . 1 . 1 46 46 ALA CA C 13 54.915 0.000 . 1 . . . . . 46 A CA . 51800 1 538 . 1 . 1 46 46 ALA CB C 13 18.923 0.000 . 1 . . . . . 46 A CB . 51800 1 539 . 1 . 1 46 46 ALA N N 15 121.493 0.000 . 1 . . . . . 46 A N . 51800 1 540 . 1 . 1 47 47 LEU H H 1 8.468 0.000 . 1 . . . . . 47 L HN . 51800 1 541 . 1 . 1 47 47 LEU HA H 1 4.558 0.000 . 1 . . . . . 47 L HA . 51800 1 542 . 1 . 1 47 47 LEU HB2 H 1 2.669 0.000 . 1 . . . . . 47 L HB2 . 51800 1 543 . 1 . 1 47 47 LEU HB3 H 1 2.461 0.000 . 1 . . . . . 47 L HB3 . 51800 1 544 . 1 . 1 47 47 LEU HG H 1 1.692 0.000 . 1 . . . . . 47 L HG . 51800 1 545 . 1 . 1 47 47 LEU HD11 H 1 1.412 0.000 . 1 . . . . . 47 L QD1 . 51800 1 546 . 1 . 1 47 47 LEU HD12 H 1 1.412 0.000 . 1 . . . . . 47 L QD1 . 51800 1 547 . 1 . 1 47 47 LEU HD13 H 1 1.412 0.000 . 1 . . . . . 47 L QD1 . 51800 1 548 . 1 . 1 47 47 LEU HD21 H 1 1.147 0.000 . 1 . . . . . 47 L QD2 . 51800 1 549 . 1 . 1 47 47 LEU HD22 H 1 1.147 0.000 . 1 . . . . . 47 L QD2 . 51800 1 550 . 1 . 1 47 47 LEU HD23 H 1 1.147 0.000 . 1 . . . . . 47 L QD2 . 51800 1 551 . 1 . 1 47 47 LEU C C 13 179.072 0.000 . 1 . . . . . 47 L C . 51800 1 552 . 1 . 1 47 47 LEU CA C 13 58.326 0.000 . 1 . . . . . 47 L CA . 51800 1 553 . 1 . 1 47 47 LEU CB C 13 42.302 0.000 . 1 . . . . . 47 L CB . 51800 1 554 . 1 . 1 47 47 LEU CG C 13 26.553 0.000 . 1 . . . . . 47 L CG . 51800 1 555 . 1 . 1 47 47 LEU CD1 C 13 25.385 0.000 . 1 . . . . . 47 L CD1 . 51800 1 556 . 1 . 1 47 47 LEU CD2 C 13 24.124 0.000 . 1 . . . . . 47 L CD2 . 51800 1 557 . 1 . 1 47 47 LEU N N 15 120.764 0.000 . 1 . . . . . 47 L N . 51800 1 558 . 1 . 1 48 48 GLU H H 1 8.442 0.000 . 1 . . . . . 48 E HN . 51800 1 559 . 1 . 1 48 48 GLU HA H 1 4.365 0.000 . 1 . . . . . 48 E HA . 51800 1 560 . 1 . 1 48 48 GLU HB2 H 1 2.584 0.000 . 1 . . . . . 48 E HB2 . 51800 1 561 . 1 . 1 48 48 GLU HB3 H 1 2.563 0.000 . 1 . . . . . 48 E HB3 . 51800 1 562 . 1 . 1 48 48 GLU HG2 H 1 3.195 0.000 . 1 . . . . . 48 E HG2 . 51800 1 563 . 1 . 1 48 48 GLU HG3 H 1 3.169 0.000 . 1 . . . . . 48 E HG3 . 51800 1 564 . 1 . 1 48 48 GLU C C 13 179.857 0.000 . 1 . . . . . 48 E C . 51800 1 565 . 1 . 1 48 48 GLU CA C 13 60.588 0.000 . 1 . . . . . 48 E CA . 51800 1 566 . 1 . 1 48 48 GLU CB C 13 30.295 0.000 . 1 . . . . . 48 E CB . 51800 1 567 . 1 . 1 48 48 GLU CG C 13 37.700 0.000 . 1 . . . . . 48 E CG . 51800 1 568 . 1 . 1 48 48 GLU N N 15 119.464 0.000 . 1 . . . . . 48 E N . 51800 1 569 . 1 . 1 49 49 ASP H H 1 7.951 0.000 . 1 . . . . . 49 D HN . 51800 1 570 . 1 . 1 49 49 ASP HA H 1 4.833 0.000 . 1 . . . . . 49 D HA . 51800 1 571 . 1 . 1 49 49 ASP HB2 H 1 3.185 0.000 . 1 . . . . . 49 D HB2 . 51800 1 572 . 1 . 1 49 49 ASP HB3 H 1 3.108 0.000 . 1 . . . . . 49 D HB3 . 51800 1 573 . 1 . 1 49 49 ASP C C 13 178.563 0.000 . 1 . . . . . 49 D C . 51800 1 574 . 1 . 1 49 49 ASP CA C 13 56.830 0.000 . 1 . . . . . 49 D CA . 51800 1 575 . 1 . 1 49 49 ASP CB C 13 41.182 0.000 . 1 . . . . . 49 D CB . 51800 1 576 . 1 . 1 49 49 ASP N N 15 117.788 0.000 . 1 . . . . . 49 D N . 51800 1 577 . 1 . 1 50 50 GLU H H 1 8.143 0.000 . 1 . . . . . 50 E HN . 51800 1 578 . 1 . 1 50 50 GLU HA H 1 4.368 0.000 . 1 . . . . . 50 E HA . 51800 1 579 . 1 . 1 50 50 GLU HB2 H 1 2.067 0.000 . 1 . . . . . 50 E HB2 . 51800 1 580 . 1 . 1 50 50 GLU HB3 H 1 1.883 0.000 . 1 . . . . . 50 E HB3 . 51800 1 581 . 1 . 1 50 50 GLU HG2 H 1 2.199 0.000 . 1 . . . . . 50 E HG2 . 51800 1 582 . 1 . 1 50 50 GLU HG3 H 1 2.123 0.000 . 1 . . . . . 50 E HG3 . 51800 1 583 . 1 . 1 50 50 GLU C C 13 177.355 0.000 . 1 . . . . . 50 E C . 51800 1 584 . 1 . 1 50 50 GLU CA C 13 57.989 0.000 . 1 . . . . . 50 E CA . 51800 1 585 . 1 . 1 50 50 GLU CB C 13 29.646 0.000 . 1 . . . . . 50 E CB . 51800 1 586 . 1 . 1 50 50 GLU CG C 13 34.154 0.000 . 1 . . . . . 50 E CG . 51800 1 587 . 1 . 1 50 50 GLU N N 15 119.363 0.000 . 1 . . . . . 50 E N . 51800 1 588 . 1 . 1 51 51 PHE H H 1 7.685 0.000 . 1 . . . . . 51 F HN . 51800 1 589 . 1 . 1 51 51 PHE HA H 1 3.934 0.000 . 1 . . . . . 51 F HA . 51800 1 590 . 1 . 1 51 51 PHE HB2 H 1 3.272 0.000 . 1 . . . . . 51 F HB2 . 51800 1 591 . 1 . 1 51 51 PHE HB3 H 1 3.231 0.000 . 1 . . . . . 51 F HB3 . 51800 1 592 . 1 . 1 51 51 PHE C C 13 175.602 0.000 . 1 . . . . . 51 F C . 51800 1 593 . 1 . 1 51 51 PHE CA C 13 58.172 0.000 . 1 . . . . . 51 F CA . 51800 1 594 . 1 . 1 51 51 PHE CB C 13 39.823 0.000 . 1 . . . . . 51 F CB . 51800 1 595 . 1 . 1 51 51 PHE N N 15 111.391 0.000 . 1 . . . . . 51 F N . 51800 1 596 . 1 . 1 52 52 GLY H H 1 7.935 0.000 . 1 . . . . . 52 G HN . 51800 1 597 . 1 . 1 52 52 GLY HA2 H 1 4.462 0.000 . 1 . . . . . 52 G HA1 . 51800 1 598 . 1 . 1 52 52 GLY HA3 H 1 4.344 0.000 . 1 . . . . . 52 G HA2 . 51800 1 599 . 1 . 1 52 52 GLY C C 13 174.087 0.000 . 1 . . . . . 52 G C . 51800 1 600 . 1 . 1 52 52 GLY CA C 13 47.538 0.000 . 1 . . . . . 52 G CA . 51800 1 601 . 1 . 1 52 52 GLY N N 15 111.723 0.000 . 1 . . . . . 52 G N . 51800 1 602 . 1 . 1 53 53 MET H H 1 8.077 0.000 . 1 . . . . . 53 M HN . 51800 1 603 . 1 . 1 53 53 MET HA H 1 5.355 0.000 . 1 . . . . . 53 M HA . 51800 1 604 . 1 . 1 53 53 MET HB2 H 1 2.457 0.000 . 1 . . . . . 53 M HB2 . 51800 1 605 . 1 . 1 53 53 MET HB3 H 1 2.306 0.000 . 1 . . . . . 53 M HB3 . 51800 1 606 . 1 . 1 53 53 MET HG2 H 1 2.903 0.000 . 1 . . . . . 53 M HG2 . 51800 1 607 . 1 . 1 53 53 MET HG3 H 1 2.781 0.000 . 1 . . . . . 53 M HG3 . 51800 1 608 . 1 . 1 53 53 MET C C 13 173.400 0.000 . 1 . . . . . 53 M C . 51800 1 609 . 1 . 1 53 53 MET CA C 13 53.483 0.000 . 1 . . . . . 53 M CA . 51800 1 610 . 1 . 1 53 53 MET CB C 13 35.741 0.000 . 1 . . . . . 53 M CB . 51800 1 611 . 1 . 1 53 53 MET CG C 13 32.113 0.000 . 1 . . . . . 53 M CG . 51800 1 612 . 1 . 1 53 53 MET N N 15 115.383 0.000 . 1 . . . . . 53 M N . 51800 1 613 . 1 . 1 54 54 GLU H H 1 8.430 0.000 . 1 . . . . . 54 E HN . 51800 1 614 . 1 . 1 54 54 GLU HA H 1 5.032 0.000 . 1 . . . . . 54 E HA . 51800 1 615 . 1 . 1 54 54 GLU HB2 H 1 2.472 0.000 . 1 . . . . . 54 E HB2 . 51800 1 616 . 1 . 1 54 54 GLU HB3 H 1 2.452 0.000 . 1 . . . . . 54 E HB3 . 51800 1 617 . 1 . 1 54 54 GLU HG2 H 1 2.636 0.000 . 1 . . . . . 54 E HG2 . 51800 1 618 . 1 . 1 54 54 GLU HG3 H 1 2.616 0.000 . 1 . . . . . 54 E HG3 . 51800 1 619 . 1 . 1 54 54 GLU C C 13 176.267 0.000 . 1 . . . . . 54 E C . 51800 1 620 . 1 . 1 54 54 GLU CA C 13 55.048 0.000 . 1 . . . . . 54 E CA . 51800 1 621 . 1 . 1 54 54 GLU CB C 13 31.476 0.000 . 1 . . . . . 54 E CB . 51800 1 622 . 1 . 1 54 54 GLU CG C 13 36.333 0.000 . 1 . . . . . 54 E CG . 51800 1 623 . 1 . 1 54 54 GLU N N 15 120.240 0.000 . 1 . . . . . 54 E N . 51800 1 624 . 1 . 1 55 55 ILE H H 1 10.207 0.000 . 1 . . . . . 55 I HN . 51800 1 625 . 1 . 1 55 55 ILE CA C 13 59.205 0.000 . 1 . . . . . 55 I CA . 51800 1 626 . 1 . 1 55 55 ILE CB C 13 38.157 0.000 . 1 . . . . . 55 I CB . 51800 1 627 . 1 . 1 55 55 ILE N N 15 128.851 0.000 . 1 . . . . . 55 I N . 51800 1 628 . 1 . 1 56 56 PRO HA H 1 4.923 0.000 . 1 . . . . . 56 P HA . 51800 1 629 . 1 . 1 56 56 PRO HB2 H 1 2.497 0.000 . 1 . . . . . 56 P HB2 . 51800 1 630 . 1 . 1 56 56 PRO HB3 H 1 2.471 0.000 . 1 . . . . . 56 P HB3 . 51800 1 631 . 1 . 1 56 56 PRO HG2 H 1 2.317 0.000 . 1 . . . . . 56 P HG2 . 51800 1 632 . 1 . 1 56 56 PRO HG3 H 1 2.288 0.000 . 1 . . . . . 56 P HG3 . 51800 1 633 . 1 . 1 56 56 PRO HD2 H 1 2.946 0.000 . 1 . . . . . 56 P HD2 . 51800 1 634 . 1 . 1 56 56 PRO HD3 H 1 2.925 0.000 . 1 . . . . . 56 P HD3 . 51800 1 635 . 1 . 1 56 56 PRO C C 13 177.668 0.000 . 1 . . . . . 56 P C . 51800 1 636 . 1 . 1 56 56 PRO CA C 13 62.721 0.000 . 1 . . . . . 56 P CA . 51800 1 637 . 1 . 1 56 56 PRO CB C 13 32.884 0.000 . 1 . . . . . 56 P CB . 51800 1 638 . 1 . 1 56 56 PRO CG C 13 27.834 0.000 . 1 . . . . . 56 P CG . 51800 1 639 . 1 . 1 56 56 PRO CD C 13 51.329 0.000 . 1 . . . . . 56 P CD . 51800 1 640 . 1 . 1 57 57 ASP H H 1 8.952 0.000 . 1 . . . . . 57 D HN . 51800 1 641 . 1 . 1 57 57 ASP HA H 1 4.674 0.000 . 1 . . . . . 57 D HA . 51800 1 642 . 1 . 1 57 57 ASP HB2 H 1 3.130 0.000 . 1 . . . . . 57 D HB2 . 51800 1 643 . 1 . 1 57 57 ASP HB3 H 1 2.995 0.000 . 1 . . . . . 57 D HB3 . 51800 1 644 . 1 . 1 57 57 ASP C C 13 177.951 0.000 . 1 . . . . . 57 D C . 51800 1 645 . 1 . 1 57 57 ASP CA C 13 58.369 0.000 . 1 . . . . . 57 D CA . 51800 1 646 . 1 . 1 57 57 ASP CB C 13 40.111 0.000 . 1 . . . . . 57 D CB . 51800 1 647 . 1 . 1 57 57 ASP N N 15 125.194 0.000 . 1 . . . . . 57 D N . 51800 1 648 . 1 . 1 58 58 GLU H H 1 9.370 0.000 . 1 . . . . . 58 E HN . 51800 1 649 . 1 . 1 58 58 GLU HA H 1 4.501 0.000 . 1 . . . . . 58 E HA . 51800 1 650 . 1 . 1 58 58 GLU HB2 H 1 2.731 0.000 . 1 . . . . . 58 E HB2 . 51800 1 651 . 1 . 1 58 58 GLU HB3 H 1 2.681 0.000 . 1 . . . . . 58 E HB3 . 51800 1 652 . 1 . 1 58 58 GLU HG2 H 1 2.744 0.000 . 1 . . . . . 58 E HG2 . 51800 1 653 . 1 . 1 58 58 GLU HG3 H 1 2.925 0.000 . 1 . . . . . 58 E HG3 . 51800 1 654 . 1 . 1 58 58 GLU C C 13 178.507 0.000 . 1 . . . . . 58 E C . 51800 1 655 . 1 . 1 58 58 GLU CA C 13 59.284 0.000 . 1 . . . . . 58 E CA . 51800 1 656 . 1 . 1 58 58 GLU CB C 13 28.892 0.000 . 1 . . . . . 58 E CB . 51800 1 657 . 1 . 1 58 58 GLU CG C 13 36.356 0.000 . 1 . . . . . 58 E CG . 51800 1 658 . 1 . 1 58 58 GLU N N 15 116.732 0.000 . 1 . . . . . 58 E N . 51800 1 659 . 1 . 1 59 59 GLU H H 1 7.198 0.000 . 1 . . . . . 59 E HN . 51800 1 660 . 1 . 1 59 59 GLU HA H 1 4.651 0.000 . 1 . . . . . 59 E HA . 51800 1 661 . 1 . 1 59 59 GLU HB2 H 1 2.702 0.000 . 1 . . . . . 59 E HB2 . 51800 1 662 . 1 . 1 59 59 GLU HB3 H 1 2.663 0.000 . 1 . . . . . 59 E HB3 . 51800 1 663 . 1 . 1 59 59 GLU HG2 H 1 2.902 0.000 . 1 . . . . . 59 E HG2 . 51800 1 664 . 1 . 1 59 59 GLU HG3 H 1 2.878 0.000 . 1 . . . . . 59 E HG3 . 51800 1 665 . 1 . 1 59 59 GLU C C 13 179.001 0.000 . 1 . . . . . 59 E C . 51800 1 666 . 1 . 1 59 59 GLU CA C 13 57.215 0.000 . 1 . . . . . 59 E CA . 51800 1 667 . 1 . 1 59 59 GLU CB C 13 29.276 0.000 . 1 . . . . . 59 E CB . 51800 1 668 . 1 . 1 59 59 GLU CG C 13 35.827 0.000 . 1 . . . . . 59 E CG . 51800 1 669 . 1 . 1 59 59 GLU N N 15 116.095 0.000 . 1 . . . . . 59 E N . 51800 1 670 . 1 . 1 60 60 ALA H H 1 8.338 0.000 . 1 . . . . . 60 A HN . 51800 1 671 . 1 . 1 60 60 ALA HB1 H 1 1.786 0.000 . 1 . . . . . 60 A HB# . 51800 1 672 . 1 . 1 60 60 ALA HB2 H 1 1.786 0.000 . 1 . . . . . 60 A HB# . 51800 1 673 . 1 . 1 60 60 ALA HB3 H 1 1.786 0.000 . 1 . . . . . 60 A HB# . 51800 1 674 . 1 . 1 60 60 ALA C C 13 179.770 0.000 . 1 . . . . . 60 A C . 51800 1 675 . 1 . 1 60 60 ALA CA C 13 55.425 0.000 . 1 . . . . . 60 A CA . 51800 1 676 . 1 . 1 60 60 ALA CB C 13 18.375 0.000 . 1 . . . . . 60 A CB . 51800 1 677 . 1 . 1 60 60 ALA N N 15 123.939 0.000 . 1 . . . . . 60 A N . 51800 1 678 . 1 . 1 61 61 GLU H H 1 7.430 0.000 . 1 . . . . . 61 E HN . 51800 1 679 . 1 . 1 61 61 GLU HA H 1 4.378 0.000 . 1 . . . . . 61 E HA . 51800 1 680 . 1 . 1 61 61 GLU HB2 H 1 2.422 0.000 . 1 . . . . . 61 E HB2 . 51800 1 681 . 1 . 1 61 61 GLU HB3 H 1 2.393 0.000 . 1 . . . . . 61 E HB3 . 51800 1 682 . 1 . 1 61 61 GLU HG2 H 1 2.689 0.000 . 1 . . . . . 61 E HG2 . 51800 1 683 . 1 . 1 61 61 GLU HG3 H 1 2.710 0.000 . 1 . . . . . 61 E HG3 . 51800 1 684 . 1 . 1 61 61 GLU C C 13 176.761 0.000 . 1 . . . . . 61 E C . 51800 1 685 . 1 . 1 61 61 GLU CA C 13 57.890 0.000 . 1 . . . . . 61 E CA . 51800 1 686 . 1 . 1 61 61 GLU CB C 13 29.870 0.000 . 1 . . . . . 61 E CB . 51800 1 687 . 1 . 1 61 61 GLU CG C 13 35.961 0.000 . 1 . . . . . 61 E CG . 51800 1 688 . 1 . 1 61 61 GLU N N 15 113.206 0.000 . 1 . . . . . 61 E N . 51800 1 689 . 1 . 1 62 62 LYS H H 1 7.073 0.000 . 1 . . . . . 62 K HN . 51800 1 690 . 1 . 1 62 62 LYS HA H 1 4.674 0.000 . 1 . . . . . 62 K HA . 51800 1 691 . 1 . 1 62 62 LYS HB2 H 1 2.493 0.000 . 1 . . . . . 62 K HB2 . 51800 1 692 . 1 . 1 62 62 LYS HB3 H 1 2.300 0.000 . 1 . . . . . 62 K HB3 . 51800 1 693 . 1 . 1 62 62 LYS HG2 H 1 1.967 0.000 . 1 . . . . . 62 K HG2 . 51800 1 694 . 1 . 1 62 62 LYS HG3 H 1 1.817 0.000 . 1 . . . . . 62 K HG3 . 51800 1 695 . 1 . 1 62 62 LYS HD2 H 1 2.150 0.000 . 1 . . . . . 62 K HD2 . 51800 1 696 . 1 . 1 62 62 LYS HD3 H 1 2.116 0.000 . 1 . . . . . 62 K HD3 . 51800 1 697 . 1 . 1 62 62 LYS HE2 H 1 3.410 0.000 . 1 . . . . . 62 K HE2 . 51800 1 698 . 1 . 1 62 62 LYS HE3 H 1 3.419 0.000 . 1 . . . . . 62 K HE3 . 51800 1 699 . 1 . 1 62 62 LYS C C 13 176.661 0.000 . 1 . . . . . 62 K C . 51800 1 700 . 1 . 1 62 62 LYS CA C 13 55.922 0.000 . 1 . . . . . 62 K CA . 51800 1 701 . 1 . 1 62 62 LYS CB C 13 32.873 0.000 . 1 . . . . . 62 K CB . 51800 1 702 . 1 . 1 62 62 LYS CG C 13 25.303 0.000 . 1 . . . . . 62 K CG . 51800 1 703 . 1 . 1 62 62 LYS CD C 13 29.411 0.000 . 1 . . . . . 62 K CD . 51800 1 704 . 1 . 1 62 62 LYS CE C 13 42.152 0.000 . 1 . . . . . 62 K CE . 51800 1 705 . 1 . 1 62 62 LYS N N 15 114.657 0.000 . 1 . . . . . 62 K N . 51800 1 706 . 1 . 1 63 63 ILE H H 1 7.410 0.000 . 1 . . . . . 63 I HN . 51800 1 707 . 1 . 1 63 63 ILE HA H 1 4.385 0.000 . 1 . . . . . 63 I HA . 51800 1 708 . 1 . 1 63 63 ILE HB H 1 2.416 0.000 . 1 . . . . . 63 I HB . 51800 1 709 . 1 . 1 63 63 ILE HG12 H 1 1.275 0.000 . 1 . . . . . 63 I HG12 . 51800 1 710 . 1 . 1 63 63 ILE HG13 H 1 1.241 0.000 . 1 . . . . . 63 I HG13 . 51800 1 711 . 1 . 1 63 63 ILE HG21 H 1 0.681 0.000 . 1 . . . . . 63 I QG2 . 51800 1 712 . 1 . 1 63 63 ILE HG22 H 1 0.681 0.000 . 1 . . . . . 63 I QG2 . 51800 1 713 . 1 . 1 63 63 ILE HG23 H 1 0.681 0.000 . 1 . . . . . 63 I QG2 . 51800 1 714 . 1 . 1 63 63 ILE HD11 H 1 0.688 0.000 . 1 . . . . . 63 I QD1 . 51800 1 715 . 1 . 1 63 63 ILE HD12 H 1 0.688 0.000 . 1 . . . . . 63 I QD1 . 51800 1 716 . 1 . 1 63 63 ILE HD13 H 1 0.688 0.000 . 1 . . . . . 63 I QD1 . 51800 1 717 . 1 . 1 63 63 ILE C C 13 174.066 0.000 . 1 . . . . . 63 I C . 51800 1 718 . 1 . 1 63 63 ILE CA C 13 61.770 0.000 . 1 . . . . . 63 I CA . 51800 1 719 . 1 . 1 63 63 ILE CB C 13 36.467 0.000 . 1 . . . . . 63 I CB . 51800 1 720 . 1 . 1 63 63 ILE CG1 C 13 26.913 0.000 . 1 . . . . . 63 I CG1 . 51800 1 721 . 1 . 1 63 63 ILE CG2 C 13 17.394 0.000 . 1 . . . . . 63 I CG2 . 51800 1 722 . 1 . 1 63 63 ILE CD1 C 13 12.807 0.000 . 1 . . . . . 63 I CD1 . 51800 1 723 . 1 . 1 63 63 ILE N N 15 122.584 0.000 . 1 . . . . . 63 I N . 51800 1 724 . 1 . 1 64 64 THR H H 1 8.856 0.000 . 1 . . . . . 64 T HN . 51800 1 725 . 1 . 1 64 64 THR HA H 1 5.198 0.000 . 1 . . . . . 64 T HA . 51800 1 726 . 1 . 1 64 64 THR HB H 1 4.766 0.000 . 1 . . . . . 64 T HB . 51800 1 727 . 1 . 1 64 64 THR HG21 H 1 1.572 0.000 . 1 . . . . . 64 T QG2 . 51800 1 728 . 1 . 1 64 64 THR HG22 H 1 1.572 0.000 . 1 . . . . . 64 T QG2 . 51800 1 729 . 1 . 1 64 64 THR HG23 H 1 1.572 0.000 . 1 . . . . . 64 T QG2 . 51800 1 730 . 1 . 1 64 64 THR C C 13 175.142 0.000 . 1 . . . . . 64 T C . 51800 1 731 . 1 . 1 64 64 THR CA C 13 61.997 0.000 . 1 . . . . . 64 T CA . 51800 1 732 . 1 . 1 64 64 THR CB C 13 70.983 0.000 . 1 . . . . . 64 T CB . 51800 1 733 . 1 . 1 64 64 THR CG2 C 13 21.679 0.000 . 1 . . . . . 64 T CG2 . 51800 1 734 . 1 . 1 64 64 THR N N 15 115.045 0.000 . 1 . . . . . 64 T N . 51800 1 735 . 1 . 1 65 65 THR H H 1 7.476 0.000 . 1 . . . . . 65 T HN . 51800 1 736 . 1 . 1 65 65 THR HA H 1 5.219 0.000 . 1 . . . . . 65 T HA . 51800 1 737 . 1 . 1 65 65 THR HB H 1 4.450 0.000 . 1 . . . . . 65 T HB . 51800 1 738 . 1 . 1 65 65 THR HG21 H 1 1.351 0.000 . 1 . . . . . 65 T QG2 . 51800 1 739 . 1 . 1 65 65 THR HG22 H 1 1.351 0.000 . 1 . . . . . 65 T QG2 . 51800 1 740 . 1 . 1 65 65 THR HG23 H 1 1.351 0.000 . 1 . . . . . 65 T QG2 . 51800 1 741 . 1 . 1 65 65 THR C C 13 174.214 0.000 . 1 . . . . . 65 T C . 51800 1 742 . 1 . 1 65 65 THR CA C 13 57.840 0.000 . 1 . . . . . 65 T CA . 51800 1 743 . 1 . 1 65 65 THR CB C 13 73.522 0.000 . 1 . . . . . 65 T CB . 51800 1 744 . 1 . 1 65 65 THR CG2 C 13 21.047 0.000 . 1 . . . . . 65 T CG2 . 51800 1 745 . 1 . 1 65 65 THR N N 15 113.337 0.000 . 1 . . . . . 65 T N . 51800 1 746 . 1 . 1 66 66 VAL H H 1 7.999 0.000 . 1 . . . . . 66 V HN . 51800 1 747 . 1 . 1 66 66 VAL HA H 1 3.790 0.000 . 1 . . . . . 66 V HA . 51800 1 748 . 1 . 1 66 66 VAL HB H 1 1.359 0.000 . 1 . . . . . 66 V HB . 51800 1 749 . 1 . 1 66 66 VAL HG11 H 1 1.213 0.000 . 1 . . . . . 66 V QG1 . 51800 1 750 . 1 . 1 66 66 VAL HG12 H 1 1.213 0.000 . 1 . . . . . 66 V QG1 . 51800 1 751 . 1 . 1 66 66 VAL HG13 H 1 1.213 0.000 . 1 . . . . . 66 V QG1 . 51800 1 752 . 1 . 1 66 66 VAL HG21 H 1 1.185 0.000 . 1 . . . . . 66 V QG2 . 51800 1 753 . 1 . 1 66 66 VAL HG22 H 1 1.185 0.000 . 1 . . . . . 66 V QG2 . 51800 1 754 . 1 . 1 66 66 VAL HG23 H 1 1.185 0.000 . 1 . . . . . 66 V QG2 . 51800 1 755 . 1 . 1 66 66 VAL C C 13 178.328 0.000 . 1 . . . . . 66 V C . 51800 1 756 . 1 . 1 66 66 VAL CA C 13 67.350 0.000 . 1 . . . . . 66 V CA . 51800 1 757 . 1 . 1 66 66 VAL CB C 13 30.553 0.000 . 1 . . . . . 66 V CB . 51800 1 758 . 1 . 1 66 66 VAL CG1 C 13 23.476 0.000 . 1 . . . . . 66 V CG1 . 51800 1 759 . 1 . 1 66 66 VAL CG2 C 13 21.415 0.000 . 1 . . . . . 66 V CG2 . 51800 1 760 . 1 . 1 66 66 VAL N N 15 121.266 0.000 . 1 . . . . . 66 V N . 51800 1 761 . 1 . 1 67 67 GLN H H 1 8.683 0.000 . 1 . . . . . 67 Q HN . 51800 1 762 . 1 . 1 67 67 GLN HA H 1 4.121 0.000 . 1 . . . . . 67 Q HA . 51800 1 763 . 1 . 1 67 67 GLN HB2 H 1 2.621 0.000 . 1 . . . . . 67 Q HB2 . 51800 1 764 . 1 . 1 67 67 GLN HB3 H 1 2.597 0.000 . 1 . . . . . 67 Q HB3 . 51800 1 765 . 1 . 1 67 67 GLN HG2 H 1 2.731 0.000 . 1 . . . . . 67 Q HG2 . 51800 1 766 . 1 . 1 67 67 GLN HG3 H 1 2.701 0.000 . 1 . . . . . 67 Q HG3 . 51800 1 767 . 1 . 1 67 67 GLN C C 13 177.440 0.000 . 1 . . . . . 67 Q C . 51800 1 768 . 1 . 1 67 67 GLN CA C 13 58.154 0.000 . 1 . . . . . 67 Q CA . 51800 1 769 . 1 . 1 67 67 GLN CB C 13 28.871 0.000 . 1 . . . . . 67 Q CB . 51800 1 770 . 1 . 1 67 67 GLN CG C 13 33.275 0.000 . 1 . . . . . 67 Q CG . 51800 1 771 . 1 . 1 67 67 GLN N N 15 118.718 0.000 . 1 . . . . . 67 Q N . 51800 1 772 . 1 . 1 68 68 GLN H H 1 7.883 0.000 . 1 . . . . . 68 Q HN . 51800 1 773 . 1 . 1 68 68 GLN HA H 1 4.638 0.000 . 1 . . . . . 68 Q HA . 51800 1 774 . 1 . 1 68 68 GLN HB2 H 1 2.453 0.000 . 1 . . . . . 68 Q HB2 . 51800 1 775 . 1 . 1 68 68 GLN HB3 H 1 2.096 0.000 . 1 . . . . . 68 Q HB3 . 51800 1 776 . 1 . 1 68 68 GLN HG2 H 1 3.084 0.000 . 1 . . . . . 68 Q HG2 . 51800 1 777 . 1 . 1 68 68 GLN HG3 H 1 2.857 0.000 . 1 . . . . . 68 Q HG3 . 51800 1 778 . 1 . 1 68 68 GLN C C 13 179.757 0.000 . 1 . . . . . 68 Q C . 51800 1 779 . 1 . 1 68 68 GLN CA C 13 58.612 0.000 . 1 . . . . . 68 Q CA . 51800 1 780 . 1 . 1 68 68 GLN CB C 13 28.329 0.000 . 1 . . . . . 68 Q CB . 51800 1 781 . 1 . 1 68 68 GLN CG C 13 34.617 0.000 . 1 . . . . . 68 Q CG . 51800 1 782 . 1 . 1 68 68 GLN N N 15 116.397 0.000 . 1 . . . . . 68 Q N . 51800 1 783 . 1 . 1 69 69 ALA H H 1 8.018 0.000 . 1 . . . . . 69 A HN . 51800 1 784 . 1 . 1 69 69 ALA HA H 1 4.461 0.000 . 1 . . . . . 69 A HA . 51800 1 785 . 1 . 1 69 69 ALA HB1 H 1 2.005 0.000 . 1 . . . . . 69 A HB# . 51800 1 786 . 1 . 1 69 69 ALA HB2 H 1 2.005 0.000 . 1 . . . . . 69 A HB# . 51800 1 787 . 1 . 1 69 69 ALA HB3 H 1 2.005 0.000 . 1 . . . . . 69 A HB# . 51800 1 788 . 1 . 1 69 69 ALA C C 13 178.093 0.000 . 1 . . . . . 69 A C . 51800 1 789 . 1 . 1 69 69 ALA CA C 13 55.720 0.000 . 1 . . . . . 69 A CA . 51800 1 790 . 1 . 1 69 69 ALA CB C 13 17.850 0.000 . 1 . . . . . 69 A CB . 51800 1 791 . 1 . 1 69 69 ALA N N 15 123.775 0.000 . 1 . . . . . 69 A N . 51800 1 792 . 1 . 1 70 70 ILE H H 1 8.303 0.000 . 1 . . . . . 70 I HN . 51800 1 793 . 1 . 1 70 70 ILE HA H 1 3.800 0.000 . 1 . . . . . 70 I HA . 51800 1 794 . 1 . 1 70 70 ILE HB H 1 2.452 0.000 . 1 . . . . . 70 I HB . 51800 1 795 . 1 . 1 70 70 ILE HG12 H 1 1.256 0.000 . 1 . . . . . 70 I HG12 . 51800 1 796 . 1 . 1 70 70 ILE HG13 H 1 1.237 0.000 . 1 . . . . . 70 I HG13 . 51800 1 797 . 1 . 1 70 70 ILE C C 13 177.221 0.000 . 1 . . . . . 70 I C . 51800 1 798 . 1 . 1 70 70 ILE CA C 13 65.924 0.000 . 1 . . . . . 70 I CA . 51800 1 799 . 1 . 1 70 70 ILE CB C 13 38.116 0.000 . 1 . . . . . 70 I CB . 51800 1 800 . 1 . 1 70 70 ILE CG1 C 13 29.603 0.000 . 1 . . . . . 70 I CG1 . 51800 1 801 . 1 . 1 70 70 ILE CG2 C 13 16.992 0.000 . 1 . . . . . 70 I CG2 . 51800 1 802 . 1 . 1 70 70 ILE CD1 C 13 15.533 0.000 . 1 . . . . . 70 I CD1 . 51800 1 803 . 1 . 1 70 70 ILE N N 15 119.320 0.000 . 1 . . . . . 70 I N . 51800 1 804 . 1 . 1 71 71 ASP H H 1 9.019 0.000 . 1 . . . . . 71 D HN . 51800 1 805 . 1 . 1 71 71 ASP HA H 1 4.644 0.000 . 1 . . . . . 71 D HA . 51800 1 806 . 1 . 1 71 71 ASP HB2 H 1 3.043 0.000 . 1 . . . . . 71 D HB2 . 51800 1 807 . 1 . 1 71 71 ASP HB3 H 1 3.072 0.000 . 1 . . . . . 71 D HB3 . 51800 1 808 . 1 . 1 71 71 ASP C C 13 179.185 0.000 . 1 . . . . . 71 D C . 51800 1 809 . 1 . 1 71 71 ASP CA C 13 57.354 0.000 . 1 . . . . . 71 D CA . 51800 1 810 . 1 . 1 71 71 ASP CB C 13 39.813 0.000 . 1 . . . . . 71 D CB . 51800 1 811 . 1 . 1 71 71 ASP N N 15 119.175 0.000 . 1 . . . . . 71 D N . 51800 1 812 . 1 . 1 72 72 TYR H H 1 8.093 0.000 . 1 . . . . . 72 Y HN . 51800 1 813 . 1 . 1 72 72 TYR HA H 1 4.301 0.000 . 1 . . . . . 72 Y HA . 51800 1 814 . 1 . 1 72 72 TYR HB2 H 1 3.514 0.000 . 1 . . . . . 72 Y HB2 . 51800 1 815 . 1 . 1 72 72 TYR HB3 H 1 3.316 0.000 . 1 . . . . . 72 Y HB3 . 51800 1 816 . 1 . 1 72 72 TYR C C 13 178.681 0.000 . 1 . . . . . 72 Y C . 51800 1 817 . 1 . 1 72 72 TYR CA C 13 62.330 0.000 . 1 . . . . . 72 Y CA . 51800 1 818 . 1 . 1 72 72 TYR CB C 13 38.951 0.000 . 1 . . . . . 72 Y CB . 51800 1 819 . 1 . 1 72 72 TYR N N 15 121.713 0.000 . 1 . . . . . 72 Y N . 51800 1 820 . 1 . 1 73 73 ALA H H 1 8.239 0.000 . 1 . . . . . 73 A HN . 51800 1 821 . 1 . 1 73 73 ALA HA H 1 4.036 0.000 . 1 . . . . . 73 A HA . 51800 1 822 . 1 . 1 73 73 ALA HB1 H 1 0.911 0.000 . 1 . . . . . 73 A HB# . 51800 1 823 . 1 . 1 73 73 ALA HB2 H 1 0.911 0.000 . 1 . . . . . 73 A HB# . 51800 1 824 . 1 . 1 73 73 ALA HB3 H 1 0.911 0.000 . 1 . . . . . 73 A HB# . 51800 1 825 . 1 . 1 73 73 ALA C C 13 178.546 0.000 . 1 . . . . . 73 A C . 51800 1 826 . 1 . 1 73 73 ALA CA C 13 55.441 0.000 . 1 . . . . . 73 A CA . 51800 1 827 . 1 . 1 73 73 ALA CB C 13 16.409 0.000 . 1 . . . . . 73 A CB . 51800 1 828 . 1 . 1 73 73 ALA N N 15 122.436 0.000 . 1 . . . . . 73 A N . 51800 1 829 . 1 . 1 74 74 ARG H H 1 8.646 0.000 . 1 . . . . . 74 R HN . 51800 1 830 . 1 . 1 74 74 ARG HA H 1 4.113 0.000 . 1 . . . . . 74 R HA . 51800 1 831 . 1 . 1 74 74 ARG HB2 H 1 2.220 0.000 . 1 . . . . . 74 R HB2 . 51800 1 832 . 1 . 1 74 74 ARG HB3 H 1 2.232 0.000 . 1 . . . . . 74 R HB3 . 51800 1 833 . 1 . 1 74 74 ARG HG2 H 1 2.132 0.000 . 1 . . . . . 74 R HG2 . 51800 1 834 . 1 . 1 74 74 ARG HG3 H 1 2.111 0.000 . 1 . . . . . 74 R HG3 . 51800 1 835 . 1 . 1 74 74 ARG HD2 H 1 3.609 0.000 . 1 . . . . . 74 R HD2 . 51800 1 836 . 1 . 1 74 74 ARG HD3 H 1 3.647 0.000 . 1 . . . . . 74 R HD3 . 51800 1 837 . 1 . 1 74 74 ARG C C 13 177.891 0.000 . 1 . . . . . 74 R C . 51800 1 838 . 1 . 1 74 74 ARG CA C 13 59.899 0.000 . 1 . . . . . 74 R CA . 51800 1 839 . 1 . 1 74 74 ARG CB C 13 30.144 0.000 . 1 . . . . . 74 R CB . 51800 1 840 . 1 . 1 74 74 ARG CG C 13 28.629 0.000 . 1 . . . . . 74 R CG . 51800 1 841 . 1 . 1 74 74 ARG CD C 13 43.299 0.000 . 1 . . . . . 74 R CD . 51800 1 842 . 1 . 1 74 74 ARG N N 15 115.783 0.000 . 1 . . . . . 74 R N . 51800 1 843 . 1 . 1 75 75 ALA H H 1 7.284 0.000 . 1 . . . . . 75 A HN . 51800 1 844 . 1 . 1 75 75 ALA HA H 1 4.586 0.000 . 1 . . . . . 75 A HA . 51800 1 845 . 1 . 1 75 75 ALA HB1 H 1 1.677 0.000 . 1 . . . . . 75 A HB# . 51800 1 846 . 1 . 1 75 75 ALA HB2 H 1 1.677 0.000 . 1 . . . . . 75 A HB# . 51800 1 847 . 1 . 1 75 75 ALA HB3 H 1 1.677 0.000 . 1 . . . . . 75 A HB# . 51800 1 848 . 1 . 1 75 75 ALA C C 13 178.686 0.000 . 1 . . . . . 75 A C . 51800 1 849 . 1 . 1 75 75 ALA CA C 13 53.450 0.000 . 1 . . . . . 75 A CA . 51800 1 850 . 1 . 1 75 75 ALA CB C 13 19.127 0.000 . 1 . . . . . 75 A CB . 51800 1 851 . 1 . 1 75 75 ALA N N 15 116.730 0.000 . 1 . . . . . 75 A N . 51800 1 852 . 1 . 1 76 76 ASN H H 1 7.365 0.000 . 1 . . . . . 76 N HN . 51800 1 853 . 1 . 1 76 76 ASN HA H 1 5.139 0.000 . 1 . . . . . 76 N HA . 51800 1 854 . 1 . 1 76 76 ASN HB2 H 1 2.973 0.000 . 1 . . . . . 76 N HB2 . 51800 1 855 . 1 . 1 76 76 ASN HB3 H 1 2.657 0.000 . 1 . . . . . 76 N HB3 . 51800 1 856 . 1 . 1 76 76 ASN C C 13 174.054 0.000 . 1 . . . . . 76 N C . 51800 1 857 . 1 . 1 76 76 ASN CA C 13 54.303 0.000 . 1 . . . . . 76 N CA . 51800 1 858 . 1 . 1 76 76 ASN CB C 13 41.658 0.000 . 1 . . . . . 76 N CB . 51800 1 859 . 1 . 1 76 76 ASN N N 15 113.889 0.000 . 1 . . . . . 76 N N . 51800 1 860 . 1 . 1 77 77 VAL H H 1 7.810 0.000 . 1 . . . . . 77 V HN . 51800 1 861 . 1 . 1 77 77 VAL HA H 1 4.541 0.000 . 1 . . . . . 77 V HA . 51800 1 862 . 1 . 1 77 77 VAL HB H 1 2.711 0.000 . 1 . . . . . 77 V HB . 51800 1 863 . 1 . 1 77 77 VAL HG11 H 1 1.606 0.000 . 1 . . . . . 77 V QG1 . 51800 1 864 . 1 . 1 77 77 VAL HG12 H 1 1.606 0.000 . 1 . . . . . 77 V QG1 . 51800 1 865 . 1 . 1 77 77 VAL HG13 H 1 1.606 0.000 . 1 . . . . . 77 V QG1 . 51800 1 866 . 1 . 1 77 77 VAL HG21 H 1 1.434 0.000 . 1 . . . . . 77 V QG2 . 51800 1 867 . 1 . 1 77 77 VAL HG22 H 1 1.434 0.000 . 1 . . . . . 77 V QG2 . 51800 1 868 . 1 . 1 77 77 VAL HG23 H 1 1.434 0.000 . 1 . . . . . 77 V QG2 . 51800 1 869 . 1 . 1 77 77 VAL C C 13 174.910 0.000 . 1 . . . . . 77 V C . 51800 1 870 . 1 . 1 77 77 VAL CA C 13 62.877 0.000 . 1 . . . . . 77 V CA . 51800 1 871 . 1 . 1 77 77 VAL CB C 13 31.864 0.000 . 1 . . . . . 77 V CB . 51800 1 872 . 1 . 1 77 77 VAL CG1 C 13 22.523 0.000 . 1 . . . . . 77 V CG1 . 51800 1 873 . 1 . 1 77 77 VAL CG2 C 13 20.578 0.000 . 1 . . . . . 77 V CG2 . 51800 1 874 . 1 . 1 77 77 VAL N N 15 120.906 0.000 . 1 . . . . . 77 V N . 51800 1 875 . 1 . 1 78 78 LYS H H 1 8.357 0.000 . 1 . . . . . 78 K HN . 51800 1 876 . 1 . 1 78 78 LYS HA H 1 4.868 0.000 . 1 . . . . . 78 K HA . 51800 1 877 . 1 . 1 78 78 LYS HB2 H 1 2.320 0.000 . 1 . . . . . 78 K HB2 . 51800 1 878 . 1 . 1 78 78 LYS HB3 H 1 2.290 0.000 . 1 . . . . . 78 K HB3 . 51800 1 879 . 1 . 1 78 78 LYS HG2 H 1 1.961 0.000 . 1 . . . . . 78 K HG2 . 51800 1 880 . 1 . 1 78 78 LYS HG3 H 1 1.905 0.000 . 1 . . . . . 78 K HG3 . 51800 1 881 . 1 . 1 78 78 LYS HD2 H 1 2.164 0.000 . 1 . . . . . 78 K HD2 . 51800 1 882 . 1 . 1 78 78 LYS HD3 H 1 2.134 0.000 . 1 . . . . . 78 K HD3 . 51800 1 883 . 1 . 1 78 78 LYS HE2 H 1 3.482 0.000 . 1 . . . . . 78 K HE2 . 51800 1 884 . 1 . 1 78 78 LYS HE3 H 1 3.471 0.000 . 1 . . . . . 78 K HE3 . 51800 1 885 . 1 . 1 78 78 LYS C C 13 175.216 0.000 . 1 . . . . . 78 K C . 51800 1 886 . 1 . 1 78 78 LYS CA C 13 55.810 0.000 . 1 . . . . . 78 K CA . 51800 1 887 . 1 . 1 78 78 LYS CB C 13 33.421 0.000 . 1 . . . . . 78 K CB . 51800 1 888 . 1 . 1 78 78 LYS CG C 13 24.550 0.000 . 1 . . . . . 78 K CG . 51800 1 889 . 1 . 1 78 78 LYS CD C 13 28.903 0.000 . 1 . . . . . 78 K CD . 51800 1 890 . 1 . 1 78 78 LYS CE C 13 42.346 0.000 . 1 . . . . . 78 K CE . 51800 1 891 . 1 . 1 78 78 LYS N N 15 126.420 0.000 . 1 . . . . . 78 K N . 51800 1 892 . 1 . 1 79 79 ALA H H 1 7.952 0.000 . 1 . . . . . 79 A HN . 51800 1 893 . 1 . 1 79 79 ALA CA C 13 53.781 0.000 . 1 . . . . . 79 A CA . 51800 1 894 . 1 . 1 79 79 ALA CB C 13 20.491 0.000 . 1 . . . . . 79 A CB . 51800 1 895 . 1 . 1 79 79 ALA N N 15 131.560 0.000 . 1 . . . . . 79 A N . 51800 1 stop_ save_