data_25141 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25141 _Entry.Title ; Backbone chemical shift assignment of EL_LovR bound to magnesium chloride ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-11 _Entry.Accession_date 2014-08-11 _Entry.Last_release_date 2016-06-30 _Entry.Original_release_date 2016-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Victor Ocasio . J. . . 25141 2 Fernando Correa . . . . 25141 3 Kevin Gardner . H. . . 25141 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25141 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 232 25141 '15N chemical shifts' 70 25141 '1H chemical shifts' 70 25141 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-06-30 . original BMRB . 25141 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25140 'apo EL_LovR' 25141 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25141 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25629646 _Citation.Full_citation . _Citation.Title ; Ligand-induced folding of a two-component signaling receiver domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1353 _Citation.Page_last 1363 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Victor Ocasio . J. . . 25141 1 2 Fernando Correa . . . . 25141 1 3 Kevin Gardner . H. . . 25141 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25141 _Assembly.ID 1 _Assembly.Name EL_LovR _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit 1' 1 $entity A . yes native no yes . . . 25141 1 2 'MAGNESIUM ION' 2 $entity_MG A . no native no yes . . . 25141 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25141 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EL_LovR _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 ; GAMGMPKVLVLEDEPLIAMN LQYAFEDEGAEVVVAATCEQ ALKSLADNPIDVAVLDVNLG PKSHCGPVADALKQRAIPFI LHTGDLDRHGELLRKIDAPV MAKPADTSDVAKRALEMCGG DKEPA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 25141 1 2 . ALA . 25141 1 3 . MET . 25141 1 4 . GLY . 25141 1 5 . MET . 25141 1 6 . PRO . 25141 1 7 . LYS . 25141 1 8 . VAL . 25141 1 9 . LEU . 25141 1 10 . VAL . 25141 1 11 . LEU . 25141 1 12 . GLU . 25141 1 13 . ASP . 25141 1 14 . GLU . 25141 1 15 . PRO . 25141 1 16 . LEU . 25141 1 17 . ILE . 25141 1 18 . ALA . 25141 1 19 . MET . 25141 1 20 . ASN . 25141 1 21 . LEU . 25141 1 22 . GLN . 25141 1 23 . TYR . 25141 1 24 . ALA . 25141 1 25 . PHE . 25141 1 26 . GLU . 25141 1 27 . ASP . 25141 1 28 . GLU . 25141 1 29 . GLY . 25141 1 30 . ALA . 25141 1 31 . GLU . 25141 1 32 . VAL . 25141 1 33 . VAL . 25141 1 34 . VAL . 25141 1 35 . ALA . 25141 1 36 . ALA . 25141 1 37 . THR . 25141 1 38 . CYS . 25141 1 39 . GLU . 25141 1 40 . GLN . 25141 1 41 . ALA . 25141 1 42 . LEU . 25141 1 43 . LYS . 25141 1 44 . SER . 25141 1 45 . LEU . 25141 1 46 . ALA . 25141 1 47 . ASP . 25141 1 48 . ASN . 25141 1 49 . PRO . 25141 1 50 . ILE . 25141 1 51 . ASP . 25141 1 52 . VAL . 25141 1 53 . ALA . 25141 1 54 . VAL . 25141 1 55 . LEU . 25141 1 56 . ASP . 25141 1 57 . VAL . 25141 1 58 . ASN . 25141 1 59 . LEU . 25141 1 60 . GLY . 25141 1 61 . PRO . 25141 1 62 . LYS . 25141 1 63 . SER . 25141 1 64 . HIS . 25141 1 65 . CYS . 25141 1 66 . GLY . 25141 1 67 . PRO . 25141 1 68 . VAL . 25141 1 69 . ALA . 25141 1 70 . ASP . 25141 1 71 . ALA . 25141 1 72 . LEU . 25141 1 73 . LYS . 25141 1 74 . GLN . 25141 1 75 . ARG . 25141 1 76 . ALA . 25141 1 77 . ILE . 25141 1 78 . PRO . 25141 1 79 . PHE . 25141 1 80 . ILE . 25141 1 81 . LEU . 25141 1 82 . HIS . 25141 1 83 . THR . 25141 1 84 . GLY . 25141 1 85 . ASP . 25141 1 86 . LEU . 25141 1 87 . ASP . 25141 1 88 . ARG . 25141 1 89 . HIS . 25141 1 90 . GLY . 25141 1 91 . GLU . 25141 1 92 . LEU . 25141 1 93 . LEU . 25141 1 94 . ARG . 25141 1 95 . LYS . 25141 1 96 . ILE . 25141 1 97 . ASP . 25141 1 98 . ALA . 25141 1 99 . PRO . 25141 1 100 . VAL . 25141 1 101 . MET . 25141 1 102 . ALA . 25141 1 103 . LYS . 25141 1 104 . PRO . 25141 1 105 . ALA . 25141 1 106 . ASP . 25141 1 107 . THR . 25141 1 108 . SER . 25141 1 109 . ASP . 25141 1 110 . VAL . 25141 1 111 . ALA . 25141 1 112 . LYS . 25141 1 113 . ARG . 25141 1 114 . ALA . 25141 1 115 . LEU . 25141 1 116 . GLU . 25141 1 117 . MET . 25141 1 118 . CYS . 25141 1 119 . GLY . 25141 1 120 . GLY . 25141 1 121 . ASP . 25141 1 122 . LYS . 25141 1 123 . GLU . 25141 1 124 . PRO . 25141 1 125 . ALA . 25141 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25141 1 . ALA 2 2 25141 1 . MET 3 3 25141 1 . GLY 4 4 25141 1 . MET 5 5 25141 1 . PRO 6 6 25141 1 . LYS 7 7 25141 1 . VAL 8 8 25141 1 . LEU 9 9 25141 1 . VAL 10 10 25141 1 . LEU 11 11 25141 1 . GLU 12 12 25141 1 . ASP 13 13 25141 1 . GLU 14 14 25141 1 . PRO 15 15 25141 1 . LEU 16 16 25141 1 . ILE 17 17 25141 1 . ALA 18 18 25141 1 . MET 19 19 25141 1 . ASN 20 20 25141 1 . LEU 21 21 25141 1 . GLN 22 22 25141 1 . TYR 23 23 25141 1 . ALA 24 24 25141 1 . PHE 25 25 25141 1 . GLU 26 26 25141 1 . ASP 27 27 25141 1 . GLU 28 28 25141 1 . GLY 29 29 25141 1 . ALA 30 30 25141 1 . GLU 31 31 25141 1 . VAL 32 32 25141 1 . VAL 33 33 25141 1 . VAL 34 34 25141 1 . ALA 35 35 25141 1 . ALA 36 36 25141 1 . THR 37 37 25141 1 . CYS 38 38 25141 1 . GLU 39 39 25141 1 . GLN 40 40 25141 1 . ALA 41 41 25141 1 . LEU 42 42 25141 1 . LYS 43 43 25141 1 . SER 44 44 25141 1 . LEU 45 45 25141 1 . ALA 46 46 25141 1 . ASP 47 47 25141 1 . ASN 48 48 25141 1 . PRO 49 49 25141 1 . ILE 50 50 25141 1 . ASP 51 51 25141 1 . VAL 52 52 25141 1 . ALA 53 53 25141 1 . VAL 54 54 25141 1 . LEU 55 55 25141 1 . ASP 56 56 25141 1 . VAL 57 57 25141 1 . ASN 58 58 25141 1 . LEU 59 59 25141 1 . GLY 60 60 25141 1 . PRO 61 61 25141 1 . LYS 62 62 25141 1 . SER 63 63 25141 1 . HIS 64 64 25141 1 . CYS 65 65 25141 1 . GLY 66 66 25141 1 . PRO 67 67 25141 1 . VAL 68 68 25141 1 . ALA 69 69 25141 1 . ASP 70 70 25141 1 . ALA 71 71 25141 1 . LEU 72 72 25141 1 . LYS 73 73 25141 1 . GLN 74 74 25141 1 . ARG 75 75 25141 1 . ALA 76 76 25141 1 . ILE 77 77 25141 1 . PRO 78 78 25141 1 . PHE 79 79 25141 1 . ILE 80 80 25141 1 . LEU 81 81 25141 1 . HIS 82 82 25141 1 . THR 83 83 25141 1 . GLY 84 84 25141 1 . ASP 85 85 25141 1 . LEU 86 86 25141 1 . ASP 87 87 25141 1 . ARG 88 88 25141 1 . HIS 89 89 25141 1 . GLY 90 90 25141 1 . GLU 91 91 25141 1 . LEU 92 92 25141 1 . LEU 93 93 25141 1 . ARG 94 94 25141 1 . LYS 95 95 25141 1 . ILE 96 96 25141 1 . ASP 97 97 25141 1 . ALA 98 98 25141 1 . PRO 99 99 25141 1 . VAL 100 100 25141 1 . MET 101 101 25141 1 . ALA 102 102 25141 1 . LYS 103 103 25141 1 . PRO 104 104 25141 1 . ALA 105 105 25141 1 . ASP 106 106 25141 1 . THR 107 107 25141 1 . SER 108 108 25141 1 . ASP 109 109 25141 1 . VAL 110 110 25141 1 . ALA 111 111 25141 1 . LYS 112 112 25141 1 . ARG 113 113 25141 1 . ALA 114 114 25141 1 . LEU 115 115 25141 1 . GLU 116 116 25141 1 . MET 117 117 25141 1 . CYS 118 118 25141 1 . GLY 119 119 25141 1 . GLY 120 120 25141 1 . ASP 121 121 25141 1 . LYS 122 122 25141 1 . GLU 123 123 25141 1 . PRO 124 124 25141 1 . ALA 125 125 25141 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 25141 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 24.305 _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 'MAGNESIUM ION' BMRB 25141 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 25141 2 MG 'Three letter code' 25141 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 MG $chem_comp_MG 25141 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25141 _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 . 39960 organism . 'Erythrobacter litoralis' a-proteobacteria . . Bacteria . Erythrobacter litoralis HTCC2594 . . . . . . . . . . . . 25141 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25141 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pHis-parallel . . . 25141 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 25141 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 25141 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 25141 MG [Mg++] SMILES CACTVS 3.341 25141 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 25141 MG [Mg+2] SMILES ACDLabs 10.04 25141 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 25141 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25141 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 25141 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25141 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25141 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25141 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 25141 1 2 EL_LovR '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 500 . . uM . . . . 25141 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25141 1 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 25141 1 5 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 25141 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25141 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25141 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 25141 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 . M 25141 1 pH 7.5 . pH 25141 1 pressure 1 . atm 25141 1 temperature 273 . K 25141 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25141 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25141 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25141 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25141 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25141 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25141 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25141 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25141 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25141 3 'data analysis' 25141 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25141 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25141 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 25141 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25141 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25141 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25141 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25141 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25141 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25141 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25141 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25141 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25141 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25141 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCACB' . . . 25141 1 3 '3D CBCA(CO)NH' . . . 25141 1 4 '3D HNCO' . . . 25141 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA CA C 13 52.7552 0.3 . 1 . . . . 2 ALA CA . 25141 1 2 . 1 1 2 2 ALA CB C 13 19.4736 0.3 . 1 . . . . 2 ALA CB . 25141 1 3 . 1 1 2 2 ALA C C 13 177.8000 0.3 . 1 . . . . 2 ALA C . 25141 1 4 . 1 1 3 3 MET N N 15 119.3600 0.5 . 1 . . . . 3 MET N . 25141 1 5 . 1 1 3 3 MET H H 1 8.5700 0.03 . 1 . . . . 3 MET H . 25141 1 6 . 1 1 3 3 MET CA C 13 55.5437 0.3 . 1 . . . . 3 MET CA . 25141 1 7 . 1 1 3 3 MET CB C 13 32.8037 0.3 . 1 . . . . 3 MET CB . 25141 1 8 . 1 1 3 3 MET C C 13 176.6000 0.3 . 1 . . . . 3 MET C . 25141 1 9 . 1 1 4 4 GLY N N 15 110.1000 0.5 . 1 . . . . 4 GLY N . 25141 1 10 . 1 1 4 4 GLY H H 1 8.3700 0.03 . 1 . . . . 4 GLY H . 25141 1 11 . 1 1 4 4 GLY CA C 13 45.2669 0.3 . 1 . . . . 4 GLY CA . 25141 1 12 . 1 1 4 4 GLY C C 13 173.6000 0.3 . 1 . . . . 4 GLY C . 25141 1 13 . 1 1 5 5 MET N N 15 121.5400 0.5 . 1 . . . . 5 MET N . 25141 1 14 . 1 1 5 5 MET H H 1 8.2000 0.03 . 1 . . . . 5 MET H . 25141 1 15 . 1 1 5 5 MET CA C 13 53.6642 0.3 . 1 . . . . 5 MET CA . 25141 1 16 . 1 1 5 5 MET CB C 13 33.1390 0.3 . 1 . . . . 5 MET CB . 25141 1 17 . 1 1 6 6 PRO CA C 13 62.9690 0.3 . 1 . . . . 6 PRO CA . 25141 1 18 . 1 1 6 6 PRO CB C 13 32.4605 0.3 . 1 . . . . 6 PRO CB . 25141 1 19 . 1 1 6 6 PRO C C 13 174.5300 0.3 . 1 . . . . 6 PRO C . 25141 1 20 . 1 1 7 7 LYS N N 15 123.3500 0.5 . 1 . . . . 7 LYS N . 25141 1 21 . 1 1 7 7 LYS H H 1 9.6800 0.03 . 1 . . . . 7 LYS H . 25141 1 22 . 1 1 7 7 LYS CA C 13 54.9686 0.3 . 1 . . . . 7 LYS CA . 25141 1 23 . 1 1 7 7 LYS CB C 13 33.6722 0.3 . 1 . . . . 7 LYS CB . 25141 1 24 . 1 1 7 7 LYS C C 13 175.8900 0.3 . 1 . . . . 7 LYS C . 25141 1 25 . 1 1 8 8 VAL N N 15 125.8600 0.5 . 1 . . . . 8 VAL N . 25141 1 26 . 1 1 8 8 VAL H H 1 8.8500 0.03 . 1 . . . . 8 VAL H . 25141 1 27 . 1 1 8 8 VAL CA C 13 59.7552 0.3 . 1 . . . . 8 VAL CA . 25141 1 28 . 1 1 8 8 VAL CB C 13 34.9190 0.3 . 1 . . . . 8 VAL CB . 25141 1 29 . 1 1 11 11 LEU C C 13 174.5300 0.3 . 1 . . . . 11 LEU C . 25141 1 30 . 1 1 12 12 GLU N N 15 127.9700 0.5 . 1 . . . . 12 GLU N . 25141 1 31 . 1 1 12 12 GLU H H 1 8.5600 0.03 . 1 . . . . 12 GLU H . 25141 1 32 . 1 1 12 12 GLU CA C 13 56.6046 0.3 . 1 . . . . 12 GLU CA . 25141 1 33 . 1 1 12 12 GLU CB C 13 31.9425 0.3 . 1 . . . . 12 GLU CB . 25141 1 34 . 1 1 15 15 PRO CA C 13 65.4202 0.3 . 1 . . . . 15 PRO CA . 25141 1 35 . 1 1 15 15 PRO CB C 13 32.5400 0.3 . 1 . . . . 15 PRO CB . 25141 1 36 . 1 1 15 15 PRO C C 13 178.9700 0.3 . 1 . . . . 15 PRO C . 25141 1 37 . 1 1 16 16 LEU N N 15 118.1600 0.5 . 1 . . . . 16 LEU N . 25141 1 38 . 1 1 16 16 LEU H H 1 8.8900 0.03 . 1 . . . . 16 LEU H . 25141 1 39 . 1 1 16 16 LEU CA C 13 58.3500 0.3 . 1 . . . . 16 LEU CA . 25141 1 40 . 1 1 16 16 LEU CB C 13 41.7991 0.3 . 1 . . . . 16 LEU CB . 25141 1 41 . 1 1 16 16 LEU C C 13 179.3200 0.3 . 1 . . . . 16 LEU C . 25141 1 42 . 1 1 17 17 ILE N N 15 117.6400 0.5 . 1 . . . . 17 ILE N . 25141 1 43 . 1 1 17 17 ILE H H 1 6.8300 0.03 . 1 . . . . 17 ILE H . 25141 1 44 . 1 1 17 17 ILE CA C 13 63.7724 0.3 . 1 . . . . 17 ILE CA . 25141 1 45 . 1 1 17 17 ILE CB C 13 36.9394 0.3 . 1 . . . . 17 ILE CB . 25141 1 46 . 1 1 20 20 ASN CA C 13 56.1808 0.3 . 1 . . . . 20 ASN CA . 25141 1 47 . 1 1 20 20 ASN CB C 13 38.1171 0.3 . 1 . . . . 20 ASN CB . 25141 1 48 . 1 1 20 20 ASN C C 13 179.4900 0.3 . 1 . . . . 20 ASN C . 25141 1 49 . 1 1 21 21 LEU N N 15 121.6200 0.5 . 1 . . . . 21 LEU N . 25141 1 50 . 1 1 21 21 LEU H H 1 8.5800 0.03 . 1 . . . . 21 LEU H . 25141 1 51 . 1 1 21 21 LEU CA C 13 58.2881 0.3 . 1 . . . . 21 LEU CA . 25141 1 52 . 1 1 21 21 LEU CB C 13 42.5360 0.3 . 1 . . . . 21 LEU CB . 25141 1 53 . 1 1 22 22 GLN CA C 13 60.5676 0.3 . 1 . . . . 22 GLN CA . 25141 1 54 . 1 1 22 22 GLN CB C 13 27.1071 0.3 . 1 . . . . 22 GLN CB . 25141 1 55 . 1 1 22 22 GLN C C 13 178.0600 0.3 . 1 . . . . 22 GLN C . 25141 1 56 . 1 1 23 23 TYR N N 15 117.4100 0.5 . 1 . . . . 23 TYR N . 25141 1 57 . 1 1 23 23 TYR H H 1 8.4400 0.03 . 1 . . . . 23 TYR H . 25141 1 58 . 1 1 23 23 TYR CA C 13 59.4725 0.3 . 1 . . . . 23 TYR CA . 25141 1 59 . 1 1 23 23 TYR CB C 13 37.0355 0.3 . 1 . . . . 23 TYR CB . 25141 1 60 . 1 1 23 23 TYR C C 13 178.4400 0.3 . 1 . . . . 23 TYR C . 25141 1 61 . 1 1 24 24 ALA N N 15 121.3100 0.5 . 1 . . . . 24 ALA N . 25141 1 62 . 1 1 24 24 ALA H H 1 7.8000 0.03 . 1 . . . . 24 ALA H . 25141 1 63 . 1 1 24 24 ALA CA C 13 55.0983 0.3 . 1 . . . . 24 ALA CA . 25141 1 64 . 1 1 24 24 ALA CB C 13 18.2765 0.3 . 1 . . . . 24 ALA CB . 25141 1 65 . 1 1 24 24 ALA C C 13 180.8600 0.3 . 1 . . . . 24 ALA C . 25141 1 66 . 1 1 25 25 PHE N N 15 115.4700 0.5 . 1 . . . . 25 PHE N . 25141 1 67 . 1 1 25 25 PHE H H 1 8.3400 0.03 . 1 . . . . 25 PHE H . 25141 1 68 . 1 1 25 25 PHE CA C 13 63.4493 0.3 . 1 . . . . 25 PHE CA . 25141 1 69 . 1 1 25 25 PHE CB C 13 39.5109 0.3 . 1 . . . . 25 PHE CB . 25141 1 70 . 1 1 25 25 PHE C C 13 179.0600 0.3 . 1 . . . . 25 PHE C . 25141 1 71 . 1 1 26 26 GLU N N 15 121.1100 0.5 . 1 . . . . 26 GLU N . 25141 1 72 . 1 1 26 26 GLU H H 1 8.8300 0.03 . 1 . . . . 26 GLU H . 25141 1 73 . 1 1 26 26 GLU CA C 13 59.7502 0.3 . 1 . . . . 26 GLU CA . 25141 1 74 . 1 1 26 26 GLU CB C 13 29.0647 0.3 . 1 . . . . 26 GLU CB . 25141 1 75 . 1 1 26 26 GLU C C 13 181.6600 0.3 . 1 . . . . 26 GLU C . 25141 1 76 . 1 1 27 27 ASP N N 15 121.8300 0.5 . 1 . . . . 27 ASP N . 25141 1 77 . 1 1 27 27 ASP H H 1 8.4200 0.03 . 1 . . . . 27 ASP H . 25141 1 78 . 1 1 27 27 ASP CA C 13 56.7487 0.3 . 1 . . . . 27 ASP CA . 25141 1 79 . 1 1 27 27 ASP CB C 13 40.7895 0.3 . 1 . . . . 27 ASP CB . 25141 1 80 . 1 1 27 27 ASP C C 13 177.8900 0.3 . 1 . . . . 27 ASP C . 25141 1 81 . 1 1 28 28 GLU N N 15 115.7300 0.5 . 1 . . . . 28 GLU N . 25141 1 82 . 1 1 28 28 GLU H H 1 7.1700 0.03 . 1 . . . . 28 GLU H . 25141 1 83 . 1 1 28 28 GLU CA C 13 55.4581 0.3 . 1 . . . . 28 GLU CA . 25141 1 84 . 1 1 28 28 GLU CB C 13 30.3142 0.3 . 1 . . . . 28 GLU CB . 25141 1 85 . 1 1 29 29 GLY CA C 13 45.6377 0.3 . 1 . . . . 29 GLY CA . 25141 1 86 . 1 1 29 29 GLY C C 13 173.1300 0.3 . 1 . . . . 29 GLY C . 25141 1 87 . 1 1 30 30 ALA N N 15 120.9900 0.5 . 1 . . . . 30 ALA N . 25141 1 88 . 1 1 30 30 ALA H H 1 7.7500 0.03 . 1 . . . . 30 ALA H . 25141 1 89 . 1 1 30 30 ALA CA C 13 50.6248 0.3 . 1 . . . . 30 ALA CA . 25141 1 90 . 1 1 30 30 ALA CB C 13 21.9627 0.3 . 1 . . . . 30 ALA CB . 25141 1 91 . 1 1 30 30 ALA C C 13 175.8900 0.3 . 1 . . . . 30 ALA C . 25141 1 92 . 1 1 31 31 GLU N N 15 119.9500 0.5 . 1 . . . . 31 GLU N . 25141 1 93 . 1 1 31 31 GLU H H 1 8.6000 0.03 . 1 . . . . 31 GLU H . 25141 1 94 . 1 1 31 31 GLU CA C 13 55.1081 0.3 . 1 . . . . 31 GLU CA . 25141 1 95 . 1 1 31 31 GLU CB C 13 32.2188 0.3 . 1 . . . . 31 GLU CB . 25141 1 96 . 1 1 31 31 GLU C C 13 175.4300 0.3 . 1 . . . . 31 GLU C . 25141 1 97 . 1 1 32 32 VAL N N 15 123.0900 0.5 . 1 . . . . 32 VAL N . 25141 1 98 . 1 1 32 32 VAL H H 1 8.8600 0.03 . 1 . . . . 32 VAL H . 25141 1 99 . 1 1 32 32 VAL CA C 13 60.7996 0.3 . 1 . . . . 32 VAL CA . 25141 1 100 . 1 1 32 32 VAL CB C 13 34.9299 0.3 . 1 . . . . 32 VAL CB . 25141 1 101 . 1 1 32 32 VAL C C 13 175.2600 0.3 . 1 . . . . 32 VAL C . 25141 1 102 . 1 1 33 33 VAL N N 15 128.1000 0.5 . 1 . . . . 33 VAL N . 25141 1 103 . 1 1 33 33 VAL H H 1 9.0300 0.03 . 1 . . . . 33 VAL H . 25141 1 104 . 1 1 33 33 VAL CA C 13 61.0090 0.3 . 1 . . . . 33 VAL CA . 25141 1 105 . 1 1 33 33 VAL CB C 13 33.8427 0.3 . 1 . . . . 33 VAL CB . 25141 1 106 . 1 1 33 33 VAL C C 13 173.8800 0.3 . 1 . . . . 33 VAL C . 25141 1 107 . 1 1 34 34 VAL N N 15 126.3900 0.5 . 1 . . . . 34 VAL N . 25141 1 108 . 1 1 34 34 VAL H H 1 8.5600 0.03 . 1 . . . . 34 VAL H . 25141 1 109 . 1 1 34 34 VAL CA C 13 61.2804 0.3 . 1 . . . . 34 VAL CA . 25141 1 110 . 1 1 34 34 VAL CB C 13 33.1740 0.3 . 1 . . . . 34 VAL CB . 25141 1 111 . 1 1 34 34 VAL C C 13 175.1300 0.3 . 1 . . . . 34 VAL C . 25141 1 112 . 1 1 35 35 ALA N N 15 130.0000 0.5 . 1 . . . . 35 ALA N . 25141 1 113 . 1 1 35 35 ALA H H 1 9.3600 0.03 . 1 . . . . 35 ALA H . 25141 1 114 . 1 1 35 35 ALA CA C 13 50.1132 0.3 . 1 . . . . 35 ALA CA . 25141 1 115 . 1 1 35 35 ALA CB C 13 22.7656 0.3 . 1 . . . . 35 ALA CB . 25141 1 116 . 1 1 35 35 ALA C C 13 176.6100 0.3 . 1 . . . . 35 ALA C . 25141 1 117 . 1 1 36 36 ALA N N 15 121.1500 0.5 . 1 . . . . 36 ALA N . 25141 1 118 . 1 1 36 36 ALA H H 1 8.5400 0.03 . 1 . . . . 36 ALA H . 25141 1 119 . 1 1 36 36 ALA CA C 13 52.6850 0.3 . 1 . . . . 36 ALA CA . 25141 1 120 . 1 1 36 36 ALA CB C 13 19.3080 0.3 . 1 . . . . 36 ALA CB . 25141 1 121 . 1 1 36 36 ALA C C 13 176.6100 0.3 . 1 . . . . 36 ALA C . 25141 1 122 . 1 1 37 37 THR N N 15 102.8000 0.5 . 1 . . . . 37 THR N . 25141 1 123 . 1 1 37 37 THR H H 1 7.0160 0.03 . 1 . . . . 37 THR H . 25141 1 124 . 1 1 37 37 THR CA C 13 57.6100 0.3 . 1 . . . . 37 THR CA . 25141 1 125 . 1 1 37 37 THR CB C 13 72.9800 0.3 . 1 . . . . 37 THR CB . 25141 1 126 . 1 1 38 38 CYS CA C 13 63.0297 0.3 . 1 . . . . 38 CYS CA . 25141 1 127 . 1 1 38 38 CYS CB C 13 26.3964 0.3 . 1 . . . . 38 CYS CB . 25141 1 128 . 1 1 38 38 CYS C C 13 175.9800 0.3 . 1 . . . . 38 CYS C . 25141 1 129 . 1 1 39 39 GLU N N 15 118.5300 0.5 . 1 . . . . 39 GLU N . 25141 1 130 . 1 1 39 39 GLU H H 1 8.9800 0.03 . 1 . . . . 39 GLU H . 25141 1 131 . 1 1 39 39 GLU CA C 13 60.6165 0.3 . 1 . . . . 39 GLU CA . 25141 1 132 . 1 1 39 39 GLU CB C 13 28.9849 0.3 . 1 . . . . 39 GLU CB . 25141 1 133 . 1 1 39 39 GLU C C 13 179.4700 0.3 . 1 . . . . 39 GLU C . 25141 1 134 . 1 1 40 40 GLN N N 15 118.6100 0.5 . 1 . . . . 40 GLN N . 25141 1 135 . 1 1 40 40 GLN H H 1 7.8500 0.03 . 1 . . . . 40 GLN H . 25141 1 136 . 1 1 40 40 GLN CA C 13 58.2800 0.3 . 1 . . . . 40 GLN CA . 25141 1 137 . 1 1 40 40 GLN CB C 13 28.9000 0.3 . 1 . . . . 40 GLN CB . 25141 1 138 . 1 1 41 41 ALA CA C 13 55.2174 0.3 . 1 . . . . 41 ALA CA . 25141 1 139 . 1 1 41 41 ALA CB C 13 19.5919 0.3 . 1 . . . . 41 ALA CB . 25141 1 140 . 1 1 41 41 ALA C C 13 178.4100 0.3 . 1 . . . . 41 ALA C . 25141 1 141 . 1 1 42 42 LEU N N 15 116.8000 0.5 . 1 . . . . 42 LEU N . 25141 1 142 . 1 1 42 42 LEU H H 1 8.4500 0.03 . 1 . . . . 42 LEU H . 25141 1 143 . 1 1 42 42 LEU CA C 13 58.0496 0.3 . 1 . . . . 42 LEU CA . 25141 1 144 . 1 1 42 42 LEU CB C 13 41.0650 0.3 . 1 . . . . 42 LEU CB . 25141 1 145 . 1 1 42 42 LEU C C 13 180.0600 0.3 . 1 . . . . 42 LEU C . 25141 1 146 . 1 1 43 43 LYS N N 15 121.0200 0.5 . 1 . . . . 43 LYS N . 25141 1 147 . 1 1 43 43 LYS H H 1 7.5800 0.03 . 1 . . . . 43 LYS H . 25141 1 148 . 1 1 43 43 LYS CA C 13 59.2237 0.3 . 1 . . . . 43 LYS CA . 25141 1 149 . 1 1 43 43 LYS CB C 13 32.1255 0.3 . 1 . . . . 43 LYS CB . 25141 1 150 . 1 1 43 43 LYS C C 13 178.4900 0.3 . 1 . . . . 43 LYS C . 25141 1 151 . 1 1 44 44 SER N N 15 115.1200 0.5 . 1 . . . . 44 SER N . 25141 1 152 . 1 1 44 44 SER H H 1 8.1500 0.03 . 1 . . . . 44 SER H . 25141 1 153 . 1 1 44 44 SER CA C 13 59.2194 0.3 . 1 . . . . 44 SER CA . 25141 1 154 . 1 1 44 44 SER CB C 13 62.8620 0.3 . 1 . . . . 44 SER CB . 25141 1 155 . 1 1 44 44 SER C C 13 176.4200 0.3 . 1 . . . . 44 SER C . 25141 1 156 . 1 1 45 45 LEU N N 15 119.9600 0.5 . 1 . . . . 45 LEU N . 25141 1 157 . 1 1 45 45 LEU H H 1 8.0400 0.03 . 1 . . . . 45 LEU H . 25141 1 158 . 1 1 45 45 LEU CA C 13 56.7404 0.3 . 1 . . . . 45 LEU CA . 25141 1 159 . 1 1 45 45 LEU CB C 13 42.3379 0.3 . 1 . . . . 45 LEU CB . 25141 1 160 . 1 1 45 45 LEU C C 13 177.2400 0.3 . 1 . . . . 45 LEU C . 25141 1 161 . 1 1 46 46 ALA N N 15 119.9300 0.5 . 1 . . . . 46 ALA N . 25141 1 162 . 1 1 46 46 ALA H H 1 7.3700 0.03 . 1 . . . . 46 ALA H . 25141 1 163 . 1 1 46 46 ALA CA C 13 54.1950 0.3 . 1 . . . . 46 ALA CA . 25141 1 164 . 1 1 46 46 ALA CB C 13 18.2904 0.3 . 1 . . . . 46 ALA CB . 25141 1 165 . 1 1 46 46 ALA C C 13 179.3300 0.3 . 1 . . . . 46 ALA C . 25141 1 166 . 1 1 47 47 ASP N N 15 115.1800 0.5 . 1 . . . . 47 ASP N . 25141 1 167 . 1 1 47 47 ASP H H 1 7.5900 0.03 . 1 . . . . 47 ASP H . 25141 1 168 . 1 1 47 47 ASP CA C 13 55.1278 0.3 . 1 . . . . 47 ASP CA . 25141 1 169 . 1 1 47 47 ASP CB C 13 42.4124 0.3 . 1 . . . . 47 ASP CB . 25141 1 170 . 1 1 47 47 ASP C C 13 175.9200 0.3 . 1 . . . . 47 ASP C . 25141 1 171 . 1 1 48 48 ASN N N 15 116.8900 0.5 . 1 . . . . 48 ASN N . 25141 1 172 . 1 1 48 48 ASN H H 1 7.7100 0.03 . 1 . . . . 48 ASN H . 25141 1 173 . 1 1 48 48 ASN CA C 13 51.1295 0.3 . 1 . . . . 48 ASN CA . 25141 1 174 . 1 1 48 48 ASN CB C 13 42.4534 0.3 . 1 . . . . 48 ASN CB . 25141 1 175 . 1 1 49 49 PRO CA C 13 62.0576 0.3 . 1 . . . . 49 PRO CA . 25141 1 176 . 1 1 49 49 PRO CB C 13 30.0104 0.3 . 1 . . . . 49 PRO CB . 25141 1 177 . 1 1 49 49 PRO C C 13 174.8600 0.3 . 1 . . . . 49 PRO C . 25141 1 178 . 1 1 50 50 ILE N N 15 122.4700 0.5 . 1 . . . . 50 ILE N . 25141 1 179 . 1 1 50 50 ILE H H 1 7.4200 0.03 . 1 . . . . 50 ILE H . 25141 1 180 . 1 1 50 50 ILE CA C 13 58.4251 0.3 . 1 . . . . 50 ILE CA . 25141 1 181 . 1 1 50 50 ILE CB C 13 38.7702 0.3 . 1 . . . . 50 ILE CB . 25141 1 182 . 1 1 50 50 ILE C C 13 174.8400 0.3 . 1 . . . . 50 ILE C . 25141 1 183 . 1 1 51 51 ASP N N 15 123.7900 0.5 . 1 . . . . 51 ASP N . 25141 1 184 . 1 1 51 51 ASP H H 1 9.3100 0.03 . 1 . . . . 51 ASP H . 25141 1 185 . 1 1 51 51 ASP CA C 13 56.8604 0.3 . 1 . . . . 51 ASP CA . 25141 1 186 . 1 1 51 51 ASP CB C 13 44.4167 0.3 . 1 . . . . 51 ASP CB . 25141 1 187 . 1 1 51 51 ASP C C 13 175.0900 0.3 . 1 . . . . 51 ASP C . 25141 1 188 . 1 1 52 52 VAL N N 15 114.3900 0.5 . 1 . . . . 52 VAL N . 25141 1 189 . 1 1 52 52 VAL H H 1 7.5700 0.03 . 1 . . . . 52 VAL H . 25141 1 190 . 1 1 52 52 VAL CA C 13 59.9174 0.3 . 1 . . . . 52 VAL CA . 25141 1 191 . 1 1 52 52 VAL CB C 13 32.8740 0.3 . 1 . . . . 52 VAL CB . 25141 1 192 . 1 1 52 52 VAL C C 13 171.2100 0.3 . 1 . . . . 52 VAL C . 25141 1 193 . 1 1 53 53 ALA N N 15 124.6174 0.5 . 1 . . . . 53 ALA N . 25141 1 194 . 1 1 53 53 ALA H H 1 7.7850 0.03 . 1 . . . . 53 ALA H . 25141 1 195 . 1 1 53 53 ALA CA C 13 49.8524 0.3 . 1 . . . . 53 ALA CA . 25141 1 196 . 1 1 53 53 ALA CB C 13 25.8039 0.3 . 1 . . . . 53 ALA CB . 25141 1 197 . 1 1 53 53 ALA C C 13 175.1600 0.3 . 1 . . . . 53 ALA C . 25141 1 198 . 1 1 54 54 VAL N N 15 118.8200 0.5 . 1 . . . . 54 VAL N . 25141 1 199 . 1 1 54 54 VAL H H 1 8.7000 0.03 . 1 . . . . 54 VAL H . 25141 1 200 . 1 1 54 54 VAL CA C 13 61.5051 0.3 . 1 . . . . 54 VAL CA . 25141 1 201 . 1 1 54 54 VAL CB C 13 34.8124 0.3 . 1 . . . . 54 VAL CB . 25141 1 202 . 1 1 54 54 VAL C C 13 174.1900 0.3 . 1 . . . . 54 VAL C . 25141 1 203 . 1 1 55 55 LEU N N 15 124.7700 0.5 . 1 . . . . 55 LEU N . 25141 1 204 . 1 1 55 55 LEU H H 1 9.1800 0.03 . 1 . . . . 55 LEU H . 25141 1 205 . 1 1 55 55 LEU CA C 13 53.4626 0.3 . 1 . . . . 55 LEU CA . 25141 1 206 . 1 1 55 55 LEU CB C 13 43.0626 0.3 . 1 . . . . 55 LEU CB . 25141 1 207 . 1 1 59 59 LEU C C 13 175.7700 0.3 . 1 . . . . 59 LEU C . 25141 1 208 . 1 1 60 60 GLY N N 15 108.7800 0.5 . 1 . . . . 60 GLY N . 25141 1 209 . 1 1 60 60 GLY H H 1 7.8900 0.03 . 1 . . . . 60 GLY H . 25141 1 210 . 1 1 60 60 GLY CA C 13 44.6511 0.3 . 1 . . . . 60 GLY CA . 25141 1 211 . 1 1 61 61 PRO CA C 13 64.8891 0.3 . 1 . . . . 61 PRO CA . 25141 1 212 . 1 1 61 61 PRO CB C 13 32.0304 0.3 . 1 . . . . 61 PRO CB . 25141 1 213 . 1 1 61 61 PRO C C 13 177.9000 0.3 . 1 . . . . 61 PRO C . 25141 1 214 . 1 1 62 62 LYS N N 15 115.9700 0.5 . 1 . . . . 62 LYS N . 25141 1 215 . 1 1 62 62 LYS H H 1 8.5900 0.03 . 1 . . . . 62 LYS H . 25141 1 216 . 1 1 67 67 PRO CA C 13 65.3404 0.3 . 1 . . . . 67 PRO CA . 25141 1 217 . 1 1 67 67 PRO CB C 13 33.0343 0.3 . 1 . . . . 67 PRO CB . 25141 1 218 . 1 1 67 67 PRO C C 13 179.8300 0.3 . 1 . . . . 67 PRO C . 25141 1 219 . 1 1 68 68 VAL N N 15 116.3800 0.5 . 1 . . . . 68 VAL N . 25141 1 220 . 1 1 68 68 VAL H H 1 7.4000 0.03 . 1 . . . . 68 VAL H . 25141 1 221 . 1 1 68 68 VAL CA C 13 64.9996 0.3 . 1 . . . . 68 VAL CA . 25141 1 222 . 1 1 68 68 VAL CB C 13 31.3761 0.3 . 1 . . . . 68 VAL CB . 25141 1 223 . 1 1 68 68 VAL C C 13 176.3400 0.3 . 1 . . . . 68 VAL C . 25141 1 224 . 1 1 69 69 ALA N N 15 122.6600 0.5 . 1 . . . . 69 ALA N . 25141 1 225 . 1 1 69 69 ALA H H 1 7.8600 0.03 . 1 . . . . 69 ALA H . 25141 1 226 . 1 1 69 69 ALA CA C 13 55.1620 0.3 . 1 . . . . 69 ALA CA . 25141 1 227 . 1 1 69 69 ALA CB C 13 18.3124 0.3 . 1 . . . . 69 ALA CB . 25141 1 228 . 1 1 69 69 ALA C C 13 179.1700 0.3 . 1 . . . . 69 ALA C . 25141 1 229 . 1 1 70 70 ASP N N 15 116.7100 0.5 . 1 . . . . 70 ASP N . 25141 1 230 . 1 1 70 70 ASP H H 1 8.3500 0.03 . 1 . . . . 70 ASP H . 25141 1 231 . 1 1 70 70 ASP CA C 13 57.5101 0.3 . 1 . . . . 70 ASP CA . 25141 1 232 . 1 1 70 70 ASP CB C 13 40.5852 0.3 . 1 . . . . 70 ASP CB . 25141 1 233 . 1 1 70 70 ASP C C 13 178.3300 0.3 . 1 . . . . 70 ASP C . 25141 1 234 . 1 1 71 71 ALA N N 15 122.7300 0.5 . 1 . . . . 71 ALA N . 25141 1 235 . 1 1 71 71 ALA H H 1 7.1700 0.03 . 1 . . . . 71 ALA H . 25141 1 236 . 1 1 71 71 ALA CA C 13 55.0313 0.3 . 1 . . . . 71 ALA CA . 25141 1 237 . 1 1 71 71 ALA CB C 13 18.6914 0.3 . 1 . . . . 71 ALA CB . 25141 1 238 . 1 1 71 71 ALA C C 13 180.6900 0.3 . 1 . . . . 71 ALA C . 25141 1 239 . 1 1 72 72 LEU N N 15 119.2300 0.5 . 1 . . . . 72 LEU N . 25141 1 240 . 1 1 72 72 LEU H H 1 8.2300 0.03 . 1 . . . . 72 LEU H . 25141 1 241 . 1 1 73 73 LYS C C 13 178.5400 0.3 . 1 . . . . 73 LYS C . 25141 1 242 . 1 1 74 74 GLN N N 15 118.9100 0.5 . 1 . . . . 74 GLN N . 25141 1 243 . 1 1 74 74 GLN H H 1 8.0400 0.03 . 1 . . . . 74 GLN H . 25141 1 244 . 1 1 74 74 GLN CA C 13 58.8183 0.3 . 1 . . . . 74 GLN CA . 25141 1 245 . 1 1 74 74 GLN CB C 13 28.5862 0.3 . 1 . . . . 74 GLN CB . 25141 1 246 . 1 1 74 74 GLN C C 13 177.6000 0.3 . 1 . . . . 74 GLN C . 25141 1 247 . 1 1 75 75 ARG N N 15 116.7200 0.5 . 1 . . . . 75 ARG N . 25141 1 248 . 1 1 75 75 ARG H H 1 7.2200 0.03 . 1 . . . . 75 ARG H . 25141 1 249 . 1 1 75 75 ARG CA C 13 55.9069 0.3 . 1 . . . . 75 ARG CA . 25141 1 250 . 1 1 75 75 ARG CB C 13 31.8401 0.3 . 1 . . . . 75 ARG CB . 25141 1 251 . 1 1 75 75 ARG C C 13 174.3000 0.3 . 1 . . . . 75 ARG C . 25141 1 252 . 1 1 76 76 ALA N N 15 122.1200 0.5 . 1 . . . . 76 ALA N . 25141 1 253 . 1 1 76 76 ALA H H 1 8.0500 0.03 . 1 . . . . 76 ALA H . 25141 1 254 . 1 1 76 76 ALA CA C 13 53.0758 0.3 . 1 . . . . 76 ALA CA . 25141 1 255 . 1 1 76 76 ALA CB C 13 16.6130 0.3 . 1 . . . . 76 ALA CB . 25141 1 256 . 1 1 78 78 PRO CA C 13 62.7213 0.3 . 1 . . . . 78 PRO CA . 25141 1 257 . 1 1 78 78 PRO CB C 13 32.8514 0.3 . 1 . . . . 78 PRO CB . 25141 1 258 . 1 1 78 78 PRO C C 13 174.7300 0.3 . 1 . . . . 78 PRO C . 25141 1 259 . 1 1 79 79 PHE N N 15 110.0315 0.5 . 1 . . . . 79 PHE N . 25141 1 260 . 1 1 79 79 PHE H H 1 7.5531 0.03 . 1 . . . . 79 PHE H . 25141 1 261 . 1 1 79 79 PHE CA C 13 55.5560 0.3 . 1 . . . . 79 PHE CA . 25141 1 262 . 1 1 79 79 PHE CB C 13 42.4121 0.3 . 1 . . . . 79 PHE CB . 25141 1 263 . 1 1 79 79 PHE C C 13 172.7000 0.3 . 1 . . . . 79 PHE C . 25141 1 264 . 1 1 80 80 ILE N N 15 115.4500 0.5 . 1 . . . . 80 ILE N . 25141 1 265 . 1 1 80 80 ILE H H 1 8.0700 0.03 . 1 . . . . 80 ILE H . 25141 1 266 . 1 1 80 80 ILE CA C 13 59.0133 0.3 . 1 . . . . 80 ILE CA . 25141 1 267 . 1 1 80 80 ILE CB C 13 43.2167 0.3 . 1 . . . . 80 ILE CB . 25141 1 268 . 1 1 80 80 ILE C C 13 174.6000 0.3 . 1 . . . . 80 ILE C . 25141 1 269 . 1 1 81 81 LEU N N 15 125.0000 0.5 . 1 . . . . 81 LEU N . 25141 1 270 . 1 1 81 81 LEU H H 1 8.9400 0.03 . 1 . . . . 81 LEU H . 25141 1 271 . 1 1 81 81 LEU CA C 13 53.4276 0.3 . 1 . . . . 81 LEU CA . 25141 1 272 . 1 1 81 81 LEU CB C 13 43.1740 0.3 . 1 . . . . 81 LEU CB . 25141 1 273 . 1 1 86 86 LEU C C 13 178.6100 0.3 . 1 . . . . 86 LEU C . 25141 1 274 . 1 1 87 87 ASP N N 15 117.1000 0.5 . 1 . . . . 87 ASP N . 25141 1 275 . 1 1 87 87 ASP H H 1 8.3200 0.03 . 1 . . . . 87 ASP H . 25141 1 276 . 1 1 87 87 ASP CA C 13 55.9066 0.3 . 1 . . . . 87 ASP CA . 25141 1 277 . 1 1 87 87 ASP CB C 13 40.5852 0.3 . 1 . . . . 87 ASP CB . 25141 1 278 . 1 1 89 89 HIS C C 13 175.8660 0.3 . 1 . . . . 89 HIS C . 25141 1 279 . 1 1 90 90 GLY N N 15 108.1500 0.5 . 1 . . . . 90 GLY N . 25141 1 280 . 1 1 90 90 GLY H H 1 7.9100 0.03 . 1 . . . . 90 GLY H . 25141 1 281 . 1 1 90 90 GLY CA C 13 48.1576 0.3 . 1 . . . . 90 GLY CA . 25141 1 282 . 1 1 92 92 LEU C C 13 178.6600 0.3 . 1 . . . . 92 LEU C . 25141 1 283 . 1 1 93 93 LEU N N 15 116.9700 0.5 . 1 . . . . 93 LEU N . 25141 1 284 . 1 1 93 93 LEU H H 1 8.1500 0.03 . 1 . . . . 93 LEU H . 25141 1 285 . 1 1 93 93 LEU CA C 13 57.7968 0.3 . 1 . . . . 93 LEU CA . 25141 1 286 . 1 1 93 93 LEU CB C 13 40.6148 0.3 . 1 . . . . 93 LEU CB . 25141 1 287 . 1 1 94 94 ARG CA C 13 58.2869 0.3 . 1 . . . . 94 ARG CA . 25141 1 288 . 1 1 94 94 ARG CB C 13 30.4104 0.3 . 1 . . . . 94 ARG CB . 25141 1 289 . 1 1 94 94 ARG C C 13 177.8100 0.3 . 1 . . . . 94 ARG C . 25141 1 290 . 1 1 95 95 LYS N N 15 118.2700 0.5 . 1 . . . . 95 LYS N . 25141 1 291 . 1 1 95 95 LYS H H 1 7.6300 0.03 . 1 . . . . 95 LYS H . 25141 1 292 . 1 1 95 95 LYS CA C 13 57.6608 0.3 . 1 . . . . 95 LYS CA . 25141 1 293 . 1 1 95 95 LYS CB C 13 32.9060 0.3 . 1 . . . . 95 LYS CB . 25141 1 294 . 1 1 99 99 PRO C C 13 179.1400 0.3 . 1 . . . . 99 PRO C . 25141 1 295 . 1 1 100 100 VAL N N 15 120.4900 0.5 . 1 . . . . 100 VAL N . 25141 1 296 . 1 1 100 100 VAL H H 1 8.2900 0.03 . 1 . . . . 100 VAL H . 25141 1 297 . 1 1 100 100 VAL CA C 13 60.4047 0.3 . 1 . . . . 100 VAL CA . 25141 1 298 . 1 1 100 100 VAL CB C 13 34.9997 0.3 . 1 . . . . 100 VAL CB . 25141 1 299 . 1 1 100 100 VAL C C 13 176.6900 0.3 . 1 . . . . 100 VAL C . 25141 1 300 . 1 1 101 101 MET N N 15 126.6900 0.5 . 1 . . . . 101 MET N . 25141 1 301 . 1 1 101 101 MET H H 1 9.1200 0.03 . 1 . . . . 101 MET H . 25141 1 302 . 1 1 101 101 MET CA C 13 54.7391 0.3 . 1 . . . . 101 MET CA . 25141 1 303 . 1 1 101 101 MET CB C 13 34.8295 0.3 . 1 . . . . 101 MET CB . 25141 1 304 . 1 1 104 104 PRO CA C 13 62.1713 0.3 . 1 . . . . 104 PRO CA . 25141 1 305 . 1 1 104 104 PRO CB C 13 32.7723 0.3 . 1 . . . . 104 PRO CB . 25141 1 306 . 1 1 104 104 PRO C C 13 175.7400 0.3 . 1 . . . . 104 PRO C . 25141 1 307 . 1 1 105 105 ALA N N 15 128.3894 0.5 . 1 . . . . 105 ALA N . 25141 1 308 . 1 1 105 105 ALA H H 1 8.3730 0.03 . 1 . . . . 105 ALA H . 25141 1 309 . 1 1 105 105 ALA CA C 13 52.4490 0.3 . 1 . . . . 105 ALA CA . 25141 1 310 . 1 1 105 105 ALA CB C 13 19.3532 0.3 . 1 . . . . 105 ALA CB . 25141 1 311 . 1 1 109 109 ASP CA C 13 56.9735 0.3 . 1 . . . . 109 ASP CA . 25141 1 312 . 1 1 109 109 ASP CB C 13 40.8064 0.3 . 1 . . . . 109 ASP CB . 25141 1 313 . 1 1 109 109 ASP C C 13 178.4200 0.3 . 1 . . . . 109 ASP C . 25141 1 314 . 1 1 110 110 VAL N N 15 119.9300 0.5 . 1 . . . . 110 VAL N . 25141 1 315 . 1 1 110 110 VAL H H 1 7.5500 0.03 . 1 . . . . 110 VAL H . 25141 1 316 . 1 1 110 110 VAL CA C 13 66.1980 0.3 . 1 . . . . 110 VAL CA . 25141 1 317 . 1 1 110 110 VAL CB C 13 31.4651 0.3 . 1 . . . . 110 VAL CB . 25141 1 318 . 1 1 110 110 VAL C C 13 176.4900 0.3 . 1 . . . . 110 VAL C . 25141 1 319 . 1 1 111 111 ALA N N 15 118.8500 0.5 . 1 . . . . 111 ALA N . 25141 1 320 . 1 1 111 111 ALA H H 1 7.5800 0.03 . 1 . . . . 111 ALA H . 25141 1 321 . 1 1 111 111 ALA CA C 13 54.6111 0.3 . 1 . . . . 111 ALA CA . 25141 1 322 . 1 1 111 111 ALA CB C 13 16.5200 0.3 . 1 . . . . 111 ALA CB . 25141 1 323 . 1 1 111 111 ALA C C 13 178.9500 0.3 . 1 . . . . 111 ALA C . 25141 1 324 . 1 1 112 112 LYS N N 15 115.7300 0.5 . 1 . . . . 112 LYS N . 25141 1 325 . 1 1 112 112 LYS H H 1 7.8100 0.03 . 1 . . . . 112 LYS H . 25141 1 326 . 1 1 112 112 LYS CA C 13 59.9597 0.3 . 1 . . . . 112 LYS CA . 25141 1 327 . 1 1 112 112 LYS CB C 13 32.7224 0.3 . 1 . . . . 112 LYS CB . 25141 1 328 . 1 1 112 112 LYS C C 13 172.2500 0.3 . 1 . . . . 112 LYS C . 25141 1 329 . 1 1 113 113 ARG N N 15 118.8500 0.5 . 1 . . . . 113 ARG N . 25141 1 330 . 1 1 113 113 ARG H H 1 7.8900 0.03 . 1 . . . . 113 ARG H . 25141 1 331 . 1 1 113 113 ARG CA C 13 58.2503 0.3 . 1 . . . . 113 ARG CA . 25141 1 332 . 1 1 113 113 ARG CB C 13 29.6230 0.3 . 1 . . . . 113 ARG CB . 25141 1 333 . 1 1 114 114 ALA CA C 13 55.1629 0.3 . 1 . . . . 114 ALA CA . 25141 1 334 . 1 1 114 114 ALA CB C 13 18.1798 0.3 . 1 . . . . 114 ALA CB . 25141 1 335 . 1 1 114 114 ALA C C 13 179.1700 0.3 . 1 . . . . 114 ALA C . 25141 1 336 . 1 1 115 115 LEU N N 15 116.3700 0.5 . 1 . . . . 115 LEU N . 25141 1 337 . 1 1 115 115 LEU H H 1 8.3300 0.03 . 1 . . . . 115 LEU H . 25141 1 338 . 1 1 115 115 LEU CA C 13 57.5101 0.3 . 1 . . . . 115 LEU CA . 25141 1 339 . 1 1 115 115 LEU CB C 13 40.5852 0.3 . 1 . . . . 115 LEU CB . 25141 1 340 . 1 1 115 115 LEU C C 13 180.5200 0.3 . 1 . . . . 115 LEU C . 25141 1 341 . 1 1 116 116 GLU N N 15 119.9300 0.5 . 1 . . . . 116 GLU N . 25141 1 342 . 1 1 116 116 GLU H H 1 7.8900 0.03 . 1 . . . . 116 GLU H . 25141 1 343 . 1 1 116 116 GLU CA C 13 58.7092 0.3 . 1 . . . . 116 GLU CA . 25141 1 344 . 1 1 116 116 GLU CB C 13 29.5733 0.3 . 1 . . . . 116 GLU CB . 25141 1 345 . 1 1 116 116 GLU C C 13 178.8700 0.3 . 1 . . . . 116 GLU C . 25141 1 346 . 1 1 117 117 MET N N 15 116.4200 0.5 . 1 . . . . 117 MET N . 25141 1 347 . 1 1 117 117 MET H H 1 7.7000 0.03 . 1 . . . . 117 MET H . 25141 1 348 . 1 1 117 117 MET CA C 13 57.7056 0.3 . 1 . . . . 117 MET CA . 25141 1 349 . 1 1 117 117 MET CB C 13 33.6080 0.3 . 1 . . . . 117 MET CB . 25141 1 350 . 1 1 117 117 MET C C 13 176.8800 0.3 . 1 . . . . 117 MET C . 25141 1 351 . 1 1 118 118 CYS N N 15 114.1400 0.5 . 1 . . . . 118 CYS N . 25141 1 352 . 1 1 118 118 CYS H H 1 7.4300 0.03 . 1 . . . . 118 CYS H . 25141 1 353 . 1 1 118 118 CYS CA C 13 58.5300 0.3 . 1 . . . . 118 CYS CA . 25141 1 354 . 1 1 118 118 CYS CB C 13 28.6083 0.3 . 1 . . . . 118 CYS CB . 25141 1 355 . 1 1 118 118 CYS C C 13 174.7600 0.3 . 1 . . . . 118 CYS C . 25141 1 356 . 1 1 119 119 GLY N N 15 109.8000 0.5 . 1 . . . . 119 GLY N . 25141 1 357 . 1 1 119 119 GLY H H 1 8.0400 0.03 . 1 . . . . 119 GLY H . 25141 1 358 . 1 1 119 119 GLY CA C 13 45.7555 0.3 . 1 . . . . 119 GLY CA . 25141 1 359 . 1 1 119 119 GLY C C 13 174.6800 0.3 . 1 . . . . 119 GLY C . 25141 1 360 . 1 1 120 120 GLY N N 15 108.8100 0.5 . 1 . . . . 120 GLY N . 25141 1 361 . 1 1 120 120 GLY H H 1 8.3000 0.03 . 1 . . . . 120 GLY H . 25141 1 362 . 1 1 120 120 GLY CA C 13 45.3648 0.3 . 1 . . . . 120 GLY CA . 25141 1 363 . 1 1 121 121 ASP N N 15 120.8300 0.5 . 1 . . . . 121 ASP N . 25141 1 364 . 1 1 121 121 ASP H H 1 8.4200 0.03 . 1 . . . . 121 ASP H . 25141 1 365 . 1 1 121 121 ASP CA C 13 56.7487 0.3 . 1 . . . . 121 ASP CA . 25141 1 366 . 1 1 121 121 ASP CB C 13 41.1310 0.3 . 1 . . . . 121 ASP CB . 25141 1 367 . 1 1 124 124 PRO CA C 13 63.3520 0.3 . 1 . . . . 124 PRO CA . 25141 1 368 . 1 1 124 124 PRO CB C 13 31.9875 0.3 . 1 . . . . 124 PRO CB . 25141 1 369 . 1 1 124 124 PRO C C 13 175.7700 0.3 . 1 . . . . 124 PRO C . 25141 1 370 . 1 1 125 125 ALA N N 15 130.2800 0.5 . 1 . . . . 125 ALA N . 25141 1 371 . 1 1 125 125 ALA H H 1 8.0000 0.03 . 1 . . . . 125 ALA H . 25141 1 372 . 1 1 125 125 ALA CA C 13 53.7994 0.3 . 1 . . . . 125 ALA CA . 25141 1 stop_ save_