data_27298 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27298 _Entry.Title ; C8 bound E.coli GcvH backbone chemical shift assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-28 _Entry.Accession_date 2017-10-28 _Entry.Last_release_date 2017-10-30 _Entry.Original_release_date 2017-10-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Usha Yadav . . . . 27298 2 Monica Sundd . . . . 27298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 356 27298 '15N chemical shifts' 120 27298 '1H chemical shifts' 120 27298 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-03-28 2017-10-28 update BMRB 'update entry citation' 27298 1 . . 2018-01-29 2017-10-28 original author 'original release' 27298 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27241 'E.coli GcvH backbone chemical shift assignments' 27298 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27298 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29335837 _Citation.Full_citation . _Citation.Title ; Backbone chemical shift assignments of the glycine cleavage complex H protein of Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 163 _Citation.Page_last 165 _Citation.Year 2018 _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 Usha Yadav . . . . 27298 1 2 Monica Sundd . . . . 27298 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27298 _Assembly.ID 1 _Assembly.Name 'C8 Glycine cleavage complex H protein' _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 'Octanoyl chain is a ligand which covalently modifies Lysine at 64th position.' _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 'C8 Glycine cleavage complex H protein' 1 $C8_Glycine_cleavage_complex_H_protein A . yes native no no . . . 27298 1 2 'Octanoyl chain' 2 $entity_SXO B . yes native no no . . . 27298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C8_Glycine_cleavage_complex_H_protein _Entity.Sf_category entity _Entity.Sf_framecode C8_Glycine_cleavage_complex_H_protein _Entity.Entry_ID 27298 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C8_Glycine_cleavage_complex_H_protein _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 ; SNVPAELKYSKEHEWLRKEA DGTYTVGITEHAQELLGDMV FVDLPEVGATVSAGDDCAVA ESVKAASDIYAPVSGEIVAV NDALSDSPELVNSEPYAGGW IFKIKASDESELESLLDATA YEALLEDE ; _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 128 _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 . SER . 27298 1 2 . ASN . 27298 1 3 . VAL . 27298 1 4 . PRO . 27298 1 5 . ALA . 27298 1 6 . GLU . 27298 1 7 . LEU . 27298 1 8 . LYS . 27298 1 9 . TYR . 27298 1 10 . SER . 27298 1 11 . LYS . 27298 1 12 . GLU . 27298 1 13 . HIS . 27298 1 14 . GLU . 27298 1 15 . TRP . 27298 1 16 . LEU . 27298 1 17 . ARG . 27298 1 18 . LYS . 27298 1 19 . GLU . 27298 1 20 . ALA . 27298 1 21 . ASP . 27298 1 22 . GLY . 27298 1 23 . THR . 27298 1 24 . TYR . 27298 1 25 . THR . 27298 1 26 . VAL . 27298 1 27 . GLY . 27298 1 28 . ILE . 27298 1 29 . THR . 27298 1 30 . GLU . 27298 1 31 . HIS . 27298 1 32 . ALA . 27298 1 33 . GLN . 27298 1 34 . GLU . 27298 1 35 . LEU . 27298 1 36 . LEU . 27298 1 37 . GLY . 27298 1 38 . ASP . 27298 1 39 . MET . 27298 1 40 . VAL . 27298 1 41 . PHE . 27298 1 42 . VAL . 27298 1 43 . ASP . 27298 1 44 . LEU . 27298 1 45 . PRO . 27298 1 46 . GLU . 27298 1 47 . VAL . 27298 1 48 . GLY . 27298 1 49 . ALA . 27298 1 50 . THR . 27298 1 51 . VAL . 27298 1 52 . SER . 27298 1 53 . ALA . 27298 1 54 . GLY . 27298 1 55 . ASP . 27298 1 56 . ASP . 27298 1 57 . CYS . 27298 1 58 . ALA . 27298 1 59 . VAL . 27298 1 60 . ALA . 27298 1 61 . GLU . 27298 1 62 . SER . 27298 1 63 . VAL . 27298 1 64 . LYS . 27298 1 65 . ALA . 27298 1 66 . ALA . 27298 1 67 . SER . 27298 1 68 . ASP . 27298 1 69 . ILE . 27298 1 70 . TYR . 27298 1 71 . ALA . 27298 1 72 . PRO . 27298 1 73 . VAL . 27298 1 74 . SER . 27298 1 75 . GLY . 27298 1 76 . GLU . 27298 1 77 . ILE . 27298 1 78 . VAL . 27298 1 79 . ALA . 27298 1 80 . VAL . 27298 1 81 . ASN . 27298 1 82 . ASP . 27298 1 83 . ALA . 27298 1 84 . LEU . 27298 1 85 . SER . 27298 1 86 . ASP . 27298 1 87 . SER . 27298 1 88 . PRO . 27298 1 89 . GLU . 27298 1 90 . LEU . 27298 1 91 . VAL . 27298 1 92 . ASN . 27298 1 93 . SER . 27298 1 94 . GLU . 27298 1 95 . PRO . 27298 1 96 . TYR . 27298 1 97 . ALA . 27298 1 98 . GLY . 27298 1 99 . GLY . 27298 1 100 . TRP . 27298 1 101 . ILE . 27298 1 102 . PHE . 27298 1 103 . LYS . 27298 1 104 . ILE . 27298 1 105 . LYS . 27298 1 106 . ALA . 27298 1 107 . SER . 27298 1 108 . ASP . 27298 1 109 . GLU . 27298 1 110 . SER . 27298 1 111 . GLU . 27298 1 112 . LEU . 27298 1 113 . GLU . 27298 1 114 . SER . 27298 1 115 . LEU . 27298 1 116 . LEU . 27298 1 117 . ASP . 27298 1 118 . ALA . 27298 1 119 . THR . 27298 1 120 . ALA . 27298 1 121 . TYR . 27298 1 122 . GLU . 27298 1 123 . ALA . 27298 1 124 . LEU . 27298 1 125 . LEU . 27298 1 126 . GLU . 27298 1 127 . ASP . 27298 1 128 . GLU . 27298 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 . SER 1 1 27298 1 . ASN 2 2 27298 1 . VAL 3 3 27298 1 . PRO 4 4 27298 1 . ALA 5 5 27298 1 . GLU 6 6 27298 1 . LEU 7 7 27298 1 . LYS 8 8 27298 1 . TYR 9 9 27298 1 . SER 10 10 27298 1 . LYS 11 11 27298 1 . GLU 12 12 27298 1 . HIS 13 13 27298 1 . GLU 14 14 27298 1 . TRP 15 15 27298 1 . LEU 16 16 27298 1 . ARG 17 17 27298 1 . LYS 18 18 27298 1 . GLU 19 19 27298 1 . ALA 20 20 27298 1 . ASP 21 21 27298 1 . GLY 22 22 27298 1 . THR 23 23 27298 1 . TYR 24 24 27298 1 . THR 25 25 27298 1 . VAL 26 26 27298 1 . GLY 27 27 27298 1 . ILE 28 28 27298 1 . THR 29 29 27298 1 . GLU 30 30 27298 1 . HIS 31 31 27298 1 . ALA 32 32 27298 1 . GLN 33 33 27298 1 . GLU 34 34 27298 1 . LEU 35 35 27298 1 . LEU 36 36 27298 1 . GLY 37 37 27298 1 . ASP 38 38 27298 1 . MET 39 39 27298 1 . VAL 40 40 27298 1 . PHE 41 41 27298 1 . VAL 42 42 27298 1 . ASP 43 43 27298 1 . LEU 44 44 27298 1 . PRO 45 45 27298 1 . GLU 46 46 27298 1 . VAL 47 47 27298 1 . GLY 48 48 27298 1 . ALA 49 49 27298 1 . THR 50 50 27298 1 . VAL 51 51 27298 1 . SER 52 52 27298 1 . ALA 53 53 27298 1 . GLY 54 54 27298 1 . ASP 55 55 27298 1 . ASP 56 56 27298 1 . CYS 57 57 27298 1 . ALA 58 58 27298 1 . VAL 59 59 27298 1 . ALA 60 60 27298 1 . GLU 61 61 27298 1 . SER 62 62 27298 1 . VAL 63 63 27298 1 . LYS 64 64 27298 1 . ALA 65 65 27298 1 . ALA 66 66 27298 1 . SER 67 67 27298 1 . ASP 68 68 27298 1 . ILE 69 69 27298 1 . TYR 70 70 27298 1 . ALA 71 71 27298 1 . PRO 72 72 27298 1 . VAL 73 73 27298 1 . SER 74 74 27298 1 . GLY 75 75 27298 1 . GLU 76 76 27298 1 . ILE 77 77 27298 1 . VAL 78 78 27298 1 . ALA 79 79 27298 1 . VAL 80 80 27298 1 . ASN 81 81 27298 1 . ASP 82 82 27298 1 . ALA 83 83 27298 1 . LEU 84 84 27298 1 . SER 85 85 27298 1 . ASP 86 86 27298 1 . SER 87 87 27298 1 . PRO 88 88 27298 1 . GLU 89 89 27298 1 . LEU 90 90 27298 1 . VAL 91 91 27298 1 . ASN 92 92 27298 1 . SER 93 93 27298 1 . GLU 94 94 27298 1 . PRO 95 95 27298 1 . TYR 96 96 27298 1 . ALA 97 97 27298 1 . GLY 98 98 27298 1 . GLY 99 99 27298 1 . TRP 100 100 27298 1 . ILE 101 101 27298 1 . PHE 102 102 27298 1 . LYS 103 103 27298 1 . ILE 104 104 27298 1 . LYS 105 105 27298 1 . ALA 106 106 27298 1 . SER 107 107 27298 1 . ASP 108 108 27298 1 . GLU 109 109 27298 1 . SER 110 110 27298 1 . GLU 111 111 27298 1 . LEU 112 112 27298 1 . GLU 113 113 27298 1 . SER 114 114 27298 1 . LEU 115 115 27298 1 . LEU 116 116 27298 1 . ASP 117 117 27298 1 . ALA 118 118 27298 1 . THR 119 119 27298 1 . ALA 120 120 27298 1 . TYR 121 121 27298 1 . GLU 122 122 27298 1 . ALA 123 123 27298 1 . LEU 124 124 27298 1 . LEU 125 125 27298 1 . GLU 126 126 27298 1 . ASP 127 127 27298 1 . GLU 128 128 27298 1 stop_ save_ save_entity_SXO _Entity.Sf_category entity _Entity.Sf_framecode entity_SXO _Entity.Entry_ID 27298 _Entity.ID 2 _Entity.BMRB_code SXO _Entity.Name 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _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 SXO _Entity.Nonpolymer_comp_label $chem_comp_SXO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 484.544 _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 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' BMRB 27298 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' BMRB 27298 2 SXO 'Three letter code' 27298 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 SXO $chem_comp_SXO 27298 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 27298 _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 $C8_Glycine_cleavage_complex_H_protein . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27298 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 27298 _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 $C8_Glycine_cleavage_complex_H_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 27298 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SXO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SXO _Chem_comp.Entry_ID 27298 _Chem_comp.ID SXO _Chem_comp.Provenance PDB _Chem_comp.Name 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SXO _Chem_comp.PDB_code SXO _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 SXO _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H37 N2 O8 P S' _Chem_comp.Formula_weight 484.544 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2KGC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 27298 SXO CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 27298 SXO CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27298 SXO CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O SMILES CACTVS 3.341 27298 SXO ; InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1 ; InChI InChI 1.03 27298 SXO JIQRMRIKUIPMRV-QGZVFWFLSA-N InChIKey InChI 1.03 27298 SXO O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC SMILES ACDLabs 10.04 27298 SXO 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 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' 'SYSTEMATIC NAME' ACDLabs 10.04 27298 SXO 'S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27298 SXO 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 O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 7.526 . -11.031 . 3.125 . 8.824 2.154 -1.266 1 . 27298 SXO P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 7.752 . -12.570 . 2.951 . 7.486 2.591 -0.485 2 . 27298 SXO O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 8.905 . -12.998 . 3.893 . 7.741 3.985 0.278 3 . 27298 SXO O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 7.862 . -12.878 . 1.438 . 6.380 2.754 -1.455 4 . 27298 SXO O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 6.423 . -13.217 . 3.470 . 7.095 1.455 0.587 5 . 27298 SXO C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 6.012 . -12.956 . 4.850 . 6.708 0.132 0.213 6 . 27298 SXO C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 4.637 . -13.569 . 5.134 . 6.406 -0.686 1.471 7 . 27298 SXO C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 4.179 . -13.011 . 6.469 . 7.657 -0.750 2.350 8 . 27298 SXO C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 3.653 . -13.157 . 4.040 . 5.269 -0.022 2.251 9 . 27298 SXO C32 C32 C32 C32 . C . . S 0 . . . 1 no no . . . . 4.734 . -15.131 . 5.190 . 5.991 -2.103 1.071 10 . 27298 SXO O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 5.370 . -15.634 . 4.012 . 7.096 -2.766 0.453 11 . 27298 SXO C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 3.343 . -15.764 . 5.281 . 4.840 -2.034 0.100 12 . 27298 SXO O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 2.835 . -16.291 . 4.287 . 5.023 -2.271 -1.075 13 . 27298 SXO N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 2.738 . -15.729 . 6.459 . 3.608 -1.709 0.538 14 . 27298 SXO C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 1.416 . -16.296 . 6.695 . 2.470 -1.747 -0.383 15 . 27298 SXO C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 0.756 . -15.707 . 7.931 . 1.197 -1.337 0.361 16 . 27298 SXO C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -0.657 . -15.222 . 7.668 . 0.026 -1.377 -0.586 17 . 27298 SXO O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . -1.579 . -15.456 . 8.452 . 0.193 -1.701 -1.743 18 . 27298 SXO N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . -0.794 . -14.535 . 6.544 . -1.206 -1.052 -0.148 19 . 27298 SXO C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -2.048 . -13.965 . 6.073 . -2.345 -1.090 -1.070 20 . 27298 SXO C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . -1.804 . -12.662 . 5.334 . -3.617 -0.680 -0.325 21 . 27298 SXO S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -0.670 . -12.916 . 4.051 . -5.024 -0.728 -1.463 22 . 27298 SXO C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -0.334 . -11.248 . 3.684 . -6.279 -0.241 -0.406 23 . 27298 SXO O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -0.907 . -10.293 . 4.211 . -6.030 0.013 0.755 24 . 27298 SXO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.779 . -11.049 . 2.666 . -7.692 -0.126 -0.915 25 . 27298 SXO C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 0.385 . -10.182 . 1.474 . -8.610 0.323 0.223 26 . 27298 SXO C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 0.205 . -8.724 . 1.863 . -10.045 0.439 -0.295 27 . 27298 SXO C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 0.078 . -7.835 . 0.635 . -10.964 0.888 0.844 28 . 27298 SXO C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.056 . -6.371 . 1.023 . -12.399 1.004 0.326 29 . 27298 SXO C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.414 . -6.068 . 1.639 . -13.317 1.454 1.464 30 . 27298 SXO C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -2.505 . -6.148 . 0.595 . -14.752 1.570 0.947 31 . 27298 SXO H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 5.951 . -11.868 . 5.001 . 5.817 0.177 -0.412 32 . 27298 SXO H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . 6.750 . -13.400 . 5.534 . 7.518 -0.341 -0.342 33 . 27298 SXO H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 4.068 . -13.833 . 7.192 . 7.472 -1.409 3.198 34 . 27298 SXO H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 3.212 . -12.503 . 6.341 . 8.493 -1.135 1.765 35 . 27298 SXO H30B H30B H30B H30B . H . . N 0 . . . 0 no no . . . . 4.925 . -12.293 . 6.841 . 7.898 0.249 2.712 36 . 27298 SXO H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 2.646 . -13.058 . 4.471 . 4.969 -0.668 3.076 37 . 27298 SXO H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . 3.965 . -12.193 . 3.611 . 5.609 0.936 2.644 38 . 27298 SXO H31B H31B H31B H31B . H . . N 0 . . . 0 no no . . . . 3.641 . -13.923 . 3.251 . 4.419 0.138 1.587 39 . 27298 SXO H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 5.321 . -15.390 . 6.083 . 5.685 -2.656 1.959 40 . 27298 SXO HO33 HO33 HO33 HO33 . H . . N 0 . . . 0 no no . . . . 4.723 . -15.746 . 3.325 . 7.422 -2.328 -0.345 41 . 27298 SXO HN36 HN36 HN36 HN36 . H . . N 0 . . . 0 no no . . . . 3.211 . -15.292 . 7.224 . 3.475 -1.450 1.463 42 . 27298 SXO H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 0.781 . -16.083 . 5.822 . 2.646 -1.057 -1.208 43 . 27298 SXO H37A H37A H37A H37A . H . . N 0 . . . 0 no no . . . . 1.532 . -17.378 . 6.854 . 2.352 -2.758 -0.774 44 . 27298 SXO H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 1.353 . -14.838 . 8.246 . 1.020 -2.028 1.186 45 . 27298 SXO H38A H38A H38A H38A . H . . N 0 . . . 0 no no . . . . 0.717 . -16.485 . 8.707 . 1.315 -0.327 0.752 46 . 27298 SXO HN41 HN41 HN41 HN41 . H . . N 0 . . . 0 no no . . . . 0.020 . -14.398 . 5.980 . -1.340 -0.793 0.777 47 . 27298 SXO H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -2.533 . -14.679 . 5.391 . -2.168 -0.400 -1.895 48 . 27298 SXO H42A H42A H42A H42A . H . . N 0 . . . 0 no no . . . . -2.692 . -13.763 . 6.941 . -2.462 -2.101 -1.460 49 . 27298 SXO H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -1.397 . -11.918 . 6.035 . -3.794 -1.370 0.500 50 . 27298 SXO H43A H43A H43A H43A . H . . N 0 . . . 0 no no . . . . -2.753 . -12.298 . 4.914 . -3.500 0.331 0.065 51 . 27298 SXO H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.622 . -10.561 . 3.176 . -7.729 0.605 -1.723 52 . 27298 SXO H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 1.031 . -12.043 . 2.269 . -8.023 -1.096 -1.288 53 . 27298 SXO H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -0.576 . -10.552 . 1.087 . -8.573 -0.409 1.030 54 . 27298 SXO H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 1.178 . -10.247 . 0.715 . -8.279 1.292 0.596 55 . 27298 SXO H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -0.709 . -8.628 . 2.468 . -10.083 1.171 -1.102 56 . 27298 SXO H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 1.089 . -8.405 . 2.434 . -10.377 -0.530 -0.668 57 . 27298 SXO H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.825 . -8.132 . 0.082 . -10.926 0.157 1.651 58 . 27298 SXO H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 0.977 . -7.957 . 0.013 . -10.632 1.857 1.216 59 . 27298 SXO H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 0.726 . -6.129 . 1.758 . -12.436 1.736 -0.481 60 . 27298 SXO H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 0.048 . -5.765 . 0.111 . -12.730 0.035 -0.047 61 . 27298 SXO H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.621 . -6.802 . 2.432 . -13.280 0.722 2.272 62 . 27298 SXO H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . -1.395 . -5.049 . 2.054 . -12.986 2.423 1.837 63 . 27298 SXO H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -2.445 . -5.270 . -0.066 . -14.789 2.301 0.140 64 . 27298 SXO H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -3.487 . -6.167 . 1.091 . -15.083 0.600 0.574 65 . 27298 SXO H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . -2.377 . -7.064 . 0.000 . -15.406 1.890 1.758 66 . 27298 SXO HO25 HO25 HO25 HO25 . H . . N 0 . . . 0 no no . . . . 7.480 . -10.820 . 4.050 . 9.592 2.028 -0.691 67 . 27298 SXO HO26 HO26 HO26 HO26 . H . . N 0 . . . 0 no no . . . . 9.708 . -13.086 . 3.392 . 7.981 4.716 -0.308 68 . 27298 SXO 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 P24 O25 no N 1 . 27298 SXO 2 . SING O25 HO25 no N 2 . 27298 SXO 3 . DOUB O23 P24 no N 3 . 27298 SXO 4 . SING P24 O27 no N 4 . 27298 SXO 5 . SING P24 O26 no N 5 . 27298 SXO 6 . SING O26 HO26 no N 6 . 27298 SXO 7 . SING O27 C28 no N 7 . 27298 SXO 8 . SING C28 H28A no N 8 . 27298 SXO 9 . SING C28 C29 no N 9 . 27298 SXO 10 . SING C28 H28 no N 10 . 27298 SXO 11 . SING C31 C29 no N 11 . 27298 SXO 12 . SING C29 C32 no N 12 . 27298 SXO 13 . SING C29 C30 no N 13 . 27298 SXO 14 . SING H30 C30 no N 14 . 27298 SXO 15 . SING C30 H30B no N 15 . 27298 SXO 16 . SING C30 H30A no N 16 . 27298 SXO 17 . SING H31 C31 no N 17 . 27298 SXO 18 . SING H31A C31 no N 18 . 27298 SXO 19 . SING C31 H31B no N 19 . 27298 SXO 20 . SING O33 C32 no N 20 . 27298 SXO 21 . SING C32 C34 no N 21 . 27298 SXO 22 . SING C32 H32 no N 22 . 27298 SXO 23 . SING HO33 O33 no N 23 . 27298 SXO 24 . DOUB O35 C34 no N 24 . 27298 SXO 25 . SING C34 N36 no N 25 . 27298 SXO 26 . SING N36 C37 no N 26 . 27298 SXO 27 . SING N36 HN36 no N 27 . 27298 SXO 28 . SING H37 C37 no N 28 . 27298 SXO 29 . SING C37 H37A no N 29 . 27298 SXO 30 . SING C37 C38 no N 30 . 27298 SXO 31 . SING C39 C38 no N 31 . 27298 SXO 32 . SING C38 H38A no N 32 . 27298 SXO 33 . SING C38 H38 no N 33 . 27298 SXO 34 . SING N41 C39 no N 34 . 27298 SXO 35 . DOUB C39 O40 no N 35 . 27298 SXO 36 . SING HN41 N41 no N 36 . 27298 SXO 37 . SING C42 N41 no N 37 . 27298 SXO 38 . SING C43 C42 no N 38 . 27298 SXO 39 . SING H42 C42 no N 39 . 27298 SXO 40 . SING C42 H42A no N 40 . 27298 SXO 41 . SING S1 C43 no N 41 . 27298 SXO 42 . SING H43A C43 no N 42 . 27298 SXO 43 . SING C43 H43 no N 43 . 27298 SXO 44 . SING C1 S1 no N 44 . 27298 SXO 45 . SING C2 C1 no N 45 . 27298 SXO 46 . DOUB C1 O1 no N 46 . 27298 SXO 47 . SING C3 C2 no N 47 . 27298 SXO 48 . SING H2 C2 no N 48 . 27298 SXO 49 . SING C2 H2A no N 49 . 27298 SXO 50 . SING H3A C3 no N 50 . 27298 SXO 51 . SING H3 C3 no N 51 . 27298 SXO 52 . SING C3 C4 no N 52 . 27298 SXO 53 . SING C5 C4 no N 53 . 27298 SXO 54 . SING C4 H4 no N 54 . 27298 SXO 55 . SING C4 H4A no N 55 . 27298 SXO 56 . SING H5A C5 no N 56 . 27298 SXO 57 . SING H5 C5 no N 57 . 27298 SXO 58 . SING C5 C6 no N 58 . 27298 SXO 59 . SING H6 C6 no N 59 . 27298 SXO 60 . SING C6 C7 no N 60 . 27298 SXO 61 . SING C6 H6A no N 61 . 27298 SXO 62 . SING C8 C7 no N 62 . 27298 SXO 63 . SING C7 H7 no N 63 . 27298 SXO 64 . SING C7 H7A no N 64 . 27298 SXO 65 . SING H8A C8 no N 65 . 27298 SXO 66 . SING H8 C8 no N 66 . 27298 SXO 67 . SING C8 H8B no N 67 . 27298 SXO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27298 _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 'C8 Glycine cleavage complex H protein' '[U-99% 13C; U-99% 15N]' . . 1 $C8_Glycine_cleavage_complex_H_protein . . 300 . . uM . . . . 27298 1 2 'Tris HCl Buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 27298 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 27298 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 27298 _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 pH 7.8 . pH 27298 1 pressure 1 . atm 27298 1 temperature 293 . K 27298 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27298 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27298 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27298 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27298 _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 Bruker Avance . 700 . . . 27298 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 27298 _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 . . . . . . . . . . . . . . . . 27298 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27298 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27298 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27298 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 27298 _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 . . . . . 27298 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27298 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27298 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 27298 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27298 1 2 '3D CBCA(CO)NH' . . . 27298 1 3 '3D HNCO' . . . 27298 1 4 '3D HNCA' . . . 27298 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 8.283 0.020 . 1 . . . . . 1 SER H . 27298 1 2 . 1 1 1 1 SER C C 13 174.024 0.3 . 1 . . . . . 1 SER C . 27298 1 3 . 1 1 1 1 SER CA C 13 58.182 0.3 . 1 . . . . . 1 SER CA . 27298 1 4 . 1 1 1 1 SER CB C 13 64.362 0.3 . 1 . . . . . 1 SER CB . 27298 1 5 . 1 1 1 1 SER N N 15 117.914 0.3 . 1 . . . . . 1 SER N . 27298 1 6 . 1 1 2 2 ASN H H 1 8.525 0.020 . 1 . . . . . 2 ASN H . 27298 1 7 . 1 1 2 2 ASN C C 13 175.519 0.3 . 1 . . . . . 2 ASN C . 27298 1 8 . 1 1 2 2 ASN CA C 13 54.013 0.3 . 1 . . . . . 2 ASN CA . 27298 1 9 . 1 1 2 2 ASN CB C 13 39.381 0.3 . 1 . . . . . 2 ASN CB . 27298 1 10 . 1 1 2 2 ASN N N 15 121.194 0.3 . 1 . . . . . 2 ASN N . 27298 1 11 . 1 1 3 3 VAL H H 1 8.553 0.020 . 1 . . . . . 3 VAL H . 27298 1 12 . 1 1 3 3 VAL C C 13 179.484 0.3 . 1 . . . . . 3 VAL C . 27298 1 13 . 1 1 3 3 VAL CA C 13 59.669 0.3 . 1 . . . . . 3 VAL CA . 27298 1 14 . 1 1 3 3 VAL N N 15 126.744 0.3 . 1 . . . . . 3 VAL N . 27298 1 15 . 1 1 4 4 PRO C C 13 179.615 0.3 . 1 . . . . . 4 PRO C . 27298 1 16 . 1 1 4 4 PRO CA C 13 64.030 0.3 . 1 . . . . . 4 PRO CA . 27298 1 17 . 1 1 4 4 PRO CB C 13 31.826 0.3 . 1 . . . . . 4 PRO CB . 27298 1 18 . 1 1 5 5 ALA H H 1 8.562 0.020 . 1 . . . . . 5 ALA H . 27298 1 19 . 1 1 5 5 ALA C C 13 179.474 0.3 . 1 . . . . . 5 ALA C . 27298 1 20 . 1 1 5 5 ALA CA C 13 54.768 0.3 . 1 . . . . . 5 ALA CA . 27298 1 21 . 1 1 5 5 ALA CB C 13 19.081 0.3 . 1 . . . . . 5 ALA CB . 27298 1 22 . 1 1 5 5 ALA N N 15 127.553 0.3 . 1 . . . . . 5 ALA N . 27298 1 23 . 1 1 6 6 GLU H H 1 9.500 0.020 . 1 . . . . . 6 GLU H . 27298 1 24 . 1 1 6 6 GLU C C 13 176.557 0.3 . 1 . . . . . 6 GLU C . 27298 1 25 . 1 1 6 6 GLU CA C 13 57.354 0.3 . 1 . . . . . 6 GLU CA . 27298 1 26 . 1 1 6 6 GLU CB C 13 28.645 0.3 . 1 . . . . . 6 GLU CB . 27298 1 27 . 1 1 6 6 GLU N N 15 116.903 0.3 . 1 . . . . . 6 GLU N . 27298 1 28 . 1 1 7 7 LEU H H 1 6.506 0.020 . 1 . . . . . 7 LEU H . 27298 1 29 . 1 1 7 7 LEU C C 13 175.594 0.3 . 1 . . . . . 7 LEU C . 27298 1 30 . 1 1 7 7 LEU CA C 13 54.318 0.3 . 1 . . . . . 7 LEU CA . 27298 1 31 . 1 1 7 7 LEU CB C 13 41.487 0.3 . 1 . . . . . 7 LEU CB . 27298 1 32 . 1 1 7 7 LEU N N 15 120.237 0.3 . 1 . . . . . 7 LEU N . 27298 1 33 . 1 1 8 8 LYS H H 1 7.722 0.020 . 1 . . . . . 8 LYS H . 27298 1 34 . 1 1 8 8 LYS C C 13 175.357 0.3 . 1 . . . . . 8 LYS C . 27298 1 35 . 1 1 8 8 LYS CA C 13 54.141 0.3 . 1 . . . . . 8 LYS CA . 27298 1 36 . 1 1 8 8 LYS CB C 13 35.544 0.3 . 1 . . . . . 8 LYS CB . 27298 1 37 . 1 1 8 8 LYS N N 15 116.714 0.3 . 1 . . . . . 8 LYS N . 27298 1 38 . 1 1 9 9 TYR H H 1 9.139 0.020 . 1 . . . . . 9 TYR H . 27298 1 39 . 1 1 9 9 TYR C C 13 175.028 0.3 . 1 . . . . . 9 TYR C . 27298 1 40 . 1 1 9 9 TYR CA C 13 57.681 0.3 . 1 . . . . . 9 TYR CA . 27298 1 41 . 1 1 9 9 TYR CB C 13 43.425 0.3 . 1 . . . . . 9 TYR CB . 27298 1 42 . 1 1 9 9 TYR N N 15 117.160 0.3 . 1 . . . . . 9 TYR N . 27298 1 43 . 1 1 10 10 SER H H 1 9.103 0.020 . 1 . . . . . 10 SER H . 27298 1 44 . 1 1 10 10 SER C C 13 175.724 0.3 . 1 . . . . . 10 SER C . 27298 1 45 . 1 1 10 10 SER CA C 13 54.682 0.3 . 1 . . . . . 10 SER CA . 27298 1 46 . 1 1 10 10 SER CB C 13 68.192 0.3 . 1 . . . . . 10 SER CB . 27298 1 47 . 1 1 10 10 SER N N 15 116.793 0.3 . 1 . . . . . 10 SER N . 27298 1 48 . 1 1 11 11 LYS H H 1 8.946 0.020 . 1 . . . . . 11 LYS H . 27298 1 49 . 1 1 11 11 LYS C C 13 175.566 0.3 . 1 . . . . . 11 LYS C . 27298 1 50 . 1 1 11 11 LYS CA C 13 57.806 0.3 . 1 . . . . . 11 LYS CA . 27298 1 51 . 1 1 11 11 LYS CB C 13 31.462 0.3 . 1 . . . . . 11 LYS CB . 27298 1 52 . 1 1 11 11 LYS N N 15 119.265 0.3 . 1 . . . . . 11 LYS N . 27298 1 53 . 1 1 12 12 GLU H H 1 7.393 0.020 . 1 . . . . . 12 GLU H . 27298 1 54 . 1 1 12 12 GLU C C 13 180.016 0.3 . 1 . . . . . 12 GLU C . 27298 1 55 . 1 1 12 12 GLU CA C 13 55.967 0.3 . 1 . . . . . 12 GLU CA . 27298 1 56 . 1 1 12 12 GLU N N 15 116.797 0.3 . 1 . . . . . 12 GLU N . 27298 1 57 . 1 1 13 13 HIS C C 13 177.054 0.3 . 1 . . . . . 13 HIS C . 27298 1 58 . 1 1 13 13 HIS CA C 13 54.816 0.3 . 1 . . . . . 13 HIS CA . 27298 1 59 . 1 1 13 13 HIS CB C 13 31.786 0.3 . 1 . . . . . 13 HIS CB . 27298 1 60 . 1 1 14 14 GLU H H 1 8.302 0.020 . 1 . . . . . 14 GLU H . 27298 1 61 . 1 1 14 14 GLU C C 13 175.087 0.3 . 1 . . . . . 14 GLU C . 27298 1 62 . 1 1 14 14 GLU CA C 13 57.311 0.3 . 1 . . . . . 14 GLU CA . 27298 1 63 . 1 1 14 14 GLU N N 15 121.183 0.3 . 1 . . . . . 14 GLU N . 27298 1 64 . 1 1 15 15 TRP H H 1 8.127 0.020 . 1 . . . . . 15 TRP H . 27298 1 65 . 1 1 15 15 TRP C C 13 174.480 0.3 . 1 . . . . . 15 TRP C . 27298 1 66 . 1 1 15 15 TRP CA C 13 53.197 0.3 . 1 . . . . . 15 TRP CA . 27298 1 67 . 1 1 15 15 TRP CB C 13 34.886 0.3 . 1 . . . . . 15 TRP CB . 27298 1 68 . 1 1 15 15 TRP N N 15 116.937 0.3 . 1 . . . . . 15 TRP N . 27298 1 69 . 1 1 16 16 LEU H H 1 8.808 0.020 . 1 . . . . . 16 LEU H . 27298 1 70 . 1 1 16 16 LEU C C 13 176.331 0.3 . 1 . . . . . 16 LEU C . 27298 1 71 . 1 1 16 16 LEU CA C 13 54.798 0.3 . 1 . . . . . 16 LEU CA . 27298 1 72 . 1 1 16 16 LEU CB C 13 46.434 0.3 . 1 . . . . . 16 LEU CB . 27298 1 73 . 1 1 16 16 LEU N N 15 116.993 0.3 . 1 . . . . . 16 LEU N . 27298 1 74 . 1 1 17 17 ARG H H 1 9.646 0.020 . 1 . . . . . 17 ARG H . 27298 1 75 . 1 1 17 17 ARG C C 13 174.945 0.3 . 1 . . . . . 17 ARG C . 27298 1 76 . 1 1 17 17 ARG CA C 13 54.567 0.3 . 1 . . . . . 17 ARG CA . 27298 1 77 . 1 1 17 17 ARG CB C 13 36.089 0.3 . 1 . . . . . 17 ARG CB . 27298 1 78 . 1 1 17 17 ARG N N 15 126.741 0.3 . 1 . . . . . 17 ARG N . 27298 1 79 . 1 1 18 18 LYS H H 1 8.446 0.020 . 1 . . . . . 18 LYS H . 27298 1 80 . 1 1 18 18 LYS C C 13 176.265 0.3 . 1 . . . . . 18 LYS C . 27298 1 81 . 1 1 18 18 LYS CA C 13 57.540 0.3 . 1 . . . . . 18 LYS CA . 27298 1 82 . 1 1 18 18 LYS CB C 13 32.781 0.3 . 1 . . . . . 18 LYS CB . 27298 1 83 . 1 1 18 18 LYS N N 15 129.606 0.3 . 1 . . . . . 18 LYS N . 27298 1 84 . 1 1 19 19 GLU H H 1 8.692 0.020 . 1 . . . . . 19 GLU H . 27298 1 85 . 1 1 19 19 GLU C C 13 178.959 0.3 . 1 . . . . . 19 GLU C . 27298 1 86 . 1 1 19 19 GLU CA C 13 54.432 0.3 . 1 . . . . . 19 GLU CA . 27298 1 87 . 1 1 19 19 GLU N N 15 128.278 0.3 . 1 . . . . . 19 GLU N . 27298 1 88 . 1 1 20 20 ALA H H 1 8.995 0.020 . 1 . . . . . 20 ALA H . 27298 1 89 . 1 1 20 20 ALA C C 13 178.360 0.3 . 1 . . . . . 20 ALA C . 27298 1 90 . 1 1 20 20 ALA CA C 13 54.659 0.3 . 1 . . . . . 20 ALA CA . 27298 1 91 . 1 1 20 20 ALA CB C 13 17.945 0.3 . 1 . . . . . 20 ALA CB . 27298 1 92 . 1 1 20 20 ALA N N 15 124.706 0.3 . 1 . . . . . 20 ALA N . 27298 1 93 . 1 1 21 21 ASP H H 1 7.584 0.020 . 1 . . . . . 21 ASP H . 27298 1 94 . 1 1 21 21 ASP C C 13 177.395 0.3 . 1 . . . . . 21 ASP C . 27298 1 95 . 1 1 21 21 ASP CA C 13 53.090 0.3 . 1 . . . . . 21 ASP CA . 27298 1 96 . 1 1 21 21 ASP CB C 13 39.744 0.3 . 1 . . . . . 21 ASP CB . 27298 1 97 . 1 1 21 21 ASP N N 15 114.811 0.3 . 1 . . . . . 21 ASP N . 27298 1 98 . 1 1 22 22 GLY H H 1 7.929 0.020 . 1 . . . . . 22 GLY H . 27298 1 99 . 1 1 22 22 GLY C C 13 174.799 0.3 . 1 . . . . . 22 GLY C . 27298 1 100 . 1 1 22 22 GLY CA C 13 45.500 0.3 . 1 . . . . . 22 GLY CA . 27298 1 101 . 1 1 22 22 GLY N N 15 108.123 0.3 . 1 . . . . . 22 GLY N . 27298 1 102 . 1 1 23 23 THR H H 1 7.540 0.020 . 1 . . . . . 23 THR H . 27298 1 103 . 1 1 23 23 THR C C 13 171.625 0.3 . 1 . . . . . 23 THR C . 27298 1 104 . 1 1 23 23 THR CA C 13 62.290 0.3 . 1 . . . . . 23 THR CA . 27298 1 105 . 1 1 23 23 THR CB C 13 71.122 0.3 . 1 . . . . . 23 THR CB . 27298 1 106 . 1 1 23 23 THR N N 15 113.039 0.3 . 1 . . . . . 23 THR N . 27298 1 107 . 1 1 24 24 TYR H H 1 8.787 0.020 . 1 . . . . . 24 TYR H . 27298 1 108 . 1 1 24 24 TYR C C 13 176.153 0.3 . 1 . . . . . 24 TYR C . 27298 1 109 . 1 1 24 24 TYR CA C 13 56.934 0.3 . 1 . . . . . 24 TYR CA . 27298 1 110 . 1 1 24 24 TYR CB C 13 41.239 0.3 . 1 . . . . . 24 TYR CB . 27298 1 111 . 1 1 24 24 TYR N N 15 116.103 0.3 . 1 . . . . . 24 TYR N . 27298 1 112 . 1 1 25 25 THR H H 1 9.171 0.020 . 1 . . . . . 25 THR H . 27298 1 113 . 1 1 25 25 THR C C 13 172.526 0.3 . 1 . . . . . 25 THR C . 27298 1 114 . 1 1 25 25 THR CA C 13 63.536 0.3 . 1 . . . . . 25 THR CA . 27298 1 115 . 1 1 25 25 THR CB C 13 68.557 0.3 . 1 . . . . . 25 THR CB . 27298 1 116 . 1 1 25 25 THR N N 15 123.373 0.3 . 1 . . . . . 25 THR N . 27298 1 117 . 1 1 26 26 VAL H H 1 8.722 0.020 . 1 . . . . . 26 VAL H . 27298 1 118 . 1 1 26 26 VAL C C 13 175.045 0.3 . 1 . . . . . 26 VAL C . 27298 1 119 . 1 1 26 26 VAL CA C 13 59.550 0.3 . 1 . . . . . 26 VAL CA . 27298 1 120 . 1 1 26 26 VAL N N 15 126.251 0.3 . 1 . . . . . 26 VAL N . 27298 1 121 . 1 1 27 27 GLY H H 1 6.027 0.020 . 1 . . . . . 27 GLY H . 27298 1 122 . 1 1 27 27 GLY C C 13 172.004 0.3 . 1 . . . . . 27 GLY C . 27298 1 123 . 1 1 27 27 GLY CA C 13 44.314 0.3 . 1 . . . . . 27 GLY CA . 27298 1 124 . 1 1 27 27 GLY N N 15 114.301 0.3 . 1 . . . . . 27 GLY N . 27298 1 125 . 1 1 28 28 ILE H H 1 9.507 0.020 . 1 . . . . . 28 ILE H . 27298 1 126 . 1 1 28 28 ILE C C 13 175.419 0.3 . 1 . . . . . 28 ILE C . 27298 1 127 . 1 1 28 28 ILE CA C 13 59.661 0.3 . 1 . . . . . 28 ILE CA . 27298 1 128 . 1 1 28 28 ILE N N 15 113.583 0.3 . 1 . . . . . 28 ILE N . 27298 1 129 . 1 1 29 29 THR H H 1 7.812 0.020 . 1 . . . . . 29 THR H . 27298 1 130 . 1 1 29 29 THR C C 13 174.640 0.3 . 1 . . . . . 29 THR C . 27298 1 131 . 1 1 29 29 THR CA C 13 61.549 0.3 . 1 . . . . . 29 THR CA . 27298 1 132 . 1 1 29 29 THR CB C 13 71.901 0.3 . 1 . . . . . 29 THR CB . 27298 1 133 . 1 1 29 29 THR N N 15 107.148 0.3 . 1 . . . . . 29 THR N . 27298 1 134 . 1 1 30 30 GLU H H 1 7.570 0.020 . 1 . . . . . 30 GLU H . 27298 1 135 . 1 1 30 30 GLU C C 13 178.515 0.3 . 1 . . . . . 30 GLU C . 27298 1 136 . 1 1 30 30 GLU CA C 13 60.115 0.3 . 1 . . . . . 30 GLU CA . 27298 1 137 . 1 1 30 30 GLU CB C 13 29.747 0.3 . 1 . . . . . 30 GLU CB . 27298 1 138 . 1 1 30 30 GLU N N 15 117.939 0.3 . 1 . . . . . 30 GLU N . 27298 1 139 . 1 1 31 31 HIS H H 1 8.549 0.020 . 1 . . . . . 31 HIS H . 27298 1 140 . 1 1 31 31 HIS C C 13 176.308 0.3 . 1 . . . . . 31 HIS C . 27298 1 141 . 1 1 31 31 HIS CA C 13 59.281 0.3 . 1 . . . . . 31 HIS CA . 27298 1 142 . 1 1 31 31 HIS CB C 13 31.040 0.3 . 1 . . . . . 31 HIS CB . 27298 1 143 . 1 1 31 31 HIS N N 15 118.813 0.3 . 1 . . . . . 31 HIS N . 27298 1 144 . 1 1 32 32 ALA H H 1 7.353 0.020 . 1 . . . . . 32 ALA H . 27298 1 145 . 1 1 32 32 ALA C C 13 180.066 0.3 . 1 . . . . . 32 ALA C . 27298 1 146 . 1 1 32 32 ALA CA C 13 55.541 0.3 . 1 . . . . . 32 ALA CA . 27298 1 147 . 1 1 32 32 ALA CB C 13 19.325 0.3 . 1 . . . . . 32 ALA CB . 27298 1 148 . 1 1 32 32 ALA N N 15 119.650 0.3 . 1 . . . . . 32 ALA N . 27298 1 149 . 1 1 33 33 GLN H H 1 8.155 0.020 . 1 . . . . . 33 GLN H . 27298 1 150 . 1 1 33 33 GLN C C 13 176.561 0.3 . 1 . . . . . 33 GLN C . 27298 1 151 . 1 1 33 33 GLN CA C 13 59.066 0.3 . 1 . . . . . 33 GLN CA . 27298 1 152 . 1 1 33 33 GLN CB C 13 25.054 0.3 . 1 . . . . . 33 GLN CB . 27298 1 153 . 1 1 33 33 GLN N N 15 114.551 0.3 . 1 . . . . . 33 GLN N . 27298 1 154 . 1 1 34 34 GLU H H 1 7.579 0.020 . 1 . . . . . 34 GLU H . 27298 1 155 . 1 1 34 34 GLU C C 13 178.972 0.3 . 1 . . . . . 34 GLU C . 27298 1 156 . 1 1 34 34 GLU CA C 13 59.058 0.3 . 1 . . . . . 34 GLU CA . 27298 1 157 . 1 1 34 34 GLU CB C 13 29.182 0.3 . 1 . . . . . 34 GLU CB . 27298 1 158 . 1 1 34 34 GLU N N 15 123.378 0.3 . 1 . . . . . 34 GLU N . 27298 1 159 . 1 1 35 35 LEU H H 1 7.352 0.020 . 1 . . . . . 35 LEU H . 27298 1 160 . 1 1 35 35 LEU C C 13 179.942 0.3 . 1 . . . . . 35 LEU C . 27298 1 161 . 1 1 35 35 LEU CA C 13 57.446 0.3 . 1 . . . . . 35 LEU CA . 27298 1 162 . 1 1 35 35 LEU CB C 13 42.487 0.3 . 1 . . . . . 35 LEU CB . 27298 1 163 . 1 1 35 35 LEU N N 15 118.639 0.3 . 1 . . . . . 35 LEU N . 27298 1 164 . 1 1 36 36 LEU H H 1 7.647 0.020 . 1 . . . . . 36 LEU H . 27298 1 165 . 1 1 36 36 LEU C C 13 178.742 0.3 . 1 . . . . . 36 LEU C . 27298 1 166 . 1 1 36 36 LEU CA C 13 57.749 0.3 . 1 . . . . . 36 LEU CA . 27298 1 167 . 1 1 36 36 LEU CB C 13 43.053 0.3 . 1 . . . . . 36 LEU CB . 27298 1 168 . 1 1 36 36 LEU N N 15 119.491 0.3 . 1 . . . . . 36 LEU N . 27298 1 169 . 1 1 37 37 GLY H H 1 7.817 0.020 . 1 . . . . . 37 GLY H . 27298 1 170 . 1 1 37 37 GLY C C 13 173.718 0.3 . 1 . . . . . 37 GLY C . 27298 1 171 . 1 1 37 37 GLY CA C 13 43.928 0.3 . 1 . . . . . 37 GLY CA . 27298 1 172 . 1 1 37 37 GLY N N 15 107.636 0.3 . 1 . . . . . 37 GLY N . 27298 1 173 . 1 1 38 38 ASP H H 1 7.857 0.020 . 1 . . . . . 38 ASP H . 27298 1 174 . 1 1 38 38 ASP C C 13 176.782 0.3 . 1 . . . . . 38 ASP C . 27298 1 175 . 1 1 38 38 ASP CA C 13 56.182 0.3 . 1 . . . . . 38 ASP CA . 27298 1 176 . 1 1 38 38 ASP CB C 13 41.001 0.3 . 1 . . . . . 38 ASP CB . 27298 1 177 . 1 1 38 38 ASP N N 15 117.931 0.3 . 1 . . . . . 38 ASP N . 27298 1 178 . 1 1 39 39 MET H H 1 9.160 0.020 . 1 . . . . . 39 MET H . 27298 1 179 . 1 1 39 39 MET C C 13 176.893 0.3 . 1 . . . . . 39 MET C . 27298 1 180 . 1 1 39 39 MET CA C 13 54.909 0.3 . 1 . . . . . 39 MET CA . 27298 1 181 . 1 1 39 39 MET CB C 13 31.945 0.3 . 1 . . . . . 39 MET CB . 27298 1 182 . 1 1 39 39 MET N N 15 126.239 0.3 . 1 . . . . . 39 MET N . 27298 1 183 . 1 1 40 40 VAL H H 1 9.286 0.020 . 1 . . . . . 40 VAL H . 27298 1 184 . 1 1 40 40 VAL C C 13 176.411 0.3 . 1 . . . . . 40 VAL C . 27298 1 185 . 1 1 40 40 VAL CA C 13 62.370 0.3 . 1 . . . . . 40 VAL CA . 27298 1 186 . 1 1 40 40 VAL CB C 13 33.701 0.3 . 1 . . . . . 40 VAL CB . 27298 1 187 . 1 1 40 40 VAL N N 15 118.808 0.3 . 1 . . . . . 40 VAL N . 27298 1 188 . 1 1 41 41 PHE H H 1 8.217 0.020 . 1 . . . . . 41 PHE H . 27298 1 189 . 1 1 41 41 PHE C C 13 172.396 0.3 . 1 . . . . . 41 PHE C . 27298 1 190 . 1 1 41 41 PHE CA C 13 57.820 0.3 . 1 . . . . . 41 PHE CA . 27298 1 191 . 1 1 41 41 PHE CB C 13 42.059 0.3 . 1 . . . . . 41 PHE CB . 27298 1 192 . 1 1 41 41 PHE N N 15 122.213 0.3 . 1 . . . . . 41 PHE N . 27298 1 193 . 1 1 42 42 VAL H H 1 8.009 0.020 . 1 . . . . . 42 VAL H . 27298 1 194 . 1 1 42 42 VAL C C 13 172.669 0.3 . 1 . . . . . 42 VAL C . 27298 1 195 . 1 1 42 42 VAL CA C 13 60.843 0.3 . 1 . . . . . 42 VAL CA . 27298 1 196 . 1 1 42 42 VAL CB C 13 33.932 0.3 . 1 . . . . . 42 VAL CB . 27298 1 197 . 1 1 42 42 VAL N N 15 126.925 0.3 . 1 . . . . . 42 VAL N . 27298 1 198 . 1 1 43 43 ASP H H 1 8.746 0.020 . 1 . . . . . 43 ASP H . 27298 1 199 . 1 1 43 43 ASP C C 13 175.852 0.3 . 1 . . . . . 43 ASP C . 27298 1 200 . 1 1 43 43 ASP CA C 13 52.806 0.3 . 1 . . . . . 43 ASP CA . 27298 1 201 . 1 1 43 43 ASP CB C 13 42.889 0.3 . 1 . . . . . 43 ASP CB . 27298 1 202 . 1 1 43 43 ASP N N 15 128.080 0.3 . 1 . . . . . 43 ASP N . 27298 1 203 . 1 1 44 44 LEU H H 1 7.796 0.020 . 1 . . . . . 44 LEU H . 27298 1 204 . 1 1 44 44 LEU C C 13 175.480 0.3 . 1 . . . . . 44 LEU C . 27298 1 205 . 1 1 44 44 LEU CA C 13 52.354 0.3 . 1 . . . . . 44 LEU CA . 27298 1 206 . 1 1 44 44 LEU N N 15 125.023 0.3 . 1 . . . . . 44 LEU N . 27298 1 207 . 1 1 45 45 PRO C C 13 174.256 0.3 . 1 . . . . . 45 PRO C . 27298 1 208 . 1 1 45 45 PRO CA C 13 61.973 0.3 . 1 . . . . . 45 PRO CA . 27298 1 209 . 1 1 45 45 PRO CB C 13 31.471 0.3 . 1 . . . . . 45 PRO CB . 27298 1 210 . 1 1 46 46 GLU H H 1 8.103 0.020 . 1 . . . . . 46 GLU H . 27298 1 211 . 1 1 46 46 GLU C C 13 176.505 0.3 . 1 . . . . . 46 GLU C . 27298 1 212 . 1 1 46 46 GLU CA C 13 55.659 0.3 . 1 . . . . . 46 GLU CA . 27298 1 213 . 1 1 46 46 GLU CB C 13 30.718 0.3 . 1 . . . . . 46 GLU CB . 27298 1 214 . 1 1 46 46 GLU N N 15 118.769 0.3 . 1 . . . . . 46 GLU N . 27298 1 215 . 1 1 47 47 VAL H H 1 8.350 0.020 . 1 . . . . . 47 VAL H . 27298 1 216 . 1 1 47 47 VAL C C 13 177.639 0.3 . 1 . . . . . 47 VAL C . 27298 1 217 . 1 1 47 47 VAL CA C 13 65.761 0.3 . 1 . . . . . 47 VAL CA . 27298 1 218 . 1 1 47 47 VAL CB C 13 30.678 0.3 . 1 . . . . . 47 VAL CB . 27298 1 219 . 1 1 47 47 VAL N N 15 125.247 0.3 . 1 . . . . . 47 VAL N . 27298 1 220 . 1 1 48 48 GLY H H 1 9.006 0.020 . 1 . . . . . 48 GLY H . 27298 1 221 . 1 1 48 48 GLY C C 13 174.390 0.3 . 1 . . . . . 48 GLY C . 27298 1 222 . 1 1 48 48 GLY CA C 13 44.641 0.3 . 1 . . . . . 48 GLY CA . 27298 1 223 . 1 1 48 48 GLY N N 15 117.904 0.3 . 1 . . . . . 48 GLY N . 27298 1 224 . 1 1 49 49 ALA H H 1 7.686 0.020 . 1 . . . . . 49 ALA H . 27298 1 225 . 1 1 49 49 ALA C C 13 176.939 0.3 . 1 . . . . . 49 ALA C . 27298 1 226 . 1 1 49 49 ALA CA C 13 52.901 0.3 . 1 . . . . . 49 ALA CA . 27298 1 227 . 1 1 49 49 ALA CB C 13 19.002 0.3 . 1 . . . . . 49 ALA CB . 27298 1 228 . 1 1 49 49 ALA N N 15 124.041 0.3 . 1 . . . . . 49 ALA N . 27298 1 229 . 1 1 50 50 THR H H 1 8.352 0.020 . 1 . . . . . 50 THR H . 27298 1 230 . 1 1 50 50 THR C C 13 174.967 0.3 . 1 . . . . . 50 THR C . 27298 1 231 . 1 1 50 50 THR CA C 13 62.017 0.3 . 1 . . . . . 50 THR CA . 27298 1 232 . 1 1 50 50 THR CB C 13 69.891 0.3 . 1 . . . . . 50 THR CB . 27298 1 233 . 1 1 50 50 THR N N 15 116.841 0.3 . 1 . . . . . 50 THR N . 27298 1 234 . 1 1 51 51 VAL H H 1 9.130 0.020 . 1 . . . . . 51 VAL H . 27298 1 235 . 1 1 51 51 VAL C C 13 175.912 0.3 . 1 . . . . . 51 VAL C . 27298 1 236 . 1 1 51 51 VAL CA C 13 59.094 0.3 . 1 . . . . . 51 VAL CA . 27298 1 237 . 1 1 51 51 VAL CB C 13 35.676 0.3 . 1 . . . . . 51 VAL CB . 27298 1 238 . 1 1 51 51 VAL N N 15 119.144 0.3 . 1 . . . . . 51 VAL N . 27298 1 239 . 1 1 52 52 SER H H 1 8.864 0.020 . 1 . . . . . 52 SER H . 27298 1 240 . 1 1 52 52 SER C C 13 173.300 0.3 . 1 . . . . . 52 SER C . 27298 1 241 . 1 1 52 52 SER CA C 13 57.380 0.3 . 1 . . . . . 52 SER CA . 27298 1 242 . 1 1 52 52 SER CB C 13 64.546 0.3 . 1 . . . . . 52 SER CB . 27298 1 243 . 1 1 52 52 SER N N 15 120.960 0.3 . 1 . . . . . 52 SER N . 27298 1 244 . 1 1 53 53 ALA H H 1 8.214 0.020 . 1 . . . . . 53 ALA H . 27298 1 245 . 1 1 53 53 ALA C C 13 178.602 0.3 . 1 . . . . . 53 ALA C . 27298 1 246 . 1 1 53 53 ALA CA C 13 53.709 0.3 . 1 . . . . . 53 ALA CA . 27298 1 247 . 1 1 53 53 ALA CB C 13 17.533 0.3 . 1 . . . . . 53 ALA CB . 27298 1 248 . 1 1 53 53 ALA N N 15 127.532 0.3 . 1 . . . . . 53 ALA N . 27298 1 249 . 1 1 54 54 GLY H H 1 9.335 0.020 . 1 . . . . . 54 GLY H . 27298 1 250 . 1 1 54 54 GLY C C 13 174.659 0.3 . 1 . . . . . 54 GLY C . 27298 1 251 . 1 1 54 54 GLY CA C 13 44.760 0.3 . 1 . . . . . 54 GLY CA . 27298 1 252 . 1 1 54 54 GLY N N 15 113.401 0.3 . 1 . . . . . 54 GLY N . 27298 1 253 . 1 1 55 55 ASP H H 1 8.391 0.020 . 1 . . . . . 55 ASP H . 27298 1 254 . 1 1 55 55 ASP C C 13 176.799 0.3 . 1 . . . . . 55 ASP C . 27298 1 255 . 1 1 55 55 ASP CA C 13 55.425 0.3 . 1 . . . . . 55 ASP CA . 27298 1 256 . 1 1 55 55 ASP CB C 13 41.156 0.3 . 1 . . . . . 55 ASP CB . 27298 1 257 . 1 1 55 55 ASP N N 15 122.205 0.3 . 1 . . . . . 55 ASP N . 27298 1 258 . 1 1 56 56 ASP H H 1 9.007 0.020 . 1 . . . . . 56 ASP H . 27298 1 259 . 1 1 56 56 ASP C C 13 175.968 0.3 . 1 . . . . . 56 ASP C . 27298 1 260 . 1 1 56 56 ASP CA C 13 55.164 0.3 . 1 . . . . . 56 ASP CA . 27298 1 261 . 1 1 56 56 ASP CB C 13 39.169 0.3 . 1 . . . . . 56 ASP CB . 27298 1 262 . 1 1 56 56 ASP N N 15 120.930 0.3 . 1 . . . . . 56 ASP N . 27298 1 263 . 1 1 57 57 CYS H H 1 8.704 0.020 . 1 . . . . . 57 CYS H . 27298 1 264 . 1 1 57 57 CYS C C 13 172.012 0.3 . 1 . . . . . 57 CYS C . 27298 1 265 . 1 1 57 57 CYS CA C 13 59.218 0.3 . 1 . . . . . 57 CYS CA . 27298 1 266 . 1 1 57 57 CYS CB C 13 29.580 0.3 . 1 . . . . . 57 CYS CB . 27298 1 267 . 1 1 57 57 CYS N N 15 119.374 0.3 . 1 . . . . . 57 CYS N . 27298 1 268 . 1 1 58 58 ALA H H 1 8.022 0.020 . 1 . . . . . 58 ALA H . 27298 1 269 . 1 1 58 58 ALA C C 13 175.662 0.3 . 1 . . . . . 58 ALA C . 27298 1 270 . 1 1 58 58 ALA CA C 13 51.000 0.3 . 1 . . . . . 58 ALA CA . 27298 1 271 . 1 1 58 58 ALA CB C 13 22.282 0.3 . 1 . . . . . 58 ALA CB . 27298 1 272 . 1 1 58 58 ALA N N 15 122.541 0.3 . 1 . . . . . 58 ALA N . 27298 1 273 . 1 1 59 59 VAL H H 1 8.111 0.020 . 1 . . . . . 59 VAL H . 27298 1 274 . 1 1 59 59 VAL C C 13 173.930 0.3 . 1 . . . . . 59 VAL C . 27298 1 275 . 1 1 59 59 VAL CA C 13 62.277 0.3 . 1 . . . . . 59 VAL CA . 27298 1 276 . 1 1 59 59 VAL CB C 13 36.280 0.3 . 1 . . . . . 59 VAL CB . 27298 1 277 . 1 1 59 59 VAL N N 15 120.792 0.3 . 1 . . . . . 59 VAL N . 27298 1 278 . 1 1 60 60 ALA H H 1 8.749 0.020 . 1 . . . . . 60 ALA H . 27298 1 279 . 1 1 60 60 ALA C C 13 174.351 0.3 . 1 . . . . . 60 ALA C . 27298 1 280 . 1 1 60 60 ALA CA C 13 50.987 0.3 . 1 . . . . . 60 ALA CA . 27298 1 281 . 1 1 60 60 ALA CB C 13 19.429 0.3 . 1 . . . . . 60 ALA CB . 27298 1 282 . 1 1 60 60 ALA N N 15 129.781 0.3 . 1 . . . . . 60 ALA N . 27298 1 283 . 1 1 61 61 GLU H H 1 9.170 0.020 . 1 . . . . . 61 GLU H . 27298 1 284 . 1 1 61 61 GLU C C 13 174.452 0.3 . 1 . . . . . 61 GLU C . 27298 1 285 . 1 1 61 61 GLU CA C 13 55.536 0.3 . 1 . . . . . 61 GLU CA . 27298 1 286 . 1 1 61 61 GLU CB C 13 31.723 0.3 . 1 . . . . . 61 GLU CB . 27298 1 287 . 1 1 61 61 GLU N N 15 125.176 0.3 . 1 . . . . . 61 GLU N . 27298 1 288 . 1 1 62 62 SER H H 1 9.392 0.020 . 1 . . . . . 62 SER H . 27298 1 289 . 1 1 62 62 SER C C 13 174.915 0.3 . 1 . . . . . 62 SER C . 27298 1 290 . 1 1 62 62 SER CA C 13 55.830 0.3 . 1 . . . . . 62 SER CA . 27298 1 291 . 1 1 62 62 SER CB C 13 69.079 0.3 . 1 . . . . . 62 SER CB . 27298 1 292 . 1 1 62 62 SER N N 15 125.913 0.3 . 1 . . . . . 62 SER N . 27298 1 293 . 1 1 63 63 VAL H H 1 8.487 0.020 . 1 . . . . . 63 VAL H . 27298 1 294 . 1 1 63 63 VAL C C 13 176.383 0.3 . 1 . . . . . 63 VAL C . 27298 1 295 . 1 1 63 63 VAL CA C 13 64.346 0.3 . 1 . . . . . 63 VAL CA . 27298 1 296 . 1 1 63 63 VAL CB C 13 31.592 0.3 . 1 . . . . . 63 VAL CB . 27298 1 297 . 1 1 63 63 VAL N N 15 113.592 0.3 . 1 . . . . . 63 VAL N . 27298 1 298 . 1 1 64 64 LYS H H 1 7.996 0.020 . 1 . . . . . 64 LYS H . 27298 1 299 . 1 1 64 64 LYS C C 13 175.976 0.3 . 1 . . . . . 64 LYS C . 27298 1 300 . 1 1 64 64 LYS CA C 13 57.310 0.3 . 1 . . . . . 64 LYS CA . 27298 1 301 . 1 1 64 64 LYS CB C 13 34.797 0.3 . 1 . . . . . 64 LYS CB . 27298 1 302 . 1 1 64 64 LYS N N 15 118.821 0.3 . 1 . . . . . 64 LYS N . 27298 1 303 . 1 1 65 65 ALA H H 1 7.694 0.020 . 1 . . . . . 65 ALA H . 27298 1 304 . 1 1 65 65 ALA C C 13 173.998 0.3 . 1 . . . . . 65 ALA C . 27298 1 305 . 1 1 65 65 ALA CA C 13 52.264 0.3 . 1 . . . . . 65 ALA CA . 27298 1 306 . 1 1 65 65 ALA CB C 13 22.282 0.3 . 1 . . . . . 65 ALA CB . 27298 1 307 . 1 1 65 65 ALA N N 15 122.011 0.3 . 1 . . . . . 65 ALA N . 27298 1 308 . 1 1 66 66 ALA H H 1 8.114 0.020 . 1 . . . . . 66 ALA H . 27298 1 309 . 1 1 66 66 ALA C C 13 176.927 0.3 . 1 . . . . . 66 ALA C . 27298 1 310 . 1 1 66 66 ALA CA C 13 51.256 0.3 . 1 . . . . . 66 ALA CA . 27298 1 311 . 1 1 66 66 ALA CB C 13 20.362 0.3 . 1 . . . . . 66 ALA CB . 27298 1 312 . 1 1 66 66 ALA N N 15 121.325 0.3 . 1 . . . . . 66 ALA N . 27298 1 313 . 1 1 67 67 SER H H 1 8.898 0.020 . 1 . . . . . 67 SER H . 27298 1 314 . 1 1 67 67 SER C C 13 173.604 0.3 . 1 . . . . . 67 SER C . 27298 1 315 . 1 1 67 67 SER CA C 13 57.670 0.3 . 1 . . . . . 67 SER CA . 27298 1 316 . 1 1 67 67 SER CB C 13 66.137 0.3 . 1 . . . . . 67 SER CB . 27298 1 317 . 1 1 67 67 SER N N 15 118.540 0.3 . 1 . . . . . 67 SER N . 27298 1 318 . 1 1 68 68 ASP H H 1 8.282 0.020 . 1 . . . . . 68 ASP H . 27298 1 319 . 1 1 68 68 ASP C C 13 174.364 0.3 . 1 . . . . . 68 ASP C . 27298 1 320 . 1 1 68 68 ASP CA C 13 56.242 0.3 . 1 . . . . . 68 ASP CA . 27298 1 321 . 1 1 68 68 ASP CB C 13 41.788 0.3 . 1 . . . . . 68 ASP CB . 27298 1 322 . 1 1 68 68 ASP N N 15 127.075 0.3 . 1 . . . . . 68 ASP N . 27298 1 323 . 1 1 69 69 ILE H H 1 8.220 0.020 . 1 . . . . . 69 ILE H . 27298 1 324 . 1 1 69 69 ILE C C 13 172.422 0.3 . 1 . . . . . 69 ILE C . 27298 1 325 . 1 1 69 69 ILE N N 15 123.330 0.3 . 1 . . . . . 69 ILE N . 27298 1 326 . 1 1 72 72 PRO C C 13 175.202 0.3 . 1 . . . . . 72 PRO C . 27298 1 327 . 1 1 72 72 PRO CA C 13 64.266 0.3 . 1 . . . . . 72 PRO CA . 27298 1 328 . 1 1 72 72 PRO CB C 13 32.089 0.3 . 1 . . . . . 72 PRO CB . 27298 1 329 . 1 1 73 73 VAL H H 1 6.782 0.020 . 1 . . . . . 73 VAL H . 27298 1 330 . 1 1 73 73 VAL C C 13 172.941 0.3 . 1 . . . . . 73 VAL C . 27298 1 331 . 1 1 73 73 VAL CA C 13 57.783 0.3 . 1 . . . . . 73 VAL CA . 27298 1 332 . 1 1 73 73 VAL CB C 13 34.997 0.3 . 1 . . . . . 73 VAL CB . 27298 1 333 . 1 1 73 73 VAL N N 15 104.024 0.3 . 1 . . . . . 73 VAL N . 27298 1 334 . 1 1 74 74 SER H H 1 10.611 0.020 . 1 . . . . . 74 SER H . 27298 1 335 . 1 1 74 74 SER C C 13 175.645 0.3 . 1 . . . . . 74 SER C . 27298 1 336 . 1 1 74 74 SER CA C 13 57.865 0.3 . 1 . . . . . 74 SER CA . 27298 1 337 . 1 1 74 74 SER CB C 13 62.884 0.3 . 1 . . . . . 74 SER CB . 27298 1 338 . 1 1 74 74 SER N N 15 116.548 0.3 . 1 . . . . . 74 SER N . 27298 1 339 . 1 1 75 75 GLY H H 1 8.952 0.020 . 1 . . . . . 75 GLY H . 27298 1 340 . 1 1 75 75 GLY C C 13 170.371 0.3 . 1 . . . . . 75 GLY C . 27298 1 341 . 1 1 75 75 GLY CA C 13 46.304 0.3 . 1 . . . . . 75 GLY CA . 27298 1 342 . 1 1 75 75 GLY N N 15 112.216 0.3 . 1 . . . . . 75 GLY N . 27298 1 343 . 1 1 76 76 GLU H H 1 7.904 0.020 . 1 . . . . . 76 GLU H . 27298 1 344 . 1 1 76 76 GLU C C 13 176.304 0.3 . 1 . . . . . 76 GLU C . 27298 1 345 . 1 1 76 76 GLU CA C 13 53.766 0.3 . 1 . . . . . 76 GLU CA . 27298 1 346 . 1 1 76 76 GLU CB C 13 33.471 0.3 . 1 . . . . . 76 GLU CB . 27298 1 347 . 1 1 76 76 GLU N N 15 120.974 0.3 . 1 . . . . . 76 GLU N . 27298 1 348 . 1 1 77 77 ILE H H 1 9.116 0.020 . 1 . . . . . 77 ILE H . 27298 1 349 . 1 1 77 77 ILE C C 13 177.382 0.3 . 1 . . . . . 77 ILE C . 27298 1 350 . 1 1 77 77 ILE CA C 13 60.783 0.3 . 1 . . . . . 77 ILE CA . 27298 1 351 . 1 1 77 77 ILE CB C 13 35.439 0.3 . 1 . . . . . 77 ILE CB . 27298 1 352 . 1 1 77 77 ILE N N 15 127.489 0.3 . 1 . . . . . 77 ILE N . 27298 1 353 . 1 1 78 78 VAL H H 1 8.604 0.020 . 1 . . . . . 78 VAL H . 27298 1 354 . 1 1 78 78 VAL C C 13 176.004 0.3 . 1 . . . . . 78 VAL C . 27298 1 355 . 1 1 78 78 VAL CA C 13 62.070 0.3 . 1 . . . . . 78 VAL CA . 27298 1 356 . 1 1 78 78 VAL CB C 13 32.852 0.3 . 1 . . . . . 78 VAL CB . 27298 1 357 . 1 1 78 78 VAL N N 15 123.994 0.3 . 1 . . . . . 78 VAL N . 27298 1 358 . 1 1 79 79 ALA H H 1 7.814 0.020 . 1 . . . . . 79 ALA H . 27298 1 359 . 1 1 79 79 ALA C C 13 175.539 0.3 . 1 . . . . . 79 ALA C . 27298 1 360 . 1 1 79 79 ALA CA C 13 52.806 0.3 . 1 . . . . . 79 ALA CA . 27298 1 361 . 1 1 79 79 ALA CB C 13 22.372 0.3 . 1 . . . . . 79 ALA CB . 27298 1 362 . 1 1 79 79 ALA N N 15 121.305 0.3 . 1 . . . . . 79 ALA N . 27298 1 363 . 1 1 80 80 VAL H H 1 8.991 0.020 . 1 . . . . . 80 VAL H . 27298 1 364 . 1 1 80 80 VAL C C 13 174.193 0.3 . 1 . . . . . 80 VAL C . 27298 1 365 . 1 1 80 80 VAL CA C 13 59.736 0.3 . 1 . . . . . 80 VAL CA . 27298 1 366 . 1 1 80 80 VAL CB C 13 36.050 0.3 . 1 . . . . . 80 VAL CB . 27298 1 367 . 1 1 80 80 VAL N N 15 113.483 0.3 . 1 . . . . . 80 VAL N . 27298 1 368 . 1 1 81 81 ASN H H 1 7.203 0.020 . 1 . . . . . 81 ASN H . 27298 1 369 . 1 1 81 81 ASN C C 13 175.112 0.3 . 1 . . . . . 81 ASN C . 27298 1 370 . 1 1 81 81 ASN CA C 13 51.271 0.3 . 1 . . . . . 81 ASN CA . 27298 1 371 . 1 1 81 81 ASN CB C 13 34.508 0.3 . 1 . . . . . 81 ASN CB . 27298 1 372 . 1 1 81 81 ASN N N 15 119.372 0.3 . 1 . . . . . 81 ASN N . 27298 1 373 . 1 1 82 82 ASP H H 1 7.708 0.020 . 1 . . . . . 82 ASP H . 27298 1 374 . 1 1 82 82 ASP C C 13 178.001 0.3 . 1 . . . . . 82 ASP C . 27298 1 375 . 1 1 82 82 ASP CA C 13 56.689 0.3 . 1 . . . . . 82 ASP CA . 27298 1 376 . 1 1 82 82 ASP CB C 13 40.976 0.3 . 1 . . . . . 82 ASP CB . 27298 1 377 . 1 1 82 82 ASP N N 15 123.835 0.3 . 1 . . . . . 82 ASP N . 27298 1 378 . 1 1 83 83 ALA H H 1 7.544 0.020 . 1 . . . . . 83 ALA H . 27298 1 379 . 1 1 83 83 ALA C C 13 180.287 0.3 . 1 . . . . . 83 ALA C . 27298 1 380 . 1 1 83 83 ALA CA C 13 54.673 0.3 . 1 . . . . . 83 ALA CA . 27298 1 381 . 1 1 83 83 ALA CB C 13 17.931 0.3 . 1 . . . . . 83 ALA CB . 27298 1 382 . 1 1 83 83 ALA N N 15 122.236 0.3 . 1 . . . . . 83 ALA N . 27298 1 383 . 1 1 84 84 LEU H H 1 7.584 0.020 . 1 . . . . . 84 LEU H . 27298 1 384 . 1 1 84 84 LEU C C 13 177.951 0.3 . 1 . . . . . 84 LEU C . 27298 1 385 . 1 1 84 84 LEU CA C 13 56.171 0.3 . 1 . . . . . 84 LEU CA . 27298 1 386 . 1 1 84 84 LEU CB C 13 41.117 0.3 . 1 . . . . . 84 LEU CB . 27298 1 387 . 1 1 84 84 LEU N N 15 114.093 0.3 . 1 . . . . . 84 LEU N . 27298 1 388 . 1 1 85 85 SER H H 1 7.453 0.020 . 1 . . . . . 85 SER H . 27298 1 389 . 1 1 85 85 SER C C 13 174.997 0.3 . 1 . . . . . 85 SER C . 27298 1 390 . 1 1 85 85 SER CA C 13 60.753 0.3 . 1 . . . . . 85 SER CA . 27298 1 391 . 1 1 85 85 SER CB C 13 62.349 0.3 . 1 . . . . . 85 SER CB . 27298 1 392 . 1 1 85 85 SER N N 15 114.187 0.3 . 1 . . . . . 85 SER N . 27298 1 393 . 1 1 86 86 ASP H H 1 7.188 0.020 . 1 . . . . . 86 ASP H . 27298 1 394 . 1 1 86 86 ASP C C 13 176.793 0.3 . 1 . . . . . 86 ASP C . 27298 1 395 . 1 1 86 86 ASP CA C 13 55.510 0.3 . 1 . . . . . 86 ASP CA . 27298 1 396 . 1 1 86 86 ASP CB C 13 42.872 0.3 . 1 . . . . . 86 ASP CB . 27298 1 397 . 1 1 86 86 ASP N N 15 117.740 0.3 . 1 . . . . . 86 ASP N . 27298 1 398 . 1 1 87 87 SER H H 1 7.848 0.020 . 1 . . . . . 87 SER H . 27298 1 399 . 1 1 87 87 SER C C 13 176.916 0.3 . 1 . . . . . 87 SER C . 27298 1 400 . 1 1 87 87 SER CA C 13 54.431 0.3 . 1 . . . . . 87 SER CA . 27298 1 401 . 1 1 87 87 SER N N 15 114.014 0.3 . 1 . . . . . 87 SER N . 27298 1 402 . 1 1 88 88 PRO C C 13 176.473 0.3 . 1 . . . . . 88 PRO C . 27298 1 403 . 1 1 88 88 PRO CA C 13 65.503 0.3 . 1 . . . . . 88 PRO CA . 27298 1 404 . 1 1 88 88 PRO CB C 13 30.526 0.3 . 1 . . . . . 88 PRO CB . 27298 1 405 . 1 1 89 89 GLU H H 1 9.595 0.020 . 1 . . . . . 89 GLU H . 27298 1 406 . 1 1 89 89 GLU C C 13 177.994 0.3 . 1 . . . . . 89 GLU C . 27298 1 407 . 1 1 89 89 GLU CA C 13 58.689 0.3 . 1 . . . . . 89 GLU CA . 27298 1 408 . 1 1 89 89 GLU CB C 13 27.254 0.3 . 1 . . . . . 89 GLU CB . 27298 1 409 . 1 1 89 89 GLU N N 15 117.830 0.3 . 1 . . . . . 89 GLU N . 27298 1 410 . 1 1 90 90 LEU H H 1 7.731 0.020 . 1 . . . . . 90 LEU H . 27298 1 411 . 1 1 90 90 LEU C C 13 179.320 0.3 . 1 . . . . . 90 LEU C . 27298 1 412 . 1 1 90 90 LEU CA C 13 57.682 0.3 . 1 . . . . . 90 LEU CA . 27298 1 413 . 1 1 90 90 LEU CB C 13 42.511 0.3 . 1 . . . . . 90 LEU CB . 27298 1 414 . 1 1 90 90 LEU N N 15 125.899 0.3 . 1 . . . . . 90 LEU N . 27298 1 415 . 1 1 91 91 VAL H H 1 7.708 0.020 . 1 . . . . . 91 VAL H . 27298 1 416 . 1 1 91 91 VAL C C 13 175.385 0.3 . 1 . . . . . 91 VAL C . 27298 1 417 . 1 1 91 91 VAL CA C 13 66.840 0.3 . 1 . . . . . 91 VAL CA . 27298 1 418 . 1 1 91 91 VAL CB C 13 31.640 0.3 . 1 . . . . . 91 VAL CB . 27298 1 419 . 1 1 91 91 VAL N N 15 117.269 0.3 . 1 . . . . . 91 VAL N . 27298 1 420 . 1 1 92 92 ASN H H 1 6.801 0.020 . 1 . . . . . 92 ASN H . 27298 1 421 . 1 1 92 92 ASN C C 13 177.104 0.3 . 1 . . . . . 92 ASN C . 27298 1 422 . 1 1 92 92 ASN CA C 13 56.147 0.3 . 1 . . . . . 92 ASN CA . 27298 1 423 . 1 1 92 92 ASN CB C 13 41.484 0.3 . 1 . . . . . 92 ASN CB . 27298 1 424 . 1 1 92 92 ASN N N 15 108.920 0.3 . 1 . . . . . 92 ASN N . 27298 1 425 . 1 1 93 93 SER H H 1 8.145 0.020 . 1 . . . . . 93 SER H . 27298 1 426 . 1 1 93 93 SER C C 13 176.208 0.3 . 1 . . . . . 93 SER C . 27298 1 427 . 1 1 93 93 SER CA C 13 60.175 0.3 . 1 . . . . . 93 SER CA . 27298 1 428 . 1 1 93 93 SER CB C 13 63.643 0.3 . 1 . . . . . 93 SER CB . 27298 1 429 . 1 1 93 93 SER N N 15 112.617 0.3 . 1 . . . . . 93 SER N . 27298 1 430 . 1 1 94 94 GLU H H 1 8.283 0.020 . 1 . . . . . 94 GLU H . 27298 1 431 . 1 1 94 94 GLU C C 13 174.656 0.3 . 1 . . . . . 94 GLU C . 27298 1 432 . 1 1 94 94 GLU CA C 13 53.889 0.3 . 1 . . . . . 94 GLU CA . 27298 1 433 . 1 1 94 94 GLU N N 15 120.988 0.3 . 1 . . . . . 94 GLU N . 27298 1 434 . 1 1 95 95 PRO C C 13 177.970 0.3 . 1 . . . . . 95 PRO C . 27298 1 435 . 1 1 95 95 PRO CA C 13 66.081 0.3 . 1 . . . . . 95 PRO CA . 27298 1 436 . 1 1 95 95 PRO CB C 13 30.233 0.3 . 1 . . . . . 95 PRO CB . 27298 1 437 . 1 1 96 96 TYR H H 1 7.936 0.020 . 1 . . . . . 96 TYR H . 27298 1 438 . 1 1 96 96 TYR C C 13 175.829 0.3 . 1 . . . . . 96 TYR C . 27298 1 439 . 1 1 96 96 TYR CA C 13 57.775 0.3 . 1 . . . . . 96 TYR CA . 27298 1 440 . 1 1 96 96 TYR CB C 13 38.309 0.3 . 1 . . . . . 96 TYR CB . 27298 1 441 . 1 1 96 96 TYR N N 15 110.877 0.3 . 1 . . . . . 96 TYR N . 27298 1 442 . 1 1 97 97 ALA H H 1 7.750 0.020 . 1 . . . . . 97 ALA H . 27298 1 443 . 1 1 97 97 ALA C C 13 177.088 0.3 . 1 . . . . . 97 ALA C . 27298 1 444 . 1 1 97 97 ALA CA C 13 51.181 0.3 . 1 . . . . . 97 ALA CA . 27298 1 445 . 1 1 97 97 ALA CB C 13 19.275 0.3 . 1 . . . . . 97 ALA CB . 27298 1 446 . 1 1 97 97 ALA N N 15 126.549 0.3 . 1 . . . . . 97 ALA N . 27298 1 447 . 1 1 98 98 GLY H H 1 9.582 0.020 . 1 . . . . . 98 GLY H . 27298 1 448 . 1 1 98 98 GLY C C 13 172.313 0.3 . 1 . . . . . 98 GLY C . 27298 1 449 . 1 1 98 98 GLY CA C 13 47.621 0.3 . 1 . . . . . 98 GLY CA . 27298 1 450 . 1 1 98 98 GLY N N 15 114.805 0.3 . 1 . . . . . 98 GLY N . 27298 1 451 . 1 1 99 99 GLY H H 1 8.527 0.020 . 1 . . . . . 99 GLY H . 27298 1 452 . 1 1 99 99 GLY C C 13 172.995 0.3 . 1 . . . . . 99 GLY C . 27298 1 453 . 1 1 99 99 GLY CA C 13 45.099 0.3 . 1 . . . . . 99 GLY CA . 27298 1 454 . 1 1 99 99 GLY N N 15 107.239 0.3 . 1 . . . . . 99 GLY N . 27298 1 455 . 1 1 100 100 TRP H H 1 7.133 0.020 . 1 . . . . . 100 TRP H . 27298 1 456 . 1 1 100 100 TRP C C 13 172.236 0.3 . 1 . . . . . 100 TRP C . 27298 1 457 . 1 1 100 100 TRP CA C 13 57.569 0.3 . 1 . . . . . 100 TRP CA . 27298 1 458 . 1 1 100 100 TRP CB C 13 28.157 0.3 . 1 . . . . . 100 TRP CB . 27298 1 459 . 1 1 100 100 TRP N N 15 117.344 0.3 . 1 . . . . . 100 TRP N . 27298 1 460 . 1 1 101 101 ILE H H 1 8.703 0.020 . 1 . . . . . 101 ILE H . 27298 1 461 . 1 1 101 101 ILE C C 13 175.008 0.3 . 1 . . . . . 101 ILE C . 27298 1 462 . 1 1 101 101 ILE CA C 13 63.863 0.3 . 1 . . . . . 101 ILE CA . 27298 1 463 . 1 1 101 101 ILE CB C 13 39.230 0.3 . 1 . . . . . 101 ILE CB . 27298 1 464 . 1 1 101 101 ILE N N 15 116.028 0.3 . 1 . . . . . 101 ILE N . 27298 1 465 . 1 1 102 102 PHE H H 1 7.678 0.020 . 1 . . . . . 102 PHE H . 27298 1 466 . 1 1 102 102 PHE C C 13 171.691 0.3 . 1 . . . . . 102 PHE C . 27298 1 467 . 1 1 102 102 PHE CA C 13 56.092 0.3 . 1 . . . . . 102 PHE CA . 27298 1 468 . 1 1 102 102 PHE CB C 13 41.337 0.3 . 1 . . . . . 102 PHE CB . 27298 1 469 . 1 1 102 102 PHE N N 15 111.740 0.3 . 1 . . . . . 102 PHE N . 27298 1 470 . 1 1 103 103 LYS H H 1 9.021 0.020 . 1 . . . . . 103 LYS H . 27298 1 471 . 1 1 103 103 LYS C C 13 175.947 0.3 . 1 . . . . . 103 LYS C . 27298 1 472 . 1 1 103 103 LYS CA C 13 55.072 0.3 . 1 . . . . . 103 LYS CA . 27298 1 473 . 1 1 103 103 LYS CB C 13 36.708 0.3 . 1 . . . . . 103 LYS CB . 27298 1 474 . 1 1 103 103 LYS N N 15 119.734 0.3 . 1 . . . . . 103 LYS N . 27298 1 475 . 1 1 104 104 ILE H H 1 9.822 0.020 . 1 . . . . . 104 ILE H . 27298 1 476 . 1 1 104 104 ILE C C 13 172.701 0.3 . 1 . . . . . 104 ILE C . 27298 1 477 . 1 1 104 104 ILE CA C 13 58.770 0.3 . 1 . . . . . 104 ILE CA . 27298 1 478 . 1 1 104 104 ILE CB C 13 44.875 0.3 . 1 . . . . . 104 ILE CB . 27298 1 479 . 1 1 104 104 ILE N N 15 124.259 0.3 . 1 . . . . . 104 ILE N . 27298 1 480 . 1 1 105 105 LYS H H 1 9.055 0.020 . 1 . . . . . 105 LYS H . 27298 1 481 . 1 1 105 105 LYS C C 13 176.331 0.3 . 1 . . . . . 105 LYS C . 27298 1 482 . 1 1 105 105 LYS CA C 13 54.336 0.3 . 1 . . . . . 105 LYS CA . 27298 1 483 . 1 1 105 105 LYS CB C 13 33.299 0.3 . 1 . . . . . 105 LYS CB . 27298 1 484 . 1 1 105 105 LYS N N 15 129.436 0.3 . 1 . . . . . 105 LYS N . 27298 1 485 . 1 1 106 106 ALA H H 1 9.137 0.020 . 1 . . . . . 106 ALA H . 27298 1 486 . 1 1 106 106 ALA C C 13 178.021 0.3 . 1 . . . . . 106 ALA C . 27298 1 487 . 1 1 106 106 ALA CA C 13 52.736 0.3 . 1 . . . . . 106 ALA CA . 27298 1 488 . 1 1 106 106 ALA CB C 13 18.941 0.3 . 1 . . . . . 106 ALA CB . 27298 1 489 . 1 1 106 106 ALA N N 15 135.198 0.3 . 1 . . . . . 106 ALA N . 27298 1 490 . 1 1 107 107 SER H H 1 8.235 0.020 . 1 . . . . . 107 SER H . 27298 1 491 . 1 1 107 107 SER C C 13 175.402 0.3 . 1 . . . . . 107 SER C . 27298 1 492 . 1 1 107 107 SER CA C 13 59.085 0.3 . 1 . . . . . 107 SER CA . 27298 1 493 . 1 1 107 107 SER CB C 13 64.817 0.3 . 1 . . . . . 107 SER CB . 27298 1 494 . 1 1 107 107 SER N N 15 118.018 0.3 . 1 . . . . . 107 SER N . 27298 1 495 . 1 1 108 108 ASP H H 1 9.884 0.020 . 1 . . . . . 108 ASP H . 27298 1 496 . 1 1 108 108 ASP C C 13 176.193 0.3 . 1 . . . . . 108 ASP C . 27298 1 497 . 1 1 108 108 ASP CA C 13 53.606 0.3 . 1 . . . . . 108 ASP CA . 27298 1 498 . 1 1 108 108 ASP CB C 13 40.940 0.3 . 1 . . . . . 108 ASP CB . 27298 1 499 . 1 1 108 108 ASP N N 15 126.147 0.3 . 1 . . . . . 108 ASP N . 27298 1 500 . 1 1 109 109 GLU H H 1 9.061 0.020 . 1 . . . . . 109 GLU H . 27298 1 501 . 1 1 109 109 GLU C C 13 178.951 0.3 . 1 . . . . . 109 GLU C . 27298 1 502 . 1 1 109 109 GLU CA C 13 59.426 0.3 . 1 . . . . . 109 GLU CA . 27298 1 503 . 1 1 109 109 GLU CB C 13 29.055 0.3 . 1 . . . . . 109 GLU CB . 27298 1 504 . 1 1 109 109 GLU N N 15 124.078 0.3 . 1 . . . . . 109 GLU N . 27298 1 505 . 1 1 110 110 SER H H 1 8.422 0.020 . 1 . . . . . 110 SER H . 27298 1 506 . 1 1 110 110 SER C C 13 177.835 0.3 . 1 . . . . . 110 SER C . 27298 1 507 . 1 1 110 110 SER CA C 13 62.479 0.3 . 1 . . . . . 110 SER CA . 27298 1 508 . 1 1 110 110 SER N N 15 119.192 0.3 . 1 . . . . . 110 SER N . 27298 1 509 . 1 1 111 111 GLU H H 1 7.913 0.020 . 1 . . . . . 111 GLU H . 27298 1 510 . 1 1 111 111 GLU C C 13 179.697 0.3 . 1 . . . . . 111 GLU C . 27298 1 511 . 1 1 111 111 GLU CA C 13 58.134 0.3 . 1 . . . . . 111 GLU CA . 27298 1 512 . 1 1 111 111 GLU CB C 13 30.616 0.3 . 1 . . . . . 111 GLU CB . 27298 1 513 . 1 1 111 111 GLU N N 15 122.583 0.3 . 1 . . . . . 111 GLU N . 27298 1 514 . 1 1 112 112 LEU H H 1 7.435 0.020 . 1 . . . . . 112 LEU H . 27298 1 515 . 1 1 112 112 LEU C C 13 179.681 0.3 . 1 . . . . . 112 LEU C . 27298 1 516 . 1 1 112 112 LEU CA C 13 57.769 0.3 . 1 . . . . . 112 LEU CA . 27298 1 517 . 1 1 112 112 LEU CB C 13 41.242 0.3 . 1 . . . . . 112 LEU CB . 27298 1 518 . 1 1 112 112 LEU N N 15 118.807 0.3 . 1 . . . . . 112 LEU N . 27298 1 519 . 1 1 113 113 GLU H H 1 7.370 0.020 . 1 . . . . . 113 GLU H . 27298 1 520 . 1 1 113 113 GLU C C 13 177.240 0.3 . 1 . . . . . 113 GLU C . 27298 1 521 . 1 1 113 113 GLU CA C 13 58.262 0.3 . 1 . . . . . 113 GLU CA . 27298 1 522 . 1 1 113 113 GLU CB C 13 29.209 0.3 . 1 . . . . . 113 GLU CB . 27298 1 523 . 1 1 113 113 GLU N N 15 117.218 0.3 . 1 . . . . . 113 GLU N . 27298 1 524 . 1 1 114 114 SER H H 1 7.235 0.020 . 1 . . . . . 114 SER H . 27298 1 525 . 1 1 114 114 SER C C 13 174.703 0.3 . 1 . . . . . 114 SER C . 27298 1 526 . 1 1 114 114 SER CA C 13 59.176 0.3 . 1 . . . . . 114 SER CA . 27298 1 527 . 1 1 114 114 SER CB C 13 64.038 0.3 . 1 . . . . . 114 SER CB . 27298 1 528 . 1 1 114 114 SER N N 15 111.872 0.3 . 1 . . . . . 114 SER N . 27298 1 529 . 1 1 115 115 LEU H H 1 7.008 0.020 . 1 . . . . . 115 LEU H . 27298 1 530 . 1 1 115 115 LEU C C 13 175.991 0.3 . 1 . . . . . 115 LEU C . 27298 1 531 . 1 1 115 115 LEU CA C 13 54.555 0.3 . 1 . . . . . 115 LEU CA . 27298 1 532 . 1 1 115 115 LEU CB C 13 42.327 0.3 . 1 . . . . . 115 LEU CB . 27298 1 533 . 1 1 115 115 LEU N N 15 122.043 0.3 . 1 . . . . . 115 LEU N . 27298 1 534 . 1 1 116 116 LEU H H 1 9.283 0.020 . 1 . . . . . 116 LEU H . 27298 1 535 . 1 1 116 116 LEU C C 13 177.755 0.3 . 1 . . . . . 116 LEU C . 27298 1 536 . 1 1 116 116 LEU CA C 13 55.177 0.3 . 1 . . . . . 116 LEU CA . 27298 1 537 . 1 1 116 116 LEU CB C 13 43.243 0.3 . 1 . . . . . 116 LEU CB . 27298 1 538 . 1 1 116 116 LEU N N 15 121.873 0.3 . 1 . . . . . 116 LEU N . 27298 1 539 . 1 1 117 117 ASP H H 1 8.009 0.020 . 1 . . . . . 117 ASP H . 27298 1 540 . 1 1 117 117 ASP C C 13 176.117 0.3 . 1 . . . . . 117 ASP C . 27298 1 541 . 1 1 117 117 ASP CA C 13 52.383 0.3 . 1 . . . . . 117 ASP CA . 27298 1 542 . 1 1 117 117 ASP CB C 13 41.471 0.3 . 1 . . . . . 117 ASP CB . 27298 1 543 . 1 1 117 117 ASP N N 15 119.301 0.3 . 1 . . . . . 117 ASP N . 27298 1 544 . 1 1 118 118 ALA H H 1 8.992 0.020 . 1 . . . . . 118 ALA H . 27298 1 545 . 1 1 118 118 ALA C C 13 179.548 0.3 . 1 . . . . . 118 ALA C . 27298 1 546 . 1 1 118 118 ALA CA C 13 56.057 0.3 . 1 . . . . . 118 ALA CA . 27298 1 547 . 1 1 118 118 ALA CB C 13 19.624 0.3 . 1 . . . . . 118 ALA CB . 27298 1 548 . 1 1 118 118 ALA N N 15 122.099 0.3 . 1 . . . . . 118 ALA N . 27298 1 549 . 1 1 119 119 THR H H 1 7.870 0.020 . 1 . . . . . 119 THR H . 27298 1 550 . 1 1 119 119 THR C C 13 177.129 0.3 . 1 . . . . . 119 THR C . 27298 1 551 . 1 1 119 119 THR CA C 13 66.421 0.3 . 1 . . . . . 119 THR CA . 27298 1 552 . 1 1 119 119 THR CB C 13 68.790 0.3 . 1 . . . . . 119 THR CB . 27298 1 553 . 1 1 119 119 THR N N 15 113.024 0.3 . 1 . . . . . 119 THR N . 27298 1 554 . 1 1 120 120 ALA H H 1 8.077 0.020 . 1 . . . . . 120 ALA H . 27298 1 555 . 1 1 120 120 ALA C C 13 180.632 0.3 . 1 . . . . . 120 ALA C . 27298 1 556 . 1 1 120 120 ALA CA C 13 54.541 0.3 . 1 . . . . . 120 ALA CA . 27298 1 557 . 1 1 120 120 ALA CB C 13 19.031 0.3 . 1 . . . . . 120 ALA CB . 27298 1 558 . 1 1 120 120 ALA N N 15 125.940 0.3 . 1 . . . . . 120 ALA N . 27298 1 559 . 1 1 121 121 TYR H H 1 8.706 0.020 . 1 . . . . . 121 TYR H . 27298 1 560 . 1 1 121 121 TYR C C 13 176.916 0.3 . 1 . . . . . 121 TYR C . 27298 1 561 . 1 1 121 121 TYR CA C 13 62.429 0.3 . 1 . . . . . 121 TYR CA . 27298 1 562 . 1 1 121 121 TYR CB C 13 38.343 0.3 . 1 . . . . . 121 TYR CB . 27298 1 563 . 1 1 121 121 TYR N N 15 123.337 0.3 . 1 . . . . . 121 TYR N . 27298 1 564 . 1 1 122 122 GLU H H 1 8.414 0.020 . 1 . . . . . 122 GLU H . 27298 1 565 . 1 1 122 122 GLU C C 13 179.536 0.3 . 1 . . . . . 122 GLU C . 27298 1 566 . 1 1 122 122 GLU CA C 13 60.476 0.3 . 1 . . . . . 122 GLU CA . 27298 1 567 . 1 1 122 122 GLU CB C 13 29.313 0.3 . 1 . . . . . 122 GLU CB . 27298 1 568 . 1 1 122 122 GLU N N 15 118.178 0.3 . 1 . . . . . 122 GLU N . 27298 1 569 . 1 1 123 123 ALA H H 1 7.372 0.020 . 1 . . . . . 123 ALA H . 27298 1 570 . 1 1 123 123 ALA C C 13 180.257 0.3 . 1 . . . . . 123 ALA C . 27298 1 571 . 1 1 123 123 ALA CA C 13 54.644 0.3 . 1 . . . . . 123 ALA CA . 27298 1 572 . 1 1 123 123 ALA CB C 13 17.566 0.3 . 1 . . . . . 123 ALA CB . 27298 1 573 . 1 1 123 123 ALA N N 15 119.915 0.3 . 1 . . . . . 123 ALA N . 27298 1 574 . 1 1 124 124 LEU H H 1 7.530 0.020 . 1 . . . . . 124 LEU H . 27298 1 575 . 1 1 124 124 LEU C C 13 179.681 0.3 . 1 . . . . . 124 LEU C . 27298 1 576 . 1 1 124 124 LEU CA C 13 58.218 0.3 . 1 . . . . . 124 LEU CA . 27298 1 577 . 1 1 124 124 LEU CB C 13 41.246 0.3 . 1 . . . . . 124 LEU CB . 27298 1 578 . 1 1 124 124 LEU N N 15 121.630 0.3 . 1 . . . . . 124 LEU N . 27298 1 579 . 1 1 125 125 LEU H H 1 7.352 0.020 . 1 . . . . . 125 LEU H . 27298 1 580 . 1 1 125 125 LEU C C 13 179.043 0.3 . 1 . . . . . 125 LEU C . 27298 1 581 . 1 1 125 125 LEU CA C 13 56.538 0.3 . 1 . . . . . 125 LEU CA . 27298 1 582 . 1 1 125 125 LEU CB C 13 41.246 0.3 . 1 . . . . . 125 LEU CB . 27298 1 583 . 1 1 125 125 LEU N N 15 117.834 0.3 . 1 . . . . . 125 LEU N . 27298 1 584 . 1 1 126 126 GLU H H 1 7.366 0.020 . 1 . . . . . 126 GLU H . 27298 1 585 . 1 1 126 126 GLU C C 13 176.847 0.3 . 1 . . . . . 126 GLU C . 27298 1 586 . 1 1 126 126 GLU CA C 13 57.457 0.3 . 1 . . . . . 126 GLU CA . 27298 1 587 . 1 1 126 126 GLU CB C 13 29.958 0.3 . 1 . . . . . 126 GLU CB . 27298 1 588 . 1 1 126 126 GLU N N 15 118.817 0.3 . 1 . . . . . 126 GLU N . 27298 1 589 . 1 1 127 127 ASP H H 1 7.731 0.020 . 1 . . . . . 127 ASP H . 27298 1 590 . 1 1 127 127 ASP C C 13 175.664 0.3 . 1 . . . . . 127 ASP C . 27298 1 591 . 1 1 127 127 ASP CA C 13 54.692 0.3 . 1 . . . . . 127 ASP CA . 27298 1 592 . 1 1 127 127 ASP CB C 13 41.424 0.3 . 1 . . . . . 127 ASP CB . 27298 1 593 . 1 1 127 127 ASP N N 15 120.683 0.3 . 1 . . . . . 127 ASP N . 27298 1 594 . 1 1 128 128 GLU H H 1 7.603 0.020 . 1 . . . . . 128 GLU H . 27298 1 595 . 1 1 128 128 GLU CA C 13 58.134 0.3 . 1 . . . . . 128 GLU CA . 27298 1 596 . 1 1 128 128 GLU N N 15 126.267 0.3 . 1 . . . . . 128 GLU N . 27298 1 stop_ save_