data_52317 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52317 _Entry.Title ; 1H, 13C, and 15N backbone resonance assignments of E. coli Peptide Deformylase (1-147) bound to 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-09 _Entry.Accession_date 2024-02-09 _Entry.Last_release_date 2024-02-09 _Entry.Original_release_date 2024-02-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'predominant form' _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 Hendrik Kirschner . . . . 52317 2 Nicole Heister . . . . 52317 3 Raphael Stoll . . . . 52317 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52317 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 425 52317 '15N chemical shifts' 116 52317 '1H chemical shifts' 116 52317 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 . . 2024-07-22 . original BMRB . 52317 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52318 'E. coli Peptide Deformylase (1-147) bound to BB4, secondary form' 52317 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52317 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38574272 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Toward More Selective Antibiotic Inhibitors: A Structural View of the Complexed Binding Pocket of E. coli Peptide Deformylase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 67 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 6384 _Citation.Page_last 6396 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hendrik Kirschner H. . . . 52317 1 2 Nicole Heister N. . . . 52317 1 3 Manuela Zouatom M. . . . 52317 1 4 Tianyi Zhou T. . . . 52317 1 5 Eckhard Hofmann E. . . . 52317 1 6 Jurgen Scherkenbeck J. . . . 52317 1 7 Raphael Stoll R. . . . 52317 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52317 _Assembly.ID 1 _Assembly.Name 'E. coli Peptide Deformylase (1-147) bound to BB4' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16.97 _Assembly.Enzyme_commission_number 3.5.1.88 _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 'Peptide Deformylase' 1 $entity_1 . . yes native yes yes . . . 52317 1 2 'ligand, BB4' 2 $entity_BB4 . . no native no no . . . 52317 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52317 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMSVLQVLHIPDERLRKVA KPVEEVNAEIQRIVDDMFET MYAEEGIGLAATQVDIHQRI IVIDVSENRDERLVLINPEL LEKSGETGIEEGCLSIPEQR ALVPRAEKVKIRALDRDGKP FELEADGLLAICIQHEMDHL VGKLFMDYLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 150 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 52317 1 2 -1 HIS . 52317 1 3 0 MET . 52317 1 4 1 SER . 52317 1 5 2 VAL . 52317 1 6 3 LEU . 52317 1 7 4 GLN . 52317 1 8 5 VAL . 52317 1 9 6 LEU . 52317 1 10 7 HIS . 52317 1 11 8 ILE . 52317 1 12 9 PRO . 52317 1 13 10 ASP . 52317 1 14 11 GLU . 52317 1 15 12 ARG . 52317 1 16 13 LEU . 52317 1 17 14 ARG . 52317 1 18 15 LYS . 52317 1 19 16 VAL . 52317 1 20 17 ALA . 52317 1 21 18 LYS . 52317 1 22 19 PRO . 52317 1 23 20 VAL . 52317 1 24 21 GLU . 52317 1 25 22 GLU . 52317 1 26 23 VAL . 52317 1 27 24 ASN . 52317 1 28 25 ALA . 52317 1 29 26 GLU . 52317 1 30 27 ILE . 52317 1 31 28 GLN . 52317 1 32 29 ARG . 52317 1 33 30 ILE . 52317 1 34 31 VAL . 52317 1 35 32 ASP . 52317 1 36 33 ASP . 52317 1 37 34 MET . 52317 1 38 35 PHE . 52317 1 39 36 GLU . 52317 1 40 37 THR . 52317 1 41 38 MET . 52317 1 42 39 TYR . 52317 1 43 40 ALA . 52317 1 44 41 GLU . 52317 1 45 42 GLU . 52317 1 46 43 GLY . 52317 1 47 44 ILE . 52317 1 48 45 GLY . 52317 1 49 46 LEU . 52317 1 50 47 ALA . 52317 1 51 48 ALA . 52317 1 52 49 THR . 52317 1 53 50 GLN . 52317 1 54 51 VAL . 52317 1 55 52 ASP . 52317 1 56 53 ILE . 52317 1 57 54 HIS . 52317 1 58 55 GLN . 52317 1 59 56 ARG . 52317 1 60 57 ILE . 52317 1 61 58 ILE . 52317 1 62 59 VAL . 52317 1 63 60 ILE . 52317 1 64 61 ASP . 52317 1 65 62 VAL . 52317 1 66 63 SER . 52317 1 67 64 GLU . 52317 1 68 65 ASN . 52317 1 69 66 ARG . 52317 1 70 67 ASP . 52317 1 71 68 GLU . 52317 1 72 69 ARG . 52317 1 73 70 LEU . 52317 1 74 71 VAL . 52317 1 75 72 LEU . 52317 1 76 73 ILE . 52317 1 77 74 ASN . 52317 1 78 75 PRO . 52317 1 79 76 GLU . 52317 1 80 77 LEU . 52317 1 81 78 LEU . 52317 1 82 79 GLU . 52317 1 83 80 LYS . 52317 1 84 81 SER . 52317 1 85 82 GLY . 52317 1 86 83 GLU . 52317 1 87 84 THR . 52317 1 88 85 GLY . 52317 1 89 86 ILE . 52317 1 90 87 GLU . 52317 1 91 88 GLU . 52317 1 92 89 GLY . 52317 1 93 90 CYS . 52317 1 94 91 LEU . 52317 1 95 92 SER . 52317 1 96 93 ILE . 52317 1 97 94 PRO . 52317 1 98 95 GLU . 52317 1 99 96 GLN . 52317 1 100 97 ARG . 52317 1 101 98 ALA . 52317 1 102 99 LEU . 52317 1 103 100 VAL . 52317 1 104 101 PRO . 52317 1 105 102 ARG . 52317 1 106 103 ALA . 52317 1 107 104 GLU . 52317 1 108 105 LYS . 52317 1 109 106 VAL . 52317 1 110 107 LYS . 52317 1 111 108 ILE . 52317 1 112 109 ARG . 52317 1 113 110 ALA . 52317 1 114 111 LEU . 52317 1 115 112 ASP . 52317 1 116 113 ARG . 52317 1 117 114 ASP . 52317 1 118 115 GLY . 52317 1 119 116 LYS . 52317 1 120 117 PRO . 52317 1 121 118 PHE . 52317 1 122 119 GLU . 52317 1 123 120 LEU . 52317 1 124 121 GLU . 52317 1 125 122 ALA . 52317 1 126 123 ASP . 52317 1 127 124 GLY . 52317 1 128 125 LEU . 52317 1 129 126 LEU . 52317 1 130 127 ALA . 52317 1 131 128 ILE . 52317 1 132 129 CYS . 52317 1 133 130 ILE . 52317 1 134 131 GLN . 52317 1 135 132 HIS . 52317 1 136 133 GLU . 52317 1 137 134 MET . 52317 1 138 135 ASP . 52317 1 139 136 HIS . 52317 1 140 137 LEU . 52317 1 141 138 VAL . 52317 1 142 139 GLY . 52317 1 143 140 LYS . 52317 1 144 141 LEU . 52317 1 145 142 PHE . 52317 1 146 143 MET . 52317 1 147 144 ASP . 52317 1 148 145 TYR . 52317 1 149 146 LEU . 52317 1 150 147 SER . 52317 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 52317 1 . HIS 2 2 52317 1 . MET 3 3 52317 1 . SER 4 4 52317 1 . VAL 5 5 52317 1 . LEU 6 6 52317 1 . GLN 7 7 52317 1 . VAL 8 8 52317 1 . LEU 9 9 52317 1 . HIS 10 10 52317 1 . ILE 11 11 52317 1 . PRO 12 12 52317 1 . ASP 13 13 52317 1 . GLU 14 14 52317 1 . ARG 15 15 52317 1 . LEU 16 16 52317 1 . ARG 17 17 52317 1 . LYS 18 18 52317 1 . VAL 19 19 52317 1 . ALA 20 20 52317 1 . LYS 21 21 52317 1 . PRO 22 22 52317 1 . VAL 23 23 52317 1 . GLU 24 24 52317 1 . GLU 25 25 52317 1 . VAL 26 26 52317 1 . ASN 27 27 52317 1 . ALA 28 28 52317 1 . GLU 29 29 52317 1 . ILE 30 30 52317 1 . GLN 31 31 52317 1 . ARG 32 32 52317 1 . ILE 33 33 52317 1 . VAL 34 34 52317 1 . ASP 35 35 52317 1 . ASP 36 36 52317 1 . MET 37 37 52317 1 . PHE 38 38 52317 1 . GLU 39 39 52317 1 . THR 40 40 52317 1 . MET 41 41 52317 1 . TYR 42 42 52317 1 . ALA 43 43 52317 1 . GLU 44 44 52317 1 . GLU 45 45 52317 1 . GLY 46 46 52317 1 . ILE 47 47 52317 1 . GLY 48 48 52317 1 . LEU 49 49 52317 1 . ALA 50 50 52317 1 . ALA 51 51 52317 1 . THR 52 52 52317 1 . GLN 53 53 52317 1 . VAL 54 54 52317 1 . ASP 55 55 52317 1 . ILE 56 56 52317 1 . HIS 57 57 52317 1 . GLN 58 58 52317 1 . ARG 59 59 52317 1 . ILE 60 60 52317 1 . ILE 61 61 52317 1 . VAL 62 62 52317 1 . ILE 63 63 52317 1 . ASP 64 64 52317 1 . VAL 65 65 52317 1 . SER 66 66 52317 1 . GLU 67 67 52317 1 . ASN 68 68 52317 1 . ARG 69 69 52317 1 . ASP 70 70 52317 1 . GLU 71 71 52317 1 . ARG 72 72 52317 1 . LEU 73 73 52317 1 . VAL 74 74 52317 1 . LEU 75 75 52317 1 . ILE 76 76 52317 1 . ASN 77 77 52317 1 . PRO 78 78 52317 1 . GLU 79 79 52317 1 . LEU 80 80 52317 1 . LEU 81 81 52317 1 . GLU 82 82 52317 1 . LYS 83 83 52317 1 . SER 84 84 52317 1 . GLY 85 85 52317 1 . GLU 86 86 52317 1 . THR 87 87 52317 1 . GLY 88 88 52317 1 . ILE 89 89 52317 1 . GLU 90 90 52317 1 . GLU 91 91 52317 1 . GLY 92 92 52317 1 . CYS 93 93 52317 1 . LEU 94 94 52317 1 . SER 95 95 52317 1 . ILE 96 96 52317 1 . PRO 97 97 52317 1 . GLU 98 98 52317 1 . GLN 99 99 52317 1 . ARG 100 100 52317 1 . ALA 101 101 52317 1 . LEU 102 102 52317 1 . VAL 103 103 52317 1 . PRO 104 104 52317 1 . ARG 105 105 52317 1 . ALA 106 106 52317 1 . GLU 107 107 52317 1 . LYS 108 108 52317 1 . VAL 109 109 52317 1 . LYS 110 110 52317 1 . ILE 111 111 52317 1 . ARG 112 112 52317 1 . ALA 113 113 52317 1 . LEU 114 114 52317 1 . ASP 115 115 52317 1 . ARG 116 116 52317 1 . ASP 117 117 52317 1 . GLY 118 118 52317 1 . LYS 119 119 52317 1 . PRO 120 120 52317 1 . PHE 121 121 52317 1 . GLU 122 122 52317 1 . LEU 123 123 52317 1 . GLU 124 124 52317 1 . ALA 125 125 52317 1 . ASP 126 126 52317 1 . GLY 127 127 52317 1 . LEU 128 128 52317 1 . LEU 129 129 52317 1 . ALA 130 130 52317 1 . ILE 131 131 52317 1 . CYS 132 132 52317 1 . ILE 133 133 52317 1 . GLN 134 134 52317 1 . HIS 135 135 52317 1 . GLU 136 136 52317 1 . MET 137 137 52317 1 . ASP 138 138 52317 1 . HIS 139 139 52317 1 . LEU 140 140 52317 1 . VAL 141 141 52317 1 . GLY 142 142 52317 1 . LYS 143 143 52317 1 . LEU 144 144 52317 1 . PHE 145 145 52317 1 . MET 146 146 52317 1 . ASP 147 147 52317 1 . TYR 148 148 52317 1 . LEU 149 149 52317 1 . SER 150 150 52317 1 stop_ save_ save_entity_BB4 _Entity.Sf_category entity _Entity.Sf_framecode entity_BB4 _Entity.Entry_ID 52317 _Entity.ID 2 _Entity.BMRB_code BB4 _Entity.Name entity_BB4 _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 BB4 _Entity.Nonpolymer_comp_label $chem_comp_BB4 _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 269.095 _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 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide BMRB 52317 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide BMRB 52317 2 BB4 'Three letter code' 52317 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 BB4 $chem_comp_BB4 52317 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52317 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52317 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52317 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'modified pET19' . . . 52317 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BB4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BB4 _Chem_comp.Entry_ID 52317 _Chem_comp.ID BB4 _Chem_comp.Provenance PDB _Chem_comp.Name 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BB4 _Chem_comp.PDB_code BB4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BB4 _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H9BrN2O2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(14)13-15/h1-2,4-5,12,15H,3H2,(H,13,14) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H9 Br N2 O2' _Chem_comp.Formula_weight 269.095 _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 3O3J _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 Brc1cc2c(cc1)ncc2CC(=O)NO SMILES ACDLabs 12.01 52317 BB4 InChI=1S/C10H9BrN2O2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(14)13-15/h1-2,4-5,12,15H,3H2,(H,13,14) InChI InChI 1.03 52317 BB4 ONC(=O)Cc1c[nH]c2ccc(Br)cc12 SMILES CACTVS 3.370 52317 BB4 ONC(=O)Cc1c[nH]c2ccc(Br)cc12 SMILES_CANONICAL CACTVS 3.370 52317 BB4 ZDQORGWUODGWFT-UHFFFAOYSA-N InChIKey InChI 1.03 52317 BB4 c1cc2c(cc1Br)c(c[nH]2)CC(=O)NO SMILES 'OpenEye OEToolkits' 1.7.0 52317 BB4 c1cc2c(cc1Br)c(c[nH]2)CC(=O)NO SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 52317 BB4 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 2-(5-bromo-1H-indol-3-yl)-N-hydroxy-ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 52317 BB4 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide 'SYSTEMATIC NAME' ACDLabs 12.01 52317 BB4 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 BR BR BR BR . BR . . N 0 . . . 0 N N . . . . 2.185 . 21.753 . -28.907 . 3.131 1.236 0.067 1 . 52317 BB4 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -1.237 . 16.772 . -26.367 . -4.031 1.776 0.328 2 . 52317 BB4 O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -3.488 . 17.459 . -26.446 . -2.896 0.499 -1.086 3 . 52317 BB4 N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . -3.543 . 20.357 . -30.807 . -1.032 -3.108 -0.162 4 . 52317 BB4 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . -3.602 . 19.117 . -30.180 . -2.109 -2.424 0.331 5 . 52317 BB4 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . -2.523 . 18.733 . -29.481 . -1.757 -1.162 0.623 6 . 52317 BB4 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . -1.707 . 19.861 . -29.693 . -0.336 -1.027 0.290 7 . 52317 BB4 C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . -0.393 . 20.204 . -29.234 . 0.582 0.022 0.368 8 . 52317 BB4 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 0.275 . 21.474 . -29.590 . 1.883 -0.181 -0.036 9 . 52317 BB4 C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . -0.489 . 22.388 . -30.446 . 2.283 -1.420 -0.520 10 . 52317 BB4 C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . -1.790 . 22.061 . -30.941 . 1.388 -2.464 -0.603 11 . 52317 BB4 C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -2.373 . 20.857 . -30.549 . 0.070 -2.281 -0.200 12 . 52317 BB4 C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . -2.352 . 17.375 . -28.731 . -2.652 -0.089 1.186 13 . 52317 BB4 C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . -2.419 . 17.211 . -27.060 . -3.201 0.749 0.061 14 . 52317 BB4 O14 O14 O14 O14 . O . . N 0 . . . 1 N N . . . . -1.040 . 16.570 . -24.985 . -4.548 2.564 -0.729 15 . 52317 BB4 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . -0.444 . 16.584 . -26.946 . -4.279 1.974 1.245 16 . 52317 BB4 HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -4.265 . 20.783 . -31.353 . -1.041 -4.037 -0.440 17 . 52317 BB4 H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -4.479 . 18.490 . -30.253 . -3.098 -2.838 0.464 18 . 52317 BB4 H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 0.132 . 19.504 . -28.601 . 0.274 0.986 0.744 19 . 52317 BB4 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -0.054 . 23.340 . -30.711 . 3.306 -1.566 -0.835 20 . 52317 BB4 H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -2.311 . 22.734 . -31.606 . 1.710 -3.423 -0.982 21 . 52317 BB4 H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -3.164 . 16.738 . -29.111 . -3.475 -0.551 1.731 22 . 52317 BB4 H12A H12A H12A H12A . H . . N 0 . . . 0 N N . . . . -1.348 . 17.022 . -29.010 . -2.078 0.544 1.864 23 . 52317 BB4 HO14 HO14 HO14 HO14 . H . . N 0 . . . 0 N N . . . . -1.844 . 16.764 . -24.518 . -5.134 3.276 -0.440 24 . 52317 BB4 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 BR C8 N N 1 . 52317 BB4 2 . SING N1 C13 N N 2 . 52317 BB4 3 . SING N1 O14 N N 3 . 52317 BB4 4 . DOUB O2 C13 N N 4 . 52317 BB4 5 . SING N3 C4 Y N 5 . 52317 BB4 6 . SING N3 C11 Y N 6 . 52317 BB4 7 . DOUB C4 C5 Y N 7 . 52317 BB4 8 . SING C5 C6 Y N 8 . 52317 BB4 9 . SING C5 C12 N N 9 . 52317 BB4 10 . DOUB C6 C7 Y N 10 . 52317 BB4 11 . SING C6 C11 Y N 11 . 52317 BB4 12 . SING C7 C8 Y N 12 . 52317 BB4 13 . DOUB C8 C9 Y N 13 . 52317 BB4 14 . SING C9 C10 Y N 14 . 52317 BB4 15 . DOUB C10 C11 Y N 15 . 52317 BB4 16 . SING C12 C13 N N 16 . 52317 BB4 17 . SING N1 HN1 N N 17 . 52317 BB4 18 . SING N3 HN3 N N 18 . 52317 BB4 19 . SING C4 H4 N N 19 . 52317 BB4 20 . SING C7 H7 N N 20 . 52317 BB4 21 . SING C9 H9 N N 21 . 52317 BB4 22 . SING C10 H10 N N 22 . 52317 BB4 23 . SING C12 H12 N N 23 . 52317 BB4 24 . SING C12 H12A N N 24 . 52317 BB4 25 . SING O14 HO14 N N 25 . 52317 BB4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52317 _Sample.ID 1 _Sample.Name 'ecPDF (1-147) / BB4' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KH2PO4 (pH 7.4) with DSS and 10% D2O' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide Deformylase' [U-15N] . . 1 $entity_1 . . 0.45 0.2 0.7 mM . . . . 52317 1 2 'Peptide Deformylase' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.45 0.2 0.7 mM . . . . 52317 1 3 KH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 52317 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 52317 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'ecPDF 1-147 / BB4' _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' 0.052 . M 52317 1 pH 7.4 . pH 52317 1 pressure 1 . atm 52317 1 temperature 298 . K 52317 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52317 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52317 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52317 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52317 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52317 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52317 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52317 1 3 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 5 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 6 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 7 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 8 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 9 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 10 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 11 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52317 1 12 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52317 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52317 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'ecPDF (1-147) / BB4 (predominant form)' _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 . . . . . 52317 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52317 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52317 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52317 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ecPDF (1-147) / BB4 (predominant form)' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 6 '3D HNCA' . . . 52317 1 7 '3D HN(CO)CA' . . . 52317 1 8 '3D HN(CO)CACB' . . . 52317 1 9 '3D HNCACB' . . . 52317 1 10 '3D HNCO' . . . 52317 1 11 '3D HNCACO' . . . 52317 1 12 '3D H(CCO)NH' . . . 52317 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52317 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 HIS C C 13 174.720 0.010 . 1 . . . . . -1 HIS C . 52317 1 2 . 1 . 1 2 2 HIS CA C 13 56.390 0.016 . 1 . . . . . -1 HIS CA . 52317 1 3 . 1 . 1 2 2 HIS CB C 13 30.944 0.002 . 1 . . . . . -1 HIS CB . 52317 1 4 . 1 . 1 3 3 MET H H 1 8.682 0.006 . 1 . . . . . 0 MET H . 52317 1 5 . 1 . 1 3 3 MET C C 13 175.435 0.008 . 1 . . . . . 0 MET C . 52317 1 6 . 1 . 1 3 3 MET CA C 13 54.974 0.008 . 1 . . . . . 0 MET CA . 52317 1 7 . 1 . 1 3 3 MET CB C 13 33.594 0.040 . 1 . . . . . 0 MET CB . 52317 1 8 . 1 . 1 3 3 MET CG C 13 32.028 0.000 . 1 . . . . . 0 MET CG . 52317 1 9 . 1 . 1 3 3 MET N N 15 122.087 0.053 . 1 . . . . . 0 MET N . 52317 1 10 . 1 . 1 4 4 SER H H 1 8.504 0.004 . 1 . . . . . 1 SER H . 52317 1 11 . 1 . 1 4 4 SER C C 13 174.118 0.023 . 1 . . . . . 1 SER C . 52317 1 12 . 1 . 1 4 4 SER CA C 13 58.279 0.020 . 1 . . . . . 1 SER CA . 52317 1 13 . 1 . 1 4 4 SER CB C 13 63.335 0.085 . 1 . . . . . 1 SER CB . 52317 1 14 . 1 . 1 4 4 SER N N 15 117.798 0.030 . 1 . . . . . 1 SER N . 52317 1 15 . 1 . 1 5 5 VAL H H 1 7.865 0.003 . 1 . . . . . 2 VAL H . 52317 1 16 . 1 . 1 5 5 VAL C C 13 175.985 0.008 . 1 . . . . . 2 VAL C . 52317 1 17 . 1 . 1 5 5 VAL CA C 13 62.802 0.052 . 1 . . . . . 2 VAL CA . 52317 1 18 . 1 . 1 5 5 VAL CB C 13 32.567 0.023 . 1 . . . . . 2 VAL CB . 52317 1 19 . 1 . 1 5 5 VAL N N 15 120.675 0.049 . 1 . . . . . 2 VAL N . 52317 1 20 . 1 . 1 6 6 LEU H H 1 7.880 0.007 . 1 . . . . . 3 LEU H . 52317 1 21 . 1 . 1 6 6 LEU C C 13 175.609 0.023 . 1 . . . . . 3 LEU C . 52317 1 22 . 1 . 1 6 6 LEU CA C 13 53.479 0.046 . 1 . . . . . 3 LEU CA . 52317 1 23 . 1 . 1 6 6 LEU CB C 13 42.679 0.000 . 1 . . . . . 3 LEU CB . 52317 1 24 . 1 . 1 6 6 LEU N N 15 122.285 0.097 . 1 . . . . . 3 LEU N . 52317 1 25 . 1 . 1 7 7 GLN H H 1 8.299 0.002 . 1 . . . . . 4 GLN H . 52317 1 26 . 1 . 1 7 7 GLN C C 13 174.837 0.008 . 1 . . . . . 4 GLN C . 52317 1 27 . 1 . 1 7 7 GLN CA C 13 54.994 0.023 . 1 . . . . . 4 GLN CA . 52317 1 28 . 1 . 1 7 7 GLN CB C 13 29.633 0.000 . 1 . . . . . 4 GLN CB . 52317 1 29 . 1 . 1 7 7 GLN CG C 13 33.886 0.000 . 1 . . . . . 4 GLN CG . 52317 1 30 . 1 . 1 7 7 GLN N N 15 120.011 0.049 . 1 . . . . . 4 GLN N . 52317 1 31 . 1 . 1 8 8 VAL H H 1 8.368 0.003 . 1 . . . . . 5 VAL H . 52317 1 32 . 1 . 1 8 8 VAL C C 13 176.379 0.011 . 1 . . . . . 5 VAL C . 52317 1 33 . 1 . 1 8 8 VAL CA C 13 62.107 0.035 . 1 . . . . . 5 VAL CA . 52317 1 34 . 1 . 1 8 8 VAL CB C 13 32.199 0.079 . 1 . . . . . 5 VAL CB . 52317 1 35 . 1 . 1 8 8 VAL N N 15 126.409 0.082 . 1 . . . . . 5 VAL N . 52317 1 36 . 1 . 1 9 9 LEU H H 1 9.140 0.005 . 1 . . . . . 6 LEU H . 52317 1 37 . 1 . 1 9 9 LEU C C 13 176.643 0.002 . 1 . . . . . 6 LEU C . 52317 1 38 . 1 . 1 9 9 LEU CA C 13 54.377 0.000 . 1 . . . . . 6 LEU CA . 52317 1 39 . 1 . 1 9 9 LEU CB C 13 43.040 0.077 . 1 . . . . . 6 LEU CB . 52317 1 40 . 1 . 1 9 9 LEU N N 15 127.296 0.077 . 1 . . . . . 6 LEU N . 52317 1 41 . 1 . 1 10 10 HIS H H 1 8.695 0.010 . 1 . . . . . 7 HIS H . 52317 1 42 . 1 . 1 10 10 HIS C C 13 175.419 0.014 . 1 . . . . . 7 HIS C . 52317 1 43 . 1 . 1 10 10 HIS CA C 13 52.484 0.074 . 1 . . . . . 7 HIS CA . 52317 1 44 . 1 . 1 10 10 HIS CB C 13 32.774 0.081 . 1 . . . . . 7 HIS CB . 52317 1 45 . 1 . 1 10 10 HIS N N 15 116.981 0.092 . 1 . . . . . 7 HIS N . 52317 1 46 . 1 . 1 11 11 ILE H H 1 8.267 0.004 . 1 . . . . . 8 ILE H . 52317 1 47 . 1 . 1 11 11 ILE C C 13 173.538 0.000 . 1 . . . . . 8 ILE C . 52317 1 48 . 1 . 1 11 11 ILE CA C 13 60.752 0.000 . 1 . . . . . 8 ILE CA . 52317 1 49 . 1 . 1 11 11 ILE N N 15 116.889 0.131 . 1 . . . . . 8 ILE N . 52317 1 50 . 1 . 1 13 13 ASP C C 13 178.280 0.000 . 1 . . . . . 10 ASP C . 52317 1 51 . 1 . 1 13 13 ASP CA C 13 56.272 0.040 . 1 . . . . . 10 ASP CA . 52317 1 52 . 1 . 1 13 13 ASP CB C 13 43.229 0.026 . 1 . . . . . 10 ASP CB . 52317 1 53 . 1 . 1 14 14 GLU H H 1 9.223 0.006 . 1 . . . . . 11 GLU H . 52317 1 54 . 1 . 1 14 14 GLU C C 13 179.459 0.021 . 1 . . . . . 11 GLU C . 52317 1 55 . 1 . 1 14 14 GLU CA C 13 58.857 0.043 . 1 . . . . . 11 GLU CA . 52317 1 56 . 1 . 1 14 14 GLU CB C 13 29.216 0.015 . 1 . . . . . 11 GLU CB . 52317 1 57 . 1 . 1 14 14 GLU CG C 13 36.249 0.000 . 1 . . . . . 11 GLU CG . 52317 1 58 . 1 . 1 14 14 GLU N N 15 128.860 0.035 . 1 . . . . . 11 GLU N . 52317 1 59 . 1 . 1 15 15 ARG H H 1 9.489 0.003 . 1 . . . . . 12 ARG H . 52317 1 60 . 1 . 1 15 15 ARG C C 13 177.373 0.011 . 1 . . . . . 12 ARG C . 52317 1 61 . 1 . 1 15 15 ARG CA C 13 59.575 0.044 . 1 . . . . . 12 ARG CA . 52317 1 62 . 1 . 1 15 15 ARG CB C 13 30.324 0.066 . 1 . . . . . 12 ARG CB . 52317 1 63 . 1 . 1 15 15 ARG N N 15 122.819 0.091 . 1 . . . . . 12 ARG N . 52317 1 64 . 1 . 1 16 16 LEU H H 1 7.359 0.003 . 1 . . . . . 13 LEU H . 52317 1 65 . 1 . 1 16 16 LEU C C 13 176.401 0.010 . 1 . . . . . 13 LEU C . 52317 1 66 . 1 . 1 16 16 LEU CA C 13 55.844 0.028 . 1 . . . . . 13 LEU CA . 52317 1 67 . 1 . 1 16 16 LEU CB C 13 42.982 0.136 . 1 . . . . . 13 LEU CB . 52317 1 68 . 1 . 1 16 16 LEU N N 15 113.156 0.074 . 1 . . . . . 13 LEU N . 52317 1 69 . 1 . 1 17 17 ARG H H 1 7.451 0.003 . 1 . . . . . 14 ARG H . 52317 1 70 . 1 . 1 17 17 ARG C C 13 176.039 0.004 . 1 . . . . . 14 ARG C . 52317 1 71 . 1 . 1 17 17 ARG CA C 13 53.765 0.015 . 1 . . . . . 14 ARG CA . 52317 1 72 . 1 . 1 17 17 ARG CB C 13 30.491 0.073 . 1 . . . . . 14 ARG CB . 52317 1 73 . 1 . 1 17 17 ARG CG C 13 25.974 0.000 . 1 . . . . . 14 ARG CG . 52317 1 74 . 1 . 1 17 17 ARG N N 15 114.279 0.070 . 1 . . . . . 14 ARG N . 52317 1 75 . 1 . 1 18 18 LYS H H 1 6.828 0.001 . 1 . . . . . 15 LYS H . 52317 1 76 . 1 . 1 18 18 LYS C C 13 175.343 0.008 . 1 . . . . . 15 LYS C . 52317 1 77 . 1 . 1 18 18 LYS CA C 13 57.122 0.092 . 1 . . . . . 15 LYS CA . 52317 1 78 . 1 . 1 18 18 LYS CB C 13 32.645 0.052 . 1 . . . . . 15 LYS CB . 52317 1 79 . 1 . 1 18 18 LYS N N 15 121.018 0.026 . 1 . . . . . 15 LYS N . 52317 1 80 . 1 . 1 19 19 VAL H H 1 7.995 0.007 . 1 . . . . . 16 VAL H . 52317 1 81 . 1 . 1 19 19 VAL C C 13 176.757 0.026 . 1 . . . . . 16 VAL C . 52317 1 82 . 1 . 1 19 19 VAL CA C 13 62.361 0.032 . 1 . . . . . 16 VAL CA . 52317 1 83 . 1 . 1 19 19 VAL CB C 13 32.134 0.032 . 1 . . . . . 16 VAL CB . 52317 1 84 . 1 . 1 19 19 VAL N N 15 121.227 0.116 . 1 . . . . . 16 VAL N . 52317 1 85 . 1 . 1 20 20 ALA H H 1 8.386 0.002 . 1 . . . . . 17 ALA H . 52317 1 86 . 1 . 1 20 20 ALA C C 13 178.376 0.001 . 1 . . . . . 17 ALA C . 52317 1 87 . 1 . 1 20 20 ALA CA C 13 52.679 0.026 . 1 . . . . . 17 ALA CA . 52317 1 88 . 1 . 1 20 20 ALA CB C 13 20.517 0.038 . 1 . . . . . 17 ALA CB . 52317 1 89 . 1 . 1 20 20 ALA N N 15 131.452 0.075 . 1 . . . . . 17 ALA N . 52317 1 90 . 1 . 1 21 21 LYS H H 1 8.126 0.002 . 1 . . . . . 18 LYS H . 52317 1 91 . 1 . 1 21 21 LYS C C 13 174.433 0.000 . 1 . . . . . 18 LYS C . 52317 1 92 . 1 . 1 21 21 LYS CA C 13 54.054 0.000 . 1 . . . . . 18 LYS CA . 52317 1 93 . 1 . 1 21 21 LYS CB C 13 32.675 0.000 . 1 . . . . . 18 LYS CB . 52317 1 94 . 1 . 1 21 21 LYS N N 15 122.885 0.071 . 1 . . . . . 18 LYS N . 52317 1 95 . 1 . 1 22 22 PRO C C 13 176.601 0.000 . 1 . . . . . 19 PRO C . 52317 1 96 . 1 . 1 22 22 PRO CA C 13 63.118 0.071 . 1 . . . . . 19 PRO CA . 52317 1 97 . 1 . 1 22 22 PRO CB C 13 31.444 0.077 . 1 . . . . . 19 PRO CB . 52317 1 98 . 1 . 1 22 22 PRO CG C 13 27.881 0.000 . 1 . . . . . 19 PRO CG . 52317 1 99 . 1 . 1 23 23 VAL H H 1 10.245 0.002 . 1 . . . . . 20 VAL H . 52317 1 100 . 1 . 1 23 23 VAL C C 13 177.848 0.004 . 1 . . . . . 20 VAL C . 52317 1 101 . 1 . 1 23 23 VAL CA C 13 62.945 0.024 . 1 . . . . . 20 VAL CA . 52317 1 102 . 1 . 1 23 23 VAL CB C 13 32.360 0.059 . 1 . . . . . 20 VAL CB . 52317 1 103 . 1 . 1 23 23 VAL N N 15 126.341 0.026 . 1 . . . . . 20 VAL N . 52317 1 104 . 1 . 1 24 24 GLU H H 1 9.135 0.002 . 1 . . . . . 21 GLU H . 52317 1 105 . 1 . 1 24 24 GLU C C 13 175.766 0.005 . 1 . . . . . 21 GLU C . 52317 1 106 . 1 . 1 24 24 GLU CA C 13 58.768 0.017 . 1 . . . . . 21 GLU CA . 52317 1 107 . 1 . 1 24 24 GLU CB C 13 30.230 0.027 . 1 . . . . . 21 GLU CB . 52317 1 108 . 1 . 1 24 24 GLU CG C 13 36.640 0.000 . 1 . . . . . 21 GLU CG . 52317 1 109 . 1 . 1 24 24 GLU N N 15 129.497 0.030 . 1 . . . . . 21 GLU N . 52317 1 110 . 1 . 1 25 25 GLU H H 1 7.158 0.002 . 1 . . . . . 22 GLU H . 52317 1 111 . 1 . 1 25 25 GLU C C 13 174.842 0.004 . 1 . . . . . 22 GLU C . 52317 1 112 . 1 . 1 25 25 GLU CA C 13 55.234 0.012 . 1 . . . . . 22 GLU CA . 52317 1 113 . 1 . 1 25 25 GLU CB C 13 32.777 0.005 . 1 . . . . . 22 GLU CB . 52317 1 114 . 1 . 1 25 25 GLU CG C 13 36.122 0.000 . 1 . . . . . 22 GLU CG . 52317 1 115 . 1 . 1 25 25 GLU N N 15 115.730 0.018 . 1 . . . . . 22 GLU N . 52317 1 116 . 1 . 1 26 26 VAL H H 1 9.263 0.002 . 1 . . . . . 23 VAL H . 52317 1 117 . 1 . 1 26 26 VAL C C 13 173.339 0.006 . 1 . . . . . 23 VAL C . 52317 1 118 . 1 . 1 26 26 VAL CA C 13 64.349 0.044 . 1 . . . . . 23 VAL CA . 52317 1 119 . 1 . 1 26 26 VAL CB C 13 29.668 0.000 . 1 . . . . . 23 VAL CB . 52317 1 120 . 1 . 1 26 26 VAL N N 15 126.951 0.025 . 1 . . . . . 23 VAL N . 52317 1 121 . 1 . 1 27 27 ASN H H 1 6.808 0.003 . 1 . . . . . 24 ASN H . 52317 1 122 . 1 . 1 27 27 ASN C C 13 175.349 0.005 . 1 . . . . . 24 ASN C . 52317 1 123 . 1 . 1 27 27 ASN CA C 13 50.553 0.075 . 1 . . . . . 24 ASN CA . 52317 1 124 . 1 . 1 27 27 ASN CB C 13 39.972 0.069 . 1 . . . . . 24 ASN CB . 52317 1 125 . 1 . 1 27 27 ASN N N 15 125.602 0.046 . 1 . . . . . 24 ASN N . 52317 1 126 . 1 . 1 28 28 ALA H H 1 8.466 0.003 . 1 . . . . . 25 ALA H . 52317 1 127 . 1 . 1 28 28 ALA C C 13 180.114 0.014 . 1 . . . . . 25 ALA C . 52317 1 128 . 1 . 1 28 28 ALA CA C 13 55.439 0.055 . 1 . . . . . 25 ALA CA . 52317 1 129 . 1 . 1 28 28 ALA CB C 13 18.285 0.035 . 1 . . . . . 25 ALA CB . 52317 1 130 . 1 . 1 28 28 ALA N N 15 120.574 0.112 . 1 . . . . . 25 ALA N . 52317 1 131 . 1 . 1 29 29 GLU H H 1 7.935 0.002 . 1 . . . . . 26 GLU H . 52317 1 132 . 1 . 1 29 29 GLU C C 13 178.813 0.009 . 1 . . . . . 26 GLU C . 52317 1 133 . 1 . 1 29 29 GLU CA C 13 59.553 0.010 . 1 . . . . . 26 GLU CA . 52317 1 134 . 1 . 1 29 29 GLU CB C 13 29.010 0.066 . 1 . . . . . 26 GLU CB . 52317 1 135 . 1 . 1 29 29 GLU CG C 13 36.377 0.000 . 1 . . . . . 26 GLU CG . 52317 1 136 . 1 . 1 29 29 GLU N N 15 119.443 0.055 . 1 . . . . . 26 GLU N . 52317 1 137 . 1 . 1 30 30 ILE H H 1 7.766 0.002 . 1 . . . . . 27 ILE H . 52317 1 138 . 1 . 1 30 30 ILE C C 13 177.922 0.016 . 1 . . . . . 27 ILE C . 52317 1 139 . 1 . 1 30 30 ILE CA C 13 61.317 0.016 . 1 . . . . . 27 ILE CA . 52317 1 140 . 1 . 1 30 30 ILE CB C 13 35.469 0.067 . 1 . . . . . 27 ILE CB . 52317 1 141 . 1 . 1 30 30 ILE CG1 C 13 26.198 0.000 . 1 . . . . . 27 ILE CG1 . 52317 1 142 . 1 . 1 30 30 ILE CG2 C 13 18.060 0.000 . 1 . . . . . 27 ILE CG2 . 52317 1 143 . 1 . 1 30 30 ILE N N 15 119.204 0.047 . 1 . . . . . 27 ILE N . 52317 1 144 . 1 . 1 31 31 GLN H H 1 8.255 0.003 . 1 . . . . . 28 GLN H . 52317 1 145 . 1 . 1 31 31 GLN C C 13 176.865 0.008 . 1 . . . . . 28 GLN C . 52317 1 146 . 1 . 1 31 31 GLN CA C 13 60.315 0.007 . 1 . . . . . 28 GLN CA . 52317 1 147 . 1 . 1 31 31 GLN CB C 13 27.113 0.026 . 1 . . . . . 28 GLN CB . 52317 1 148 . 1 . 1 31 31 GLN CG C 13 34.472 0.000 . 1 . . . . . 28 GLN CG . 52317 1 149 . 1 . 1 31 31 GLN N N 15 118.204 0.105 . 1 . . . . . 28 GLN N . 52317 1 150 . 1 . 1 32 32 ARG H H 1 7.822 0.002 . 1 . . . . . 29 ARG H . 52317 1 151 . 1 . 1 32 32 ARG C C 13 178.201 0.005 . 1 . . . . . 29 ARG C . 52317 1 152 . 1 . 1 32 32 ARG CA C 13 58.984 0.012 . 1 . . . . . 29 ARG CA . 52317 1 153 . 1 . 1 32 32 ARG CB C 13 29.508 0.030 . 1 . . . . . 29 ARG CB . 52317 1 154 . 1 . 1 32 32 ARG CG C 13 26.626 0.000 . 1 . . . . . 29 ARG CG . 52317 1 155 . 1 . 1 32 32 ARG CD C 13 43.236 0.000 . 1 . . . . . 29 ARG CD . 52317 1 156 . 1 . 1 32 32 ARG N N 15 118.986 0.053 . 1 . . . . . 29 ARG N . 52317 1 157 . 1 . 1 33 33 ILE H H 1 7.694 0.002 . 1 . . . . . 30 ILE H . 52317 1 158 . 1 . 1 33 33 ILE C C 13 177.908 0.004 . 1 . . . . . 30 ILE C . 52317 1 159 . 1 . 1 33 33 ILE CA C 13 66.317 0.090 . 1 . . . . . 30 ILE CA . 52317 1 160 . 1 . 1 33 33 ILE CB C 13 38.386 0.029 . 1 . . . . . 30 ILE CB . 52317 1 161 . 1 . 1 33 33 ILE CG2 C 13 19.323 0.000 . 1 . . . . . 30 ILE CG2 . 52317 1 162 . 1 . 1 33 33 ILE N N 15 120.652 0.034 . 1 . . . . . 30 ILE N . 52317 1 163 . 1 . 1 34 34 VAL H H 1 8.262 0.003 . 1 . . . . . 31 VAL H . 52317 1 164 . 1 . 1 34 34 VAL C C 13 177.360 0.005 . 1 . . . . . 31 VAL C . 52317 1 165 . 1 . 1 34 34 VAL CA C 13 66.778 0.045 . 1 . . . . . 31 VAL CA . 52317 1 166 . 1 . 1 34 34 VAL N N 15 119.600 0.114 . 1 . . . . . 31 VAL N . 52317 1 167 . 1 . 1 35 35 ASP H H 1 8.134 0.004 . 1 . . . . . 32 ASP H . 52317 1 168 . 1 . 1 35 35 ASP C C 13 180.053 0.016 . 1 . . . . . 32 ASP C . 52317 1 169 . 1 . 1 35 35 ASP CA C 13 58.232 0.029 . 1 . . . . . 32 ASP CA . 52317 1 170 . 1 . 1 35 35 ASP CB C 13 39.665 0.075 . 1 . . . . . 32 ASP CB . 52317 1 171 . 1 . 1 35 35 ASP N N 15 120.396 0.048 . 1 . . . . . 32 ASP N . 52317 1 172 . 1 . 1 36 36 ASP H H 1 8.895 0.002 . 1 . . . . . 33 ASP H . 52317 1 173 . 1 . 1 36 36 ASP C C 13 180.189 0.005 . 1 . . . . . 33 ASP C . 52317 1 174 . 1 . 1 36 36 ASP CA C 13 57.544 0.045 . 1 . . . . . 33 ASP CA . 52317 1 175 . 1 . 1 36 36 ASP CB C 13 40.009 0.027 . 1 . . . . . 33 ASP CB . 52317 1 176 . 1 . 1 36 36 ASP N N 15 124.045 0.045 . 1 . . . . . 33 ASP N . 52317 1 177 . 1 . 1 37 37 MET H H 1 9.252 0.003 . 1 . . . . . 34 MET H . 52317 1 178 . 1 . 1 37 37 MET C C 13 178.050 0.007 . 1 . . . . . 34 MET C . 52317 1 179 . 1 . 1 37 37 MET CA C 13 60.702 0.017 . 1 . . . . . 34 MET CA . 52317 1 180 . 1 . 1 37 37 MET CB C 13 33.280 0.000 . 1 . . . . . 34 MET CB . 52317 1 181 . 1 . 1 37 37 MET CG C 13 32.886 0.000 . 1 . . . . . 34 MET CG . 52317 1 182 . 1 . 1 37 37 MET N N 15 124.565 0.075 . 1 . . . . . 34 MET N . 52317 1 183 . 1 . 1 38 38 PHE H H 1 8.555 0.003 . 1 . . . . . 35 PHE H . 52317 1 184 . 1 . 1 38 38 PHE C C 13 177.204 0.013 . 1 . . . . . 35 PHE C . 52317 1 185 . 1 . 1 38 38 PHE CA C 13 64.316 0.083 . 1 . . . . . 35 PHE CA . 52317 1 186 . 1 . 1 38 38 PHE CB C 13 39.037 0.036 . 1 . . . . . 35 PHE CB . 52317 1 187 . 1 . 1 38 38 PHE N N 15 118.538 0.097 . 1 . . . . . 35 PHE N . 52317 1 188 . 1 . 1 39 39 GLU H H 1 7.918 0.002 . 1 . . . . . 36 GLU H . 52317 1 189 . 1 . 1 39 39 GLU C C 13 179.384 0.000 . 1 . . . . . 36 GLU C . 52317 1 190 . 1 . 1 39 39 GLU CA C 13 60.159 0.000 . 1 . . . . . 36 GLU CA . 52317 1 191 . 1 . 1 39 39 GLU CB C 13 29.364 0.000 . 1 . . . . . 36 GLU CB . 52317 1 192 . 1 . 1 39 39 GLU N N 15 116.734 0.079 . 1 . . . . . 36 GLU N . 52317 1 193 . 1 . 1 43 43 ALA C C 13 179.534 0.000 . 1 . . . . . 40 ALA C . 52317 1 194 . 1 . 1 43 43 ALA CA C 13 55.526 0.021 . 1 . . . . . 40 ALA CA . 52317 1 195 . 1 . 1 43 43 ALA CB C 13 18.622 0.050 . 1 . . . . . 40 ALA CB . 52317 1 196 . 1 . 1 44 44 GLU H H 1 7.662 0.004 . 1 . . . . . 41 GLU H . 52317 1 197 . 1 . 1 44 44 GLU C C 13 174.629 0.026 . 1 . . . . . 41 GLU C . 52317 1 198 . 1 . 1 44 44 GLU CA C 13 55.797 0.012 . 1 . . . . . 41 GLU CA . 52317 1 199 . 1 . 1 44 44 GLU CB C 13 30.398 0.087 . 1 . . . . . 41 GLU CB . 52317 1 200 . 1 . 1 44 44 GLU CG C 13 35.966 0.000 . 1 . . . . . 41 GLU CG . 52317 1 201 . 1 . 1 44 44 GLU N N 15 114.508 0.068 . 1 . . . . . 41 GLU N . 52317 1 202 . 1 . 1 45 45 GLU H H 1 7.883 0.003 . 1 . . . . . 42 GLU H . 52317 1 203 . 1 . 1 45 45 GLU C C 13 176.312 0.001 . 1 . . . . . 42 GLU C . 52317 1 204 . 1 . 1 45 45 GLU CA C 13 57.545 0.055 . 1 . . . . . 42 GLU CA . 52317 1 205 . 1 . 1 45 45 GLU CB C 13 26.561 0.014 . 1 . . . . . 42 GLU CB . 52317 1 206 . 1 . 1 45 45 GLU N N 15 113.425 0.041 . 1 . . . . . 42 GLU N . 52317 1 207 . 1 . 1 46 46 GLY H H 1 8.568 0.003 . 1 . . . . . 43 GLY H . 52317 1 208 . 1 . 1 46 46 GLY CA C 13 44.264 0.000 . 1 . . . . . 43 GLY CA . 52317 1 209 . 1 . 1 46 46 GLY N N 15 105.034 0.110 . 1 . . . . . 43 GLY N . 52317 1 210 . 1 . 1 50 50 ALA C C 13 180.131 0.000 . 1 . . . . . 47 ALA C . 52317 1 211 . 1 . 1 50 50 ALA CA C 13 49.678 0.010 . 1 . . . . . 47 ALA CA . 52317 1 212 . 1 . 1 50 50 ALA CB C 13 21.787 0.078 . 1 . . . . . 47 ALA CB . 52317 1 213 . 1 . 1 51 51 ALA H H 1 8.892 0.003 . 1 . . . . . 48 ALA H . 52317 1 214 . 1 . 1 51 51 ALA C C 13 179.188 0.019 . 1 . . . . . 48 ALA C . 52317 1 215 . 1 . 1 51 51 ALA CA C 13 56.101 0.030 . 1 . . . . . 48 ALA CA . 52317 1 216 . 1 . 1 51 51 ALA CB C 13 18.418 0.072 . 1 . . . . . 48 ALA CB . 52317 1 217 . 1 . 1 51 51 ALA N N 15 126.995 0.115 . 1 . . . . . 48 ALA N . 52317 1 218 . 1 . 1 52 52 THR H H 1 7.090 0.002 . 1 . . . . . 49 THR H . 52317 1 219 . 1 . 1 52 52 THR C C 13 176.575 0.004 . 1 . . . . . 49 THR C . 52317 1 220 . 1 . 1 52 52 THR CA C 13 67.296 0.055 . 1 . . . . . 49 THR CA . 52317 1 221 . 1 . 1 52 52 THR CB C 13 72.660 0.043 . 1 . . . . . 49 THR CB . 52317 1 222 . 1 . 1 52 52 THR CG2 C 13 21.662 0.000 . 1 . . . . . 49 THR CG2 . 52317 1 223 . 1 . 1 52 52 THR N N 15 113.393 0.034 . 1 . . . . . 49 THR N . 52317 1 224 . 1 . 1 53 53 GLN H H 1 7.583 0.007 . 1 . . . . . 50 GLN H . 52317 1 225 . 1 . 1 53 53 GLN C C 13 175.808 0.007 . 1 . . . . . 50 GLN C . 52317 1 226 . 1 . 1 53 53 GLN CA C 13 58.339 0.030 . 1 . . . . . 50 GLN CA . 52317 1 227 . 1 . 1 53 53 GLN CB C 13 32.526 0.065 . 1 . . . . . 50 GLN CB . 52317 1 228 . 1 . 1 53 53 GLN N N 15 110.616 0.090 . 1 . . . . . 50 GLN N . 52317 1 229 . 1 . 1 54 54 VAL H H 1 7.863 0.003 . 1 . . . . . 51 VAL H . 52317 1 230 . 1 . 1 54 54 VAL C C 13 175.306 0.012 . 1 . . . . . 51 VAL C . 52317 1 231 . 1 . 1 54 54 VAL CA C 13 58.774 0.050 . 1 . . . . . 51 VAL CA . 52317 1 232 . 1 . 1 54 54 VAL CB C 13 30.264 0.169 . 1 . . . . . 51 VAL CB . 52317 1 233 . 1 . 1 54 54 VAL CG1 C 13 19.858 0.000 . 2 . . . . . 51 VAL CG1 . 52317 1 234 . 1 . 1 54 54 VAL CG2 C 13 22.957 0.000 . 2 . . . . . 51 VAL CG2 . 52317 1 235 . 1 . 1 54 54 VAL N N 15 108.639 0.076 . 1 . . . . . 51 VAL N . 52317 1 236 . 1 . 1 55 55 ASP H H 1 7.783 0.004 . 1 . . . . . 52 ASP H . 52317 1 237 . 1 . 1 55 55 ASP C C 13 173.739 0.012 . 1 . . . . . 52 ASP C . 52317 1 238 . 1 . 1 55 55 ASP CA C 13 54.606 0.035 . 1 . . . . . 52 ASP CA . 52317 1 239 . 1 . 1 55 55 ASP CB C 13 41.311 0.089 . 1 . . . . . 52 ASP CB . 52317 1 240 . 1 . 1 55 55 ASP N N 15 117.913 0.097 . 1 . . . . . 52 ASP N . 52317 1 241 . 1 . 1 56 56 ILE H H 1 7.237 0.003 . 1 . . . . . 53 ILE H . 52317 1 242 . 1 . 1 56 56 ILE C C 13 174.681 0.004 . 1 . . . . . 53 ILE C . 52317 1 243 . 1 . 1 56 56 ILE CA C 13 60.630 0.042 . 1 . . . . . 53 ILE CA . 52317 1 244 . 1 . 1 56 56 ILE CB C 13 39.095 0.079 . 1 . . . . . 53 ILE CB . 52317 1 245 . 1 . 1 56 56 ILE N N 15 119.110 0.046 . 1 . . . . . 53 ILE N . 52317 1 246 . 1 . 1 57 57 HIS H H 1 8.256 0.002 . 1 . . . . . 54 HIS H . 52317 1 247 . 1 . 1 57 57 HIS C C 13 178.000 0.014 . 1 . . . . . 54 HIS C . 52317 1 248 . 1 . 1 57 57 HIS CA C 13 55.836 0.037 . 1 . . . . . 54 HIS CA . 52317 1 249 . 1 . 1 57 57 HIS CB C 13 28.927 0.102 . 1 . . . . . 54 HIS CB . 52317 1 250 . 1 . 1 57 57 HIS N N 15 127.868 0.101 . 1 . . . . . 54 HIS N . 52317 1 251 . 1 . 1 58 58 GLN H H 1 8.135 0.003 . 1 . . . . . 55 GLN H . 52317 1 252 . 1 . 1 58 58 GLN C C 13 177.012 0.006 . 1 . . . . . 55 GLN C . 52317 1 253 . 1 . 1 58 58 GLN CA C 13 53.868 0.000 . 1 . . . . . 55 GLN CA . 52317 1 254 . 1 . 1 58 58 GLN N N 15 120.325 0.100 . 1 . . . . . 55 GLN N . 52317 1 255 . 1 . 1 59 59 ARG H H 1 7.779 0.003 . 1 . . . . . 56 ARG H . 52317 1 256 . 1 . 1 59 59 ARG C C 13 172.272 0.014 . 1 . . . . . 56 ARG C . 52317 1 257 . 1 . 1 59 59 ARG CA C 13 57.595 0.033 . 1 . . . . . 56 ARG CA . 52317 1 258 . 1 . 1 59 59 ARG CB C 13 29.332 0.000 . 1 . . . . . 56 ARG CB . 52317 1 259 . 1 . 1 59 59 ARG N N 15 118.551 0.082 . 1 . . . . . 56 ARG N . 52317 1 260 . 1 . 1 60 60 ILE H H 1 8.088 0.001 . 1 . . . . . 57 ILE H . 52317 1 261 . 1 . 1 60 60 ILE C C 13 173.913 0.011 . 1 . . . . . 57 ILE C . 52317 1 262 . 1 . 1 60 60 ILE CA C 13 61.356 0.050 . 1 . . . . . 57 ILE CA . 52317 1 263 . 1 . 1 60 60 ILE CB C 13 42.456 0.050 . 1 . . . . . 57 ILE CB . 52317 1 264 . 1 . 1 60 60 ILE CG2 C 13 17.949 0.000 . 1 . . . . . 57 ILE CG2 . 52317 1 265 . 1 . 1 60 60 ILE N N 15 126.185 0.042 . 1 . . . . . 57 ILE N . 52317 1 266 . 1 . 1 61 61 ILE H H 1 8.725 0.003 . 1 . . . . . 58 ILE H . 52317 1 267 . 1 . 1 61 61 ILE CA C 13 59.821 0.000 . 1 . . . . . 58 ILE CA . 52317 1 268 . 1 . 1 61 61 ILE N N 15 128.405 0.029 . 1 . . . . . 58 ILE N . 52317 1 269 . 1 . 1 64 64 ASP C C 13 177.400 0.000 . 1 . . . . . 61 ASP C . 52317 1 270 . 1 . 1 64 64 ASP CA C 13 55.675 0.018 . 1 . . . . . 61 ASP CA . 52317 1 271 . 1 . 1 64 64 ASP CB C 13 41.638 0.009 . 1 . . . . . 61 ASP CB . 52317 1 272 . 1 . 1 65 65 VAL H H 1 9.090 0.006 . 1 . . . . . 62 VAL H . 52317 1 273 . 1 . 1 65 65 VAL C C 13 176.907 0.011 . 1 . . . . . 62 VAL C . 52317 1 274 . 1 . 1 65 65 VAL CA C 13 60.440 0.081 . 1 . . . . . 62 VAL CA . 52317 1 275 . 1 . 1 65 65 VAL CB C 13 31.089 0.105 . 1 . . . . . 62 VAL CB . 52317 1 276 . 1 . 1 65 65 VAL N N 15 117.938 0.095 . 1 . . . . . 62 VAL N . 52317 1 277 . 1 . 1 66 66 SER H H 1 9.318 0.005 . 1 . . . . . 63 SER H . 52317 1 278 . 1 . 1 66 66 SER C C 13 176.083 0.004 . 1 . . . . . 63 SER C . 52317 1 279 . 1 . 1 66 66 SER CA C 13 59.199 0.033 . 1 . . . . . 63 SER CA . 52317 1 280 . 1 . 1 66 66 SER CB C 13 65.150 0.000 . 1 . . . . . 63 SER CB . 52317 1 281 . 1 . 1 66 66 SER N N 15 122.645 0.057 . 1 . . . . . 63 SER N . 52317 1 282 . 1 . 1 67 67 GLU H H 1 8.923 0.002 . 1 . . . . . 64 GLU H . 52317 1 283 . 1 . 1 67 67 GLU C C 13 178.304 0.013 . 1 . . . . . 64 GLU C . 52317 1 284 . 1 . 1 67 67 GLU CA C 13 58.945 0.029 . 1 . . . . . 64 GLU CA . 52317 1 285 . 1 . 1 67 67 GLU CB C 13 29.855 0.028 . 1 . . . . . 64 GLU CB . 52317 1 286 . 1 . 1 67 67 GLU CG C 13 36.386 0.000 . 1 . . . . . 64 GLU CG . 52317 1 287 . 1 . 1 67 67 GLU N N 15 122.508 0.067 . 1 . . . . . 64 GLU N . 52317 1 288 . 1 . 1 68 68 ASN H H 1 8.569 0.002 . 1 . . . . . 65 ASN H . 52317 1 289 . 1 . 1 68 68 ASN C C 13 174.375 0.004 . 1 . . . . . 65 ASN C . 52317 1 290 . 1 . 1 68 68 ASN CA C 13 52.875 0.028 . 1 . . . . . 65 ASN CA . 52317 1 291 . 1 . 1 68 68 ASN CB C 13 38.016 0.068 . 1 . . . . . 65 ASN CB . 52317 1 292 . 1 . 1 68 68 ASN N N 15 114.058 0.029 . 1 . . . . . 65 ASN N . 52317 1 293 . 1 . 1 69 69 ARG H H 1 7.855 0.002 . 1 . . . . . 66 ARG H . 52317 1 294 . 1 . 1 69 69 ARG C C 13 175.019 0.009 . 1 . . . . . 66 ARG C . 52317 1 295 . 1 . 1 69 69 ARG CA C 13 55.772 0.077 . 1 . . . . . 66 ARG CA . 52317 1 296 . 1 . 1 69 69 ARG CB C 13 25.001 0.054 . 1 . . . . . 66 ARG CB . 52317 1 297 . 1 . 1 69 69 ARG CD C 13 45.526 0.000 . 1 . . . . . 66 ARG CD . 52317 1 298 . 1 . 1 69 69 ARG N N 15 116.431 0.037 . 1 . . . . . 66 ARG N . 52317 1 299 . 1 . 1 70 70 ASP H H 1 8.064 0.003 . 1 . . . . . 67 ASP H . 52317 1 300 . 1 . 1 70 70 ASP C C 13 176.192 0.006 . 1 . . . . . 67 ASP C . 52317 1 301 . 1 . 1 70 70 ASP CA C 13 52.185 0.019 . 1 . . . . . 67 ASP CA . 52317 1 302 . 1 . 1 70 70 ASP CB C 13 41.348 0.051 . 1 . . . . . 67 ASP CB . 52317 1 303 . 1 . 1 70 70 ASP N N 15 117.172 0.063 . 1 . . . . . 67 ASP N . 52317 1 304 . 1 . 1 71 71 GLU H H 1 8.368 0.007 . 1 . . . . . 68 GLU H . 52317 1 305 . 1 . 1 71 71 GLU C C 13 173.696 0.003 . 1 . . . . . 68 GLU C . 52317 1 306 . 1 . 1 71 71 GLU CA C 13 54.900 0.058 . 1 . . . . . 68 GLU CA . 52317 1 307 . 1 . 1 71 71 GLU CB C 13 30.740 0.055 . 1 . . . . . 68 GLU CB . 52317 1 308 . 1 . 1 71 71 GLU CG C 13 36.279 0.000 . 1 . . . . . 68 GLU CG . 52317 1 309 . 1 . 1 71 71 GLU N N 15 124.697 0.089 . 1 . . . . . 68 GLU N . 52317 1 310 . 1 . 1 72 72 ARG H H 1 7.825 0.001 . 1 . . . . . 69 ARG H . 52317 1 311 . 1 . 1 72 72 ARG C C 13 176.776 0.031 . 1 . . . . . 69 ARG C . 52317 1 312 . 1 . 1 72 72 ARG CA C 13 57.849 0.035 . 1 . . . . . 69 ARG CA . 52317 1 313 . 1 . 1 72 72 ARG CB C 13 31.051 0.019 . 1 . . . . . 69 ARG CB . 52317 1 314 . 1 . 1 72 72 ARG CD C 13 43.231 0.000 . 1 . . . . . 69 ARG CD . 52317 1 315 . 1 . 1 72 72 ARG N N 15 120.475 0.023 . 1 . . . . . 69 ARG N . 52317 1 316 . 1 . 1 73 73 LEU H H 1 9.466 0.004 . 1 . . . . . 70 LEU H . 52317 1 317 . 1 . 1 73 73 LEU C C 13 173.487 0.015 . 1 . . . . . 70 LEU C . 52317 1 318 . 1 . 1 73 73 LEU CA C 13 54.985 0.045 . 1 . . . . . 70 LEU CA . 52317 1 319 . 1 . 1 73 73 LEU N N 15 127.928 0.078 . 1 . . . . . 70 LEU N . 52317 1 320 . 1 . 1 74 74 VAL H H 1 8.155 0.003 . 1 . . . . . 71 VAL H . 52317 1 321 . 1 . 1 74 74 VAL C C 13 174.514 0.006 . 1 . . . . . 71 VAL C . 52317 1 322 . 1 . 1 74 74 VAL CA C 13 61.217 0.035 . 1 . . . . . 71 VAL CA . 52317 1 323 . 1 . 1 74 74 VAL CB C 13 34.489 0.000 . 1 . . . . . 71 VAL CB . 52317 1 324 . 1 . 1 74 74 VAL N N 15 124.632 0.141 . 1 . . . . . 71 VAL N . 52317 1 325 . 1 . 1 75 75 LEU H H 1 8.934 0.005 . 1 . . . . . 72 LEU H . 52317 1 326 . 1 . 1 75 75 LEU C C 13 174.471 0.022 . 1 . . . . . 72 LEU C . 52317 1 327 . 1 . 1 75 75 LEU CA C 13 53.223 0.035 . 1 . . . . . 72 LEU CA . 52317 1 328 . 1 . 1 75 75 LEU CB C 13 44.073 0.030 . 1 . . . . . 72 LEU CB . 52317 1 329 . 1 . 1 75 75 LEU N N 15 123.824 0.072 . 1 . . . . . 72 LEU N . 52317 1 330 . 1 . 1 76 76 ILE H H 1 9.044 0.002 . 1 . . . . . 73 ILE H . 52317 1 331 . 1 . 1 76 76 ILE C C 13 175.200 0.013 . 1 . . . . . 73 ILE C . 52317 1 332 . 1 . 1 76 76 ILE CA C 13 60.018 0.043 . 1 . . . . . 73 ILE CA . 52317 1 333 . 1 . 1 76 76 ILE CB C 13 38.218 0.066 . 1 . . . . . 73 ILE CB . 52317 1 334 . 1 . 1 76 76 ILE CG1 C 13 29.685 0.000 . 1 . . . . . 73 ILE CG1 . 52317 1 335 . 1 . 1 76 76 ILE CG2 C 13 17.210 0.000 . 1 . . . . . 73 ILE CG2 . 52317 1 336 . 1 . 1 76 76 ILE N N 15 124.638 0.050 . 1 . . . . . 73 ILE N . 52317 1 337 . 1 . 1 77 77 ASN H H 1 9.346 0.002 . 1 . . . . . 74 ASN H . 52317 1 338 . 1 . 1 77 77 ASN C C 13 171.929 0.000 . 1 . . . . . 74 ASN C . 52317 1 339 . 1 . 1 77 77 ASN CA C 13 54.333 0.000 . 1 . . . . . 74 ASN CA . 52317 1 340 . 1 . 1 77 77 ASN CB C 13 36.665 0.000 . 1 . . . . . 74 ASN CB . 52317 1 341 . 1 . 1 77 77 ASN N N 15 121.825 0.086 . 1 . . . . . 74 ASN N . 52317 1 342 . 1 . 1 78 78 PRO C C 13 176.864 0.001 . 1 . . . . . 75 PRO C . 52317 1 343 . 1 . 1 78 78 PRO CA C 13 62.659 0.011 . 1 . . . . . 75 PRO CA . 52317 1 344 . 1 . 1 78 78 PRO CB C 13 32.120 0.053 . 1 . . . . . 75 PRO CB . 52317 1 345 . 1 . 1 79 79 GLU H H 1 9.412 0.002 . 1 . . . . . 76 GLU H . 52317 1 346 . 1 . 1 79 79 GLU C C 13 174.780 0.002 . 1 . . . . . 76 GLU C . 52317 1 347 . 1 . 1 79 79 GLU CA C 13 54.784 0.020 . 1 . . . . . 76 GLU CA . 52317 1 348 . 1 . 1 79 79 GLU CB C 13 33.582 0.021 . 1 . . . . . 76 GLU CB . 52317 1 349 . 1 . 1 79 79 GLU CG C 13 36.255 0.000 . 1 . . . . . 76 GLU CG . 52317 1 350 . 1 . 1 79 79 GLU N N 15 120.986 0.042 . 1 . . . . . 76 GLU N . 52317 1 351 . 1 . 1 80 80 LEU H H 1 8.956 0.003 . 1 . . . . . 77 LEU H . 52317 1 352 . 1 . 1 80 80 LEU C C 13 175.801 0.009 . 1 . . . . . 77 LEU C . 52317 1 353 . 1 . 1 80 80 LEU CA C 13 55.482 0.056 . 1 . . . . . 77 LEU CA . 52317 1 354 . 1 . 1 80 80 LEU CB C 13 42.463 0.045 . 1 . . . . . 77 LEU CB . 52317 1 355 . 1 . 1 80 80 LEU N N 15 125.895 0.081 . 1 . . . . . 77 LEU N . 52317 1 356 . 1 . 1 81 81 LEU H H 1 9.210 0.002 . 1 . . . . . 78 LEU H . 52317 1 357 . 1 . 1 81 81 LEU C C 13 177.273 0.019 . 1 . . . . . 78 LEU C . 52317 1 358 . 1 . 1 81 81 LEU CA C 13 56.166 0.051 . 1 . . . . . 78 LEU CA . 52317 1 359 . 1 . 1 81 81 LEU CB C 13 42.661 0.070 . 1 . . . . . 78 LEU CB . 52317 1 360 . 1 . 1 81 81 LEU N N 15 127.958 0.040 . 1 . . . . . 78 LEU N . 52317 1 361 . 1 . 1 82 82 GLU H H 1 7.694 0.002 . 1 . . . . . 79 GLU H . 52317 1 362 . 1 . 1 82 82 GLU C C 13 173.523 0.002 . 1 . . . . . 79 GLU C . 52317 1 363 . 1 . 1 82 82 GLU CA C 13 55.307 0.055 . 1 . . . . . 79 GLU CA . 52317 1 364 . 1 . 1 82 82 GLU CB C 13 34.379 0.078 . 1 . . . . . 79 GLU CB . 52317 1 365 . 1 . 1 82 82 GLU CG C 13 36.273 0.000 . 1 . . . . . 79 GLU CG . 52317 1 366 . 1 . 1 82 82 GLU N N 15 115.321 0.082 . 1 . . . . . 79 GLU N . 52317 1 367 . 1 . 1 83 83 LYS H H 1 8.477 0.001 . 1 . . . . . 80 LYS H . 52317 1 368 . 1 . 1 83 83 LYS C C 13 174.671 0.007 . 1 . . . . . 80 LYS C . 52317 1 369 . 1 . 1 83 83 LYS CA C 13 55.052 0.030 . 1 . . . . . 80 LYS CA . 52317 1 370 . 1 . 1 83 83 LYS CB C 13 36.052 0.051 . 1 . . . . . 80 LYS CB . 52317 1 371 . 1 . 1 83 83 LYS CG C 13 23.314 0.000 . 1 . . . . . 80 LYS CG . 52317 1 372 . 1 . 1 83 83 LYS N N 15 118.760 0.027 . 1 . . . . . 80 LYS N . 52317 1 373 . 1 . 1 84 84 SER H H 1 8.824 0.004 . 1 . . . . . 81 SER H . 52317 1 374 . 1 . 1 84 84 SER C C 13 174.165 0.016 . 1 . . . . . 81 SER C . 52317 1 375 . 1 . 1 84 84 SER CA C 13 58.233 0.034 . 1 . . . . . 81 SER CA . 52317 1 376 . 1 . 1 84 84 SER CB C 13 65.918 0.065 . 1 . . . . . 81 SER CB . 52317 1 377 . 1 . 1 84 84 SER N N 15 113.428 0.063 . 1 . . . . . 81 SER N . 52317 1 378 . 1 . 1 85 85 GLY H H 1 8.613 0.003 . 1 . . . . . 82 GLY H . 52317 1 379 . 1 . 1 85 85 GLY C C 13 172.493 0.016 . 1 . . . . . 82 GLY C . 52317 1 380 . 1 . 1 85 85 GLY CA C 13 45.255 0.068 . 1 . . . . . 82 GLY CA . 52317 1 381 . 1 . 1 85 85 GLY N N 15 108.476 0.054 . 1 . . . . . 82 GLY N . 52317 1 382 . 1 . 1 86 86 GLU H H 1 8.583 0.001 . 1 . . . . . 83 GLU H . 52317 1 383 . 1 . 1 86 86 GLU C C 13 174.146 0.010 . 1 . . . . . 83 GLU C . 52317 1 384 . 1 . 1 86 86 GLU CA C 13 55.857 0.012 . 1 . . . . . 83 GLU CA . 52317 1 385 . 1 . 1 86 86 GLU CB C 13 33.213 0.098 . 1 . . . . . 83 GLU CB . 52317 1 386 . 1 . 1 86 86 GLU CG C 13 36.535 0.000 . 1 . . . . . 83 GLU CG . 52317 1 387 . 1 . 1 86 86 GLU N N 15 118.186 0.013 . 1 . . . . . 83 GLU N . 52317 1 388 . 1 . 1 87 87 THR H H 1 8.836 0.001 . 1 . . . . . 84 THR H . 52317 1 389 . 1 . 1 87 87 THR C C 13 172.690 0.013 . 1 . . . . . 84 THR C . 52317 1 390 . 1 . 1 87 87 THR CA C 13 59.357 0.034 . 1 . . . . . 84 THR CA . 52317 1 391 . 1 . 1 87 87 THR CB C 13 69.370 0.015 . 1 . . . . . 84 THR CB . 52317 1 392 . 1 . 1 87 87 THR CG2 C 13 19.339 0.000 . 1 . . . . . 84 THR CG2 . 52317 1 393 . 1 . 1 87 87 THR N N 15 119.066 0.042 . 1 . . . . . 84 THR N . 52317 1 394 . 1 . 1 88 88 GLY H H 1 7.749 0.002 . 1 . . . . . 85 GLY H . 52317 1 395 . 1 . 1 88 88 GLY C C 13 172.300 0.002 . 1 . . . . . 85 GLY C . 52317 1 396 . 1 . 1 88 88 GLY CA C 13 46.981 0.070 . 1 . . . . . 85 GLY CA . 52317 1 397 . 1 . 1 88 88 GLY N N 15 109.727 0.053 . 1 . . . . . 85 GLY N . 52317 1 398 . 1 . 1 89 89 ILE H H 1 10.258 0.009 . 1 . . . . . 86 ILE H . 52317 1 399 . 1 . 1 89 89 ILE CA C 13 59.792 0.000 . 1 . . . . . 86 ILE CA . 52317 1 400 . 1 . 1 89 89 ILE N N 15 124.033 0.095 . 1 . . . . . 86 ILE N . 52317 1 401 . 1 . 1 97 97 PRO C C 13 177.857 0.002 . 1 . . . . . 94 PRO C . 52317 1 402 . 1 . 1 97 97 PRO CA C 13 64.439 0.087 . 1 . . . . . 94 PRO CA . 52317 1 403 . 1 . 1 97 97 PRO CB C 13 32.096 0.049 . 1 . . . . . 94 PRO CB . 52317 1 404 . 1 . 1 97 97 PRO CG C 13 27.478 0.000 . 1 . . . . . 94 PRO CG . 52317 1 405 . 1 . 1 98 98 GLU H H 1 8.965 0.003 . 1 . . . . . 95 GLU H . 52317 1 406 . 1 . 1 98 98 GLU C C 13 175.864 0.009 . 1 . . . . . 95 GLU C . 52317 1 407 . 1 . 1 98 98 GLU CA C 13 58.400 0.026 . 1 . . . . . 95 GLU CA . 52317 1 408 . 1 . 1 98 98 GLU CB C 13 28.491 0.014 . 1 . . . . . 95 GLU CB . 52317 1 409 . 1 . 1 98 98 GLU CG C 13 36.890 0.000 . 1 . . . . . 95 GLU CG . 52317 1 410 . 1 . 1 98 98 GLU N N 15 114.882 0.069 . 1 . . . . . 95 GLU N . 52317 1 411 . 1 . 1 99 99 GLN H H 1 7.441 0.002 . 1 . . . . . 96 GLN H . 52317 1 412 . 1 . 1 99 99 GLN C C 13 174.638 0.002 . 1 . . . . . 96 GLN C . 52317 1 413 . 1 . 1 99 99 GLN CA C 13 55.745 0.027 . 1 . . . . . 96 GLN CA . 52317 1 414 . 1 . 1 99 99 GLN CB C 13 31.733 0.011 . 1 . . . . . 96 GLN CB . 52317 1 415 . 1 . 1 99 99 GLN N N 15 117.411 0.076 . 1 . . . . . 96 GLN N . 52317 1 416 . 1 . 1 100 100 ARG H H 1 8.379 0.003 . 1 . . . . . 97 ARG H . 52317 1 417 . 1 . 1 100 100 ARG C C 13 175.832 0.019 . 1 . . . . . 97 ARG C . 52317 1 418 . 1 . 1 100 100 ARG CA C 13 54.497 0.044 . 1 . . . . . 97 ARG CA . 52317 1 419 . 1 . 1 100 100 ARG CB C 13 34.430 0.074 . 1 . . . . . 97 ARG CB . 52317 1 420 . 1 . 1 100 100 ARG N N 15 122.017 0.073 . 1 . . . . . 97 ARG N . 52317 1 421 . 1 . 1 101 101 ALA H H 1 7.976 0.005 . 1 . . . . . 98 ALA H . 52317 1 422 . 1 . 1 101 101 ALA C C 13 174.597 0.003 . 1 . . . . . 98 ALA C . 52317 1 423 . 1 . 1 101 101 ALA CA C 13 52.210 0.059 . 1 . . . . . 98 ALA CA . 52317 1 424 . 1 . 1 101 101 ALA CB C 13 23.454 0.022 . 1 . . . . . 98 ALA CB . 52317 1 425 . 1 . 1 101 101 ALA N N 15 121.184 0.059 . 1 . . . . . 98 ALA N . 52317 1 426 . 1 . 1 102 102 LEU H H 1 8.326 0.013 . 1 . . . . . 99 LEU H . 52317 1 427 . 1 . 1 102 102 LEU C C 13 176.324 0.048 . 1 . . . . . 99 LEU C . 52317 1 428 . 1 . 1 102 102 LEU CA C 13 55.295 0.046 . 1 . . . . . 99 LEU CA . 52317 1 429 . 1 . 1 102 102 LEU CB C 13 42.660 0.071 . 1 . . . . . 99 LEU CB . 52317 1 430 . 1 . 1 102 102 LEU CD1 C 13 24.522 0.000 . 1 . . . . . 99 LEU CD1 . 52317 1 431 . 1 . 1 102 102 LEU N N 15 124.043 0.053 . 1 . . . . . 99 LEU N . 52317 1 432 . 1 . 1 103 103 VAL H H 1 7.241 0.006 . 1 . . . . . 100 VAL H . 52317 1 433 . 1 . 1 103 103 VAL C C 13 173.355 0.000 . 1 . . . . . 100 VAL C . 52317 1 434 . 1 . 1 103 103 VAL CA C 13 58.365 0.000 . 1 . . . . . 100 VAL CA . 52317 1 435 . 1 . 1 103 103 VAL CB C 13 35.107 0.000 . 1 . . . . . 100 VAL CB . 52317 1 436 . 1 . 1 103 103 VAL N N 15 124.904 0.061 . 1 . . . . . 100 VAL N . 52317 1 437 . 1 . 1 104 104 PRO C C 13 176.594 0.000 . 1 . . . . . 101 PRO C . 52317 1 438 . 1 . 1 104 104 PRO CA C 13 62.991 0.062 . 1 . . . . . 101 PRO CA . 52317 1 439 . 1 . 1 104 104 PRO CB C 13 30.462 0.058 . 1 . . . . . 101 PRO CB . 52317 1 440 . 1 . 1 105 105 ARG H H 1 8.330 0.005 . 1 . . . . . 102 ARG H . 52317 1 441 . 1 . 1 105 105 ARG C C 13 175.684 0.010 . 1 . . . . . 102 ARG C . 52317 1 442 . 1 . 1 105 105 ARG CA C 13 53.103 0.035 . 1 . . . . . 102 ARG CA . 52317 1 443 . 1 . 1 105 105 ARG CB C 13 35.847 0.084 . 1 . . . . . 102 ARG CB . 52317 1 444 . 1 . 1 105 105 ARG CG C 13 26.587 0.000 . 1 . . . . . 102 ARG CG . 52317 1 445 . 1 . 1 105 105 ARG CD C 13 43.584 0.000 . 1 . . . . . 102 ARG CD . 52317 1 446 . 1 . 1 105 105 ARG N N 15 122.532 0.086 . 1 . . . . . 102 ARG N . 52317 1 447 . 1 . 1 106 106 ALA H H 1 8.672 0.003 . 1 . . . . . 103 ALA H . 52317 1 448 . 1 . 1 106 106 ALA C C 13 177.524 0.007 . 1 . . . . . 103 ALA C . 52317 1 449 . 1 . 1 106 106 ALA CA C 13 51.697 0.019 . 1 . . . . . 103 ALA CA . 52317 1 450 . 1 . 1 106 106 ALA CB C 13 18.799 0.033 . 1 . . . . . 103 ALA CB . 52317 1 451 . 1 . 1 106 106 ALA N N 15 123.218 0.068 . 1 . . . . . 103 ALA N . 52317 1 452 . 1 . 1 107 107 GLU H H 1 7.085 0.004 . 1 . . . . . 104 GLU H . 52317 1 453 . 1 . 1 107 107 GLU C C 13 175.100 0.007 . 1 . . . . . 104 GLU C . 52317 1 454 . 1 . 1 107 107 GLU CA C 13 57.368 0.074 . 1 . . . . . 104 GLU CA . 52317 1 455 . 1 . 1 107 107 GLU CB C 13 31.324 0.093 . 1 . . . . . 104 GLU CB . 52317 1 456 . 1 . 1 107 107 GLU CG C 13 36.454 0.000 . 1 . . . . . 104 GLU CG . 52317 1 457 . 1 . 1 107 107 GLU N N 15 120.960 0.034 . 1 . . . . . 104 GLU N . 52317 1 458 . 1 . 1 108 108 LYS H H 1 8.165 0.002 . 1 . . . . . 105 LYS H . 52317 1 459 . 1 . 1 108 108 LYS C C 13 176.237 0.018 . 1 . . . . . 105 LYS C . 52317 1 460 . 1 . 1 108 108 LYS CA C 13 54.312 0.014 . 1 . . . . . 105 LYS CA . 52317 1 461 . 1 . 1 108 108 LYS CB C 13 35.849 0.054 . 1 . . . . . 105 LYS CB . 52317 1 462 . 1 . 1 108 108 LYS CG C 13 25.081 0.000 . 1 . . . . . 105 LYS CG . 52317 1 463 . 1 . 1 108 108 LYS N N 15 115.136 0.057 . 1 . . . . . 105 LYS N . 52317 1 464 . 1 . 1 109 109 VAL H H 1 8.435 0.002 . 1 . . . . . 106 VAL H . 52317 1 465 . 1 . 1 109 109 VAL C C 13 173.511 0.005 . 1 . . . . . 106 VAL C . 52317 1 466 . 1 . 1 109 109 VAL CA C 13 58.414 0.032 . 1 . . . . . 106 VAL CA . 52317 1 467 . 1 . 1 109 109 VAL CB C 13 36.245 0.061 . 1 . . . . . 106 VAL CB . 52317 1 468 . 1 . 1 109 109 VAL CG1 C 13 22.510 0.000 . 2 . . . . . 106 VAL CG1 . 52317 1 469 . 1 . 1 109 109 VAL CG2 C 13 18.940 0.000 . 2 . . . . . 106 VAL CG2 . 52317 1 470 . 1 . 1 109 109 VAL N N 15 111.325 0.060 . 1 . . . . . 106 VAL N . 52317 1 471 . 1 . 1 110 110 LYS H H 1 8.612 0.002 . 1 . . . . . 107 LYS H . 52317 1 472 . 1 . 1 110 110 LYS C C 13 175.683 0.024 . 1 . . . . . 107 LYS C . 52317 1 473 . 1 . 1 110 110 LYS CA C 13 55.135 0.035 . 1 . . . . . 107 LYS CA . 52317 1 474 . 1 . 1 110 110 LYS CB C 13 35.707 0.037 . 1 . . . . . 107 LYS CB . 52317 1 475 . 1 . 1 110 110 LYS N N 15 122.641 0.024 . 1 . . . . . 107 LYS N . 52317 1 476 . 1 . 1 111 111 ILE H H 1 9.127 0.003 . 1 . . . . . 108 ILE H . 52317 1 477 . 1 . 1 111 111 ILE C C 13 174.151 0.017 . 1 . . . . . 108 ILE C . 52317 1 478 . 1 . 1 111 111 ILE CA C 13 57.673 0.041 . 1 . . . . . 108 ILE CA . 52317 1 479 . 1 . 1 111 111 ILE CB C 13 42.715 0.087 . 1 . . . . . 108 ILE CB . 52317 1 480 . 1 . 1 111 111 ILE CG1 C 13 26.524 0.000 . 1 . . . . . 108 ILE CG1 . 52317 1 481 . 1 . 1 111 111 ILE CG2 C 13 19.151 0.000 . 1 . . . . . 108 ILE CG2 . 52317 1 482 . 1 . 1 111 111 ILE N N 15 121.077 0.120 . 1 . . . . . 108 ILE N . 52317 1 483 . 1 . 1 112 112 ARG H H 1 8.582 0.002 . 1 . . . . . 109 ARG H . 52317 1 484 . 1 . 1 112 112 ARG C C 13 173.790 0.012 . 1 . . . . . 109 ARG C . 52317 1 485 . 1 . 1 112 112 ARG CA C 13 54.137 0.024 . 1 . . . . . 109 ARG CA . 52317 1 486 . 1 . 1 112 112 ARG CB C 13 33.911 0.039 . 1 . . . . . 109 ARG CB . 52317 1 487 . 1 . 1 112 112 ARG CG C 13 27.252 0.000 . 1 . . . . . 109 ARG CG . 52317 1 488 . 1 . 1 112 112 ARG N N 15 120.325 0.088 . 1 . . . . . 109 ARG N . 52317 1 489 . 1 . 1 113 113 ALA H H 1 8.360 0.003 . 1 . . . . . 110 ALA H . 52317 1 490 . 1 . 1 113 113 ALA C C 13 173.296 0.005 . 1 . . . . . 110 ALA C . 52317 1 491 . 1 . 1 113 113 ALA CA C 13 50.896 0.076 . 1 . . . . . 110 ALA CA . 52317 1 492 . 1 . 1 113 113 ALA CB C 13 22.338 0.021 . 1 . . . . . 110 ALA CB . 52317 1 493 . 1 . 1 113 113 ALA N N 15 124.524 0.108 . 1 . . . . . 110 ALA N . 52317 1 494 . 1 . 1 114 114 LEU H H 1 9.156 0.002 . 1 . . . . . 111 LEU H . 52317 1 495 . 1 . 1 114 114 LEU C C 13 176.637 0.004 . 1 . . . . . 111 LEU C . 52317 1 496 . 1 . 1 114 114 LEU CA C 13 53.219 0.057 . 1 . . . . . 111 LEU CA . 52317 1 497 . 1 . 1 114 114 LEU CB C 13 43.955 0.000 . 1 . . . . . 111 LEU CB . 52317 1 498 . 1 . 1 114 114 LEU N N 15 116.715 0.040 . 1 . . . . . 111 LEU N . 52317 1 499 . 1 . 1 115 115 ASP H H 1 8.482 0.005 . 1 . . . . . 112 ASP H . 52317 1 500 . 1 . 1 115 115 ASP C C 13 177.124 0.016 . 1 . . . . . 112 ASP C . 52317 1 501 . 1 . 1 115 115 ASP CA C 13 51.857 0.053 . 1 . . . . . 112 ASP CA . 52317 1 502 . 1 . 1 115 115 ASP CB C 13 41.439 0.074 . 1 . . . . . 112 ASP CB . 52317 1 503 . 1 . 1 115 115 ASP N N 15 119.416 0.087 . 1 . . . . . 112 ASP N . 52317 1 504 . 1 . 1 116 116 ARG H H 1 8.167 0.002 . 1 . . . . . 113 ARG H . 52317 1 505 . 1 . 1 116 116 ARG C C 13 174.867 0.011 . 1 . . . . . 113 ARG C . 52317 1 506 . 1 . 1 116 116 ARG CA C 13 59.030 0.047 . 1 . . . . . 113 ARG CA . 52317 1 507 . 1 . 1 116 116 ARG CB C 13 30.642 0.058 . 1 . . . . . 113 ARG CB . 52317 1 508 . 1 . 1 116 116 ARG CG C 13 27.940 0.000 . 1 . . . . . 113 ARG CG . 52317 1 509 . 1 . 1 116 116 ARG N N 15 114.523 0.073 . 1 . . . . . 113 ARG N . 52317 1 510 . 1 . 1 117 117 ASP H H 1 8.053 0.003 . 1 . . . . . 114 ASP H . 52317 1 511 . 1 . 1 117 117 ASP C C 13 177.315 0.015 . 1 . . . . . 114 ASP C . 52317 1 512 . 1 . 1 117 117 ASP CA C 13 54.309 0.033 . 1 . . . . . 114 ASP CA . 52317 1 513 . 1 . 1 117 117 ASP CB C 13 42.240 0.068 . 1 . . . . . 114 ASP CB . 52317 1 514 . 1 . 1 117 117 ASP N N 15 113.941 0.048 . 1 . . . . . 114 ASP N . 52317 1 515 . 1 . 1 118 118 GLY H H 1 8.721 0.002 . 1 . . . . . 115 GLY H . 52317 1 516 . 1 . 1 118 118 GLY C C 13 173.043 0.031 . 1 . . . . . 115 GLY C . 52317 1 517 . 1 . 1 118 118 GLY CA C 13 45.805 0.036 . 1 . . . . . 115 GLY CA . 52317 1 518 . 1 . 1 118 118 GLY N N 15 109.950 0.027 . 1 . . . . . 115 GLY N . 52317 1 519 . 1 . 1 119 119 LYS H H 1 8.686 0.001 . 1 . . . . . 116 LYS H . 52317 1 520 . 1 . 1 119 119 LYS C C 13 175.179 0.000 . 1 . . . . . 116 LYS C . 52317 1 521 . 1 . 1 119 119 LYS CA C 13 53.414 0.000 . 1 . . . . . 116 LYS CA . 52317 1 522 . 1 . 1 119 119 LYS CB C 13 32.427 0.000 . 1 . . . . . 116 LYS CB . 52317 1 523 . 1 . 1 119 119 LYS N N 15 123.384 0.025 . 1 . . . . . 116 LYS N . 52317 1 524 . 1 . 1 120 120 PRO C C 13 177.378 0.013 . 1 . . . . . 117 PRO C . 52317 1 525 . 1 . 1 120 120 PRO CA C 13 62.318 0.035 . 1 . . . . . 117 PRO CA . 52317 1 526 . 1 . 1 120 120 PRO CB C 13 32.545 0.041 . 1 . . . . . 117 PRO CB . 52317 1 527 . 1 . 1 120 120 PRO CG C 13 27.442 0.000 . 1 . . . . . 117 PRO CG . 52317 1 528 . 1 . 1 120 120 PRO CD C 13 50.938 0.000 . 1 . . . . . 117 PRO CD . 52317 1 529 . 1 . 1 121 121 PHE H H 1 9.248 0.003 . 1 . . . . . 118 PHE H . 52317 1 530 . 1 . 1 121 121 PHE C C 13 171.984 0.009 . 1 . . . . . 118 PHE C . 52317 1 531 . 1 . 1 121 121 PHE CA C 13 56.513 0.085 . 1 . . . . . 118 PHE CA . 52317 1 532 . 1 . 1 121 121 PHE CB C 13 41.477 0.011 . 1 . . . . . 118 PHE CB . 52317 1 533 . 1 . 1 121 121 PHE N N 15 119.368 0.071 . 1 . . . . . 118 PHE N . 52317 1 534 . 1 . 1 122 122 GLU H H 1 8.439 0.002 . 1 . . . . . 119 GLU H . 52317 1 535 . 1 . 1 122 122 GLU C C 13 175.488 0.006 . 1 . . . . . 119 GLU C . 52317 1 536 . 1 . 1 122 122 GLU CA C 13 54.320 0.018 . 1 . . . . . 119 GLU CA . 52317 1 537 . 1 . 1 122 122 GLU CB C 13 33.398 0.083 . 1 . . . . . 119 GLU CB . 52317 1 538 . 1 . 1 122 122 GLU CG C 13 37.134 0.000 . 1 . . . . . 119 GLU CG . 52317 1 539 . 1 . 1 122 122 GLU N N 15 117.927 0.052 . 1 . . . . . 119 GLU N . 52317 1 540 . 1 . 1 123 123 LEU H H 1 8.848 0.003 . 1 . . . . . 120 LEU H . 52317 1 541 . 1 . 1 123 123 LEU C C 13 173.985 0.015 . 1 . . . . . 120 LEU C . 52317 1 542 . 1 . 1 123 123 LEU CA C 13 54.443 0.020 . 1 . . . . . 120 LEU CA . 52317 1 543 . 1 . 1 123 123 LEU CB C 13 46.980 0.074 . 1 . . . . . 120 LEU CB . 52317 1 544 . 1 . 1 123 123 LEU CG C 13 27.245 0.000 . 1 . . . . . 120 LEU CG . 52317 1 545 . 1 . 1 123 123 LEU N N 15 124.297 0.063 . 1 . . . . . 120 LEU N . 52317 1 546 . 1 . 1 124 124 GLU H H 1 8.756 0.002 . 1 . . . . . 121 GLU H . 52317 1 547 . 1 . 1 124 124 GLU C C 13 174.458 0.003 . 1 . . . . . 121 GLU C . 52317 1 548 . 1 . 1 124 124 GLU CA C 13 55.144 0.018 . 1 . . . . . 121 GLU CA . 52317 1 549 . 1 . 1 124 124 GLU CB C 13 31.243 0.028 . 1 . . . . . 121 GLU CB . 52317 1 550 . 1 . 1 124 124 GLU CG C 13 37.251 0.000 . 1 . . . . . 121 GLU CG . 52317 1 551 . 1 . 1 124 124 GLU N N 15 127.064 0.053 . 1 . . . . . 121 GLU N . 52317 1 552 . 1 . 1 125 125 ALA H H 1 9.099 0.001 . 1 . . . . . 122 ALA H . 52317 1 553 . 1 . 1 125 125 ALA C C 13 174.400 0.013 . 1 . . . . . 122 ALA C . 52317 1 554 . 1 . 1 125 125 ALA CA C 13 50.497 0.030 . 1 . . . . . 122 ALA CA . 52317 1 555 . 1 . 1 125 125 ALA CB C 13 23.445 0.064 . 1 . . . . . 122 ALA CB . 52317 1 556 . 1 . 1 125 125 ALA N N 15 126.272 0.018 . 1 . . . . . 122 ALA N . 52317 1 557 . 1 . 1 126 126 ASP H H 1 8.349 0.003 . 1 . . . . . 123 ASP H . 52317 1 558 . 1 . 1 126 126 ASP C C 13 176.666 0.001 . 1 . . . . . 123 ASP C . 52317 1 559 . 1 . 1 126 126 ASP CA C 13 52.090 0.018 . 1 . . . . . 123 ASP CA . 52317 1 560 . 1 . 1 126 126 ASP CB C 13 43.375 0.066 . 1 . . . . . 123 ASP CB . 52317 1 561 . 1 . 1 126 126 ASP N N 15 121.106 0.119 . 1 . . . . . 123 ASP N . 52317 1 562 . 1 . 1 127 127 GLY H H 1 8.323 0.002 . 1 . . . . . 124 GLY H . 52317 1 563 . 1 . 1 127 127 GLY C C 13 175.089 0.016 . 1 . . . . . 124 GLY C . 52317 1 564 . 1 . 1 127 127 GLY CA C 13 46.656 0.047 . 1 . . . . . 124 GLY CA . 52317 1 565 . 1 . 1 127 127 GLY N N 15 106.910 0.059 . 1 . . . . . 124 GLY N . 52317 1 566 . 1 . 1 128 128 LEU H H 1 8.750 0.004 . 1 . . . . . 125 LEU H . 52317 1 567 . 1 . 1 128 128 LEU C C 13 178.237 0.020 . 1 . . . . . 125 LEU C . 52317 1 568 . 1 . 1 128 128 LEU CA C 13 57.562 0.077 . 1 . . . . . 125 LEU CA . 52317 1 569 . 1 . 1 128 128 LEU CB C 13 41.986 0.007 . 1 . . . . . 125 LEU CB . 52317 1 570 . 1 . 1 128 128 LEU N N 15 126.213 0.074 . 1 . . . . . 125 LEU N . 52317 1 571 . 1 . 1 129 129 LEU H H 1 8.754 0.002 . 1 . . . . . 126 LEU H . 52317 1 572 . 1 . 1 129 129 LEU C C 13 178.050 0.013 . 1 . . . . . 126 LEU C . 52317 1 573 . 1 . 1 129 129 LEU CA C 13 58.521 0.031 . 1 . . . . . 126 LEU CA . 52317 1 574 . 1 . 1 129 129 LEU CB C 13 40.836 0.080 . 1 . . . . . 126 LEU CB . 52317 1 575 . 1 . 1 129 129 LEU CG C 13 27.082 0.000 . 1 . . . . . 126 LEU CG . 52317 1 576 . 1 . 1 129 129 LEU N N 15 118.652 0.013 . 1 . . . . . 126 LEU N . 52317 1 577 . 1 . 1 130 130 ALA H H 1 7.232 0.001 . 1 . . . . . 127 ALA H . 52317 1 578 . 1 . 1 130 130 ALA C C 13 181.569 0.003 . 1 . . . . . 127 ALA C . 52317 1 579 . 1 . 1 130 130 ALA CA C 13 55.321 0.073 . 1 . . . . . 127 ALA CA . 52317 1 580 . 1 . 1 130 130 ALA CB C 13 18.360 0.052 . 1 . . . . . 127 ALA CB . 52317 1 581 . 1 . 1 130 130 ALA N N 15 118.601 0.072 . 1 . . . . . 127 ALA N . 52317 1 582 . 1 . 1 131 131 ILE H H 1 7.687 0.004 . 1 . . . . . 128 ILE H . 52317 1 583 . 1 . 1 131 131 ILE C C 13 176.755 0.009 . 1 . . . . . 128 ILE C . 52317 1 584 . 1 . 1 131 131 ILE CA C 13 66.156 0.093 . 1 . . . . . 128 ILE CA . 52317 1 585 . 1 . 1 131 131 ILE CB C 13 38.845 0.000 . 1 . . . . . 128 ILE CB . 52317 1 586 . 1 . 1 131 131 ILE N N 15 122.067 0.083 . 1 . . . . . 128 ILE N . 52317 1 587 . 1 . 1 132 132 CYS H H 1 8.946 0.005 . 1 . . . . . 129 CYS H . 52317 1 588 . 1 . 1 132 132 CYS C C 13 177.095 0.009 . 1 . . . . . 129 CYS C . 52317 1 589 . 1 . 1 132 132 CYS CA C 13 63.120 0.025 . 1 . . . . . 129 CYS CA . 52317 1 590 . 1 . 1 132 132 CYS CB C 13 27.134 0.077 . 1 . . . . . 129 CYS CB . 52317 1 591 . 1 . 1 132 132 CYS N N 15 119.965 0.092 . 1 . . . . . 129 CYS N . 52317 1 592 . 1 . 1 133 133 ILE H H 1 8.775 0.002 . 1 . . . . . 130 ILE H . 52317 1 593 . 1 . 1 133 133 ILE C C 13 177.523 0.065 . 1 . . . . . 130 ILE C . 52317 1 594 . 1 . 1 133 133 ILE CA C 13 67.385 0.101 . 1 . . . . . 130 ILE CA . 52317 1 595 . 1 . 1 133 133 ILE CB C 13 38.260 0.010 . 1 . . . . . 130 ILE CB . 52317 1 596 . 1 . 1 133 133 ILE CG2 C 13 17.259 0.000 . 1 . . . . . 130 ILE CG2 . 52317 1 597 . 1 . 1 133 133 ILE N N 15 118.061 0.066 . 1 . . . . . 130 ILE N . 52317 1 598 . 1 . 1 134 134 GLN H H 1 7.474 0.004 . 1 . . . . . 131 GLN H . 52317 1 599 . 1 . 1 134 134 GLN CA C 13 59.843 0.000 . 1 . . . . . 131 GLN CA . 52317 1 600 . 1 . 1 134 134 GLN CB C 13 31.425 0.000 . 1 . . . . . 131 GLN CB . 52317 1 601 . 1 . 1 134 134 GLN N N 15 117.746 0.063 . 1 . . . . . 131 GLN N . 52317 1 602 . 1 . 1 136 136 GLU C C 13 179.547 0.000 . 1 . . . . . 133 GLU C . 52317 1 603 . 1 . 1 136 136 GLU CA C 13 58.491 0.081 . 1 . . . . . 133 GLU CA . 52317 1 604 . 1 . 1 136 136 GLU CB C 13 29.721 0.000 . 1 . . . . . 133 GLU CB . 52317 1 605 . 1 . 1 137 137 MET H H 1 9.089 0.004 . 1 . . . . . 134 MET H . 52317 1 606 . 1 . 1 137 137 MET C C 13 180.503 0.016 . 1 . . . . . 134 MET C . 52317 1 607 . 1 . 1 137 137 MET CA C 13 61.286 0.053 . 1 . . . . . 134 MET CA . 52317 1 608 . 1 . 1 137 137 MET CB C 13 32.243 0.078 . 1 . . . . . 134 MET CB . 52317 1 609 . 1 . 1 137 137 MET CG C 13 31.038 0.000 . 1 . . . . . 134 MET CG . 52317 1 610 . 1 . 1 137 137 MET N N 15 119.025 0.072 . 1 . . . . . 134 MET N . 52317 1 611 . 1 . 1 138 138 ASP H H 1 8.078 0.003 . 1 . . . . . 135 ASP H . 52317 1 612 . 1 . 1 138 138 ASP C C 13 179.399 0.016 . 1 . . . . . 135 ASP C . 52317 1 613 . 1 . 1 138 138 ASP CA C 13 56.566 0.072 . 1 . . . . . 135 ASP CA . 52317 1 614 . 1 . 1 138 138 ASP CB C 13 38.899 0.080 . 1 . . . . . 135 ASP CB . 52317 1 615 . 1 . 1 138 138 ASP N N 15 121.439 0.121 . 1 . . . . . 135 ASP N . 52317 1 616 . 1 . 1 139 139 HIS H H 1 7.400 0.002 . 1 . . . . . 136 HIS H . 52317 1 617 . 1 . 1 139 139 HIS C C 13 179.137 0.003 . 1 . . . . . 136 HIS C . 52317 1 618 . 1 . 1 139 139 HIS CA C 13 59.895 0.067 . 1 . . . . . 136 HIS CA . 52317 1 619 . 1 . 1 139 139 HIS CB C 13 29.589 0.038 . 1 . . . . . 136 HIS CB . 52317 1 620 . 1 . 1 139 139 HIS N N 15 116.403 0.080 . 1 . . . . . 136 HIS N . 52317 1 621 . 1 . 1 140 140 LEU H H 1 7.274 0.003 . 1 . . . . . 137 LEU H . 52317 1 622 . 1 . 1 140 140 LEU C C 13 179.260 0.011 . 1 . . . . . 137 LEU C . 52317 1 623 . 1 . 1 140 140 LEU CA C 13 56.012 0.087 . 1 . . . . . 137 LEU CA . 52317 1 624 . 1 . 1 140 140 LEU CB C 13 42.397 0.053 . 1 . . . . . 137 LEU CB . 52317 1 625 . 1 . 1 140 140 LEU CG C 13 27.856 0.000 . 1 . . . . . 137 LEU CG . 52317 1 626 . 1 . 1 140 140 LEU CD1 C 13 25.657 0.000 . 1 . . . . . 137 LEU CD1 . 52317 1 627 . 1 . 1 140 140 LEU N N 15 111.362 0.158 . 1 . . . . . 137 LEU N . 52317 1 628 . 1 . 1 141 141 VAL H H 1 7.653 0.003 . 1 . . . . . 138 VAL H . 52317 1 629 . 1 . 1 141 141 VAL C C 13 174.815 0.004 . 1 . . . . . 138 VAL C . 52317 1 630 . 1 . 1 141 141 VAL CA C 13 60.382 0.019 . 1 . . . . . 138 VAL CA . 52317 1 631 . 1 . 1 141 141 VAL CB C 13 30.439 0.094 . 1 . . . . . 138 VAL CB . 52317 1 632 . 1 . 1 141 141 VAL N N 15 112.070 0.076 . 1 . . . . . 138 VAL N . 52317 1 633 . 1 . 1 142 142 GLY H H 1 8.019 0.004 . 1 . . . . . 139 GLY H . 52317 1 634 . 1 . 1 142 142 GLY C C 13 173.249 0.000 . 1 . . . . . 139 GLY C . 52317 1 635 . 1 . 1 142 142 GLY CA C 13 46.653 0.000 . 1 . . . . . 139 GLY CA . 52317 1 636 . 1 . 1 142 142 GLY N N 15 110.403 0.065 . 1 . . . . . 139 GLY N . 52317 1 637 . 1 . 1 147 147 ASP C C 13 177.398 0.017 . 1 . . . . . 144 ASP C . 52317 1 638 . 1 . 1 147 147 ASP CA C 13 56.259 0.069 . 1 . . . . . 144 ASP CA . 52317 1 639 . 1 . 1 147 147 ASP CB C 13 39.909 0.006 . 1 . . . . . 144 ASP CB . 52317 1 640 . 1 . 1 148 148 TYR H H 1 7.257 0.004 . 1 . . . . . 145 TYR H . 52317 1 641 . 1 . 1 148 148 TYR C C 13 175.748 0.015 . 1 . . . . . 145 TYR C . 52317 1 642 . 1 . 1 148 148 TYR CA C 13 59.725 0.073 . 1 . . . . . 145 TYR CA . 52317 1 643 . 1 . 1 148 148 TYR CB C 13 38.326 0.073 . 1 . . . . . 145 TYR CB . 52317 1 644 . 1 . 1 148 148 TYR N N 15 114.932 0.051 . 1 . . . . . 145 TYR N . 52317 1 645 . 1 . 1 149 149 LEU H H 1 7.383 0.001 . 1 . . . . . 146 LEU H . 52317 1 646 . 1 . 1 149 149 LEU C C 13 176.149 0.006 . 1 . . . . . 146 LEU C . 52317 1 647 . 1 . 1 149 149 LEU CA C 13 54.803 0.015 . 1 . . . . . 146 LEU CA . 52317 1 648 . 1 . 1 149 149 LEU CB C 13 41.901 0.073 . 1 . . . . . 146 LEU CB . 52317 1 649 . 1 . 1 149 149 LEU CG C 13 27.736 0.000 . 1 . . . . . 146 LEU CG . 52317 1 650 . 1 . 1 149 149 LEU CD1 C 13 25.316 0.000 . 2 . . . . . 146 LEU CD1 . 52317 1 651 . 1 . 1 149 149 LEU CD2 C 13 22.964 0.000 . 2 . . . . . 146 LEU CD2 . 52317 1 652 . 1 . 1 149 149 LEU N N 15 120.205 0.016 . 1 . . . . . 146 LEU N . 52317 1 653 . 1 . 1 150 150 SER H H 1 7.617 0.002 . 1 . . . . . 147 SER H . 52317 1 654 . 1 . 1 150 150 SER C C 13 178.452 0.000 . 1 . . . . . 147 SER C . 52317 1 655 . 1 . 1 150 150 SER CA C 13 60.049 0.000 . 1 . . . . . 147 SER CA . 52317 1 656 . 1 . 1 150 150 SER CB C 13 65.024 0.000 . 1 . . . . . 147 SER CB . 52317 1 657 . 1 . 1 150 150 SER N N 15 120.931 0.043 . 1 . . . . . 147 SER N . 52317 1 stop_ save_