data_7308 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7308 _Entry.Title ; Backbone assignment and RDCs of L11 in complex with RNA and thiostrepton ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-28 _Entry.Accession_date 2006-09-28 _Entry.Last_release_date 2006-09-28 _Entry.Original_release_date 2006-09-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Backbone 1H, 13C, and 15N chemical shift assignment and Residual Dipolar Coupling data of L11 from Thermotoga maritima in complex with its cognate RNA and thiostrepton ; _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 Henry Jonker . . . . 7308 2 Serge Ilin . . . . 7308 3 Steffen Grimm . . . . 7308 4 Jens Wohnert . . . . 7308 5 Harald Schwalbe . . . . 7308 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 7308 assigned_chemical_shifts 1 7308 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 354 7308 '15N chemical shifts' 127 7308 '1H chemical shifts' 127 7308 'residual dipolar couplings' 120 7308 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 . . 2008-07-17 2006-09-28 update BMRB 'complete entry citation' 7308 1 . . 2006-12-20 2006-09-28 original author 'original release' 7308 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4965 'Free L11 of Thermus thermophilus' 7308 BMRB 5513 'Free L11 of Thermotoga maritima' 7308 BMRB 7307 'L11-RNA complex' 7308 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 7308 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17169991 _Citation.Full_citation . _Citation.Title ; L11 domain rearrangement upon binding to RNA and thiostrepton studied by NMR spectroscopy. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue 2 _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 441 _Citation.Page_last 454 _Citation.Year 2007 _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 Henry Jonker . R. . . 7308 1 2 Serge Ilin . . . . 7308 1 3 Steffen Grimm . K. . . 7308 1 4 Jens Wohnert . . . . 7308 1 5 Harald Schwalbe . . . . 7308 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7308 _Assembly.ID 1 _Assembly.Name 'L11-RNA-thiostrepton complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 36011 _Assembly.Enzyme_commission_number . _Assembly.Details 'Complex between the ribosomal protein L11, its RNA binding domain and the thiostrepton antibiotic' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-RNA complex' 7308 1 'protein-RNA-ligand complex' 7308 1 stop_ 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 'L11 protein' 1 $L11 . . yes native no no . 'ribosomal protein' 'full 141 aa from Thermotoga maritima L11' 7308 1 2 'GAR RNA' 2 $RNA . . no native no no . 'part of the ribosomal RNA' '60 nt RNA construct based on 1050-1109 of Escherichia coli 23S rRNA (U1061A)' 7308 1 3 Thiostrepton 3 $Thiostrepton . . no native no no . antibiotic 'Streptomyces azureus thiostrepton' 7308 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 2 1 'Slow exchange' 7308 1 2 1 2 'Slow exchange' 7308 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L11 _Entity.Sf_category entity _Entity.Sf_framecode L11 _Entity.Entry_ID 7308 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ribosomal L11 protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details protein _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAKKVAAQIKLQLPAGKATP APPVGPALGQHGVNIMEFCK RFNAETADKAGMILPVVITV YEDKSFTFIIKTPPASFLLK KAAGIEKGSSEPKRKIVGKV TRKQIEEIAKTKMPDLNANS LEAAMKIIEGTAKSMGIEVV D ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '1-141, Thermotoga maritima' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 141 _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 15088 _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 'Ribosomal protein L11' . 7308 1 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 . MET . 7308 1 2 . ALA . 7308 1 3 . LYS . 7308 1 4 . LYS . 7308 1 5 . VAL . 7308 1 6 . ALA . 7308 1 7 . ALA . 7308 1 8 . GLN . 7308 1 9 . ILE . 7308 1 10 . LYS . 7308 1 11 . LEU . 7308 1 12 . GLN . 7308 1 13 . LEU . 7308 1 14 . PRO . 7308 1 15 . ALA . 7308 1 16 . GLY . 7308 1 17 . LYS . 7308 1 18 . ALA . 7308 1 19 . THR . 7308 1 20 . PRO . 7308 1 21 . ALA . 7308 1 22 . PRO . 7308 1 23 . PRO . 7308 1 24 . VAL . 7308 1 25 . GLY . 7308 1 26 . PRO . 7308 1 27 . ALA . 7308 1 28 . LEU . 7308 1 29 . GLY . 7308 1 30 . GLN . 7308 1 31 . HIS . 7308 1 32 . GLY . 7308 1 33 . VAL . 7308 1 34 . ASN . 7308 1 35 . ILE . 7308 1 36 . MET . 7308 1 37 . GLU . 7308 1 38 . PHE . 7308 1 39 . CYS . 7308 1 40 . LYS . 7308 1 41 . ARG . 7308 1 42 . PHE . 7308 1 43 . ASN . 7308 1 44 . ALA . 7308 1 45 . GLU . 7308 1 46 . THR . 7308 1 47 . ALA . 7308 1 48 . ASP . 7308 1 49 . LYS . 7308 1 50 . ALA . 7308 1 51 . GLY . 7308 1 52 . MET . 7308 1 53 . ILE . 7308 1 54 . LEU . 7308 1 55 . PRO . 7308 1 56 . VAL . 7308 1 57 . VAL . 7308 1 58 . ILE . 7308 1 59 . THR . 7308 1 60 . VAL . 7308 1 61 . TYR . 7308 1 62 . GLU . 7308 1 63 . ASP . 7308 1 64 . LYS . 7308 1 65 . SER . 7308 1 66 . PHE . 7308 1 67 . THR . 7308 1 68 . PHE . 7308 1 69 . ILE . 7308 1 70 . ILE . 7308 1 71 . LYS . 7308 1 72 . THR . 7308 1 73 . PRO . 7308 1 74 . PRO . 7308 1 75 . ALA . 7308 1 76 . SER . 7308 1 77 . PHE . 7308 1 78 . LEU . 7308 1 79 . LEU . 7308 1 80 . LYS . 7308 1 81 . LYS . 7308 1 82 . ALA . 7308 1 83 . ALA . 7308 1 84 . GLY . 7308 1 85 . ILE . 7308 1 86 . GLU . 7308 1 87 . LYS . 7308 1 88 . GLY . 7308 1 89 . SER . 7308 1 90 . SER . 7308 1 91 . GLU . 7308 1 92 . PRO . 7308 1 93 . LYS . 7308 1 94 . ARG . 7308 1 95 . LYS . 7308 1 96 . ILE . 7308 1 97 . VAL . 7308 1 98 . GLY . 7308 1 99 . LYS . 7308 1 100 . VAL . 7308 1 101 . THR . 7308 1 102 . ARG . 7308 1 103 . LYS . 7308 1 104 . GLN . 7308 1 105 . ILE . 7308 1 106 . GLU . 7308 1 107 . GLU . 7308 1 108 . ILE . 7308 1 109 . ALA . 7308 1 110 . LYS . 7308 1 111 . THR . 7308 1 112 . LYS . 7308 1 113 . MET . 7308 1 114 . PRO . 7308 1 115 . ASP . 7308 1 116 . LEU . 7308 1 117 . ASN . 7308 1 118 . ALA . 7308 1 119 . ASN . 7308 1 120 . SER . 7308 1 121 . LEU . 7308 1 122 . GLU . 7308 1 123 . ALA . 7308 1 124 . ALA . 7308 1 125 . MET . 7308 1 126 . LYS . 7308 1 127 . ILE . 7308 1 128 . ILE . 7308 1 129 . GLU . 7308 1 130 . GLY . 7308 1 131 . THR . 7308 1 132 . ALA . 7308 1 133 . LYS . 7308 1 134 . SER . 7308 1 135 . MET . 7308 1 136 . GLY . 7308 1 137 . ILE . 7308 1 138 . GLU . 7308 1 139 . VAL . 7308 1 140 . VAL . 7308 1 141 . ASP . 7308 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 7308 1 . ALA 2 2 7308 1 . LYS 3 3 7308 1 . LYS 4 4 7308 1 . VAL 5 5 7308 1 . ALA 6 6 7308 1 . ALA 7 7 7308 1 . GLN 8 8 7308 1 . ILE 9 9 7308 1 . LYS 10 10 7308 1 . LEU 11 11 7308 1 . GLN 12 12 7308 1 . LEU 13 13 7308 1 . PRO 14 14 7308 1 . ALA 15 15 7308 1 . GLY 16 16 7308 1 . LYS 17 17 7308 1 . ALA 18 18 7308 1 . THR 19 19 7308 1 . PRO 20 20 7308 1 . ALA 21 21 7308 1 . PRO 22 22 7308 1 . PRO 23 23 7308 1 . VAL 24 24 7308 1 . GLY 25 25 7308 1 . PRO 26 26 7308 1 . ALA 27 27 7308 1 . LEU 28 28 7308 1 . GLY 29 29 7308 1 . GLN 30 30 7308 1 . HIS 31 31 7308 1 . GLY 32 32 7308 1 . VAL 33 33 7308 1 . ASN 34 34 7308 1 . ILE 35 35 7308 1 . MET 36 36 7308 1 . GLU 37 37 7308 1 . PHE 38 38 7308 1 . CYS 39 39 7308 1 . LYS 40 40 7308 1 . ARG 41 41 7308 1 . PHE 42 42 7308 1 . ASN 43 43 7308 1 . ALA 44 44 7308 1 . GLU 45 45 7308 1 . THR 46 46 7308 1 . ALA 47 47 7308 1 . ASP 48 48 7308 1 . LYS 49 49 7308 1 . ALA 50 50 7308 1 . GLY 51 51 7308 1 . MET 52 52 7308 1 . ILE 53 53 7308 1 . LEU 54 54 7308 1 . PRO 55 55 7308 1 . VAL 56 56 7308 1 . VAL 57 57 7308 1 . ILE 58 58 7308 1 . THR 59 59 7308 1 . VAL 60 60 7308 1 . TYR 61 61 7308 1 . GLU 62 62 7308 1 . ASP 63 63 7308 1 . LYS 64 64 7308 1 . SER 65 65 7308 1 . PHE 66 66 7308 1 . THR 67 67 7308 1 . PHE 68 68 7308 1 . ILE 69 69 7308 1 . ILE 70 70 7308 1 . LYS 71 71 7308 1 . THR 72 72 7308 1 . PRO 73 73 7308 1 . PRO 74 74 7308 1 . ALA 75 75 7308 1 . SER 76 76 7308 1 . PHE 77 77 7308 1 . LEU 78 78 7308 1 . LEU 79 79 7308 1 . LYS 80 80 7308 1 . LYS 81 81 7308 1 . ALA 82 82 7308 1 . ALA 83 83 7308 1 . GLY 84 84 7308 1 . ILE 85 85 7308 1 . GLU 86 86 7308 1 . LYS 87 87 7308 1 . GLY 88 88 7308 1 . SER 89 89 7308 1 . SER 90 90 7308 1 . GLU 91 91 7308 1 . PRO 92 92 7308 1 . LYS 93 93 7308 1 . ARG 94 94 7308 1 . LYS 95 95 7308 1 . ILE 96 96 7308 1 . VAL 97 97 7308 1 . GLY 98 98 7308 1 . LYS 99 99 7308 1 . VAL 100 100 7308 1 . THR 101 101 7308 1 . ARG 102 102 7308 1 . LYS 103 103 7308 1 . GLN 104 104 7308 1 . ILE 105 105 7308 1 . GLU 106 106 7308 1 . GLU 107 107 7308 1 . ILE 108 108 7308 1 . ALA 109 109 7308 1 . LYS 110 110 7308 1 . THR 111 111 7308 1 . LYS 112 112 7308 1 . MET 113 113 7308 1 . PRO 114 114 7308 1 . ASP 115 115 7308 1 . LEU 116 116 7308 1 . ASN 117 117 7308 1 . ALA 118 118 7308 1 . ASN 119 119 7308 1 . SER 120 120 7308 1 . LEU 121 121 7308 1 . GLU 122 122 7308 1 . ALA 123 123 7308 1 . ALA 124 124 7308 1 . MET 125 125 7308 1 . LYS 126 126 7308 1 . ILE 127 127 7308 1 . ILE 128 128 7308 1 . GLU 129 129 7308 1 . GLY 130 130 7308 1 . THR 131 131 7308 1 . ALA 132 132 7308 1 . LYS 133 133 7308 1 . SER 134 134 7308 1 . MET 135 135 7308 1 . GLY 136 136 7308 1 . ILE 137 137 7308 1 . GLU 138 138 7308 1 . VAL 139 139 7308 1 . VAL 140 140 7308 1 . ASP 141 141 7308 1 stop_ save_ save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 7308 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name '23S GAR RNA' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details rna _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGCAGGAUGUAGGCUUAGA AGCAGCCAUCAUUUAAAGAA AGCGUAAUAGCUCACUGCCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '1050-1109, based on Escherichia coli 23S rRNA (U1061A)' _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19258 _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 'L11 binding domain of 23S ribosomal RNA' . 7308 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 . G . 7308 2 2 . G . 7308 2 3 . G . 7308 2 4 . C . 7308 2 5 . A . 7308 2 6 . G . 7308 2 7 . G . 7308 2 8 . A . 7308 2 9 . U . 7308 2 10 . G . 7308 2 11 . U . 7308 2 12 . A . 7308 2 13 . G . 7308 2 14 . G . 7308 2 15 . C . 7308 2 16 . U . 7308 2 17 . U . 7308 2 18 . A . 7308 2 19 . G . 7308 2 20 . A . 7308 2 21 . A . 7308 2 22 . G . 7308 2 23 . C . 7308 2 24 . A . 7308 2 25 . G . 7308 2 26 . C . 7308 2 27 . C . 7308 2 28 . A . 7308 2 29 . U . 7308 2 30 . C . 7308 2 31 . A . 7308 2 32 . U . 7308 2 33 . U . 7308 2 34 . U . 7308 2 35 . A . 7308 2 36 . A . 7308 2 37 . A . 7308 2 38 . G . 7308 2 39 . A . 7308 2 40 . A . 7308 2 41 . A . 7308 2 42 . G . 7308 2 43 . C . 7308 2 44 . G . 7308 2 45 . U . 7308 2 46 . A . 7308 2 47 . A . 7308 2 48 . U . 7308 2 49 . A . 7308 2 50 . G . 7308 2 51 . C . 7308 2 52 . U . 7308 2 53 . C . 7308 2 54 . A . 7308 2 55 . C . 7308 2 56 . U . 7308 2 57 . G . 7308 2 58 . C . 7308 2 59 . C . 7308 2 60 . C . 7308 2 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 . G 1 1 7308 2 . G 2 2 7308 2 . G 3 3 7308 2 . C 4 4 7308 2 . A 5 5 7308 2 . G 6 6 7308 2 . G 7 7 7308 2 . A 8 8 7308 2 . U 9 9 7308 2 . G 10 10 7308 2 . U 11 11 7308 2 . A 12 12 7308 2 . G 13 13 7308 2 . G 14 14 7308 2 . C 15 15 7308 2 . U 16 16 7308 2 . U 17 17 7308 2 . A 18 18 7308 2 . G 19 19 7308 2 . A 20 20 7308 2 . A 21 21 7308 2 . G 22 22 7308 2 . C 23 23 7308 2 . A 24 24 7308 2 . G 25 25 7308 2 . C 26 26 7308 2 . C 27 27 7308 2 . A 28 28 7308 2 . U 29 29 7308 2 . C 30 30 7308 2 . A 31 31 7308 2 . U 32 32 7308 2 . U 33 33 7308 2 . U 34 34 7308 2 . A 35 35 7308 2 . A 36 36 7308 2 . A 37 37 7308 2 . G 38 38 7308 2 . A 39 39 7308 2 . A 40 40 7308 2 . A 41 41 7308 2 . G 42 42 7308 2 . C 43 43 7308 2 . G 44 44 7308 2 . U 45 45 7308 2 . A 46 46 7308 2 . A 47 47 7308 2 . U 48 48 7308 2 . A 49 49 7308 2 . G 50 50 7308 2 . C 51 51 7308 2 . U 52 52 7308 2 . C 53 53 7308 2 . A 54 54 7308 2 . C 55 55 7308 2 . U 56 56 7308 2 . G 57 57 7308 2 . C 58 58 7308 2 . C 59 59 7308 2 . C 60 60 7308 2 stop_ save_ save_Thiostrepton _Entity.Sf_category entity _Entity.Sf_framecode Thiostrepton _Entity.Entry_ID 7308 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'Thiostrepton antibiotic' _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 ; XTXXXXXIAXAXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1665 _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 Thiostrepton . 7308 3 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 . TZO . 7308 3 2 . THR . 7308 3 3 . TZB . 7308 3 4 . TSI . 7308 3 5 . TZO . 7308 3 6 . XAA . 7308 3 7 . QUA . 7308 3 8 . ILE . 7308 3 9 . ALA . 7308 3 10 . DHA . 7308 3 11 . ALA . 7308 3 12 . XBB . 7308 3 13 . TZO . 7308 3 14 . DHA . 7308 3 15 . PYT . 7308 3 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 . TZO 1 1 7308 3 . THR 2 2 7308 3 . TZB 3 3 7308 3 . TSI 4 4 7308 3 . TZO 5 5 7308 3 . XAA 6 6 7308 3 . QUA 7 7 7308 3 . ILE 8 8 7308 3 . ALA 9 9 7308 3 . DHA 10 10 7308 3 . ALA 11 11 7308 3 . XBB 12 12 7308 3 . TZO 13 13 7308 3 . DHA 14 14 7308 3 . PYT 15 15 7308 3 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 7308 _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 $L11 . 2336 organism no . 'Thermotoga maritima' . . Bacteria . Thermotoga maritima . . . . . . . . . . . . . 7308 1 2 2 $RNA . 562 organism no . 'Escherichia coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 7308 1 3 3 $Thiostrepton . 146537 organism no . 'Streptomyces azureus' . . Bacteria . Streptomyces azureus . . . . . . . . . . . . . 7308 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 7308 _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 $L11 . 'recombinant technology' . E.Coli 'over-expression in E.coli strain BL21(DE3)' . . . . . . . . . . . . . 7308 1 2 2 $RNA . 'in vitro transcription' . . 'DNA plasmid amplified in E.coli strain DH5a' . . . . . . . . . . . . . 7308 1 3 3 $Thiostrepton . 'obtained from a vendor' . . . . . . . . . . . . . . . . 7308 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TZO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TZO _Chem_comp.Entry_ID 7308 _Chem_comp.ID TZO _Chem_comp.Provenance . _Chem_comp.Name '1,3-THIAZOLE-4-CARBOXYLIC ACID' _Chem_comp.Type 'l-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TZO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-09-28 _Chem_comp.Release_status OBS _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code TZO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 yes _Chem_comp.Formula 'C4 H3 N O2 S' _Chem_comp.Formula_weight 129.137 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:03:21 2011 ; _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 HMVYYTRDXNKRBQ-UHFFFAOYSA-N InChIKey InChI 1.03 7308 TZO InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7) InChI InChI 1.03 7308 TZO O=C(O)c1ncsc1 SMILES ACDLabs 12.01 7308 TZO OC(=O)c1cscn1 SMILES CACTVS 3.370 7308 TZO OC(=O)c1cscn1 SMILES_CANONICAL CACTVS 3.370 7308 TZO c1c(ncs1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.2 7308 TZO c1c(ncs1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 7308 TZO 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 '1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 7308 TZO '1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 7308 TZO 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 C2 . C2 . . C . . N 0 . . . . yes no . . . . 6.836 . 13.094 . 0.622 . 1.625 -1.178 -0.000 1 . 7308 TZO N1 . N1 . . N . . N 0 . . . . yes no . . . . 6.205 . 14.155 . 0.198 . 0.339 -1.211 -0.000 2 . 7308 TZO S3 . S3 . . S . . N 0 . . . . yes no . . . . 5.775 . 11.701 . 0.688 . 2.183 0.436 0.000 3 . 7308 TZO C5 . C5 . . C . . N 0 . . . . yes no . . . . 4.901 . 13.936 . -0.109 . -0.273 -0.024 -0.000 4 . 7308 TZO C4 . C4 . . C . . N 0 . . . . yes no . . . . 4.484 . 12.601 . 0.180 . 0.579 1.027 0.000 5 . 7308 TZO C6 . C6 . . C . . N 0 . . . . no no . . . . 4.061 . 14.990 . -0.577 . -1.736 0.127 0.000 6 . 7308 TZO O7 . O7 . . O . . N 0 . . . . no no . . . . 2.783 . 14.877 . -0.613 . -2.233 1.237 -0.000 7 . 7308 TZO O61 . O61 . . O . . N 0 . . . . no yes . . . . 4.653 . 16.079 . -1.038 . -2.526 -0.965 0.000 8 . 7308 TZO HC21 . HC21 . . H . . N 0 . . . . no no . . . . 7.880 . 13.077 . 0.897 . 2.263 -2.049 0.004 9 . 7308 TZO HC41 . HC41 . . H . . N 0 . . . . no no . . . . 3.473 . 12.233 . 0.081 . 0.293 2.069 0.001 10 . 7308 TZO HO' . HO' . . H . . N 0 . . . . no no . . . . 3.996 . 16.684 . -1.362 . -3.482 -0.816 0.000 11 . 7308 TZO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C2 N1 yes N 1 . 7308 TZO 2 . SING C2 S3 yes N 2 . 7308 TZO 3 . SING C2 HC21 no N 3 . 7308 TZO 4 . SING N1 C5 yes N 4 . 7308 TZO 5 . SING S3 C4 yes N 5 . 7308 TZO 6 . DOUB C5 C4 yes N 6 . 7308 TZO 7 . SING C5 C6 no N 7 . 7308 TZO 8 . SING C4 HC41 no N 8 . 7308 TZO 9 . DOUB C6 O7 no N 9 . 7308 TZO 10 . SING C6 O61 no N 10 . 7308 TZO 11 . SING O61 HO' no N 11 . 7308 TZO stop_ save_ save_chem_comp_TZB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TZB _Chem_comp.Entry_ID 7308 _Chem_comp.ID TZB _Chem_comp.Provenance . _Chem_comp.Name '(4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID' _Chem_comp.Type 'l-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TZB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code TZB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H10 N2 O2 S' _Chem_comp.Formula_weight 186.231 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:10:11 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C(C1=NC(CS1)C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 7308 TZB CC=C(N)C1=N[CH](CS1)C(O)=O SMILES CACTVS 3.341 7308 TZB C\C=C(/N)C1=N[C@H](CS1)C(O)=O SMILES_CANONICAL CACTVS 3.341 7308 TZB C\C=C(\C1=N[C@H](CS1)C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 TZB FDEYZMSECWCRCN-DWFCDSDJSA-N InChIKey InChI 1.03 7308 TZB InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1 InChI InChI 1.03 7308 TZB O=C(O)C1N=C(SC1)C(\N)=C\C SMILES ACDLabs 10.04 7308 TZB 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 '(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 7308 TZB '(4S)-2-[(Z)-1-aminoprop-1-enyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 TZB 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 C31 . C31 . . C . . N 0 . . . . no no . . . . 5.190 . 19.455 . -5.236 . 0.313 0.295 3.068 1 . 7308 TZB C41 . C41 . . C . . N 0 . . . . no no . . . . 5.119 . 17.992 . -5.699 . -0.244 0.398 4.464 2 . 7308 TZB C21 . C21 . . C . . N 0 . . . . no no . . . . 4.786 . 19.889 . -4.050 . -0.459 -0.139 2.072 3 . 7308 TZB N . N . . N . . N 0 . . . . no no . . . . 4.148 . 19.046 . -3.025 . -1.786 -0.500 2.323 4 . 7308 TZB C2 . C2 . . C . . N 0 . . . . no no . . . . 4.884 . 21.281 . -3.727 . 0.087 -0.240 0.702 5 . 7308 TZB S6 . S6 . . S . . N 0 . . . . no no . . . . 5.325 . 22.401 . -4.997 . 1.737 0.172 0.173 6 . 7308 TZB C4 . C4 . . C . . N 0 . . . . no no . . . . 5.446 . 23.716 . -3.764 . 1.578 -0.234 -1.607 7 . 7308 TZB C5 . C5 . . C . . S 0 . . . . no no . . . . 4.548 . 23.238 . -2.615 . 0.105 -0.699 -1.651 8 . 7308 TZB O7 . O7 . . O . . N 0 . . . . no no . . . . 5.100 . 25.079 . -1.296 . -1.253 1.146 -2.197 9 . 7308 TZB C6 . C6 . . C . . N 0 . . . . no no . . . . 4.945 . 23.889 . -1.309 . -0.651 0.184 -2.610 10 . 7308 TZB N1 . N1 . . N . . N 0 . . . . no no . . . . 4.551 . 21.770 . -2.577 . -0.537 -0.643 -0.359 11 . 7308 TZB O71 . O71 . . O . . N 0 . . . . no yes . . . . 4.955 . 23.127 . -0.222 . -0.655 -0.097 -3.922 12 . 7308 TZB HC3 . HC3 . . H . . N 0 . . . . no no . . . . 5.579 . 20.299 . -5.829 . 1.338 0.573 2.874 13 . 7308 TZB HC1 . HC1 . . H . . N 0 . . . . no no . . . . 5.458 . 17.627 . -6.696 . 0.528 0.769 5.138 14 . 7308 TZB HC2 . HC2 . . H . . N 0 . . . . no no . . . . 5.653 . 17.383 . -4.932 . -1.090 1.085 4.468 15 . 7308 TZB HC3A . HC3A . . H . . N 0 . . . . no no . . . . 4.059 . 17.665 . -5.578 . -0.574 -0.585 4.798 16 . 7308 TZB HN1 . HN1 . . H . . N 0 . . . . no no . . . . 3.837 . 19.379 . -2.112 . -2.348 -0.816 1.598 17 . 7308 TZB HN2 . HN2 . . H . . N 0 . . . . no no . . . . 4.776 . 18.260 . -2.854 . -2.145 -0.433 3.222 18 . 7308 TZB HC41 . HC41 . . H . . N 0 . . . . no no . . . . 6.489 . 23.960 . -3.457 . 2.255 -1.039 -1.894 19 . 7308 TZB HC42 . HC42 . . H . . N 0 . . . . no no . . . . 5.192 . 24.730 . -4.151 . 1.733 0.648 -2.227 20 . 7308 TZB HC5 . HC5 . . H . . N 0 . . . . no no . . . . 3.494 . 23.557 . -2.789 . 0.070 -1.725 -2.018 21 . 7308 TZB HO' . HO' . . H . . N 0 . . . . no no . . . . 5.204 . 23.535 . 0.598 . -1.141 0.468 -4.537 22 . 7308 TZB 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 C31 C41 no N 1 . 7308 TZB 2 . DOUB C31 C21 no Z 2 . 7308 TZB 3 . SING C31 HC3 no N 3 . 7308 TZB 4 . SING C41 HC1 no N 4 . 7308 TZB 5 . SING C41 HC2 no N 5 . 7308 TZB 6 . SING C41 HC3A no N 6 . 7308 TZB 7 . SING C21 N no N 7 . 7308 TZB 8 . SING C21 C2 no N 8 . 7308 TZB 9 . SING N HN1 no N 9 . 7308 TZB 10 . SING N HN2 no N 10 . 7308 TZB 11 . SING C2 S6 no N 11 . 7308 TZB 12 . DOUB C2 N1 no N 12 . 7308 TZB 13 . SING S6 C4 no N 13 . 7308 TZB 14 . SING C4 C5 no N 14 . 7308 TZB 15 . SING C4 HC41 no N 15 . 7308 TZB 16 . SING C4 HC42 no N 16 . 7308 TZB 17 . SING C5 C6 no N 17 . 7308 TZB 18 . SING C5 N1 no N 18 . 7308 TZB 19 . SING C5 HC5 no N 19 . 7308 TZB 20 . DOUB O7 C6 no N 20 . 7308 TZB 21 . SING C6 O71 no N 21 . 7308 TZB 22 . SING O71 HO' no N 22 . 7308 TZB stop_ save_ save_chem_comp_TSI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TSI _Chem_comp.Entry_ID 7308 _Chem_comp.ID TSI _Chem_comp.Provenance . _Chem_comp.Name (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TSI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TSI _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C5 H13 N O2' _Chem_comp.Formula_weight 119.162 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:12:06 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C)(CN)O)O SMILES 'OpenEye OEToolkits' 1.5.0 7308 TSI CNLUNMTZBAHKFI-UHNVWZDZSA-N InChIKey InChI 1.03 7308 TSI C[C@@H](O)[C@@](C)(O)CN SMILES_CANONICAL CACTVS 3.341 7308 TSI C[C@H]([C@](C)(CN)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 TSI C[CH](O)[C](C)(O)CN SMILES CACTVS 3.341 7308 TSI InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1 InChI InChI 1.03 7308 TSI OC(C)C(O)(C)CN SMILES ACDLabs 10.04 7308 TSI 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 (2S,3R)-1-amino-2-methyl-butane-2,3-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 TSI (2S,3R)-1-amino-2-methylbutane-2,3-diol 'SYSTEMATIC NAME' ACDLabs 10.04 7308 TSI 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 C2 . C2 . . C . . N 0 . . . . no no . . . . 5.327 . 23.688 . 1.090 . 0.697 0.528 -1.289 1 . 7308 TSI N1 . N1 . . N . . N 0 . . . . no no . . . . 4.955 . 23.127 . -0.222 . 0.272 0.020 -2.600 2 . 7308 TSI C3 . C3 . . C . . S 0 . . . . no no . . . . 4.269 . 23.337 . 2.173 . -0.243 -0.003 -0.207 3 . 7308 TSI C5 . C5 . . C . . N 0 . . . . no no . . . . 4.766 . 23.744 . 3.523 . -0.200 -1.533 -0.200 4 . 7308 TSI O4 . O4 . . O . . N 0 . . . . no no . . . . 3.991 . 21.946 . 2.127 . -1.576 0.434 -0.478 5 . 7308 TSI C6 . C6 . . C . . R 0 . . . . no no . . . . 2.931 . 24.042 . 1.809 . 0.199 0.525 1.158 6 . 7308 TSI C8 . C8 . . C . . N 0 . . . . no no . . . . 1.767 . 23.757 . 2.766 . -0.742 -0.006 2.241 7 . 7308 TSI O7 . O7 . . O . . N 0 . . . . no no . . . . 3.225 . 25.458 . 1.751 . 1.532 0.087 1.429 8 . 7308 TSI HC1 . HC1 . . H . . N 0 . . . . no no . . . . 5.346 . 24.783 . 0.989 . 1.714 0.193 -1.082 9 . 7308 TSI HC2 . HC2 . . H . . N 0 . . . . no no . . . . 6.349 . 23.367 . 1.397 . 0.667 1.617 -1.294 10 . 7308 TSI HN11 . HN11 . . H . . N 0 . . . . no no . . . . 5.649 . 23.357 . -0.932 . 0.918 0.394 -3.279 11 . 7308 TSI HN12 . HN12 . . H . . N 0 . . . . no no . . . . 4.019 . 23.420 . -0.503 . 0.415 -0.978 -2.585 12 . 7308 TSI HC1A . HC1A . . H . . N 0 . . . . no no . . . . 4.007 . 23.492 . 4.300 . 0.816 -1.867 0.006 13 . 7308 TSI HC2A . HC2A . . H . . N 0 . . . . no no . . . . 5.762 . 23.300 . 3.752 . -0.871 -1.911 0.571 14 . 7308 TSI HC3 . HC3 . . H . . N 0 . . . . no no . . . . 5.055 . 24.820 . 3.554 . -0.516 -1.909 -1.173 15 . 7308 TSI HO4 . HO4 . . H . . N 0 . . . . no no . . . . 3.344 . 21.731 . 2.789 . -1.559 1.401 -0.473 16 . 7308 TSI HC6 . HC6 . . H . . N 0 . . . . no no . . . . 2.568 . 23.638 . 0.835 . 0.168 1.614 1.153 17 . 7308 TSI H81 . H81 . . H . . N 0 . . . . no no . . . . 0.807 . 24.262 . 2.505 . -0.427 0.370 3.214 18 . 7308 TSI H82 . H82 . . H . . N 0 . . . . no no . . . . 1.608 . 22.657 . 2.863 . -1.759 0.327 2.034 19 . 7308 TSI H83 . H83 . . H . . N 0 . . . . no no . . . . 2.060 . 24.004 . 3.813 . -0.712 -1.095 2.246 20 . 7308 TSI HO7 . HO7 . . H . . N 0 . . . . no no . . . . 2.407 . 25.888 . 1.528 . 1.515 -0.879 1.425 21 . 7308 TSI 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 C2 N1 no N 1 . 7308 TSI 2 . SING C2 C3 no N 2 . 7308 TSI 3 . SING C2 HC1 no N 3 . 7308 TSI 4 . SING C2 HC2 no N 4 . 7308 TSI 5 . SING N1 HN11 no N 5 . 7308 TSI 6 . SING N1 HN12 no N 6 . 7308 TSI 7 . SING C3 C5 no N 7 . 7308 TSI 8 . SING C3 O4 no N 8 . 7308 TSI 9 . SING C3 C6 no N 9 . 7308 TSI 10 . SING C5 HC1A no N 10 . 7308 TSI 11 . SING C5 HC2A no N 11 . 7308 TSI 12 . SING C5 HC3 no N 12 . 7308 TSI 13 . SING O4 HO4 no N 13 . 7308 TSI 14 . SING C6 C8 no N 14 . 7308 TSI 15 . SING C6 O7 no N 15 . 7308 TSI 16 . SING C6 HC6 no N 16 . 7308 TSI 17 . SING C8 H81 no N 17 . 7308 TSI 18 . SING C8 H82 no N 18 . 7308 TSI 19 . SING C8 H83 no N 19 . 7308 TSI 20 . SING O7 HO7 no N 20 . 7308 TSI stop_ save_ save_chem_comp_XAA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XAA _Chem_comp.Entry_ID 7308 _Chem_comp.ID XAA _Chem_comp.Provenance . _Chem_comp.Name (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code XAA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code XAA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 yes _Chem_comp.Formula 'C6 H10 N2 O S' _Chem_comp.Formula_weight 158.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:13:15 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(c1nccs1)N)O SMILES 'OpenEye OEToolkits' 1.5.0 7308 XAA C[C@@H](O)[C@H](N)c1sccn1 SMILES_CANONICAL CACTVS 3.341 7308 XAA C[C@H]([C@@H](c1nccs1)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 XAA C[CH](O)[CH](N)c1sccn1 SMILES CACTVS 3.341 7308 XAA InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1 InChI InChI 1.03 7308 XAA OC(C(N)c1nccs1)C SMILES ACDLabs 10.04 7308 XAA QWDNYLFSFTUIKH-UHNVWZDZSA-N InChIKey InChI 1.03 7308 XAA 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 (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol 'SYSTEMATIC NAME' ACDLabs 10.04 7308 XAA (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 XAA 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 C5 . C5 . . C . . N 0 . . . . yes no . . . . 8.854 . 15.432 . 0.475 . 1.304 -0.195 -2.148 1 . 7308 XAA N1 . N1 . . N . . N 0 . . . . yes no . . . . 8.786 . 16.014 . 1.733 . 1.015 -0.337 -0.871 2 . 7308 XAA C4 . C4 . . C . . N 0 . . . . yes no . . . . 8.661 . 16.299 . -0.544 . 0.315 0.189 -2.995 3 . 7308 XAA C2 . C2 . . C . . N 0 . . . . yes no . . . . 8.534 . 17.277 . 1.631 . -0.198 -0.127 -0.416 4 . 7308 XAA S3 . S3 . . S . . N 0 . . . . yes no . . . . 8.342 . 17.870 . 0.040 . -1.055 0.326 -1.857 5 . 7308 XAA C6 . C6 . . C . . S 0 . . . . no no . . . . 8.438 . 18.213 . 2.841 . -0.713 -0.243 0.994 6 . 7308 XAA N7 . N7 . . N . . N 0 . . . . no no . . . . 8.010 . 19.538 . 2.476 . -0.529 -1.620 1.471 7 . 7308 XAA C8 . C8 . . C . . R 0 . . . . no no . . . . 7.569 . 17.611 . 3.936 . 0.058 0.717 1.900 8 . 7308 XAA C9 . C9 . . C . . N 0 . . . . no no . . . . 7.663 . 18.414 . 5.254 . -0.464 0.599 3.333 9 . 7308 XAA O10 . O10 . . O . . N 0 . . . . no no . . . . 6.149 . 17.695 . 3.521 . 1.448 0.385 1.871 10 . 7308 XAA HC5 . HC5 . . H . . N 0 . . . . no no . . . . 9.047 . 14.360 . 0.298 . 2.305 -0.375 -2.512 11 . 7308 XAA HC4 . HC4 . . H . . N 0 . . . . no no . . . . 8.740 . 15.856 . -1.551 . 0.348 0.363 -4.060 12 . 7308 XAA HC6 . HC6 . . H . . N 0 . . . . no no . . . . 9.467 . 18.322 . 3.254 . -1.773 0.009 1.016 13 . 7308 XAA HN71 . HN71 . . H . . N 0 . . . . no no . . . . 7.946 . 20.160 . 3.281 . 0.461 -1.810 1.433 14 . 7308 XAA HN72 . HN72 . . H . . N 0 . . . . no no . . . . 7.130 . 19.511 . 1.960 . -0.789 -1.627 2.445 15 . 7308 XAA HC8 . HC8 . . H . . N 0 . . . . no no . . . . 7.920 . 16.564 . 4.094 . -0.078 1.739 1.546 16 . 7308 XAA HC1 . HC1 . . H . . N 0 . . . . no no . . . . 7.026 . 17.973 . 6.056 . 0.085 1.284 3.978 17 . 7308 XAA HC2 . HC2 . . H . . N 0 . . . . no no . . . . 8.721 . 18.520 . 5.589 . -1.524 0.852 3.354 18 . 7308 XAA HC3 . HC3 . . H . . N 0 . . . . no no . . . . 7.421 . 19.490 . 5.090 . -0.327 -0.422 3.686 19 . 7308 XAA H10 . H10 . . H . . N 0 . . . . no no . . . . 5.606 . 17.319 . 4.204 . 1.525 -0.523 2.191 20 . 7308 XAA 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 C5 N1 yes N 1 . 7308 XAA 2 . DOUB C5 C4 yes N 2 . 7308 XAA 3 . SING C5 HC5 no N 3 . 7308 XAA 4 . DOUB N1 C2 yes N 4 . 7308 XAA 5 . SING C4 S3 yes N 5 . 7308 XAA 6 . SING C4 HC4 no N 6 . 7308 XAA 7 . SING C2 S3 yes N 7 . 7308 XAA 8 . SING C2 C6 no N 8 . 7308 XAA 9 . SING C6 N7 no N 9 . 7308 XAA 10 . SING C6 C8 no N 10 . 7308 XAA 11 . SING C6 HC6 no N 11 . 7308 XAA 12 . SING N7 HN71 no N 12 . 7308 XAA 13 . SING N7 HN72 no N 13 . 7308 XAA 14 . SING C8 C9 no N 14 . 7308 XAA 15 . SING C8 O10 no N 15 . 7308 XAA 16 . SING C8 HC8 no N 16 . 7308 XAA 17 . SING C9 HC1 no N 17 . 7308 XAA 18 . SING C9 HC2 no N 18 . 7308 XAA 19 . SING C9 HC3 no N 19 . 7308 XAA 20 . SING O10 H10 no N 20 . 7308 XAA stop_ save_ save_chem_comp_QUA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QUA _Chem_comp.Entry_ID 7308 _Chem_comp.ID QUA _Chem_comp.Provenance . _Chem_comp.Name '8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code QUA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QUA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 yes _Chem_comp.Formula 'C12 H13 N O4' _Chem_comp.Formula_weight 235.236 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:14:24 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(c1cc(nc2c1C=CCC2O)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 7308 QUA C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 QUA C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 7308 QUA C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O SMILES CACTVS 3.341 7308 QUA FCGZNXGKWUHBKD-WKEGUHRASA-N InChIKey InChI 1.03 7308 QUA InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1 InChI InChI 1.03 7308 QUA O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O SMILES ACDLabs 10.04 7308 QUA 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 '(8S)-8-hydroxy-4-(1-hydroxyethyl)-7,8-dihydroquinoline-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 QUA '(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 7308 QUA 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 O12 . O12 . . O . . N 0 . . . . no no . . . . 5.986 . 15.455 . 3.268 . 4.897 -0.555 -0.355 1 . 7308 QUA C11 . C11 . . C . . N 0 . . . . no no . . . . 5.489 . 16.562 . 3.304 . 4.411 0.079 -1.300 2 . 7308 QUA C2 . C2 . . C . . N 0 . . . . yes no . . . . 4.026 . 16.812 . 3.116 . 3.002 0.394 -1.468 3 . 7308 QUA N1 . N1 . . N . . N 0 . . . . yes no . . . . 3.556 . 18.058 . 3.277 . 2.690 1.104 -2.574 4 . 7308 QUA C3 . C3 . . C . . N 0 . . . . yes no . . . . 3.231 . 15.694 . 2.762 . 2.077 -0.022 -0.526 5 . 7308 QUA C9 . C9 . . C . . N 0 . . . . yes no . . . . 2.214 . 18.239 . 3.063 . 1.386 1.428 -2.748 6 . 7308 QUA C4 . C4 . . C . . N 0 . . . . yes no . . . . 1.913 . 15.885 . 2.561 . 0.744 0.316 -0.727 7 . 7308 QUA C8 . C8 . . C . . S 0 . . . . no no . . . . 1.776 . 19.658 . 3.083 . 1.024 2.160 -4.017 8 . 7308 QUA C10 . C10 . . C . . N 0 . . . . yes no . . . . 1.347 . 17.197 . 2.689 . 0.379 1.058 -1.851 9 . 7308 QUA O16 . O16 . . O . . N 0 . . . . no no . . . . 1.918 . 20.224 . 1.792 . 0.853 1.213 -5.074 10 . 7308 QUA C7 . C7 . . C . . N 0 . . . . no no . . . . 0.246 . 19.806 . 3.460 . -0.261 2.992 -3.897 11 . 7308 QUA C13 . C13 . . C . . S 0 . . . . no no . . . . 1.008 . 14.660 . 2.217 . -0.254 -0.148 0.286 12 . 7308 QUA O15 . O15 . . O . . N 0 . . . . no no . . . . 1.706 . 13.660 . 1.672 . -0.789 -1.407 -0.133 13 . 7308 QUA C5 . C5 . . C . . N 0 . . . . no no . . . . -0.050 . 17.569 . 2.444 . -1.014 1.436 -2.094 14 . 7308 QUA C14 . C14 . . C . . N 0 . . . . no no . . . . 0.236 . 14.225 . 3.454 . 0.350 -0.321 1.679 15 . 7308 QUA C6 . C6 . . C . . N 0 . . . . no no . . . . -0.559 . 18.707 . 2.781 . -1.309 2.341 -3.037 16 . 7308 QUA O1' . O1' . . O . . N 0 . . . . no yes . . . . . . . . . . 5.178 0.561 -2.316 17 . 7308 QUA HC3 . HC3 . . H . . N 0 . . . . no no . . . . 3.637 . 14.675 . 2.643 . 2.382 -0.594 0.342 18 . 7308 QUA HC8 . HC8 . . H . . N 0 . . . . no no . . . . 2.409 . 20.170 . 3.844 . 1.849 2.818 -4.312 19 . 7308 QUA H16 . H16 . . H . . N 0 . . . . no no . . . . 1.637 . 21.131 . 1.804 . -0.094 1.010 -5.111 20 . 7308 QUA HC71 . HC71 . . H . . N 0 . . . . no no . . . . 0.085 . 19.823 . 4.563 . -0.681 3.172 -4.893 21 . 7308 QUA HC72 . HC72 . . H . . N 0 . . . . no no . . . . -0.148 . 20.821 . 3.223 . -0.032 3.969 -3.453 22 . 7308 QUA H13 . H13 . . H . . N 0 . . . . no no . . . . 0.269 . 14.970 . 1.441 . -1.106 0.546 0.366 23 . 7308 QUA H15 . H15 . . H . . N 0 . . . . no no . . . . 1.155 . 12.914 . 1.462 . -0.054 -1.895 -0.530 24 . 7308 QUA HC5 . HC5 . . H . . N 0 . . . . no no . . . . -0.798 . 16.923 . 1.953 . -1.790 1.000 -1.476 25 . 7308 QUA H141 . H141 . . H . . N 0 . . . . no no . . . . -0.410 . 13.350 . 3.208 . 0.780 0.617 2.043 26 . 7308 QUA H142 . H142 . . H . . N 0 . . . . no no . . . . 0.910 . 14.018 . 4.317 . 1.136 -1.085 1.682 27 . 7308 QUA H143 . H143 . . H . . N 0 . . . . no no . . . . -0.346 . 15.064 . 3.900 . -0.410 -0.656 2.392 28 . 7308 QUA HC6 . HC6 . . H . . N 0 . . . . no no . . . . -1.626 . 18.738 . 2.503 . -2.342 2.645 -3.179 29 . 7308 QUA H1' . H1' . . H . . N 0 . . . . no no . . . . 6.116 . 15.195 . 2.364 . 6.131 0.353 -2.212 30 . 7308 QUA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O12 C11 no N 1 . 7308 QUA 2 . SING C11 C2 no N 2 . 7308 QUA 3 . SING C11 O1' no N 3 . 7308 QUA 4 . DOUB C2 N1 yes N 4 . 7308 QUA 5 . SING C2 C3 yes N 5 . 7308 QUA 6 . SING N1 C9 yes N 6 . 7308 QUA 7 . DOUB C3 C4 yes N 7 . 7308 QUA 8 . SING C3 HC3 no N 8 . 7308 QUA 9 . SING C9 C8 no N 9 . 7308 QUA 10 . DOUB C9 C10 yes N 10 . 7308 QUA 11 . SING C4 C10 yes N 11 . 7308 QUA 12 . SING C4 C13 no N 12 . 7308 QUA 13 . SING C8 O16 no N 13 . 7308 QUA 14 . SING C8 C7 no N 14 . 7308 QUA 15 . SING C8 HC8 no N 15 . 7308 QUA 16 . SING C10 C5 no N 16 . 7308 QUA 17 . SING O16 H16 no N 17 . 7308 QUA 18 . SING C7 C6 no N 18 . 7308 QUA 19 . SING C7 HC71 no N 19 . 7308 QUA 20 . SING C7 HC72 no N 20 . 7308 QUA 21 . SING C13 O15 no N 21 . 7308 QUA 22 . SING C13 C14 no N 22 . 7308 QUA 23 . SING C13 H13 no N 23 . 7308 QUA 24 . SING O15 H15 no N 24 . 7308 QUA 25 . DOUB C5 C6 no N 25 . 7308 QUA 26 . SING C5 HC5 no N 26 . 7308 QUA 27 . SING C14 H141 no N 27 . 7308 QUA 28 . SING C14 H142 no N 28 . 7308 QUA 29 . SING C14 H143 no N 29 . 7308 QUA 30 . SING C6 HC6 no N 30 . 7308 QUA 31 . SING O1' H1' no N 31 . 7308 QUA stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 7308 _Chem_comp.ID DHA _Chem_comp.Provenance . _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-11-22 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 SER _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 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:19:15 2011 ; _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 C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 7308 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 7308 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 7308 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 7308 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 7308 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 7308 DHA 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-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 7308 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 DHA 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 N . N . . N . . N 0 . . . . no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 7308 DHA CA . CA . . C . . N 0 . . . . no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 7308 DHA CB . CB . . C . . N 0 . . . . no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 7308 DHA C . C . . C . . N 0 . . . . no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 7308 DHA O . O . . O . . N 0 . . . . no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 7308 DHA OXT . OXT . . O . . N 0 . . . . no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 7308 DHA H . H . . H . . N 0 . . . . no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 7308 DHA H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 7308 DHA HB1 . HB1 . . H . . N 0 . . . . no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 7308 DHA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 7308 DHA HXT . HXT . . H . . N 0 . . . . no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 7308 DHA 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 N CA no N 1 . 7308 DHA 2 . SING N H no N 2 . 7308 DHA 3 . SING N H2 no N 3 . 7308 DHA 4 . DOUB CA CB no N 4 . 7308 DHA 5 . SING CA C no N 5 . 7308 DHA 6 . SING CB HB1 no N 6 . 7308 DHA 7 . SING CB HB2 no N 7 . 7308 DHA 8 . DOUB C O no N 8 . 7308 DHA 9 . SING C OXT no N 9 . 7308 DHA 10 . SING OXT HXT no N 10 . 7308 DHA stop_ save_ save_chem_comp_XBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XBB _Chem_comp.Entry_ID 7308 _Chem_comp.ID XBB _Chem_comp.Provenance . _Chem_comp.Name (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code XBB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code XBB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C5 H10 N2' _Chem_comp.Formula_weight 98.146 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:21:29 2011 ; _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 C1CC(CN=C1)N SMILES 'OpenEye OEToolkits' 1.5.0 7308 XBB C1C[C@H](CN=C1)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 XBB InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1 InChI InChI 1.03 7308 XBB N1=CCCC(N)C1 SMILES ACDLabs 10.04 7308 XBB N[C@@H]1CCC=NC1 SMILES_CANONICAL CACTVS 3.341 7308 XBB N[CH]1CCC=NC1 SMILES CACTVS 3.341 7308 XBB SEECZTVWJNGUEJ-RXMQYKEDSA-N InChIKey InChI 1.03 7308 XBB 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 (3R)-2,3,4,5-tetrahydropyridin-3-amine 'SYSTEMATIC NAME' ACDLabs 10.04 7308 XBB (3R)-2,3,4,5-tetrahydropyridin-3-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 XBB 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 C2 . C2 . . C . . N 0 . . . . no no . . . . 10.960 . 12.736 . 1.335 . 0.137 0.074 -1.825 1 . 7308 XBB N1 . N1 . . N . . N 0 . . . . no no . . . . 10.571 . 13.840 . 0.808 . 1.200 -0.045 -1.156 2 . 7308 XBB C3 . C3 . . C . . N 0 . . . . no no . . . . 10.166 . 11.525 . 1.580 . -1.238 0.137 -1.231 3 . 7308 XBB C6 . C6 . . C . . N 0 . . . . no no . . . . 9.172 . 13.971 . 0.361 . 1.270 -0.153 0.294 4 . 7308 XBB C5 . C5 . . C . . R 0 . . . . no no . . . . 8.193 . 13.000 . 1.123 . -0.035 0.326 0.931 5 . 7308 XBB C4 . C4 . . C . . N 0 . . . . no no . . . . 8.785 . 11.586 . 0.940 . -1.205 -0.362 0.215 6 . 7308 XBB N7 . N7 . . N . . N 0 . . . . no no . . . . 8.278 . 13.422 . 2.559 . -0.050 -0.028 2.357 7 . 7308 XBB HC2 . HC2 . . H . . N 0 . . . . no no . . . . 12.028 . 12.832 . 1.589 . 0.225 0.134 -2.900 8 . 7308 XBB HC31 . HC31 . . H . . N 0 . . . . no no . . . . 10.717 . 10.612 . 1.253 . -1.914 -0.487 -1.815 9 . 7308 XBB HC32 . HC32 . . H . . N 0 . . . . no no . . . . 10.091 . 11.310 . 2.671 . -1.594 1.167 -1.250 10 . 7308 XBB HC61 . HC61 . . H . . N 0 . . . . no no . . . . 8.825 . 15.028 . 0.438 . 2.095 0.456 0.661 11 . 7308 XBB HC62 . HC62 . . H . . N 0 . . . . no no . . . . 9.091 . 13.833 . -0.742 . 1.442 -1.194 0.569 12 . 7308 XBB HC5 . HC5 . . H . . N 0 . . . . no no . . . . 7.135 . 13.018 . 0.768 . -0.122 1.407 0.821 13 . 7308 XBB HC41 . HC41 . . H . . N 0 . . . . no no . . . . 8.802 . 11.272 . -0.129 . -1.060 -1.442 0.228 14 . 7308 XBB HC42 . HC42 . . H . . N 0 . . . . no no . . . . 8.105 . 10.791 . 1.328 . -2.141 -0.109 0.713 15 . 7308 XBB HN71 . HN71 . . H . . N 0 . . . . no no . . . . 7.644 . 12.793 . 3.052 . 0.738 0.438 2.780 16 . 7308 XBB HN72 . HN72 . . H . . N 0 . . . . no no . . . . 8.083 . 14.411 . 2.712 . -0.879 0.388 2.751 17 . 7308 XBB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C2 N1 no N 1 . 7308 XBB 2 . SING C2 C3 no N 2 . 7308 XBB 3 . SING C2 HC2 no N 3 . 7308 XBB 4 . SING N1 C6 no N 4 . 7308 XBB 5 . SING C3 C4 no N 5 . 7308 XBB 6 . SING C3 HC31 no N 6 . 7308 XBB 7 . SING C3 HC32 no N 7 . 7308 XBB 8 . SING C6 C5 no N 8 . 7308 XBB 9 . SING C6 HC61 no N 9 . 7308 XBB 10 . SING C6 HC62 no N 10 . 7308 XBB 11 . SING C5 C4 no N 11 . 7308 XBB 12 . SING C5 N7 no N 12 . 7308 XBB 13 . SING C5 HC5 no N 13 . 7308 XBB 14 . SING C4 HC41 no N 14 . 7308 XBB 15 . SING C4 HC42 no N 15 . 7308 XBB 16 . SING N7 HN71 no N 16 . 7308 XBB 17 . SING N7 HN72 no N 17 . 7308 XBB stop_ save_ save_chem_comp_PYT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PYT _Chem_comp.Entry_ID 7308 _Chem_comp.ID PYT _Chem_comp.Provenance . _Chem_comp.Name 2-AMINOPROP-2-ENAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PYT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PYT _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C3 H6 N2 O' _Chem_comp.Formula_weight 86.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E9W _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:23:29 2011 ; _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 C=C(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 7308 PYT C=C(C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7308 PYT IUMRWGYGZHKZKF-UHFFFAOYSA-N InChIKey InChI 1.03 7308 PYT InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6) InChI InChI 1.03 7308 PYT NC(=C)C(N)=O SMILES CACTVS 3.341 7308 PYT NC(=C)C(N)=O SMILES_CANONICAL CACTVS 3.341 7308 PYT O=C(C(=C)\N)N SMILES ACDLabs 10.04 7308 PYT 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-aminoprop-2-enamide 'SYSTEMATIC NAME' ACDLabs 10.04 7308 PYT 2-aminoprop-2-enamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7308 PYT 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 N . N . . N . . N 0 . . . . no no . . . . 14.309 . 6.037 . 4.008 . 0.921 0.000 1.644 1 . 7308 PYT CA . CA . . C . . N 0 . . . . no no . . . . 13.661 . 4.777 . 3.868 . -0.141 0.000 0.734 2 . 7308 PYT CB . CB . . C . . N 0 . . . . no no . . . . 12.553 . 4.655 . 3.163 . -1.400 0.000 1.178 3 . 7308 PYT C . C . . C . . N 0 . . . . no no . . . . 14.479 . 3.622 . 4.272 . 0.128 0.000 -0.716 4 . 7308 PYT NT . NT . . N . . N 0 . . . . no no . . . . 14.038 . 2.376 . 3.997 . -0.894 -0.000 -1.593 5 . 7308 PYT O . O . . O . . N 0 . . . . no no . . . . 15.518 . 3.798 . 4.837 . 1.275 0.000 -1.120 6 . 7308 PYT HN1 . HN1 . . H . . N 0 . . . . no no . . . . 15.165 . 6.131 . 4.553 . 0.743 0.000 2.598 7 . 7308 PYT HN2 . HN2 . . H . . N 0 . . . . no no . . . . 13.628 . 6.703 . 4.371 . 1.835 -0.003 1.321 8 . 7308 PYT HC1 . HC1 . . H . . N 0 . . . . no no . . . . 11.940 . 5.520 . 2.860 . -2.221 -0.000 0.476 9 . 7308 PYT HC2 . HC2 . . H . . N 0 . . . . no no . . . . 12.051 . 3.678 . 3.054 . -1.598 0.000 2.240 10 . 7308 PYT HT1 . HT1 . . H . . N 0 . . . . no no . . . . 13.151 . 2.225 . 3.515 . -0.716 -0.000 -2.546 11 . 7308 PYT HT2 . HT2 . . H . . N 0 . . . . no no . . . . 14.604 . 1.575 . 4.277 . -1.809 -0.000 -1.270 12 . 7308 PYT 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 N CA no N 1 . 7308 PYT 2 . SING N HN1 no N 2 . 7308 PYT 3 . SING N HN2 no N 3 . 7308 PYT 4 . DOUB CA CB no N 4 . 7308 PYT 5 . SING CA C no N 5 . 7308 PYT 6 . SING CB HC1 no N 6 . 7308 PYT 7 . SING CB HC2 no N 7 . 7308 PYT 8 . SING C NT no N 8 . 7308 PYT 9 . DOUB C O no N 9 . 7308 PYT 10 . SING NT HT1 no N 10 . 7308 PYT 11 . SING NT HT2 no N 11 . 7308 PYT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_L11+RNA+thiostrepton _Sample.Sf_category sample _Sample.Sf_framecode L11+RNA+thiostrepton _Sample.Entry_ID 7308 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ternary complex' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'ribosomal L11 protein' '[U->95% 2D; U->98% 15N; U->98% 13C]' . . 1 $L11 . protein 0.3 . . mM . . . . 7308 1 2 '23S GAR RNA' . . . 2 $RNA . rna 0.3 . . mM . . . . 7308 1 3 'Thiostrepton antibiotic' . . . 3 $Thiostrepton . antibiotic 0.3 . . mM . . . . 7308 1 4 'potassium phosphate' . . . . . . buffer 20 . . mM . . . . 7308 1 5 'potassium chloride' . . . . . . salt 200 . . mM . . . . 7308 1 6 complete . . . . . . 'protease inhibitoir' . . . . . . . . 7308 1 7 superase . . . . . . 'rnase inhibitor' . . . . . . . . 7308 1 stop_ save_ ####################### # Sample conditions # ####################### save_25C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 25C _Sample_condition_list.Entry_ID 7308 _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 6.1 0.05 pH 7308 1 temperature 298 0.1 K 7308 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7308 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio et al.' . . 7308 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7308 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 7308 _Software.ID 2 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard et al.' . . 7308 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis & assignment' 7308 2 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 7308 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Cryoprobe TXI z-gradient' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7308 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TXI xyz-gradient' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7308 _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 $L11+RNA+thiostrepton . . . 1 $25C . . . . . . . . . . . . . . . . . . . . . 7308 1 2 '3D HNCO' no . . . . . . . . . . 1 $L11+RNA+thiostrepton . . . 1 $25C . . . . . . . . . . . . . . . . . . . . . 7308 1 3 '3D HNCA' no . . . . . . . . . . 1 $L11+RNA+thiostrepton . . . 1 $25C . . . . . . . . . . . . . . . . . . . . . 7308 1 4 '3D HNCACB' no . . . . . . . . . . 1 $L11+RNA+thiostrepton . . . 1 $25C . . . . . . . . . . . . . . . . . . . . . 7308 1 5 'IPAP (1H,15N)HSQC' no . . . . . . . . . . 1 $L11+RNA+thiostrepton . . . 1 $25C . . . . . . . . . . . . . . . . . . . . . 7308 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7308 _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 H2O protons . . . . ppm 4.7 internal indirect 0.251449530 . . . temperature . 7308 1 H 1 H2O protons . . . . ppm 4.7 internal direct 1.000000000 . . . temperature . 7308 1 N 15 H2O protons . . . . ppm 4.7 internal indirect 0.101329118 . . . temperature . 7308 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_chem_shift_LRT _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_LRT _Assigned_chem_shift_list.Entry_ID 7308 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $25C _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 L11+RNA+thiostrepton _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' 1 $L11+RNA+thiostrepton isotropic 7308 1 2 '3D HNCO' 1 $L11+RNA+thiostrepton isotropic 7308 1 3 '3D HNCA' 1 $L11+RNA+thiostrepton isotropic 7308 1 4 '3D HNCACB' 1 $L11+RNA+thiostrepton isotropic 7308 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA C C 13 171.0 . . 1 . . . . 2 ALA CO . 7308 1 2 . 1 1 2 2 ALA CA C 13 48.5 . . 1 . . . . 2 ALA CA . 7308 1 3 . 1 1 2 2 ALA CB C 13 15.8 . . 1 . . . . 2 ALA CB . 7308 1 4 . 1 1 3 3 LYS H H 1 8.30 . . 1 . . . . 3 LYS HN . 7308 1 5 . 1 1 3 3 LYS C C 13 173.3 . . 1 . . . . 3 LYS CO . 7308 1 6 . 1 1 3 3 LYS CA C 13 53.2 . . 1 . . . . 3 LYS CA . 7308 1 7 . 1 1 3 3 LYS CB C 13 30.2 . . 1 . . . . 3 LYS CB . 7308 1 8 . 1 1 3 3 LYS N N 15 121.4 . . 1 . . . . 3 LYS N . 7308 1 9 . 1 1 4 4 LYS H H 1 8.72 . . 1 . . . . 4 LYS HN . 7308 1 10 . 1 1 4 4 LYS C C 13 173.7 . . 1 . . . . 4 LYS CO . 7308 1 11 . 1 1 4 4 LYS CA C 13 53.1 . . 1 . . . . 4 LYS CA . 7308 1 12 . 1 1 4 4 LYS CB C 13 29.8 . . 1 . . . . 4 LYS CB . 7308 1 13 . 1 1 4 4 LYS N N 15 124.2 . . 1 . . . . 4 LYS N . 7308 1 14 . 1 1 5 5 VAL H H 1 8.56 . . 1 . . . . 5 VAL HN . 7308 1 15 . 1 1 5 5 VAL C C 13 173.0 . . 1 . . . . 5 VAL CO . 7308 1 16 . 1 1 5 5 VAL CA C 13 61.3 . . 1 . . . . 5 VAL CA . 7308 1 17 . 1 1 5 5 VAL CB C 13 29.4 . . 1 . . . . 5 VAL CB . 7308 1 18 . 1 1 5 5 VAL N N 15 126.2 . . 1 . . . . 5 VAL N . 7308 1 19 . 1 1 6 6 ALA H H 1 9.47 . . 1 . . . . 6 ALA HN . 7308 1 20 . 1 1 6 6 ALA C C 13 174.6 . . 1 . . . . 6 ALA CO . 7308 1 21 . 1 1 6 6 ALA CA C 13 49.4 . . 1 . . . . 6 ALA CA . 7308 1 22 . 1 1 6 6 ALA N N 15 131.3 . . 1 . . . . 6 ALA N . 7308 1 23 . 1 1 7 7 ALA H H 1 7.74 . . 1 . . . . 7 ALA HN . 7308 1 24 . 1 1 7 7 ALA C C 13 171.9 . . 1 . . . . 7 ALA CO . 7308 1 25 . 1 1 7 7 ALA CA C 13 48.7 . . 1 . . . . 7 ALA CA . 7308 1 26 . 1 1 7 7 ALA CB C 13 17.7 . . 1 . . . . 7 ALA CB . 7308 1 27 . 1 1 7 7 ALA N N 15 118.7 . . 1 . . . . 7 ALA N . 7308 1 28 . 1 1 8 8 GLN H H 1 8.11 . . 1 . . . . 8 GLN HN . 7308 1 29 . 1 1 8 8 GLN C C 13 172.3 . . 1 . . . . 8 GLN CO . 7308 1 30 . 1 1 8 8 GLN CA C 13 51.7 . . 1 . . . . 8 GLN CA . 7308 1 31 . 1 1 8 8 GLN CB C 13 28.5 . . 1 . . . . 8 GLN CB . 7308 1 32 . 1 1 8 8 GLN N N 15 118.5 . . 1 . . . . 8 GLN N . 7308 1 33 . 1 1 9 9 ILE H H 1 9.02 . . 1 . . . . 9 ILE HN . 7308 1 34 . 1 1 9 9 ILE C C 13 171.7 . . 1 . . . . 9 ILE CO . 7308 1 35 . 1 1 9 9 ILE CA C 13 57.1 . . 1 . . . . 9 ILE CA . 7308 1 36 . 1 1 9 9 ILE CB C 13 38.3 . . 1 . . . . 9 ILE CB . 7308 1 37 . 1 1 9 9 ILE N N 15 125.1 . . 1 . . . . 9 ILE N . 7308 1 38 . 1 1 10 10 LYS H H 1 8.77 . . 1 . . . . 10 LYS HN . 7308 1 39 . 1 1 10 10 LYS C C 13 173.8 . . 1 . . . . 10 LYS CO . 7308 1 40 . 1 1 10 10 LYS CA C 13 52.4 . . 1 . . . . 10 LYS CA . 7308 1 41 . 1 1 10 10 LYS CB C 13 31.2 . . 1 . . . . 10 LYS CB . 7308 1 42 . 1 1 10 10 LYS N N 15 128.4 . . 1 . . . . 10 LYS N . 7308 1 43 . 1 1 11 11 LEU H H 1 8.62 . . 1 . . . . 11 LEU HN . 7308 1 44 . 1 1 11 11 LEU C C 13 172.6 . . 1 . . . . 11 LEU CO . 7308 1 45 . 1 1 11 11 LEU CA C 13 50.4 . . 1 . . . . 11 LEU CA . 7308 1 46 . 1 1 11 11 LEU CB C 13 43.1 . . 1 . . . . 11 LEU CB . 7308 1 47 . 1 1 11 11 LEU N N 15 123.1 . . 1 . . . . 11 LEU N . 7308 1 48 . 1 1 12 12 GLN H H 1 8.84 . . 1 . . . . 12 GLN HN . 7308 1 49 . 1 1 12 12 GLN C C 13 172.0 . . 1 . . . . 12 GLN CO . 7308 1 50 . 1 1 12 12 GLN CA C 13 51.9 . . 1 . . . . 12 GLN CA . 7308 1 51 . 1 1 12 12 GLN CB C 13 25.2 . . 1 . . . . 12 GLN CB . 7308 1 52 . 1 1 12 12 GLN N N 15 122.0 . . 1 . . . . 12 GLN N . 7308 1 53 . 1 1 13 13 LEU H H 1 8.10 . . 1 . . . . 13 LEU HN . 7308 1 54 . 1 1 13 13 LEU CA C 13 48.1 . . 1 . . . . 13 LEU CA . 7308 1 55 . 1 1 13 13 LEU CB C 13 41.7 . . 1 . . . . 13 LEU CB . 7308 1 56 . 1 1 13 13 LEU N N 15 123.4 . . 1 . . . . 13 LEU N . 7308 1 57 . 1 1 14 14 PRO C C 13 173.9 . . 1 . . . . 14 PRO CO . 7308 1 58 . 1 1 14 14 PRO CA C 13 58.5 . . 1 . . . . 14 PRO CA . 7308 1 59 . 1 1 15 15 ALA H H 1 8.21 . . 1 . . . . 15 ALA HN . 7308 1 60 . 1 1 15 15 ALA C C 13 176.5 . . 1 . . . . 15 ALA CO . 7308 1 61 . 1 1 15 15 ALA CA C 13 50.3 . . 1 . . . . 15 ALA CA . 7308 1 62 . 1 1 15 15 ALA CB C 13 16.5 . . 1 . . . . 15 ALA CB . 7308 1 63 . 1 1 15 15 ALA N N 15 127.7 . . 1 . . . . 15 ALA N . 7308 1 64 . 1 1 16 16 GLY H H 1 8.23 . . 1 . . . . 16 GLY HN . 7308 1 65 . 1 1 16 16 GLY C C 13 171.2 . . 1 . . . . 16 GLY CO . 7308 1 66 . 1 1 16 16 GLY CA C 13 42.3 . . 1 . . . . 16 GLY CA . 7308 1 67 . 1 1 16 16 GLY N N 15 109.5 . . 1 . . . . 16 GLY N . 7308 1 68 . 1 1 17 17 LYS H H 1 7.63 . . 1 . . . . 17 LYS HN . 7308 1 69 . 1 1 17 17 LYS C C 13 173.3 . . 1 . . . . 17 LYS CO . 7308 1 70 . 1 1 17 17 LYS CA C 13 51.6 . . 1 . . . . 17 LYS CA . 7308 1 71 . 1 1 17 17 LYS CB C 13 29.6 . . 1 . . . . 17 LYS CB . 7308 1 72 . 1 1 17 17 LYS N N 15 120.6 . . 1 . . . . 17 LYS N . 7308 1 73 . 1 1 18 18 ALA H H 1 9.92 . . 1 . . . . 18 ALA HN . 7308 1 74 . 1 1 18 18 ALA C C 13 175.3 . . 1 . . . . 18 ALA CO . 7308 1 75 . 1 1 18 18 ALA CA C 13 50.5 . . 1 . . . . 18 ALA CA . 7308 1 76 . 1 1 18 18 ALA CB C 13 15.7 . . 1 . . . . 18 ALA CB . 7308 1 77 . 1 1 18 18 ALA N N 15 125.9 . . 1 . . . . 18 ALA N . 7308 1 78 . 1 1 19 19 THR H H 1 7.82 . . 1 . . . . 19 THR HN . 7308 1 79 . 1 1 19 19 THR CA C 13 56.7 . . 1 . . . . 19 THR CA . 7308 1 80 . 1 1 19 19 THR CB C 13 67.0 . . 1 . . . . 19 THR CB . 7308 1 81 . 1 1 19 19 THR N N 15 115.0 . . 1 . . . . 19 THR N . 7308 1 82 . 1 1 20 20 PRO C C 13 173.4 . . 1 . . . . 20 PRO CO . 7308 1 83 . 1 1 21 21 ALA H H 1 7.14 . . 1 . . . . 21 ALA HN . 7308 1 84 . 1 1 21 21 ALA CA C 13 48.2 . . 1 . . . . 21 ALA CA . 7308 1 85 . 1 1 21 21 ALA CB C 13 12.9 . . 1 . . . . 21 ALA CB . 7308 1 86 . 1 1 21 21 ALA N N 15 121.8 . . 1 . . . . 21 ALA N . 7308 1 87 . 1 1 23 23 PRO C C 13 174.4 . . 1 . . . . 23 PRO CO . 7308 1 88 . 1 1 23 23 PRO CA C 13 60.9 . . 1 . . . . 23 PRO CA . 7308 1 89 . 1 1 24 24 VAL H H 1 7.83 . . 1 . . . . 24 VAL HN . 7308 1 90 . 1 1 24 24 VAL C C 13 174.4 . . 1 . . . . 24 VAL CO . 7308 1 91 . 1 1 24 24 VAL CA C 13 64.1 . . 1 . . . . 24 VAL CA . 7308 1 92 . 1 1 24 24 VAL CB C 13 28.9 . . 1 . . . . 24 VAL CB . 7308 1 93 . 1 1 24 24 VAL N N 15 126.4 . . 1 . . . . 24 VAL N . 7308 1 94 . 1 1 25 25 GLY H H 1 6.60 . . 1 . . . . 25 GLY HN . 7308 1 95 . 1 1 25 25 GLY N N 15 103.4 . . 1 . . . . 25 GLY N . 7308 1 96 . 1 1 26 26 PRO C C 13 176.1 . . 1 . . . . 26 PRO CO . 7308 1 97 . 1 1 27 27 ALA H H 1 6.89 . . 1 . . . . 27 ALA HN . 7308 1 98 . 1 1 27 27 ALA C C 13 176.6 . . 1 . . . . 27 ALA CO . 7308 1 99 . 1 1 27 27 ALA CA C 13 52.0 . . 1 . . . . 27 ALA CA . 7308 1 100 . 1 1 27 27 ALA N N 15 117.0 . . 1 . . . . 27 ALA N . 7308 1 101 . 1 1 28 28 LEU H H 1 7.56 . . 1 . . . . 28 LEU HN . 7308 1 102 . 1 1 28 28 LEU C C 13 177.5 . . 1 . . . . 28 LEU CO . 7308 1 103 . 1 1 28 28 LEU CA C 13 54.6 . . 1 . . . . 28 LEU CA . 7308 1 104 . 1 1 28 28 LEU N N 15 115.3 . . 1 . . . . 28 LEU N . 7308 1 105 . 1 1 29 29 GLY H H 1 9.09 . . 1 . . . . 29 GLY HN . 7308 1 106 . 1 1 29 29 GLY C C 13 174.8 . . 1 . . . . 29 GLY CO . 7308 1 107 . 1 1 29 29 GLY CA C 13 43.8 . . 1 . . . . 29 GLY CA . 7308 1 108 . 1 1 29 29 GLY N N 15 111.2 . . 1 . . . . 29 GLY N . 7308 1 109 . 1 1 30 30 GLN H H 1 7.52 . . 1 . . . . 30 GLN HN . 7308 1 110 . 1 1 30 30 GLN C C 13 172.9 . . 1 . . . . 30 GLN CO . 7308 1 111 . 1 1 30 30 GLN CA C 13 54.8 . . 1 . . . . 30 GLN CA . 7308 1 112 . 1 1 30 30 GLN N N 15 119.0 . . 1 . . . . 30 GLN N . 7308 1 113 . 1 1 31 31 HIS H H 1 6.96 . . 1 . . . . 31 HIS HN . 7308 1 114 . 1 1 31 31 HIS C C 13 171.8 . . 1 . . . . 31 HIS CO . 7308 1 115 . 1 1 31 31 HIS CA C 13 52.5 . . 1 . . . . 31 HIS CA . 7308 1 116 . 1 1 31 31 HIS N N 15 114.4 . . 1 . . . . 31 HIS N . 7308 1 117 . 1 1 32 32 GLY H H 1 7.66 . . 1 . . . . 32 GLY HN . 7308 1 118 . 1 1 32 32 GLY C C 13 171.0 . . 1 . . . . 32 GLY CO . 7308 1 119 . 1 1 32 32 GLY CA C 13 43.1 . . 1 . . . . 32 GLY CA . 7308 1 120 . 1 1 32 32 GLY N N 15 108.1 . . 1 . . . . 32 GLY N . 7308 1 121 . 1 1 33 33 VAL H H 1 7.12 . . 1 . . . . 33 VAL HN . 7308 1 122 . 1 1 33 33 VAL C C 13 172.4 . . 1 . . . . 33 VAL CO . 7308 1 123 . 1 1 33 33 VAL CA C 13 58.6 . . 1 . . . . 33 VAL CA . 7308 1 124 . 1 1 33 33 VAL N N 15 119.5 . . 1 . . . . 33 VAL N . 7308 1 125 . 1 1 34 34 ASN H H 1 8.51 . . 1 . . . . 34 ASN HN . 7308 1 126 . 1 1 34 34 ASN C C 13 171.6 . . 1 . . . . 34 ASN CO . 7308 1 127 . 1 1 34 34 ASN CA C 13 50.7 . . 1 . . . . 34 ASN CA . 7308 1 128 . 1 1 34 34 ASN CB C 13 34.1 . . 1 . . . . 34 ASN CB . 7308 1 129 . 1 1 34 34 ASN N N 15 124.7 . . 1 . . . . 34 ASN N . 7308 1 130 . 1 1 35 35 ILE H H 1 7.84 . . 1 . . . . 35 ILE HN . 7308 1 131 . 1 1 35 35 ILE C C 13 175.5 . . 1 . . . . 35 ILE CO . 7308 1 132 . 1 1 35 35 ILE CA C 13 62.1 . . 1 . . . . 35 ILE CA . 7308 1 133 . 1 1 35 35 ILE N N 15 129.9 . . 1 . . . . 35 ILE N . 7308 1 134 . 1 1 36 36 MET H H 1 8.27 . . 1 . . . . 36 MET HN . 7308 1 135 . 1 1 36 36 MET C C 13 176.4 . . 1 . . . . 36 MET CO . 7308 1 136 . 1 1 36 36 MET CA C 13 54.3 . . 1 . . . . 36 MET CA . 7308 1 137 . 1 1 36 36 MET N N 15 118.6 . . 1 . . . . 36 MET N . 7308 1 138 . 1 1 37 37 GLU H H 1 7.91 . . 1 . . . . 37 GLU HN . 7308 1 139 . 1 1 37 37 GLU C C 13 176.4 . . 1 . . . . 37 GLU CO . 7308 1 140 . 1 1 37 37 GLU CA C 13 56.2 . . 1 . . . . 37 GLU CA . 7308 1 141 . 1 1 37 37 GLU CB C 13 25.3 . . 1 . . . . 37 GLU CB . 7308 1 142 . 1 1 37 37 GLU N N 15 121.7 . . 1 . . . . 37 GLU N . 7308 1 143 . 1 1 38 38 PHE H H 1 7.90 . . 1 . . . . 38 PHE HN . 7308 1 144 . 1 1 38 38 PHE C C 13 173.2 . . 1 . . . . 38 PHE CO . 7308 1 145 . 1 1 38 38 PHE CA C 13 58.9 . . 1 . . . . 38 PHE CA . 7308 1 146 . 1 1 38 38 PHE CB C 13 30.7 . . 1 . . . . 38 PHE CB . 7308 1 147 . 1 1 38 38 PHE N N 15 119.1 . . 1 . . . . 38 PHE N . 7308 1 148 . 1 1 39 39 CYS H H 1 8.15 . . 1 . . . . 39 CYS HN . 7308 1 149 . 1 1 39 39 CYS C C 13 173.0 . . 1 . . . . 39 CYS CO . 7308 1 150 . 1 1 39 39 CYS CA C 13 61.8 . . 1 . . . . 39 CYS CA . 7308 1 151 . 1 1 39 39 CYS N N 15 117.0 . . 1 . . . . 39 CYS N . 7308 1 152 . 1 1 40 40 LYS H H 1 8.12 . . 1 . . . . 40 LYS HN . 7308 1 153 . 1 1 40 40 LYS C C 13 177.3 . . 1 . . . . 40 LYS CO . 7308 1 154 . 1 1 40 40 LYS CA C 13 56.7 . . 1 . . . . 40 LYS CA . 7308 1 155 . 1 1 40 40 LYS CB C 13 28.6 . . 1 . . . . 40 LYS CB . 7308 1 156 . 1 1 40 40 LYS N N 15 118.3 . . 1 . . . . 40 LYS N . 7308 1 157 . 1 1 41 41 ARG H H 1 7.84 . . 1 . . . . 41 ARG HN . 7308 1 158 . 1 1 41 41 ARG C C 13 176.1 . . 1 . . . . 41 ARG CO . 7308 1 159 . 1 1 41 41 ARG CA C 13 56.6 . . 1 . . . . 41 ARG CA . 7308 1 160 . 1 1 41 41 ARG N N 15 119.7 . . 1 . . . . 41 ARG N . 7308 1 161 . 1 1 42 42 PHE H H 1 8.63 . . 1 . . . . 42 PHE HN . 7308 1 162 . 1 1 42 42 PHE C C 13 176.5 . . 1 . . . . 42 PHE CO . 7308 1 163 . 1 1 42 42 PHE CA C 13 59.2 . . 1 . . . . 42 PHE CA . 7308 1 164 . 1 1 42 42 PHE CB C 13 34.5 . . 1 . . . . 42 PHE CB . 7308 1 165 . 1 1 42 42 PHE N N 15 120.4 . . 1 . . . . 42 PHE N . 7308 1 166 . 1 1 43 43 ASN H H 1 8.72 . . 1 . . . . 43 ASN HN . 7308 1 167 . 1 1 43 43 ASN C C 13 174.7 . . 1 . . . . 43 ASN CO . 7308 1 168 . 1 1 43 43 ASN CA C 13 52.9 . . 1 . . . . 43 ASN CA . 7308 1 169 . 1 1 43 43 ASN CB C 13 34.8 . . 1 . . . . 43 ASN CB . 7308 1 170 . 1 1 43 43 ASN N N 15 121.6 . . 1 . . . . 43 ASN N . 7308 1 171 . 1 1 44 44 ALA H H 1 7.61 . . 1 . . . . 44 ALA HN . 7308 1 172 . 1 1 44 44 ALA C C 13 177.9 . . 1 . . . . 44 ALA CO . 7308 1 173 . 1 1 44 44 ALA CA C 13 51.6 . . 1 . . . . 44 ALA CA . 7308 1 174 . 1 1 44 44 ALA CB C 13 14.3 . . 1 . . . . 44 ALA CB . 7308 1 175 . 1 1 44 44 ALA N N 15 121.5 . . 1 . . . . 44 ALA N . 7308 1 176 . 1 1 45 45 GLU H H 1 7.54 . . 1 . . . . 45 GLU HN . 7308 1 177 . 1 1 45 45 GLU C C 13 175.4 . . 1 . . . . 45 GLU CO . 7308 1 178 . 1 1 45 45 GLU CA C 13 54.9 . . 1 . . . . 45 GLU CA . 7308 1 179 . 1 1 45 45 GLU CB C 13 27.0 . . 1 . . . . 45 GLU CB . 7308 1 180 . 1 1 45 45 GLU N N 15 115.7 . . 1 . . . . 45 GLU N . 7308 1 181 . 1 1 46 46 THR H H 1 7.16 . . 1 . . . . 46 THR HN . 7308 1 182 . 1 1 46 46 THR C C 13 172.5 . . 1 . . . . 46 THR CO . 7308 1 183 . 1 1 46 46 THR CA C 13 58.4 . . 1 . . . . 46 THR CA . 7308 1 184 . 1 1 46 46 THR N N 15 104.9 . . 1 . . . . 46 THR N . 7308 1 185 . 1 1 47 47 ALA H H 1 7.05 . . 1 . . . . 47 ALA HN . 7308 1 186 . 1 1 47 47 ALA C C 13 176.1 . . 1 . . . . 47 ALA CO . 7308 1 187 . 1 1 47 47 ALA CA C 13 52.6 . . 1 . . . . 47 ALA CA . 7308 1 188 . 1 1 47 47 ALA CB C 13 15.2 . . 1 . . . . 47 ALA CB . 7308 1 189 . 1 1 47 47 ALA N N 15 126.1 . . 1 . . . . 47 ALA N . 7308 1 190 . 1 1 48 48 ASP H H 1 8.39 . . 1 . . . . 48 ASP HN . 7308 1 191 . 1 1 48 48 ASP C C 13 173.9 . . 1 . . . . 48 ASP CO . 7308 1 192 . 1 1 48 48 ASP CA C 13 51.6 . . 1 . . . . 48 ASP CA . 7308 1 193 . 1 1 48 48 ASP CB C 13 36.1 . . 1 . . . . 48 ASP CB . 7308 1 194 . 1 1 48 48 ASP N N 15 114.4 . . 1 . . . . 48 ASP N . 7308 1 195 . 1 1 49 49 LYS H H 1 7.57 . . 1 . . . . 49 LYS HN . 7308 1 196 . 1 1 49 49 LYS C C 13 171.1 . . 1 . . . . 49 LYS CO . 7308 1 197 . 1 1 49 49 LYS CA C 13 51.7 . . 1 . . . . 49 LYS CA . 7308 1 198 . 1 1 49 49 LYS CB C 13 29.0 . . 1 . . . . 49 LYS CB . 7308 1 199 . 1 1 49 49 LYS N N 15 121.5 . . 1 . . . . 49 LYS N . 7308 1 200 . 1 1 50 50 ALA H H 1 6.75 . . 1 . . . . 50 ALA HN . 7308 1 201 . 1 1 50 50 ALA C C 13 175.3 . . 1 . . . . 50 ALA CO . 7308 1 202 . 1 1 50 50 ALA CA C 13 51.2 . . 1 . . . . 50 ALA CA . 7308 1 203 . 1 1 50 50 ALA CB C 13 15.0 . . 1 . . . . 50 ALA CB . 7308 1 204 . 1 1 50 50 ALA N N 15 120.1 . . 1 . . . . 50 ALA N . 7308 1 205 . 1 1 51 51 GLY H H 1 9.06 . . 1 . . . . 51 GLY HN . 7308 1 206 . 1 1 51 51 GLY C C 13 172.4 . . 1 . . . . 51 GLY CO . 7308 1 207 . 1 1 51 51 GLY CA C 13 41.4 . . 1 . . . . 51 GLY CA . 7308 1 208 . 1 1 51 51 GLY N N 15 112.6 . . 1 . . . . 51 GLY N . 7308 1 209 . 1 1 52 52 MET H H 1 7.90 . . 1 . . . . 52 MET HN . 7308 1 210 . 1 1 52 52 MET CA C 13 51.5 . . 1 . . . . 52 MET CA . 7308 1 211 . 1 1 52 52 MET CB C 13 30.8 . . 1 . . . . 52 MET CB . 7308 1 212 . 1 1 52 52 MET N N 15 118.1 . . 1 . . . . 52 MET N . 7308 1 213 . 1 1 55 55 PRO C C 13 173.0 . . 1 . . . . 55 PRO CO . 7308 1 214 . 1 1 55 55 PRO CA C 13 58.1 . . 1 . . . . 55 PRO CA . 7308 1 215 . 1 1 55 55 PRO CB C 13 28.5 . . 1 . . . . 55 PRO CB . 7308 1 216 . 1 1 56 56 VAL H H 1 8.98 . . 1 . . . . 56 VAL HN . 7308 1 217 . 1 1 56 56 VAL C C 13 172.7 . . 1 . . . . 56 VAL CO . 7308 1 218 . 1 1 56 56 VAL CA C 13 55.7 . . 1 . . . . 56 VAL CA . 7308 1 219 . 1 1 56 56 VAL CB C 13 32.2 . . 1 . . . . 56 VAL CB . 7308 1 220 . 1 1 56 56 VAL N N 15 121.6 . . 1 . . . . 56 VAL N . 7308 1 221 . 1 1 57 57 VAL H H 1 8.42 . . 1 . . . . 57 VAL HN . 7308 1 222 . 1 1 57 57 VAL C C 13 174.6 . . 1 . . . . 57 VAL CO . 7308 1 223 . 1 1 57 57 VAL CA C 13 58.4 . . 1 . . . . 57 VAL CA . 7308 1 224 . 1 1 57 57 VAL CB C 13 29.3 . . 1 . . . . 57 VAL CB . 7308 1 225 . 1 1 57 57 VAL N N 15 125.4 . . 1 . . . . 57 VAL N . 7308 1 226 . 1 1 58 58 ILE H H 1 9.86 . . 1 . . . . 58 ILE HN . 7308 1 227 . 1 1 58 58 ILE C C 13 172.7 . . 1 . . . . 58 ILE CO . 7308 1 228 . 1 1 58 58 ILE CA C 13 57.6 . . 1 . . . . 58 ILE CA . 7308 1 229 . 1 1 58 58 ILE CB C 13 36.6 . . 1 . . . . 58 ILE CB . 7308 1 230 . 1 1 58 58 ILE N N 15 133.0 . . 1 . . . . 58 ILE N . 7308 1 231 . 1 1 59 59 THR H H 1 9.37 . . 1 . . . . 59 THR HN . 7308 1 232 . 1 1 59 59 THR C C 13 169.2 . . 1 . . . . 59 THR CO . 7308 1 233 . 1 1 59 59 THR CA C 13 60.1 . . 1 . . . . 59 THR CA . 7308 1 234 . 1 1 59 59 THR CB C 13 66.6 . . 1 . . . . 59 THR CB . 7308 1 235 . 1 1 59 59 THR N N 15 126.6 . . 1 . . . . 59 THR N . 7308 1 236 . 1 1 60 60 VAL H H 1 8.56 . . 1 . . . . 60 VAL HN . 7308 1 237 . 1 1 60 60 VAL C C 13 173.1 . . 1 . . . . 60 VAL CO . 7308 1 238 . 1 1 60 60 VAL CA C 13 57.4 . . 1 . . . . 60 VAL CA . 7308 1 239 . 1 1 60 60 VAL CB C 13 29.0 . . 1 . . . . 60 VAL CB . 7308 1 240 . 1 1 60 60 VAL N N 15 126.1 . . 1 . . . . 60 VAL N . 7308 1 241 . 1 1 61 61 TYR H H 1 8.75 . . 1 . . . . 61 TYR HN . 7308 1 242 . 1 1 61 61 TYR C C 13 175.7 . . 1 . . . . 61 TYR CO . 7308 1 243 . 1 1 61 61 TYR CA C 13 55.3 . . 1 . . . . 61 TYR CA . 7308 1 244 . 1 1 61 61 TYR CB C 13 36.0 . . 1 . . . . 61 TYR CB . 7308 1 245 . 1 1 61 61 TYR N N 15 127.0 . . 1 . . . . 61 TYR N . 7308 1 246 . 1 1 62 62 GLU H H 1 8.75 . . 1 . . . . 62 GLU HN . 7308 1 247 . 1 1 62 62 GLU C C 13 173.2 . . 1 . . . . 62 GLU CO . 7308 1 248 . 1 1 62 62 GLU CA C 13 56.1 . . 1 . . . . 62 GLU CA . 7308 1 249 . 1 1 62 62 GLU CB C 13 25.8 . . 1 . . . . 62 GLU CB . 7308 1 250 . 1 1 62 62 GLU N N 15 120.9 . . 1 . . . . 62 GLU N . 7308 1 251 . 1 1 63 63 ASP H H 1 7.70 . . 1 . . . . 63 ASP HN . 7308 1 252 . 1 1 63 63 ASP C C 13 174.1 . . 1 . . . . 63 ASP CO . 7308 1 253 . 1 1 63 63 ASP CA C 13 50.2 . . 1 . . . . 63 ASP CA . 7308 1 254 . 1 1 63 63 ASP CB C 13 36.1 . . 1 . . . . 63 ASP CB . 7308 1 255 . 1 1 63 63 ASP N N 15 117.3 . . 1 . . . . 63 ASP N . 7308 1 256 . 1 1 64 64 LYS H H 1 8.27 . . 1 . . . . 64 LYS HN . 7308 1 257 . 1 1 64 64 LYS C C 13 172.9 . . 1 . . . . 64 LYS CO . 7308 1 258 . 1 1 64 64 LYS CA C 13 56.2 . . 1 . . . . 64 LYS CA . 7308 1 259 . 1 1 64 64 LYS CB C 13 24.8 . . 1 . . . . 64 LYS CB . 7308 1 260 . 1 1 64 64 LYS N N 15 113.4 . . 1 . . . . 64 LYS N . 7308 1 261 . 1 1 65 65 SER H H 1 8.00 . . 1 . . . . 65 SER HN . 7308 1 262 . 1 1 65 65 SER C C 13 170.0 . . 1 . . . . 65 SER CO . 7308 1 263 . 1 1 65 65 SER CA C 13 56.1 . . 1 . . . . 65 SER CA . 7308 1 264 . 1 1 65 65 SER CB C 13 61.3 . . 1 . . . . 65 SER CB . 7308 1 265 . 1 1 65 65 SER N N 15 115.1 . . 1 . . . . 65 SER N . 7308 1 266 . 1 1 66 66 PHE H H 1 8.19 . . 1 . . . . 66 PHE HN . 7308 1 267 . 1 1 66 66 PHE C C 13 172.2 . . 1 . . . . 66 PHE CO . 7308 1 268 . 1 1 66 66 PHE CA C 13 53.4 . . 1 . . . . 66 PHE CA . 7308 1 269 . 1 1 66 66 PHE CB C 13 39.0 . . 1 . . . . 66 PHE CB . 7308 1 270 . 1 1 66 66 PHE N N 15 112.8 . . 1 . . . . 66 PHE N . 7308 1 271 . 1 1 67 67 THR H H 1 9.09 . . 1 . . . . 67 THR HN . 7308 1 272 . 1 1 67 67 THR C C 13 170.3 . . 1 . . . . 67 THR CO . 7308 1 273 . 1 1 67 67 THR CA C 13 57.1 . . 1 . . . . 67 THR CA . 7308 1 274 . 1 1 67 67 THR CB C 13 69.4 . . 1 . . . . 67 THR CB . 7308 1 275 . 1 1 67 67 THR N N 15 113.2 . . 1 . . . . 67 THR N . 7308 1 276 . 1 1 68 68 PHE H H 1 8.56 . . 1 . . . . 68 PHE HN . 7308 1 277 . 1 1 68 68 PHE C C 13 170.5 . . 1 . . . . 68 PHE CO . 7308 1 278 . 1 1 68 68 PHE CA C 13 53.3 . . 1 . . . . 68 PHE CA . 7308 1 279 . 1 1 68 68 PHE CB C 13 39.5 . . 1 . . . . 68 PHE CB . 7308 1 280 . 1 1 68 68 PHE N N 15 116.1 . . 1 . . . . 68 PHE N . 7308 1 281 . 1 1 69 69 ILE H H 1 8.27 . . 1 . . . . 69 ILE HN . 7308 1 282 . 1 1 69 69 ILE C C 13 171.6 . . 1 . . . . 69 ILE CO . 7308 1 283 . 1 1 69 69 ILE CA C 13 56.1 . . 1 . . . . 69 ILE CA . 7308 1 284 . 1 1 69 69 ILE CB C 13 38.5 . . 1 . . . . 69 ILE CB . 7308 1 285 . 1 1 69 69 ILE N N 15 117.4 . . 1 . . . . 69 ILE N . 7308 1 286 . 1 1 70 70 ILE H H 1 8.59 . . 1 . . . . 70 ILE HN . 7308 1 287 . 1 1 70 70 ILE C C 13 173.8 . . 1 . . . . 70 ILE CO . 7308 1 288 . 1 1 70 70 ILE CA C 13 57.2 . . 1 . . . . 70 ILE CA . 7308 1 289 . 1 1 70 70 ILE CB C 13 35.6 . . 1 . . . . 70 ILE CB . 7308 1 290 . 1 1 70 70 ILE N N 15 124.7 . . 1 . . . . 70 ILE N . 7308 1 291 . 1 1 71 71 LYS H H 1 8.53 . . 1 . . . . 71 LYS HN . 7308 1 292 . 1 1 71 71 LYS C C 13 173.3 . . 1 . . . . 71 LYS CO . 7308 1 293 . 1 1 71 71 LYS CA C 13 51.6 . . 1 . . . . 71 LYS CA . 7308 1 294 . 1 1 71 71 LYS CB C 13 29.7 . . 1 . . . . 71 LYS CB . 7308 1 295 . 1 1 71 71 LYS N N 15 128.4 . . 1 . . . . 71 LYS N . 7308 1 296 . 1 1 72 72 THR H H 1 8.39 . . 1 . . . . 72 THR HN . 7308 1 297 . 1 1 72 72 THR CA C 13 58.3 . . 1 . . . . 72 THR CA . 7308 1 298 . 1 1 72 72 THR CB C 13 66.1 . . 1 . . . . 72 THR CB . 7308 1 299 . 1 1 72 72 THR N N 15 111.0 . . 1 . . . . 72 THR N . 7308 1 300 . 1 1 74 74 PRO C C 13 175.0 . . 1 . . . . 74 PRO CO . 7308 1 301 . 1 1 74 74 PRO CA C 13 59.4 . . 1 . . . . 74 PRO CA . 7308 1 302 . 1 1 75 75 ALA H H 1 9.87 . . 1 . . . . 75 ALA HN . 7308 1 303 . 1 1 75 75 ALA C C 13 177.2 . . 1 . . . . 75 ALA CO . 7308 1 304 . 1 1 75 75 ALA CA C 13 53.3 . . 1 . . . . 75 ALA CA . 7308 1 305 . 1 1 75 75 ALA N N 15 128.9 . . 1 . . . . 75 ALA N . 7308 1 306 . 1 1 76 76 SER H H 1 10.19 . . 1 . . . . 76 SER HN . 7308 1 307 . 1 1 76 76 SER C C 13 173.6 . . 1 . . . . 76 SER CO . 7308 1 308 . 1 1 76 76 SER CA C 13 57.3 . . 1 . . . . 76 SER CA . 7308 1 309 . 1 1 76 76 SER CB C 13 67.2 . . 1 . . . . 76 SER CB . 7308 1 310 . 1 1 76 76 SER N N 15 113.7 . . 1 . . . . 76 SER N . 7308 1 311 . 1 1 77 77 PHE H H 1 6.74 . . 1 . . . . 77 PHE HN . 7308 1 312 . 1 1 77 77 PHE C C 13 174.3 . . 1 . . . . 77 PHE CO . 7308 1 313 . 1 1 77 77 PHE CA C 13 58.6 . . 1 . . . . 77 PHE CA . 7308 1 314 . 1 1 77 77 PHE N N 15 124.3 . . 1 . . . . 77 PHE N . 7308 1 315 . 1 1 78 78 LEU H H 1 8.06 . . 1 . . . . 78 LEU HN . 7308 1 316 . 1 1 78 78 LEU C C 13 178.2 . . 1 . . . . 78 LEU CO . 7308 1 317 . 1 1 78 78 LEU CA C 13 54.3 . . 1 . . . . 78 LEU CA . 7308 1 318 . 1 1 78 78 LEU CB C 13 38.3 . . 1 . . . . 78 LEU CB . 7308 1 319 . 1 1 78 78 LEU N N 15 119.2 . . 1 . . . . 78 LEU N . 7308 1 320 . 1 1 79 79 LEU H H 1 8.56 . . 1 . . . . 79 LEU HN . 7308 1 321 . 1 1 79 79 LEU C C 13 175.3 . . 1 . . . . 79 LEU CO . 7308 1 322 . 1 1 79 79 LEU CA C 13 55.3 . . 1 . . . . 79 LEU CA . 7308 1 323 . 1 1 79 79 LEU CB C 13 38.6 . . 1 . . . . 79 LEU CB . 7308 1 324 . 1 1 79 79 LEU N N 15 122.0 . . 1 . . . . 79 LEU N . 7308 1 325 . 1 1 80 80 LYS H H 1 7.57 . . 1 . . . . 80 LYS HN . 7308 1 326 . 1 1 80 80 LYS C C 13 176.1 . . 1 . . . . 80 LYS CO . 7308 1 327 . 1 1 80 80 LYS CA C 13 57.6 . . 1 . . . . 80 LYS CA . 7308 1 328 . 1 1 80 80 LYS N N 15 119.5 . . 1 . . . . 80 LYS N . 7308 1 329 . 1 1 81 81 LYS H H 1 7.33 . . 1 . . . . 81 LYS HN . 7308 1 330 . 1 1 81 81 LYS C C 13 177.3 . . 1 . . . . 81 LYS CO . 7308 1 331 . 1 1 81 81 LYS CA C 13 54.5 . . 1 . . . . 81 LYS CA . 7308 1 332 . 1 1 81 81 LYS CB C 13 27.5 . . 1 . . . . 81 LYS CB . 7308 1 333 . 1 1 81 81 LYS N N 15 116.8 . . 1 . . . . 81 LYS N . 7308 1 334 . 1 1 82 82 ALA H H 1 7.83 . . 1 . . . . 82 ALA HN . 7308 1 335 . 1 1 82 82 ALA C C 13 175.8 . . 1 . . . . 82 ALA CO . 7308 1 336 . 1 1 82 82 ALA CA C 13 51.5 . . 1 . . . . 82 ALA CA . 7308 1 337 . 1 1 82 82 ALA CB C 13 15.0 . . 1 . . . . 82 ALA CB . 7308 1 338 . 1 1 82 82 ALA N N 15 122.8 . . 1 . . . . 82 ALA N . 7308 1 339 . 1 1 83 83 ALA H H 1 7.98 . . 1 . . . . 83 ALA HN . 7308 1 340 . 1 1 83 83 ALA C C 13 175.1 . . 1 . . . . 83 ALA CO . 7308 1 341 . 1 1 83 83 ALA CA C 13 48.8 . . 1 . . . . 83 ALA CA . 7308 1 342 . 1 1 83 83 ALA CB C 13 15.7 . . 1 . . . . 83 ALA CB . 7308 1 343 . 1 1 83 83 ALA N N 15 117.9 . . 1 . . . . 83 ALA N . 7308 1 344 . 1 1 84 84 GLY H H 1 7.75 . . 1 . . . . 84 GLY HN . 7308 1 345 . 1 1 84 84 GLY C C 13 172.3 . . 1 . . . . 84 GLY CO . 7308 1 346 . 1 1 84 84 GLY CA C 13 43.3 . . 1 . . . . 84 GLY CA . 7308 1 347 . 1 1 84 84 GLY N N 15 109.2 . . 1 . . . . 84 GLY N . 7308 1 348 . 1 1 85 85 ILE H H 1 7.67 . . 1 . . . . 85 ILE HN . 7308 1 349 . 1 1 85 85 ILE C C 13 172.2 . . 1 . . . . 85 ILE CO . 7308 1 350 . 1 1 85 85 ILE CA C 13 56.1 . . 1 . . . . 85 ILE CA . 7308 1 351 . 1 1 85 85 ILE CB C 13 37.4 . . 1 . . . . 85 ILE CB . 7308 1 352 . 1 1 85 85 ILE N N 15 111.9 . . 1 . . . . 85 ILE N . 7308 1 353 . 1 1 86 86 GLU H H 1 8.40 . . 1 . . . . 86 GLU HN . 7308 1 354 . 1 1 86 86 GLU C C 13 174.1 . . 1 . . . . 86 GLU CO . 7308 1 355 . 1 1 86 86 GLU CA C 13 53.8 . . 1 . . . . 86 GLU CA . 7308 1 356 . 1 1 86 86 GLU CB C 13 27.4 . . 1 . . . . 86 GLU CB . 7308 1 357 . 1 1 86 86 GLU N N 15 119.0 . . 1 . . . . 86 GLU N . 7308 1 358 . 1 1 87 87 LYS H H 1 7.30 . . 1 . . . . 87 LYS HN . 7308 1 359 . 1 1 87 87 LYS C C 13 173.7 . . 1 . . . . 87 LYS CO . 7308 1 360 . 1 1 87 87 LYS CA C 13 51.2 . . 1 . . . . 87 LYS CA . 7308 1 361 . 1 1 87 87 LYS CB C 13 32.9 . . 1 . . . . 87 LYS CB . 7308 1 362 . 1 1 87 87 LYS N N 15 117.2 . . 1 . . . . 87 LYS N . 7308 1 363 . 1 1 88 88 GLY H H 1 8.96 . . 1 . . . . 88 GLY HN . 7308 1 364 . 1 1 88 88 GLY C C 13 169.7 . . 1 . . . . 88 GLY CO . 7308 1 365 . 1 1 88 88 GLY CA C 13 40.5 . . 1 . . . . 88 GLY CA . 7308 1 366 . 1 1 88 88 GLY N N 15 107.6 . . 1 . . . . 88 GLY N . 7308 1 367 . 1 1 89 89 SER H H 1 7.72 . . 1 . . . . 89 SER HN . 7308 1 368 . 1 1 89 89 SER C C 13 174.5 . . 1 . . . . 89 SER CO . 7308 1 369 . 1 1 89 89 SER CA C 13 54.9 . . 1 . . . . 89 SER CA . 7308 1 370 . 1 1 89 89 SER CB C 13 62.2 . . 1 . . . . 89 SER CB . 7308 1 371 . 1 1 89 89 SER N N 15 109.8 . . 1 . . . . 89 SER N . 7308 1 372 . 1 1 90 90 SER H H 1 8.64 . . 1 . . . . 90 SER HN . 7308 1 373 . 1 1 90 90 SER C C 13 172.5 . . 1 . . . . 90 SER CO . 7308 1 374 . 1 1 90 90 SER CA C 13 57.5 . . 1 . . . . 90 SER CA . 7308 1 375 . 1 1 90 90 SER CB C 13 62.4 . . 1 . . . . 90 SER CB . 7308 1 376 . 1 1 90 90 SER N N 15 121.9 . . 1 . . . . 90 SER N . 7308 1 377 . 1 1 91 91 GLU H H 1 8.07 . . 1 . . . . 91 GLU HN . 7308 1 378 . 1 1 91 91 GLU CA C 13 50.3 . . 1 . . . . 91 GLU CA . 7308 1 379 . 1 1 91 91 GLU CB C 13 28.6 . . 1 . . . . 91 GLU CB . 7308 1 380 . 1 1 91 91 GLU N N 15 120.1 . . 1 . . . . 91 GLU N . 7308 1 381 . 1 1 92 92 PRO C C 13 171.7 . . 1 . . . . 92 PRO CO . 7308 1 382 . 1 1 93 93 LYS H H 1 8.71 . . 1 . . . . 93 LYS HN . 7308 1 383 . 1 1 93 93 LYS C C 13 174.4 . . 1 . . . . 93 LYS CO . 7308 1 384 . 1 1 93 93 LYS CA C 13 52.4 . . 1 . . . . 93 LYS CA . 7308 1 385 . 1 1 93 93 LYS CB C 13 30.9 . . 1 . . . . 93 LYS CB . 7308 1 386 . 1 1 93 93 LYS N N 15 128.4 . . 1 . . . . 93 LYS N . 7308 1 387 . 1 1 94 94 ARG H H 1 7.88 . . 1 . . . . 94 ARG HN . 7308 1 388 . 1 1 94 94 ARG C C 13 174.1 . . 1 . . . . 94 ARG CO . 7308 1 389 . 1 1 94 94 ARG CA C 13 54.8 . . 1 . . . . 94 ARG CA . 7308 1 390 . 1 1 94 94 ARG CB C 13 27.8 . . 1 . . . . 94 ARG CB . 7308 1 391 . 1 1 94 94 ARG N N 15 119.5 . . 1 . . . . 94 ARG N . 7308 1 392 . 1 1 95 95 LYS H H 1 8.57 . . 1 . . . . 95 LYS HN . 7308 1 393 . 1 1 95 95 LYS C C 13 171.9 . . 1 . . . . 95 LYS CO . 7308 1 394 . 1 1 95 95 LYS CA C 13 52.1 . . 1 . . . . 95 LYS CA . 7308 1 395 . 1 1 95 95 LYS CB C 13 30.1 . . 1 . . . . 95 LYS CB . 7308 1 396 . 1 1 95 95 LYS N N 15 120.3 . . 1 . . . . 95 LYS N . 7308 1 397 . 1 1 96 96 ILE H H 1 8.67 . . 1 . . . . 96 ILE HN . 7308 1 398 . 1 1 96 96 ILE C C 13 175.6 . . 1 . . . . 96 ILE CO . 7308 1 399 . 1 1 96 96 ILE CA C 13 55.2 . . 1 . . . . 96 ILE CA . 7308 1 400 . 1 1 96 96 ILE CB C 13 32.5 . . 1 . . . . 96 ILE CB . 7308 1 401 . 1 1 96 96 ILE N N 15 129.3 . . 1 . . . . 96 ILE N . 7308 1 402 . 1 1 97 97 VAL H H 1 9.07 . . 1 . . . . 97 VAL HN . 7308 1 403 . 1 1 97 97 VAL C C 13 172.8 . . 1 . . . . 97 VAL CO . 7308 1 404 . 1 1 97 97 VAL CA C 13 57.7 . . 1 . . . . 97 VAL CA . 7308 1 405 . 1 1 97 97 VAL N N 15 119.5 . . 1 . . . . 97 VAL N . 7308 1 406 . 1 1 98 98 GLY H H 1 7.51 . . 1 . . . . 98 GLY HN . 7308 1 407 . 1 1 98 98 GLY C C 13 167.1 . . 1 . . . . 98 GLY CO . 7308 1 408 . 1 1 98 98 GLY CA C 13 42.0 . . 1 . . . . 98 GLY CA . 7308 1 409 . 1 1 98 98 GLY N N 15 108.0 . . 1 . . . . 98 GLY N . 7308 1 410 . 1 1 99 99 LYS H H 1 8.75 . . 1 . . . . 99 LYS HN . 7308 1 411 . 1 1 99 99 LYS C C 13 172.1 . . 1 . . . . 99 LYS CO . 7308 1 412 . 1 1 99 99 LYS CA C 13 51.5 . . 1 . . . . 99 LYS CA . 7308 1 413 . 1 1 99 99 LYS CB C 13 32.7 . . 1 . . . . 99 LYS CB . 7308 1 414 . 1 1 99 99 LYS N N 15 119.0 . . 1 . . . . 99 LYS N . 7308 1 415 . 1 1 100 100 VAL H H 1 8.51 . . 1 . . . . 100 VAL HN . 7308 1 416 . 1 1 100 100 VAL C C 13 171.8 . . 1 . . . . 100 VAL CO . 7308 1 417 . 1 1 100 100 VAL CA C 13 55.2 . . 1 . . . . 100 VAL CA . 7308 1 418 . 1 1 100 100 VAL CB C 13 32.2 . . 1 . . . . 100 VAL CB . 7308 1 419 . 1 1 100 100 VAL N N 15 113.7 . . 1 . . . . 100 VAL N . 7308 1 420 . 1 1 101 101 THR H H 1 8.85 . . 1 . . . . 101 THR HN . 7308 1 421 . 1 1 101 101 THR C C 13 174.7 . . 1 . . . . 101 THR CO . 7308 1 422 . 1 1 101 101 THR CA C 13 56.7 . . 1 . . . . 101 THR CA . 7308 1 423 . 1 1 101 101 THR CB C 13 68.7 . . 1 . . . . 101 THR CB . 7308 1 424 . 1 1 101 101 THR N N 15 112.2 . . 1 . . . . 101 THR N . 7308 1 425 . 1 1 102 102 ARG H H 1 8.55 . . 1 . . . . 102 ARG HN . 7308 1 426 . 1 1 102 102 ARG C C 13 176.2 . . 1 . . . . 102 ARG CO . 7308 1 427 . 1 1 102 102 ARG CA C 13 56.7 . . 1 . . . . 102 ARG CA . 7308 1 428 . 1 1 102 102 ARG CB C 13 25.5 . . 1 . . . . 102 ARG CB . 7308 1 429 . 1 1 102 102 ARG N N 15 121.7 . . 1 . . . . 102 ARG N . 7308 1 430 . 1 1 103 103 LYS H H 1 8.16 . . 1 . . . . 103 LYS HN . 7308 1 431 . 1 1 103 103 LYS C C 13 176.5 . . 1 . . . . 103 LYS CO . 7308 1 432 . 1 1 103 103 LYS CA C 13 55.5 . . 1 . . . . 103 LYS CA . 7308 1 433 . 1 1 103 103 LYS CB C 13 27.9 . . 1 . . . . 103 LYS CB . 7308 1 434 . 1 1 103 103 LYS N N 15 120.4 . . 1 . . . . 103 LYS N . 7308 1 435 . 1 1 104 104 GLN H H 1 7.73 . . 1 . . . . 104 GLN HN . 7308 1 436 . 1 1 104 104 GLN C C 13 176.9 . . 1 . . . . 104 GLN CO . 7308 1 437 . 1 1 104 104 GLN CA C 13 56.4 . . 1 . . . . 104 GLN CA . 7308 1 438 . 1 1 104 104 GLN N N 15 119.9 . . 1 . . . . 104 GLN N . 7308 1 439 . 1 1 105 105 ILE H H 1 8.04 . . 1 . . . . 105 ILE HN . 7308 1 440 . 1 1 105 105 ILE C C 13 174.8 . . 1 . . . . 105 ILE CO . 7308 1 441 . 1 1 105 105 ILE CA C 13 59.8 . . 1 . . . . 105 ILE CA . 7308 1 442 . 1 1 105 105 ILE CB C 13 30.6 . . 1 . . . . 105 ILE CB . 7308 1 443 . 1 1 105 105 ILE N N 15 120.3 . . 1 . . . . 105 ILE N . 7308 1 444 . 1 1 106 106 GLU H H 1 8.34 . . 1 . . . . 106 GLU HN . 7308 1 445 . 1 1 106 106 GLU C C 13 175.0 . . 1 . . . . 106 GLU CO . 7308 1 446 . 1 1 106 106 GLU CA C 13 57.1 . . 1 . . . . 106 GLU CA . 7308 1 447 . 1 1 106 106 GLU CB C 13 26.2 . . 1 . . . . 106 GLU CB . 7308 1 448 . 1 1 106 106 GLU N N 15 122.7 . . 1 . . . . 106 GLU N . 7308 1 449 . 1 1 107 107 GLU H H 1 7.84 . . 1 . . . . 107 GLU HN . 7308 1 450 . 1 1 107 107 GLU C C 13 177.4 . . 1 . . . . 107 GLU CO . 7308 1 451 . 1 1 107 107 GLU CA C 13 56.3 . . 1 . . . . 107 GLU CA . 7308 1 452 . 1 1 107 107 GLU CB C 13 26.0 . . 1 . . . . 107 GLU CB . 7308 1 453 . 1 1 107 107 GLU N N 15 118.5 . . 1 . . . . 107 GLU N . 7308 1 454 . 1 1 108 108 ILE H H 1 8.18 . . 1 . . . . 108 ILE HN . 7308 1 455 . 1 1 108 108 ILE C C 13 174.8 . . 1 . . . . 108 ILE CO . 7308 1 456 . 1 1 108 108 ILE CA C 13 63.1 . . 1 . . . . 108 ILE CA . 7308 1 457 . 1 1 108 108 ILE CB C 13 34.7 . . 1 . . . . 108 ILE CB . 7308 1 458 . 1 1 108 108 ILE N N 15 122.4 . . 1 . . . . 108 ILE N . 7308 1 459 . 1 1 109 109 ALA H H 1 8.81 . . 1 . . . . 109 ALA HN . 7308 1 460 . 1 1 109 109 ALA C C 13 176.0 . . 1 . . . . 109 ALA CO . 7308 1 461 . 1 1 109 109 ALA CA C 13 52.6 . . 1 . . . . 109 ALA CA . 7308 1 462 . 1 1 109 109 ALA CB C 13 14.7 . . 1 . . . . 109 ALA CB . 7308 1 463 . 1 1 109 109 ALA N N 15 123.1 . . 1 . . . . 109 ALA N . 7308 1 464 . 1 1 110 110 LYS H H 1 8.21 . . 1 . . . . 110 LYS HN . 7308 1 465 . 1 1 110 110 LYS C C 13 177.3 . . 1 . . . . 110 LYS CO . 7308 1 466 . 1 1 110 110 LYS CA C 13 57.4 . . 1 . . . . 110 LYS CA . 7308 1 467 . 1 1 110 110 LYS CB C 13 28.9 . . 1 . . . . 110 LYS CB . 7308 1 468 . 1 1 110 110 LYS N N 15 115.5 . . 1 . . . . 110 LYS N . 7308 1 469 . 1 1 111 111 THR H H 1 8.00 . . 1 . . . . 111 THR HN . 7308 1 470 . 1 1 111 111 THR C C 13 172.8 . . 1 . . . . 111 THR CO . 7308 1 471 . 1 1 111 111 THR CA C 13 63.8 . . 1 . . . . 111 THR CA . 7308 1 472 . 1 1 111 111 THR CB C 13 65.4 . . 1 . . . . 111 THR CB . 7308 1 473 . 1 1 111 111 THR N N 15 118.1 . . 1 . . . . 111 THR N . 7308 1 474 . 1 1 112 112 LYS H H 1 8.11 . . 1 . . . . 112 LYS HN . 7308 1 475 . 1 1 112 112 LYS C C 13 174.0 . . 1 . . . . 112 LYS CO . 7308 1 476 . 1 1 112 112 LYS CA C 13 53.0 . . 1 . . . . 112 LYS CA . 7308 1 477 . 1 1 112 112 LYS N N 15 115.4 . . 1 . . . . 112 LYS N . 7308 1 478 . 1 1 113 113 MET H H 1 7.43 . . 1 . . . . 113 MET HN . 7308 1 479 . 1 1 113 113 MET CA C 13 56.7 . . 1 . . . . 113 MET CA . 7308 1 480 . 1 1 113 113 MET CB C 13 26.4 . . 1 . . . . 113 MET CB . 7308 1 481 . 1 1 113 113 MET N N 15 121.1 . . 1 . . . . 113 MET N . 7308 1 482 . 1 1 114 114 PRO C C 13 174.8 . . 1 . . . . 114 PRO CO . 7308 1 483 . 1 1 114 114 PRO CA C 13 63.2 . . 1 . . . . 114 PRO CA . 7308 1 484 . 1 1 115 115 ASP H H 1 8.42 . . 1 . . . . 115 ASP HN . 7308 1 485 . 1 1 115 115 ASP C C 13 172.5 . . 1 . . . . 115 ASP CO . 7308 1 486 . 1 1 115 115 ASP CA C 13 51.4 . . 1 . . . . 115 ASP CA . 7308 1 487 . 1 1 115 115 ASP CB C 13 39.6 . . 1 . . . . 115 ASP CB . 7308 1 488 . 1 1 115 115 ASP N N 15 114.5 . . 1 . . . . 115 ASP N . 7308 1 489 . 1 1 116 116 LEU H H 1 7.72 . . 1 . . . . 116 LEU HN . 7308 1 490 . 1 1 116 116 LEU C C 13 173.8 . . 1 . . . . 116 LEU CO . 7308 1 491 . 1 1 116 116 LEU CA C 13 49.8 . . 1 . . . . 116 LEU CA . 7308 1 492 . 1 1 116 116 LEU CB C 13 40.5 . . 1 . . . . 116 LEU CB . 7308 1 493 . 1 1 116 116 LEU N N 15 117.8 . . 1 . . . . 116 LEU N . 7308 1 494 . 1 1 117 117 ASN H H 1 7.72 . . 1 . . . . 117 ASN HN . 7308 1 495 . 1 1 117 117 ASN C C 13 172.2 . . 1 . . . . 117 ASN CO . 7308 1 496 . 1 1 117 117 ASN CA C 13 48.5 . . 1 . . . . 117 ASN CA . 7308 1 497 . 1 1 117 117 ASN CB C 13 34.3 . . 1 . . . . 117 ASN CB . 7308 1 498 . 1 1 117 117 ASN N N 15 116.8 . . 1 . . . . 117 ASN N . 7308 1 499 . 1 1 118 118 ALA H H 1 6.11 . . 1 . . . . 118 ALA HN . 7308 1 500 . 1 1 118 118 ALA C C 13 174.3 . . 1 . . . . 118 ALA CO . 7308 1 501 . 1 1 118 118 ALA N N 15 119.8 . . 1 . . . . 118 ALA N . 7308 1 502 . 1 1 119 119 ASN H H 1 8.94 . . 1 . . . . 119 ASN HN . 7308 1 503 . 1 1 119 119 ASN C C 13 171.8 . . 1 . . . . 119 ASN CO . 7308 1 504 . 1 1 119 119 ASN CA C 13 49.0 . . 1 . . . . 119 ASN CA . 7308 1 505 . 1 1 119 119 ASN CB C 13 35.6 . . 1 . . . . 119 ASN CB . 7308 1 506 . 1 1 119 119 ASN N N 15 117.1 . . 1 . . . . 119 ASN N . 7308 1 507 . 1 1 120 120 SER H H 1 7.22 . . 1 . . . . 120 SER HN . 7308 1 508 . 1 1 120 120 SER C C 13 171.3 . . 1 . . . . 120 SER CO . 7308 1 509 . 1 1 120 120 SER CA C 13 53.6 . . 1 . . . . 120 SER CA . 7308 1 510 . 1 1 120 120 SER CB C 13 63.0 . . 1 . . . . 120 SER CB . 7308 1 511 . 1 1 120 120 SER N N 15 111.3 . . 1 . . . . 120 SER N . 7308 1 512 . 1 1 121 121 LEU H H 1 8.90 . . 1 . . . . 121 LEU HN . 7308 1 513 . 1 1 121 121 LEU C C 13 175.6 . . 1 . . . . 121 LEU CO . 7308 1 514 . 1 1 121 121 LEU CA C 13 54.5 . . 1 . . . . 121 LEU CA . 7308 1 515 . 1 1 121 121 LEU CB C 13 37.5 . . 1 . . . . 121 LEU CB . 7308 1 516 . 1 1 121 121 LEU N N 15 124.9 . . 1 . . . . 121 LEU N . 7308 1 517 . 1 1 122 122 GLU H H 1 8.86 . . 1 . . . . 122 GLU HN . 7308 1 518 . 1 1 122 122 GLU C C 13 176.5 . . 1 . . . . 122 GLU CO . 7308 1 519 . 1 1 122 122 GLU CA C 13 57.3 . . 1 . . . . 122 GLU CA . 7308 1 520 . 1 1 122 122 GLU CB C 13 25.0 . . 1 . . . . 122 GLU CB . 7308 1 521 . 1 1 122 122 GLU N N 15 119.4 . . 1 . . . . 122 GLU N . 7308 1 522 . 1 1 123 123 ALA H H 1 7.52 . . 1 . . . . 123 ALA HN . 7308 1 523 . 1 1 123 123 ALA C C 13 176.5 . . 1 . . . . 123 ALA CO . 7308 1 524 . 1 1 123 123 ALA CA C 13 51.8 . . 1 . . . . 123 ALA CA . 7308 1 525 . 1 1 123 123 ALA N N 15 121.6 . . 1 . . . . 123 ALA N . 7308 1 526 . 1 1 124 124 ALA H H 1 7.78 . . 1 . . . . 124 ALA HN . 7308 1 527 . 1 1 124 124 ALA C C 13 176.8 . . 1 . . . . 124 ALA CO . 7308 1 528 . 1 1 124 124 ALA CA C 13 51.8 . . 1 . . . . 124 ALA CA . 7308 1 529 . 1 1 124 124 ALA CB C 13 16.4 . . 1 . . . . 124 ALA CB . 7308 1 530 . 1 1 124 124 ALA N N 15 120.3 . . 1 . . . . 124 ALA N . 7308 1 531 . 1 1 125 125 MET H H 1 8.55 . . 1 . . . . 125 MET HN . 7308 1 532 . 1 1 125 125 MET C C 13 175.4 . . 1 . . . . 125 MET CO . 7308 1 533 . 1 1 125 125 MET CA C 13 57.4 . . 1 . . . . 125 MET CA . 7308 1 534 . 1 1 125 125 MET N N 15 116.9 . . 1 . . . . 125 MET N . 7308 1 535 . 1 1 126 126 LYS H H 1 7.27 . . 1 . . . . 126 LYS HN . 7308 1 536 . 1 1 126 126 LYS C C 13 176.9 . . 1 . . . . 126 LYS CO . 7308 1 537 . 1 1 126 126 LYS CA C 13 57.3 . . 1 . . . . 126 LYS CA . 7308 1 538 . 1 1 126 126 LYS CB C 13 28.9 . . 1 . . . . 126 LYS CB . 7308 1 539 . 1 1 126 126 LYS N N 15 119.3 . . 1 . . . . 126 LYS N . 7308 1 540 . 1 1 127 127 ILE H H 1 7.53 . . 1 . . . . 127 ILE HN . 7308 1 541 . 1 1 127 127 ILE C C 13 174.3 . . 1 . . . . 127 ILE CO . 7308 1 542 . 1 1 127 127 ILE CA C 13 62.9 . . 1 . . . . 127 ILE CA . 7308 1 543 . 1 1 127 127 ILE CB C 13 35.2 . . 1 . . . . 127 ILE CB . 7308 1 544 . 1 1 127 127 ILE N N 15 121.7 . . 1 . . . . 127 ILE N . 7308 1 545 . 1 1 128 128 ILE H H 1 7.90 . . 1 . . . . 128 ILE HN . 7308 1 546 . 1 1 128 128 ILE C C 13 177.0 . . 1 . . . . 128 ILE CO . 7308 1 547 . 1 1 128 128 ILE CA C 13 58.9 . . 1 . . . . 128 ILE CA . 7308 1 548 . 1 1 128 128 ILE CB C 13 28.3 . . 1 . . . . 128 ILE CB . 7308 1 549 . 1 1 128 128 ILE N N 15 119.4 . . 1 . . . . 128 ILE N . 7308 1 550 . 1 1 129 129 GLU H H 1 8.78 . . 1 . . . . 129 GLU HN . 7308 1 551 . 1 1 129 129 GLU C C 13 175.8 . . 1 . . . . 129 GLU CO . 7308 1 552 . 1 1 129 129 GLU CA C 13 57.1 . . 1 . . . . 129 GLU CA . 7308 1 553 . 1 1 129 129 GLU CB C 13 25.2 . . 1 . . . . 129 GLU CB . 7308 1 554 . 1 1 129 129 GLU N N 15 121.0 . . 1 . . . . 129 GLU N . 7308 1 555 . 1 1 130 130 GLY H H 1 7.91 . . 1 . . . . 130 GLY HN . 7308 1 556 . 1 1 130 130 GLY C C 13 175.9 . . 1 . . . . 130 GLY CO . 7308 1 557 . 1 1 130 130 GLY CA C 13 44.5 . . 1 . . . . 130 GLY CA . 7308 1 558 . 1 1 130 130 GLY N N 15 108.3 . . 1 . . . . 130 GLY N . 7308 1 559 . 1 1 131 131 THR H H 1 7.70 . . 1 . . . . 131 THR HN . 7308 1 560 . 1 1 131 131 THR C C 13 175.6 . . 1 . . . . 131 THR CO . 7308 1 561 . 1 1 131 131 THR CA C 13 64.0 . . 1 . . . . 131 THR CA . 7308 1 562 . 1 1 131 131 THR N N 15 122.4 . . 1 . . . . 131 THR N . 7308 1 563 . 1 1 132 132 ALA H H 1 8.23 . . 1 . . . . 132 ALA HN . 7308 1 564 . 1 1 132 132 ALA C C 13 176.4 . . 1 . . . . 132 ALA CO . 7308 1 565 . 1 1 132 132 ALA CA C 13 54.1 . . 1 . . . . 132 ALA CA . 7308 1 566 . 1 1 132 132 ALA CB C 13 12.0 . . 1 . . . . 132 ALA CB . 7308 1 567 . 1 1 132 132 ALA N N 15 129.9 . . 1 . . . . 132 ALA N . 7308 1 568 . 1 1 133 133 LYS H H 1 8.08 . . 1 . . . . 133 LYS HN . 7308 1 569 . 1 1 133 133 LYS C C 13 176.2 . . 1 . . . . 133 LYS CO . 7308 1 570 . 1 1 133 133 LYS CA C 13 56.3 . . 1 . . . . 133 LYS CA . 7308 1 571 . 1 1 133 133 LYS CB C 13 29.2 . . 1 . . . . 133 LYS CB . 7308 1 572 . 1 1 133 133 LYS N N 15 116.9 . . 1 . . . . 133 LYS N . 7308 1 573 . 1 1 134 134 SER H H 1 7.37 . . 1 . . . . 134 SER HN . 7308 1 574 . 1 1 134 134 SER C C 13 170.3 . . 1 . . . . 134 SER CO . 7308 1 575 . 1 1 134 134 SER CA C 13 57.3 . . 1 . . . . 134 SER CA . 7308 1 576 . 1 1 134 134 SER N N 15 116.5 . . 1 . . . . 134 SER N . 7308 1 577 . 1 1 135 135 MET H H 1 7.30 . . 1 . . . . 135 MET HN . 7308 1 578 . 1 1 135 135 MET C C 13 173.8 . . 1 . . . . 135 MET CO . 7308 1 579 . 1 1 135 135 MET CA C 13 51.7 . . 1 . . . . 135 MET CA . 7308 1 580 . 1 1 135 135 MET N N 15 112.8 . . 1 . . . . 135 MET N . 7308 1 581 . 1 1 136 136 GLY H H 1 7.78 . . 1 . . . . 136 GLY HN . 7308 1 582 . 1 1 136 136 GLY C C 13 170.2 . . 1 . . . . 136 GLY CO . 7308 1 583 . 1 1 136 136 GLY CA C 13 43.9 . . 1 . . . . 136 GLY CA . 7308 1 584 . 1 1 136 136 GLY N N 15 108.4 . . 1 . . . . 136 GLY N . 7308 1 585 . 1 1 137 137 ILE H H 1 7.28 . . 1 . . . . 137 ILE HN . 7308 1 586 . 1 1 137 137 ILE C C 13 172.4 . . 1 . . . . 137 ILE CO . 7308 1 587 . 1 1 137 137 ILE CA C 13 56.3 . . 1 . . . . 137 ILE CA . 7308 1 588 . 1 1 137 137 ILE CB C 13 36.1 . . 1 . . . . 137 ILE CB . 7308 1 589 . 1 1 137 137 ILE N N 15 118.8 . . 1 . . . . 137 ILE N . 7308 1 590 . 1 1 138 138 GLU H H 1 8.33 . . 1 . . . . 138 GLU HN . 7308 1 591 . 1 1 138 138 GLU C C 13 171.6 . . 1 . . . . 138 GLU CO . 7308 1 592 . 1 1 138 138 GLU CA C 13 51.8 . . 1 . . . . 138 GLU CA . 7308 1 593 . 1 1 138 138 GLU CB C 13 28.2 . . 1 . . . . 138 GLU CB . 7308 1 594 . 1 1 138 138 GLU N N 15 128.5 . . 1 . . . . 138 GLU N . 7308 1 595 . 1 1 139 139 VAL H H 1 8.20 . . 1 . . . . 139 VAL HN . 7308 1 596 . 1 1 139 139 VAL C C 13 174.0 . . 1 . . . . 139 VAL CO . 7308 1 597 . 1 1 139 139 VAL CA C 13 58.2 . . 1 . . . . 139 VAL CA . 7308 1 598 . 1 1 139 139 VAL CB C 13 28.2 . . 1 . . . . 139 VAL CB . 7308 1 599 . 1 1 139 139 VAL N N 15 124.4 . . 1 . . . . 139 VAL N . 7308 1 600 . 1 1 140 140 VAL H H 1 8.81 . . 1 . . . . 140 VAL HN . 7308 1 601 . 1 1 140 140 VAL C C 13 171.7 . . 1 . . . . 140 VAL CO . 7308 1 602 . 1 1 140 140 VAL CA C 13 56.9 . . 1 . . . . 140 VAL CA . 7308 1 603 . 1 1 140 140 VAL CB C 13 30.6 . . 1 . . . . 140 VAL CB . 7308 1 604 . 1 1 140 140 VAL N N 15 125.2 . . 1 . . . . 140 VAL N . 7308 1 605 . 1 1 141 141 ASP H H 1 7.90 . . 1 . . . . 141 ASP HN . 7308 1 606 . 1 1 141 141 ASP CA C 13 53.9 . . 1 . . . . 141 ASP CA . 7308 1 607 . 1 1 141 141 ASP CB C 13 38.3 . . 1 . . . . 141 ASP CB . 7308 1 608 . 1 1 141 141 ASP N N 15 125.9 . . 1 . . . . 141 ASP N . 7308 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_LRT _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_LRT _RDC_list.Entry_ID 7308 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $25C _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details L11+RNA+thiostrepton _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 5 'IPAP (1H,15N)HSQC' 1 $L11+RNA+thiostrepton isotropic 7308 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHNN . 1 1 3 3 LYS H H 1 . . 1 1 3 3 LYS N N 15 . 2.80 . . 2 . . . . . . . . . . . 7308 1 2 1DHNN . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS N N 15 . -4.62 . . 2 . . . . . . . . . . . 7308 1 3 1DHNN . 1 1 6 6 ALA H H 1 . . 1 1 6 6 ALA N N 15 . 0.61 . . 2 . . . . . . . . . . . 7308 1 4 1DHNN . 1 1 7 7 ALA H H 1 . . 1 1 7 7 ALA N N 15 . -6.08 . . 2 . . . . . . . . . . . 7308 1 5 1DHNN . 1 1 8 8 GLN H H 1 . . 1 1 8 8 GLN N N 15 . -6.20 . . 2 . . . . . . . . . . . 7308 1 6 1DHNN . 1 1 9 9 ILE H H 1 . . 1 1 9 9 ILE N N 15 . -11.12 . . 2 . . . . . . . . . . . 7308 1 7 1DHNN . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS N N 15 . -4.50 . . 2 . . . . . . . . . . . 7308 1 8 1DHNN . 1 1 11 11 LEU H H 1 . . 1 1 11 11 LEU N N 15 . -1.82 . . 2 . . . . . . . . . . . 7308 1 9 1DHNN . 1 1 12 12 GLN H H 1 . . 1 1 12 12 GLN N N 15 . 3.71 . . 2 . . . . . . . . . . . 7308 1 10 1DHNN . 1 1 13 13 LEU H H 1 . . 1 1 13 13 LEU N N 15 . 4.80 . . 2 . . . . . . . . . . . 7308 1 11 1DHNN . 1 1 15 15 ALA H H 1 . . 1 1 15 15 ALA N N 15 . -13.43 . . 2 . . . . . . . . . . . 7308 1 12 1DHNN . 1 1 16 16 GLY H H 1 . . 1 1 16 16 GLY N N 15 . 10.52 . . 2 . . . . . . . . . . . 7308 1 13 1DHNN . 1 1 17 17 LYS H H 1 . . 1 1 17 17 LYS N N 15 . -2.73 . . 2 . . . . . . . . . . . 7308 1 14 1DHNN . 1 1 18 18 ALA H H 1 . . 1 1 18 18 ALA N N 15 . -5.78 . . 2 . . . . . . . . . . . 7308 1 15 1DHNN . 1 1 19 19 THR H H 1 . . 1 1 19 19 THR N N 15 . -11.74 . . 2 . . . . . . . . . . . 7308 1 16 1DHNN . 1 1 21 21 ALA H H 1 . . 1 1 21 21 ALA N N 15 . 3.23 . . 2 . . . . . . . . . . . 7308 1 17 1DHNN . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL N N 15 . 18.48 . . 2 . . . . . . . . . . . 7308 1 18 1DHNN . 1 1 25 25 GLY H H 1 . . 1 1 25 25 GLY N N 15 . 7.11 . . 2 . . . . . . . . . . . 7308 1 19 1DHNN . 1 1 27 27 ALA H H 1 . . 1 1 27 27 ALA N N 15 . 10.58 . . 2 . . . . . . . . . . . 7308 1 20 1DHNN . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU N N 15 . 13.86 . . 2 . . . . . . . . . . . 7308 1 21 1DHNN . 1 1 29 29 GLY H H 1 . . 1 1 29 29 GLY N N 15 . 0.43 . . 2 . . . . . . . . . . . 7308 1 22 1DHNN . 1 1 31 31 HIS H H 1 . . 1 1 31 31 HIS N N 15 . 10.70 . . 2 . . . . . . . . . . . 7308 1 23 1DHNN . 1 1 32 32 GLY H H 1 . . 1 1 32 32 GLY N N 15 . -4.68 . . 2 . . . . . . . . . . . 7308 1 24 1DHNN . 1 1 33 33 VAL H H 1 . . 1 1 33 33 VAL N N 15 . -21.03 . . 2 . . . . . . . . . . . 7308 1 25 1DHNN . 1 1 34 34 ASN H H 1 . . 1 1 34 34 ASN N N 15 . 6.39 . . 2 . . . . . . . . . . . 7308 1 26 1DHNN . 1 1 35 35 ILE H H 1 . . 1 1 35 35 ILE N N 15 . 5.11 . . 2 . . . . . . . . . . . 7308 1 27 1DHNN . 1 1 36 36 MET H H 1 . . 1 1 36 36 MET N N 15 . -1.77 . . 2 . . . . . . . . . . . 7308 1 28 1DHNN . 1 1 37 37 GLU H H 1 . . 1 1 37 37 GLU N N 15 . 5.04 . . 2 . . . . . . . . . . . 7308 1 29 1DHNN . 1 1 39 39 CYS H H 1 . . 1 1 39 39 CYS N N 15 . 0.24 . . 2 . . . . . . . . . . . 7308 1 30 1DHNN . 1 1 41 41 ARG H H 1 . . 1 1 41 41 ARG N N 15 . 4.07 . . 2 . . . . . . . . . . . 7308 1 31 1DHNN . 1 1 42 42 PHE H H 1 . . 1 1 42 42 PHE N N 15 . 1.70 . . 2 . . . . . . . . . . . 7308 1 32 1DHNN . 1 1 43 43 ASN H H 1 . . 1 1 43 43 ASN N N 15 . 2.74 . . 2 . . . . . . . . . . . 7308 1 33 1DHNN . 1 1 44 44 ALA H H 1 . . 1 1 44 44 ALA N N 15 . 5.72 . . 2 . . . . . . . . . . . 7308 1 34 1DHNN . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . -2.79 . . 2 . . . . . . . . . . . 7308 1 35 1DHNN . 1 1 46 46 THR H H 1 . . 1 1 46 46 THR N N 15 . 4.61 . . 2 . . . . . . . . . . . 7308 1 36 1DHNN . 1 1 47 47 ALA H H 1 . . 1 1 47 47 ALA N N 15 . -7.18 . . 2 . . . . . . . . . . . 7308 1 37 1DHNN . 1 1 48 48 ASP H H 1 . . 1 1 48 48 ASP N N 15 . 4.75 . . 2 . . . . . . . . . . . 7308 1 38 1DHNN . 1 1 49 49 LYS H H 1 . . 1 1 49 49 LYS N N 15 . 0.55 . . 2 . . . . . . . . . . . 7308 1 39 1DHNN . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA N N 15 . -13.99 . . 2 . . . . . . . . . . . 7308 1 40 1DHNN . 1 1 51 51 GLY H H 1 . . 1 1 51 51 GLY N N 15 . 1.21 . . 2 . . . . . . . . . . . 7308 1 41 1DHNN . 1 1 52 52 MET H H 1 . . 1 1 52 52 MET N N 15 . -19.46 . . 2 . . . . . . . . . . . 7308 1 42 1DHNN . 1 1 56 56 VAL H H 1 . . 1 1 56 56 VAL N N 15 . -1.10 . . 2 . . . . . . . . . . . 7308 1 43 1DHNN . 1 1 57 57 VAL H H 1 . . 1 1 57 57 VAL N N 15 . -6.39 . . 2 . . . . . . . . . . . 7308 1 44 1DHNN . 1 1 58 58 ILE H H 1 . . 1 1 58 58 ILE N N 15 . -9.96 . . 2 . . . . . . . . . . . 7308 1 45 1DHNN . 1 1 59 59 THR H H 1 . . 1 1 59 59 THR N N 15 . -6.99 . . 2 . . . . . . . . . . . 7308 1 46 1DHNN . 1 1 61 61 TYR H H 1 . . 1 1 61 61 TYR N N 15 . 4.14 . . 2 . . . . . . . . . . . 7308 1 47 1DHNN . 1 1 63 63 ASP H H 1 . . 1 1 63 63 ASP N N 15 . 4.69 . . 2 . . . . . . . . . . . 7308 1 48 1DHNN . 1 1 64 64 LYS H H 1 . . 1 1 64 64 LYS N N 15 . -3.65 . . 2 . . . . . . . . . . . 7308 1 49 1DHNN . 1 1 65 65 SER H H 1 . . 1 1 65 65 SER N N 15 . 12.21 . . 2 . . . . . . . . . . . 7308 1 50 1DHNN . 1 1 66 66 PHE H H 1 . . 1 1 66 66 PHE N N 15 . -2.80 . . 2 . . . . . . . . . . . 7308 1 51 1DHNN . 1 1 67 67 THR H H 1 . . 1 1 67 67 THR N N 15 . -8.57 . . 2 . . . . . . . . . . . 7308 1 52 1DHNN . 1 1 68 68 PHE H H 1 . . 1 1 68 68 PHE N N 15 . -7.23 . . 2 . . . . . . . . . . . 7308 1 53 1DHNN . 1 1 69 69 ILE H H 1 . . 1 1 69 69 ILE N N 15 . -7.73 . . 2 . . . . . . . . . . . 7308 1 54 1DHNN . 1 1 70 70 ILE H H 1 . . 1 1 70 70 ILE N N 15 . -4.99 . . 2 . . . . . . . . . . . 7308 1 55 1DHNN . 1 1 71 71 LYS H H 1 . . 1 1 71 71 LYS N N 15 . 6.75 . . 2 . . . . . . . . . . . 7308 1 56 1DHNN . 1 1 72 72 THR H H 1 . . 1 1 72 72 THR N N 15 . 3.46 . . 2 . . . . . . . . . . . 7308 1 57 1DHNN . 1 1 75 75 ALA H H 1 . . 1 1 75 75 ALA N N 15 . 12.89 . . 2 . . . . . . . . . . . 7308 1 58 1DHNN . 1 1 76 76 SER H H 1 . . 1 1 76 76 SER N N 15 . 9.31 . . 2 . . . . . . . . . . . 7308 1 59 1DHNN . 1 1 77 77 PHE H H 1 . . 1 1 77 77 PHE N N 15 . 5.53 . . 2 . . . . . . . . . . . 7308 1 60 1DHNN . 1 1 78 78 LEU H H 1 . . 1 1 78 78 LEU N N 15 . 9.12 . . 2 . . . . . . . . . . . 7308 1 61 1DHNN . 1 1 79 79 LEU H H 1 . . 1 1 79 79 LEU N N 15 . 9.49 . . 2 . . . . . . . . . . . 7308 1 62 1DHNN . 1 1 80 80 LYS H H 1 . . 1 1 80 80 LYS N N 15 . -2.31 . . 2 . . . . . . . . . . . 7308 1 63 1DHNN . 1 1 81 81 LYS H H 1 . . 1 1 81 81 LYS N N 15 . 10.76 . . 2 . . . . . . . . . . . 7308 1 64 1DHNN . 1 1 82 82 ALA H H 1 . . 1 1 82 82 ALA N N 15 . 8.03 . . 2 . . . . . . . . . . . 7308 1 65 1DHNN . 1 1 83 83 ALA H H 1 . . 1 1 83 83 ALA N N 15 . 5.47 . . 2 . . . . . . . . . . . 7308 1 66 1DHNN . 1 1 84 84 GLY H H 1 . . 1 1 84 84 GLY N N 15 . -1.81 . . 2 . . . . . . . . . . . 7308 1 67 1DHNN . 1 1 85 85 ILE H H 1 . . 1 1 85 85 ILE N N 15 . 8.09 . . 2 . . . . . . . . . . . 7308 1 68 1DHNN . 1 1 86 86 GLU H H 1 . . 1 1 86 86 GLU N N 15 . -4.49 . . 2 . . . . . . . . . . . 7308 1 69 1DHNN . 1 1 87 87 LYS H H 1 . . 1 1 87 87 LYS N N 15 . -2.00 . . 2 . . . . . . . . . . . 7308 1 70 1DHNN . 1 1 88 88 GLY H H 1 . . 1 1 88 88 GLY N N 15 . -2.48 . . 2 . . . . . . . . . . . 7308 1 71 1DHNN . 1 1 89 89 SER H H 1 . . 1 1 89 89 SER N N 15 . 10.83 . . 2 . . . . . . . . . . . 7308 1 72 1DHNN . 1 1 90 90 SER H H 1 . . 1 1 90 90 SER N N 15 . 11.31 . . 2 . . . . . . . . . . . 7308 1 73 1DHNN . 1 1 91 91 GLU H H 1 . . 1 1 91 91 GLU N N 15 . 10.34 . . 2 . . . . . . . . . . . 7308 1 74 1DHNN . 1 1 93 93 LYS H H 1 . . 1 1 93 93 LYS N N 15 . -1.16 . . 2 . . . . . . . . . . . 7308 1 75 1DHNN . 1 1 94 94 ARG H H 1 . . 1 1 94 94 ARG N N 15 . -8.75 . . 2 . . . . . . . . . . . 7308 1 76 1DHNN . 1 1 95 95 LYS H H 1 . . 1 1 95 95 LYS N N 15 . -6.08 . . 2 . . . . . . . . . . . 7308 1 77 1DHNN . 1 1 96 96 ILE H H 1 . . 1 1 96 96 ILE N N 15 . -10.40 . . 2 . . . . . . . . . . . 7308 1 78 1DHNN . 1 1 97 97 VAL H H 1 . . 1 1 97 97 VAL N N 15 . 8.70 . . 2 . . . . . . . . . . . 7308 1 79 1DHNN . 1 1 98 98 GLY H H 1 . . 1 1 98 98 GLY N N 15 . 6.45 . . 2 . . . . . . . . . . . 7308 1 80 1DHNN . 1 1 99 99 LYS H H 1 . . 1 1 99 99 LYS N N 15 . 5.83 . . 2 . . . . . . . . . . . 7308 1 81 1DHNN . 1 1 100 100 VAL H H 1 . . 1 1 100 100 VAL N N 15 . -2.92 . . 2 . . . . . . . . . . . 7308 1 82 1DHNN . 1 1 101 101 THR H H 1 . . 1 1 101 101 THR N N 15 . -9.91 . . 2 . . . . . . . . . . . 7308 1 83 1DHNN . 1 1 102 102 ARG H H 1 . . 1 1 102 102 ARG N N 15 . -12.16 . . 2 . . . . . . . . . . . 7308 1 84 1DHNN . 1 1 103 103 LYS H H 1 . . 1 1 103 103 LYS N N 15 . -0.12 . . 2 . . . . . . . . . . . 7308 1 85 1DHNN . 1 1 104 104 GLN H H 1 . . 1 1 104 104 GLN N N 15 . -14.72 . . 2 . . . . . . . . . . . 7308 1 86 1DHNN . 1 1 105 105 ILE H H 1 . . 1 1 105 105 ILE N N 15 . -13.55 . . 2 . . . . . . . . . . . 7308 1 87 1DHNN . 1 1 106 106 GLU H H 1 . . 1 1 106 106 GLU N N 15 . -4.32 . . 2 . . . . . . . . . . . 7308 1 88 1DHNN . 1 1 107 107 GLU H H 1 . . 1 1 107 107 GLU N N 15 . -8.63 . . 2 . . . . . . . . . . . 7308 1 89 1DHNN . 1 1 108 108 ILE H H 1 . . 1 1 108 108 ILE N N 15 . -16.36 . . 2 . . . . . . . . . . . 7308 1 90 1DHNN . 1 1 109 109 ALA H H 1 . . 1 1 109 109 ALA N N 15 . -4.62 . . 2 . . . . . . . . . . . 7308 1 91 1DHNN . 1 1 110 110 LYS H H 1 . . 1 1 110 110 LYS N N 15 . 0.73 . . 2 . . . . . . . . . . . 7308 1 92 1DHNN . 1 1 111 111 THR H H 1 . . 1 1 111 111 THR N N 15 . -5.96 . . 2 . . . . . . . . . . . 7308 1 93 1DHNN . 1 1 112 112 LYS H H 1 . . 1 1 112 112 LYS N N 15 . -14.71 . . 2 . . . . . . . . . . . 7308 1 94 1DHNN . 1 1 113 113 MET H H 1 . . 1 1 113 113 MET N N 15 . 5.05 . . 2 . . . . . . . . . . . 7308 1 95 1DHNN . 1 1 115 115 ASP H H 1 . . 1 1 115 115 ASP N N 15 . -0.73 . . 2 . . . . . . . . . . . 7308 1 96 1DHNN . 1 1 116 116 LEU H H 1 . . 1 1 116 116 LEU N N 15 . -5.42 . . 2 . . . . . . . . . . . 7308 1 97 1DHNN . 1 1 117 117 ASN H H 1 . . 1 1 117 117 ASN N N 15 . -3.90 . . 2 . . . . . . . . . . . 7308 1 98 1DHNN . 1 1 118 118 ALA H H 1 . . 1 1 118 118 ALA N N 15 . 10.75 . . 2 . . . . . . . . . . . 7308 1 99 1DHNN . 1 1 119 119 ASN H H 1 . . 1 1 119 119 ASN N N 15 . -12.53 . . 2 . . . . . . . . . . . 7308 1 100 1DHNN . 1 1 120 120 SER H H 1 . . 1 1 120 120 SER N N 15 . -1.29 . . 2 . . . . . . . . . . . 7308 1 101 1DHNN . 1 1 121 121 LEU H H 1 . . 1 1 121 121 LEU N N 15 . 0.73 . . 2 . . . . . . . . . . . 7308 1 102 1DHNN . 1 1 122 122 GLU H H 1 . . 1 1 122 122 GLU N N 15 . 4.99 . . 2 . . . . . . . . . . . 7308 1 103 1DHNN . 1 1 123 123 ALA H H 1 . . 1 1 123 123 ALA N N 15 . -2.86 . . 2 . . . . . . . . . . . 7308 1 104 1DHNN . 1 1 124 124 ALA H H 1 . . 1 1 124 124 ALA N N 15 . -3.28 . . 2 . . . . . . . . . . . 7308 1 105 1DHNN . 1 1 125 125 MET H H 1 . . 1 1 125 125 MET N N 15 . 9.54 . . 2 . . . . . . . . . . . 7308 1 106 1DHNN . 1 1 126 126 LYS H H 1 . . 1 1 126 126 LYS N N 15 . 9.72 . . 2 . . . . . . . . . . . 7308 1 107 1DHNN . 1 1 127 127 ILE H H 1 . . 1 1 127 127 ILE N N 15 . 4.07 . . 2 . . . . . . . . . . . 7308 1 108 1DHNN . 1 1 128 128 ILE H H 1 . . 1 1 128 128 ILE N N 15 . -7.53 . . 2 . . . . . . . . . . . 7308 1 109 1DHNN . 1 1 130 130 GLY H H 1 . . 1 1 130 130 GLY N N 15 . -2.44 . . 2 . . . . . . . . . . . 7308 1 110 1DHNN . 1 1 131 131 THR H H 1 . . 1 1 131 131 THR N N 15 . -2.98 . . 2 . . . . . . . . . . . 7308 1 111 1DHNN . 1 1 132 132 ALA H H 1 . . 1 1 132 132 ALA N N 15 . 4.86 . . 2 . . . . . . . . . . . 7308 1 112 1DHNN . 1 1 133 133 LYS H H 1 . . 1 1 133 133 LYS N N 15 . 7.97 . . 2 . . . . . . . . . . . 7308 1 113 1DHNN . 1 1 134 134 SER H H 1 . . 1 1 134 134 SER N N 15 . -7.42 . . 2 . . . . . . . . . . . 7308 1 114 1DHNN . 1 1 135 135 MET H H 1 . . 1 1 135 135 MET N N 15 . -4.14 . . 2 . . . . . . . . . . . 7308 1 115 1DHNN . 1 1 136 136 GLY H H 1 . . 1 1 136 136 GLY N N 15 . 7.47 . . 2 . . . . . . . . . . . 7308 1 116 1DHNN . 1 1 137 137 ILE H H 1 . . 1 1 137 137 ILE N N 15 . 21.65 . . 2 . . . . . . . . . . . 7308 1 117 1DHNN . 1 1 138 138 GLU H H 1 . . 1 1 138 138 GLU N N 15 . 17.27 . . 2 . . . . . . . . . . . 7308 1 118 1DHNN . 1 1 139 139 VAL H H 1 . . 1 1 139 139 VAL N N 15 . -1.27 . . 2 . . . . . . . . . . . 7308 1 119 1DHNN . 1 1 140 140 VAL H H 1 . . 1 1 140 140 VAL N N 15 . -8.39 . . 2 . . . . . . . . . . . 7308 1 120 1DHNN . 1 1 141 141 ASP H H 1 . . 1 1 141 141 ASP N N 15 . -15.02 . . 2 . . . . . . . . . . . 7308 1 stop_ save_