data_6983 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6983 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 ; Backbone NMR assignments and H/D exchange studies on the azide- and cyanide-inhibited forms of P. aeruginosa heme oxygenase. ; 'Structure analysis' ; Chemical shifts and H/D exchange data were used in a comparison study to assess the differences in structure and dynamic behavior occurring when azide or cyanide are bound to the heme in pa-HO. ; 6983 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6983 _Entry.Title ; 'Backbone 1H, 13C, 15N, and 13CB Chemical Shift Assignments for Azide-Inhibited P. aeruginosa Heme Oxygenase' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-14 _Entry.Accession_date 2006-02-14 _Entry.Last_release_date 2006-04-27 _Entry.Original_release_date 2006-04-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Ferric paramagnetic protein' _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.Entry_ID 1 'Juan Carlos' Rodriguez . . . 6983 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6983 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 511 6983 '15N chemical shifts' 181 6983 '1H chemical shifts' 180 6983 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-27 2006-02-14 original author . 6983 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6987 'Heme-heme oxygenase-cyanide complex' 6983 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6983 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16584193 _Citation.Full_citation . _Citation.Title ; Backbone NMR Assignments and H/D Exchange Studies on the Ferric Azide- and Cyanide-Inhibited Forms of Pseudomonas aeruginosa Heme Oxygenase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 14 _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 4578 _Citation.Page_last 4592 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 'Juan Carlos' Rodriguez . . . 6983 1 2 Angela Wilks . . . 6983 1 3 Mario Rivera . . . 6983 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6983 _Assembly.ID 1 _Assembly.Name 'heme-heme oxygenase-azide complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6983 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 'Azide-inhibited heme-heme oxygenase from P. aeruginosa' 1 $Azide-inhibited_heme_oxygenase_polypeptide . . yes native no no 1 . . 6983 1 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 $HEM . . no native no no . . . 6983 1 3 azide 3 $AZI . . no native no no . . . 6983 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination SING . 1 . 1 HIS 26 26 . . 2 . 2 HEM 1 1 . . . . . . . . . . . 6983 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Heme metabolism in P. aeruginosa' 6983 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Azide-inhibited_heme_oxygenase_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode Azide-inhibited_heme_oxygenase_polypeptide _Entity.Entry_ID 6983 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Azide-inhibited pa-HO' _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 ; MDTLAPESTRQNLRSQRLNL LTNEPHQRLESLVKSKEPFA SRDNFARFVAAQYLFQHDLE PLYRNEALARLFPGLASRAR DDAARADLADLGHPVPEGDQ SVREADLSLAEALGWLFVSE GSKLGAAFLFKKAAALELDE NFGARHLAEPEGGRAQGWKS FVAILDGIELNEEEERLAAK GASDAFNRFGDLLERTFA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 198 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Heme cleavage' 6983 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 . 6983 1 2 . ASP . 6983 1 3 . THR . 6983 1 4 . LEU . 6983 1 5 . ALA . 6983 1 6 . PRO . 6983 1 7 . GLU . 6983 1 8 . SER . 6983 1 9 . THR . 6983 1 10 . ARG . 6983 1 11 . GLN . 6983 1 12 . ASN . 6983 1 13 . LEU . 6983 1 14 . ARG . 6983 1 15 . SER . 6983 1 16 . GLN . 6983 1 17 . ARG . 6983 1 18 . LEU . 6983 1 19 . ASN . 6983 1 20 . LEU . 6983 1 21 . LEU . 6983 1 22 . THR . 6983 1 23 . ASN . 6983 1 24 . GLU . 6983 1 25 . PRO . 6983 1 26 . HIS . 6983 1 27 . GLN . 6983 1 28 . ARG . 6983 1 29 . LEU . 6983 1 30 . GLU . 6983 1 31 . SER . 6983 1 32 . LEU . 6983 1 33 . VAL . 6983 1 34 . LYS . 6983 1 35 . SER . 6983 1 36 . LYS . 6983 1 37 . GLU . 6983 1 38 . PRO . 6983 1 39 . PHE . 6983 1 40 . ALA . 6983 1 41 . SER . 6983 1 42 . ARG . 6983 1 43 . ASP . 6983 1 44 . ASN . 6983 1 45 . PHE . 6983 1 46 . ALA . 6983 1 47 . ARG . 6983 1 48 . PHE . 6983 1 49 . VAL . 6983 1 50 . ALA . 6983 1 51 . ALA . 6983 1 52 . GLN . 6983 1 53 . TYR . 6983 1 54 . LEU . 6983 1 55 . PHE . 6983 1 56 . GLN . 6983 1 57 . HIS . 6983 1 58 . ASP . 6983 1 59 . LEU . 6983 1 60 . GLU . 6983 1 61 . PRO . 6983 1 62 . LEU . 6983 1 63 . TYR . 6983 1 64 . ARG . 6983 1 65 . ASN . 6983 1 66 . GLU . 6983 1 67 . ALA . 6983 1 68 . LEU . 6983 1 69 . ALA . 6983 1 70 . ARG . 6983 1 71 . LEU . 6983 1 72 . PHE . 6983 1 73 . PRO . 6983 1 74 . GLY . 6983 1 75 . LEU . 6983 1 76 . ALA . 6983 1 77 . SER . 6983 1 78 . ARG . 6983 1 79 . ALA . 6983 1 80 . ARG . 6983 1 81 . ASP . 6983 1 82 . ASP . 6983 1 83 . ALA . 6983 1 84 . ALA . 6983 1 85 . ARG . 6983 1 86 . ALA . 6983 1 87 . ASP . 6983 1 88 . LEU . 6983 1 89 . ALA . 6983 1 90 . ASP . 6983 1 91 . LEU . 6983 1 92 . GLY . 6983 1 93 . HIS . 6983 1 94 . PRO . 6983 1 95 . VAL . 6983 1 96 . PRO . 6983 1 97 . GLU . 6983 1 98 . GLY . 6983 1 99 . ASP . 6983 1 100 . GLN . 6983 1 101 . SER . 6983 1 102 . VAL . 6983 1 103 . ARG . 6983 1 104 . GLU . 6983 1 105 . ALA . 6983 1 106 . ASP . 6983 1 107 . LEU . 6983 1 108 . SER . 6983 1 109 . LEU . 6983 1 110 . ALA . 6983 1 111 . GLU . 6983 1 112 . ALA . 6983 1 113 . LEU . 6983 1 114 . GLY . 6983 1 115 . TRP . 6983 1 116 . LEU . 6983 1 117 . PHE . 6983 1 118 . VAL . 6983 1 119 . SER . 6983 1 120 . GLU . 6983 1 121 . GLY . 6983 1 122 . SER . 6983 1 123 . LYS . 6983 1 124 . LEU . 6983 1 125 . GLY . 6983 1 126 . ALA . 6983 1 127 . ALA . 6983 1 128 . PHE . 6983 1 129 . LEU . 6983 1 130 . PHE . 6983 1 131 . LYS . 6983 1 132 . LYS . 6983 1 133 . ALA . 6983 1 134 . ALA . 6983 1 135 . ALA . 6983 1 136 . LEU . 6983 1 137 . GLU . 6983 1 138 . LEU . 6983 1 139 . ASP . 6983 1 140 . GLU . 6983 1 141 . ASN . 6983 1 142 . PHE . 6983 1 143 . GLY . 6983 1 144 . ALA . 6983 1 145 . ARG . 6983 1 146 . HIS . 6983 1 147 . LEU . 6983 1 148 . ALA . 6983 1 149 . GLU . 6983 1 150 . PRO . 6983 1 151 . GLU . 6983 1 152 . GLY . 6983 1 153 . GLY . 6983 1 154 . ARG . 6983 1 155 . ALA . 6983 1 156 . GLN . 6983 1 157 . GLY . 6983 1 158 . TRP . 6983 1 159 . LYS . 6983 1 160 . SER . 6983 1 161 . PHE . 6983 1 162 . VAL . 6983 1 163 . ALA . 6983 1 164 . ILE . 6983 1 165 . LEU . 6983 1 166 . ASP . 6983 1 167 . GLY . 6983 1 168 . ILE . 6983 1 169 . GLU . 6983 1 170 . LEU . 6983 1 171 . ASN . 6983 1 172 . GLU . 6983 1 173 . GLU . 6983 1 174 . GLU . 6983 1 175 . GLU . 6983 1 176 . ARG . 6983 1 177 . LEU . 6983 1 178 . ALA . 6983 1 179 . ALA . 6983 1 180 . LYS . 6983 1 181 . GLY . 6983 1 182 . ALA . 6983 1 183 . SER . 6983 1 184 . ASP . 6983 1 185 . ALA . 6983 1 186 . PHE . 6983 1 187 . ASN . 6983 1 188 . ARG . 6983 1 189 . PHE . 6983 1 190 . GLY . 6983 1 191 . ASP . 6983 1 192 . LEU . 6983 1 193 . LEU . 6983 1 194 . GLU . 6983 1 195 . ARG . 6983 1 196 . THR . 6983 1 197 . PHE . 6983 1 198 . ALA . 6983 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 6983 1 . ASP 2 2 6983 1 . THR 3 3 6983 1 . LEU 4 4 6983 1 . ALA 5 5 6983 1 . PRO 6 6 6983 1 . GLU 7 7 6983 1 . SER 8 8 6983 1 . THR 9 9 6983 1 . ARG 10 10 6983 1 . GLN 11 11 6983 1 . ASN 12 12 6983 1 . LEU 13 13 6983 1 . ARG 14 14 6983 1 . SER 15 15 6983 1 . GLN 16 16 6983 1 . ARG 17 17 6983 1 . LEU 18 18 6983 1 . ASN 19 19 6983 1 . LEU 20 20 6983 1 . LEU 21 21 6983 1 . THR 22 22 6983 1 . ASN 23 23 6983 1 . GLU 24 24 6983 1 . PRO 25 25 6983 1 . HIS 26 26 6983 1 . GLN 27 27 6983 1 . ARG 28 28 6983 1 . LEU 29 29 6983 1 . GLU 30 30 6983 1 . SER 31 31 6983 1 . LEU 32 32 6983 1 . VAL 33 33 6983 1 . LYS 34 34 6983 1 . SER 35 35 6983 1 . LYS 36 36 6983 1 . GLU 37 37 6983 1 . PRO 38 38 6983 1 . PHE 39 39 6983 1 . ALA 40 40 6983 1 . SER 41 41 6983 1 . ARG 42 42 6983 1 . ASP 43 43 6983 1 . ASN 44 44 6983 1 . PHE 45 45 6983 1 . ALA 46 46 6983 1 . ARG 47 47 6983 1 . PHE 48 48 6983 1 . VAL 49 49 6983 1 . ALA 50 50 6983 1 . ALA 51 51 6983 1 . GLN 52 52 6983 1 . TYR 53 53 6983 1 . LEU 54 54 6983 1 . PHE 55 55 6983 1 . GLN 56 56 6983 1 . HIS 57 57 6983 1 . ASP 58 58 6983 1 . LEU 59 59 6983 1 . GLU 60 60 6983 1 . PRO 61 61 6983 1 . LEU 62 62 6983 1 . TYR 63 63 6983 1 . ARG 64 64 6983 1 . ASN 65 65 6983 1 . GLU 66 66 6983 1 . ALA 67 67 6983 1 . LEU 68 68 6983 1 . ALA 69 69 6983 1 . ARG 70 70 6983 1 . LEU 71 71 6983 1 . PHE 72 72 6983 1 . PRO 73 73 6983 1 . GLY 74 74 6983 1 . LEU 75 75 6983 1 . ALA 76 76 6983 1 . SER 77 77 6983 1 . ARG 78 78 6983 1 . ALA 79 79 6983 1 . ARG 80 80 6983 1 . ASP 81 81 6983 1 . ASP 82 82 6983 1 . ALA 83 83 6983 1 . ALA 84 84 6983 1 . ARG 85 85 6983 1 . ALA 86 86 6983 1 . ASP 87 87 6983 1 . LEU 88 88 6983 1 . ALA 89 89 6983 1 . ASP 90 90 6983 1 . LEU 91 91 6983 1 . GLY 92 92 6983 1 . HIS 93 93 6983 1 . PRO 94 94 6983 1 . VAL 95 95 6983 1 . PRO 96 96 6983 1 . GLU 97 97 6983 1 . GLY 98 98 6983 1 . ASP 99 99 6983 1 . GLN 100 100 6983 1 . SER 101 101 6983 1 . VAL 102 102 6983 1 . ARG 103 103 6983 1 . GLU 104 104 6983 1 . ALA 105 105 6983 1 . ASP 106 106 6983 1 . LEU 107 107 6983 1 . SER 108 108 6983 1 . LEU 109 109 6983 1 . ALA 110 110 6983 1 . GLU 111 111 6983 1 . ALA 112 112 6983 1 . LEU 113 113 6983 1 . GLY 114 114 6983 1 . TRP 115 115 6983 1 . LEU 116 116 6983 1 . PHE 117 117 6983 1 . VAL 118 118 6983 1 . SER 119 119 6983 1 . GLU 120 120 6983 1 . GLY 121 121 6983 1 . SER 122 122 6983 1 . LYS 123 123 6983 1 . LEU 124 124 6983 1 . GLY 125 125 6983 1 . ALA 126 126 6983 1 . ALA 127 127 6983 1 . PHE 128 128 6983 1 . LEU 129 129 6983 1 . PHE 130 130 6983 1 . LYS 131 131 6983 1 . LYS 132 132 6983 1 . ALA 133 133 6983 1 . ALA 134 134 6983 1 . ALA 135 135 6983 1 . LEU 136 136 6983 1 . GLU 137 137 6983 1 . LEU 138 138 6983 1 . ASP 139 139 6983 1 . GLU 140 140 6983 1 . ASN 141 141 6983 1 . PHE 142 142 6983 1 . GLY 143 143 6983 1 . ALA 144 144 6983 1 . ARG 145 145 6983 1 . HIS 146 146 6983 1 . LEU 147 147 6983 1 . ALA 148 148 6983 1 . GLU 149 149 6983 1 . PRO 150 150 6983 1 . GLU 151 151 6983 1 . GLY 152 152 6983 1 . GLY 153 153 6983 1 . ARG 154 154 6983 1 . ALA 155 155 6983 1 . GLN 156 156 6983 1 . GLY 157 157 6983 1 . TRP 158 158 6983 1 . LYS 159 159 6983 1 . SER 160 160 6983 1 . PHE 161 161 6983 1 . VAL 162 162 6983 1 . ALA 163 163 6983 1 . ILE 164 164 6983 1 . LEU 165 165 6983 1 . ASP 166 166 6983 1 . GLY 167 167 6983 1 . ILE 168 168 6983 1 . GLU 169 169 6983 1 . LEU 170 170 6983 1 . ASN 171 171 6983 1 . GLU 172 172 6983 1 . GLU 173 173 6983 1 . GLU 174 174 6983 1 . GLU 175 175 6983 1 . ARG 176 176 6983 1 . LEU 177 177 6983 1 . ALA 178 178 6983 1 . ALA 179 179 6983 1 . LYS 180 180 6983 1 . GLY 181 181 6983 1 . ALA 182 182 6983 1 . SER 183 183 6983 1 . ASP 184 184 6983 1 . ALA 185 185 6983 1 . PHE 186 186 6983 1 . ASN 187 187 6983 1 . ARG 188 188 6983 1 . PHE 189 189 6983 1 . GLY 190 190 6983 1 . ASP 191 191 6983 1 . LEU 192 192 6983 1 . LEU 193 193 6983 1 . GLU 194 194 6983 1 . ARG 195 195 6983 1 . THR 196 196 6983 1 . PHE 197 197 6983 1 . ALA 198 198 6983 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 6983 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 6983 2 stop_ save_ save_AZI _Entity.Sf_category entity _Entity.Sf_framecode AZI _Entity.Entry_ID 6983 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name AZI _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID AZI _Entity.Nonpolymer_comp_label $chem_comp_AZI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . AZI . 6983 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 6983 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Azide-inhibited_heme_oxygenase_polypeptide . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 6983 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 6983 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Azide-inhibited_heme_oxygenase_polypeptide . 'recombinant technology' . 'E. coli' BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . . . . . 6983 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 6983 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 Mon Sep 19 15:04:12 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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6983 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 6983 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 6983 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 6983 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 6983 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 6983 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 6983 HEM 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 '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 6983 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 6983 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 6983 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 6983 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 6983 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 6983 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 6983 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 6983 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 6983 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 6983 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 6983 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 6983 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 6983 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 6983 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 6983 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 6983 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 6983 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 6983 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 6983 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 6983 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 6983 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 6983 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 6983 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 6983 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 6983 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 6983 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 6983 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 6983 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 6983 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 6983 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 6983 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 6983 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 6983 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 6983 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 6983 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 6983 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 6983 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 6983 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 6983 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 6983 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 6983 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 6983 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 6983 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 6983 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 6983 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 6983 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 6983 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 6983 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 6983 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 6983 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 6983 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 6983 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 6983 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 6983 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 6983 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 6983 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 6983 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 6983 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 6983 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 6983 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 6983 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 6983 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 6983 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 6983 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 6983 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 6983 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 6983 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 6983 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 6983 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 6983 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 6983 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 6983 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 6983 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 6983 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 6983 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 6983 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 6983 HEM 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 CHA C1A yes N 1 . 6983 HEM 2 . DOUB CHA C4D yes N 2 . 6983 HEM 3 . SING CHA HHA no N 3 . 6983 HEM 4 . SING CHB C4A yes N 4 . 6983 HEM 5 . DOUB CHB C1B yes N 5 . 6983 HEM 6 . SING CHB HHB no N 6 . 6983 HEM 7 . SING CHC C4B yes N 7 . 6983 HEM 8 . DOUB CHC C1C yes N 8 . 6983 HEM 9 . SING CHC HHC no N 9 . 6983 HEM 10 . DOUB CHD C4C yes N 10 . 6983 HEM 11 . SING CHD C1D yes N 11 . 6983 HEM 12 . SING CHD HHD no N 12 . 6983 HEM 13 . DOUB C1A C2A yes N 13 . 6983 HEM 14 . SING C1A NA yes N 14 . 6983 HEM 15 . SING C2A C3A yes N 15 . 6983 HEM 16 . SING C2A CAA no N 16 . 6983 HEM 17 . DOUB C3A C4A yes N 17 . 6983 HEM 18 . SING C3A CMA no N 18 . 6983 HEM 19 . SING C4A NA yes N 19 . 6983 HEM 20 . SING CMA HMA no N 20 . 6983 HEM 21 . SING CMA HMAA no N 21 . 6983 HEM 22 . SING CMA HMAB no N 22 . 6983 HEM 23 . SING CAA CBA no N 23 . 6983 HEM 24 . SING CAA HAA no N 24 . 6983 HEM 25 . SING CAA HAAA no N 25 . 6983 HEM 26 . SING CBA CGA no N 26 . 6983 HEM 27 . SING CBA HBA no N 27 . 6983 HEM 28 . SING CBA HBAA no N 28 . 6983 HEM 29 . DOUB CGA O1A no N 29 . 6983 HEM 30 . SING CGA O2A no N 30 . 6983 HEM 31 . SING C1B C2B no N 31 . 6983 HEM 32 . SING C1B NB yes N 32 . 6983 HEM 33 . DOUB C2B C3B yes N 33 . 6983 HEM 34 . SING C2B CMB yes N 34 . 6983 HEM 35 . SING C3B C4B no N 35 . 6983 HEM 36 . SING C3B CAB yes N 36 . 6983 HEM 37 . DOUB C4B NB no N 37 . 6983 HEM 38 . SING CMB HMB yes N 38 . 6983 HEM 39 . SING CMB HMBA no N 39 . 6983 HEM 40 . SING CMB HMBB no N 40 . 6983 HEM 41 . DOUB CAB CBB no N 41 . 6983 HEM 42 . SING CAB HAB no N 42 . 6983 HEM 43 . SING CBB HBB no N 43 . 6983 HEM 44 . SING CBB HBBA no N 44 . 6983 HEM 45 . SING C1C C2C no N 45 . 6983 HEM 46 . SING C1C NC yes N 46 . 6983 HEM 47 . DOUB C2C C3C yes N 47 . 6983 HEM 48 . SING C2C CMC yes N 48 . 6983 HEM 49 . SING C3C C4C no N 49 . 6983 HEM 50 . SING C3C CAC yes N 50 . 6983 HEM 51 . SING C4C NC no N 51 . 6983 HEM 52 . SING CMC HMC yes N 52 . 6983 HEM 53 . SING CMC HMCA no N 53 . 6983 HEM 54 . SING CMC HMCB no N 54 . 6983 HEM 55 . DOUB CAC CBC no N 55 . 6983 HEM 56 . SING CAC HAC no N 56 . 6983 HEM 57 . SING CBC HBC no N 57 . 6983 HEM 58 . SING CBC HBCA no N 58 . 6983 HEM 59 . SING C1D C2D no N 59 . 6983 HEM 60 . DOUB C1D ND yes N 60 . 6983 HEM 61 . DOUB C2D C3D yes N 61 . 6983 HEM 62 . SING C2D CMD yes N 62 . 6983 HEM 63 . SING C3D C4D no N 63 . 6983 HEM 64 . SING C3D CAD yes N 64 . 6983 HEM 65 . SING C4D ND no N 65 . 6983 HEM 66 . SING CMD HMD yes N 66 . 6983 HEM 67 . SING CMD HMDA no N 67 . 6983 HEM 68 . SING CMD HMDB no N 68 . 6983 HEM 69 . SING CAD CBD no N 69 . 6983 HEM 70 . SING CAD HAD no N 70 . 6983 HEM 71 . SING CAD HADA no N 71 . 6983 HEM 72 . SING CBD CGD no N 72 . 6983 HEM 73 . SING CBD HBD no N 73 . 6983 HEM 74 . SING CBD HBDA no N 74 . 6983 HEM 75 . DOUB CGD O1D no N 75 . 6983 HEM 76 . SING CGD O2D no N 76 . 6983 HEM 77 . SING O2A H2A no N 77 . 6983 HEM 78 . SING O2D H2D no N 78 . 6983 HEM 79 . SING FE NA no N 79 . 6983 HEM 80 . SING FE NB no N 80 . 6983 HEM 81 . SING FE NC no N 81 . 6983 HEM 82 . SING FE ND no N 82 . 6983 HEM stop_ save_ save_chem_comp_AZI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AZI _Chem_comp.Entry_ID 6983 _Chem_comp.ID AZI _Chem_comp.Provenance . _Chem_comp.Name 'AZIDE ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code AZI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _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 AZI _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 -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula N3 _Chem_comp.Formula_weight 42.020 _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 1YAZ _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 Mon Sep 19 15:05:26 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 InChI=1S/N3/c1-3-2/q-1 InChI InChI 1.03 6983 AZI IVRMZWNICZWHMI-UHFFFAOYSA-N InChIKey InChI 1.03 6983 AZI [N-]=[N+]=[N-] SMILES ACDLabs 10.04 6983 AZI [N-]=[N+]=[N-] SMILES CACTVS 3.341 6983 AZI [N-]=[N+]=[N-] SMILES 'OpenEye OEToolkits' 1.5.0 6983 AZI [N-]=[N+]=[N-] SMILES_CANONICAL CACTVS 3.341 6983 AZI [N-]=[N+]=[N-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6983 AZI 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 azide 'SYSTEMATIC NAME' ACDLabs 10.04 6983 AZI azide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6983 AZI 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 N1 . N1 . . N . . N -1 . . . . no no . . . . 4.246 . 18.628 . 20.139 . -1.124 0.000 0.000 1 . 6983 AZI N2 . N2 . . N . . N 1 . . . . no no . . . . 4.016 . 19.789 . 20.351 . 0.000 0.000 0.000 2 . 6983 AZI N3 . N3 . . N . . N -1 . . . . no no . . . . 3.512 . 20.786 . 20.823 . 1.124 0.000 0.000 3 . 6983 AZI 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 N1 N2 no N 1 . 6983 AZI 2 . DOUB N2 N3 no N 2 . 6983 AZI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6983 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Azide-inhibited pa-HO' '[U-13C; U-15N]' . . 1 $Azide-inhibited_heme_oxygenase_polypeptide . protein 2.4 . . mM . . . . 6983 1 2 Azide . . . 3 $AZI . ligand 24 . . mM . . . . 6983 1 3 'Phosphate Buffer' . . . . . . buffer 50 . . mM . . . . 6983 1 4 H2O . . . . . . solvent 95 . . % . . . . 6983 1 5 D2O . . . . . . solvent 5 . . % . . . . 6983 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6983 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 pH 6983 1 temperature 305 0.1 K 6983 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6983 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _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 6983 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 6983 _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 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 2 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 3 HN(CO)CA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 4 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 5 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 6 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 7 (HCA)CO(CA)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 1 8 15N-NOESY-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6983 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 6983 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6983 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6983 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6983 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_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6983 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _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 . _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 1H15N_HSQC 1 $sample_1 isotropic 6983 1 2 HNCA 1 $sample_1 isotropic 6983 1 3 HN(CO)CA 1 $sample_1 isotropic 6983 1 4 HNCACB 1 $sample_1 isotropic 6983 1 5 CBCA(CO)NH 1 $sample_1 isotropic 6983 1 6 HNCO 1 $sample_1 isotropic 6983 1 7 (HCA)CO(CA)NH 1 $sample_1 isotropic 6983 1 8 15N-NOESY-HSQC 1 $sample_1 isotropic 6983 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 3 3 THR H H 1 7.8 0.02 . 1 . . . . 3 THR HN . 6983 1 2 . 1 1 3 3 THR N N 15 119.17 0.2 . 1 . . . . 3 THR N . 6983 1 3 . 1 1 5 5 ALA H H 1 8.2 0.02 . 1 . . . . 5 ALA HN . 6983 1 4 . 1 1 5 5 ALA N N 15 126.16 0.2 . 1 . . . . 5 ALA N . 6983 1 5 . 1 1 8 8 SER H H 1 8.35 0.02 . 1 . . . . 8 SER HN . 6983 1 6 . 1 1 8 8 SER N N 15 117.05 0.2 . 1 . . . . 8 SER N . 6983 1 7 . 1 1 10 10 ARG CA C 13 56.87 0.2 . 1 . . . . 10 ARG CA . 6983 1 8 . 1 1 10 10 ARG CB C 13 30.39 0.2 . 1 . . . . 10 ARG CB . 6983 1 9 . 1 1 11 11 GLN H H 1 8.34 0.02 . 1 . . . . 11 GLN HN . 6983 1 10 . 1 1 11 11 GLN CA C 13 55.81 0.2 . 1 . . . . 11 GLN CA . 6983 1 11 . 1 1 11 11 GLN CB C 13 29.54 0.2 . 1 . . . . 11 GLN CB . 6983 1 12 . 1 1 11 11 GLN N N 15 120.95 0.2 . 1 . . . . 11 GLN N . 6983 1 13 . 1 1 12 12 ASN H H 1 8.37 0.02 . 1 . . . . 12 ASN HN . 6983 1 14 . 1 1 12 12 ASN C C 13 174.92 0.2 . 1 . . . . 12 ASN CO . 6983 1 15 . 1 1 12 12 ASN CA C 13 53.11 0.2 . 1 . . . . 12 ASN CA . 6983 1 16 . 1 1 12 12 ASN CB C 13 38.73 0.2 . 1 . . . . 12 ASN CB . 6983 1 17 . 1 1 12 12 ASN N N 15 119.32 0.2 . 1 . . . . 12 ASN N . 6983 1 18 . 1 1 13 13 LEU H H 1 7.96 0.02 . 1 . . . . 13 LEU HN . 6983 1 19 . 1 1 13 13 LEU C C 13 177.52 0.2 . 1 . . . . 13 LEU CO . 6983 1 20 . 1 1 13 13 LEU CA C 13 54.34 0.2 . 1 . . . . 13 LEU CA . 6983 1 21 . 1 1 13 13 LEU CB C 13 42.59 0.2 . 1 . . . . 13 LEU CB . 6983 1 22 . 1 1 13 13 LEU N N 15 121.29 0.2 . 1 . . . . 13 LEU N . 6983 1 23 . 1 1 14 14 ARG H H 1 8.83 0.02 . 1 . . . . 14 ARG HN . 6983 1 24 . 1 1 14 14 ARG C C 13 178.22 0.2 . 1 . . . . 14 ARG CO . 6983 1 25 . 1 1 14 14 ARG CA C 13 60.97 0.2 . 1 . . . . 14 ARG CA . 6983 1 26 . 1 1 14 14 ARG CB C 13 28.64 0.2 . 1 . . . . 14 ARG CB . 6983 1 27 . 1 1 14 14 ARG N N 15 128.01 0.2 . 1 . . . . 14 ARG N . 6983 1 28 . 1 1 15 15 SER H H 1 11.55 0.02 . 1 . . . . 15 SER HN . 6983 1 29 . 1 1 15 15 SER C C 13 177 0.2 . 1 . . . . 15 SER CO . 6983 1 30 . 1 1 15 15 SER CA C 13 60.46 0.2 . 1 . . . . 15 SER CA . 6983 1 31 . 1 1 15 15 SER CB C 13 61.49 0.2 . 1 . . . . 15 SER CB . 6983 1 32 . 1 1 15 15 SER N N 15 117.66 0.2 . 1 . . . . 15 SER N . 6983 1 33 . 1 1 16 16 GLN H H 1 6.76 0.02 . 1 . . . . 16 GLN HN . 6983 1 34 . 1 1 16 16 GLN C C 13 178.74 0.2 . 1 . . . . 16 GLN CO . 6983 1 35 . 1 1 16 16 GLN CA C 13 58.32 0.2 . 1 . . . . 16 GLN CA . 6983 1 36 . 1 1 16 16 GLN CB C 13 28.36 0.2 . 1 . . . . 16 GLN CB . 6983 1 37 . 1 1 16 16 GLN N N 15 121.96 0.2 . 1 . . . . 16 GLN N . 6983 1 38 . 1 1 17 17 ARG H H 1 8.11 0.02 . 1 . . . . 17 ARG HN . 6983 1 39 . 1 1 17 17 ARG C C 13 179.92 0.2 . 1 . . . . 17 ARG CO . 6983 1 40 . 1 1 17 17 ARG CA C 13 60.34 0.2 . 1 . . . . 17 ARG CA . 6983 1 41 . 1 1 17 17 ARG CB C 13 30.14 0.2 . 1 . . . . 17 ARG CB . 6983 1 42 . 1 1 17 17 ARG N N 15 121.53 0.2 . 1 . . . . 17 ARG N . 6983 1 43 . 1 1 18 18 LEU H H 1 8.88 0.02 . 1 . . . . 18 LEU HN . 6983 1 44 . 1 1 18 18 LEU C C 13 179.52 0.2 . 1 . . . . 18 LEU CO . 6983 1 45 . 1 1 18 18 LEU CA C 13 57.88 0.2 . 1 . . . . 18 LEU CA . 6983 1 46 . 1 1 18 18 LEU CB C 13 40.36 0.2 . 1 . . . . 18 LEU CB . 6983 1 47 . 1 1 18 18 LEU N N 15 118.86 0.2 . 1 . . . . 18 LEU N . 6983 1 48 . 1 1 19 19 ASN H H 1 8.16 0.02 . 1 . . . . 19 ASN HN . 6983 1 49 . 1 1 19 19 ASN C C 13 177.54 0.2 . 1 . . . . 19 ASN CO . 6983 1 50 . 1 1 19 19 ASN CA C 13 57.01 0.2 . 1 . . . . 19 ASN CA . 6983 1 51 . 1 1 19 19 ASN CB C 13 39.21 0.2 . 1 . . . . 19 ASN CB . 6983 1 52 . 1 1 19 19 ASN N N 15 120.87 0.2 . 1 . . . . 19 ASN N . 6983 1 53 . 1 1 20 20 LEU H H 1 8.1 0.02 . 1 . . . . 20 LEU HN . 6983 1 54 . 1 1 20 20 LEU C C 13 180.81 0.2 . 1 . . . . 20 LEU CO . 6983 1 55 . 1 1 20 20 LEU CA C 13 58.61 0.2 . 1 . . . . 20 LEU CA . 6983 1 56 . 1 1 20 20 LEU CB C 13 41.78 0.2 . 1 . . . . 20 LEU CB . 6983 1 57 . 1 1 20 20 LEU N N 15 119.82 0.2 . 1 . . . . 20 LEU N . 6983 1 58 . 1 1 21 21 LEU H H 1 8.32 0.02 . 1 . . . . 21 LEU HN . 6983 1 59 . 1 1 21 21 LEU C C 13 179.01 0.2 . 1 . . . . 21 LEU CO . 6983 1 60 . 1 1 21 21 LEU CA C 13 57.82 0.2 . 1 . . . . 21 LEU CA . 6983 1 61 . 1 1 21 21 LEU CB C 13 42.82 0.2 . 1 . . . . 21 LEU CB . 6983 1 62 . 1 1 21 21 LEU N N 15 119.35 0.2 . 1 . . . . 21 LEU N . 6983 1 63 . 1 1 22 22 THR H H 1 8.08 0.02 . 1 . . . . 22 THR HN . 6983 1 64 . 1 1 22 22 THR C C 13 175.64 0.2 . 1 . . . . 22 THR CO . 6983 1 65 . 1 1 22 22 THR CA C 13 62.51 0.2 . 1 . . . . 22 THR CA . 6983 1 66 . 1 1 22 22 THR CB C 13 69.97 0.2 . 1 . . . . 22 THR CB . 6983 1 67 . 1 1 22 22 THR N N 15 105.93 0.2 . 1 . . . . 22 THR N . 6983 1 68 . 1 1 23 23 ASN H H 1 8.24 0.02 . 1 . . . . 23 ASN HN . 6983 1 69 . 1 1 23 23 ASN C C 13 178.4 0.2 . 1 . . . . 23 ASN CO . 6983 1 70 . 1 1 23 23 ASN CA C 13 59.61 0.2 . 1 . . . . 23 ASN CA . 6983 1 71 . 1 1 23 23 ASN CB C 13 40.26 0.2 . 1 . . . . 23 ASN CB . 6983 1 72 . 1 1 23 23 ASN N N 15 124.29 0.2 . 1 . . . . 23 ASN N . 6983 1 73 . 1 1 24 24 GLU H H 1 9.86 0.02 . 1 . . . . 24 GLU HN . 6983 1 74 . 1 1 24 24 GLU C C 13 177.43 0.2 . 1 . . . . 24 GLU CO . 6983 1 75 . 1 1 24 24 GLU N N 15 120 0.2 . 1 . . . . 24 GLU N . 6983 1 76 . 1 1 25 25 PRO C C 13 179.93 0.2 . 1 . . . . 25 PRO CO . 6983 1 77 . 1 1 25 25 PRO CA C 13 66.79 0.2 . 1 . . . . 25 PRO CA . 6983 1 78 . 1 1 25 25 PRO CB C 13 30.41 0.2 . 1 . . . . 25 PRO CB . 6983 1 79 . 1 1 26 26 HIS H H 1 10.37 0.02 . 1 . . . . 26 HIS HN . 6983 1 80 . 1 1 26 26 HIS C C 13 180.65 0.2 . 1 . . . . 26 HIS CO . 6983 1 81 . 1 1 26 26 HIS CA C 13 76.82 0.2 . 1 . . . . 26 HIS CA . 6983 1 82 . 1 1 26 26 HIS CB C 13 40.46 0.2 . 1 . . . . 26 HIS CB . 6983 1 83 . 1 1 26 26 HIS N N 15 121.28 0.2 . 1 . . . . 26 HIS N . 6983 1 84 . 1 1 27 27 GLN H H 1 10.88 0.02 . 1 . . . . 27 GLN HN . 6983 1 85 . 1 1 27 27 GLN C C 13 180.92 0.2 . 1 . . . . 27 GLN CO . 6983 1 86 . 1 1 27 27 GLN CA C 13 61.28 0.2 . 1 . . . . 27 GLN CA . 6983 1 87 . 1 1 27 27 GLN CB C 13 29.72 0.2 . 1 . . . . 27 GLN CB . 6983 1 88 . 1 1 27 27 GLN N N 15 123.45 0.2 . 1 . . . . 27 GLN N . 6983 1 89 . 1 1 28 28 ARG H H 1 9.16 0.02 . 1 . . . . 28 ARG HN . 6983 1 90 . 1 1 28 28 ARG C C 13 179.66 0.2 . 1 . . . . 28 ARG CO . 6983 1 91 . 1 1 28 28 ARG CA C 13 59.91 0.2 . 1 . . . . 28 ARG CA . 6983 1 92 . 1 1 28 28 ARG CB C 13 30.37 0.2 . 1 . . . . 28 ARG CB . 6983 1 93 . 1 1 28 28 ARG N N 15 120.79 0.2 . 1 . . . . 28 ARG N . 6983 1 94 . 1 1 29 29 LEU H H 1 9.1 0.02 . 1 . . . . 29 LEU HN . 6983 1 95 . 1 1 29 29 LEU C C 13 177.87 0.2 . 1 . . . . 29 LEU CO . 6983 1 96 . 1 1 29 29 LEU CA C 13 56.82 0.2 . 1 . . . . 29 LEU CA . 6983 1 97 . 1 1 29 29 LEU CB C 13 40.3 0.2 . 1 . . . . 29 LEU CB . 6983 1 98 . 1 1 29 29 LEU N N 15 123.08 0.2 . 1 . . . . 29 LEU N . 6983 1 99 . 1 1 30 30 GLU H H 1 9.74 0.02 . 1 . . . . 30 GLU HN . 6983 1 100 . 1 1 30 30 GLU C C 13 178.45 0.2 . 1 . . . . 30 GLU CO . 6983 1 101 . 1 1 30 30 GLU CA C 13 60.04 0.2 . 1 . . . . 30 GLU CA . 6983 1 102 . 1 1 30 30 GLU CB C 13 28.32 0.2 . 1 . . . . 30 GLU CB . 6983 1 103 . 1 1 30 30 GLU N N 15 121.21 0.2 . 1 . . . . 30 GLU N . 6983 1 104 . 1 1 31 31 SER H H 1 7.67 0.02 . 1 . . . . 31 SER HN . 6983 1 105 . 1 1 31 31 SER C C 13 176.65 0.2 . 1 . . . . 31 SER CO . 6983 1 106 . 1 1 31 31 SER CA C 13 61.57 0.2 . 1 . . . . 31 SER CA . 6983 1 107 . 1 1 31 31 SER CB C 13 62.8 0.2 . 1 . . . . 31 SER CB . 6983 1 108 . 1 1 31 31 SER N N 15 113.48 0.2 . 1 . . . . 31 SER N . 6983 1 109 . 1 1 32 32 LEU H H 1 7.93 0.02 . 1 . . . . 32 LEU HN . 6983 1 110 . 1 1 32 32 LEU C C 13 180.01 0.2 . 1 . . . . 32 LEU CO . 6983 1 111 . 1 1 32 32 LEU CA C 13 56.36 0.2 . 1 . . . . 32 LEU CA . 6983 1 112 . 1 1 32 32 LEU CB C 13 42.11 0.2 . 1 . . . . 32 LEU CB . 6983 1 113 . 1 1 32 32 LEU N N 15 125.08 0.2 . 1 . . . . 32 LEU N . 6983 1 114 . 1 1 33 33 VAL H H 1 8.45 0.02 . 1 . . . . 33 VAL HN . 6983 1 115 . 1 1 33 33 VAL C C 13 177.25 0.2 . 1 . . . . 33 VAL CO . 6983 1 116 . 1 1 33 33 VAL CA C 13 67.1 0.2 . 1 . . . . 33 VAL CA . 6983 1 117 . 1 1 33 33 VAL CB C 13 30.63 0.2 . 1 . . . . 33 VAL CB . 6983 1 118 . 1 1 33 33 VAL N N 15 118.89 0.2 . 1 . . . . 33 VAL N . 6983 1 119 . 1 1 34 34 LYS H H 1 7.42 0.02 . 1 . . . . 34 LYS HN . 6983 1 120 . 1 1 34 34 LYS C C 13 180.52 0.2 . 1 . . . . 34 LYS CO . 6983 1 121 . 1 1 34 34 LYS CA C 13 59.97 0.2 . 1 . . . . 34 LYS CA . 6983 1 122 . 1 1 34 34 LYS CB C 13 31.61 0.2 . 1 . . . . 34 LYS CB . 6983 1 123 . 1 1 34 34 LYS N N 15 116.6 0.2 . 1 . . . . 34 LYS N . 6983 1 124 . 1 1 35 35 SER H H 1 7.78 0.02 . 1 . . . . 35 SER HN . 6983 1 125 . 1 1 35 35 SER C C 13 174.75 0.2 . 1 . . . . 35 SER CO . 6983 1 126 . 1 1 35 35 SER CA C 13 61.06 0.2 . 1 . . . . 35 SER CA . 6983 1 127 . 1 1 35 35 SER CB C 13 62.91 0.2 . 1 . . . . 35 SER CB . 6983 1 128 . 1 1 35 35 SER N N 15 115.34 0.2 . 1 . . . . 35 SER N . 6983 1 129 . 1 1 36 36 LYS H H 1 7.02 0.02 . 1 . . . . 36 LYS HN . 6983 1 130 . 1 1 36 36 LYS C C 13 175.12 0.2 . 1 . . . . 36 LYS CO . 6983 1 131 . 1 1 36 36 LYS CA C 13 54.09 0.2 . 1 . . . . 36 LYS CA . 6983 1 132 . 1 1 36 36 LYS CB C 13 29.76 0.2 . 1 . . . . 36 LYS CB . 6983 1 133 . 1 1 36 36 LYS N N 15 119.36 0.2 . 1 . . . . 36 LYS N . 6983 1 134 . 1 1 37 37 GLU H H 1 7.45 0.02 . 1 . . . . 37 GLU HN . 6983 1 135 . 1 1 37 37 GLU C C 13 179.02 0.2 . 1 . . . . 37 GLU CO . 6983 1 136 . 1 1 37 37 GLU N N 15 110.96 0.2 . 1 . . . . 37 GLU N . 6983 1 137 . 1 1 38 38 PRO C C 13 173.57 0.2 . 1 . . . . 38 PRO CO . 6983 1 138 . 1 1 38 38 PRO CA C 13 64.88 0.2 . 1 . . . . 38 PRO CA . 6983 1 139 . 1 1 38 38 PRO CB C 13 31.6 0.2 . 1 . . . . 38 PRO CB . 6983 1 140 . 1 1 39 39 PHE H H 1 7.87 0.02 . 1 . . . . 39 PHE HN . 6983 1 141 . 1 1 39 39 PHE C C 13 175.84 0.2 . 1 . . . . 39 PHE CO . 6983 1 142 . 1 1 39 39 PHE CA C 13 57.44 0.2 . 1 . . . . 39 PHE CA . 6983 1 143 . 1 1 39 39 PHE CB C 13 37.83 0.2 . 1 . . . . 39 PHE CB . 6983 1 144 . 1 1 39 39 PHE N N 15 108.36 0.2 . 1 . . . . 39 PHE N . 6983 1 145 . 1 1 40 40 ALA H H 1 7.76 0.02 . 1 . . . . 40 ALA HN . 6983 1 146 . 1 1 40 40 ALA C C 13 177.86 0.2 . 1 . . . . 40 ALA CO . 6983 1 147 . 1 1 40 40 ALA CA C 13 54.44 0.2 . 1 . . . . 40 ALA CA . 6983 1 148 . 1 1 40 40 ALA CB C 13 19.64 0.2 . 1 . . . . 40 ALA CB . 6983 1 149 . 1 1 40 40 ALA N N 15 120.81 0.2 . 1 . . . . 40 ALA N . 6983 1 150 . 1 1 41 41 SER H H 1 7.44 0.02 . 1 . . . . 41 SER HN . 6983 1 151 . 1 1 41 41 SER C C 13 174.32 0.2 . 1 . . . . 41 SER CO . 6983 1 152 . 1 1 41 41 SER N N 15 104.51 0.2 . 1 . . . . 41 SER N . 6983 1 153 . 1 1 42 42 ARG C C 13 177.34 0.2 . 1 . . . . 42 ARG CO . 6983 1 154 . 1 1 42 42 ARG CA C 13 61.11 0.2 . 1 . . . . 42 ARG CA . 6983 1 155 . 1 1 42 42 ARG CB C 13 30.31 0.2 . 1 . . . . 42 ARG CB . 6983 1 156 . 1 1 43 43 ASP H H 1 8.19 0.02 . 1 . . . . 43 ASP HN . 6983 1 157 . 1 1 43 43 ASP C C 13 178.13 0.2 . 1 . . . . 43 ASP CO . 6983 1 158 . 1 1 43 43 ASP CA C 13 57.59 0.2 . 1 . . . . 43 ASP CA . 6983 1 159 . 1 1 43 43 ASP CB C 13 40.83 0.2 . 1 . . . . 43 ASP CB . 6983 1 160 . 1 1 43 43 ASP N N 15 118.06 0.2 . 1 . . . . 43 ASP N . 6983 1 161 . 1 1 44 44 ASN H H 1 7.98 0.02 . 1 . . . . 44 ASN HN . 6983 1 162 . 1 1 44 44 ASN C C 13 177.44 0.2 . 1 . . . . 44 ASN CO . 6983 1 163 . 1 1 44 44 ASN CA C 13 55.91 0.2 . 1 . . . . 44 ASN CA . 6983 1 164 . 1 1 44 44 ASN CB C 13 37 0.2 . 1 . . . . 44 ASN CB . 6983 1 165 . 1 1 44 44 ASN N N 15 120.85 0.2 . 1 . . . . 44 ASN N . 6983 1 166 . 1 1 45 45 PHE H H 1 8.57 0.02 . 1 . . . . 45 PHE HN . 6983 1 167 . 1 1 45 45 PHE C C 13 178.4 0.2 . 1 . . . . 45 PHE CO . 6983 1 168 . 1 1 45 45 PHE CA C 13 63.27 0.2 . 1 . . . . 45 PHE CA . 6983 1 169 . 1 1 45 45 PHE CB C 13 39.06 0.2 . 1 . . . . 45 PHE CB . 6983 1 170 . 1 1 45 45 PHE N N 15 123.85 0.2 . 1 . . . . 45 PHE N . 6983 1 171 . 1 1 46 46 ALA H H 1 8.86 0.02 . 1 . . . . 46 ALA HN . 6983 1 172 . 1 1 46 46 ALA C C 13 178.91 0.2 . 1 . . . . 46 ALA CO . 6983 1 173 . 1 1 46 46 ALA CA C 13 55.34 0.2 . 1 . . . . 46 ALA CA . 6983 1 174 . 1 1 46 46 ALA CB C 13 17.63 0.2 . 1 . . . . 46 ALA CB . 6983 1 175 . 1 1 46 46 ALA N N 15 120.7 0.2 . 1 . . . . 46 ALA N . 6983 1 176 . 1 1 47 47 ARG H H 1 7.04 0.02 . 1 . . . . 47 ARG HN . 6983 1 177 . 1 1 47 47 ARG C C 13 178.7 0.2 . 1 . . . . 47 ARG CO . 6983 1 178 . 1 1 47 47 ARG CA C 13 59.47 0.2 . 1 . . . . 47 ARG CA . 6983 1 179 . 1 1 47 47 ARG CB C 13 27.5 0.2 . 1 . . . . 47 ARG CB . 6983 1 180 . 1 1 47 47 ARG N N 15 116.63 0.2 . 1 . . . . 47 ARG N . 6983 1 181 . 1 1 48 48 PHE H H 1 7.56 0.02 . 1 . . . . 48 PHE HN . 6983 1 182 . 1 1 48 48 PHE C C 13 176.67 0.2 . 1 . . . . 48 PHE CO . 6983 1 183 . 1 1 48 48 PHE CA C 13 59.9 0.2 . 1 . . . . 48 PHE CA . 6983 1 184 . 1 1 48 48 PHE CB C 13 38.73 0.2 . 1 . . . . 48 PHE CB . 6983 1 185 . 1 1 48 48 PHE N N 15 123.61 0.2 . 1 . . . . 48 PHE N . 6983 1 186 . 1 1 49 49 VAL H H 1 8.87 0.02 . 1 . . . . 49 VAL HN . 6983 1 187 . 1 1 49 49 VAL C C 13 177.65 0.2 . 1 . . . . 49 VAL CO . 6983 1 188 . 1 1 49 49 VAL CA C 13 66.59 0.2 . 1 . . . . 49 VAL CA . 6983 1 189 . 1 1 49 49 VAL CB C 13 30.35 0.2 . 1 . . . . 49 VAL CB . 6983 1 190 . 1 1 49 49 VAL N N 15 120.94 0.2 . 1 . . . . 49 VAL N . 6983 1 191 . 1 1 50 50 ALA H H 1 8.46 0.02 . 1 . . . . 50 ALA HN . 6983 1 192 . 1 1 50 50 ALA C C 13 178.38 0.2 . 1 . . . . 50 ALA CO . 6983 1 193 . 1 1 50 50 ALA CA C 13 56.05 0.2 . 1 . . . . 50 ALA CA . 6983 1 194 . 1 1 50 50 ALA CB C 13 17.1 0.2 . 1 . . . . 50 ALA CB . 6983 1 195 . 1 1 50 50 ALA N N 15 122.02 0.2 . 1 . . . . 50 ALA N . 6983 1 196 . 1 1 51 51 ALA H H 1 7.09 0.02 . 1 . . . . 51 ALA HN . 6983 1 197 . 1 1 51 51 ALA C C 13 178.35 0.2 . 1 . . . . 51 ALA CO . 6983 1 198 . 1 1 51 51 ALA CA C 13 55.79 0.2 . 1 . . . . 51 ALA CA . 6983 1 199 . 1 1 51 51 ALA CB C 13 16.41 0.2 . 1 . . . . 51 ALA CB . 6983 1 200 . 1 1 51 51 ALA N N 15 121.07 0.2 . 1 . . . . 51 ALA N . 6983 1 201 . 1 1 52 52 GLN H H 1 7.9 0.02 . 1 . . . . 52 GLN HN . 6983 1 202 . 1 1 52 52 GLN C C 13 179.72 0.2 . 1 . . . . 52 GLN CO . 6983 1 203 . 1 1 52 52 GLN CA C 13 59.51 0.2 . 1 . . . . 52 GLN CA . 6983 1 204 . 1 1 52 52 GLN CB C 13 28.92 0.2 . 1 . . . . 52 GLN CB . 6983 1 205 . 1 1 52 52 GLN N N 15 116.34 0.2 . 1 . . . . 52 GLN N . 6983 1 206 . 1 1 53 53 TYR H H 1 9.47 0.02 . 1 . . . . 53 TYR HN . 6983 1 207 . 1 1 53 53 TYR C C 13 176.05 0.2 . 1 . . . . 53 TYR CO . 6983 1 208 . 1 1 53 53 TYR CA C 13 62.19 0.2 . 1 . . . . 53 TYR CA . 6983 1 209 . 1 1 53 53 TYR CB C 13 37.65 0.2 . 1 . . . . 53 TYR CB . 6983 1 210 . 1 1 53 53 TYR N N 15 119.11 0.2 . 1 . . . . 53 TYR N . 6983 1 211 . 1 1 54 54 LEU H H 1 8.29 0.02 . 1 . . . . 54 LEU HN . 6983 1 212 . 1 1 54 54 LEU C C 13 178.87 0.2 . 1 . . . . 54 LEU CO . 6983 1 213 . 1 1 54 54 LEU CA C 13 58.19 0.2 . 1 . . . . 54 LEU CA . 6983 1 214 . 1 1 54 54 LEU CB C 13 42.43 0.2 . 1 . . . . 54 LEU CB . 6983 1 215 . 1 1 54 54 LEU N N 15 120.05 0.2 . 1 . . . . 54 LEU N . 6983 1 216 . 1 1 55 55 PHE H H 1 8.44 0.02 . 1 . . . . 55 PHE HN . 6983 1 217 . 1 1 55 55 PHE C C 13 177.17 0.2 . 1 . . . . 55 PHE CO . 6983 1 218 . 1 1 55 55 PHE CA C 13 60.23 0.2 . 1 . . . . 55 PHE CA . 6983 1 219 . 1 1 55 55 PHE CB C 13 39.55 0.2 . 1 . . . . 55 PHE CB . 6983 1 220 . 1 1 55 55 PHE N N 15 122.02 0.2 . 1 . . . . 55 PHE N . 6983 1 221 . 1 1 56 56 GLN H H 1 8.38 0.02 . 1 . . . . 56 GLN HN . 6983 1 222 . 1 1 56 56 GLN C C 13 178.81 0.2 . 1 . . . . 56 GLN CO . 6983 1 223 . 1 1 56 56 GLN CA C 13 58.07 0.2 . 1 . . . . 56 GLN CA . 6983 1 224 . 1 1 56 56 GLN CB C 13 27.2 0.2 . 1 . . . . 56 GLN CB . 6983 1 225 . 1 1 56 56 GLN N N 15 114.81 0.2 . 1 . . . . 56 GLN N . 6983 1 226 . 1 1 57 57 HIS H H 1 9.08 0.02 . 1 . . . . 57 HIS HN . 6983 1 227 . 1 1 57 57 HIS C C 13 178.01 0.2 . 1 . . . . 57 HIS CO . 6983 1 228 . 1 1 57 57 HIS CA C 13 59.25 0.2 . 1 . . . . 57 HIS CA . 6983 1 229 . 1 1 57 57 HIS CB C 13 28.15 0.2 . 1 . . . . 57 HIS CB . 6983 1 230 . 1 1 57 57 HIS N N 15 121.85 0.2 . 1 . . . . 57 HIS N . 6983 1 231 . 1 1 58 58 ASP H H 1 7.86 0.02 . 1 . . . . 58 ASP HN . 6983 1 232 . 1 1 58 58 ASP C C 13 175.57 0.2 . 1 . . . . 58 ASP CO . 6983 1 233 . 1 1 58 58 ASP CA C 13 57.73 0.2 . 1 . . . . 58 ASP CA . 6983 1 234 . 1 1 58 58 ASP CB C 13 40.27 0.2 . 1 . . . . 58 ASP CB . 6983 1 235 . 1 1 58 58 ASP N N 15 122.28 0.2 . 1 . . . . 58 ASP N . 6983 1 236 . 1 1 59 59 LEU H H 1 6.67 0.02 . 1 . . . . 59 LEU HN . 6983 1 237 . 1 1 59 59 LEU C C 13 177.94 0.2 . 1 . . . . 59 LEU CO . 6983 1 238 . 1 1 59 59 LEU CA C 13 54.09 0.2 . 1 . . . . 59 LEU CA . 6983 1 239 . 1 1 59 59 LEU CB C 13 42.62 0.2 . 1 . . . . 59 LEU CB . 6983 1 240 . 1 1 59 59 LEU N N 15 112.77 0.2 . 1 . . . . 59 LEU N . 6983 1 241 . 1 1 60 60 GLU H H 1 7.46 0.02 . 1 . . . . 60 GLU HN . 6983 1 242 . 1 1 60 60 GLU C C 13 174.09 0.2 . 1 . . . . 60 GLU CO . 6983 1 243 . 1 1 60 60 GLU N N 15 124.77 0.2 . 1 . . . . 60 GLU N . 6983 1 244 . 1 1 61 61 PRO C C 13 178.37 0.2 . 1 . . . . 61 PRO CO . 6983 1 245 . 1 1 61 61 PRO CA C 13 65.12 0.2 . 1 . . . . 61 PRO CA . 6983 1 246 . 1 1 61 61 PRO CB C 13 30.86 0.2 . 1 . . . . 61 PRO CB . 6983 1 247 . 1 1 62 62 LEU H H 1 7.57 0.02 . 1 . . . . 62 LEU HN . 6983 1 248 . 1 1 62 62 LEU C C 13 178.13 0.2 . 1 . . . . 62 LEU CO . 6983 1 249 . 1 1 62 62 LEU CA C 13 57.16 0.2 . 1 . . . . 62 LEU CA . 6983 1 250 . 1 1 62 62 LEU CB C 13 40.75 0.2 . 1 . . . . 62 LEU CB . 6983 1 251 . 1 1 62 62 LEU N N 15 116.03 0.2 . 1 . . . . 62 LEU N . 6983 1 252 . 1 1 63 63 TYR H H 1 7.76 0.02 . 1 . . . . 63 TYR HN . 6983 1 253 . 1 1 63 63 TYR C C 13 176.8 0.2 . 1 . . . . 63 TYR CO . 6983 1 254 . 1 1 63 63 TYR CA C 13 62.95 0.2 . 1 . . . . 63 TYR CA . 6983 1 255 . 1 1 63 63 TYR CB C 13 38.83 0.2 . 1 . . . . 63 TYR CB . 6983 1 256 . 1 1 63 63 TYR N N 15 115.09 0.2 . 1 . . . . 63 TYR N . 6983 1 257 . 1 1 64 64 ARG H H 1 7.32 0.02 . 1 . . . . 64 ARG HN . 6983 1 258 . 1 1 64 64 ARG C C 13 175.75 0.2 . 1 . . . . 64 ARG CO . 6983 1 259 . 1 1 64 64 ARG CA C 13 55.54 0.2 . 1 . . . . 64 ARG CA . 6983 1 260 . 1 1 64 64 ARG CB C 13 29.72 0.2 . 1 . . . . 64 ARG CB . 6983 1 261 . 1 1 64 64 ARG N N 15 111.62 0.2 . 1 . . . . 64 ARG N . 6983 1 262 . 1 1 65 65 ASN H H 1 7.2 0.02 . 1 . . . . 65 ASN HN . 6983 1 263 . 1 1 65 65 ASN C C 13 176.26 0.2 . 1 . . . . 65 ASN CO . 6983 1 264 . 1 1 65 65 ASN CA C 13 55.09 0.2 . 1 . . . . 65 ASN CA . 6983 1 265 . 1 1 65 65 ASN CB C 13 40.51 0.2 . 1 . . . . 65 ASN CB . 6983 1 266 . 1 1 65 65 ASN N N 15 122.72 0.2 . 1 . . . . 65 ASN N . 6983 1 267 . 1 1 66 66 GLU H H 1 9.09 0.02 . 1 . . . . 66 GLU HN . 6983 1 268 . 1 1 66 66 GLU C C 13 177.83 0.2 . 1 . . . . 66 GLU CO . 6983 1 269 . 1 1 66 66 GLU CA C 13 59.97 0.2 . 1 . . . . 66 GLU CA . 6983 1 270 . 1 1 66 66 GLU CB C 13 29.73 0.2 . 1 . . . . 66 GLU CB . 6983 1 271 . 1 1 66 66 GLU N N 15 128.31 0.2 . 1 . . . . 66 GLU N . 6983 1 272 . 1 1 67 67 ALA H H 1 7.89 0.02 . 1 . . . . 67 ALA HN . 6983 1 273 . 1 1 67 67 ALA C C 13 181.77 0.2 . 1 . . . . 67 ALA CO . 6983 1 274 . 1 1 67 67 ALA CA C 13 55.42 0.2 . 1 . . . . 67 ALA CA . 6983 1 275 . 1 1 67 67 ALA CB C 13 17.83 0.2 . 1 . . . . 67 ALA CB . 6983 1 276 . 1 1 67 67 ALA N N 15 122.4 0.2 . 1 . . . . 67 ALA N . 6983 1 277 . 1 1 68 68 LEU H H 1 8.4 0.02 . 1 . . . . 68 LEU HN . 6983 1 278 . 1 1 68 68 LEU C C 13 179.16 0.2 . 1 . . . . 68 LEU CO . 6983 1 279 . 1 1 68 68 LEU CA C 13 57.9 0.2 . 1 . . . . 68 LEU CA . 6983 1 280 . 1 1 68 68 LEU CB C 13 41.67 0.2 . 1 . . . . 68 LEU CB . 6983 1 281 . 1 1 68 68 LEU N N 15 119.11 0.2 . 1 . . . . 68 LEU N . 6983 1 282 . 1 1 69 69 ALA H H 1 8.36 0.02 . 1 . . . . 69 ALA HN . 6983 1 283 . 1 1 69 69 ALA C C 13 179.12 0.2 . 1 . . . . 69 ALA CO . 6983 1 284 . 1 1 69 69 ALA CA C 13 54.35 0.2 . 1 . . . . 69 ALA CA . 6983 1 285 . 1 1 69 69 ALA CB C 13 18.06 0.2 . 1 . . . . 69 ALA CB . 6983 1 286 . 1 1 69 69 ALA N N 15 122.35 0.2 . 1 . . . . 69 ALA N . 6983 1 287 . 1 1 70 70 ARG H H 1 7.25 0.02 . 1 . . . . 70 ARG HN . 6983 1 288 . 1 1 70 70 ARG C C 13 177.48 0.2 . 1 . . . . 70 ARG CO . 6983 1 289 . 1 1 70 70 ARG CA C 13 58.29 0.2 . 1 . . . . 70 ARG CA . 6983 1 290 . 1 1 70 70 ARG CB C 13 30.29 0.2 . 1 . . . . 70 ARG CB . 6983 1 291 . 1 1 70 70 ARG N N 15 114.68 0.2 . 1 . . . . 70 ARG N . 6983 1 292 . 1 1 71 71 LEU H H 1 7.07 0.02 . 1 . . . . 71 LEU HN . 6983 1 293 . 1 1 71 71 LEU C C 13 175.25 0.2 . 1 . . . . 71 LEU CO . 6983 1 294 . 1 1 71 71 LEU CA C 13 56.05 0.2 . 1 . . . . 71 LEU CA . 6983 1 295 . 1 1 71 71 LEU CB C 13 43.79 0.2 . 1 . . . . 71 LEU CB . 6983 1 296 . 1 1 71 71 LEU N N 15 118.37 0.2 . 1 . . . . 71 LEU N . 6983 1 297 . 1 1 72 72 PHE H H 1 7.95 0.02 . 1 . . . . 72 PHE HN . 6983 1 298 . 1 1 72 72 PHE C C 13 171.93 0.2 . 1 . . . . 72 PHE CO . 6983 1 299 . 1 1 72 72 PHE N N 15 115.72 0.2 . 1 . . . . 72 PHE N . 6983 1 300 . 1 1 73 73 PRO C C 13 178.31 0.2 . 1 . . . . 73 PRO CO . 6983 1 301 . 1 1 73 73 PRO CA C 13 58.64 0.2 . 1 . . . . 73 PRO CA . 6983 1 302 . 1 1 73 73 PRO CB C 13 29.01 0.2 . 1 . . . . 73 PRO CB . 6983 1 303 . 1 1 74 74 GLY H H 1 9.01 0.02 . 1 . . . . 74 GLY HN . 6983 1 304 . 1 1 74 74 GLY C C 13 176.42 0.2 . 1 . . . . 74 GLY CO . 6983 1 305 . 1 1 74 74 GLY CA C 13 46.13 0.2 . 1 . . . . 74 GLY CA . 6983 1 306 . 1 1 74 74 GLY N N 15 115.93 0.2 . 1 . . . . 74 GLY N . 6983 1 307 . 1 1 75 75 LEU H H 1 8 0.02 . 1 . . . . 75 LEU HN . 6983 1 308 . 1 1 75 75 LEU C C 13 178.13 0.2 . 1 . . . . 75 LEU CO . 6983 1 309 . 1 1 75 75 LEU CA C 13 59.21 0.2 . 1 . . . . 75 LEU CA . 6983 1 310 . 1 1 75 75 LEU CB C 13 41.56 0.2 . 1 . . . . 75 LEU CB . 6983 1 311 . 1 1 75 75 LEU N N 15 123.21 0.2 . 1 . . . . 75 LEU N . 6983 1 312 . 1 1 76 76 ALA H H 1 8.82 0.02 . 1 . . . . 76 ALA HN . 6983 1 313 . 1 1 76 76 ALA C C 13 180.78 0.2 . 1 . . . . 76 ALA CO . 6983 1 314 . 1 1 76 76 ALA CA C 13 55.81 0.2 . 1 . . . . 76 ALA CA . 6983 1 315 . 1 1 76 76 ALA CB C 13 17.88 0.2 . 1 . . . . 76 ALA CB . 6983 1 316 . 1 1 76 76 ALA N N 15 117.6 0.2 . 1 . . . . 76 ALA N . 6983 1 317 . 1 1 77 77 SER H H 1 7.92 0.02 . 1 . . . . 77 SER HN . 6983 1 318 . 1 1 77 77 SER C C 13 175.02 0.2 . 1 . . . . 77 SER CO . 6983 1 319 . 1 1 77 77 SER CA C 13 60.11 0.2 . 1 . . . . 77 SER CA . 6983 1 320 . 1 1 77 77 SER CB C 13 63.61 0.2 . 1 . . . . 77 SER CB . 6983 1 321 . 1 1 77 77 SER N N 15 111.65 0.2 . 1 . . . . 77 SER N . 6983 1 322 . 1 1 78 78 ARG H H 1 8.18 0.02 . 1 . . . . 78 ARG HN . 6983 1 323 . 1 1 78 78 ARG C C 13 176.41 0.2 . 1 . . . . 78 ARG CO . 6983 1 324 . 1 1 78 78 ARG CA C 13 56.8 0.2 . 1 . . . . 78 ARG CA . 6983 1 325 . 1 1 78 78 ARG CB C 13 30.27 0.2 . 1 . . . . 78 ARG CB . 6983 1 326 . 1 1 78 78 ARG N N 15 120.02 0.2 . 1 . . . . 78 ARG N . 6983 1 327 . 1 1 79 79 ALA H H 1 6.73 0.02 . 1 . . . . 79 ALA HN . 6983 1 328 . 1 1 79 79 ALA C C 13 178.13 0.2 . 1 . . . . 79 ALA CO . 6983 1 329 . 1 1 79 79 ALA CA C 13 56.48 0.2 . 1 . . . . 79 ALA CA . 6983 1 330 . 1 1 79 79 ALA CB C 13 19.19 0.2 . 1 . . . . 79 ALA CB . 6983 1 331 . 1 1 79 79 ALA N N 15 123.01 0.2 . 1 . . . . 79 ALA N . 6983 1 332 . 1 1 80 80 ARG H H 1 7.69 0.02 . 1 . . . . 80 ARG HN . 6983 1 333 . 1 1 80 80 ARG C C 13 175.76 0.2 . 1 . . . . 80 ARG CO . 6983 1 334 . 1 1 80 80 ARG CA C 13 55.73 0.2 . 1 . . . . 80 ARG CA . 6983 1 335 . 1 1 80 80 ARG CB C 13 32.82 0.2 . 1 . . . . 80 ARG CB . 6983 1 336 . 1 1 80 80 ARG N N 15 117.17 0.2 . 1 . . . . 80 ARG N . 6983 1 337 . 1 1 81 81 ASP H H 1 8.96 0.02 . 1 . . . . 81 ASP HN . 6983 1 338 . 1 1 81 81 ASP C C 13 177.05 0.2 . 1 . . . . 81 ASP CO . 6983 1 339 . 1 1 81 81 ASP CA C 13 58.49 0.2 . 1 . . . . 81 ASP CA . 6983 1 340 . 1 1 81 81 ASP CB C 13 38.62 0.2 . 1 . . . . 81 ASP CB . 6983 1 341 . 1 1 81 81 ASP N N 15 120.72 0.2 . 1 . . . . 81 ASP N . 6983 1 342 . 1 1 82 82 ASP H H 1 8.29 0.02 . 1 . . . . 82 ASP HN . 6983 1 343 . 1 1 82 82 ASP C C 13 179.16 0.2 . 1 . . . . 82 ASP CO . 6983 1 344 . 1 1 82 82 ASP CA C 13 57.76 0.2 . 1 . . . . 82 ASP CA . 6983 1 345 . 1 1 82 82 ASP CB C 13 40.09 0.2 . 1 . . . . 82 ASP CB . 6983 1 346 . 1 1 82 82 ASP N N 15 120.05 0.2 . 1 . . . . 82 ASP N . 6983 1 347 . 1 1 83 83 ALA H H 1 8.21 0.02 . 1 . . . . 83 ALA HN . 6983 1 348 . 1 1 83 83 ALA C C 13 178.05 0.2 . 1 . . . . 83 ALA CO . 6983 1 349 . 1 1 83 83 ALA CA C 13 55.33 0.2 . 1 . . . . 83 ALA CA . 6983 1 350 . 1 1 83 83 ALA CB C 13 17.84 0.2 . 1 . . . . 83 ALA CB . 6983 1 351 . 1 1 83 83 ALA N N 15 123.9 0.2 . 1 . . . . 83 ALA N . 6983 1 352 . 1 1 84 84 ALA H H 1 8.19 0.02 . 1 . . . . 84 ALA HN . 6983 1 353 . 1 1 84 84 ALA C C 13 178.44 0.2 . 1 . . . . 84 ALA CO . 6983 1 354 . 1 1 84 84 ALA CA C 13 55.24 0.2 . 1 . . . . 84 ALA CA . 6983 1 355 . 1 1 84 84 ALA CB C 13 17.23 0.2 . 1 . . . . 84 ALA CB . 6983 1 356 . 1 1 84 84 ALA N N 15 117.3 0.2 . 1 . . . . 84 ALA N . 6983 1 357 . 1 1 85 85 ARG H H 1 8.42 0.02 . 1 . . . . 85 ARG HN . 6983 1 358 . 1 1 85 85 ARG C C 13 178.86 0.2 . 1 . . . . 85 ARG CO . 6983 1 359 . 1 1 85 85 ARG CA C 13 60.21 0.2 . 1 . . . . 85 ARG CA . 6983 1 360 . 1 1 85 85 ARG CB C 13 29.63 0.2 . 1 . . . . 85 ARG CB . 6983 1 361 . 1 1 85 85 ARG N N 15 118.36 0.2 . 1 . . . . 85 ARG N . 6983 1 362 . 1 1 86 86 ALA H H 1 8 0.02 . 1 . . . . 86 ALA HN . 6983 1 363 . 1 1 86 86 ALA C C 13 179.98 0.2 . 1 . . . . 86 ALA CO . 6983 1 364 . 1 1 86 86 ALA CA C 13 55.43 0.2 . 1 . . . . 86 ALA CA . 6983 1 365 . 1 1 86 86 ALA CB C 13 17.21 0.2 . 1 . . . . 86 ALA CB . 6983 1 366 . 1 1 86 86 ALA N N 15 123.21 0.2 . 1 . . . . 86 ALA N . 6983 1 367 . 1 1 87 87 ASP H H 1 8.43 0.02 . 1 . . . . 87 ASP HN . 6983 1 368 . 1 1 87 87 ASP C C 13 178.95 0.2 . 1 . . . . 87 ASP CO . 6983 1 369 . 1 1 87 87 ASP CA C 13 58.54 0.2 . 1 . . . . 87 ASP CA . 6983 1 370 . 1 1 87 87 ASP CB C 13 41.25 0.2 . 1 . . . . 87 ASP CB . 6983 1 371 . 1 1 87 87 ASP N N 15 122.25 0.2 . 1 . . . . 87 ASP N . 6983 1 372 . 1 1 88 88 LEU H H 1 7.91 0.02 . 1 . . . . 88 LEU HN . 6983 1 373 . 1 1 88 88 LEU C C 13 178.77 0.2 . 1 . . . . 88 LEU CO . 6983 1 374 . 1 1 88 88 LEU CA C 13 58.7 0.2 . 1 . . . . 88 LEU CA . 6983 1 375 . 1 1 88 88 LEU CB C 13 40.38 0.2 . 1 . . . . 88 LEU CB . 6983 1 376 . 1 1 88 88 LEU N N 15 119.11 0.2 . 1 . . . . 88 LEU N . 6983 1 377 . 1 1 89 89 ALA H H 1 7.52 0.02 . 1 . . . . 89 ALA HN . 6983 1 378 . 1 1 89 89 ALA C C 13 182.38 0.2 . 1 . . . . 89 ALA CO . 6983 1 379 . 1 1 89 89 ALA CA C 13 55.06 0.2 . 1 . . . . 89 ALA CA . 6983 1 380 . 1 1 89 89 ALA CB C 13 17.45 0.2 . 1 . . . . 89 ALA CB . 6983 1 381 . 1 1 89 89 ALA N N 15 120.75 0.2 . 1 . . . . 89 ALA N . 6983 1 382 . 1 1 90 90 ASP H H 1 8.29 0.02 . 1 . . . . 90 ASP HN . 6983 1 383 . 1 1 90 90 ASP C C 13 177.52 0.2 . 1 . . . . 90 ASP CO . 6983 1 384 . 1 1 90 90 ASP CA C 13 57.52 0.2 . 1 . . . . 90 ASP CA . 6983 1 385 . 1 1 90 90 ASP CB C 13 40.09 0.2 . 1 . . . . 90 ASP CB . 6983 1 386 . 1 1 90 90 ASP N N 15 121.49 0.2 . 1 . . . . 90 ASP N . 6983 1 387 . 1 1 91 91 LEU H H 1 7.57 0.02 . 1 . . . . 91 LEU HN . 6983 1 388 . 1 1 91 91 LEU C C 13 176.88 0.2 . 1 . . . . 91 LEU CO . 6983 1 389 . 1 1 91 91 LEU CA C 13 54.93 0.2 . 1 . . . . 91 LEU CA . 6983 1 390 . 1 1 91 91 LEU CB C 13 42.45 0.2 . 1 . . . . 91 LEU CB . 6983 1 391 . 1 1 91 91 LEU N N 15 116.03 0.2 . 1 . . . . 91 LEU N . 6983 1 392 . 1 1 92 92 GLY H H 1 8.05 0.02 . 1 . . . . 92 GLY HN . 6983 1 393 . 1 1 92 92 GLY C C 13 174.05 0.2 . 1 . . . . 92 GLY CO . 6983 1 394 . 1 1 92 92 GLY CA C 13 46.21 0.2 . 1 . . . . 92 GLY CA . 6983 1 395 . 1 1 92 92 GLY N N 15 109.25 0.2 . 1 . . . . 92 GLY N . 6983 1 396 . 1 1 93 93 HIS H H 1 8.2 0.02 . 1 . . . . 93 HIS HN . 6983 1 397 . 1 1 93 93 HIS N N 15 122.71 0.2 . 1 . . . . 93 HIS N . 6983 1 398 . 1 1 94 94 PRO C C 13 177.01 0.2 . 1 . . . . 94 PRO CO . 6983 1 399 . 1 1 94 94 PRO CA C 13 62.35 0.2 . 1 . . . . 94 PRO CA . 6983 1 400 . 1 1 94 94 PRO CB C 13 32.78 0.2 . 1 . . . . 94 PRO CB . 6983 1 401 . 1 1 95 95 VAL H H 1 8.89 0.02 . 1 . . . . 95 VAL HN . 6983 1 402 . 1 1 95 95 VAL C C 13 178.22 0.2 . 1 . . . . 95 VAL CO . 6983 1 403 . 1 1 95 95 VAL N N 15 124.25 0.2 . 1 . . . . 95 VAL N . 6983 1 404 . 1 1 96 96 PRO C C 13 175.43 0.2 . 1 . . . . 96 PRO CO . 6983 1 405 . 1 1 96 96 PRO CA C 13 62.2 0.2 . 1 . . . . 96 PRO CA . 6983 1 406 . 1 1 96 96 PRO CB C 13 31.99 0.2 . 1 . . . . 96 PRO CB . 6983 1 407 . 1 1 97 97 GLU H H 1 8.42 0.02 . 1 . . . . 97 GLU HN . 6983 1 408 . 1 1 97 97 GLU C C 13 176.94 0.2 . 1 . . . . 97 GLU CO . 6983 1 409 . 1 1 97 97 GLU CA C 13 56.56 0.2 . 1 . . . . 97 GLU CA . 6983 1 410 . 1 1 97 97 GLU CB C 13 30.38 0.2 . 1 . . . . 97 GLU CB . 6983 1 411 . 1 1 97 97 GLU N N 15 119.82 0.2 . 1 . . . . 97 GLU N . 6983 1 412 . 1 1 98 98 GLY H H 1 8.45 0.02 . 1 . . . . 98 GLY HN . 6983 1 413 . 1 1 98 98 GLY C C 13 173.29 0.2 . 1 . . . . 98 GLY CO . 6983 1 414 . 1 1 98 98 GLY CA C 13 44.69 0.2 . 1 . . . . 98 GLY CA . 6983 1 415 . 1 1 98 98 GLY N N 15 111.12 0.2 . 1 . . . . 98 GLY N . 6983 1 416 . 1 1 99 99 ASP H H 1 8.66 0.02 . 1 . . . . 99 ASP HN . 6983 1 417 . 1 1 99 99 ASP C C 13 177.15 0.2 . 1 . . . . 99 ASP CO . 6983 1 418 . 1 1 99 99 ASP CA C 13 52.97 0.2 . 1 . . . . 99 ASP CA . 6983 1 419 . 1 1 99 99 ASP CB C 13 43.15 0.2 . 1 . . . . 99 ASP CB . 6983 1 420 . 1 1 99 99 ASP N N 15 119.95 0.2 . 1 . . . . 99 ASP N . 6983 1 421 . 1 1 100 100 GLN H H 1 8.74 0.02 . 1 . . . . 100 GLN HN . 6983 1 422 . 1 1 100 100 GLN C C 13 176.63 0.2 . 1 . . . . 100 GLN CO . 6983 1 423 . 1 1 100 100 GLN CA C 13 55.09 0.2 . 1 . . . . 100 GLN CA . 6983 1 424 . 1 1 100 100 GLN CB C 13 28.62 0.2 . 1 . . . . 100 GLN CB . 6983 1 425 . 1 1 100 100 GLN N N 15 117.86 0.2 . 1 . . . . 100 GLN N . 6983 1 426 . 1 1 101 101 SER H H 1 8.8 0.02 . 1 . . . . 101 SER HN . 6983 1 427 . 1 1 101 101 SER C C 13 175.32 0.2 . 1 . . . . 101 SER CO . 6983 1 428 . 1 1 101 101 SER CA C 13 62.21 0.2 . 1 . . . . 101 SER CA . 6983 1 429 . 1 1 101 101 SER CB C 13 63.33 0.2 . 1 . . . . 101 SER CB . 6983 1 430 . 1 1 101 101 SER N N 15 116.99 0.2 . 1 . . . . 101 SER N . 6983 1 431 . 1 1 102 102 VAL H H 1 8.26 0.02 . 1 . . . . 102 VAL HN . 6983 1 432 . 1 1 102 102 VAL C C 13 178.23 0.2 . 1 . . . . 102 VAL CO . 6983 1 433 . 1 1 102 102 VAL CA C 13 64.23 0.2 . 1 . . . . 102 VAL CA . 6983 1 434 . 1 1 102 102 VAL CB C 13 32.14 0.2 . 1 . . . . 102 VAL CB . 6983 1 435 . 1 1 102 102 VAL N N 15 122.86 0.2 . 1 . . . . 102 VAL N . 6983 1 436 . 1 1 103 103 ARG H H 1 8.27 0.02 . 1 . . . . 103 ARG HN . 6983 1 437 . 1 1 103 103 ARG C C 13 177.99 0.2 . 1 . . . . 103 ARG CO . 6983 1 438 . 1 1 103 103 ARG CA C 13 58.98 0.2 . 1 . . . . 103 ARG CA . 6983 1 439 . 1 1 103 103 ARG CB C 13 31.12 0.2 . 1 . . . . 103 ARG CB . 6983 1 440 . 1 1 103 103 ARG N N 15 121.45 0.2 . 1 . . . . 103 ARG N . 6983 1 441 . 1 1 104 104 GLU H H 1 7.75 0.02 . 1 . . . . 104 GLU HN . 6983 1 442 . 1 1 104 104 GLU C C 13 176.03 0.2 . 1 . . . . 104 GLU CO . 6983 1 443 . 1 1 104 104 GLU CA C 13 55.5 0.2 . 1 . . . . 104 GLU CA . 6983 1 444 . 1 1 104 104 GLU CB C 13 28.89 0.2 . 1 . . . . 104 GLU CB . 6983 1 445 . 1 1 104 104 GLU N N 15 114.31 0.2 . 1 . . . . 104 GLU N . 6983 1 446 . 1 1 105 105 ALA H H 1 7.15 0.02 . 1 . . . . 105 ALA HN . 6983 1 447 . 1 1 105 105 ALA C C 13 177.01 0.2 . 1 . . . . 105 ALA CO . 6983 1 448 . 1 1 105 105 ALA CA C 13 52.88 0.2 . 1 . . . . 105 ALA CA . 6983 1 449 . 1 1 105 105 ALA CB C 13 18.54 0.2 . 1 . . . . 105 ALA CB . 6983 1 450 . 1 1 105 105 ALA N N 15 122.78 0.2 . 1 . . . . 105 ALA N . 6983 1 451 . 1 1 106 106 ASP H H 1 8.35 0.02 . 1 . . . . 106 ASP HN . 6983 1 452 . 1 1 106 106 ASP C C 13 175.39 0.2 . 1 . . . . 106 ASP CO . 6983 1 453 . 1 1 106 106 ASP CA C 13 53.33 0.2 . 1 . . . . 106 ASP CA . 6983 1 454 . 1 1 106 106 ASP CB C 13 39.51 0.2 . 1 . . . . 106 ASP CB . 6983 1 455 . 1 1 106 106 ASP N N 15 120.71 0.2 . 1 . . . . 106 ASP N . 6983 1 456 . 1 1 107 107 LEU H H 1 7.69 0.02 . 1 . . . . 107 LEU HN . 6983 1 457 . 1 1 107 107 LEU C C 13 177.69 0.2 . 1 . . . . 107 LEU CO . 6983 1 458 . 1 1 107 107 LEU CA C 13 55.11 0.2 . 1 . . . . 107 LEU CA . 6983 1 459 . 1 1 107 107 LEU CB C 13 43.05 0.2 . 1 . . . . 107 LEU CB . 6983 1 460 . 1 1 107 107 LEU N N 15 121.45 0.2 . 1 . . . . 107 LEU N . 6983 1 461 . 1 1 108 108 SER H H 1 8.46 0.02 . 1 . . . . 108 SER HN . 6983 1 462 . 1 1 108 108 SER C C 13 173.98 0.2 . 1 . . . . 108 SER CO . 6983 1 463 . 1 1 108 108 SER CA C 13 58.3 0.2 . 1 . . . . 108 SER CA . 6983 1 464 . 1 1 108 108 SER CB C 13 65.14 0.2 . 1 . . . . 108 SER CB . 6983 1 465 . 1 1 108 108 SER N N 15 118.91 0.2 . 1 . . . . 108 SER N . 6983 1 466 . 1 1 109 109 LEU H H 1 8.51 0.02 . 1 . . . . 109 LEU HN . 6983 1 467 . 1 1 109 109 LEU C C 13 178.3 0.2 . 1 . . . . 109 LEU CO . 6983 1 468 . 1 1 109 109 LEU CA C 13 59.46 0.2 . 1 . . . . 109 LEU CA . 6983 1 469 . 1 1 109 109 LEU CB C 13 41.41 0.2 . 1 . . . . 109 LEU CB . 6983 1 470 . 1 1 109 109 LEU N N 15 123.13 0.2 . 1 . . . . 109 LEU N . 6983 1 471 . 1 1 110 110 ALA H H 1 8.26 0.02 . 1 . . . . 110 ALA HN . 6983 1 472 . 1 1 110 110 ALA C C 13 178.61 0.2 . 1 . . . . 110 ALA CO . 6983 1 473 . 1 1 110 110 ALA CA C 13 55.74 0.2 . 1 . . . . 110 ALA CA . 6983 1 474 . 1 1 110 110 ALA CB C 13 19.95 0.2 . 1 . . . . 110 ALA CB . 6983 1 475 . 1 1 110 110 ALA N N 15 116.93 0.2 . 1 . . . . 110 ALA N . 6983 1 476 . 1 1 111 111 GLU H H 1 7.37 0.02 . 1 . . . . 111 GLU HN . 6983 1 477 . 1 1 111 111 GLU C C 13 179.88 0.2 . 1 . . . . 111 GLU CO . 6983 1 478 . 1 1 111 111 GLU CA C 13 59.43 0.2 . 1 . . . . 111 GLU CA . 6983 1 479 . 1 1 111 111 GLU CB C 13 31.14 0.2 . 1 . . . . 111 GLU CB . 6983 1 480 . 1 1 111 111 GLU N N 15 115.51 0.2 . 1 . . . . 111 GLU N . 6983 1 481 . 1 1 112 112 ALA H H 1 8.58 0.02 . 1 . . . . 112 ALA HN . 6983 1 482 . 1 1 112 112 ALA C C 13 179.32 0.2 . 1 . . . . 112 ALA CO . 6983 1 483 . 1 1 112 112 ALA CA C 13 55.38 0.2 . 1 . . . . 112 ALA CA . 6983 1 484 . 1 1 112 112 ALA CB C 13 19.13 0.2 . 1 . . . . 112 ALA CB . 6983 1 485 . 1 1 112 112 ALA N N 15 120.83 0.2 . 1 . . . . 112 ALA N . 6983 1 486 . 1 1 113 113 LEU H H 1 8.04 0.02 . 1 . . . . 113 LEU HN . 6983 1 487 . 1 1 113 113 LEU C C 13 179.08 0.2 . 1 . . . . 113 LEU CO . 6983 1 488 . 1 1 113 113 LEU CA C 13 58.31 0.2 . 1 . . . . 113 LEU CA . 6983 1 489 . 1 1 113 113 LEU CB C 13 41.47 0.2 . 1 . . . . 113 LEU CB . 6983 1 490 . 1 1 113 113 LEU N N 15 115.68 0.2 . 1 . . . . 113 LEU N . 6983 1 491 . 1 1 114 114 GLY H H 1 7.55 0.02 . 1 . . . . 114 GLY HN . 6983 1 492 . 1 1 114 114 GLY C C 13 175.33 0.2 . 1 . . . . 114 GLY CO . 6983 1 493 . 1 1 114 114 GLY CA C 13 47.85 0.2 . 1 . . . . 114 GLY CA . 6983 1 494 . 1 1 114 114 GLY N N 15 104.14 0.2 . 1 . . . . 114 GLY N . 6983 1 495 . 1 1 115 115 TRP H H 1 7.38 0.02 . 1 . . . . 115 TRP HN . 6983 1 496 . 1 1 115 115 TRP C C 13 178.6 0.2 . 1 . . . . 115 TRP CO . 6983 1 497 . 1 1 115 115 TRP CA C 13 62.03 0.2 . 1 . . . . 115 TRP CA . 6983 1 498 . 1 1 115 115 TRP CB C 13 27.94 0.2 . 1 . . . . 115 TRP CB . 6983 1 499 . 1 1 115 115 TRP N N 15 121.4 0.2 . 1 . . . . 115 TRP N . 6983 1 500 . 1 1 116 116 LEU H H 1 8.29 0.02 . 1 . . . . 116 LEU HN . 6983 1 501 . 1 1 116 116 LEU C C 13 177.99 0.2 . 1 . . . . 116 LEU CO . 6983 1 502 . 1 1 116 116 LEU CA C 13 57.67 0.2 . 1 . . . . 116 LEU CA . 6983 1 503 . 1 1 116 116 LEU CB C 13 42.02 0.2 . 1 . . . . 116 LEU CB . 6983 1 504 . 1 1 116 116 LEU N N 15 117.2 0.2 . 1 . . . . 116 LEU N . 6983 1 505 . 1 1 117 117 PHE H H 1 8.37 0.02 . 1 . . . . 117 PHE HN . 6983 1 506 . 1 1 117 117 PHE C C 13 175.3 0.2 . 1 . . . . 117 PHE CO . 6983 1 507 . 1 1 117 117 PHE CA C 13 62.21 0.2 . 1 . . . . 117 PHE CA . 6983 1 508 . 1 1 117 117 PHE CB C 13 38.71 0.2 . 1 . . . . 117 PHE CB . 6983 1 509 . 1 1 117 117 PHE N N 15 119.39 0.2 . 1 . . . . 117 PHE N . 6983 1 510 . 1 1 118 118 VAL H H 1 6.76 0.02 . 1 . . . . 118 VAL HN . 6983 1 511 . 1 1 118 118 VAL C C 13 176.04 0.2 . 1 . . . . 118 VAL CO . 6983 1 512 . 1 1 118 118 VAL CA C 13 64.4 0.2 . 1 . . . . 118 VAL CA . 6983 1 513 . 1 1 118 118 VAL CB C 13 29.76 0.2 . 1 . . . . 118 VAL CB . 6983 1 514 . 1 1 118 118 VAL N N 15 117.66 0.2 . 1 . . . . 118 VAL N . 6983 1 515 . 1 1 119 119 SER H H 1 7.39 0.02 . 1 . . . . 119 SER HN . 6983 1 516 . 1 1 119 119 SER C C 13 179.1 0.2 . 1 . . . . 119 SER CO . 6983 1 517 . 1 1 119 119 SER CA C 13 61.12 0.2 . 1 . . . . 119 SER CA . 6983 1 518 . 1 1 119 119 SER CB C 13 63.36 0.2 . 1 . . . . 119 SER CB . 6983 1 519 . 1 1 119 119 SER N N 15 111.17 0.2 . 1 . . . . 119 SER N . 6983 1 520 . 1 1 120 120 GLU H H 1 8.71 0.02 . 1 . . . . 120 GLU HN . 6983 1 521 . 1 1 120 120 GLU C C 13 179.34 0.2 . 1 . . . . 120 GLU CO . 6983 1 522 . 1 1 120 120 GLU CA C 13 58.6 0.2 . 1 . . . . 120 GLU CA . 6983 1 523 . 1 1 120 120 GLU CB C 13 28.03 0.2 . 1 . . . . 120 GLU CB . 6983 1 524 . 1 1 120 120 GLU N N 15 116.94 0.2 . 1 . . . . 120 GLU N . 6983 1 525 . 1 1 121 121 GLY H H 1 7.35 0.02 . 1 . . . . 121 GLY HN . 6983 1 526 . 1 1 121 121 GLY N N 15 111.69 0.2 . 1 . . . . 121 GLY N . 6983 1 527 . 1 1 123 123 LYS H H 1 10.18 0.02 . 1 . . . . 123 LYS HN . 6983 1 528 . 1 1 123 123 LYS N N 15 130.05 0.2 . 1 . . . . 123 LYS N . 6983 1 529 . 1 1 124 124 LEU H H 1 9.5 0.02 . 1 . . . . 124 LEU HN . 6983 1 530 . 1 1 124 124 LEU N N 15 120.6 0.2 . 1 . . . . 124 LEU N . 6983 1 531 . 1 1 125 125 GLY N N 15 132.7 0.2 . 1 . . . . 125 GLY N . 6983 1 532 . 1 1 126 126 ALA H H 1 14.8 0.02 . 1 . . . . 126 ALA HN . 6983 1 533 . 1 1 126 126 ALA CA C 13 59.15 0.2 . 1 . . . . 126 ALA CA . 6983 1 534 . 1 1 126 126 ALA CB C 13 22.01 0.2 . 1 . . . . 126 ALA CB . 6983 1 535 . 1 1 126 126 ALA N N 15 126.9 0.2 . 1 . . . . 126 ALA N . 6983 1 536 . 1 1 127 127 ALA H H 1 8.61 0.02 . 1 . . . . 127 ALA HN . 6983 1 537 . 1 1 127 127 ALA CA C 13 55.32 0.2 . 1 . . . . 127 ALA CA . 6983 1 538 . 1 1 127 127 ALA CB C 13 17.89 0.2 . 1 . . . . 127 ALA CB . 6983 1 539 . 1 1 127 127 ALA N N 15 119.82 0.2 . 1 . . . . 127 ALA N . 6983 1 540 . 1 1 128 128 PHE H H 1 8.2 0.02 . 1 . . . . 128 PHE HN . 6983 1 541 . 1 1 128 128 PHE N N 15 117.29 0.2 . 1 . . . . 128 PHE N . 6983 1 542 . 1 1 129 129 LEU H H 1 8.14 0.02 . 1 . . . . 129 LEU HN . 6983 1 543 . 1 1 129 129 LEU C C 13 178.29 0.2 . 1 . . . . 129 LEU CO . 6983 1 544 . 1 1 129 129 LEU CA C 13 58.25 0.2 . 1 . . . . 129 LEU CA . 6983 1 545 . 1 1 129 129 LEU CB C 13 44.31 0.2 . 1 . . . . 129 LEU CB . 6983 1 546 . 1 1 129 129 LEU N N 15 119.98 0.2 . 1 . . . . 129 LEU N . 6983 1 547 . 1 1 130 130 PHE H H 1 9.86 0.02 . 1 . . . . 130 PHE HN . 6983 1 548 . 1 1 130 130 PHE C C 13 177.54 0.2 . 1 . . . . 130 PHE CO . 6983 1 549 . 1 1 130 130 PHE CA C 13 62.7 0.2 . 1 . . . . 130 PHE CA . 6983 1 550 . 1 1 130 130 PHE CB C 13 39.3 0.2 . 1 . . . . 130 PHE CB . 6983 1 551 . 1 1 130 130 PHE N N 15 119.76 0.2 . 1 . . . . 130 PHE N . 6983 1 552 . 1 1 131 131 LYS H H 1 7.12 0.02 . 1 . . . . 131 LYS HN . 6983 1 553 . 1 1 131 131 LYS C C 13 179.99 0.2 . 1 . . . . 131 LYS CO . 6983 1 554 . 1 1 131 131 LYS CA C 13 59.08 0.2 . 1 . . . . 131 LYS CA . 6983 1 555 . 1 1 131 131 LYS CB C 13 32.32 0.2 . 1 . . . . 131 LYS CB . 6983 1 556 . 1 1 131 131 LYS N N 15 116.78 0.2 . 1 . . . . 131 LYS N . 6983 1 557 . 1 1 132 132 LYS H H 1 7.33 0.02 . 1 . . . . 132 LYS HN . 6983 1 558 . 1 1 132 132 LYS C C 13 178.77 0.2 . 1 . . . . 132 LYS CO . 6983 1 559 . 1 1 132 132 LYS CA C 13 59.83 0.2 . 1 . . . . 132 LYS CA . 6983 1 560 . 1 1 132 132 LYS CB C 13 30.59 0.2 . 1 . . . . 132 LYS CB . 6983 1 561 . 1 1 132 132 LYS N N 15 119.69 0.2 . 1 . . . . 132 LYS N . 6983 1 562 . 1 1 133 133 ALA H H 1 8.06 0.02 . 1 . . . . 133 ALA HN . 6983 1 563 . 1 1 133 133 ALA C C 13 178.51 0.2 . 1 . . . . 133 ALA CO . 6983 1 564 . 1 1 133 133 ALA CA C 13 54.38 0.2 . 1 . . . . 133 ALA CA . 6983 1 565 . 1 1 133 133 ALA CB C 13 16.84 0.2 . 1 . . . . 133 ALA CB . 6983 1 566 . 1 1 133 133 ALA N N 15 122.09 0.2 . 1 . . . . 133 ALA N . 6983 1 567 . 1 1 134 134 ALA H H 1 7.23 0.02 . 1 . . . . 134 ALA HN . 6983 1 568 . 1 1 134 134 ALA C C 13 181.4 0.2 . 1 . . . . 134 ALA CO . 6983 1 569 . 1 1 134 134 ALA CA C 13 54.84 0.2 . 1 . . . . 134 ALA CA . 6983 1 570 . 1 1 134 134 ALA CB C 13 17.71 0.2 . 1 . . . . 134 ALA CB . 6983 1 571 . 1 1 134 134 ALA N N 15 120.71 0.2 . 1 . . . . 134 ALA N . 6983 1 572 . 1 1 135 135 ALA H H 1 7.46 0.02 . 1 . . . . 135 ALA HN . 6983 1 573 . 1 1 135 135 ALA C C 13 178.86 0.2 . 1 . . . . 135 ALA CO . 6983 1 574 . 1 1 135 135 ALA CA C 13 54.44 0.2 . 1 . . . . 135 ALA CA . 6983 1 575 . 1 1 135 135 ALA CB C 13 18.52 0.2 . 1 . . . . 135 ALA CB . 6983 1 576 . 1 1 135 135 ALA N N 15 121.1 0.2 . 1 . . . . 135 ALA N . 6983 1 577 . 1 1 136 136 LEU H H 1 7.43 0.02 . 1 . . . . 136 LEU HN . 6983 1 578 . 1 1 136 136 LEU C C 13 175.31 0.2 . 1 . . . . 136 LEU CO . 6983 1 579 . 1 1 136 136 LEU CA C 13 53.7 0.2 . 1 . . . . 136 LEU CA . 6983 1 580 . 1 1 136 136 LEU CB C 13 42.29 0.2 . 1 . . . . 136 LEU CB . 6983 1 581 . 1 1 136 136 LEU N N 15 116.77 0.2 . 1 . . . . 136 LEU N . 6983 1 582 . 1 1 137 137 GLU H H 1 8.15 0.02 . 1 . . . . 137 GLU HN . 6983 1 583 . 1 1 137 137 GLU C C 13 173.69 0.2 . 1 . . . . 137 GLU CO . 6983 1 584 . 1 1 137 137 GLU CA C 13 57.49 0.2 . 1 . . . . 137 GLU CA . 6983 1 585 . 1 1 137 137 GLU CB C 13 26.43 0.2 . 1 . . . . 137 GLU CB . 6983 1 586 . 1 1 137 137 GLU N N 15 115.25 0.2 . 1 . . . . 137 GLU N . 6983 1 587 . 1 1 138 138 LEU H H 1 6.85 0.02 . 1 . . . . 138 LEU HN . 6983 1 588 . 1 1 138 138 LEU C C 13 176.28 0.2 . 1 . . . . 138 LEU CO . 6983 1 589 . 1 1 138 138 LEU CA C 13 53 0.2 . 1 . . . . 138 LEU CA . 6983 1 590 . 1 1 138 138 LEU CB C 13 42.45 0.2 . 1 . . . . 138 LEU CB . 6983 1 591 . 1 1 138 138 LEU N N 15 116.37 0.2 . 1 . . . . 138 LEU N . 6983 1 592 . 1 1 139 139 ASP H H 1 9.34 0.02 . 1 . . . . 139 ASP HN . 6983 1 593 . 1 1 139 139 ASP C C 13 175.67 0.2 . 1 . . . . 139 ASP CO . 6983 1 594 . 1 1 139 139 ASP CA C 13 54.32 0.2 . 1 . . . . 139 ASP CA . 6983 1 595 . 1 1 139 139 ASP CB C 13 40.82 0.2 . 1 . . . . 139 ASP CB . 6983 1 596 . 1 1 139 139 ASP N N 15 121.54 0.2 . 1 . . . . 139 ASP N . 6983 1 597 . 1 1 140 140 GLU H H 1 10.58 0.02 . 1 . . . . 140 GLU HN . 6983 1 598 . 1 1 140 140 GLU C C 13 174.76 0.2 . 1 . . . . 140 GLU CO . 6983 1 599 . 1 1 140 140 GLU CA C 13 58.73 0.2 . 1 . . . . 140 GLU CA . 6983 1 600 . 1 1 140 140 GLU CB C 13 28.51 0.2 . 1 . . . . 140 GLU CB . 6983 1 601 . 1 1 140 140 GLU N N 15 116.82 0.2 . 1 . . . . 140 GLU N . 6983 1 602 . 1 1 141 141 ASN H H 1 8.86 0.02 . 1 . . . . 141 ASN HN . 6983 1 603 . 1 1 141 141 ASN C C 13 174.56 0.2 . 1 . . . . 141 ASN CO . 6983 1 604 . 1 1 141 141 ASN CA C 13 53.06 0.2 . 1 . . . . 141 ASN CA . 6983 1 605 . 1 1 141 141 ASN CB C 13 41.13 0.2 . 1 . . . . 141 ASN CB . 6983 1 606 . 1 1 141 141 ASN N N 15 116.76 0.2 . 1 . . . . 141 ASN N . 6983 1 607 . 1 1 142 142 PHE H H 1 7.89 0.02 . 1 . . . . 142 PHE HN . 6983 1 608 . 1 1 142 142 PHE C C 13 175.17 0.2 . 1 . . . . 142 PHE CO . 6983 1 609 . 1 1 142 142 PHE CA C 13 58.52 0.2 . 1 . . . . 142 PHE CA . 6983 1 610 . 1 1 142 142 PHE CB C 13 40.42 0.2 . 1 . . . . 142 PHE CB . 6983 1 611 . 1 1 142 142 PHE N N 15 122.4 0.2 . 1 . . . . 142 PHE N . 6983 1 612 . 1 1 143 143 GLY H H 1 9.72 0.02 . 1 . . . . 143 GLY HN . 6983 1 613 . 1 1 143 143 GLY C C 13 170.91 0.2 . 1 . . . . 143 GLY CO . 6983 1 614 . 1 1 143 143 GLY CA C 13 47.67 0.2 . 1 . . . . 143 GLY CA . 6983 1 615 . 1 1 143 143 GLY N N 15 119.09 0.2 . 1 . . . . 143 GLY N . 6983 1 616 . 1 1 144 144 ALA H H 1 7.53 0.02 . 1 . . . . 144 ALA HN . 6983 1 617 . 1 1 144 144 ALA C C 13 179.12 0.2 . 1 . . . . 144 ALA CO . 6983 1 618 . 1 1 144 144 ALA CA C 13 51.02 0.2 . 1 . . . . 144 ALA CA . 6983 1 619 . 1 1 144 144 ALA CB C 13 18.62 0.2 . 1 . . . . 144 ALA CB . 6983 1 620 . 1 1 144 144 ALA N N 15 118.84 0.2 . 1 . . . . 144 ALA N . 6983 1 621 . 1 1 145 145 ARG H H 1 11.14 0.02 . 1 . . . . 145 ARG HN . 6983 1 622 . 1 1 145 145 ARG C C 13 183.78 0.2 . 1 . . . . 145 ARG CO . 6983 1 623 . 1 1 145 145 ARG CA C 13 60.38 0.2 . 1 . . . . 145 ARG CA . 6983 1 624 . 1 1 145 145 ARG CB C 13 31.48 0.2 . 1 . . . . 145 ARG CB . 6983 1 625 . 1 1 145 145 ARG N N 15 125.24 0.2 . 1 . . . . 145 ARG N . 6983 1 626 . 1 1 146 146 HIS H H 1 11.22 0.02 . 1 . . . . 146 HIS HN . 6983 1 627 . 1 1 146 146 HIS C C 13 174.75 0.2 . 1 . . . . 146 HIS CO . 6983 1 628 . 1 1 146 146 HIS CA C 13 59.54 0.2 . 1 . . . . 146 HIS CA . 6983 1 629 . 1 1 146 146 HIS CB C 13 27.47 0.2 . 1 . . . . 146 HIS CB . 6983 1 630 . 1 1 146 146 HIS N N 15 116.09 0.2 . 1 . . . . 146 HIS N . 6983 1 631 . 1 1 147 147 LEU H H 1 7.7 0.02 . 1 . . . . 147 LEU HN . 6983 1 632 . 1 1 147 147 LEU C C 13 175.87 0.2 . 1 . . . . 147 LEU CO . 6983 1 633 . 1 1 147 147 LEU CA C 13 54.35 0.2 . 1 . . . . 147 LEU CA . 6983 1 634 . 1 1 147 147 LEU CB C 13 44.61 0.2 . 1 . . . . 147 LEU CB . 6983 1 635 . 1 1 147 147 LEU N N 15 120.35 0.2 . 1 . . . . 147 LEU N . 6983 1 636 . 1 1 148 148 ALA H H 1 7.59 0.02 . 1 . . . . 148 ALA HN . 6983 1 637 . 1 1 148 148 ALA C C 13 176.88 0.2 . 1 . . . . 148 ALA CO . 6983 1 638 . 1 1 148 148 ALA CA C 13 52.17 0.2 . 1 . . . . 148 ALA CA . 6983 1 639 . 1 1 148 148 ALA CB C 13 20.56 0.2 . 1 . . . . 148 ALA CB . 6983 1 640 . 1 1 148 148 ALA N N 15 123.05 0.2 . 1 . . . . 148 ALA N . 6983 1 641 . 1 1 149 149 GLU H H 1 8.39 0.02 . 1 . . . . 149 GLU HN . 6983 1 642 . 1 1 149 149 GLU N N 15 122.34 0.2 . 1 . . . . 149 GLU N . 6983 1 643 . 1 1 151 151 GLU C C 13 179.47 0.2 . 1 . . . . 151 GLU CO . 6983 1 644 . 1 1 151 151 GLU CA C 13 63.86 0.2 . 1 . . . . 151 GLU CA . 6983 1 645 . 1 1 151 151 GLU CB C 13 31.39 0.2 . 1 . . . . 151 GLU CB . 6983 1 646 . 1 1 152 152 GLY H H 1 9.14 0.02 . 1 . . . . 152 GLY HN . 6983 1 647 . 1 1 152 152 GLY C C 13 174.78 0.2 . 1 . . . . 152 GLY CO . 6983 1 648 . 1 1 152 152 GLY CA C 13 45.51 0.2 . 1 . . . . 152 GLY CA . 6983 1 649 . 1 1 152 152 GLY N N 15 113.91 0.2 . 1 . . . . 152 GLY N . 6983 1 650 . 1 1 153 153 GLY H H 1 8.2 0.02 . 1 . . . . 153 GLY HN . 6983 1 651 . 1 1 153 153 GLY C C 13 175.88 0.2 . 1 . . . . 153 GLY CO . 6983 1 652 . 1 1 153 153 GLY CA C 13 44.29 0.2 . 1 . . . . 153 GLY CA . 6983 1 653 . 1 1 153 153 GLY N N 15 108.08 0.2 . 1 . . . . 153 GLY N . 6983 1 654 . 1 1 154 154 ARG H H 1 9.61 0.02 . 1 . . . . 154 ARG HN . 6983 1 655 . 1 1 154 154 ARG C C 13 178.25 0.2 . 1 . . . . 154 ARG CO . 6983 1 656 . 1 1 154 154 ARG CA C 13 59.79 0.2 . 1 . . . . 154 ARG CA . 6983 1 657 . 1 1 154 154 ARG CB C 13 31.59 0.2 . 1 . . . . 154 ARG CB . 6983 1 658 . 1 1 154 154 ARG N N 15 126.36 0.2 . 1 . . . . 154 ARG N . 6983 1 659 . 1 1 155 155 ALA H H 1 8.82 0.02 . 1 . . . . 155 ALA HN . 6983 1 660 . 1 1 155 155 ALA C C 13 180.67 0.2 . 1 . . . . 155 ALA CO . 6983 1 661 . 1 1 155 155 ALA CA C 13 55.7 0.2 . 1 . . . . 155 ALA CA . 6983 1 662 . 1 1 155 155 ALA CB C 13 17.67 0.2 . 1 . . . . 155 ALA CB . 6983 1 663 . 1 1 155 155 ALA N N 15 122.7 0.2 . 1 . . . . 155 ALA N . 6983 1 664 . 1 1 156 156 GLN H H 1 9.14 0.02 . 1 . . . . 156 GLN HN . 6983 1 665 . 1 1 156 156 GLN C C 13 179.19 0.2 . 1 . . . . 156 GLN CO . 6983 1 666 . 1 1 156 156 GLN CA C 13 59.32 0.2 . 1 . . . . 156 GLN CA . 6983 1 667 . 1 1 156 156 GLN CB C 13 27.51 0.2 . 1 . . . . 156 GLN CB . 6983 1 668 . 1 1 156 156 GLN N N 15 119.1 0.2 . 1 . . . . 156 GLN N . 6983 1 669 . 1 1 157 157 GLY H H 1 7.88 0.02 . 1 . . . . 157 GLY HN . 6983 1 670 . 1 1 157 157 GLY C C 13 177.11 0.2 . 1 . . . . 157 GLY CO . 6983 1 671 . 1 1 157 157 GLY CA C 13 47.27 0.2 . 1 . . . . 157 GLY CA . 6983 1 672 . 1 1 157 157 GLY N N 15 107.35 0.2 . 1 . . . . 157 GLY N . 6983 1 673 . 1 1 158 158 TRP H H 1 7.76 0.02 . 1 . . . . 158 TRP HN . 6983 1 674 . 1 1 158 158 TRP C C 13 176.77 0.2 . 1 . . . . 158 TRP CO . 6983 1 675 . 1 1 158 158 TRP CA C 13 58.63 0.2 . 1 . . . . 158 TRP CA . 6983 1 676 . 1 1 158 158 TRP CB C 13 30.68 0.2 . 1 . . . . 158 TRP CB . 6983 1 677 . 1 1 158 158 TRP N N 15 125.41 0.2 . 1 . . . . 158 TRP N . 6983 1 678 . 1 1 159 159 LYS H H 1 8.44 0.02 . 1 . . . . 159 LYS HN . 6983 1 679 . 1 1 159 159 LYS C C 13 179.63 0.2 . 1 . . . . 159 LYS CO . 6983 1 680 . 1 1 159 159 LYS CA C 13 59.8 0.2 . 1 . . . . 159 LYS CA . 6983 1 681 . 1 1 159 159 LYS CB C 13 32.28 0.2 . 1 . . . . 159 LYS CB . 6983 1 682 . 1 1 159 159 LYS N N 15 118.37 0.2 . 1 . . . . 159 LYS N . 6983 1 683 . 1 1 160 160 SER H H 1 8.26 0.02 . 1 . . . . 160 SER HN . 6983 1 684 . 1 1 160 160 SER C C 13 176.46 0.2 . 1 . . . . 160 SER CO . 6983 1 685 . 1 1 160 160 SER CA C 13 61.02 0.2 . 1 . . . . 160 SER CA . 6983 1 686 . 1 1 160 160 SER CB C 13 62.77 0.2 . 1 . . . . 160 SER CB . 6983 1 687 . 1 1 160 160 SER N N 15 112.72 0.2 . 1 . . . . 160 SER N . 6983 1 688 . 1 1 161 161 PHE H H 1 7.28 0.02 . 1 . . . . 161 PHE HN . 6983 1 689 . 1 1 161 161 PHE C C 13 176.57 0.2 . 1 . . . . 161 PHE CO . 6983 1 690 . 1 1 161 161 PHE CA C 13 61.99 0.2 . 1 . . . . 161 PHE CA . 6983 1 691 . 1 1 161 161 PHE CB C 13 39.33 0.2 . 1 . . . . 161 PHE CB . 6983 1 692 . 1 1 161 161 PHE N N 15 124.06 0.2 . 1 . . . . 161 PHE N . 6983 1 693 . 1 1 162 162 VAL H H 1 8.36 0.02 . 1 . . . . 162 VAL HN . 6983 1 694 . 1 1 162 162 VAL C C 13 176.44 0.2 . 1 . . . . 162 VAL CO . 6983 1 695 . 1 1 162 162 VAL CA C 13 65.9 0.2 . 1 . . . . 162 VAL CA . 6983 1 696 . 1 1 162 162 VAL CB C 13 30.72 0.2 . 1 . . . . 162 VAL CB . 6983 1 697 . 1 1 162 162 VAL N N 15 117.45 0.2 . 1 . . . . 162 VAL N . 6983 1 698 . 1 1 163 163 ALA H H 1 7.64 0.02 . 1 . . . . 163 ALA HN . 6983 1 699 . 1 1 163 163 ALA C C 13 181.09 0.2 . 1 . . . . 163 ALA CO . 6983 1 700 . 1 1 163 163 ALA CA C 13 54.94 0.2 . 1 . . . . 163 ALA CA . 6983 1 701 . 1 1 163 163 ALA CB C 13 17.89 0.2 . 1 . . . . 163 ALA CB . 6983 1 702 . 1 1 163 163 ALA N N 15 119.74 0.2 . 1 . . . . 163 ALA N . 6983 1 703 . 1 1 164 164 ILE H H 1 6.8 0.02 . 1 . . . . 164 ILE HN . 6983 1 704 . 1 1 164 164 ILE C C 13 178.87 0.2 . 1 . . . . 164 ILE CO . 6983 1 705 . 1 1 164 164 ILE CA C 13 63.9 0.2 . 1 . . . . 164 ILE CA . 6983 1 706 . 1 1 164 164 ILE CB C 13 37.21 0.2 . 1 . . . . 164 ILE CB . 6983 1 707 . 1 1 164 164 ILE N N 15 116.98 0.2 . 1 . . . . 164 ILE N . 6983 1 708 . 1 1 165 165 LEU H H 1 7.96 0.02 . 1 . . . . 165 LEU HN . 6983 1 709 . 1 1 165 165 LEU C C 13 178.31 0.2 . 1 . . . . 165 LEU CO . 6983 1 710 . 1 1 165 165 LEU CA C 13 58.45 0.2 . 1 . . . . 165 LEU CA . 6983 1 711 . 1 1 165 165 LEU CB C 13 42.2 0.2 . 1 . . . . 165 LEU CB . 6983 1 712 . 1 1 165 165 LEU N N 15 121.29 0.2 . 1 . . . . 165 LEU N . 6983 1 713 . 1 1 166 166 ASP H H 1 8.68 0.02 . 1 . . . . 166 ASP HN . 6983 1 714 . 1 1 166 166 ASP C C 13 178.24 0.2 . 1 . . . . 166 ASP CO . 6983 1 715 . 1 1 166 166 ASP CA C 13 56.88 0.2 . 1 . . . . 166 ASP CA . 6983 1 716 . 1 1 166 166 ASP CB C 13 40.06 0.2 . 1 . . . . 166 ASP CB . 6983 1 717 . 1 1 166 166 ASP N N 15 116.61 0.2 . 1 . . . . 166 ASP N . 6983 1 718 . 1 1 167 167 GLY H H 1 7.5 0.02 . 1 . . . . 167 GLY HN . 6983 1 719 . 1 1 167 167 GLY C C 13 174.46 0.2 . 1 . . . . 167 GLY CO . 6983 1 720 . 1 1 167 167 GLY CA C 13 45.07 0.2 . 1 . . . . 167 GLY CA . 6983 1 721 . 1 1 167 167 GLY N N 15 106.45 0.2 . 1 . . . . 167 GLY N . 6983 1 722 . 1 1 168 168 ILE H H 1 6.83 0.02 . 1 . . . . 168 ILE HN . 6983 1 723 . 1 1 168 168 ILE C C 13 176.04 0.2 . 1 . . . . 168 ILE CO . 6983 1 724 . 1 1 168 168 ILE CA C 13 62.49 0.2 . 1 . . . . 168 ILE CA . 6983 1 725 . 1 1 168 168 ILE CB C 13 39.04 0.2 . 1 . . . . 168 ILE CB . 6983 1 726 . 1 1 168 168 ILE N N 15 121.07 0.2 . 1 . . . . 168 ILE N . 6983 1 727 . 1 1 169 169 GLU H H 1 8.71 0.02 . 1 . . . . 169 GLU HN . 6983 1 728 . 1 1 169 169 GLU C C 13 174.53 0.2 . 1 . . . . 169 GLU CO . 6983 1 729 . 1 1 169 169 GLU CA C 13 55.92 0.2 . 1 . . . . 169 GLU CA . 6983 1 730 . 1 1 169 169 GLU CB C 13 29.62 0.2 . 1 . . . . 169 GLU CB . 6983 1 731 . 1 1 169 169 GLU N N 15 129.5 0.2 . 1 . . . . 169 GLU N . 6983 1 732 . 1 1 170 170 LEU H H 1 7.89 0.02 . 1 . . . . 170 LEU HN . 6983 1 733 . 1 1 170 170 LEU C C 13 177.11 0.2 . 1 . . . . 170 LEU CO . 6983 1 734 . 1 1 170 170 LEU CA C 13 53.1 0.2 . 1 . . . . 170 LEU CA . 6983 1 735 . 1 1 170 170 LEU CB C 13 44.14 0.2 . 1 . . . . 170 LEU CB . 6983 1 736 . 1 1 170 170 LEU N N 15 124.8 0.2 . 1 . . . . 170 LEU N . 6983 1 737 . 1 1 171 171 ASN H H 1 9.49 0.02 . 1 . . . . 171 ASN HN . 6983 1 738 . 1 1 171 171 ASN C C 13 175.33 0.2 . 1 . . . . 171 ASN CO . 6983 1 739 . 1 1 171 171 ASN CA C 13 51.49 0.2 . 1 . . . . 171 ASN CA . 6983 1 740 . 1 1 171 171 ASN CB C 13 38.14 0.2 . 1 . . . . 171 ASN CB . 6983 1 741 . 1 1 171 171 ASN N N 15 121.35 0.2 . 1 . . . . 171 ASN N . 6983 1 742 . 1 1 172 172 GLU H H 1 8.46 0.02 . 1 . . . . 172 GLU HN . 6983 1 743 . 1 1 172 172 GLU C C 13 179.1 0.2 . 1 . . . . 172 GLU CO . 6983 1 744 . 1 1 172 172 GLU CA C 13 60.76 0.2 . 1 . . . . 172 GLU CA . 6983 1 745 . 1 1 172 172 GLU CB C 13 29.55 0.2 . 1 . . . . 172 GLU CB . 6983 1 746 . 1 1 172 172 GLU N N 15 116.91 0.2 . 1 . . . . 172 GLU N . 6983 1 747 . 1 1 173 173 GLU H H 1 8.09 0.02 . 1 . . . . 173 GLU HN . 6983 1 748 . 1 1 173 173 GLU C C 13 179.23 0.2 . 1 . . . . 173 GLU CO . 6983 1 749 . 1 1 173 173 GLU CA C 13 59.31 0.2 . 1 . . . . 173 GLU CA . 6983 1 750 . 1 1 173 173 GLU CB C 13 29 0.2 . 1 . . . . 173 GLU CB . 6983 1 751 . 1 1 173 173 GLU N N 15 121 0.2 . 1 . . . . 173 GLU N . 6983 1 752 . 1 1 174 174 GLU H H 1 8.58 0.02 . 1 . . . . 174 GLU HN . 6983 1 753 . 1 1 174 174 GLU C C 13 178.69 0.2 . 1 . . . . 174 GLU CO . 6983 1 754 . 1 1 174 174 GLU CA C 13 59.01 0.2 . 1 . . . . 174 GLU CA . 6983 1 755 . 1 1 174 174 GLU CB C 13 31.18 0.2 . 1 . . . . 174 GLU CB . 6983 1 756 . 1 1 174 174 GLU N N 15 120.42 0.2 . 1 . . . . 174 GLU N . 6983 1 757 . 1 1 175 175 GLU H H 1 8.65 0.02 . 1 . . . . 175 GLU HN . 6983 1 758 . 1 1 175 175 GLU C C 13 180.59 0.2 . 1 . . . . 175 GLU CO . 6983 1 759 . 1 1 175 175 GLU CA C 13 59.16 0.2 . 1 . . . . 175 GLU CA . 6983 1 760 . 1 1 175 175 GLU CB C 13 29.05 0.2 . 1 . . . . 175 GLU CB . 6983 1 761 . 1 1 175 175 GLU N N 15 119.49 0.2 . 1 . . . . 175 GLU N . 6983 1 762 . 1 1 176 176 ARG H H 1 7.45 0.02 . 1 . . . . 176 ARG HN . 6983 1 763 . 1 1 176 176 ARG C C 13 179.77 0.2 . 1 . . . . 176 ARG CO . 6983 1 764 . 1 1 176 176 ARG CA C 13 59.83 0.2 . 1 . . . . 176 ARG CA . 6983 1 765 . 1 1 176 176 ARG CB C 13 29.85 0.2 . 1 . . . . 176 ARG CB . 6983 1 766 . 1 1 176 176 ARG N N 15 118.98 0.2 . 1 . . . . 176 ARG N . 6983 1 767 . 1 1 177 177 LEU H H 1 8.03 0.02 . 1 . . . . 177 LEU HN . 6983 1 768 . 1 1 177 177 LEU C C 13 178.5 0.2 . 1 . . . . 177 LEU CO . 6983 1 769 . 1 1 177 177 LEU CA C 13 57.84 0.2 . 1 . . . . 177 LEU CA . 6983 1 770 . 1 1 177 177 LEU CB C 13 40.13 0.2 . 1 . . . . 177 LEU CB . 6983 1 771 . 1 1 177 177 LEU N N 15 122.52 0.2 . 1 . . . . 177 LEU N . 6983 1 772 . 1 1 178 178 ALA H H 1 8.19 0.02 . 1 . . . . 178 ALA HN . 6983 1 773 . 1 1 178 178 ALA C C 13 179.32 0.2 . 1 . . . . 178 ALA CO . 6983 1 774 . 1 1 178 178 ALA CA C 13 55.66 0.2 . 1 . . . . 178 ALA CA . 6983 1 775 . 1 1 178 178 ALA CB C 13 16.37 0.2 . 1 . . . . 178 ALA CB . 6983 1 776 . 1 1 178 178 ALA N N 15 123.62 0.2 . 1 . . . . 178 ALA N . 6983 1 777 . 1 1 179 179 ALA H H 1 7.21 0.02 . 1 . . . . 179 ALA HN . 6983 1 778 . 1 1 179 179 ALA C C 13 179.66 0.2 . 1 . . . . 179 ALA CO . 6983 1 779 . 1 1 179 179 ALA CA C 13 54.81 0.2 . 1 . . . . 179 ALA CA . 6983 1 780 . 1 1 179 179 ALA CB C 13 18.06 0.2 . 1 . . . . 179 ALA CB . 6983 1 781 . 1 1 179 179 ALA N N 15 118.39 0.2 . 1 . . . . 179 ALA N . 6983 1 782 . 1 1 180 180 LYS H H 1 8.11 0.02 . 1 . . . . 180 LYS HN . 6983 1 783 . 1 1 180 180 LYS C C 13 178.07 0.2 . 1 . . . . 180 LYS CO . 6983 1 784 . 1 1 180 180 LYS CA C 13 59.61 0.2 . 1 . . . . 180 LYS CA . 6983 1 785 . 1 1 180 180 LYS CB C 13 32.95 0.2 . 1 . . . . 180 LYS CB . 6983 1 786 . 1 1 180 180 LYS N N 15 121.53 0.2 . 1 . . . . 180 LYS N . 6983 1 787 . 1 1 181 181 GLY H H 1 8.77 0.02 . 1 . . . . 181 GLY HN . 6983 1 788 . 1 1 181 181 GLY C C 13 173.64 0.2 . 1 . . . . 181 GLY CO . 6983 1 789 . 1 1 181 181 GLY CA C 13 47.22 0.2 . 1 . . . . 181 GLY CA . 6983 1 790 . 1 1 181 181 GLY N N 15 106.57 0.2 . 1 . . . . 181 GLY N . 6983 1 791 . 1 1 182 182 ALA H H 1 7.49 0.02 . 1 . . . . 182 ALA HN . 6983 1 792 . 1 1 182 182 ALA C C 13 178.95 0.2 . 1 . . . . 182 ALA CO . 6983 1 793 . 1 1 182 182 ALA CA C 13 54.2 0.2 . 1 . . . . 182 ALA CA . 6983 1 794 . 1 1 182 182 ALA CB C 13 17.51 0.2 . 1 . . . . 182 ALA CB . 6983 1 795 . 1 1 182 182 ALA N N 15 121.05 0.2 . 1 . . . . 182 ALA N . 6983 1 796 . 1 1 183 183 SER H H 1 7.76 0.02 . 1 . . . . 183 SER HN . 6983 1 797 . 1 1 183 183 SER C C 13 177.46 0.2 . 1 . . . . 183 SER CO . 6983 1 798 . 1 1 183 183 SER CA C 13 52.87 0.2 . 1 . . . . 183 SER CA . 6983 1 799 . 1 1 183 183 SER CB C 13 62.92 0.2 . 1 . . . . 183 SER CB . 6983 1 800 . 1 1 183 183 SER N N 15 112.49 0.2 . 1 . . . . 183 SER N . 6983 1 801 . 1 1 184 184 ASP H H 1 9.15 0.02 . 1 . . . . 184 ASP HN . 6983 1 802 . 1 1 184 184 ASP C C 13 178.46 0.2 . 1 . . . . 184 ASP CO . 6983 1 803 . 1 1 184 184 ASP CA C 13 56.99 0.2 . 1 . . . . 184 ASP CA . 6983 1 804 . 1 1 184 184 ASP CB C 13 39.25 0.2 . 1 . . . . 184 ASP CB . 6983 1 805 . 1 1 184 184 ASP N N 15 122.41 0.2 . 1 . . . . 184 ASP N . 6983 1 806 . 1 1 185 185 ALA H H 1 7.55 0.02 . 1 . . . . 185 ALA HN . 6983 1 807 . 1 1 185 185 ALA C C 13 179.12 0.2 . 1 . . . . 185 ALA CO . 6983 1 808 . 1 1 185 185 ALA CA C 13 54.5 0.2 . 1 . . . . 185 ALA CA . 6983 1 809 . 1 1 185 185 ALA CB C 13 17.83 0.2 . 1 . . . . 185 ALA CB . 6983 1 810 . 1 1 185 185 ALA N N 15 125.46 0.2 . 1 . . . . 185 ALA N . 6983 1 811 . 1 1 186 186 PHE H H 1 7.09 0.02 . 1 . . . . 186 PHE HN . 6983 1 812 . 1 1 186 186 PHE C C 13 178.8 0.2 . 1 . . . . 186 PHE CO . 6983 1 813 . 1 1 186 186 PHE CA C 13 63.89 0.2 . 1 . . . . 186 PHE CA . 6983 1 814 . 1 1 186 186 PHE CB C 13 39.38 0.2 . 1 . . . . 186 PHE CB . 6983 1 815 . 1 1 186 186 PHE N N 15 114.95 0.2 . 1 . . . . 186 PHE N . 6983 1 816 . 1 1 187 187 ASN H H 1 7.55 0.02 . 1 . . . . 187 ASN HN . 6983 1 817 . 1 1 187 187 ASN C C 13 177.46 0.2 . 1 . . . . 187 ASN CO . 6983 1 818 . 1 1 187 187 ASN CA C 13 55.88 0.2 . 1 . . . . 187 ASN CA . 6983 1 819 . 1 1 187 187 ASN CB C 13 37.62 0.2 . 1 . . . . 187 ASN CB . 6983 1 820 . 1 1 187 187 ASN N N 15 117.29 0.2 . 1 . . . . 187 ASN N . 6983 1 821 . 1 1 188 188 ARG H H 1 8.45 0.02 . 1 . . . . 188 ARG HN . 6983 1 822 . 1 1 188 188 ARG C C 13 177.26 0.2 . 1 . . . . 188 ARG CO . 6983 1 823 . 1 1 188 188 ARG CA C 13 57.62 0.2 . 1 . . . . 188 ARG CA . 6983 1 824 . 1 1 188 188 ARG CB C 13 30.67 0.2 . 1 . . . . 188 ARG CB . 6983 1 825 . 1 1 188 188 ARG N N 15 121.4 0.2 . 1 . . . . 188 ARG N . 6983 1 826 . 1 1 189 189 PHE H H 1 7.91 0.02 . 1 . . . . 189 PHE HN . 6983 1 827 . 1 1 189 189 PHE C C 13 177.26 0.2 . 1 . . . . 189 PHE CO . 6983 1 828 . 1 1 189 189 PHE CA C 13 62.64 0.2 . 1 . . . . 189 PHE CA . 6983 1 829 . 1 1 189 189 PHE CB C 13 38.03 0.2 . 1 . . . . 189 PHE CB . 6983 1 830 . 1 1 189 189 PHE N N 15 119.11 0.2 . 1 . . . . 189 PHE N . 6983 1 831 . 1 1 190 190 GLY H H 1 7.55 0.02 . 1 . . . . 190 GLY HN . 6983 1 832 . 1 1 190 190 GLY C C 13 175.13 0.2 . 1 . . . . 190 GLY CO . 6983 1 833 . 1 1 190 190 GLY CA C 13 47.72 0.2 . 1 . . . . 190 GLY CA . 6983 1 834 . 1 1 190 190 GLY N N 15 102.64 0.2 . 1 . . . . 190 GLY N . 6983 1 835 . 1 1 191 191 ASP H H 1 7.63 0.02 . 1 . . . . 191 ASP HN . 6983 1 836 . 1 1 191 191 ASP C C 13 179.72 0.2 . 1 . . . . 191 ASP CO . 6983 1 837 . 1 1 191 191 ASP CA C 13 57.44 0.2 . 1 . . . . 191 ASP CA . 6983 1 838 . 1 1 191 191 ASP CB C 13 40.48 0.2 . 1 . . . . 191 ASP CB . 6983 1 839 . 1 1 191 191 ASP N N 15 121.63 0.2 . 1 . . . . 191 ASP N . 6983 1 840 . 1 1 192 192 LEU H H 1 8.16 0.02 . 1 . . . . 192 LEU HN . 6983 1 841 . 1 1 192 192 LEU C C 13 178.07 0.2 . 1 . . . . 192 LEU CO . 6983 1 842 . 1 1 192 192 LEU CA C 13 57.9 0.2 . 1 . . . . 192 LEU CA . 6983 1 843 . 1 1 192 192 LEU CB C 13 41.75 0.2 . 1 . . . . 192 LEU CB . 6983 1 844 . 1 1 192 192 LEU N N 15 120.87 0.2 . 1 . . . . 192 LEU N . 6983 1 845 . 1 1 193 193 LEU H H 1 8.13 0.02 . 1 . . . . 193 LEU HN . 6983 1 846 . 1 1 193 193 LEU C C 13 178.56 0.2 . 1 . . . . 193 LEU CO . 6983 1 847 . 1 1 193 193 LEU CA C 13 57.13 0.2 . 1 . . . . 193 LEU CA . 6983 1 848 . 1 1 193 193 LEU CB C 13 42.43 0.2 . 1 . . . . 193 LEU CB . 6983 1 849 . 1 1 193 193 LEU N N 15 119.22 0.2 . 1 . . . . 193 LEU N . 6983 1 850 . 1 1 194 194 GLU H H 1 7.64 0.02 . 1 . . . . 194 GLU HN . 6983 1 851 . 1 1 194 194 GLU C C 13 179.69 0.2 . 1 . . . . 194 GLU CO . 6983 1 852 . 1 1 194 194 GLU CA C 13 58.56 0.2 . 1 . . . . 194 GLU CA . 6983 1 853 . 1 1 194 194 GLU CB C 13 28.84 0.2 . 1 . . . . 194 GLU CB . 6983 1 854 . 1 1 194 194 GLU N N 15 115.14 0.2 . 1 . . . . 194 GLU N . 6983 1 855 . 1 1 195 195 ARG H H 1 7.69 0.02 . 1 . . . . 195 ARG HN . 6983 1 856 . 1 1 195 195 ARG C C 13 179.88 0.2 . 1 . . . . 195 ARG CO . 6983 1 857 . 1 1 195 195 ARG CA C 13 59.33 0.2 . 1 . . . . 195 ARG CA . 6983 1 858 . 1 1 195 195 ARG CB C 13 30.25 0.2 . 1 . . . . 195 ARG CB . 6983 1 859 . 1 1 195 195 ARG N N 15 118.1 0.2 . 1 . . . . 195 ARG N . 6983 1 860 . 1 1 196 196 THR H H 1 8.73 0.02 . 1 . . . . 196 THR HN . 6983 1 861 . 1 1 196 196 THR C C 13 177.42 0.2 . 1 . . . . 196 THR CO . 6983 1 862 . 1 1 196 196 THR CA C 13 65.1 0.2 . 1 . . . . 196 THR CA . 6983 1 863 . 1 1 196 196 THR CB C 13 67.97 0.2 . 1 . . . . 196 THR CB . 6983 1 864 . 1 1 196 196 THR N N 15 110.79 0.2 . 1 . . . . 196 THR N . 6983 1 865 . 1 1 197 197 PHE H H 1 7.71 0.02 . 1 . . . . 197 PHE HN . 6983 1 866 . 1 1 197 197 PHE C C 13 174.16 0.2 . 1 . . . . 197 PHE CO . 6983 1 867 . 1 1 197 197 PHE CA C 13 60.33 0.2 . 1 . . . . 197 PHE CA . 6983 1 868 . 1 1 197 197 PHE CB C 13 38.42 0.2 . 1 . . . . 197 PHE CB . 6983 1 869 . 1 1 197 197 PHE N N 15 119.96 0.2 . 1 . . . . 197 PHE N . 6983 1 870 . 1 1 198 198 ALA H H 1 7.05 0.02 . 1 . . . . 198 ALA HN . 6983 1 871 . 1 1 198 198 ALA C C 13 182.82 0.2 . 1 . . . . 198 ALA CO . 6983 1 872 . 1 1 198 198 ALA N N 15 129.37 0.2 . 1 . . . . 198 ALA N . 6983 1 stop_ save_