data_26688 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26688 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of Guanylyl Cyclase Activator Protein 1 (GCAP1) mutant V77E in a Ca2+-free/Mg2+-bound Activator State ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-08 _Entry.Accession_date 2015-10-08 _Entry.Last_release_date 2015-12-28 _Entry.Original_release_date 2015-12-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sunghyuk Lim . . . . 26688 2 James Ames . B. . . 26688 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26688 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 283 26688 '15N chemical shifts' 113 26688 '1H chemical shifts' 188 26688 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-07-08 2015-10-08 update BMRB 'update entry citation' 26688 1 . . 2015-12-28 2015-10-08 original author 'original release' 26688 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26688 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26703466 _Citation.Full_citation . _Citation.Title ; Structure of Guanylyl Cyclase Activator Protein 1 (GCAP1) Mutant V77E in a Ca2+-free/Mg2+-bound Activator State ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 9 _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 4429 _Citation.Page_last 4441 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sunghyuk Lim . . . . 26688 1 2 Igor Peshenko . V. . . 26688 1 3 Elena Olshevskaya . V. . . 26688 1 4 Alexander Dizhoor . M. . . 26688 1 5 James Ames . B. . . 26688 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Activator 26688 1 GCAP1 26688 1 NMR 26688 1 'Retinal GC' 26688 1 'Retinal dystrophy' 26688 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26688 _Assembly.ID 1 _Assembly.Name 'Mg2+ -bound myrGCAP1 (V77E) mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; GCAP1 (V77E) mutant is N-terminally myristoylated. Myristoylated GCAP1 (V77E) mutant in Mg2+ ion saturated condition. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'GCAP1 (V77E) mutant' 1 $GCAP1_(V77E)_mutant A . yes native no no . . . 26688 1 2 'myristic acid' 2 $entity_MYR A . no native no no . . . 26688 1 3 'Mg2+ ion' 3 $entity_MG A . no native no no . . . 26688 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 covalent single . 1 . 1 GLY 1 1 N . 2 . 2 MYR 1 1 C1 . 'GCAP1 (V77E) mutant' 2 GLY N . 'myristic acid (PDB ID : MYR)' na na C1 26688 1 2 'metal coordination' single . 1 . 1 ASP 63 63 OD1 . 3 . 3 MG 1 1 MG . 'GCAP1 (V77E) mutant' 64 ASP OD1 . 'Mg2+ ion' na na MG 26688 1 3 'metal coordination' single . 1 . 1 ASN 65 65 OD1 . 3 . 3 MG 1 1 MG . 'GCAP1 (V77E) mutant' 66 ASN OD1 . 'Mg2+ ion' na na MG 26688 1 4 'metal coordination' single . 1 . 1 ASP 67 67 OD1 . 3 . 3 MG 1 1 MG . 'GCAP1 (V77E) mutant' 68 ASP OD1 . 'Mg2+ ion' na na MG 26688 1 5 'metal coordination' single . 1 . 1 TYR 69 69 O . 3 . 3 MG 1 1 MG . 'GCAP1 (V77E) mutant' 70 TYR O . 'Mg2+ ion' na na MG 26688 1 6 'metal coordination' single . 1 . 1 ASP 71 71 OD1 . 3 . 3 MG 1 1 MG . 'GCAP1 (V77E) mutant' 72 ASP OD1 . 'Mg2+ ion' na na MG 26688 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GCAP1_(V77E)_mutant _Entity.Sf_category entity _Entity.Sf_framecode GCAP1_(V77E)_mutant _Entity.Entry_ID 26688 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GCAP1_(V77E)_mutant _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 ; GNIMDGKSVEELSSTECHQW YKKFMTECPSGQLTLYEFRQ FFGLKNLSPWASQYVEQMFE TFDFNKDGYIDFMEYEAALS LVLKGKVEQKLRWYFKLYDV DGNGCIDRDELLTIIRAIRA INPCSDSTMTAEEFTDTVFS KIDVNGDGELSLEEFMEGVQ KDQMLLDTLTRSLDLTRIVR RLQNGEQDEEGASGRETEAA EADG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'A myristoyl group is attached to the N-terminal of the first residue glycine.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 204 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 GLY . 26688 1 2 3 ASN . 26688 1 3 4 ILE . 26688 1 4 5 MET . 26688 1 5 6 ASP . 26688 1 6 7 GLY . 26688 1 7 8 LYS . 26688 1 8 9 SER . 26688 1 9 10 VAL . 26688 1 10 11 GLU . 26688 1 11 12 GLU . 26688 1 12 13 LEU . 26688 1 13 14 SER . 26688 1 14 15 SER . 26688 1 15 16 THR . 26688 1 16 17 GLU . 26688 1 17 18 CYS . 26688 1 18 19 HIS . 26688 1 19 20 GLN . 26688 1 20 21 TRP . 26688 1 21 22 TYR . 26688 1 22 23 LYS . 26688 1 23 24 LYS . 26688 1 24 25 PHE . 26688 1 25 26 MET . 26688 1 26 27 THR . 26688 1 27 28 GLU . 26688 1 28 29 CYS . 26688 1 29 30 PRO . 26688 1 30 31 SER . 26688 1 31 32 GLY . 26688 1 32 33 GLN . 26688 1 33 34 LEU . 26688 1 34 35 THR . 26688 1 35 36 LEU . 26688 1 36 37 TYR . 26688 1 37 38 GLU . 26688 1 38 39 PHE . 26688 1 39 40 ARG . 26688 1 40 41 GLN . 26688 1 41 42 PHE . 26688 1 42 43 PHE . 26688 1 43 44 GLY . 26688 1 44 45 LEU . 26688 1 45 46 LYS . 26688 1 46 47 ASN . 26688 1 47 48 LEU . 26688 1 48 49 SER . 26688 1 49 50 PRO . 26688 1 50 51 TRP . 26688 1 51 52 ALA . 26688 1 52 53 SER . 26688 1 53 54 GLN . 26688 1 54 55 TYR . 26688 1 55 56 VAL . 26688 1 56 57 GLU . 26688 1 57 58 GLN . 26688 1 58 59 MET . 26688 1 59 60 PHE . 26688 1 60 61 GLU . 26688 1 61 62 THR . 26688 1 62 63 PHE . 26688 1 63 64 ASP . 26688 1 64 65 PHE . 26688 1 65 66 ASN . 26688 1 66 67 LYS . 26688 1 67 68 ASP . 26688 1 68 69 GLY . 26688 1 69 70 TYR . 26688 1 70 71 ILE . 26688 1 71 72 ASP . 26688 1 72 73 PHE . 26688 1 73 74 MET . 26688 1 74 75 GLU . 26688 1 75 76 TYR . 26688 1 76 77 GLU . 26688 1 77 78 ALA . 26688 1 78 79 ALA . 26688 1 79 80 LEU . 26688 1 80 81 SER . 26688 1 81 82 LEU . 26688 1 82 83 VAL . 26688 1 83 84 LEU . 26688 1 84 85 LYS . 26688 1 85 86 GLY . 26688 1 86 87 LYS . 26688 1 87 88 VAL . 26688 1 88 89 GLU . 26688 1 89 90 GLN . 26688 1 90 91 LYS . 26688 1 91 92 LEU . 26688 1 92 93 ARG . 26688 1 93 94 TRP . 26688 1 94 95 TYR . 26688 1 95 96 PHE . 26688 1 96 97 LYS . 26688 1 97 98 LEU . 26688 1 98 99 TYR . 26688 1 99 100 ASP . 26688 1 100 101 VAL . 26688 1 101 102 ASP . 26688 1 102 103 GLY . 26688 1 103 104 ASN . 26688 1 104 105 GLY . 26688 1 105 106 CYS . 26688 1 106 107 ILE . 26688 1 107 108 ASP . 26688 1 108 109 ARG . 26688 1 109 110 ASP . 26688 1 110 111 GLU . 26688 1 111 112 LEU . 26688 1 112 113 LEU . 26688 1 113 114 THR . 26688 1 114 115 ILE . 26688 1 115 116 ILE . 26688 1 116 117 ARG . 26688 1 117 118 ALA . 26688 1 118 119 ILE . 26688 1 119 120 ARG . 26688 1 120 121 ALA . 26688 1 121 122 ILE . 26688 1 122 123 ASN . 26688 1 123 124 PRO . 26688 1 124 125 CYS . 26688 1 125 126 SER . 26688 1 126 127 ASP . 26688 1 127 128 SER . 26688 1 128 129 THR . 26688 1 129 130 MET . 26688 1 130 131 THR . 26688 1 131 132 ALA . 26688 1 132 133 GLU . 26688 1 133 134 GLU . 26688 1 134 135 PHE . 26688 1 135 136 THR . 26688 1 136 137 ASP . 26688 1 137 138 THR . 26688 1 138 139 VAL . 26688 1 139 140 PHE . 26688 1 140 141 SER . 26688 1 141 142 LYS . 26688 1 142 143 ILE . 26688 1 143 144 ASP . 26688 1 144 145 VAL . 26688 1 145 146 ASN . 26688 1 146 147 GLY . 26688 1 147 148 ASP . 26688 1 148 149 GLY . 26688 1 149 150 GLU . 26688 1 150 151 LEU . 26688 1 151 152 SER . 26688 1 152 153 LEU . 26688 1 153 154 GLU . 26688 1 154 155 GLU . 26688 1 155 156 PHE . 26688 1 156 157 MET . 26688 1 157 158 GLU . 26688 1 158 159 GLY . 26688 1 159 160 VAL . 26688 1 160 161 GLN . 26688 1 161 162 LYS . 26688 1 162 163 ASP . 26688 1 163 164 GLN . 26688 1 164 165 MET . 26688 1 165 166 LEU . 26688 1 166 167 LEU . 26688 1 167 168 ASP . 26688 1 168 169 THR . 26688 1 169 170 LEU . 26688 1 170 171 THR . 26688 1 171 172 ARG . 26688 1 172 173 SER . 26688 1 173 174 LEU . 26688 1 174 175 ASP . 26688 1 175 176 LEU . 26688 1 176 177 THR . 26688 1 177 178 ARG . 26688 1 178 179 ILE . 26688 1 179 180 VAL . 26688 1 180 181 ARG . 26688 1 181 182 ARG . 26688 1 182 183 LEU . 26688 1 183 184 GLN . 26688 1 184 185 ASN . 26688 1 185 186 GLY . 26688 1 186 187 GLU . 26688 1 187 188 GLN . 26688 1 188 189 ASP . 26688 1 189 190 GLU . 26688 1 190 191 GLU . 26688 1 191 192 GLY . 26688 1 192 193 ALA . 26688 1 193 194 SER . 26688 1 194 195 GLY . 26688 1 195 196 ARG . 26688 1 196 197 GLU . 26688 1 197 198 THR . 26688 1 198 199 GLU . 26688 1 199 200 ALA . 26688 1 200 201 ALA . 26688 1 201 202 GLU . 26688 1 202 203 ALA . 26688 1 203 204 ASP . 26688 1 204 205 GLY . 26688 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26688 1 . ASN 2 2 26688 1 . ILE 3 3 26688 1 . MET 4 4 26688 1 . ASP 5 5 26688 1 . GLY 6 6 26688 1 . LYS 7 7 26688 1 . SER 8 8 26688 1 . VAL 9 9 26688 1 . GLU 10 10 26688 1 . GLU 11 11 26688 1 . LEU 12 12 26688 1 . SER 13 13 26688 1 . SER 14 14 26688 1 . THR 15 15 26688 1 . GLU 16 16 26688 1 . CYS 17 17 26688 1 . HIS 18 18 26688 1 . GLN 19 19 26688 1 . TRP 20 20 26688 1 . TYR 21 21 26688 1 . LYS 22 22 26688 1 . LYS 23 23 26688 1 . PHE 24 24 26688 1 . MET 25 25 26688 1 . THR 26 26 26688 1 . GLU 27 27 26688 1 . CYS 28 28 26688 1 . PRO 29 29 26688 1 . SER 30 30 26688 1 . GLY 31 31 26688 1 . GLN 32 32 26688 1 . LEU 33 33 26688 1 . THR 34 34 26688 1 . LEU 35 35 26688 1 . TYR 36 36 26688 1 . GLU 37 37 26688 1 . PHE 38 38 26688 1 . ARG 39 39 26688 1 . GLN 40 40 26688 1 . PHE 41 41 26688 1 . PHE 42 42 26688 1 . GLY 43 43 26688 1 . LEU 44 44 26688 1 . LYS 45 45 26688 1 . ASN 46 46 26688 1 . LEU 47 47 26688 1 . SER 48 48 26688 1 . PRO 49 49 26688 1 . TRP 50 50 26688 1 . ALA 51 51 26688 1 . SER 52 52 26688 1 . GLN 53 53 26688 1 . TYR 54 54 26688 1 . VAL 55 55 26688 1 . GLU 56 56 26688 1 . GLN 57 57 26688 1 . MET 58 58 26688 1 . PHE 59 59 26688 1 . GLU 60 60 26688 1 . THR 61 61 26688 1 . PHE 62 62 26688 1 . ASP 63 63 26688 1 . PHE 64 64 26688 1 . ASN 65 65 26688 1 . LYS 66 66 26688 1 . ASP 67 67 26688 1 . GLY 68 68 26688 1 . TYR 69 69 26688 1 . ILE 70 70 26688 1 . ASP 71 71 26688 1 . PHE 72 72 26688 1 . MET 73 73 26688 1 . GLU 74 74 26688 1 . TYR 75 75 26688 1 . GLU 76 76 26688 1 . ALA 77 77 26688 1 . ALA 78 78 26688 1 . LEU 79 79 26688 1 . SER 80 80 26688 1 . LEU 81 81 26688 1 . VAL 82 82 26688 1 . LEU 83 83 26688 1 . LYS 84 84 26688 1 . GLY 85 85 26688 1 . LYS 86 86 26688 1 . VAL 87 87 26688 1 . GLU 88 88 26688 1 . GLN 89 89 26688 1 . LYS 90 90 26688 1 . LEU 91 91 26688 1 . ARG 92 92 26688 1 . TRP 93 93 26688 1 . TYR 94 94 26688 1 . PHE 95 95 26688 1 . LYS 96 96 26688 1 . LEU 97 97 26688 1 . TYR 98 98 26688 1 . ASP 99 99 26688 1 . VAL 100 100 26688 1 . ASP 101 101 26688 1 . GLY 102 102 26688 1 . ASN 103 103 26688 1 . GLY 104 104 26688 1 . CYS 105 105 26688 1 . ILE 106 106 26688 1 . ASP 107 107 26688 1 . ARG 108 108 26688 1 . ASP 109 109 26688 1 . GLU 110 110 26688 1 . LEU 111 111 26688 1 . LEU 112 112 26688 1 . THR 113 113 26688 1 . ILE 114 114 26688 1 . ILE 115 115 26688 1 . ARG 116 116 26688 1 . ALA 117 117 26688 1 . ILE 118 118 26688 1 . ARG 119 119 26688 1 . ALA 120 120 26688 1 . ILE 121 121 26688 1 . ASN 122 122 26688 1 . PRO 123 123 26688 1 . CYS 124 124 26688 1 . SER 125 125 26688 1 . ASP 126 126 26688 1 . SER 127 127 26688 1 . THR 128 128 26688 1 . MET 129 129 26688 1 . THR 130 130 26688 1 . ALA 131 131 26688 1 . GLU 132 132 26688 1 . GLU 133 133 26688 1 . PHE 134 134 26688 1 . THR 135 135 26688 1 . ASP 136 136 26688 1 . THR 137 137 26688 1 . VAL 138 138 26688 1 . PHE 139 139 26688 1 . SER 140 140 26688 1 . LYS 141 141 26688 1 . ILE 142 142 26688 1 . ASP 143 143 26688 1 . VAL 144 144 26688 1 . ASN 145 145 26688 1 . GLY 146 146 26688 1 . ASP 147 147 26688 1 . GLY 148 148 26688 1 . GLU 149 149 26688 1 . LEU 150 150 26688 1 . SER 151 151 26688 1 . LEU 152 152 26688 1 . GLU 153 153 26688 1 . GLU 154 154 26688 1 . PHE 155 155 26688 1 . MET 156 156 26688 1 . GLU 157 157 26688 1 . GLY 158 158 26688 1 . VAL 159 159 26688 1 . GLN 160 160 26688 1 . LYS 161 161 26688 1 . ASP 162 162 26688 1 . GLN 163 163 26688 1 . MET 164 164 26688 1 . LEU 165 165 26688 1 . LEU 166 166 26688 1 . ASP 167 167 26688 1 . THR 168 168 26688 1 . LEU 169 169 26688 1 . THR 170 170 26688 1 . ARG 171 171 26688 1 . SER 172 172 26688 1 . LEU 173 173 26688 1 . ASP 174 174 26688 1 . LEU 175 175 26688 1 . THR 176 176 26688 1 . ARG 177 177 26688 1 . ILE 178 178 26688 1 . VAL 179 179 26688 1 . ARG 180 180 26688 1 . ARG 181 181 26688 1 . LEU 182 182 26688 1 . GLN 183 183 26688 1 . ASN 184 184 26688 1 . GLY 185 185 26688 1 . GLU 186 186 26688 1 . GLN 187 187 26688 1 . ASP 188 188 26688 1 . GLU 189 189 26688 1 . GLU 190 190 26688 1 . GLY 191 191 26688 1 . ALA 192 192 26688 1 . SER 193 193 26688 1 . GLY 194 194 26688 1 . ARG 195 195 26688 1 . GLU 196 196 26688 1 . THR 197 197 26688 1 . GLU 198 198 26688 1 . ALA 199 199 26688 1 . ALA 200 200 26688 1 . GLU 201 201 26688 1 . ALA 202 202 26688 1 . ASP 203 203 26688 1 . GLY 204 204 26688 1 stop_ save_ save_entity_MYR _Entity.Sf_category entity _Entity.Sf_framecode entity_MYR _Entity.Entry_ID 26688 _Entity.ID 2 _Entity.BMRB_code MYR _Entity.Name entity_MYR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MYR _Entity.Nonpolymer_comp_label $chem_comp_MYR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 228.371 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MYRISTIC ACID' BMRB 26688 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MYRISTIC ACID' BMRB 26688 2 MYR 'Three letter code' 26688 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MYR $chem_comp_MYR 26688 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 26688 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 26688 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 26688 3 MG 'Three letter code' 26688 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 26688 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 26688 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GCAP1_(V77E)_mutant . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 26688 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 26688 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GCAP1_(V77E)_mutant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET11 . . . 26688 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MYR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MYR _Chem_comp.Entry_ID 26688 _Chem_comp.ID MYR _Chem_comp.Provenance PDB _Chem_comp.Name 'MYRISTIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MYR _Chem_comp.PDB_code MYR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-24 _Chem_comp.Modified_date 2014-04-24 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MYR _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.371 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ICM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 26688 MYR CCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26688 MYR CCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.385 26688 MYR CCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.385 26688 MYR InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) InChI InChI 1.03 26688 MYR O=C(O)CCCCCCCCCCCCC SMILES ACDLabs 12.01 26688 MYR TUNFSRHWOTWDNC-UHFFFAOYSA-N InChIKey InChI 1.03 26688 MYR 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 'tetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 26688 MYR 'tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 26688 MYR 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 6.748 . -0.653 . 3.744 . 6.963 -0.121 0.001 1 . 26688 MYR O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 6.160 . -1.704 . 3.756 . 6.889 -1.327 0.001 2 . 26688 MYR O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 6.245 . 0.389 . 4.316 . 8.165 0.477 -0.004 3 . 26688 MYR C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 8.095 . -0.440 . 3.061 . 5.707 0.712 0.002 4 . 26688 MYR C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 9.236 . -1.264 . 3.627 . 4.485 -0.209 0.001 5 . 26688 MYR C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 9.578 . -0.958 . 5.081 . 3.210 0.637 0.001 6 . 26688 MYR C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 10.773 . -1.735 . 5.635 . 1.988 -0.284 0.001 7 . 26688 MYR C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 11.280 . -1.093 . 6.928 . 0.712 0.561 0.001 8 . 26688 MYR C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 12.782 . -1.170 . 7.157 . -0.510 -0.359 0.000 9 . 26688 MYR C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 13.305 . 0.171 . 7.667 . -1.785 0.486 0.001 10 . 26688 MYR C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 14.245 . 0.011 . 8.840 . -3.007 -0.435 -0.000 11 . 26688 MYR C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 14.363 . 1.259 . 9.699 . -4.282 0.410 0.000 12 . 26688 MYR C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 15.566 . 2.088 . 9.297 . -5.504 -0.510 -0.001 13 . 26688 MYR C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 15.613 . 3.507 . 9.835 . -6.780 0.335 -0.000 14 . 26688 MYR C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 16.815 . 4.232 . 9.253 . -8.002 -0.586 -0.001 15 . 26688 MYR C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.118 . 5.584 . 9.876 . -9.277 0.260 -0.001 16 . 26688 MYR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . 5.406 . 0.165 . 4.702 . 8.942 -0.098 -0.008 17 . 26688 MYR H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 7.983 . -0.697 . 1.997 . 5.688 1.340 0.892 18 . 26688 MYR H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 8.362 . 0.623 . 3.155 . 5.688 1.341 -0.888 19 . 26688 MYR H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 8.961 . -2.327 . 3.555 . 4.504 -0.837 -0.890 20 . 26688 MYR H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 10.131 . -1.075 . 3.017 . 4.504 -0.838 0.891 21 . 26688 MYR H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.801 . 0.116 . 5.162 . 3.191 1.265 0.891 22 . 26688 MYR H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 8.699 . -1.197 . 5.697 . 3.191 1.266 -0.888 23 . 26688 MYR H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 10.466 . -2.771 . 5.842 . 2.007 -0.913 -0.890 24 . 26688 MYR H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 11.582 . -1.734 . 4.890 . 2.007 -0.914 0.890 25 . 26688 MYR H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 10.994 . -0.031 . 6.913 . 0.693 1.190 0.891 26 . 26688 MYR H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 10.783 . -1.594 . 7.772 . 0.693 1.191 -0.889 27 . 26688 MYR H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 12.997 . -1.951 . 7.901 . -0.491 -0.988 -0.890 28 . 26688 MYR H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 13.282 . -1.419 . 6.209 . -0.491 -0.989 0.890 29 . 26688 MYR H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 13.842 . 0.675 . 6.850 . -1.804 1.114 0.891 30 . 26688 MYR H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 12.450 . 0.788 . 7.980 . -1.804 1.115 -0.889 31 . 26688 MYR H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 13.877 . -0.812 . 9.471 . -2.988 -1.063 -0.891 32 . 26688 MYR H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 15.244 . -0.241 . 8.454 . -2.988 -1.064 0.890 33 . 26688 MYR H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 13.453 . 1.865 . 9.579 . -4.301 1.039 0.891 34 . 26688 MYR H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 14.468 . 0.961 . 10.753 . -4.301 1.040 -0.890 35 . 26688 MYR H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 16.467 . 1.565 . 9.650 . -5.485 -1.139 -0.891 36 . 26688 MYR H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 15.582 . 2.145 . 8.199 . -5.485 -1.140 0.889 37 . 26688 MYR H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 14.692 . 4.037 . 9.550 . -6.799 0.964 0.890 38 . 26688 MYR H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 15.697 . 3.480 . 10.931 . -6.799 0.965 -0.890 39 . 26688 MYR H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 17.698 . 3.590 . 9.387 . -7.983 -1.214 -0.891 40 . 26688 MYR H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 16.633 . 4.385 . 8.179 . -7.983 -1.215 0.889 41 . 26688 MYR H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 18.000 . 6.024 . 9.388 . -9.296 0.889 -0.890 42 . 26688 MYR H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 16.254 . 6.251 . 9.742 . -10.148 -0.396 -0.001 43 . 26688 MYR H143 H143 H143 H143 . H . . N 0 . . . 0 no no . . . . 17.319 . 5.456 . 10.950 . -9.296 0.888 0.890 44 . 26688 MYR 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 C1 O1 no N 1 . 26688 MYR 2 . SING C1 O2 no N 2 . 26688 MYR 3 . SING C1 C2 no N 3 . 26688 MYR 4 . SING O2 HO2 no N 4 . 26688 MYR 5 . SING C2 C3 no N 5 . 26688 MYR 6 . SING C2 H21 no N 6 . 26688 MYR 7 . SING C2 H22 no N 7 . 26688 MYR 8 . SING C3 C4 no N 8 . 26688 MYR 9 . SING C3 H31 no N 9 . 26688 MYR 10 . SING C3 H32 no N 10 . 26688 MYR 11 . SING C4 C5 no N 11 . 26688 MYR 12 . SING C4 H41 no N 12 . 26688 MYR 13 . SING C4 H42 no N 13 . 26688 MYR 14 . SING C5 C6 no N 14 . 26688 MYR 15 . SING C5 H51 no N 15 . 26688 MYR 16 . SING C5 H52 no N 16 . 26688 MYR 17 . SING C6 C7 no N 17 . 26688 MYR 18 . SING C6 H61 no N 18 . 26688 MYR 19 . SING C6 H62 no N 19 . 26688 MYR 20 . SING C7 C8 no N 20 . 26688 MYR 21 . SING C7 H71 no N 21 . 26688 MYR 22 . SING C7 H72 no N 22 . 26688 MYR 23 . SING C8 C9 no N 23 . 26688 MYR 24 . SING C8 H81 no N 24 . 26688 MYR 25 . SING C8 H82 no N 25 . 26688 MYR 26 . SING C9 C10 no N 26 . 26688 MYR 27 . SING C9 H91 no N 27 . 26688 MYR 28 . SING C9 H92 no N 28 . 26688 MYR 29 . SING C10 C11 no N 29 . 26688 MYR 30 . SING C10 H101 no N 30 . 26688 MYR 31 . SING C10 H102 no N 31 . 26688 MYR 32 . SING C11 C12 no N 32 . 26688 MYR 33 . SING C11 H111 no N 33 . 26688 MYR 34 . SING C11 H112 no N 34 . 26688 MYR 35 . SING C12 C13 no N 35 . 26688 MYR 36 . SING C12 H121 no N 36 . 26688 MYR 37 . SING C12 H122 no N 37 . 26688 MYR 38 . SING C13 C14 no N 38 . 26688 MYR 39 . SING C13 H131 no N 39 . 26688 MYR 40 . SING C13 H132 no N 40 . 26688 MYR 41 . SING C14 H141 no N 41 . 26688 MYR 42 . SING C14 H142 no N 42 . 26688 MYR 43 . SING C14 H143 no N 43 . 26688 MYR stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 26688 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 26688 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 26688 MG [Mg++] SMILES CACTVS 3.341 26688 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 26688 MG [Mg+2] SMILES ACDLabs 10.04 26688 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 26688 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26688 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 26688 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26688 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26688 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26688 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIS '[U-100% 2H]' . . . . . . 5 . . mM . . . . 26688 1 2 DTT '[U-100% 2H]' . . . . . . 5 . . mM . . . . 26688 1 3 'GCAP1 (V77E) mutant' '[U-100% 15N]' . . 1 $GCAP1_(V77E)_mutant . . 0.5 . . mM . . . . 26688 1 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 26688 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 26688 1 6 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 26688 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26688 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIS '[U-100% 2H]' . . . . . . 5 . . mM . . . . 26688 2 2 DTT '[U-100% 2H]' . . . . . . 5 . . mM . . . . 26688 2 3 'GCAP1 (V77E) mutant' '[U-100% 13C; U-100% 15N]' . . 1 $GCAP1_(V77E)_mutant . . 0.5 . . mM . . . . 26688 2 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 26688 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 26688 2 6 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 26688 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 26688 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIS '[U-100% 2H]' . . . . . . 5 . . mM . . . . 26688 3 2 DTT '[U-100% 2H]' . . . . . . 5 . . mM . . . . 26688 3 3 'GCAP1 (V77E) mutant' '[U-13C; U-15N; U-2H]' . . 1 $GCAP1_(V77E)_mutant . . 0.5 . . mM . . . . 26688 3 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 26688 3 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 26688 3 6 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 26688 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26688 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 26688 1 pH 7.4 . pH 26688 1 pressure 1 . atm 26688 1 temperature 320 . K 26688 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26688 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26688 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26688 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26688 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26688 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26688 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26688 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26688 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 26688 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26688 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 2 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 9 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26688 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26688 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 41.599 na indirect 0.251449530 . . . . . 26688 1 H 1 water protons . . . . ppm 4.639 internal direct 1 . . . . . 26688 1 N 15 water protons . . . . ppm 117.940 na indirect 0.101329118 . . . . . 26688 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26688 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26688 1 2 '3D HNCO' . . . 26688 1 3 '3D HNCA' . . . 26688 1 4 '3D HNCACB' . . . 26688 1 5 '3D CBCA(CO)NH' . . . 26688 1 6 '3D HBHA(CO)NH' . . . 26688 1 7 '3D 1H-15N TOCSY' . . . 26688 1 8 '3D 1H-15N NOESY' . . . 26688 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 24 24 PHE C C 13 176.672 0.00 . 1 . . . . 25 PHE CO . 26688 1 2 . 1 1 24 24 PHE CA C 13 61.116 0.00 . 1 . . . . 25 PHE CA . 26688 1 3 . 1 1 25 25 MET H H 1 7.969 0.00 . 1 . . . . 26 MET HN . 26688 1 4 . 1 1 25 25 MET C C 13 178.159 0.00 . 1 . . . . 26 MET CO . 26688 1 5 . 1 1 25 25 MET CA C 13 57.004 0.14 . 1 . . . . 26 MET CA . 26688 1 6 . 1 1 25 25 MET N N 15 115.049 0.00 . 1 . . . . 26 MET N . 26688 1 7 . 1 1 26 26 THR H H 1 7.695 0.01 . 1 . . . . 27 THR HN . 26688 1 8 . 1 1 26 26 THR CA C 13 64.832 0.10 . 1 . . . . 27 THR CA . 26688 1 9 . 1 1 26 26 THR CB C 13 69.710 0.00 . 1 . . . . 27 THR CB . 26688 1 10 . 1 1 26 26 THR N N 15 111.891 0.00 . 1 . . . . 27 THR N . 26688 1 11 . 1 1 27 27 GLU H H 1 7.889 0.00 . 1 . . . . 28 GLU HN . 26688 1 12 . 1 1 27 27 GLU C C 13 176.349 0.00 . 1 . . . . 28 GLU CO . 26688 1 13 . 1 1 27 27 GLU CA C 13 57.056 0.00 . 1 . . . . 28 GLU CA . 26688 1 14 . 1 1 27 27 GLU CB C 13 30.200 0.00 . 1 . . . . 28 GLU CB . 26688 1 15 . 1 1 27 27 GLU N N 15 119.190 0.00 . 1 . . . . 28 GLU N . 26688 1 16 . 1 1 28 28 CYS H H 1 7.848 0.00 . 1 . . . . 29 CYS HN . 26688 1 17 . 1 1 28 28 CYS CA C 13 56.070 0.05 . 1 . . . . 29 CYS CA . 26688 1 18 . 1 1 28 28 CYS CB C 13 26.717 0.00 . 1 . . . . 29 CYS CB . 26688 1 19 . 1 1 28 28 CYS N N 15 119.426 0.00 . 1 . . . . 29 CYS N . 26688 1 20 . 1 1 30 30 SER H H 1 8.223 0.00 . 1 . . . . 31 SER HN . 26688 1 21 . 1 1 30 30 SER C C 13 175.935 0.00 . 1 . . . . 31 SER CO . 26688 1 22 . 1 1 30 30 SER CA C 13 59.154 0.00 . 1 . . . . 31 SER CA . 26688 1 23 . 1 1 30 30 SER CB C 13 63.672 0.00 . 1 . . . . 31 SER CB . 26688 1 24 . 1 1 30 30 SER N N 15 112.706 0.00 . 1 . . . . 31 SER N . 26688 1 25 . 1 1 31 31 GLY H H 1 8.133 0.01 . 1 . . . . 32 GLY HN . 26688 1 26 . 1 1 31 31 GLY C C 13 172.690 0.00 . 1 . . . . 32 GLY CO . 26688 1 27 . 1 1 31 31 GLY CA C 13 46.122 0.02 . 1 . . . . 32 GLY CA . 26688 1 28 . 1 1 31 31 GLY N N 15 109.961 0.00 . 1 . . . . 32 GLY N . 26688 1 29 . 1 1 32 32 GLN H H 1 7.544 0.02 . 1 . . . . 33 GLN HN . 26688 1 30 . 1 1 32 32 GLN CA C 13 54.590 0.07 . 1 . . . . 33 GLN CA . 26688 1 31 . 1 1 32 32 GLN CB C 13 31.132 0.00 . 1 . . . . 33 GLN CB . 26688 1 32 . 1 1 32 32 GLN N N 15 117.459 0.00 . 1 . . . . 33 GLN N . 26688 1 33 . 1 1 33 33 LEU H H 1 8.922 0.00 . 1 . . . . 34 LEU HN . 26688 1 34 . 1 1 33 33 LEU CA C 13 54.629 0.07 . 1 . . . . 34 LEU CA . 26688 1 35 . 1 1 33 33 LEU CB C 13 44.632 0.00 . 1 . . . . 34 LEU CB . 26688 1 36 . 1 1 33 33 LEU N N 15 123.003 0.00 . 1 . . . . 34 LEU N . 26688 1 37 . 1 1 34 34 THR H H 1 8.352 0.00 . 1 . . . . 35 THR HN . 26688 1 38 . 1 1 34 34 THR HA H 1 4.967 0.01 . 1 . . . . 35 THR HA . 26688 1 39 . 1 1 34 34 THR C C 13 175.223 0.00 . 1 . . . . 35 THR CO . 26688 1 40 . 1 1 34 34 THR CA C 13 60.801 0.13 . 1 . . . . 35 THR CA . 26688 1 41 . 1 1 34 34 THR CB C 13 71.987 0.00 . 1 . . . . 35 THR CB . 26688 1 42 . 1 1 34 34 THR N N 15 113.962 0.00 . 1 . . . . 35 THR N . 26688 1 43 . 1 1 35 35 LEU H H 1 8.373 0.01 . 1 . . . . 36 LEU HN . 26688 1 44 . 1 1 35 35 LEU C C 13 178.131 0.00 . 1 . . . . 36 LEU CO . 26688 1 45 . 1 1 35 35 LEU CA C 13 58.601 0.09 . 1 . . . . 36 LEU CA . 26688 1 46 . 1 1 35 35 LEU CB C 13 40.385 0.12 . 1 . . . . 36 LEU CB . 26688 1 47 . 1 1 35 35 LEU N N 15 123.571 0.00 . 1 . . . . 36 LEU N . 26688 1 48 . 1 1 36 36 TYR H H 1 7.885 0.00 . 1 . . . . 37 TYR HN . 26688 1 49 . 1 1 36 36 TYR HA H 1 4.056 0.00 . 1 . . . . 37 TYR HA . 26688 1 50 . 1 1 36 36 TYR C C 13 178.522 0.00 . 1 . . . . 37 TYR CO . 26688 1 51 . 1 1 36 36 TYR CA C 13 61.526 0.00 . 1 . . . . 37 TYR CA . 26688 1 52 . 1 1 36 36 TYR CB C 13 38.093 0.00 . 1 . . . . 37 TYR CB . 26688 1 53 . 1 1 36 36 TYR N N 15 117.239 0.00 . 1 . . . . 37 TYR N . 26688 1 54 . 1 1 37 37 GLU H H 1 7.543 0.02 . 1 . . . . 38 GLU HN . 26688 1 55 . 1 1 37 37 GLU HA H 1 4.015 0.00 . 1 . . . . 38 GLU HA . 26688 1 56 . 1 1 37 37 GLU C C 13 178.454 0.00 . 1 . . . . 38 GLU CO . 26688 1 57 . 1 1 37 37 GLU CA C 13 59.061 0.03 . 1 . . . . 38 GLU CA . 26688 1 58 . 1 1 37 37 GLU CB C 13 30.574 0.16 . 1 . . . . 38 GLU CB . 26688 1 59 . 1 1 37 37 GLU N N 15 118.374 0.02 . 1 . . . . 38 GLU N . 26688 1 60 . 1 1 38 38 PHE H H 1 8.977 0.02 . 1 . . . . 39 PHE HN . 26688 1 61 . 1 1 38 38 PHE C C 13 176.797 0.00 . 1 . . . . 39 PHE CO . 26688 1 62 . 1 1 38 38 PHE CA C 13 61.864 0.15 . 1 . . . . 39 PHE CA . 26688 1 63 . 1 1 38 38 PHE CB C 13 39.844 0.00 . 1 . . . . 39 PHE CB . 26688 1 64 . 1 1 38 38 PHE N N 15 122.240 0.00 . 1 . . . . 39 PHE N . 26688 1 65 . 1 1 39 39 ARG H H 1 8.338 0.01 . 1 . . . . 40 ARG HN . 26688 1 66 . 1 1 39 39 ARG HA H 1 3.867 0.00 . 1 . . . . 40 ARG HA . 26688 1 67 . 1 1 39 39 ARG C C 13 178.648 0.00 . 1 . . . . 40 ARG CO . 26688 1 68 . 1 1 39 39 ARG CA C 13 60.443 0.08 . 1 . . . . 40 ARG CA . 26688 1 69 . 1 1 39 39 ARG CB C 13 29.701 0.13 . 1 . . . . 40 ARG CB . 26688 1 70 . 1 1 39 39 ARG N N 15 115.683 0.00 . 1 . . . . 40 ARG N . 26688 1 71 . 1 1 40 40 GLN H H 1 7.642 0.02 . 1 . . . . 41 GLN HN . 26688 1 72 . 1 1 40 40 GLN HA H 1 4.010 0.00 . 1 . . . . 41 GLN HA . 26688 1 73 . 1 1 40 40 GLN CA C 13 58.441 0.06 . 1 . . . . 41 GLN CA . 26688 1 74 . 1 1 40 40 GLN CB C 13 28.474 0.15 . 1 . . . . 41 GLN CB . 26688 1 75 . 1 1 40 40 GLN N N 15 117.091 0.00 . 1 . . . . 41 GLN N . 26688 1 76 . 1 1 41 41 PHE H H 1 8.604 0.03 . 1 . . . . 42 PHE HN . 26688 1 77 . 1 1 41 41 PHE C C 13 176.661 0.00 . 1 . . . . 42 PHE CO . 26688 1 78 . 1 1 41 41 PHE CA C 13 60.583 0.00 . 1 . . . . 42 PHE CA . 26688 1 79 . 1 1 41 41 PHE N N 15 121.230 0.00 . 1 . . . . 42 PHE N . 26688 1 80 . 1 1 42 42 PHE H H 1 7.391 0.01 . 1 . . . . 43 PHE HN . 26688 1 81 . 1 1 42 42 PHE HA H 1 4.405 0.00 . 1 . . . . 43 PHE HA . 26688 1 82 . 1 1 42 42 PHE C C 13 175.327 0.00 . 1 . . . . 43 PHE CO . 26688 1 83 . 1 1 42 42 PHE CA C 13 59.005 0.00 . 1 . . . . 43 PHE CA . 26688 1 84 . 1 1 42 42 PHE CB C 13 39.302 0.17 . 1 . . . . 43 PHE CB . 26688 1 85 . 1 1 42 42 PHE N N 15 112.606 0.00 . 1 . . . . 43 PHE N . 26688 1 86 . 1 1 43 43 GLY H H 1 7.589 0.01 . 1 . . . . 44 GLY HN . 26688 1 87 . 1 1 43 43 GLY C C 13 175.111 0.00 . 1 . . . . 44 GLY CO . 26688 1 88 . 1 1 43 43 GLY CA C 13 47.123 0.06 . 1 . . . . 44 GLY CA . 26688 1 89 . 1 1 43 43 GLY N N 15 107.713 0.00 . 1 . . . . 44 GLY N . 26688 1 90 . 1 1 44 44 LEU H H 1 8.326 0.01 . 1 . . . . 45 LEU HN . 26688 1 91 . 1 1 44 44 LEU HA H 1 4.483 0.00 . 1 . . . . 45 LEU HA . 26688 1 92 . 1 1 44 44 LEU CA C 13 53.840 0.02 . 1 . . . . 45 LEU CA . 26688 1 93 . 1 1 44 44 LEU N N 15 120.535 0.00 . 1 . . . . 45 LEU N . 26688 1 94 . 1 1 50 50 TRP C C 13 178.091 0.00 . 1 . . . . 51 TRP CO . 26688 1 95 . 1 1 50 50 TRP CA C 13 61.785 0.00 . 1 . . . . 51 TRP CA . 26688 1 96 . 1 1 51 51 ALA H H 1 7.687 0.01 . 1 . . . . 52 ALA HN . 26688 1 97 . 1 1 51 51 ALA C C 13 178.922 0.00 . 1 . . . . 52 ALA CO . 26688 1 98 . 1 1 51 51 ALA CA C 13 54.893 0.08 . 1 . . . . 52 ALA CA . 26688 1 99 . 1 1 51 51 ALA CB C 13 19.455 0.11 . 1 . . . . 52 ALA CB . 26688 1 100 . 1 1 51 51 ALA N N 15 123.193 0.00 . 1 . . . . 52 ALA N . 26688 1 101 . 1 1 52 52 SER H H 1 8.715 0.01 . 1 . . . . 53 SER HN . 26688 1 102 . 1 1 52 52 SER HA H 1 3.925 0.00 . 1 . . . . 53 SER HA . 26688 1 103 . 1 1 52 52 SER C C 13 176.772 0.00 . 1 . . . . 53 SER CO . 26688 1 104 . 1 1 52 52 SER CA C 13 61.966 0.06 . 1 . . . . 53 SER CA . 26688 1 105 . 1 1 52 52 SER CB C 13 62.882 0.00 . 1 . . . . 53 SER CB . 26688 1 106 . 1 1 52 52 SER N N 15 113.750 0.00 . 1 . . . . 53 SER N . 26688 1 107 . 1 1 53 53 GLN H H 1 7.558 0.00 . 1 . . . . 54 GLN HN . 26688 1 108 . 1 1 53 53 GLN HA H 1 4.069 0.00 . 1 . . . . 54 GLN HA . 26688 1 109 . 1 1 53 53 GLN C C 13 177.922 0.00 . 1 . . . . 54 GLN CO . 26688 1 110 . 1 1 53 53 GLN CA C 13 58.624 0.03 . 1 . . . . 54 GLN CA . 26688 1 111 . 1 1 53 53 GLN CB C 13 28.131 0.07 . 1 . . . . 54 GLN CB . 26688 1 112 . 1 1 53 53 GLN N N 15 120.333 0.00 . 1 . . . . 54 GLN N . 26688 1 113 . 1 1 54 54 TYR H H 1 7.969 0.02 . 1 . . . . 55 TYR HN . 26688 1 114 . 1 1 54 54 TYR HA H 1 3.975 0.00 . 1 . . . . 55 TYR HA . 26688 1 115 . 1 1 54 54 TYR C C 13 177.591 0.00 . 1 . . . . 55 TYR CO . 26688 1 116 . 1 1 54 54 TYR CA C 13 61.759 0.02 . 1 . . . . 55 TYR CA . 26688 1 117 . 1 1 54 54 TYR CB C 13 37.946 0.04 . 1 . . . . 55 TYR CB . 26688 1 118 . 1 1 54 54 TYR N N 15 121.970 0.00 . 1 . . . . 55 TYR N . 26688 1 119 . 1 1 55 55 VAL H H 1 8.375 0.02 . 1 . . . . 56 VAL HN . 26688 1 120 . 1 1 55 55 VAL C C 13 177.274 0.00 . 1 . . . . 56 VAL CO . 26688 1 121 . 1 1 55 55 VAL CA C 13 66.934 0.05 . 1 . . . . 56 VAL CA . 26688 1 122 . 1 1 55 55 VAL CB C 13 31.108 0.11 . 1 . . . . 56 VAL CB . 26688 1 123 . 1 1 55 55 VAL N N 15 118.264 0.00 . 1 . . . . 56 VAL N . 26688 1 124 . 1 1 56 56 GLU H H 1 7.520 0.01 . 1 . . . . 57 GLU HN . 26688 1 125 . 1 1 56 56 GLU HA H 1 3.853 0.00 . 1 . . . . 57 GLU HA . 26688 1 126 . 1 1 56 56 GLU CA C 13 60.244 0.05 . 1 . . . . 57 GLU CA . 26688 1 127 . 1 1 56 56 GLU CB C 13 29.142 0.17 . 1 . . . . 57 GLU CB . 26688 1 128 . 1 1 56 56 GLU N N 15 119.218 0.00 . 1 . . . . 57 GLU N . 26688 1 129 . 1 1 57 57 GLN H H 1 7.919 0.00 . 1 . . . . 58 GLN HN . 26688 1 130 . 1 1 57 57 GLN CA C 13 58.524 0.00 . 1 . . . . 58 GLN CA . 26688 1 131 . 1 1 57 57 GLN N N 15 119.169 0.00 . 1 . . . . 58 GLN N . 26688 1 132 . 1 1 58 58 MET CA C 13 58.901 0.00 . 1 . . . . 59 MET CA . 26688 1 133 . 1 1 59 59 PHE H H 1 8.247 0.00 . 1 . . . . 60 PHE HN . 26688 1 134 . 1 1 59 59 PHE CA C 13 62.433 0.00 . 1 . . . . 60 PHE CA . 26688 1 135 . 1 1 59 59 PHE N N 15 120.400 0.00 . 1 . . . . 60 PHE N . 26688 1 136 . 1 1 60 60 GLU H H 1 7.960 0.00 . 1 . . . . 61 GLU HN . 26688 1 137 . 1 1 60 60 GLU CA C 13 59.207 0.03 . 1 . . . . 61 GLU CA . 26688 1 138 . 1 1 60 60 GLU CB C 13 29.634 0.00 . 1 . . . . 61 GLU CB . 26688 1 139 . 1 1 60 60 GLU N N 15 115.252 0.00 . 1 . . . . 61 GLU N . 26688 1 140 . 1 1 61 61 THR H H 1 7.675 0.00 . 1 . . . . 62 THR HN . 26688 1 141 . 1 1 61 61 THR CA C 13 66.569 0.01 . 1 . . . . 62 THR CA . 26688 1 142 . 1 1 61 61 THR CB C 13 68.670 0.00 . 1 . . . . 62 THR CB . 26688 1 143 . 1 1 61 61 THR N N 15 115.230 0.00 . 1 . . . . 62 THR N . 26688 1 144 . 1 1 62 62 PHE H H 1 7.444 0.00 . 1 . . . . 63 PHE HN . 26688 1 145 . 1 1 62 62 PHE CA C 13 57.379 0.00 . 1 . . . . 63 PHE CA . 26688 1 146 . 1 1 62 62 PHE N N 15 117.602 0.00 . 1 . . . . 63 PHE N . 26688 1 147 . 1 1 65 65 ASN C C 13 174.755 0.00 . 1 . . . . 66 ASN CO . 26688 1 148 . 1 1 65 65 ASN CA C 13 52.207 0.00 . 1 . . . . 66 ASN CA . 26688 1 149 . 1 1 66 66 LYS H H 1 7.945 0.01 . 1 . . . . 67 LYS HN . 26688 1 150 . 1 1 66 66 LYS HA H 1 3.935 0.01 . 1 . . . . 67 LYS HA . 26688 1 151 . 1 1 66 66 LYS C C 13 175.685 0.00 . 1 . . . . 67 LYS CO . 26688 1 152 . 1 1 66 66 LYS CA C 13 56.640 0.11 . 1 . . . . 67 LYS CA . 26688 1 153 . 1 1 66 66 LYS CB C 13 28.870 0.13 . 1 . . . . 67 LYS CB . 26688 1 154 . 1 1 66 66 LYS N N 15 116.070 0.00 . 1 . . . . 67 LYS N . 26688 1 155 . 1 1 67 67 ASP H H 1 8.563 0.01 . 1 . . . . 68 ASP HN . 26688 1 156 . 1 1 67 67 ASP HA H 1 4.700 0.01 . 1 . . . . 68 ASP HA . 26688 1 157 . 1 1 67 67 ASP C C 13 177.251 0.00 . 1 . . . . 68 ASP CO . 26688 1 158 . 1 1 67 67 ASP CA C 13 52.853 0.15 . 1 . . . . 68 ASP CA . 26688 1 159 . 1 1 67 67 ASP CB C 13 41.006 0.12 . 1 . . . . 68 ASP CB . 26688 1 160 . 1 1 67 67 ASP N N 15 116.992 0.00 . 1 . . . . 68 ASP N . 26688 1 161 . 1 1 68 68 GLY H H 1 10.362 0.01 . 1 . . . . 69 GLY HN . 26688 1 162 . 1 1 68 68 GLY HA2 H 1 4.188 0.02 . 2 . . . . 69 GLY HA# . 26688 1 163 . 1 1 68 68 GLY HA3 H 1 4.188 0.02 . 2 . . . . 69 GLY HA# . 26688 1 164 . 1 1 68 68 GLY C C 13 172.848 0.00 . 1 . . . . 69 GLY CO . 26688 1 165 . 1 1 68 68 GLY CA C 13 45.173 0.16 . 1 . . . . 69 GLY CA . 26688 1 166 . 1 1 68 68 GLY N N 15 112.824 0.00 . 1 . . . . 69 GLY N . 26688 1 167 . 1 1 69 69 TYR H H 1 8.001 0.01 . 1 . . . . 70 TYR HN . 26688 1 168 . 1 1 69 69 TYR C C 13 175.277 0.00 . 1 . . . . 70 TYR CO . 26688 1 169 . 1 1 69 69 TYR CA C 13 55.592 0.00 . 1 . . . . 70 TYR CA . 26688 1 170 . 1 1 69 69 TYR N N 15 116.952 0.00 . 1 . . . . 70 TYR N . 26688 1 171 . 1 1 70 70 ILE H H 1 9.308 0.01 . 1 . . . . 71 ILE HN . 26688 1 172 . 1 1 70 70 ILE C C 13 175.854 0.00 . 1 . . . . 71 ILE CO . 26688 1 173 . 1 1 70 70 ILE CA C 13 59.279 0.10 . 1 . . . . 71 ILE CA . 26688 1 174 . 1 1 70 70 ILE CB C 13 38.159 0.00 . 1 . . . . 71 ILE CB . 26688 1 175 . 1 1 70 70 ILE N N 15 125.367 0.00 . 1 . . . . 71 ILE N . 26688 1 176 . 1 1 71 71 ASP H H 1 8.823 0.00 . 1 . . . . 72 ASP HN . 26688 1 177 . 1 1 71 71 ASP C C 13 176.094 0.00 . 1 . . . . 72 ASP CO . 26688 1 178 . 1 1 71 71 ASP CA C 13 52.103 0.11 . 1 . . . . 72 ASP CA . 26688 1 179 . 1 1 71 71 ASP CB C 13 41.936 0.00 . 1 . . . . 72 ASP CB . 26688 1 180 . 1 1 71 71 ASP N N 15 128.815 0.00 . 1 . . . . 72 ASP N . 26688 1 181 . 1 1 72 72 PHE H H 1 8.513 0.00 . 1 . . . . 73 PHE HN . 26688 1 182 . 1 1 72 72 PHE CA C 13 61.881 0.05 . 1 . . . . 73 PHE CA . 26688 1 183 . 1 1 72 72 PHE N N 15 116.160 0.00 . 1 . . . . 73 PHE N . 26688 1 184 . 1 1 77 77 ALA CA C 13 54.842 0.00 . 1 . . . . 78 ALA CA . 26688 1 185 . 1 1 77 77 ALA CB C 13 21.546 0.00 . 1 . . . . 78 ALA CB . 26688 1 186 . 1 1 78 78 ALA H H 1 7.630 0.00 . 1 . . . . 79 ALA HN . 26688 1 187 . 1 1 78 78 ALA CA C 13 54.733 0.03 . 1 . . . . 79 ALA CA . 26688 1 188 . 1 1 78 78 ALA CB C 13 17.419 0.00 . 1 . . . . 79 ALA CB . 26688 1 189 . 1 1 78 78 ALA N N 15 120.877 0.00 . 1 . . . . 79 ALA N . 26688 1 190 . 1 1 88 88 GLU H H 1 9.358 0.00 . 1 . . . . 89 GLU HN . 26688 1 191 . 1 1 88 88 GLU CA C 13 60.351 0.00 . 1 . . . . 89 GLU CA . 26688 1 192 . 1 1 88 88 GLU N N 15 118.365 0.00 . 1 . . . . 89 GLU N . 26688 1 193 . 1 1 89 89 GLN H H 1 7.130 0.01 . 1 . . . . 90 GLN HN . 26688 1 194 . 1 1 89 89 GLN CA C 13 58.836 0.00 . 1 . . . . 90 GLN CA . 26688 1 195 . 1 1 89 89 GLN N N 15 117.081 0.08 . 1 . . . . 90 GLN N . 26688 1 196 . 1 1 90 90 LYS H H 1 7.932 0.01 . 1 . . . . 91 LYS HN . 26688 1 197 . 1 1 90 90 LYS CA C 13 60.260 0.04 . 1 . . . . 91 LYS CA . 26688 1 198 . 1 1 90 90 LYS CB C 13 33.267 0.12 . 1 . . . . 91 LYS CB . 26688 1 199 . 1 1 90 90 LYS N N 15 119.004 0.00 . 1 . . . . 91 LYS N . 26688 1 200 . 1 1 91 91 LEU H H 1 8.525 0.00 . 1 . . . . 92 LEU HN . 26688 1 201 . 1 1 91 91 LEU CA C 13 57.879 0.00 . 1 . . . . 92 LEU CA . 26688 1 202 . 1 1 91 91 LEU CB C 13 41.769 0.00 . 1 . . . . 92 LEU CB . 26688 1 203 . 1 1 91 91 LEU N N 15 116.714 0.00 . 1 . . . . 92 LEU N . 26688 1 204 . 1 1 107 107 ASP CA C 13 51.538 0.00 . 1 . . . . 108 ASP CA . 26688 1 205 . 1 1 108 108 ARG H H 1 7.783 0.00 . 1 . . . . 109 ARG HN . 26688 1 206 . 1 1 108 108 ARG HA H 1 3.756 0.00 . 1 . . . . 109 ARG HA . 26688 1 207 . 1 1 108 108 ARG C C 13 178.107 0.00 . 1 . . . . 109 ARG CO . 26688 1 208 . 1 1 108 108 ARG CA C 13 60.333 0.03 . 1 . . . . 109 ARG CA . 26688 1 209 . 1 1 108 108 ARG CB C 13 29.748 0.00 . 1 . . . . 109 ARG CB . 26688 1 210 . 1 1 108 108 ARG N N 15 117.747 0.00 . 1 . . . . 109 ARG N . 26688 1 211 . 1 1 109 109 ASP H H 1 7.712 0.01 . 1 . . . . 110 ASP HN . 26688 1 212 . 1 1 109 109 ASP HA H 1 4.349 0.00 . 1 . . . . 110 ASP HA . 26688 1 213 . 1 1 109 109 ASP C C 13 179.549 0.00 . 1 . . . . 110 ASP CO . 26688 1 214 . 1 1 109 109 ASP CA C 13 57.587 0.02 . 1 . . . . 110 ASP CA . 26688 1 215 . 1 1 109 109 ASP CB C 13 40.592 0.00 . 1 . . . . 110 ASP CB . 26688 1 216 . 1 1 109 109 ASP N N 15 118.649 0.00 . 1 . . . . 110 ASP N . 26688 1 217 . 1 1 110 110 GLU H H 1 8.428 0.02 . 1 . . . . 111 GLU HN . 26688 1 218 . 1 1 110 110 GLU HA H 1 4.038 0.00 . 1 . . . . 111 GLU HA . 26688 1 219 . 1 1 110 110 GLU CA C 13 59.493 0.07 . 1 . . . . 111 GLU CA . 26688 1 220 . 1 1 110 110 GLU CB C 13 29.512 0.00 . 1 . . . . 111 GLU CB . 26688 1 221 . 1 1 110 110 GLU N N 15 122.688 0.00 . 1 . . . . 111 GLU N . 26688 1 222 . 1 1 111 111 LEU H H 1 8.657 0.01 . 1 . . . . 112 LEU HN . 26688 1 223 . 1 1 111 111 LEU C C 13 177.830 0.00 . 1 . . . . 112 LEU CO . 26688 1 224 . 1 1 111 111 LEU CA C 13 57.958 0.13 . 1 . . . . 112 LEU CA . 26688 1 225 . 1 1 111 111 LEU N N 15 119.986 0.00 . 1 . . . . 112 LEU N . 26688 1 226 . 1 1 112 112 LEU H H 1 8.361 0.00 . 1 . . . . 113 LEU HN . 26688 1 227 . 1 1 112 112 LEU CA C 13 58.210 0.14 . 1 . . . . 113 LEU CA . 26688 1 228 . 1 1 112 112 LEU CB C 13 41.554 0.00 . 1 . . . . 113 LEU CB . 26688 1 229 . 1 1 112 112 LEU N N 15 120.588 0.00 . 1 . . . . 113 LEU N . 26688 1 230 . 1 1 113 113 THR H H 1 7.676 0.01 . 1 . . . . 114 THR HN . 26688 1 231 . 1 1 113 113 THR HA H 1 3.638 0.00 . 1 . . . . 114 THR HA . 26688 1 232 . 1 1 113 113 THR C C 13 176.536 0.00 . 1 . . . . 114 THR CO . 26688 1 233 . 1 1 113 113 THR CA C 13 67.034 0.05 . 1 . . . . 114 THR CA . 26688 1 234 . 1 1 113 113 THR CB C 13 68.382 0.00 . 1 . . . . 114 THR CB . 26688 1 235 . 1 1 113 113 THR N N 15 114.637 0.00 . 1 . . . . 114 THR N . 26688 1 236 . 1 1 114 114 ILE H H 1 7.700 0.01 . 1 . . . . 115 ILE HN . 26688 1 237 . 1 1 114 114 ILE C C 13 176.706 0.00 . 1 . . . . 115 ILE CO . 26688 1 238 . 1 1 114 114 ILE CA C 13 66.089 0.06 . 1 . . . . 115 ILE CA . 26688 1 239 . 1 1 114 114 ILE CB C 13 37.699 0.13 . 1 . . . . 115 ILE CB . 26688 1 240 . 1 1 114 114 ILE N N 15 123.454 0.00 . 1 . . . . 115 ILE N . 26688 1 241 . 1 1 115 115 ILE H H 1 8.660 0.02 . 1 . . . . 116 ILE HN . 26688 1 242 . 1 1 115 115 ILE C C 13 178.669 0.00 . 1 . . . . 116 ILE CO . 26688 1 243 . 1 1 115 115 ILE CA C 13 62.356 0.02 . 1 . . . . 116 ILE CA . 26688 1 244 . 1 1 115 115 ILE CB C 13 35.538 0.00 . 1 . . . . 116 ILE CB . 26688 1 245 . 1 1 115 115 ILE N N 15 118.838 0.00 . 1 . . . . 116 ILE N . 26688 1 246 . 1 1 116 116 ARG H H 1 8.605 0.01 . 1 . . . . 117 ARG HN . 26688 1 247 . 1 1 116 116 ARG HA H 1 3.805 0.01 . 1 . . . . 117 ARG HA . 26688 1 248 . 1 1 116 116 ARG C C 13 179.103 0.00 . 1 . . . . 117 ARG CO . 26688 1 249 . 1 1 116 116 ARG CA C 13 60.517 0.04 . 1 . . . . 117 ARG CA . 26688 1 250 . 1 1 116 116 ARG CB C 13 30.161 0.12 . 1 . . . . 117 ARG CB . 26688 1 251 . 1 1 116 116 ARG N N 15 119.095 0.00 . 1 . . . . 117 ARG N . 26688 1 252 . 1 1 117 117 ALA H H 1 7.903 0.01 . 1 . . . . 118 ALA HN . 26688 1 253 . 1 1 117 117 ALA HA H 1 4.115 0.00 . 1 . . . . 118 ALA HA . 26688 1 254 . 1 1 117 117 ALA CA C 13 55.715 0.10 . 1 . . . . 118 ALA CA . 26688 1 255 . 1 1 117 117 ALA CB C 13 18.109 0.16 . 1 . . . . 118 ALA CB . 26688 1 256 . 1 1 117 117 ALA N N 15 124.501 0.00 . 1 . . . . 118 ALA N . 26688 1 257 . 1 1 128 128 THR C C 13 174.698 0.00 . 1 . . . . 129 THR CO . 26688 1 258 . 1 1 128 128 THR CA C 13 63.296 0.00 . 1 . . . . 129 THR CA . 26688 1 259 . 1 1 128 128 THR CB C 13 69.145 0.00 . 1 . . . . 129 THR CB . 26688 1 260 . 1 1 129 129 MET H H 1 7.881 0.01 . 1 . . . . 130 MET HN . 26688 1 261 . 1 1 129 129 MET C C 13 176.743 0.00 . 1 . . . . 130 MET CO . 26688 1 262 . 1 1 129 129 MET CA C 13 55.395 0.04 . 1 . . . . 130 MET CA . 26688 1 263 . 1 1 129 129 MET CB C 13 35.764 0.00 . 1 . . . . 130 MET CB . 26688 1 264 . 1 1 129 129 MET N N 15 120.400 0.00 . 1 . . . . 130 MET N . 26688 1 265 . 1 1 130 130 THR H H 1 8.970 0.00 . 1 . . . . 131 THR HN . 26688 1 266 . 1 1 130 130 THR HA H 1 4.367 0.02 . 1 . . . . 131 THR HA . 26688 1 267 . 1 1 130 130 THR C C 13 175.088 0.00 . 1 . . . . 131 THR CO . 26688 1 268 . 1 1 130 130 THR CA C 13 61.652 0.10 . 1 . . . . 131 THR CA . 26688 1 269 . 1 1 130 130 THR CB C 13 71.096 0.02 . 1 . . . . 131 THR CB . 26688 1 270 . 1 1 130 130 THR N N 15 115.880 0.00 . 1 . . . . 131 THR N . 26688 1 271 . 1 1 131 131 ALA H H 1 9.056 0.01 . 1 . . . . 132 ALA HN . 26688 1 272 . 1 1 131 131 ALA HA H 1 3.935 0.00 . 1 . . . . 132 ALA HA . 26688 1 273 . 1 1 131 131 ALA C C 13 180.219 0.00 . 1 . . . . 132 ALA CO . 26688 1 274 . 1 1 131 131 ALA CA C 13 55.706 0.07 . 1 . . . . 132 ALA CA . 26688 1 275 . 1 1 131 131 ALA CB C 13 18.429 0.00 . 1 . . . . 132 ALA CB . 26688 1 276 . 1 1 131 131 ALA N N 15 123.833 0.00 . 1 . . . . 132 ALA N . 26688 1 277 . 1 1 132 132 GLU H H 1 9.650 0.01 . 1 . . . . 133 GLU HN . 26688 1 278 . 1 1 132 132 GLU HA H 1 3.839 0.01 . 1 . . . . 133 GLU HA . 26688 1 279 . 1 1 132 132 GLU C C 13 177.871 0.00 . 1 . . . . 133 GLU CO . 26688 1 280 . 1 1 132 132 GLU CA C 13 61.586 0.02 . 1 . . . . 133 GLU CA . 26688 1 281 . 1 1 132 132 GLU CB C 13 28.492 0.12 . 1 . . . . 133 GLU CB . 26688 1 282 . 1 1 132 132 GLU N N 15 120.768 0.04 . 1 . . . . 133 GLU N . 26688 1 283 . 1 1 133 133 GLU H H 1 7.901 0.01 . 1 . . . . 134 GLU HN . 26688 1 284 . 1 1 133 133 GLU HA H 1 4.124 0.00 . 1 . . . . 134 GLU HA . 26688 1 285 . 1 1 133 133 GLU C C 13 180.321 0.00 . 1 . . . . 134 GLU CO . 26688 1 286 . 1 1 133 133 GLU CA C 13 59.162 0.04 . 1 . . . . 134 GLU CA . 26688 1 287 . 1 1 133 133 GLU CB C 13 30.020 0.00 . 1 . . . . 134 GLU CB . 26688 1 288 . 1 1 133 133 GLU N N 15 120.395 0.00 . 1 . . . . 134 GLU N . 26688 1 289 . 1 1 134 134 PHE H H 1 8.866 0.01 . 1 . . . . 135 PHE HN . 26688 1 290 . 1 1 134 134 PHE C C 13 176.661 0.00 . 1 . . . . 135 PHE CO . 26688 1 291 . 1 1 134 134 PHE CA C 13 62.273 0.09 . 1 . . . . 135 PHE CA . 26688 1 292 . 1 1 134 134 PHE CB C 13 39.165 0.11 . 1 . . . . 135 PHE CB . 26688 1 293 . 1 1 134 134 PHE N N 15 121.920 0.00 . 1 . . . . 135 PHE N . 26688 1 294 . 1 1 135 135 THR H H 1 8.258 0.01 . 1 . . . . 136 THR HN . 26688 1 295 . 1 1 135 135 THR HA H 1 3.671 0.03 . 1 . . . . 136 THR HA . 26688 1 296 . 1 1 135 135 THR C C 13 175.984 0.00 . 1 . . . . 136 THR CO . 26688 1 297 . 1 1 135 135 THR CA C 13 68.438 0.03 . 1 . . . . 136 THR CA . 26688 1 298 . 1 1 135 135 THR N N 15 116.717 0.00 . 1 . . . . 136 THR N . 26688 1 299 . 1 1 136 136 ASP H H 1 8.420 0.01 . 1 . . . . 137 ASP HN . 26688 1 300 . 1 1 136 136 ASP HA H 1 4.503 0.00 . 1 . . . . 137 ASP HA . 26688 1 301 . 1 1 136 136 ASP CA C 13 58.041 0.10 . 1 . . . . 137 ASP CA . 26688 1 302 . 1 1 136 136 ASP CB C 13 40.383 0.00 . 1 . . . . 137 ASP CB . 26688 1 303 . 1 1 136 136 ASP N N 15 120.763 0.00 . 1 . . . . 137 ASP N . 26688 1 304 . 1 1 137 137 THR H H 1 8.221 0.00 . 1 . . . . 138 THR HN . 26688 1 305 . 1 1 137 137 THR HA H 1 3.906 0.00 . 1 . . . . 138 THR HA . 26688 1 306 . 1 1 137 137 THR CA C 13 67.261 0.00 . 1 . . . . 138 THR CA . 26688 1 307 . 1 1 137 137 THR CB C 13 68.227 0.08 . 1 . . . . 138 THR CB . 26688 1 308 . 1 1 137 137 THR N N 15 118.521 0.00 . 1 . . . . 138 THR N . 26688 1 309 . 1 1 138 138 VAL H H 1 8.127 0.00 . 1 . . . . 139 VAL HN . 26688 1 310 . 1 1 138 138 VAL CA C 13 67.119 0.04 . 1 . . . . 139 VAL CA . 26688 1 311 . 1 1 138 138 VAL CB C 13 30.788 0.00 . 1 . . . . 139 VAL CB . 26688 1 312 . 1 1 138 138 VAL N N 15 121.412 0.00 . 1 . . . . 139 VAL N . 26688 1 313 . 1 1 139 139 PHE H H 1 8.305 0.00 . 1 . . . . 140 PHE HN . 26688 1 314 . 1 1 139 139 PHE CA C 13 64.045 0.00 . 1 . . . . 140 PHE CA . 26688 1 315 . 1 1 139 139 PHE N N 15 117.715 0.00 . 1 . . . . 140 PHE N . 26688 1 316 . 1 1 140 140 SER H H 1 8.167 0.01 . 1 . . . . 141 SER HN . 26688 1 317 . 1 1 140 140 SER HA H 1 4.286 0.00 . 1 . . . . 141 SER HA . 26688 1 318 . 1 1 140 140 SER CA C 13 61.420 0.03 . 1 . . . . 141 SER CA . 26688 1 319 . 1 1 140 140 SER N N 15 113.269 0.00 . 1 . . . . 141 SER N . 26688 1 320 . 1 1 141 141 LYS H H 1 7.613 0.00 . 1 . . . . 142 LYS HN . 26688 1 321 . 1 1 141 141 LYS HA H 1 4.276 0.00 . 1 . . . . 142 LYS HA . 26688 1 322 . 1 1 141 141 LYS CA C 13 57.929 0.00 . 1 . . . . 142 LYS CA . 26688 1 323 . 1 1 141 141 LYS N N 15 117.377 0.00 . 1 . . . . 142 LYS N . 26688 1 324 . 1 1 150 150 LEU H H 1 9.236 0.00 . 1 . . . . 151 LEU HN . 26688 1 325 . 1 1 150 150 LEU HA H 1 5.053 0.01 . 1 . . . . 151 LEU HA . 26688 1 326 . 1 1 150 150 LEU C C 13 175.985 0.00 . 1 . . . . 151 LEU CO . 26688 1 327 . 1 1 150 150 LEU CA C 13 53.898 0.00 . 1 . . . . 151 LEU CA . 26688 1 328 . 1 1 150 150 LEU N N 15 121.625 0.00 . 1 . . . . 151 LEU N . 26688 1 329 . 1 1 151 151 SER H H 1 9.029 0.01 . 1 . . . . 152 SER HN . 26688 1 330 . 1 1 151 151 SER HA H 1 5.355 0.01 . 1 . . . . 152 SER HA . 26688 1 331 . 1 1 151 151 SER CA C 13 56.706 0.11 . 1 . . . . 152 SER CA . 26688 1 332 . 1 1 151 151 SER CB C 13 66.206 0.07 . 1 . . . . 152 SER CB . 26688 1 333 . 1 1 151 151 SER N N 15 118.925 0.00 . 1 . . . . 152 SER N . 26688 1 334 . 1 1 152 152 LEU H H 1 8.529 0.01 . 1 . . . . 153 LEU HN . 26688 1 335 . 1 1 152 152 LEU C C 13 178.452 0.00 . 1 . . . . 153 LEU CO . 26688 1 336 . 1 1 152 152 LEU CA C 13 58.787 0.00 . 1 . . . . 153 LEU CA . 26688 1 337 . 1 1 152 152 LEU N N 15 123.219 0.00 . 1 . . . . 153 LEU N . 26688 1 338 . 1 1 153 153 GLU H H 1 8.695 0.01 . 1 . . . . 154 GLU HN . 26688 1 339 . 1 1 153 153 GLU HA H 1 3.904 0.02 . 1 . . . . 154 GLU HA . 26688 1 340 . 1 1 153 153 GLU C C 13 179.620 0.00 . 1 . . . . 154 GLU CO . 26688 1 341 . 1 1 153 153 GLU CA C 13 60.581 0.00 . 1 . . . . 154 GLU CA . 26688 1 342 . 1 1 153 153 GLU CB C 13 28.758 0.00 . 1 . . . . 154 GLU CB . 26688 1 343 . 1 1 153 153 GLU N N 15 117.512 0.00 . 1 . . . . 154 GLU N . 26688 1 344 . 1 1 154 154 GLU H H 1 7.782 0.00 . 1 . . . . 155 GLU HN . 26688 1 345 . 1 1 154 154 GLU HA H 1 4.077 0.01 . 1 . . . . 155 GLU HA . 26688 1 346 . 1 1 154 154 GLU C C 13 180.040 0.00 . 1 . . . . 155 GLU CO . 26688 1 347 . 1 1 154 154 GLU CA C 13 58.810 0.00 . 1 . . . . 155 GLU CA . 26688 1 348 . 1 1 154 154 GLU CB C 13 29.956 0.00 . 1 . . . . 155 GLU CB . 26688 1 349 . 1 1 154 154 GLU N N 15 119.613 0.00 . 1 . . . . 155 GLU N . 26688 1 350 . 1 1 155 155 PHE H H 1 8.654 0.01 . 1 . . . . 156 PHE HN . 26688 1 351 . 1 1 155 155 PHE CA C 13 61.266 0.05 . 1 . . . . 156 PHE CA . 26688 1 352 . 1 1 155 155 PHE CB C 13 39.561 0.00 . 1 . . . . 156 PHE CB . 26688 1 353 . 1 1 155 155 PHE N N 15 121.027 0.00 . 1 . . . . 156 PHE N . 26688 1 354 . 1 1 156 156 MET H H 1 8.774 0.00 . 1 . . . . 157 MET HN . 26688 1 355 . 1 1 156 156 MET HA H 1 4.074 0.00 . 1 . . . . 157 MET HA . 26688 1 356 . 1 1 156 156 MET C C 13 179.072 0.00 . 1 . . . . 157 MET CO . 26688 1 357 . 1 1 156 156 MET CA C 13 57.028 0.04 . 1 . . . . 157 MET CA . 26688 1 358 . 1 1 156 156 MET CB C 13 30.591 0.00 . 1 . . . . 157 MET CB . 26688 1 359 . 1 1 156 156 MET N N 15 116.618 0.00 . 1 . . . . 157 MET N . 26688 1 360 . 1 1 157 157 GLU H H 1 8.027 0.00 . 1 . . . . 158 GLU HN . 26688 1 361 . 1 1 157 157 GLU HA H 1 3.990 0.00 . 1 . . . . 158 GLU HA . 26688 1 362 . 1 1 157 157 GLU C C 13 179.044 0.00 . 1 . . . . 158 GLU CO . 26688 1 363 . 1 1 157 157 GLU CA C 13 59.200 0.05 . 1 . . . . 158 GLU CA . 26688 1 364 . 1 1 157 157 GLU CB C 13 29.475 0.14 . 1 . . . . 158 GLU CB . 26688 1 365 . 1 1 157 157 GLU N N 15 118.467 0.00 . 1 . . . . 158 GLU N . 26688 1 366 . 1 1 158 158 GLY H H 1 7.902 0.01 . 1 . . . . 159 GLY HN . 26688 1 367 . 1 1 158 158 GLY CA C 13 47.144 0.05 . 1 . . . . 159 GLY CA . 26688 1 368 . 1 1 158 158 GLY N N 15 104.703 0.00 . 1 . . . . 159 GLY N . 26688 1 369 . 1 1 159 159 VAL H H 1 8.320 0.01 . 1 . . . . 160 VAL HN . 26688 1 370 . 1 1 159 159 VAL HA H 1 3.602 0.01 . 1 . . . . 160 VAL HA . 26688 1 371 . 1 1 159 159 VAL CA C 13 65.773 0.02 . 1 . . . . 160 VAL CA . 26688 1 372 . 1 1 159 159 VAL N N 15 119.675 0.00 . 1 . . . . 160 VAL N . 26688 1 373 . 1 1 160 160 GLN H H 1 7.289 0.02 . 1 . . . . 161 GLN HN . 26688 1 374 . 1 1 160 160 GLN HA H 1 3.983 0.01 . 1 . . . . 161 GLN HA . 26688 1 375 . 1 1 160 160 GLN C C 13 176.981 0.00 . 1 . . . . 161 GLN CO . 26688 1 376 . 1 1 160 160 GLN CA C 13 58.041 0.02 . 1 . . . . 161 GLN CA . 26688 1 377 . 1 1 160 160 GLN CB C 13 29.061 0.00 . 1 . . . . 161 GLN CB . 26688 1 378 . 1 1 160 160 GLN N N 15 113.386 0.00 . 1 . . . . 161 GLN N . 26688 1 379 . 1 1 161 161 LYS H H 1 7.110 0.01 . 1 . . . . 162 LYS HN . 26688 1 380 . 1 1 161 161 LYS HA H 1 4.258 0.00 . 1 . . . . 162 LYS HA . 26688 1 381 . 1 1 161 161 LYS C C 13 175.519 0.00 . 1 . . . . 162 LYS CO . 26688 1 382 . 1 1 161 161 LYS CA C 13 56.759 0.07 . 1 . . . . 162 LYS CA . 26688 1 383 . 1 1 161 161 LYS CB C 13 33.196 0.00 . 1 . . . . 162 LYS CB . 26688 1 384 . 1 1 161 161 LYS N N 15 115.070 0.00 . 1 . . . . 162 LYS N . 26688 1 385 . 1 1 162 162 ASP H H 1 7.346 0.01 . 1 . . . . 163 ASP HN . 26688 1 386 . 1 1 162 162 ASP HA H 1 4.844 0.00 . 1 . . . . 163 ASP HA . 26688 1 387 . 1 1 162 162 ASP C C 13 174.154 0.00 . 1 . . . . 163 ASP CO . 26688 1 388 . 1 1 162 162 ASP CA C 13 53.032 0.08 . 1 . . . . 163 ASP CA . 26688 1 389 . 1 1 162 162 ASP CB C 13 43.474 0.09 . 1 . . . . 163 ASP CB . 26688 1 390 . 1 1 162 162 ASP N N 15 121.110 0.00 . 1 . . . . 163 ASP N . 26688 1 391 . 1 1 163 163 GLN H H 1 8.668 0.01 . 1 . . . . 164 GLN HN . 26688 1 392 . 1 1 163 163 GLN HA H 1 3.911 0.01 . 1 . . . . 164 GLN HA . 26688 1 393 . 1 1 163 163 GLN C C 13 177.676 0.00 . 1 . . . . 164 GLN CO . 26688 1 394 . 1 1 163 163 GLN CA C 13 59.386 0.14 . 1 . . . . 164 GLN CA . 26688 1 395 . 1 1 163 163 GLN CB C 13 28.557 0.00 . 1 . . . . 164 GLN CB . 26688 1 396 . 1 1 163 163 GLN N N 15 125.011 0.00 . 1 . . . . 164 GLN N . 26688 1 397 . 1 1 164 164 MET H H 1 8.046 0.00 . 1 . . . . 165 MET HN . 26688 1 398 . 1 1 164 164 MET HA H 1 4.363 0.02 . 1 . . . . 165 MET HA . 26688 1 399 . 1 1 164 164 MET CA C 13 58.944 0.01 . 1 . . . . 165 MET CA . 26688 1 400 . 1 1 164 164 MET CB C 13 31.639 0.15 . 1 . . . . 165 MET CB . 26688 1 401 . 1 1 164 164 MET N N 15 117.830 0.02 . 1 . . . . 165 MET N . 26688 1 402 . 1 1 165 165 LEU H H 1 8.343 0.01 . 1 . . . . 166 LEU HN . 26688 1 403 . 1 1 165 165 LEU HA H 1 4.133 0.01 . 1 . . . . 166 LEU HA . 26688 1 404 . 1 1 165 165 LEU C C 13 178.826 0.00 . 1 . . . . 166 LEU CO . 26688 1 405 . 1 1 165 165 LEU CA C 13 58.137 0.01 . 1 . . . . 166 LEU CA . 26688 1 406 . 1 1 165 165 LEU CB C 13 41.779 0.00 . 1 . . . . 166 LEU CB . 26688 1 407 . 1 1 165 165 LEU N N 15 122.498 0.00 . 1 . . . . 166 LEU N . 26688 1 408 . 1 1 166 166 LEU H H 1 8.650 0.01 . 1 . . . . 167 LEU HN . 26688 1 409 . 1 1 166 166 LEU HA H 1 3.919 0.01 . 1 . . . . 167 LEU HA . 26688 1 410 . 1 1 166 166 LEU C C 13 180.704 0.00 . 1 . . . . 167 LEU CO . 26688 1 411 . 1 1 166 166 LEU CA C 13 58.471 0.03 . 1 . . . . 167 LEU CA . 26688 1 412 . 1 1 166 166 LEU CB C 13 40.851 0.00 . 1 . . . . 167 LEU CB . 26688 1 413 . 1 1 166 166 LEU N N 15 120.597 0.00 . 1 . . . . 167 LEU N . 26688 1 414 . 1 1 167 167 ASP H H 1 8.850 0.01 . 1 . . . . 168 ASP HN . 26688 1 415 . 1 1 167 167 ASP HA H 1 4.468 0.00 . 1 . . . . 168 ASP HA . 26688 1 416 . 1 1 167 167 ASP C C 13 178.386 0.00 . 1 . . . . 168 ASP CO . 26688 1 417 . 1 1 167 167 ASP CA C 13 58.157 0.09 . 1 . . . . 168 ASP CA . 26688 1 418 . 1 1 167 167 ASP CB C 13 41.269 0.00 . 1 . . . . 168 ASP CB . 26688 1 419 . 1 1 167 167 ASP N N 15 122.234 0.00 . 1 . . . . 168 ASP N . 26688 1 420 . 1 1 168 168 THR H H 1 7.995 0.01 . 1 . . . . 169 THR HN . 26688 1 421 . 1 1 168 168 THR HA H 1 3.980 0.00 . 1 . . . . 169 THR HA . 26688 1 422 . 1 1 168 168 THR CA C 13 67.209 0.04 . 1 . . . . 169 THR CA . 26688 1 423 . 1 1 168 168 THR CB C 13 68.728 0.05 . 1 . . . . 169 THR CB . 26688 1 424 . 1 1 168 168 THR N N 15 115.303 0.00 . 1 . . . . 169 THR N . 26688 1 425 . 1 1 169 169 LEU H H 1 8.467 0.01 . 1 . . . . 170 LEU HN . 26688 1 426 . 1 1 169 169 LEU HA H 1 3.967 0.02 . 1 . . . . 170 LEU HA . 26688 1 427 . 1 1 169 169 LEU CA C 13 58.597 0.13 . 1 . . . . 170 LEU CA . 26688 1 428 . 1 1 169 169 LEU CB C 13 42.045 0.00 . 1 . . . . 170 LEU CB . 26688 1 429 . 1 1 169 169 LEU N N 15 123.228 0.00 . 1 . . . . 170 LEU N . 26688 1 430 . 1 1 170 170 THR H H 1 8.834 0.01 . 1 . . . . 171 THR HN . 26688 1 431 . 1 1 170 170 THR CA C 13 67.659 0.08 . 1 . . . . 171 THR CA . 26688 1 432 . 1 1 170 170 THR N N 15 115.716 0.00 . 1 . . . . 171 THR N . 26688 1 433 . 1 1 171 171 ARG H H 1 8.102 0.01 . 1 . . . . 172 ARG HN . 26688 1 434 . 1 1 171 171 ARG HA H 1 4.270 0.00 . 1 . . . . 172 ARG HA . 26688 1 435 . 1 1 171 171 ARG C C 13 179.947 0.00 . 1 . . . . 172 ARG CO . 26688 1 436 . 1 1 171 171 ARG CA C 13 59.590 0.04 . 1 . . . . 172 ARG CA . 26688 1 437 . 1 1 171 171 ARG CB C 13 30.441 0.00 . 1 . . . . 172 ARG CB . 26688 1 438 . 1 1 171 171 ARG N N 15 119.398 0.00 . 1 . . . . 172 ARG N . 26688 1 439 . 1 1 172 172 SER H H 1 7.880 0.01 . 1 . . . . 173 SER HN . 26688 1 440 . 1 1 172 172 SER HA H 1 4.261 0.01 . 1 . . . . 173 SER HA . 26688 1 441 . 1 1 172 172 SER C C 13 175.369 0.00 . 1 . . . . 173 SER CO . 26688 1 442 . 1 1 172 172 SER CA C 13 62.383 0.03 . 1 . . . . 173 SER CA . 26688 1 443 . 1 1 172 172 SER N N 15 114.634 0.00 . 1 . . . . 173 SER N . 26688 1 444 . 1 1 173 173 LEU H H 1 7.689 0.01 . 1 . . . . 174 LEU HN . 26688 1 445 . 1 1 173 173 LEU HA H 1 4.306 0.02 . 1 . . . . 174 LEU HA . 26688 1 446 . 1 1 173 173 LEU CA C 13 55.037 0.06 . 1 . . . . 174 LEU CA . 26688 1 447 . 1 1 173 173 LEU CB C 13 42.690 0.00 . 1 . . . . 174 LEU CB . 26688 1 448 . 1 1 173 173 LEU N N 15 120.331 0.00 . 1 . . . . 174 LEU N . 26688 1 449 . 1 1 174 174 ASP H H 1 7.155 0.01 . 1 . . . . 175 ASP HN . 26688 1 450 . 1 1 174 174 ASP HA H 1 4.739 0.02 . 1 . . . . 175 ASP HA . 26688 1 451 . 1 1 174 174 ASP CA C 13 53.816 0.05 . 1 . . . . 175 ASP CA . 26688 1 452 . 1 1 174 174 ASP CB C 13 40.721 0.00 . 1 . . . . 175 ASP CB . 26688 1 453 . 1 1 174 174 ASP N N 15 120.141 0.00 . 1 . . . . 175 ASP N . 26688 1 454 . 1 1 175 175 LEU H H 1 8.916 0.00 . 1 . . . . 176 LEU HN . 26688 1 455 . 1 1 175 175 LEU CA C 13 54.839 0.00 . 1 . . . . 176 LEU CA . 26688 1 456 . 1 1 175 175 LEU N N 15 127.434 0.00 . 1 . . . . 176 LEU N . 26688 1 457 . 1 1 182 182 LEU C C 13 178.073 0.00 . 1 . . . . 183 LEU CO . 26688 1 458 . 1 1 182 182 LEU CA C 13 55.845 0.00 . 1 . . . . 183 LEU CA . 26688 1 459 . 1 1 182 182 LEU CB C 13 42.263 0.00 . 1 . . . . 183 LEU CB . 26688 1 460 . 1 1 183 183 GLN H H 1 7.984 0.00 . 1 . . . . 184 GLN HN . 26688 1 461 . 1 1 183 183 GLN HA H 1 4.299 0.00 . 1 . . . . 184 GLN HA . 26688 1 462 . 1 1 183 183 GLN C C 13 176.676 0.00 . 1 . . . . 184 GLN CO . 26688 1 463 . 1 1 183 183 GLN CA C 13 57.476 0.01 . 1 . . . . 184 GLN CA . 26688 1 464 . 1 1 183 183 GLN CB C 13 29.725 0.00 . 1 . . . . 184 GLN CB . 26688 1 465 . 1 1 183 183 GLN N N 15 116.460 0.00 . 1 . . . . 184 GLN N . 26688 1 466 . 1 1 184 184 ASN H H 1 8.117 0.00 . 1 . . . . 185 ASN HN . 26688 1 467 . 1 1 184 184 ASN HA H 1 4.838 0.00 . 1 . . . . 185 ASN HA . 26688 1 468 . 1 1 184 184 ASN C C 13 176.059 0.00 . 1 . . . . 185 ASN CO . 26688 1 469 . 1 1 184 184 ASN CA C 13 53.766 0.12 . 1 . . . . 185 ASN CA . 26688 1 470 . 1 1 184 184 ASN CB C 13 39.447 0.03 . 1 . . . . 185 ASN CB . 26688 1 471 . 1 1 184 184 ASN N N 15 116.833 0.00 . 1 . . . . 185 ASN N . 26688 1 472 . 1 1 185 185 GLY H H 1 8.200 0.00 . 1 . . . . 186 GLY HN . 26688 1 473 . 1 1 185 185 GLY HA2 H 1 4.071 0.01 . 2 . . . . 186 GLY HA . 26688 1 474 . 1 1 185 185 GLY HA3 H 1 4.071 0.01 . 2 . . . . 186 GLY HA . 26688 1 475 . 1 1 185 185 GLY C C 13 174.252 0.00 . 1 . . . . 186 GLY CO . 26688 1 476 . 1 1 185 185 GLY CA C 13 46.004 0.05 . 1 . . . . 186 GLY CA . 26688 1 477 . 1 1 185 185 GLY N N 15 108.773 0.04 . 1 . . . . 186 GLY N . 26688 1 478 . 1 1 186 186 GLU H H 1 8.297 0.01 . 1 . . . . 187 GLU HN . 26688 1 479 . 1 1 186 186 GLU C C 13 176.515 0.00 . 1 . . . . 187 GLU CO . 26688 1 480 . 1 1 186 186 GLU CA C 13 56.922 0.05 . 1 . . . . 187 GLU CA . 26688 1 481 . 1 1 186 186 GLU CB C 13 30.338 0.00 . 1 . . . . 187 GLU CB . 26688 1 482 . 1 1 186 186 GLU N N 15 119.838 0.00 . 1 . . . . 187 GLU N . 26688 1 483 . 1 1 187 187 GLN H H 1 8.267 0.00 . 1 . . . . 188 GLN HN . 26688 1 484 . 1 1 187 187 GLN C C 13 175.590 0.00 . 1 . . . . 188 GLN CO . 26688 1 485 . 1 1 187 187 GLN CA C 13 55.956 0.02 . 1 . . . . 188 GLN CA . 26688 1 486 . 1 1 187 187 GLN CB C 13 29.488 0.00 . 1 . . . . 188 GLN CB . 26688 1 487 . 1 1 187 187 GLN N N 15 120.182 0.00 . 1 . . . . 188 GLN N . 26688 1 488 . 1 1 188 188 ASP H H 1 8.239 0.00 . 1 . . . . 189 ASP HN . 26688 1 489 . 1 1 188 188 ASP HA H 1 4.617 0.00 . 1 . . . . 189 ASP HA . 26688 1 490 . 1 1 188 188 ASP C C 13 176.222 0.00 . 1 . . . . 189 ASP CO . 26688 1 491 . 1 1 188 188 ASP CA C 13 54.584 0.15 . 1 . . . . 189 ASP CA . 26688 1 492 . 1 1 188 188 ASP CB C 13 41.386 0.06 . 1 . . . . 189 ASP CB . 26688 1 493 . 1 1 188 188 ASP N N 15 121.416 0.00 . 1 . . . . 189 ASP N . 26688 1 494 . 1 1 189 189 GLU H H 1 8.311 0.00 . 1 . . . . 190 GLU HN . 26688 1 495 . 1 1 189 189 GLU HA H 1 4.258 0.02 . 1 . . . . 190 GLU HA . 26688 1 496 . 1 1 189 189 GLU C C 13 176.792 0.00 . 1 . . . . 190 GLU CO . 26688 1 497 . 1 1 189 189 GLU CA C 13 56.926 0.04 . 1 . . . . 190 GLU CA . 26688 1 498 . 1 1 189 189 GLU CB C 13 30.235 0.21 . 1 . . . . 190 GLU CB . 26688 1 499 . 1 1 189 189 GLU N N 15 121.299 0.00 . 1 . . . . 190 GLU N . 26688 1 500 . 1 1 190 190 GLU H H 1 8.401 0.00 . 1 . . . . 191 GLU HN . 26688 1 501 . 1 1 190 190 GLU HA H 1 4.237 0.01 . 1 . . . . 191 GLU HA . 26688 1 502 . 1 1 190 190 GLU C C 13 177.337 0.00 . 1 . . . . 191 GLU CO . 26688 1 503 . 1 1 190 190 GLU CA C 13 57.176 0.00 . 1 . . . . 191 GLU CA . 26688 1 504 . 1 1 190 190 GLU CB C 13 30.183 0.00 . 1 . . . . 191 GLU CB . 26688 1 505 . 1 1 190 190 GLU N N 15 121.790 0.03 . 1 . . . . 191 GLU N . 26688 1 506 . 1 1 191 191 GLY H H 1 8.326 0.00 . 1 . . . . 192 GLY HN . 26688 1 507 . 1 1 191 191 GLY HA2 H 1 3.948 0.02 . 2 . . . . 192 GLY HA# . 26688 1 508 . 1 1 191 191 GLY HA3 H 1 3.948 0.02 . 2 . . . . 192 GLY HA# . 26688 1 509 . 1 1 191 191 GLY C C 13 174.225 0.00 . 1 . . . . 192 GLY CO . 26688 1 510 . 1 1 191 191 GLY CA C 13 45.547 0.00 . 1 . . . . 192 GLY CA . 26688 1 511 . 1 1 191 191 GLY N N 15 109.805 0.02 . 1 . . . . 192 GLY N . 26688 1 512 . 1 1 192 192 ALA H H 1 8.067 0.00 . 1 . . . . 193 ALA HN . 26688 1 513 . 1 1 192 192 ALA HA H 1 4.357 0.02 . 1 . . . . 193 ALA HA . 26688 1 514 . 1 1 192 192 ALA C C 13 178.097 0.00 . 1 . . . . 193 ALA CO . 26688 1 515 . 1 1 192 192 ALA CA C 13 52.794 0.05 . 1 . . . . 193 ALA CA . 26688 1 516 . 1 1 192 192 ALA CB C 13 19.348 0.00 . 1 . . . . 193 ALA CB . 26688 1 517 . 1 1 192 192 ALA N N 15 123.763 0.02 . 1 . . . . 193 ALA N . 26688 1 518 . 1 1 193 193 SER H H 1 8.286 0.00 . 1 . . . . 194 SER HN . 26688 1 519 . 1 1 193 193 SER HA H 1 4.458 0.00 . 1 . . . . 194 SER HA . 26688 1 520 . 1 1 193 193 SER C C 13 175.312 0.00 . 1 . . . . 194 SER CO . 26688 1 521 . 1 1 193 193 SER CA C 13 58.887 0.04 . 1 . . . . 194 SER CA . 26688 1 522 . 1 1 193 193 SER CB C 13 64.019 0.00 . 1 . . . . 194 SER CB . 26688 1 523 . 1 1 193 193 SER N N 15 114.924 0.00 . 1 . . . . 194 SER N . 26688 1 524 . 1 1 194 194 GLY H H 1 8.354 0.01 . 1 . . . . 195 GLY HN . 26688 1 525 . 1 1 194 194 GLY HA2 H 1 4.013 0.00 . 2 . . . . 195 GLY HA# . 26688 1 526 . 1 1 194 194 GLY HA3 H 1 4.013 0.00 . 2 . . . . 195 GLY HA# . 26688 1 527 . 1 1 194 194 GLY C C 13 174.204 0.00 . 1 . . . . 195 GLY CO . 26688 1 528 . 1 1 194 194 GLY CA C 13 45.560 0.00 . 1 . . . . 195 GLY CA . 26688 1 529 . 1 1 194 194 GLY N N 15 110.702 0.05 . 1 . . . . 195 GLY N . 26688 1 530 . 1 1 195 195 ARG H H 1 8.056 0.00 . 1 . . . . 196 ARG HN . 26688 1 531 . 1 1 195 195 ARG HA H 1 4.384 0.01 . 1 . . . . 196 ARG HA . 26688 1 532 . 1 1 195 195 ARG C C 13 176.527 0.00 . 1 . . . . 196 ARG CO . 26688 1 533 . 1 1 195 195 ARG CA C 13 56.175 0.00 . 1 . . . . 196 ARG CA . 26688 1 534 . 1 1 195 195 ARG CB C 13 30.909 0.00 . 1 . . . . 196 ARG CB . 26688 1 535 . 1 1 195 195 ARG N N 15 120.270 0.01 . 1 . . . . 196 ARG N . 26688 1 536 . 1 1 196 196 GLU H H 1 8.567 0.01 . 1 . . . . 197 GLU HN . 26688 1 537 . 1 1 196 196 GLU HA H 1 4.345 0.01 . 1 . . . . 197 GLU HA . 26688 1 538 . 1 1 196 196 GLU C C 13 176.831 0.00 . 1 . . . . 197 GLU CO . 26688 1 539 . 1 1 196 196 GLU CA C 13 57.123 0.01 . 1 . . . . 197 GLU CA . 26688 1 540 . 1 1 196 196 GLU CB C 13 30.050 0.00 . 1 . . . . 197 GLU CB . 26688 1 541 . 1 1 196 196 GLU N N 15 122.033 0.02 . 1 . . . . 197 GLU N . 26688 1 542 . 1 1 197 197 THR H H 1 8.057 0.01 . 1 . . . . 198 THR HN . 26688 1 543 . 1 1 197 197 THR HA H 1 4.307 0.00 . 1 . . . . 198 THR HA . 26688 1 544 . 1 1 197 197 THR C C 13 174.565 0.00 . 1 . . . . 198 THR CO . 26688 1 545 . 1 1 197 197 THR CA C 13 62.090 0.03 . 1 . . . . 198 THR CA . 26688 1 546 . 1 1 197 197 THR CB C 13 69.883 0.05 . 1 . . . . 198 THR CB . 26688 1 547 . 1 1 197 197 THR N N 15 114.528 0.03 . 1 . . . . 198 THR N . 26688 1 548 . 1 1 198 198 GLU H H 1 8.309 0.00 . 1 . . . . 199 GLU HN . 26688 1 549 . 1 1 198 198 GLU HA H 1 4.281 0.00 . 1 . . . . 199 GLU HA . 26688 1 550 . 1 1 198 198 GLU CA C 13 56.686 0.04 . 1 . . . . 199 GLU CA . 26688 1 551 . 1 1 198 198 GLU CB C 13 30.315 0.00 . 1 . . . . 199 GLU CB . 26688 1 552 . 1 1 198 198 GLU N N 15 123.346 0.02 . 1 . . . . 199 GLU N . 26688 1 553 . 1 1 199 199 ALA H H 1 8.209 0.00 . 1 . . . . 200 ALA HN . 26688 1 554 . 1 1 199 199 ALA HA H 1 4.309 0.02 . 1 . . . . 200 ALA HA . 26688 1 555 . 1 1 199 199 ALA CA C 13 52.511 0.05 . 1 . . . . 200 ALA CA . 26688 1 556 . 1 1 199 199 ALA CB C 13 19.348 0.00 . 1 . . . . 200 ALA CB . 26688 1 557 . 1 1 199 199 ALA N N 15 125.222 0.00 . 1 . . . . 200 ALA N . 26688 1 558 . 1 1 200 200 ALA H H 1 8.172 0.00 . 1 . . . . 201 ALA HN . 26688 1 559 . 1 1 200 200 ALA HA H 1 4.309 0.00 . 1 . . . . 201 ALA HA . 26688 1 560 . 1 1 200 200 ALA C C 13 177.836 0.00 . 1 . . . . 201 ALA CO . 26688 1 561 . 1 1 200 200 ALA CA C 13 52.514 0.03 . 1 . . . . 201 ALA CA . 26688 1 562 . 1 1 200 200 ALA CB C 13 19.373 0.00 . 1 . . . . 201 ALA CB . 26688 1 563 . 1 1 200 200 ALA N N 15 123.566 0.02 . 1 . . . . 201 ALA N . 26688 1 564 . 1 1 201 201 GLU H H 1 8.244 0.00 . 1 . . . . 202 GLU HN . 26688 1 565 . 1 1 201 201 GLU HA H 1 4.267 0.00 . 1 . . . . 202 GLU HA . 26688 1 566 . 1 1 201 201 GLU CA C 13 56.501 0.03 . 1 . . . . 202 GLU CA . 26688 1 567 . 1 1 201 201 GLU CB C 13 30.300 0.00 . 1 . . . . 202 GLU CB . 26688 1 568 . 1 1 201 201 GLU N N 15 120.055 0.00 . 1 . . . . 202 GLU N . 26688 1 569 . 1 1 202 202 ALA H H 1 8.200 0.00 . 1 . . . . 203 ALA HN . 26688 1 570 . 1 1 202 202 ALA HA H 1 4.337 0.00 . 1 . . . . 203 ALA HA . 26688 1 571 . 1 1 202 202 ALA C C 13 177.339 0.00 . 1 . . . . 203 ALA CO . 26688 1 572 . 1 1 202 202 ALA CA C 13 52.672 0.01 . 1 . . . . 203 ALA CA . 26688 1 573 . 1 1 202 202 ALA CB C 13 19.432 0.16 . 1 . . . . 203 ALA CB . 26688 1 574 . 1 1 202 202 ALA N N 15 124.902 0.00 . 1 . . . . 203 ALA N . 26688 1 575 . 1 1 203 203 ASP H H 1 8.221 0.00 . 1 . . . . 204 ASP HN . 26688 1 576 . 1 1 203 203 ASP HA H 1 4.640 0.02 . 1 . . . . 204 ASP HA . 26688 1 577 . 1 1 203 203 ASP CA C 13 54.424 0.11 . 1 . . . . 204 ASP CA . 26688 1 578 . 1 1 203 203 ASP CB C 13 41.361 0.05 . 1 . . . . 204 ASP CB . 26688 1 579 . 1 1 203 203 ASP N N 15 120.036 0.00 . 1 . . . . 204 ASP N . 26688 1 580 . 1 1 204 204 GLY H H 1 7.768 0.00 . 1 . . . . 205 GLY HN . 26688 1 581 . 1 1 204 204 GLY HA2 H 1 3.756 0.00 . 2 . . . . 205 GLY HA# . 26688 1 582 . 1 1 204 204 GLY HA3 H 1 3.756 0.00 . 2 . . . . 205 GLY HA# . 26688 1 583 . 1 1 204 204 GLY CA C 13 46.336 0.01 . 1 . . . . 205 GLY CA . 26688 1 584 . 1 1 204 204 GLY N N 15 115.101 0.02 . 1 . . . . 205 GLY N . 26688 1 stop_ save_