data_26848 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26848 _Entry.Title ; 1H, 15N, 13C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and S-adenosyl-L-methionine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-13 _Entry.Accession_date 2016-07-13 _Entry.Last_release_date 2016-08-11 _Entry.Original_release_date 2016-08-11 _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 ; 1H, 15N, 13C backbone assignments for human catechol O-methyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol ; _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 Nicola Baxter . J. . . 26848 2 Sylwia Czarnota . . . . 26848 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26848 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 641 26848 '15N chemical shifts' 205 26848 '1H chemical shifts' 205 26848 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 . . 2017-03-14 2016-07-13 update BMRB 'update entry citation' 26848 1 . . 2016-12-21 2016-07-13 original author 'original release' 26848 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26851 'COMT monomer, Sinefungin, DNC, Mg' 26848 PDB 3BWM 'BMRB Entry Tracking System' 26848 PDB 3BWY 'BMRB Entry Tracking System' 26848 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26848 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-016-9720-9 _Citation.PubMed_ID 27981425 _Citation.Full_citation . _Citation.Title ; 1H, 15N, 13C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 http://dx.doi.org/10.1007/s12104-016-9720-9 _Citation.Page_first 57 _Citation.Page_last 61 _Citation.Year 2017 _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 Sylwia Czarnota . . . . 26848 1 2 Nicola Baxter . J. . . 26848 1 3 Matthew Cliff . J. . . 26848 1 4 Jonathan Waltho . P. . . 26848 1 5 Nigel Scrutton . S. . . 26848 1 6 Sam Hay . . . . 26848 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID S-adenosyl-L-methionine 26848 1 Sinefungin 26848 1 'backbone resonance assignment' 26848 1 enzyme 26848 1 'transverse relaxation optimized spectroscopy' 26848 1 'triple labelled protein' 26848 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26848 _Assembly.ID 1 _Assembly.Name 'COMT monomer, SAM, DNC, Mg' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'EC. 2. 1. 1. 6' _Assembly.Details 'Complex of COMT with DNC, SAM and magnesium ion' _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 COMT 1 $COMT A . yes native no no . protein . 26848 1 2 SAM 2 $entity_SAM A . no native no no . ligand . 26848 1 3 DNC 3 $entity_DNC A . no native no no . ligand . 26848 1 4 Mg 4 $entity_MG A . no native no no . 'magnesium ion, cofactor' . 26848 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_COMT _Entity.Sf_category entity _Entity.Sf_framecode COMT _Entity.Entry_ID 26848 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name COMT _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 ; MHHHHHHENLYFQGDTKEQR ILNHVLQHAEPGNAQSVLEA IDTYCEQKEWAMNVGDKKGK IVDAVIQEHQPSVLLELGAY CGYSAVRMARLLSPGARLIT IEINPDCAAITQRMVDFAGV KDKVTLVVGASQDIIPQLKK KYDVDTLDMVFLDHWKDRYL PDTLLLEECGLLRKGTVLLA DNVICPGAPDFLAHVRGSSC FECTHYQSFLEYREVVDGLE KAIYKGPGSEAGP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The human S-COMT construct used in this study has a 13 residue His-tag and cloning sequence positioned at the N-terminus (MHHHHHHENLYFQG ), where G14 in this construct corresponds with G2 in the canonical S-COMT sequence. This construct also contains valine (rather than methionine) at the allelic polymorphism position located at residue 108 of S-COMT. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 233 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 'EC 2.1.1.6' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 26066 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'methyltransferase enzyme, inactivates catecholamine neurotransmitters' 26848 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -11 MET . 26848 1 2 -10 HIS . 26848 1 3 -9 HIS . 26848 1 4 -8 HIS . 26848 1 5 -7 HIS . 26848 1 6 -6 HIS . 26848 1 7 -5 HIS . 26848 1 8 -4 GLU . 26848 1 9 -3 ASN . 26848 1 10 -2 LEU . 26848 1 11 -1 TYR . 26848 1 12 0 PHE . 26848 1 13 1 GLN . 26848 1 14 2 GLY . 26848 1 15 3 ASP . 26848 1 16 4 THR . 26848 1 17 5 LYS . 26848 1 18 6 GLU . 26848 1 19 7 GLN . 26848 1 20 8 ARG . 26848 1 21 9 ILE . 26848 1 22 10 LEU . 26848 1 23 11 ASN . 26848 1 24 12 HIS . 26848 1 25 13 VAL . 26848 1 26 14 LEU . 26848 1 27 15 GLN . 26848 1 28 16 HIS . 26848 1 29 17 ALA . 26848 1 30 18 GLU . 26848 1 31 19 PRO . 26848 1 32 20 GLY . 26848 1 33 21 ASN . 26848 1 34 22 ALA . 26848 1 35 23 GLN . 26848 1 36 24 SER . 26848 1 37 25 VAL . 26848 1 38 26 LEU . 26848 1 39 27 GLU . 26848 1 40 28 ALA . 26848 1 41 29 ILE . 26848 1 42 30 ASP . 26848 1 43 31 THR . 26848 1 44 32 TYR . 26848 1 45 33 CYS . 26848 1 46 34 GLU . 26848 1 47 35 GLN . 26848 1 48 36 LYS . 26848 1 49 37 GLU . 26848 1 50 38 TRP . 26848 1 51 39 ALA . 26848 1 52 40 MET . 26848 1 53 41 ASN . 26848 1 54 42 VAL . 26848 1 55 43 GLY . 26848 1 56 44 ASP . 26848 1 57 45 LYS . 26848 1 58 46 LYS . 26848 1 59 47 GLY . 26848 1 60 48 LYS . 26848 1 61 49 ILE . 26848 1 62 50 VAL . 26848 1 63 51 ASP . 26848 1 64 52 ALA . 26848 1 65 53 VAL . 26848 1 66 54 ILE . 26848 1 67 55 GLN . 26848 1 68 56 GLU . 26848 1 69 57 HIS . 26848 1 70 58 GLN . 26848 1 71 59 PRO . 26848 1 72 60 SER . 26848 1 73 61 VAL . 26848 1 74 62 LEU . 26848 1 75 63 LEU . 26848 1 76 64 GLU . 26848 1 77 65 LEU . 26848 1 78 66 GLY . 26848 1 79 67 ALA . 26848 1 80 68 TYR . 26848 1 81 69 CYS . 26848 1 82 70 GLY . 26848 1 83 71 TYR . 26848 1 84 72 SER . 26848 1 85 73 ALA . 26848 1 86 74 VAL . 26848 1 87 75 ARG . 26848 1 88 76 MET . 26848 1 89 77 ALA . 26848 1 90 78 ARG . 26848 1 91 79 LEU . 26848 1 92 80 LEU . 26848 1 93 81 SER . 26848 1 94 82 PRO . 26848 1 95 83 GLY . 26848 1 96 84 ALA . 26848 1 97 85 ARG . 26848 1 98 86 LEU . 26848 1 99 87 ILE . 26848 1 100 88 THR . 26848 1 101 89 ILE . 26848 1 102 90 GLU . 26848 1 103 91 ILE . 26848 1 104 92 ASN . 26848 1 105 93 PRO . 26848 1 106 94 ASP . 26848 1 107 95 CYS . 26848 1 108 96 ALA . 26848 1 109 97 ALA . 26848 1 110 98 ILE . 26848 1 111 99 THR . 26848 1 112 100 GLN . 26848 1 113 101 ARG . 26848 1 114 102 MET . 26848 1 115 103 VAL . 26848 1 116 104 ASP . 26848 1 117 105 PHE . 26848 1 118 106 ALA . 26848 1 119 107 GLY . 26848 1 120 108 VAL . 26848 1 121 109 LYS . 26848 1 122 110 ASP . 26848 1 123 111 LYS . 26848 1 124 112 VAL . 26848 1 125 113 THR . 26848 1 126 114 LEU . 26848 1 127 115 VAL . 26848 1 128 116 VAL . 26848 1 129 117 GLY . 26848 1 130 118 ALA . 26848 1 131 119 SER . 26848 1 132 120 GLN . 26848 1 133 121 ASP . 26848 1 134 122 ILE . 26848 1 135 123 ILE . 26848 1 136 124 PRO . 26848 1 137 125 GLN . 26848 1 138 126 LEU . 26848 1 139 127 LYS . 26848 1 140 128 LYS . 26848 1 141 129 LYS . 26848 1 142 130 TYR . 26848 1 143 131 ASP . 26848 1 144 132 VAL . 26848 1 145 133 ASP . 26848 1 146 134 THR . 26848 1 147 135 LEU . 26848 1 148 136 ASP . 26848 1 149 137 MET . 26848 1 150 138 VAL . 26848 1 151 139 PHE . 26848 1 152 140 LEU . 26848 1 153 141 ASP . 26848 1 154 142 HIS . 26848 1 155 143 TRP . 26848 1 156 144 LYS . 26848 1 157 145 ASP . 26848 1 158 146 ARG . 26848 1 159 147 TYR . 26848 1 160 148 LEU . 26848 1 161 149 PRO . 26848 1 162 150 ASP . 26848 1 163 151 THR . 26848 1 164 152 LEU . 26848 1 165 153 LEU . 26848 1 166 154 LEU . 26848 1 167 155 GLU . 26848 1 168 156 GLU . 26848 1 169 157 CYS . 26848 1 170 158 GLY . 26848 1 171 159 LEU . 26848 1 172 160 LEU . 26848 1 173 161 ARG . 26848 1 174 162 LYS . 26848 1 175 163 GLY . 26848 1 176 164 THR . 26848 1 177 165 VAL . 26848 1 178 166 LEU . 26848 1 179 167 LEU . 26848 1 180 168 ALA . 26848 1 181 169 ASP . 26848 1 182 170 ASN . 26848 1 183 171 VAL . 26848 1 184 172 ILE . 26848 1 185 173 CYS . 26848 1 186 174 PRO . 26848 1 187 175 GLY . 26848 1 188 176 ALA . 26848 1 189 177 PRO . 26848 1 190 178 ASP . 26848 1 191 179 PHE . 26848 1 192 180 LEU . 26848 1 193 181 ALA . 26848 1 194 182 HIS . 26848 1 195 183 VAL . 26848 1 196 184 ARG . 26848 1 197 185 GLY . 26848 1 198 186 SER . 26848 1 199 187 SER . 26848 1 200 188 CYS . 26848 1 201 189 PHE . 26848 1 202 190 GLU . 26848 1 203 191 CYS . 26848 1 204 192 THR . 26848 1 205 193 HIS . 26848 1 206 194 TYR . 26848 1 207 195 GLN . 26848 1 208 196 SER . 26848 1 209 197 PHE . 26848 1 210 198 LEU . 26848 1 211 199 GLU . 26848 1 212 200 TYR . 26848 1 213 201 ARG . 26848 1 214 202 GLU . 26848 1 215 203 VAL . 26848 1 216 204 VAL . 26848 1 217 205 ASP . 26848 1 218 206 GLY . 26848 1 219 207 LEU . 26848 1 220 208 GLU . 26848 1 221 209 LYS . 26848 1 222 210 ALA . 26848 1 223 211 ILE . 26848 1 224 212 TYR . 26848 1 225 213 LYS . 26848 1 226 214 GLY . 26848 1 227 215 PRO . 26848 1 228 216 GLY . 26848 1 229 217 SER . 26848 1 230 218 GLU . 26848 1 231 219 ALA . 26848 1 232 220 GLY . 26848 1 233 221 PRO . 26848 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 26848 1 . HIS 2 2 26848 1 . HIS 3 3 26848 1 . HIS 4 4 26848 1 . HIS 5 5 26848 1 . HIS 6 6 26848 1 . HIS 7 7 26848 1 . GLU 8 8 26848 1 . ASN 9 9 26848 1 . LEU 10 10 26848 1 . TYR 11 11 26848 1 . PHE 12 12 26848 1 . GLN 13 13 26848 1 . GLY 14 14 26848 1 . ASP 15 15 26848 1 . THR 16 16 26848 1 . LYS 17 17 26848 1 . GLU 18 18 26848 1 . GLN 19 19 26848 1 . ARG 20 20 26848 1 . ILE 21 21 26848 1 . LEU 22 22 26848 1 . ASN 23 23 26848 1 . HIS 24 24 26848 1 . VAL 25 25 26848 1 . LEU 26 26 26848 1 . GLN 27 27 26848 1 . HIS 28 28 26848 1 . ALA 29 29 26848 1 . GLU 30 30 26848 1 . PRO 31 31 26848 1 . GLY 32 32 26848 1 . ASN 33 33 26848 1 . ALA 34 34 26848 1 . GLN 35 35 26848 1 . SER 36 36 26848 1 . VAL 37 37 26848 1 . LEU 38 38 26848 1 . GLU 39 39 26848 1 . ALA 40 40 26848 1 . ILE 41 41 26848 1 . ASP 42 42 26848 1 . THR 43 43 26848 1 . TYR 44 44 26848 1 . CYS 45 45 26848 1 . GLU 46 46 26848 1 . GLN 47 47 26848 1 . LYS 48 48 26848 1 . GLU 49 49 26848 1 . TRP 50 50 26848 1 . ALA 51 51 26848 1 . MET 52 52 26848 1 . ASN 53 53 26848 1 . VAL 54 54 26848 1 . GLY 55 55 26848 1 . ASP 56 56 26848 1 . LYS 57 57 26848 1 . LYS 58 58 26848 1 . GLY 59 59 26848 1 . LYS 60 60 26848 1 . ILE 61 61 26848 1 . VAL 62 62 26848 1 . ASP 63 63 26848 1 . ALA 64 64 26848 1 . VAL 65 65 26848 1 . ILE 66 66 26848 1 . GLN 67 67 26848 1 . GLU 68 68 26848 1 . HIS 69 69 26848 1 . GLN 70 70 26848 1 . PRO 71 71 26848 1 . SER 72 72 26848 1 . VAL 73 73 26848 1 . LEU 74 74 26848 1 . LEU 75 75 26848 1 . GLU 76 76 26848 1 . LEU 77 77 26848 1 . GLY 78 78 26848 1 . ALA 79 79 26848 1 . TYR 80 80 26848 1 . CYS 81 81 26848 1 . GLY 82 82 26848 1 . TYR 83 83 26848 1 . SER 84 84 26848 1 . ALA 85 85 26848 1 . VAL 86 86 26848 1 . ARG 87 87 26848 1 . MET 88 88 26848 1 . ALA 89 89 26848 1 . ARG 90 90 26848 1 . LEU 91 91 26848 1 . LEU 92 92 26848 1 . SER 93 93 26848 1 . PRO 94 94 26848 1 . GLY 95 95 26848 1 . ALA 96 96 26848 1 . ARG 97 97 26848 1 . LEU 98 98 26848 1 . ILE 99 99 26848 1 . THR 100 100 26848 1 . ILE 101 101 26848 1 . GLU 102 102 26848 1 . ILE 103 103 26848 1 . ASN 104 104 26848 1 . PRO 105 105 26848 1 . ASP 106 106 26848 1 . CYS 107 107 26848 1 . ALA 108 108 26848 1 . ALA 109 109 26848 1 . ILE 110 110 26848 1 . THR 111 111 26848 1 . GLN 112 112 26848 1 . ARG 113 113 26848 1 . MET 114 114 26848 1 . VAL 115 115 26848 1 . ASP 116 116 26848 1 . PHE 117 117 26848 1 . ALA 118 118 26848 1 . GLY 119 119 26848 1 . VAL 120 120 26848 1 . LYS 121 121 26848 1 . ASP 122 122 26848 1 . LYS 123 123 26848 1 . VAL 124 124 26848 1 . THR 125 125 26848 1 . LEU 126 126 26848 1 . VAL 127 127 26848 1 . VAL 128 128 26848 1 . GLY 129 129 26848 1 . ALA 130 130 26848 1 . SER 131 131 26848 1 . GLN 132 132 26848 1 . ASP 133 133 26848 1 . ILE 134 134 26848 1 . ILE 135 135 26848 1 . PRO 136 136 26848 1 . GLN 137 137 26848 1 . LEU 138 138 26848 1 . LYS 139 139 26848 1 . LYS 140 140 26848 1 . LYS 141 141 26848 1 . TYR 142 142 26848 1 . ASP 143 143 26848 1 . VAL 144 144 26848 1 . ASP 145 145 26848 1 . THR 146 146 26848 1 . LEU 147 147 26848 1 . ASP 148 148 26848 1 . MET 149 149 26848 1 . VAL 150 150 26848 1 . PHE 151 151 26848 1 . LEU 152 152 26848 1 . ASP 153 153 26848 1 . HIS 154 154 26848 1 . TRP 155 155 26848 1 . LYS 156 156 26848 1 . ASP 157 157 26848 1 . ARG 158 158 26848 1 . TYR 159 159 26848 1 . LEU 160 160 26848 1 . PRO 161 161 26848 1 . ASP 162 162 26848 1 . THR 163 163 26848 1 . LEU 164 164 26848 1 . LEU 165 165 26848 1 . LEU 166 166 26848 1 . GLU 167 167 26848 1 . GLU 168 168 26848 1 . CYS 169 169 26848 1 . GLY 170 170 26848 1 . LEU 171 171 26848 1 . LEU 172 172 26848 1 . ARG 173 173 26848 1 . LYS 174 174 26848 1 . GLY 175 175 26848 1 . THR 176 176 26848 1 . VAL 177 177 26848 1 . LEU 178 178 26848 1 . LEU 179 179 26848 1 . ALA 180 180 26848 1 . ASP 181 181 26848 1 . ASN 182 182 26848 1 . VAL 183 183 26848 1 . ILE 184 184 26848 1 . CYS 185 185 26848 1 . PRO 186 186 26848 1 . GLY 187 187 26848 1 . ALA 188 188 26848 1 . PRO 189 189 26848 1 . ASP 190 190 26848 1 . PHE 191 191 26848 1 . LEU 192 192 26848 1 . ALA 193 193 26848 1 . HIS 194 194 26848 1 . VAL 195 195 26848 1 . ARG 196 196 26848 1 . GLY 197 197 26848 1 . SER 198 198 26848 1 . SER 199 199 26848 1 . CYS 200 200 26848 1 . PHE 201 201 26848 1 . GLU 202 202 26848 1 . CYS 203 203 26848 1 . THR 204 204 26848 1 . HIS 205 205 26848 1 . TYR 206 206 26848 1 . GLN 207 207 26848 1 . SER 208 208 26848 1 . PHE 209 209 26848 1 . LEU 210 210 26848 1 . GLU 211 211 26848 1 . TYR 212 212 26848 1 . ARG 213 213 26848 1 . GLU 214 214 26848 1 . VAL 215 215 26848 1 . VAL 216 216 26848 1 . ASP 217 217 26848 1 . GLY 218 218 26848 1 . LEU 219 219 26848 1 . GLU 220 220 26848 1 . LYS 221 221 26848 1 . ALA 222 222 26848 1 . ILE 223 223 26848 1 . TYR 224 224 26848 1 . LYS 225 225 26848 1 . GLY 226 226 26848 1 . PRO 227 227 26848 1 . GLY 228 228 26848 1 . SER 229 229 26848 1 . GLU 230 230 26848 1 . ALA 231 231 26848 1 . GLY 232 232 26848 1 . PRO 233 233 26848 1 stop_ save_ save_entity_SAM _Entity.Sf_category entity _Entity.Sf_framecode entity_SAM _Entity.Entry_ID 26848 _Entity.ID 2 _Entity.BMRB_code SAM _Entity.Name S-ADENOSYLMETHIONINE _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 . _Entity.Nonpolymer_comp_label . _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 398.437 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID S-ADENOSYLMETHIONINE BMRB 26848 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID S-ADENOSYLMETHIONINE BMRB 26848 2 SAM 'Three letter code' 26848 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 SAM $chem_comp_SAM 26848 2 stop_ save_ save_entity_DNC _Entity.Sf_category entity _Entity.Sf_framecode entity_DNC _Entity.Entry_ID 26848 _Entity.ID 3 _Entity.BMRB_code DNC _Entity.Name 3,5-DINITROCATECHOL _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 . _Entity.Nonpolymer_comp_label . _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 200.106 _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 3,5-DINITROCATECHOL BMRB 26848 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3,5-DINITROCATECHOL BMRB 26848 3 DNC 'Three letter code' 26848 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 DNC $chem_comp_DNC 26848 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 26848 _Entity.ID 4 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 26848 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 26848 4 MG 'Three letter code' 26848 4 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 26848 4 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 26848 _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 $COMT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . sCOMT . 26848 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 26848 _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 $COMT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET21a . . . 26848 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAM _Chem_comp.Entry_ID 26848 _Chem_comp.ID SAM _Chem_comp.Provenance PDB _Chem_comp.Name S-ADENOSYLMETHIONINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SAM _Chem_comp.PDB_code SAM _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 SAM _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H22 N6 O5 S' _Chem_comp.Formula_weight 398.437 _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 1CMC _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 C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O SMILES 'OpenEye OEToolkits' 1.5.0 26848 SAM C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 26848 SAM C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26848 SAM C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 26848 SAM ; InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1 ; InChI InChI 1.03 26848 SAM MEFKEPWMEQBLKI-FCKMPRQPSA-N InChIKey InChI 1.03 26848 SAM [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 26848 SAM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26848 SAM ; (2S)-2-amino-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]butanoate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 26848 SAM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -27.077 . 24.904 . 45.687 . -6.815 -0.436 0.939 1 . 26848 SAM CA CA CA CA . C . . S 0 . . . 1 no no . . . . -28.110 . 25.968 . 45.360 . -6.177 0.858 0.661 2 . 26848 SAM C C C C . C . . N 0 . . . 1 no no . . . . -29.216 . 25.950 . 46.423 . -7.164 1.767 -0.026 3 . 26848 SAM O O O O . O . . N 0 . . . 1 no no . . . . -29.253 . 24.910 . 47.107 . -8.035 1.295 -0.737 4 . 26848 SAM OXT OXT OXT OXT . O . . N -1 . . . 1 no no . . . . -30.029 . 26.837 . 46.753 . -7.091 2.974 0.130 5 . 26848 SAM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -28.628 . 25.736 . 43.935 . -4.964 0.644 -0.246 6 . 26848 SAM CG CG CG CG . C . . N 0 . . . 1 no no . . . . -29.842 . 26.488 . 43.429 . -3.908 -0.176 0.499 7 . 26848 SAM SD SD SD SD . S . . S 1 . . . 1 no no . . . . -29.737 . 28.269 . 43.836 . -2.469 -0.429 -0.576 8 . 26848 SAM CE CE CE CE . C . . N 0 . . . 1 no no . . . . -31.441 . 28.679 . 44.165 . -3.103 -1.751 -1.644 9 . 26848 SAM C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -29.475 . 28.953 . 42.169 . -1.413 -1.400 0.534 10 . 26848 SAM C4' C4' C4' C4* . C . . S 0 . . . 1 no no . . . . -29.572 . 30.475 . 42.206 . -0.103 -1.741 -0.177 11 . 26848 SAM O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -29.031 . 30.956 . 43.442 . 0.656 -0.542 -0.407 12 . 26848 SAM C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -28.682 . 31.245 . 41.233 . 0.752 -2.664 0.713 13 . 26848 SAM O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -29.371 . 31.423 . 40.002 . 1.004 -3.909 0.058 14 . 26848 SAM C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . -28.546 . 32.662 . 41.810 . 2.075 -1.877 0.910 15 . 26848 SAM O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . -29.244 . 33.644 . 41.146 . 3.203 -2.751 0.832 16 . 26848 SAM C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -28.874 . 32.379 . 43.239 . 2.050 -0.896 -0.290 17 . 26848 SAM N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -27.744 . 32.757 . 44.049 . 2.862 0.290 -0.006 18 . 26848 SAM C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -27.998 . 33.524 . 45.159 . 2.426 1.448 0.567 19 . 26848 SAM N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -26.868 . 33.759 . 45.806 . 3.411 2.292 0.670 20 . 26848 SAM C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -25.877 . 33.152 . 45.067 . 4.539 1.731 0.172 21 . 26848 SAM C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -24.477 . 33.101 . 45.296 . 5.870 2.155 0.022 22 . 26848 SAM N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -23.850 . 33.668 . 46.347 . 6.263 3.415 0.438 23 . 26848 SAM N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -23.815 . 32.413 . 44.412 . 6.744 1.317 -0.527 24 . 26848 SAM C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -24.381 . 31.757 . 43.359 . 6.378 0.112 -0.925 25 . 26848 SAM N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -25.656 . 31.812 . 43.055 . 5.143 -0.327 -0.805 26 . 26848 SAM C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -26.393 . 32.486 . 43.978 . 4.201 0.438 -0.263 27 . 26848 SAM HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . -26.341 . 24.916 . 44.980 . -7.662 -0.238 1.449 28 . 26848 SAM HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . -27.495 . 23.979 . 45.792 . -7.095 -0.819 0.048 29 . 26848 SAM HA HA HA HA . H . . N 0 . . . 1 no no . . . . -27.662 . 26.989 . 45.384 . -5.855 1.313 1.598 30 . 26848 SAM HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -27.786 . 25.910 . 43.224 . -4.543 1.610 -0.524 31 . 26848 SAM HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -28.812 . 24.644 . 43.802 . -5.271 0.109 -1.145 32 . 26848 SAM HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . -29.998 . 26.326 . 42.336 . -4.328 -1.142 0.778 33 . 26848 SAM HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . -30.789 . 26.037 . 43.806 . -3.600 0.359 1.398 34 . 26848 SAM HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . -31.377 . 29.764 . 44.413 . -2.339 -2.030 -2.370 35 . 26848 SAM HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . -32.153 . 28.423 . 43.346 . -3.359 -2.619 -1.035 36 . 26848 SAM HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . -31.937 . 28.047 . 44.938 . -3.992 -1.400 -2.169 37 . 26848 SAM H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -28.513 . 28.606 . 41.722 . -1.199 -0.819 1.432 38 . 26848 SAM H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -30.172 . 28.508 . 41.421 . -1.927 -2.320 0.811 39 . 26848 SAM H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -30.653 . 30.641 . 41.993 . -0.314 -2.234 -1.127 40 . 26848 SAM H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -27.715 . 30.708 . 41.087 . 0.261 -2.831 1.672 41 . 26848 SAM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . -28.817 . 31.902 . 39.396 . 1.590 -4.416 0.637 42 . 26848 SAM H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -27.549 . 33.148 . 41.689 . 2.069 -1.336 1.856 43 . 26848 SAM HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . -29.159 . 34.520 . 41.502 . 3.160 -3.333 1.603 44 . 26848 SAM H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -29.805 . 32.932 . 43.503 . 2.399 -1.390 -1.197 45 . 26848 SAM H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -28.980 . 33.901 . 45.487 . 1.412 1.637 0.887 46 . 26848 SAM HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . -22.844 . 33.631 . 46.511 . 5.616 4.017 0.837 47 . 26848 SAM HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . -24.300 . 33.308 . 47.188 . 7.185 3.696 0.329 48 . 26848 SAM H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -23.756 . 31.131 . 42.699 . 7.120 -0.537 -1.367 49 . 26848 SAM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 26848 SAM 2 . SING N HN1 no N 2 . 26848 SAM 3 . SING N HN2 no N 3 . 26848 SAM 4 . SING CA C no N 4 . 26848 SAM 5 . SING CA CB no N 5 . 26848 SAM 6 . SING CA HA no N 6 . 26848 SAM 7 . DOUB C O no N 7 . 26848 SAM 8 . SING C OXT no N 8 . 26848 SAM 9 . SING CB CG no N 9 . 26848 SAM 10 . SING CB HB1 no N 10 . 26848 SAM 11 . SING CB HB2 no N 11 . 26848 SAM 12 . SING CG SD no N 12 . 26848 SAM 13 . SING CG HG1 no N 13 . 26848 SAM 14 . SING CG HG2 no N 14 . 26848 SAM 15 . SING SD CE no N 15 . 26848 SAM 16 . SING SD C5' no N 16 . 26848 SAM 17 . SING CE HE1 no N 17 . 26848 SAM 18 . SING CE HE2 no N 18 . 26848 SAM 19 . SING CE HE3 no N 19 . 26848 SAM 20 . SING C5' C4' no N 20 . 26848 SAM 21 . SING C5' H5'1 no N 21 . 26848 SAM 22 . SING C5' H5'2 no N 22 . 26848 SAM 23 . SING C4' O4' no N 23 . 26848 SAM 24 . SING C4' C3' no N 24 . 26848 SAM 25 . SING C4' H4' no N 25 . 26848 SAM 26 . SING O4' C1' no N 26 . 26848 SAM 27 . SING C3' O3' no N 27 . 26848 SAM 28 . SING C3' C2' no N 28 . 26848 SAM 29 . SING C3' H3' no N 29 . 26848 SAM 30 . SING O3' HO3' no N 30 . 26848 SAM 31 . SING C2' O2' no N 31 . 26848 SAM 32 . SING C2' C1' no N 32 . 26848 SAM 33 . SING C2' H2' no N 33 . 26848 SAM 34 . SING O2' HO2' no N 34 . 26848 SAM 35 . SING C1' N9 no N 35 . 26848 SAM 36 . SING C1' H1' no N 36 . 26848 SAM 37 . SING N9 C8 yes N 37 . 26848 SAM 38 . SING N9 C4 yes N 38 . 26848 SAM 39 . DOUB C8 N7 yes N 39 . 26848 SAM 40 . SING C8 H8 no N 40 . 26848 SAM 41 . SING N7 C5 yes N 41 . 26848 SAM 42 . SING C5 C6 yes N 42 . 26848 SAM 43 . DOUB C5 C4 yes N 43 . 26848 SAM 44 . SING C6 N6 no N 44 . 26848 SAM 45 . DOUB C6 N1 yes N 45 . 26848 SAM 46 . SING N6 HN61 no N 46 . 26848 SAM 47 . SING N6 HN62 no N 47 . 26848 SAM 48 . SING N1 C2 yes N 48 . 26848 SAM 49 . DOUB C2 N3 yes N 49 . 26848 SAM 50 . SING C2 H2 no N 50 . 26848 SAM 51 . SING N3 C4 yes N 51 . 26848 SAM stop_ save_ save_chem_comp_DNC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNC _Chem_comp.Entry_ID 26848 _Chem_comp.ID DNC _Chem_comp.Provenance PDB _Chem_comp.Name 3,5-DINITROCATECHOL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DNC _Chem_comp.PDB_code DNC _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 DNC _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H4 N2 O6' _Chem_comp.Formula_weight 200.106 _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 1VID _Chem_comp.Processing_site EBI _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/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H InChI InChI 1.03 26848 DNC Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O SMILES CACTVS 3.341 26848 DNC Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.341 26848 DNC VDCDWNDTNSWDFJ-UHFFFAOYSA-N InChIKey InChI 1.03 26848 DNC [O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O SMILES ACDLabs 10.04 26848 DNC c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 26848 DNC c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26848 DNC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3,5-dinitrobenzene-1,2-diol 'SYSTEMATIC NAME' ACDLabs 10.04 26848 DNC 3,5-dinitrobenzene-1,2-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26848 DNC 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 yes no . . . . -25.037 . 61.840 . 50.450 . 1.803 0.004 -0.077 1 . 26848 DNC O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -25.165 . 63.163 . 50.302 . 3.148 0.007 -0.275 2 . 26848 DNC C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -23.937 . 61.119 . 49.856 . 0.938 0.004 -1.173 3 . 26848 DNC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -23.012 . 61.839 . 49.186 . 1.440 0.003 -2.429 4 . 26848 DNC C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -23.860 . 59.676 . 50.021 . -0.461 -0.004 -0.971 5 . 26848 DNC N1 N1 N1 N1 . N . . N 1 . . . 1 no no . . . . -22.791 . 58.799 . 49.430 . -1.294 -0.010 -2.022 6 . 26848 DNC O3 O3 O3 O3 . O . . N -1 . . . 1 no no . . . . -21.867 . 59.210 . 48.746 . -2.499 -0.014 -1.844 7 . 26848 DNC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -22.846 . 57.586 . 49.647 . -0.846 -0.012 -3.154 8 . 26848 DNC C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -24.896 . 59.044 . 50.776 . -0.973 -0.002 0.333 9 . 26848 DNC C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -25.971 . 59.791 . 51.353 . -0.094 0.003 1.423 10 . 26848 DNC N2 N2 N2 N2 . N . . N 1 . . . 1 no no . . . . -27.012 . 59.103 . 52.110 . -0.577 0.004 2.675 11 . 26848 DNC O5 O5 O5 O5 . O . . N -1 . . . 1 no no . . . . -26.944 . 57.923 . 52.263 . 0.187 0.009 3.622 12 . 26848 DNC O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -27.912 . 59.717 . 52.596 . -1.780 0.001 2.863 13 . 26848 DNC C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -26.044 . 61.188 . 51.196 . 1.300 0.007 1.204 14 . 26848 DNC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -25.889 . 63.637 . 50.693 . 3.427 -0.917 -0.314 15 . 26848 DNC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -22.287 . 61.364 . 48.795 . 1.537 0.928 -2.692 16 . 26848 DNC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -24.865 . 57.950 . 50.917 . -2.041 -0.005 0.496 17 . 26848 DNC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -26.872 . 61.759 . 51.647 . 1.976 0.011 2.046 18 . 26848 DNC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 O1 no N 1 . 26848 DNC 2 . DOUB C1 C2 yes N 2 . 26848 DNC 3 . SING C1 C6 yes N 3 . 26848 DNC 4 . SING O1 HO1 no N 4 . 26848 DNC 5 . SING C2 O2 no N 5 . 26848 DNC 6 . SING C2 C3 yes N 6 . 26848 DNC 7 . SING O2 HO2 no N 7 . 26848 DNC 8 . SING C3 N1 no N 8 . 26848 DNC 9 . DOUB C3 C4 yes N 9 . 26848 DNC 10 . SING N1 O3 no N 10 . 26848 DNC 11 . DOUB N1 O4 no N 11 . 26848 DNC 12 . SING C4 C5 yes N 12 . 26848 DNC 13 . SING C4 H4 no N 13 . 26848 DNC 14 . SING C5 N2 no N 14 . 26848 DNC 15 . DOUB C5 C6 yes N 15 . 26848 DNC 16 . SING N2 O5 no N 16 . 26848 DNC 17 . DOUB N2 O6 no N 17 . 26848 DNC 18 . SING C6 H6 no N 18 . 26848 DNC stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 26848 _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 26848 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 26848 MG [Mg++] SMILES CACTVS 3.341 26848 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 26848 MG [Mg+2] SMILES ACDLabs 10.04 26848 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 26848 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26848 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 26848 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26848 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 . 26848 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26848 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample was perdeuterated and then back exchanged.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 COMT '[U-99% 13C; U-99% 15N]' . . 1 $COMT . . 0.5 . . mM . . . . 26848 1 2 SAM 'natural abundance' . . 2 $entity_SAM . . 5 . . mM . . . . 26848 1 3 DNC 'natural abundance' . . 3 $entity_DNC . . 5 . . mM . . . . 26848 1 4 MG 'natural abundance' . . 4 $entity_MG . . 2.5 . . mM . . . . 26848 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 26848 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26848 1 7 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 26848 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26848 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26848 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26848 _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' 100 . mM 26848 1 pH 7.5 . pH 26848 1 pressure 1 . atm 26848 1 temperature 298 . K 26848 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26848 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26848 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26848 1 processing 26848 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 26848 _Software.ID 2 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 26848 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26848 2 'peak picking' 26848 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 26848 _Software.ID 3 _Software.Name CCPN_Analysis _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26848 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26848 3 'peak picking' 26848 3 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 26848 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'NMR spectrometer with TCI cryoprobe equipped with Z gradients' _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 26848 _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 'NMR spectrometer with TCI cryoprobe equipped with Z gradients' . . 26848 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 26848 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26848 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26848 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26848 1 4 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26848 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26848 1 6 '3D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26848 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 26848 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26848 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26848 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26848 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 26848 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'TROSY offset.' _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 '3D HNCO' . . . 26848 1 2 '3D HNCA' . . . 26848 1 3 '3D HNCACB' . . . 26848 1 4 '3D HN(CO)CACB' . . . 26848 1 5 '3D HN(CA)CO' . . . 26848 1 6 '3D 1H-15N TROSY' . . . 26848 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 26848 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 8 8 GLU C C 13 173.437 0.050 . 1 . . . . -4 GLU C . 26848 1 2 . 1 1 8 8 GLU CA C 13 53.681 0.050 . 1 . . . . -4 GLU CA . 26848 1 3 . 1 1 8 8 GLU CB C 13 26.532 0.050 . 1 . . . . -4 GLU CB . 26848 1 4 . 1 1 9 9 ASN H H 1 8.375 0.005 . 1 . . . . -3 ASN HN . 26848 1 5 . 1 1 9 9 ASN C C 13 172.270 0.050 . 1 . . . . -3 ASN C . 26848 1 6 . 1 1 9 9 ASN CA C 13 50.245 0.050 . 1 . . . . -3 ASN CA . 26848 1 7 . 1 1 9 9 ASN CB C 13 35.325 0.050 . 1 . . . . -3 ASN CB . 26848 1 8 . 1 1 9 9 ASN N N 15 119.497 0.050 . 1 . . . . -3 ASN N . 26848 1 9 . 1 1 10 10 LEU H H 1 7.916 0.005 . 1 . . . . -2 LEU HN . 26848 1 10 . 1 1 10 10 LEU C C 13 174.069 0.050 . 1 . . . . -2 LEU C . 26848 1 11 . 1 1 10 10 LEU CA C 13 52.292 0.050 . 1 . . . . -2 LEU CA . 26848 1 12 . 1 1 10 10 LEU CB C 13 38.511 0.050 . 1 . . . . -2 LEU CB . 26848 1 13 . 1 1 10 10 LEU N N 15 122.394 0.050 . 1 . . . . -2 LEU N . 26848 1 14 . 1 1 11 11 TYR H H 1 7.782 0.005 . 1 . . . . -1 TYR HN . 26848 1 15 . 1 1 11 11 TYR C C 13 172.888 0.050 . 1 . . . . -1 TYR C . 26848 1 16 . 1 1 11 11 TYR CA C 13 54.627 0.050 . 1 . . . . -1 TYR CA . 26848 1 17 . 1 1 11 11 TYR CB C 13 35.172 0.050 . 1 . . . . -1 TYR CB . 26848 1 18 . 1 1 11 11 TYR N N 15 119.710 0.050 . 1 . . . . -1 TYR N . 26848 1 19 . 1 1 12 12 PHE H H 1 7.999 0.005 . 1 . . . . 0 PHE HN . 26848 1 20 . 1 1 12 12 PHE C C 13 172.695 0.050 . 1 . . . . 0 PHE C . 26848 1 21 . 1 1 12 12 PHE CA C 13 54.468 0.050 . 1 . . . . 0 PHE CA . 26848 1 22 . 1 1 12 12 PHE CB C 13 36.145 0.050 . 1 . . . . 0 PHE CB . 26848 1 23 . 1 1 12 12 PHE N N 15 121.576 0.050 . 1 . . . . 0 PHE N . 26848 1 24 . 1 1 13 13 GLN H H 1 8.265 0.005 . 1 . . . . 1 GLN HN . 26848 1 25 . 1 1 13 13 GLN C C 13 173.388 0.050 . 1 . . . . 1 GLN C . 26848 1 26 . 1 1 13 13 GLN CA C 13 53.769 0.050 . 1 . . . . 1 GLN CA . 26848 1 27 . 1 1 13 13 GLN CB C 13 26.608 0.050 . 1 . . . . 1 GLN CB . 26848 1 28 . 1 1 13 13 GLN N N 15 121.994 0.050 . 1 . . . . 1 GLN N . 26848 1 29 . 1 1 14 14 GLY H H 1 5.596 0.005 . 1 . . . . 2 GLY HN . 26848 1 30 . 1 1 14 14 GLY C C 13 171.627 0.050 . 1 . . . . 2 GLY C . 26848 1 31 . 1 1 14 14 GLY CA C 13 41.431 0.050 . 1 . . . . 2 GLY CA . 26848 1 32 . 1 1 14 14 GLY N N 15 102.031 0.050 . 1 . . . . 2 GLY N . 26848 1 33 . 1 1 15 15 ASP C C 13 173.238 0.050 . 1 . . . . 3 ASP C . 26848 1 34 . 1 1 15 15 ASP CA C 13 51.364 0.050 . 1 . . . . 3 ASP CA . 26848 1 35 . 1 1 15 15 ASP CB C 13 38.145 0.050 . 1 . . . . 3 ASP CB . 26848 1 36 . 1 1 16 16 THR H H 1 7.315 0.005 . 1 . . . . 4 THR HN . 26848 1 37 . 1 1 16 16 THR C C 13 172.001 0.050 . 1 . . . . 4 THR C . 26848 1 38 . 1 1 16 16 THR CA C 13 55.663 0.050 . 1 . . . . 4 THR CA . 26848 1 39 . 1 1 16 16 THR CB C 13 69.351 0.050 . 1 . . . . 4 THR CB . 26848 1 40 . 1 1 16 16 THR N N 15 108.857 0.050 . 1 . . . . 4 THR N . 26848 1 41 . 1 1 17 17 LYS H H 1 8.905 0.005 . 1 . . . . 5 LYS HN . 26848 1 42 . 1 1 17 17 LYS C C 13 174.077 0.050 . 1 . . . . 5 LYS C . 26848 1 43 . 1 1 17 17 LYS CA C 13 56.321 0.050 . 1 . . . . 5 LYS CA . 26848 1 44 . 1 1 17 17 LYS CB C 13 28.523 0.050 . 1 . . . . 5 LYS CB . 26848 1 45 . 1 1 17 17 LYS N N 15 123.814 0.050 . 1 . . . . 5 LYS N . 26848 1 46 . 1 1 18 18 GLU H H 1 8.004 0.005 . 1 . . . . 6 GLU HN . 26848 1 47 . 1 1 18 18 GLU C C 13 175.065 0.050 . 1 . . . . 6 GLU C . 26848 1 48 . 1 1 18 18 GLU CA C 13 58.825 0.050 . 1 . . . . 6 GLU CA . 26848 1 49 . 1 1 18 18 GLU CB C 13 24.337 0.050 . 1 . . . . 6 GLU CB . 26848 1 50 . 1 1 18 18 GLU N N 15 115.298 0.050 . 1 . . . . 6 GLU N . 26848 1 51 . 1 1 19 19 GLN H H 1 7.340 0.005 . 1 . . . . 7 GLN HN . 26848 1 52 . 1 1 19 19 GLN C C 13 175.762 0.050 . 1 . . . . 7 GLN C . 26848 1 53 . 1 1 19 19 GLN CA C 13 55.364 0.050 . 1 . . . . 7 GLN CA . 26848 1 54 . 1 1 19 19 GLN CB C 13 25.287 0.050 . 1 . . . . 7 GLN CB . 26848 1 55 . 1 1 19 19 GLN N N 15 117.256 0.050 . 1 . . . . 7 GLN N . 26848 1 56 . 1 1 20 20 ARG H H 1 7.955 0.005 . 1 . . . . 8 ARG HN . 26848 1 57 . 1 1 20 20 ARG C C 13 177.242 0.050 . 1 . . . . 8 ARG C . 26848 1 58 . 1 1 20 20 ARG CA C 13 57.733 0.050 . 1 . . . . 8 ARG CA . 26848 1 59 . 1 1 20 20 ARG CB C 13 26.701 0.050 . 1 . . . . 8 ARG CB . 26848 1 60 . 1 1 20 20 ARG N N 15 119.979 0.050 . 1 . . . . 8 ARG N . 26848 1 61 . 1 1 21 21 ILE H H 1 8.064 0.005 . 1 . . . . 9 ILE HN . 26848 1 62 . 1 1 21 21 ILE C C 13 174.604 0.050 . 1 . . . . 9 ILE C . 26848 1 63 . 1 1 21 21 ILE CA C 13 62.705 0.050 . 1 . . . . 9 ILE CA . 26848 1 64 . 1 1 21 21 ILE CB C 13 34.234 0.050 . 1 . . . . 9 ILE CB . 26848 1 65 . 1 1 21 21 ILE N N 15 122.112 0.050 . 1 . . . . 9 ILE N . 26848 1 66 . 1 1 22 22 LEU H H 1 7.304 0.005 . 1 . . . . 10 LEU HN . 26848 1 67 . 1 1 22 22 LEU C C 13 174.947 0.050 . 1 . . . . 10 LEU C . 26848 1 68 . 1 1 22 22 LEU CA C 13 55.125 0.050 . 1 . . . . 10 LEU CA . 26848 1 69 . 1 1 22 22 LEU CB C 13 36.752 0.050 . 1 . . . . 10 LEU CB . 26848 1 70 . 1 1 22 22 LEU N N 15 118.787 0.050 . 1 . . . . 10 LEU N . 26848 1 71 . 1 1 23 23 ASN H H 1 8.599 0.005 . 1 . . . . 11 ASN HN . 26848 1 72 . 1 1 23 23 ASN C C 13 174.863 0.050 . 1 . . . . 11 ASN C . 26848 1 73 . 1 1 23 23 ASN CA C 13 52.838 0.050 . 1 . . . . 11 ASN CA . 26848 1 74 . 1 1 23 23 ASN CB C 13 34.315 0.050 . 1 . . . . 11 ASN CB . 26848 1 75 . 1 1 23 23 ASN N N 15 116.556 0.050 . 1 . . . . 11 ASN N . 26848 1 76 . 1 1 24 24 HIS H H 1 7.774 0.005 . 1 . . . . 12 HIS HN . 26848 1 77 . 1 1 24 24 HIS C C 13 175.734 0.050 . 1 . . . . 12 HIS C . 26848 1 78 . 1 1 24 24 HIS CA C 13 58.038 0.050 . 1 . . . . 12 HIS CA . 26848 1 79 . 1 1 24 24 HIS CB C 13 27.465 0.050 . 1 . . . . 12 HIS CB . 26848 1 80 . 1 1 24 24 HIS N N 15 120.394 0.050 . 1 . . . . 12 HIS N . 26848 1 81 . 1 1 25 25 VAL H H 1 7.704 0.005 . 1 . . . . 13 VAL HN . 26848 1 82 . 1 1 25 25 VAL C C 13 174.599 0.050 . 1 . . . . 13 VAL C . 26848 1 83 . 1 1 25 25 VAL CA C 13 64.222 0.050 . 1 . . . . 13 VAL CA . 26848 1 84 . 1 1 25 25 VAL CB C 13 28.317 0.050 . 1 . . . . 13 VAL CB . 26848 1 85 . 1 1 25 25 VAL N N 15 121.049 0.050 . 1 . . . . 13 VAL N . 26848 1 86 . 1 1 26 26 LEU H H 1 8.184 0.005 . 1 . . . . 14 LEU HN . 26848 1 87 . 1 1 26 26 LEU C C 13 177.077 0.050 . 1 . . . . 14 LEU C . 26848 1 88 . 1 1 26 26 LEU CA C 13 53.982 0.050 . 1 . . . . 14 LEU CA . 26848 1 89 . 1 1 26 26 LEU CB C 13 37.163 0.050 . 1 . . . . 14 LEU CB . 26848 1 90 . 1 1 26 26 LEU N N 15 116.150 0.050 . 1 . . . . 14 LEU N . 26848 1 91 . 1 1 27 27 GLN H H 1 7.292 0.005 . 1 . . . . 15 GLN HN . 26848 1 92 . 1 1 27 27 GLN C C 13 174.175 0.050 . 1 . . . . 15 GLN C . 26848 1 93 . 1 1 27 27 GLN CA C 13 53.570 0.050 . 1 . . . . 15 GLN CA . 26848 1 94 . 1 1 27 27 GLN CB C 13 26.628 0.050 . 1 . . . . 15 GLN CB . 26848 1 95 . 1 1 27 27 GLN N N 15 114.520 0.050 . 1 . . . . 15 GLN N . 26848 1 96 . 1 1 28 28 HIS H H 1 7.565 0.005 . 1 . . . . 16 HIS HN . 26848 1 97 . 1 1 28 28 HIS C C 13 172.518 0.050 . 1 . . . . 16 HIS C . 26848 1 98 . 1 1 28 28 HIS CA C 13 54.822 0.050 . 1 . . . . 16 HIS CA . 26848 1 99 . 1 1 28 28 HIS CB C 13 28.172 0.050 . 1 . . . . 16 HIS CB . 26848 1 100 . 1 1 28 28 HIS N N 15 114.586 0.050 . 1 . . . . 16 HIS N . 26848 1 101 . 1 1 29 29 ALA H H 1 8.804 0.005 . 1 . . . . 17 ALA HN . 26848 1 102 . 1 1 29 29 ALA C C 13 172.353 0.050 . 1 . . . . 17 ALA C . 26848 1 103 . 1 1 29 29 ALA CA C 13 48.041 0.050 . 1 . . . . 17 ALA CA . 26848 1 104 . 1 1 29 29 ALA CB C 13 17.451 0.050 . 1 . . . . 17 ALA CB . 26848 1 105 . 1 1 29 29 ALA N N 15 123.754 0.050 . 1 . . . . 17 ALA N . 26848 1 106 . 1 1 30 30 GLU H H 1 8.485 0.005 . 1 . . . . 18 GLU HN . 26848 1 107 . 1 1 30 30 GLU C C 13 170.348 0.050 . 1 . . . . 18 GLU C . 26848 1 108 . 1 1 30 30 GLU CA C 13 49.569 0.050 . 1 . . . . 18 GLU CA . 26848 1 109 . 1 1 30 30 GLU CB C 13 27.330 0.050 . 1 . . . . 18 GLU CB . 26848 1 110 . 1 1 30 30 GLU N N 15 122.143 0.050 . 1 . . . . 18 GLU N . 26848 1 111 . 1 1 31 31 PRO C C 13 175.829 0.050 . 1 . . . . 19 PRO C . 26848 1 112 . 1 1 31 31 PRO CA C 13 59.696 0.050 . 1 . . . . 19 PRO CA . 26848 1 113 . 1 1 31 31 PRO CB C 13 27.592 0.050 . 1 . . . . 19 PRO CB . 26848 1 114 . 1 1 32 32 GLY H H 1 8.122 0.005 . 1 . . . . 20 GLY HN . 26848 1 115 . 1 1 32 32 GLY C C 13 169.465 0.050 . 1 . . . . 20 GLY C . 26848 1 116 . 1 1 32 32 GLY CA C 13 42.176 0.050 . 1 . . . . 20 GLY CA . 26848 1 117 . 1 1 32 32 GLY N N 15 110.249 0.050 . 1 . . . . 20 GLY N . 26848 1 118 . 1 1 33 33 ASN H H 1 7.501 0.005 . 1 . . . . 21 ASN HN . 26848 1 119 . 1 1 33 33 ASN C C 13 172.284 0.050 . 1 . . . . 21 ASN C . 26848 1 120 . 1 1 33 33 ASN CA C 13 47.694 0.050 . 1 . . . . 21 ASN CA . 26848 1 121 . 1 1 33 33 ASN CB C 13 35.049 0.050 . 1 . . . . 21 ASN CB . 26848 1 122 . 1 1 33 33 ASN N N 15 118.436 0.050 . 1 . . . . 21 ASN N . 26848 1 123 . 1 1 34 34 ALA H H 1 8.375 0.005 . 1 . . . . 22 ALA HN . 26848 1 124 . 1 1 34 34 ALA C C 13 175.810 0.050 . 1 . . . . 22 ALA C . 26848 1 125 . 1 1 34 34 ALA CA C 13 52.900 0.050 . 1 . . . . 22 ALA CA . 26848 1 126 . 1 1 34 34 ALA CB C 13 15.014 0.050 . 1 . . . . 22 ALA CB . 26848 1 127 . 1 1 34 34 ALA N N 15 127.815 0.050 . 1 . . . . 22 ALA N . 26848 1 128 . 1 1 35 35 GLN H H 1 8.111 0.005 . 1 . . . . 23 GLN HN . 26848 1 129 . 1 1 35 35 GLN C C 13 174.811 0.050 . 1 . . . . 23 GLN C . 26848 1 130 . 1 1 35 35 GLN CA C 13 55.934 0.050 . 1 . . . . 23 GLN CA . 26848 1 131 . 1 1 35 35 GLN CB C 13 24.235 0.050 . 1 . . . . 23 GLN CB . 26848 1 132 . 1 1 35 35 GLN N N 15 116.925 0.050 . 1 . . . . 23 GLN N . 26848 1 133 . 1 1 36 36 SER H H 1 7.446 0.005 . 1 . . . . 24 SER HN . 26848 1 134 . 1 1 36 36 SER C C 13 175.313 0.050 . 1 . . . . 24 SER C . 26848 1 135 . 1 1 36 36 SER CA C 13 57.495 0.050 . 1 . . . . 24 SER CA . 26848 1 136 . 1 1 36 36 SER CB C 13 59.608 0.050 . 1 . . . . 24 SER CB . 26848 1 137 . 1 1 36 36 SER N N 15 114.085 0.050 . 1 . . . . 24 SER N . 26848 1 138 . 1 1 37 37 VAL H H 1 7.579 0.005 . 1 . . . . 25 VAL HN . 26848 1 139 . 1 1 37 37 VAL C C 13 174.012 0.050 . 1 . . . . 25 VAL C . 26848 1 140 . 1 1 37 37 VAL CA C 13 64.213 0.050 . 1 . . . . 25 VAL CA . 26848 1 141 . 1 1 37 37 VAL CB C 13 27.591 0.050 . 1 . . . . 25 VAL CB . 26848 1 142 . 1 1 37 37 VAL N N 15 122.974 0.050 . 1 . . . . 25 VAL N . 26848 1 143 . 1 1 38 38 LEU H H 1 7.754 0.005 . 1 . . . . 26 LEU HN . 26848 1 144 . 1 1 38 38 LEU C C 13 175.753 0.050 . 1 . . . . 26 LEU C . 26848 1 145 . 1 1 38 38 LEU CA C 13 55.117 0.050 . 1 . . . . 26 LEU CA . 26848 1 146 . 1 1 38 38 LEU CB C 13 37.550 0.050 . 1 . . . . 26 LEU CB . 26848 1 147 . 1 1 38 38 LEU N N 15 117.856 0.050 . 1 . . . . 26 LEU N . 26848 1 148 . 1 1 39 39 GLU H H 1 8.057 0.005 . 1 . . . . 27 GLU HN . 26848 1 149 . 1 1 39 39 GLU C C 13 177.274 0.050 . 1 . . . . 27 GLU C . 26848 1 150 . 1 1 39 39 GLU CA C 13 55.762 0.050 . 1 . . . . 27 GLU CA . 26848 1 151 . 1 1 39 39 GLU CB C 13 26.035 0.050 . 1 . . . . 27 GLU CB . 26848 1 152 . 1 1 39 39 GLU N N 15 116.315 0.050 . 1 . . . . 27 GLU N . 26848 1 153 . 1 1 40 40 ALA H H 1 8.159 0.005 . 1 . . . . 28 ALA HN . 26848 1 154 . 1 1 40 40 ALA C C 13 176.680 0.050 . 1 . . . . 28 ALA C . 26848 1 155 . 1 1 40 40 ALA CA C 13 52.096 0.050 . 1 . . . . 28 ALA CA . 26848 1 156 . 1 1 40 40 ALA CB C 13 15.114 0.050 . 1 . . . . 28 ALA CB . 26848 1 157 . 1 1 40 40 ALA N N 15 123.605 0.050 . 1 . . . . 28 ALA N . 26848 1 158 . 1 1 41 41 ILE H H 1 8.109 0.005 . 1 . . . . 29 ILE HN . 26848 1 159 . 1 1 41 41 ILE C C 13 174.743 0.050 . 1 . . . . 29 ILE C . 26848 1 160 . 1 1 41 41 ILE CA C 13 63.697 0.050 . 1 . . . . 29 ILE CA . 26848 1 161 . 1 1 41 41 ILE CB C 13 34.700 0.050 . 1 . . . . 29 ILE CB . 26848 1 162 . 1 1 41 41 ILE N N 15 118.646 0.050 . 1 . . . . 29 ILE N . 26848 1 163 . 1 1 42 42 ASP H H 1 8.742 0.005 . 1 . . . . 30 ASP HN . 26848 1 164 . 1 1 42 42 ASP C C 13 176.148 0.050 . 1 . . . . 30 ASP C . 26848 1 165 . 1 1 42 42 ASP CA C 13 55.154 0.050 . 1 . . . . 30 ASP CA . 26848 1 166 . 1 1 42 42 ASP CB C 13 36.368 0.050 . 1 . . . . 30 ASP CB . 26848 1 167 . 1 1 42 42 ASP N N 15 118.419 0.050 . 1 . . . . 30 ASP N . 26848 1 168 . 1 1 43 43 THR H H 1 8.307 0.005 . 1 . . . . 31 THR HN . 26848 1 169 . 1 1 43 43 THR C C 13 175.955 0.050 . 1 . . . . 31 THR C . 26848 1 170 . 1 1 43 43 THR CA C 13 63.691 0.050 . 1 . . . . 31 THR CA . 26848 1 171 . 1 1 43 43 THR CB C 13 65.412 0.050 . 1 . . . . 31 THR CB . 26848 1 172 . 1 1 43 43 THR N N 15 115.750 0.050 . 1 . . . . 31 THR N . 26848 1 173 . 1 1 44 44 TYR H H 1 7.933 0.005 . 1 . . . . 32 TYR HN . 26848 1 174 . 1 1 44 44 TYR C C 13 176.308 0.050 . 1 . . . . 32 TYR C . 26848 1 175 . 1 1 44 44 TYR CA C 13 61.907 0.050 . 1 . . . . 32 TYR CA . 26848 1 176 . 1 1 44 44 TYR CB C 13 32.232 0.050 . 1 . . . . 32 TYR CB . 26848 1 177 . 1 1 44 44 TYR N N 15 120.785 0.050 . 1 . . . . 32 TYR N . 26848 1 178 . 1 1 45 45 CYS H H 1 8.447 0.005 . 1 . . . . 33 CYS HN . 26848 1 179 . 1 1 45 45 CYS C C 13 175.232 0.050 . 1 . . . . 33 CYS C . 26848 1 180 . 1 1 45 45 CYS CA C 13 55.664 0.050 . 1 . . . . 33 CYS CA . 26848 1 181 . 1 1 45 45 CYS CB C 13 25.067 0.050 . 1 . . . . 33 CYS CB . 26848 1 182 . 1 1 45 45 CYS N N 15 118.648 0.050 . 1 . . . . 33 CYS N . 26848 1 183 . 1 1 46 46 GLU H H 1 7.915 0.005 . 1 . . . . 34 GLU HN . 26848 1 184 . 1 1 46 46 GLU C C 13 175.518 0.050 . 1 . . . . 34 GLU C . 26848 1 185 . 1 1 46 46 GLU CA C 13 55.599 0.050 . 1 . . . . 34 GLU CA . 26848 1 186 . 1 1 46 46 GLU CB C 13 26.166 0.050 . 1 . . . . 34 GLU CB . 26848 1 187 . 1 1 46 46 GLU N N 15 118.455 0.050 . 1 . . . . 34 GLU N . 26848 1 188 . 1 1 47 47 GLN H H 1 7.593 0.005 . 1 . . . . 35 GLN HN . 26848 1 189 . 1 1 47 47 GLN C C 13 174.296 0.050 . 1 . . . . 35 GLN C . 26848 1 190 . 1 1 47 47 GLN CA C 13 54.221 0.050 . 1 . . . . 35 GLN CA . 26848 1 191 . 1 1 47 47 GLN CB C 13 26.538 0.050 . 1 . . . . 35 GLN CB . 26848 1 192 . 1 1 47 47 GLN N N 15 113.321 0.050 . 1 . . . . 35 GLN N . 26848 1 193 . 1 1 48 48 LYS H H 1 8.097 0.005 . 1 . . . . 36 LYS HN . 26848 1 194 . 1 1 48 48 LYS C C 13 173.391 0.050 . 1 . . . . 36 LYS C . 26848 1 195 . 1 1 48 48 LYS CA C 13 53.817 0.050 . 1 . . . . 36 LYS CA . 26848 1 196 . 1 1 48 48 LYS CB C 13 28.645 0.050 . 1 . . . . 36 LYS CB . 26848 1 197 . 1 1 48 48 LYS N N 15 117.997 0.050 . 1 . . . . 36 LYS N . 26848 1 198 . 1 1 49 49 GLU H H 1 6.443 0.005 . 1 . . . . 37 GLU HN . 26848 1 199 . 1 1 49 49 GLU C C 13 169.000 0.050 . 1 . . . . 37 GLU C . 26848 1 200 . 1 1 49 49 GLU CA C 13 52.287 0.050 . 1 . . . . 37 GLU CA . 26848 1 201 . 1 1 49 49 GLU CB C 13 29.846 0.050 . 1 . . . . 37 GLU CB . 26848 1 202 . 1 1 49 49 GLU N N 15 116.181 0.050 . 1 . . . . 37 GLU N . 26848 1 203 . 1 1 50 50 TRP H H 1 8.159 0.005 . 1 . . . . 38 TRP HN . 26848 1 204 . 1 1 50 50 TRP C C 13 172.670 0.050 . 1 . . . . 38 TRP C . 26848 1 205 . 1 1 50 50 TRP CA C 13 58.412 0.050 . 1 . . . . 38 TRP CA . 26848 1 206 . 1 1 50 50 TRP CB C 13 26.017 0.050 . 1 . . . . 38 TRP CB . 26848 1 207 . 1 1 50 50 TRP N N 15 123.591 0.050 . 1 . . . . 38 TRP N . 26848 1 208 . 1 1 51 51 ALA H H 1 5.695 0.005 . 1 . . . . 39 ALA HN . 26848 1 209 . 1 1 51 51 ALA C C 13 173.279 0.050 . 1 . . . . 39 ALA C . 26848 1 210 . 1 1 51 51 ALA CA C 13 47.711 0.050 . 1 . . . . 39 ALA CA . 26848 1 211 . 1 1 51 51 ALA CB C 13 20.335 0.050 . 1 . . . . 39 ALA CB . 26848 1 212 . 1 1 51 51 ALA N N 15 124.785 0.050 . 1 . . . . 39 ALA N . 26848 1 213 . 1 1 52 52 MET H H 1 6.934 0.005 . 1 . . . . 40 MET HN . 26848 1 214 . 1 1 52 52 MET C C 13 174.733 0.050 . 1 . . . . 40 MET C . 26848 1 215 . 1 1 52 52 MET CA C 13 52.100 0.050 . 1 . . . . 40 MET CA . 26848 1 216 . 1 1 52 52 MET CB C 13 26.441 0.050 . 1 . . . . 40 MET CB . 26848 1 217 . 1 1 52 52 MET N N 15 114.902 0.050 . 1 . . . . 40 MET N . 26848 1 218 . 1 1 53 53 ASN H H 1 7.152 0.005 . 1 . . . . 41 ASN HN . 26848 1 219 . 1 1 53 53 ASN C C 13 172.566 0.050 . 1 . . . . 41 ASN C . 26848 1 220 . 1 1 53 53 ASN CA C 13 49.172 0.050 . 1 . . . . 41 ASN CA . 26848 1 221 . 1 1 53 53 ASN CB C 13 35.532 0.050 . 1 . . . . 41 ASN CB . 26848 1 222 . 1 1 53 53 ASN N N 15 121.514 0.050 . 1 . . . . 41 ASN N . 26848 1 223 . 1 1 54 54 VAL H H 1 9.720 0.005 . 1 . . . . 42 VAL HN . 26848 1 224 . 1 1 54 54 VAL C C 13 173.342 0.050 . 1 . . . . 42 VAL C . 26848 1 225 . 1 1 54 54 VAL CA C 13 62.349 0.050 . 1 . . . . 42 VAL CA . 26848 1 226 . 1 1 54 54 VAL CB C 13 27.497 0.050 . 1 . . . . 42 VAL CB . 26848 1 227 . 1 1 54 54 VAL N N 15 120.152 0.050 . 1 . . . . 42 VAL N . 26848 1 228 . 1 1 56 56 ASP C C 13 175.531 0.050 . 1 . . . . 44 ASP C . 26848 1 229 . 1 1 57 57 LYS H H 1 7.966 0.005 . 1 . . . . 45 LYS HN . 26848 1 230 . 1 1 57 57 LYS C C 13 172.245 0.050 . 1 . . . . 45 LYS C . 26848 1 231 . 1 1 57 57 LYS CA C 13 54.893 0.050 . 1 . . . . 45 LYS CA . 26848 1 232 . 1 1 57 57 LYS CB C 13 26.015 0.050 . 1 . . . . 45 LYS CB . 26848 1 233 . 1 1 57 57 LYS N N 15 115.349 0.050 . 1 . . . . 45 LYS N . 26848 1 234 . 1 1 58 58 LYS H H 1 8.683 0.005 . 1 . . . . 46 LYS HN . 26848 1 235 . 1 1 58 58 LYS C C 13 169.607 0.050 . 1 . . . . 46 LYS C . 26848 1 236 . 1 1 58 58 LYS CA C 13 52.473 0.050 . 1 . . . . 46 LYS CA . 26848 1 237 . 1 1 58 58 LYS CB C 13 24.364 0.050 . 1 . . . . 46 LYS CB . 26848 1 238 . 1 1 58 58 LYS N N 15 117.225 0.050 . 1 . . . . 46 LYS N . 26848 1 239 . 1 1 59 59 GLY C C 13 172.136 0.050 . 1 . . . . 47 GLY C . 26848 1 240 . 1 1 59 59 GLY CA C 13 43.871 0.050 . 1 . . . . 47 GLY CA . 26848 1 241 . 1 1 60 60 LYS H H 1 7.276 0.005 . 1 . . . . 48 LYS HN . 26848 1 242 . 1 1 60 60 LYS C C 13 177.004 0.050 . 1 . . . . 48 LYS C . 26848 1 243 . 1 1 60 60 LYS CA C 13 56.312 0.050 . 1 . . . . 48 LYS CA . 26848 1 244 . 1 1 60 60 LYS CB C 13 29.049 0.050 . 1 . . . . 48 LYS CB . 26848 1 245 . 1 1 60 60 LYS N N 15 120.643 0.050 . 1 . . . . 48 LYS N . 26848 1 246 . 1 1 61 61 ILE H H 1 7.001 0.005 . 1 . . . . 49 ILE HN . 26848 1 247 . 1 1 61 61 ILE C C 13 174.322 0.050 . 1 . . . . 49 ILE C . 26848 1 248 . 1 1 61 61 ILE CA C 13 61.227 0.050 . 1 . . . . 49 ILE CA . 26848 1 249 . 1 1 61 61 ILE CB C 13 33.067 0.050 . 1 . . . . 49 ILE CB . 26848 1 250 . 1 1 61 61 ILE N N 15 122.254 0.050 . 1 . . . . 49 ILE N . 26848 1 251 . 1 1 62 62 VAL H H 1 7.380 0.005 . 1 . . . . 50 VAL HN . 26848 1 252 . 1 1 62 62 VAL C C 13 174.891 0.050 . 1 . . . . 50 VAL C . 26848 1 253 . 1 1 62 62 VAL CA C 13 64.109 0.050 . 1 . . . . 50 VAL CA . 26848 1 254 . 1 1 62 62 VAL CB C 13 27.331 0.050 . 1 . . . . 50 VAL CB . 26848 1 255 . 1 1 62 62 VAL N N 15 120.119 0.050 . 1 . . . . 50 VAL N . 26848 1 256 . 1 1 63 63 ASP H H 1 8.377 0.005 . 1 . . . . 51 ASP HN . 26848 1 257 . 1 1 63 63 ASP C C 13 174.849 0.050 . 1 . . . . 51 ASP C . 26848 1 258 . 1 1 63 63 ASP CA C 13 53.397 0.050 . 1 . . . . 51 ASP CA . 26848 1 259 . 1 1 63 63 ASP CB C 13 36.666 0.050 . 1 . . . . 51 ASP CB . 26848 1 260 . 1 1 63 63 ASP N N 15 117.009 0.050 . 1 . . . . 51 ASP N . 26848 1 261 . 1 1 64 64 ALA H H 1 7.169 0.005 . 1 . . . . 52 ALA HN . 26848 1 262 . 1 1 64 64 ALA C C 13 178.188 0.050 . 1 . . . . 52 ALA C . 26848 1 263 . 1 1 64 64 ALA CA C 13 51.737 0.050 . 1 . . . . 52 ALA CA . 26848 1 264 . 1 1 64 64 ALA CB C 13 14.393 0.050 . 1 . . . . 52 ALA CB . 26848 1 265 . 1 1 64 64 ALA N N 15 121.419 0.050 . 1 . . . . 52 ALA N . 26848 1 266 . 1 1 65 65 VAL C C 13 173.112 0.050 . 1 . . . . 53 VAL C . 26848 1 267 . 1 1 65 65 VAL CA C 13 63.884 0.050 . 1 . . . . 53 VAL CA . 26848 1 268 . 1 1 66 66 ILE H H 1 7.707 0.005 . 1 . . . . 54 ILE HN . 26848 1 269 . 1 1 66 66 ILE C C 13 175.553 0.050 . 1 . . . . 54 ILE C . 26848 1 270 . 1 1 66 66 ILE CA C 13 59.858 0.050 . 1 . . . . 54 ILE CA . 26848 1 271 . 1 1 66 66 ILE CB C 13 34.569 0.050 . 1 . . . . 54 ILE CB . 26848 1 272 . 1 1 66 66 ILE N N 15 123.135 0.050 . 1 . . . . 54 ILE N . 26848 1 273 . 1 1 67 67 GLN H H 1 8.320 0.005 . 1 . . . . 55 GLN HN . 26848 1 274 . 1 1 67 67 GLN C C 13 172.404 0.050 . 1 . . . . 55 GLN C . 26848 1 275 . 1 1 67 67 GLN CA C 13 57.188 0.050 . 1 . . . . 55 GLN CA . 26848 1 276 . 1 1 67 67 GLN CB C 13 23.640 0.050 . 1 . . . . 55 GLN CB . 26848 1 277 . 1 1 67 67 GLN N N 15 118.231 0.050 . 1 . . . . 55 GLN N . 26848 1 278 . 1 1 68 68 GLU H H 1 7.583 0.005 . 1 . . . . 56 GLU HN . 26848 1 279 . 1 1 68 68 GLU C C 13 175.722 0.050 . 1 . . . . 56 GLU C . 26848 1 280 . 1 1 68 68 GLU CA C 13 55.602 0.050 . 1 . . . . 56 GLU CA . 26848 1 281 . 1 1 68 68 GLU CB C 13 26.672 0.050 . 1 . . . . 56 GLU CB . 26848 1 282 . 1 1 68 68 GLU N N 15 117.703 0.050 . 1 . . . . 56 GLU N . 26848 1 283 . 1 1 69 69 HIS H H 1 8.476 0.005 . 1 . . . . 57 HIS HN . 26848 1 284 . 1 1 69 69 HIS C C 13 175.253 0.050 . 1 . . . . 57 HIS C . 26848 1 285 . 1 1 69 69 HIS CA C 13 56.591 0.050 . 1 . . . . 57 HIS CA . 26848 1 286 . 1 1 69 69 HIS CB C 13 30.610 0.050 . 1 . . . . 57 HIS CB . 26848 1 287 . 1 1 69 69 HIS N N 15 115.379 0.050 . 1 . . . . 57 HIS N . 26848 1 288 . 1 1 71 71 PRO C C 13 172.873 0.050 . 1 . . . . 59 PRO C . 26848 1 289 . 1 1 71 71 PRO CA C 13 59.861 0.050 . 1 . . . . 59 PRO CA . 26848 1 290 . 1 1 71 71 PRO CB C 13 30.114 0.050 . 1 . . . . 59 PRO CB . 26848 1 291 . 1 1 72 72 SER H H 1 8.722 0.005 . 1 . . . . 60 SER HN . 26848 1 292 . 1 1 72 72 SER C C 13 171.677 0.050 . 1 . . . . 60 SER C . 26848 1 293 . 1 1 72 72 SER CA C 13 56.895 0.050 . 1 . . . . 60 SER CA . 26848 1 294 . 1 1 72 72 SER CB C 13 61.091 0.050 . 1 . . . . 60 SER CB . 26848 1 295 . 1 1 72 72 SER N N 15 116.439 0.050 . 1 . . . . 60 SER N . 26848 1 296 . 1 1 73 73 VAL H H 1 8.665 0.005 . 1 . . . . 61 VAL HN . 26848 1 297 . 1 1 73 73 VAL C C 13 171.538 0.050 . 1 . . . . 61 VAL C . 26848 1 298 . 1 1 73 73 VAL CA C 13 59.703 0.050 . 1 . . . . 61 VAL CA . 26848 1 299 . 1 1 73 73 VAL CB C 13 29.611 0.050 . 1 . . . . 61 VAL CB . 26848 1 300 . 1 1 73 73 VAL N N 15 123.171 0.050 . 1 . . . . 61 VAL N . 26848 1 301 . 1 1 74 74 LEU H H 1 8.855 0.005 . 1 . . . . 62 LEU HN . 26848 1 302 . 1 1 74 74 LEU C C 13 170.748 0.050 . 1 . . . . 62 LEU C . 26848 1 303 . 1 1 74 74 LEU CA C 13 50.876 0.050 . 1 . . . . 62 LEU CA . 26848 1 304 . 1 1 74 74 LEU CB C 13 42.947 0.050 . 1 . . . . 62 LEU CB . 26848 1 305 . 1 1 74 74 LEU N N 15 132.113 0.050 . 1 . . . . 62 LEU N . 26848 1 306 . 1 1 75 75 LEU H H 1 8.544 0.005 . 1 . . . . 63 LEU HN . 26848 1 307 . 1 1 75 75 LEU C C 13 170.639 0.050 . 1 . . . . 63 LEU C . 26848 1 308 . 1 1 75 75 LEU CA C 13 49.202 0.050 . 1 . . . . 63 LEU CA . 26848 1 309 . 1 1 75 75 LEU CB C 13 43.444 0.050 . 1 . . . . 63 LEU CB . 26848 1 310 . 1 1 75 75 LEU N N 15 124.981 0.050 . 1 . . . . 63 LEU N . 26848 1 311 . 1 1 76 76 GLU H H 1 9.759 0.005 . 1 . . . . 64 GLU HN . 26848 1 312 . 1 1 76 76 GLU C C 13 170.519 0.050 . 1 . . . . 64 GLU C . 26848 1 313 . 1 1 76 76 GLU CA C 13 51.195 0.050 . 1 . . . . 64 GLU CA . 26848 1 314 . 1 1 76 76 GLU CB C 13 29.641 0.050 . 1 . . . . 64 GLU CB . 26848 1 315 . 1 1 76 76 GLU N N 15 128.832 0.050 . 1 . . . . 64 GLU N . 26848 1 316 . 1 1 77 77 LEU H H 1 8.212 0.005 . 1 . . . . 65 LEU HN . 26848 1 317 . 1 1 77 77 LEU C C 13 169.776 0.050 . 1 . . . . 65 LEU C . 26848 1 318 . 1 1 77 77 LEU CA C 13 49.304 0.050 . 1 . . . . 65 LEU CA . 26848 1 319 . 1 1 77 77 LEU CB C 13 34.465 0.050 . 1 . . . . 65 LEU CB . 26848 1 320 . 1 1 77 77 LEU N N 15 125.139 0.050 . 1 . . . . 65 LEU N . 26848 1 321 . 1 1 78 78 GLY H H 1 7.848 0.005 . 1 . . . . 66 GLY HN . 26848 1 322 . 1 1 78 78 GLY C C 13 168.696 0.050 . 1 . . . . 66 GLY C . 26848 1 323 . 1 1 78 78 GLY CA C 13 43.261 0.050 . 1 . . . . 66 GLY CA . 26848 1 324 . 1 1 78 78 GLY N N 15 109.121 0.050 . 1 . . . . 66 GLY N . 26848 1 325 . 1 1 79 79 ALA H H 1 7.384 0.005 . 1 . . . . 67 ALA HN . 26848 1 326 . 1 1 79 79 ALA C C 13 178.623 0.050 . 1 . . . . 67 ALA C . 26848 1 327 . 1 1 79 79 ALA CA C 13 51.630 0.050 . 1 . . . . 67 ALA CA . 26848 1 328 . 1 1 79 79 ALA CB C 13 17.557 0.050 . 1 . . . . 67 ALA CB . 26848 1 329 . 1 1 79 79 ALA N N 15 132.055 0.050 . 1 . . . . 67 ALA N . 26848 1 330 . 1 1 80 80 TYR H H 1 9.452 0.005 . 1 . . . . 68 TYR HN . 26848 1 331 . 1 1 80 80 TYR C C 13 168.606 0.050 . 1 . . . . 68 TYR C . 26848 1 332 . 1 1 80 80 TYR CA C 13 56.780 0.050 . 1 . . . . 68 TYR CA . 26848 1 333 . 1 1 80 80 TYR CB C 13 32.986 0.050 . 1 . . . . 68 TYR CB . 26848 1 334 . 1 1 80 80 TYR N N 15 119.119 0.050 . 1 . . . . 68 TYR N . 26848 1 335 . 1 1 81 81 CYS H H 1 8.483 0.005 . 1 . . . . 69 CYS HN . 26848 1 336 . 1 1 81 81 CYS C C 13 170.512 0.050 . 1 . . . . 69 CYS C . 26848 1 337 . 1 1 81 81 CYS CA C 13 56.725 0.050 . 1 . . . . 69 CYS CA . 26848 1 338 . 1 1 81 81 CYS CB C 13 24.748 0.050 . 1 . . . . 69 CYS CB . 26848 1 339 . 1 1 81 81 CYS N N 15 121.226 0.050 . 1 . . . . 69 CYS N . 26848 1 340 . 1 1 82 82 GLY H H 1 7.646 0.005 . 1 . . . . 70 GLY HN . 26848 1 341 . 1 1 82 82 GLY C C 13 171.813 0.050 . 1 . . . . 70 GLY C . 26848 1 342 . 1 1 82 82 GLY CA C 13 42.264 0.050 . 1 . . . . 70 GLY CA . 26848 1 343 . 1 1 82 82 GLY N N 15 104.034 0.050 . 1 . . . . 70 GLY N . 26848 1 344 . 1 1 83 83 TYR H H 1 8.486 0.005 . 1 . . . . 71 TYR HN . 26848 1 345 . 1 1 83 83 TYR C C 13 173.851 0.050 . 1 . . . . 71 TYR C . 26848 1 346 . 1 1 83 83 TYR CA C 13 60.186 0.050 . 1 . . . . 71 TYR CA . 26848 1 347 . 1 1 83 83 TYR CB C 13 33.122 0.050 . 1 . . . . 71 TYR CB . 26848 1 348 . 1 1 83 83 TYR N N 15 120.912 0.050 . 1 . . . . 71 TYR N . 26848 1 349 . 1 1 84 84 SER H H 1 8.347 0.005 . 1 . . . . 72 SER HN . 26848 1 350 . 1 1 84 84 SER C C 13 174.029 0.050 . 1 . . . . 72 SER C . 26848 1 351 . 1 1 84 84 SER CA C 13 58.684 0.050 . 1 . . . . 72 SER CA . 26848 1 352 . 1 1 84 84 SER CB C 13 57.071 0.050 . 1 . . . . 72 SER CB . 26848 1 353 . 1 1 84 84 SER N N 15 114.224 0.050 . 1 . . . . 72 SER N . 26848 1 354 . 1 1 85 85 ALA H H 1 9.048 0.005 . 1 . . . . 73 ALA HN . 26848 1 355 . 1 1 85 85 ALA C C 13 177.087 0.050 . 1 . . . . 73 ALA C . 26848 1 356 . 1 1 85 85 ALA CA C 13 52.264 0.050 . 1 . . . . 73 ALA CA . 26848 1 357 . 1 1 85 85 ALA CB C 13 13.165 0.050 . 1 . . . . 73 ALA CB . 26848 1 358 . 1 1 85 85 ALA N N 15 129.013 0.050 . 1 . . . . 73 ALA N . 26848 1 359 . 1 1 86 86 VAL H H 1 8.167 0.005 . 1 . . . . 74 VAL HN . 26848 1 360 . 1 1 86 86 VAL C C 13 174.400 0.050 . 1 . . . . 74 VAL C . 26848 1 361 . 1 1 86 86 VAL CA C 13 63.672 0.050 . 1 . . . . 74 VAL CA . 26848 1 362 . 1 1 86 86 VAL CB C 13 27.485 0.050 . 1 . . . . 74 VAL CB . 26848 1 363 . 1 1 86 86 VAL N N 15 117.547 0.050 . 1 . . . . 74 VAL N . 26848 1 364 . 1 1 87 87 ARG H H 1 7.950 0.005 . 1 . . . . 75 ARG HN . 26848 1 365 . 1 1 87 87 ARG C C 13 172.734 0.050 . 1 . . . . 75 ARG C . 26848 1 366 . 1 1 87 87 ARG CA C 13 52.410 0.050 . 1 . . . . 75 ARG CA . 26848 1 367 . 1 1 87 87 ARG CB C 13 27.247 0.050 . 1 . . . . 75 ARG CB . 26848 1 368 . 1 1 87 87 ARG N N 15 120.374 0.050 . 1 . . . . 75 ARG N . 26848 1 369 . 1 1 88 88 MET C C 13 175.219 0.050 . 1 . . . . 76 MET C . 26848 1 370 . 1 1 89 89 ALA H H 1 8.454 0.005 . 1 . . . . 77 ALA HN . 26848 1 371 . 1 1 89 89 ALA C C 13 177.914 0.050 . 1 . . . . 77 ALA C . 26848 1 372 . 1 1 89 89 ALA CA C 13 51.778 0.050 . 1 . . . . 77 ALA CA . 26848 1 373 . 1 1 89 89 ALA CB C 13 14.394 0.050 . 1 . . . . 77 ALA CB . 26848 1 374 . 1 1 89 89 ALA N N 15 118.116 0.050 . 1 . . . . 77 ALA N . 26848 1 375 . 1 1 90 90 ARG H H 1 7.476 0.005 . 1 . . . . 78 ARG HN . 26848 1 376 . 1 1 90 90 ARG C C 13 172.995 0.050 . 1 . . . . 78 ARG C . 26848 1 377 . 1 1 90 90 ARG CA C 13 53.924 0.050 . 1 . . . . 78 ARG CA . 26848 1 378 . 1 1 90 90 ARG CB C 13 24.067 0.050 . 1 . . . . 78 ARG CB . 26848 1 379 . 1 1 90 90 ARG N N 15 114.714 0.050 . 1 . . . . 78 ARG N . 26848 1 380 . 1 1 91 91 LEU H H 1 7.050 0.005 . 1 . . . . 79 LEU HN . 26848 1 381 . 1 1 91 91 LEU C C 13 174.632 0.050 . 1 . . . . 79 LEU C . 26848 1 382 . 1 1 91 91 LEU CA C 13 50.995 0.050 . 1 . . . . 79 LEU CA . 26848 1 383 . 1 1 91 91 LEU CB C 13 40.065 0.050 . 1 . . . . 79 LEU CB . 26848 1 384 . 1 1 91 91 LEU N N 15 119.278 0.050 . 1 . . . . 79 LEU N . 26848 1 385 . 1 1 92 92 LEU H H 1 6.905 0.005 . 1 . . . . 80 LEU HN . 26848 1 386 . 1 1 92 92 LEU C C 13 174.274 0.050 . 1 . . . . 80 LEU C . 26848 1 387 . 1 1 92 92 LEU CA C 13 51.188 0.050 . 1 . . . . 80 LEU CA . 26848 1 388 . 1 1 92 92 LEU CB C 13 38.005 0.050 . 1 . . . . 80 LEU CB . 26848 1 389 . 1 1 92 92 LEU N N 15 118.729 0.050 . 1 . . . . 80 LEU N . 26848 1 390 . 1 1 93 93 SER H H 1 8.214 0.005 . 1 . . . . 81 SER HN . 26848 1 391 . 1 1 93 93 SER C C 13 174.269 0.050 . 1 . . . . 81 SER C . 26848 1 392 . 1 1 93 93 SER CA C 13 54.486 0.050 . 1 . . . . 81 SER CA . 26848 1 393 . 1 1 93 93 SER CB C 13 59.037 0.050 . 1 . . . . 81 SER CB . 26848 1 394 . 1 1 93 93 SER N N 15 118.956 0.050 . 1 . . . . 81 SER N . 26848 1 395 . 1 1 95 95 GLY C C 13 171.496 0.050 . 1 . . . . 83 GLY C . 26848 1 396 . 1 1 95 95 GLY CA C 13 41.828 0.050 . 1 . . . . 83 GLY CA . 26848 1 397 . 1 1 96 96 ALA H H 1 7.677 0.005 . 1 . . . . 84 ALA HN . 26848 1 398 . 1 1 96 96 ALA C C 13 173.570 0.050 . 1 . . . . 84 ALA C . 26848 1 399 . 1 1 96 96 ALA CA C 13 48.922 0.050 . 1 . . . . 84 ALA CA . 26848 1 400 . 1 1 96 96 ALA CB C 13 19.113 0.050 . 1 . . . . 84 ALA CB . 26848 1 401 . 1 1 96 96 ALA N N 15 124.260 0.050 . 1 . . . . 84 ALA N . 26848 1 402 . 1 1 97 97 ARG H H 1 8.563 0.005 . 1 . . . . 85 ARG HN . 26848 1 403 . 1 1 97 97 ARG C C 13 169.743 0.050 . 1 . . . . 85 ARG C . 26848 1 404 . 1 1 97 97 ARG CA C 13 52.269 0.050 . 1 . . . . 85 ARG CA . 26848 1 405 . 1 1 97 97 ARG CB C 13 30.921 0.050 . 1 . . . . 85 ARG CB . 26848 1 406 . 1 1 97 97 ARG N N 15 117.227 0.050 . 1 . . . . 85 ARG N . 26848 1 407 . 1 1 98 98 LEU H H 1 8.549 0.005 . 1 . . . . 86 LEU HN . 26848 1 408 . 1 1 98 98 LEU C C 13 172.237 0.050 . 1 . . . . 86 LEU C . 26848 1 409 . 1 1 98 98 LEU CA C 13 50.272 0.050 . 1 . . . . 86 LEU CA . 26848 1 410 . 1 1 98 98 LEU CB C 13 40.575 0.050 . 1 . . . . 86 LEU CB . 26848 1 411 . 1 1 98 98 LEU N N 15 125.165 0.050 . 1 . . . . 86 LEU N . 26848 1 412 . 1 1 99 99 ILE H H 1 9.025 0.005 . 1 . . . . 87 ILE HN . 26848 1 413 . 1 1 99 99 ILE C C 13 171.019 0.050 . 1 . . . . 87 ILE C . 26848 1 414 . 1 1 99 99 ILE CA C 13 56.812 0.050 . 1 . . . . 87 ILE CA . 26848 1 415 . 1 1 99 99 ILE CB C 13 36.036 0.050 . 1 . . . . 87 ILE CB . 26848 1 416 . 1 1 99 99 ILE N N 15 129.620 0.050 . 1 . . . . 87 ILE N . 26848 1 417 . 1 1 100 100 THR H H 1 8.837 0.005 . 1 . . . . 88 THR HN . 26848 1 418 . 1 1 100 100 THR C C 13 168.781 0.050 . 1 . . . . 88 THR C . 26848 1 419 . 1 1 100 100 THR CA C 13 54.891 0.050 . 1 . . . . 88 THR CA . 26848 1 420 . 1 1 100 100 THR CB C 13 65.168 0.050 . 1 . . . . 88 THR CB . 26848 1 421 . 1 1 100 100 THR N N 15 124.217 0.050 . 1 . . . . 88 THR N . 26848 1 422 . 1 1 101 101 ILE H H 1 7.963 0.005 . 1 . . . . 89 ILE HN . 26848 1 423 . 1 1 101 101 ILE C C 13 172.451 0.050 . 1 . . . . 89 ILE C . 26848 1 424 . 1 1 101 101 ILE CA C 13 56.623 0.050 . 1 . . . . 89 ILE CA . 26848 1 425 . 1 1 101 101 ILE CB C 13 36.080 0.050 . 1 . . . . 89 ILE CB . 26848 1 426 . 1 1 101 101 ILE N N 15 126.952 0.050 . 1 . . . . 89 ILE N . 26848 1 427 . 1 1 102 102 GLU H H 1 8.434 0.005 . 1 . . . . 90 GLU HN . 26848 1 428 . 1 1 102 102 GLU C C 13 170.849 0.050 . 1 . . . . 90 GLU C . 26848 1 429 . 1 1 102 102 GLU CA C 13 50.612 0.050 . 1 . . . . 90 GLU CA . 26848 1 430 . 1 1 102 102 GLU CB C 13 29.750 0.050 . 1 . . . . 90 GLU CB . 26848 1 431 . 1 1 102 102 GLU N N 15 127.608 0.050 . 1 . . . . 90 GLU N . 26848 1 432 . 1 1 103 103 ILE H H 1 6.487 0.005 . 1 . . . . 91 ILE HN . 26848 1 433 . 1 1 103 103 ILE C C 13 170.952 0.050 . 1 . . . . 91 ILE C . 26848 1 434 . 1 1 103 103 ILE CA C 13 59.595 0.050 . 1 . . . . 91 ILE CA . 26848 1 435 . 1 1 103 103 ILE CB C 13 36.334 0.050 . 1 . . . . 91 ILE CB . 26848 1 436 . 1 1 103 103 ILE N N 15 129.488 0.050 . 1 . . . . 91 ILE N . 26848 1 437 . 1 1 104 104 ASN H H 1 9.469 0.005 . 1 . . . . 92 ASN HN . 26848 1 438 . 1 1 104 104 ASN C C 13 172.038 0.050 . 1 . . . . 92 ASN C . 26848 1 439 . 1 1 104 104 ASN CA C 13 47.475 0.050 . 1 . . . . 92 ASN CA . 26848 1 440 . 1 1 104 104 ASN CB C 13 36.474 0.050 . 1 . . . . 92 ASN CB . 26848 1 441 . 1 1 104 104 ASN N N 15 124.279 0.050 . 1 . . . . 92 ASN N . 26848 1 442 . 1 1 105 105 PRO C C 13 176.048 0.050 . 1 . . . . 93 PRO C . 26848 1 443 . 1 1 105 105 PRO CA C 13 61.672 0.050 . 1 . . . . 93 PRO CA . 26848 1 444 . 1 1 105 105 PRO CB C 13 28.992 0.050 . 1 . . . . 93 PRO CB . 26848 1 445 . 1 1 106 106 ASP H H 1 7.846 0.005 . 1 . . . . 94 ASP HN . 26848 1 446 . 1 1 106 106 ASP C C 13 176.778 0.050 . 1 . . . . 94 ASP C . 26848 1 447 . 1 1 106 106 ASP CA C 13 54.385 0.050 . 1 . . . . 94 ASP CA . 26848 1 448 . 1 1 106 106 ASP CB C 13 36.507 0.050 . 1 . . . . 94 ASP CB . 26848 1 449 . 1 1 106 106 ASP N N 15 119.920 0.050 . 1 . . . . 94 ASP N . 26848 1 450 . 1 1 107 107 CYS H H 1 7.458 0.005 . 1 . . . . 95 CYS HN . 26848 1 451 . 1 1 107 107 CYS C C 13 173.784 0.050 . 1 . . . . 95 CYS C . 26848 1 452 . 1 1 107 107 CYS CA C 13 59.796 0.050 . 1 . . . . 95 CYS CA . 26848 1 453 . 1 1 107 107 CYS CB C 13 22.639 0.050 . 1 . . . . 95 CYS CB . 26848 1 454 . 1 1 107 107 CYS N N 15 118.748 0.050 . 1 . . . . 95 CYS N . 26848 1 455 . 1 1 108 108 ALA H H 1 8.478 0.005 . 1 . . . . 96 ALA HN . 26848 1 456 . 1 1 108 108 ALA C C 13 175.101 0.050 . 1 . . . . 96 ALA C . 26848 1 457 . 1 1 108 108 ALA CA C 13 52.219 0.050 . 1 . . . . 96 ALA CA . 26848 1 458 . 1 1 108 108 ALA CB C 13 15.699 0.050 . 1 . . . . 96 ALA CB . 26848 1 459 . 1 1 108 108 ALA N N 15 122.947 0.050 . 1 . . . . 96 ALA N . 26848 1 460 . 1 1 109 109 ALA H H 1 7.452 0.005 . 1 . . . . 97 ALA HN . 26848 1 461 . 1 1 109 109 ALA C C 13 178.153 0.050 . 1 . . . . 97 ALA C . 26848 1 462 . 1 1 109 109 ALA CA C 13 51.889 0.050 . 1 . . . . 97 ALA CA . 26848 1 463 . 1 1 109 109 ALA CB C 13 14.299 0.050 . 1 . . . . 97 ALA CB . 26848 1 464 . 1 1 109 109 ALA N N 15 118.640 0.050 . 1 . . . . 97 ALA N . 26848 1 465 . 1 1 110 110 ILE H H 1 7.030 0.005 . 1 . . . . 98 ILE HN . 26848 1 466 . 1 1 110 110 ILE C C 13 174.632 0.050 . 1 . . . . 98 ILE C . 26848 1 467 . 1 1 110 110 ILE CA C 13 60.978 0.050 . 1 . . . . 98 ILE CA . 26848 1 468 . 1 1 110 110 ILE CB C 13 33.076 0.050 . 1 . . . . 98 ILE CB . 26848 1 469 . 1 1 110 110 ILE N N 15 119.822 0.050 . 1 . . . . 98 ILE N . 26848 1 470 . 1 1 111 111 THR H H 1 8.503 0.005 . 1 . . . . 99 THR HN . 26848 1 471 . 1 1 111 111 THR C C 13 173.515 0.050 . 1 . . . . 99 THR C . 26848 1 472 . 1 1 111 111 THR CA C 13 64.570 0.050 . 1 . . . . 99 THR CA . 26848 1 473 . 1 1 111 111 THR CB C 13 63.689 0.050 . 1 . . . . 99 THR CB . 26848 1 474 . 1 1 111 111 THR N N 15 118.040 0.050 . 1 . . . . 99 THR N . 26848 1 475 . 1 1 112 112 GLN H H 1 8.059 0.005 . 1 . . . . 100 GLN HN . 26848 1 476 . 1 1 112 112 GLN C C 13 175.143 0.050 . 1 . . . . 100 GLN C . 26848 1 477 . 1 1 112 112 GLN CA C 13 55.624 0.050 . 1 . . . . 100 GLN CA . 26848 1 478 . 1 1 112 112 GLN CB C 13 25.186 0.050 . 1 . . . . 100 GLN CB . 26848 1 479 . 1 1 112 112 GLN N N 15 118.827 0.050 . 1 . . . . 100 GLN N . 26848 1 480 . 1 1 113 113 ARG H H 1 7.086 0.005 . 1 . . . . 101 ARG HN . 26848 1 481 . 1 1 113 113 ARG C C 13 176.043 0.050 . 1 . . . . 101 ARG C . 26848 1 482 . 1 1 113 113 ARG CA C 13 55.242 0.050 . 1 . . . . 101 ARG CA . 26848 1 483 . 1 1 113 113 ARG CB C 13 26.341 0.050 . 1 . . . . 101 ARG CB . 26848 1 484 . 1 1 113 113 ARG N N 15 117.459 0.050 . 1 . . . . 101 ARG N . 26848 1 485 . 1 1 114 114 MET H H 1 8.756 0.005 . 1 . . . . 102 MET HN . 26848 1 486 . 1 1 114 114 MET C C 13 176.152 0.050 . 1 . . . . 102 MET C . 26848 1 487 . 1 1 114 114 MET CA C 13 55.012 0.050 . 1 . . . . 102 MET CA . 26848 1 488 . 1 1 114 114 MET CB C 13 30.286 0.050 . 1 . . . . 102 MET CB . 26848 1 489 . 1 1 114 114 MET N N 15 123.846 0.050 . 1 . . . . 102 MET N . 26848 1 490 . 1 1 115 115 VAL H H 1 8.492 0.005 . 1 . . . . 103 VAL HN . 26848 1 491 . 1 1 115 115 VAL C C 13 175.108 0.050 . 1 . . . . 103 VAL C . 26848 1 492 . 1 1 115 115 VAL CA C 13 62.056 0.050 . 1 . . . . 103 VAL CA . 26848 1 493 . 1 1 115 115 VAL CB C 13 27.951 0.050 . 1 . . . . 103 VAL CB . 26848 1 494 . 1 1 115 115 VAL N N 15 115.722 0.050 . 1 . . . . 103 VAL N . 26848 1 495 . 1 1 116 116 ASP H H 1 7.783 0.005 . 1 . . . . 104 ASP HN . 26848 1 496 . 1 1 116 116 ASP C C 13 177.284 0.050 . 1 . . . . 104 ASP C . 26848 1 497 . 1 1 116 116 ASP CA C 13 53.873 0.050 . 1 . . . . 104 ASP CA . 26848 1 498 . 1 1 116 116 ASP CB C 13 37.569 0.050 . 1 . . . . 104 ASP CB . 26848 1 499 . 1 1 116 116 ASP N N 15 120.493 0.050 . 1 . . . . 104 ASP N . 26848 1 500 . 1 1 117 117 PHE H H 1 8.464 0.005 . 1 . . . . 105 PHE HN . 26848 1 501 . 1 1 117 117 PHE C C 13 174.590 0.050 . 1 . . . . 105 PHE C . 26848 1 502 . 1 1 117 117 PHE CA C 13 58.709 0.050 . 1 . . . . 105 PHE CA . 26848 1 503 . 1 1 117 117 PHE CB C 13 36.004 0.050 . 1 . . . . 105 PHE CB . 26848 1 504 . 1 1 117 117 PHE N N 15 122.632 0.050 . 1 . . . . 105 PHE N . 26848 1 505 . 1 1 118 118 ALA H H 1 8.290 0.005 . 1 . . . . 106 ALA HN . 26848 1 506 . 1 1 118 118 ALA C C 13 173.097 0.050 . 1 . . . . 106 ALA C . 26848 1 507 . 1 1 118 118 ALA CA C 13 49.681 0.050 . 1 . . . . 106 ALA CA . 26848 1 508 . 1 1 118 118 ALA CB C 13 17.811 0.050 . 1 . . . . 106 ALA CB . 26848 1 509 . 1 1 118 118 ALA N N 15 116.355 0.050 . 1 . . . . 106 ALA N . 26848 1 510 . 1 1 119 119 GLY H H 1 7.437 0.005 . 1 . . . . 107 GLY HN . 26848 1 511 . 1 1 119 119 GLY C C 13 173.405 0.050 . 1 . . . . 107 GLY C . 26848 1 512 . 1 1 119 119 GLY CA C 13 43.001 0.050 . 1 . . . . 107 GLY CA . 26848 1 513 . 1 1 119 119 GLY N N 15 102.253 0.050 . 1 . . . . 107 GLY N . 26848 1 514 . 1 1 120 120 VAL H H 1 7.268 0.005 . 1 . . . . 108 VAL HN . 26848 1 515 . 1 1 120 120 VAL C C 13 173.317 0.050 . 1 . . . . 108 VAL C . 26848 1 516 . 1 1 120 120 VAL CA C 13 56.254 0.050 . 1 . . . . 108 VAL CA . 26848 1 517 . 1 1 120 120 VAL CB C 13 27.621 0.050 . 1 . . . . 108 VAL CB . 26848 1 518 . 1 1 120 120 VAL N N 15 108.154 0.050 . 1 . . . . 108 VAL N . 26848 1 519 . 1 1 121 121 LYS H H 1 7.842 0.005 . 1 . . . . 109 LYS HN . 26848 1 520 . 1 1 121 121 LYS C C 13 174.315 0.050 . 1 . . . . 109 LYS C . 26848 1 521 . 1 1 121 121 LYS CA C 13 56.407 0.050 . 1 . . . . 109 LYS CA . 26848 1 522 . 1 1 121 121 LYS CB C 13 28.927 0.050 . 1 . . . . 109 LYS CB . 26848 1 523 . 1 1 121 121 LYS N N 15 122.584 0.050 . 1 . . . . 109 LYS N . 26848 1 524 . 1 1 122 122 ASP H H 1 8.511 0.005 . 1 . . . . 110 ASP HN . 26848 1 525 . 1 1 122 122 ASP C C 13 174.234 0.050 . 1 . . . . 110 ASP C . 26848 1 526 . 1 1 122 122 ASP CA C 13 52.703 0.050 . 1 . . . . 110 ASP CA . 26848 1 527 . 1 1 122 122 ASP CB C 13 36.426 0.050 . 1 . . . . 110 ASP CB . 26848 1 528 . 1 1 122 122 ASP N N 15 116.128 0.050 . 1 . . . . 110 ASP N . 26848 1 529 . 1 1 123 123 LYS H H 1 7.464 0.005 . 1 . . . . 111 LYS HN . 26848 1 530 . 1 1 123 123 LYS C C 13 172.498 0.050 . 1 . . . . 111 LYS C . 26848 1 531 . 1 1 123 123 LYS CA C 13 53.075 0.050 . 1 . . . . 111 LYS CA . 26848 1 532 . 1 1 123 123 LYS CB C 13 31.651 0.050 . 1 . . . . 111 LYS CB . 26848 1 533 . 1 1 123 123 LYS N N 15 116.460 0.050 . 1 . . . . 111 LYS N . 26848 1 534 . 1 1 124 124 VAL H H 1 7.047 0.005 . 1 . . . . 112 VAL HN . 26848 1 535 . 1 1 124 124 VAL C C 13 172.370 0.050 . 1 . . . . 112 VAL C . 26848 1 536 . 1 1 124 124 VAL CA C 13 58.589 0.050 . 1 . . . . 112 VAL CA . 26848 1 537 . 1 1 124 124 VAL CB C 13 30.909 0.050 . 1 . . . . 112 VAL CB . 26848 1 538 . 1 1 124 124 VAL N N 15 119.196 0.050 . 1 . . . . 112 VAL N . 26848 1 539 . 1 1 125 125 THR H H 1 9.099 0.005 . 1 . . . . 113 THR HN . 26848 1 540 . 1 1 125 125 THR C C 13 169.192 0.050 . 1 . . . . 113 THR C . 26848 1 541 . 1 1 125 125 THR CA C 13 58.751 0.050 . 1 . . . . 113 THR CA . 26848 1 542 . 1 1 125 125 THR CB C 13 67.769 0.050 . 1 . . . . 113 THR CB . 26848 1 543 . 1 1 125 125 THR N N 15 125.675 0.050 . 1 . . . . 113 THR N . 26848 1 544 . 1 1 126 126 LEU H H 1 8.754 0.005 . 1 . . . . 114 LEU HN . 26848 1 545 . 1 1 126 126 LEU C C 13 172.805 0.050 . 1 . . . . 114 LEU C . 26848 1 546 . 1 1 126 126 LEU CA C 13 50.447 0.050 . 1 . . . . 114 LEU CA . 26848 1 547 . 1 1 126 126 LEU CB C 13 39.556 0.050 . 1 . . . . 114 LEU CB . 26848 1 548 . 1 1 126 126 LEU N N 15 130.940 0.050 . 1 . . . . 114 LEU N . 26848 1 549 . 1 1 127 127 VAL H H 1 9.252 0.005 . 1 . . . . 115 VAL HN . 26848 1 550 . 1 1 127 127 VAL C C 13 171.047 0.050 . 1 . . . . 115 VAL C . 26848 1 551 . 1 1 127 127 VAL CA C 13 58.419 0.050 . 1 . . . . 115 VAL CA . 26848 1 552 . 1 1 127 127 VAL CB C 13 29.986 0.050 . 1 . . . . 115 VAL CB . 26848 1 553 . 1 1 127 127 VAL N N 15 130.354 0.050 . 1 . . . . 115 VAL N . 26848 1 554 . 1 1 128 128 VAL H H 1 8.203 0.005 . 1 . . . . 116 VAL HN . 26848 1 555 . 1 1 128 128 VAL C C 13 173.276 0.050 . 1 . . . . 116 VAL C . 26848 1 556 . 1 1 128 128 VAL CA C 13 57.767 0.050 . 1 . . . . 116 VAL CA . 26848 1 557 . 1 1 128 128 VAL CB C 13 27.344 0.050 . 1 . . . . 116 VAL CB . 26848 1 558 . 1 1 128 128 VAL N N 15 127.147 0.050 . 1 . . . . 116 VAL N . 26848 1 559 . 1 1 129 129 GLY H H 1 7.913 0.005 . 1 . . . . 117 GLY HN . 26848 1 560 . 1 1 129 129 GLY C C 13 166.776 0.050 . 1 . . . . 117 GLY C . 26848 1 561 . 1 1 129 129 GLY CA C 13 40.517 0.050 . 1 . . . . 117 GLY CA . 26848 1 562 . 1 1 129 129 GLY N N 15 116.383 0.050 . 1 . . . . 117 GLY N . 26848 1 563 . 1 1 130 130 ALA H H 1 8.598 0.005 . 1 . . . . 118 ALA HN . 26848 1 564 . 1 1 130 130 ALA C C 13 177.650 0.050 . 1 . . . . 118 ALA C . 26848 1 565 . 1 1 130 130 ALA CA C 13 47.568 0.050 . 1 . . . . 118 ALA CA . 26848 1 566 . 1 1 130 130 ALA CB C 13 15.364 0.050 . 1 . . . . 118 ALA CB . 26848 1 567 . 1 1 130 130 ALA N N 15 119.808 0.050 . 1 . . . . 118 ALA N . 26848 1 568 . 1 1 131 131 SER H H 1 11.148 0.005 . 1 . . . . 119 SER HN . 26848 1 569 . 1 1 131 131 SER C C 13 173.046 0.050 . 1 . . . . 119 SER C . 26848 1 570 . 1 1 131 131 SER CA C 13 59.937 0.050 . 1 . . . . 119 SER CA . 26848 1 571 . 1 1 131 131 SER CB C 13 57.899 0.050 . 1 . . . . 119 SER CB . 26848 1 572 . 1 1 131 131 SER N N 15 125.294 0.050 . 1 . . . . 119 SER N . 26848 1 573 . 1 1 132 132 GLN H H 1 9.963 0.005 . 1 . . . . 120 GLN HN . 26848 1 574 . 1 1 132 132 GLN C C 13 173.123 0.050 . 1 . . . . 120 GLN C . 26848 1 575 . 1 1 132 132 GLN CA C 13 55.053 0.050 . 1 . . . . 120 GLN CA . 26848 1 576 . 1 1 132 132 GLN CB C 13 22.853 0.050 . 1 . . . . 120 GLN CB . 26848 1 577 . 1 1 132 132 GLN N N 15 121.637 0.050 . 1 . . . . 120 GLN N . 26848 1 578 . 1 1 133 133 ASP H H 1 7.448 0.005 . 1 . . . . 121 ASP HN . 26848 1 579 . 1 1 133 133 ASP C C 13 175.500 0.050 . 1 . . . . 121 ASP C . 26848 1 580 . 1 1 133 133 ASP CA C 13 52.327 0.050 . 1 . . . . 121 ASP CA . 26848 1 581 . 1 1 133 133 ASP CB C 13 38.002 0.050 . 1 . . . . 121 ASP CB . 26848 1 582 . 1 1 133 133 ASP N N 15 118.556 0.050 . 1 . . . . 121 ASP N . 26848 1 583 . 1 1 134 134 ILE H H 1 7.860 0.005 . 1 . . . . 122 ILE HN . 26848 1 584 . 1 1 134 134 ILE C C 13 175.373 0.050 . 1 . . . . 122 ILE C . 26848 1 585 . 1 1 134 134 ILE CA C 13 57.798 0.050 . 1 . . . . 122 ILE CA . 26848 1 586 . 1 1 134 134 ILE CB C 13 33.847 0.050 . 1 . . . . 122 ILE CB . 26848 1 587 . 1 1 134 134 ILE N N 15 121.051 0.050 . 1 . . . . 122 ILE N . 26848 1 588 . 1 1 135 135 ILE H H 1 8.713 0.005 . 1 . . . . 123 ILE HN . 26848 1 589 . 1 1 135 135 ILE C C 13 172.430 0.050 . 1 . . . . 123 ILE C . 26848 1 590 . 1 1 135 135 ILE CA C 13 64.954 0.050 . 1 . . . . 123 ILE CA . 26848 1 591 . 1 1 135 135 ILE CB C 13 33.009 0.050 . 1 . . . . 123 ILE CB . 26848 1 592 . 1 1 135 135 ILE N N 15 121.410 0.050 . 1 . . . . 123 ILE N . 26848 1 593 . 1 1 136 136 PRO C C 13 173.882 0.050 . 1 . . . . 124 PRO C . 26848 1 594 . 1 1 136 136 PRO CA C 13 61.984 0.050 . 1 . . . . 124 PRO CA . 26848 1 595 . 1 1 136 136 PRO CB C 13 28.051 0.050 . 1 . . . . 124 PRO CB . 26848 1 596 . 1 1 137 137 GLN H H 1 7.974 0.005 . 1 . . . . 125 GLN HN . 26848 1 597 . 1 1 137 137 GLN C C 13 174.164 0.050 . 1 . . . . 125 GLN C . 26848 1 598 . 1 1 137 137 GLN CA C 13 52.154 0.050 . 1 . . . . 125 GLN CA . 26848 1 599 . 1 1 137 137 GLN CB C 13 26.936 0.050 . 1 . . . . 125 GLN CB . 26848 1 600 . 1 1 137 137 GLN N N 15 114.346 0.050 . 1 . . . . 125 GLN N . 26848 1 601 . 1 1 138 138 LEU H H 1 7.561 0.005 . 1 . . . . 126 LEU HN . 26848 1 602 . 1 1 138 138 LEU C C 13 176.196 0.050 . 1 . . . . 126 LEU C . 26848 1 603 . 1 1 138 138 LEU CA C 13 56.185 0.050 . 1 . . . . 126 LEU CA . 26848 1 604 . 1 1 138 138 LEU CB C 13 38.240 0.050 . 1 . . . . 126 LEU CB . 26848 1 605 . 1 1 138 138 LEU N N 15 121.756 0.050 . 1 . . . . 126 LEU N . 26848 1 606 . 1 1 139 139 LYS H H 1 8.684 0.005 . 1 . . . . 127 LYS HN . 26848 1 607 . 1 1 139 139 LYS C C 13 176.606 0.050 . 1 . . . . 127 LYS C . 26848 1 608 . 1 1 139 139 LYS CA C 13 56.506 0.050 . 1 . . . . 127 LYS CA . 26848 1 609 . 1 1 139 139 LYS CB C 13 29.166 0.050 . 1 . . . . 127 LYS CB . 26848 1 610 . 1 1 139 139 LYS N N 15 117.226 0.050 . 1 . . . . 127 LYS N . 26848 1 611 . 1 1 140 140 LYS H H 1 7.837 0.005 . 1 . . . . 128 LYS HN . 26848 1 612 . 1 1 140 140 LYS C C 13 175.802 0.050 . 1 . . . . 128 LYS C . 26848 1 613 . 1 1 140 140 LYS CA C 13 54.688 0.050 . 1 . . . . 128 LYS CA . 26848 1 614 . 1 1 140 140 LYS CB C 13 29.588 0.050 . 1 . . . . 128 LYS CB . 26848 1 615 . 1 1 140 140 LYS N N 15 116.233 0.050 . 1 . . . . 128 LYS N . 26848 1 616 . 1 1 141 141 LYS H H 1 8.300 0.005 . 1 . . . . 129 LYS HN . 26848 1 617 . 1 1 141 141 LYS C C 13 174.332 0.050 . 1 . . . . 129 LYS C . 26848 1 618 . 1 1 141 141 LYS CA C 13 53.996 0.050 . 1 . . . . 129 LYS CA . 26848 1 619 . 1 1 141 141 LYS CB C 13 30.398 0.050 . 1 . . . . 129 LYS CB . 26848 1 620 . 1 1 141 141 LYS N N 15 116.161 0.050 . 1 . . . . 129 LYS N . 26848 1 621 . 1 1 142 142 TYR H H 1 7.172 0.005 . 1 . . . . 130 TYR HN . 26848 1 622 . 1 1 142 142 TYR C C 13 171.618 0.050 . 1 . . . . 130 TYR C . 26848 1 623 . 1 1 142 142 TYR CA C 13 55.031 0.050 . 1 . . . . 130 TYR CA . 26848 1 624 . 1 1 142 142 TYR CB C 13 34.559 0.050 . 1 . . . . 130 TYR CB . 26848 1 625 . 1 1 142 142 TYR N N 15 114.293 0.050 . 1 . . . . 130 TYR N . 26848 1 626 . 1 1 143 143 ASP H H 1 7.606 0.005 . 1 . . . . 131 ASP HN . 26848 1 627 . 1 1 143 143 ASP C C 13 171.923 0.050 . 1 . . . . 131 ASP C . 26848 1 628 . 1 1 143 143 ASP CA C 13 52.492 0.050 . 1 . . . . 131 ASP CA . 26848 1 629 . 1 1 143 143 ASP CB C 13 35.809 0.050 . 1 . . . . 131 ASP CB . 26848 1 630 . 1 1 143 143 ASP N N 15 116.926 0.050 . 1 . . . . 131 ASP N . 26848 1 631 . 1 1 144 144 VAL H H 1 7.194 0.005 . 1 . . . . 132 VAL HN . 26848 1 632 . 1 1 144 144 VAL C C 13 171.755 0.050 . 1 . . . . 132 VAL C . 26848 1 633 . 1 1 144 144 VAL CA C 13 58.376 0.050 . 1 . . . . 132 VAL CA . 26848 1 634 . 1 1 144 144 VAL CB C 13 30.128 0.050 . 1 . . . . 132 VAL CB . 26848 1 635 . 1 1 144 144 VAL N N 15 118.212 0.050 . 1 . . . . 132 VAL N . 26848 1 636 . 1 1 145 145 ASP H H 1 8.744 0.005 . 1 . . . . 133 ASP HN . 26848 1 637 . 1 1 145 145 ASP C C 13 171.506 0.050 . 1 . . . . 133 ASP C . 26848 1 638 . 1 1 145 145 ASP CA C 13 52.148 0.050 . 1 . . . . 133 ASP CA . 26848 1 639 . 1 1 145 145 ASP CB C 13 37.787 0.050 . 1 . . . . 133 ASP CB . 26848 1 640 . 1 1 145 145 ASP N N 15 125.369 0.050 . 1 . . . . 133 ASP N . 26848 1 641 . 1 1 146 146 THR H H 1 6.976 0.005 . 1 . . . . 134 THR HN . 26848 1 642 . 1 1 146 146 THR C C 13 170.921 0.050 . 1 . . . . 134 THR C . 26848 1 643 . 1 1 146 146 THR CA C 13 56.005 0.050 . 1 . . . . 134 THR CA . 26848 1 644 . 1 1 146 146 THR CB C 13 69.528 0.050 . 1 . . . . 134 THR CB . 26848 1 645 . 1 1 146 146 THR N N 15 102.874 0.050 . 1 . . . . 134 THR N . 26848 1 646 . 1 1 147 147 LEU H H 1 8.367 0.005 . 1 . . . . 135 LEU HN . 26848 1 647 . 1 1 147 147 LEU C C 13 172.656 0.050 . 1 . . . . 135 LEU C . 26848 1 648 . 1 1 147 147 LEU CA C 13 50.011 0.050 . 1 . . . . 135 LEU CA . 26848 1 649 . 1 1 147 147 LEU CB C 13 39.700 0.050 . 1 . . . . 135 LEU CB . 26848 1 650 . 1 1 147 147 LEU N N 15 118.889 0.050 . 1 . . . . 135 LEU N . 26848 1 651 . 1 1 148 148 ASP H H 1 8.426 0.005 . 1 . . . . 136 ASP HN . 26848 1 652 . 1 1 148 148 ASP C C 13 174.331 0.050 . 1 . . . . 136 ASP C . 26848 1 653 . 1 1 148 148 ASP CA C 13 53.303 0.050 . 1 . . . . 136 ASP CA . 26848 1 654 . 1 1 148 148 ASP CB C 13 39.682 0.050 . 1 . . . . 136 ASP CB . 26848 1 655 . 1 1 148 148 ASP N N 15 119.341 0.050 . 1 . . . . 136 ASP N . 26848 1 656 . 1 1 149 149 MET H H 1 7.609 0.005 . 1 . . . . 137 MET HN . 26848 1 657 . 1 1 149 149 MET C C 13 169.660 0.050 . 1 . . . . 137 MET C . 26848 1 658 . 1 1 149 149 MET CA C 13 51.072 0.050 . 1 . . . . 137 MET CA . 26848 1 659 . 1 1 149 149 MET CB C 13 31.847 0.050 . 1 . . . . 137 MET CB . 26848 1 660 . 1 1 149 149 MET N N 15 119.787 0.050 . 1 . . . . 137 MET N . 26848 1 661 . 1 1 150 150 VAL H H 1 9.145 0.005 . 1 . . . . 138 VAL HN . 26848 1 662 . 1 1 150 150 VAL C C 13 171.072 0.050 . 1 . . . . 138 VAL C . 26848 1 663 . 1 1 150 150 VAL CA C 13 56.454 0.050 . 1 . . . . 138 VAL CA . 26848 1 664 . 1 1 150 150 VAL CB C 13 31.948 0.050 . 1 . . . . 138 VAL CB . 26848 1 665 . 1 1 150 150 VAL N N 15 126.938 0.050 . 1 . . . . 138 VAL N . 26848 1 666 . 1 1 151 151 PHE H H 1 9.463 0.005 . 1 . . . . 139 PHE HN . 26848 1 667 . 1 1 151 151 PHE C C 13 170.853 0.050 . 1 . . . . 139 PHE C . 26848 1 668 . 1 1 151 151 PHE CA C 13 50.940 0.050 . 1 . . . . 139 PHE CA . 26848 1 669 . 1 1 151 151 PHE CB C 13 37.484 0.050 . 1 . . . . 139 PHE CB . 26848 1 670 . 1 1 151 151 PHE N N 15 128.492 0.050 . 1 . . . . 139 PHE N . 26848 1 671 . 1 1 152 152 LEU H H 1 8.741 0.005 . 1 . . . . 140 LEU HN . 26848 1 672 . 1 1 152 152 LEU C C 13 170.649 0.050 . 1 . . . . 140 LEU C . 26848 1 673 . 1 1 152 152 LEU CA C 13 52.553 0.050 . 1 . . . . 140 LEU CA . 26848 1 674 . 1 1 152 152 LEU CB C 13 36.962 0.050 . 1 . . . . 140 LEU CB . 26848 1 675 . 1 1 152 152 LEU N N 15 127.760 0.050 . 1 . . . . 140 LEU N . 26848 1 676 . 1 1 153 153 ASP H H 1 7.122 0.005 . 1 . . . . 141 ASP HN . 26848 1 677 . 1 1 153 153 ASP C C 13 171.756 0.050 . 1 . . . . 141 ASP C . 26848 1 678 . 1 1 153 153 ASP CA C 13 50.175 0.050 . 1 . . . . 141 ASP CA . 26848 1 679 . 1 1 153 153 ASP CB C 13 38.191 0.050 . 1 . . . . 141 ASP CB . 26848 1 680 . 1 1 153 153 ASP N N 15 118.166 0.050 . 1 . . . . 141 ASP N . 26848 1 681 . 1 1 154 154 HIS H H 1 10.062 0.005 . 1 . . . . 142 HIS HN . 26848 1 682 . 1 1 154 154 HIS C C 13 172.662 0.050 . 1 . . . . 142 HIS C . 26848 1 683 . 1 1 154 154 HIS CA C 13 50.312 0.050 . 1 . . . . 142 HIS CA . 26848 1 684 . 1 1 154 154 HIS CB C 13 22.768 0.050 . 1 . . . . 142 HIS CB . 26848 1 685 . 1 1 154 154 HIS N N 15 121.591 0.050 . 1 . . . . 142 HIS N . 26848 1 686 . 1 1 155 155 TRP H H 1 5.745 0.005 . 1 . . . . 143 TRP HN . 26848 1 687 . 1 1 155 155 TRP C C 13 176.258 0.050 . 1 . . . . 143 TRP C . 26848 1 688 . 1 1 155 155 TRP CA C 13 53.724 0.050 . 1 . . . . 143 TRP CA . 26848 1 689 . 1 1 155 155 TRP CB C 13 27.078 0.050 . 1 . . . . 143 TRP CB . 26848 1 690 . 1 1 155 155 TRP N N 15 120.336 0.050 . 1 . . . . 143 TRP N . 26848 1 691 . 1 1 156 156 LYS H H 1 8.160 0.005 . 1 . . . . 144 LYS HN . 26848 1 692 . 1 1 156 156 LYS C C 13 176.317 0.050 . 1 . . . . 144 LYS C . 26848 1 693 . 1 1 156 156 LYS CA C 13 53.569 0.050 . 1 . . . . 144 LYS CA . 26848 1 694 . 1 1 156 156 LYS CB C 13 24.777 0.050 . 1 . . . . 144 LYS CB . 26848 1 695 . 1 1 156 156 LYS N N 15 116.714 0.050 . 1 . . . . 144 LYS N . 26848 1 696 . 1 1 157 157 ASP H H 1 8.443 0.005 . 1 . . . . 145 ASP HN . 26848 1 697 . 1 1 157 157 ASP C C 13 173.950 0.050 . 1 . . . . 145 ASP C . 26848 1 698 . 1 1 157 157 ASP CA C 13 51.724 0.050 . 1 . . . . 145 ASP CA . 26848 1 699 . 1 1 157 157 ASP CB C 13 35.892 0.050 . 1 . . . . 145 ASP CB . 26848 1 700 . 1 1 157 157 ASP N N 15 117.275 0.050 . 1 . . . . 145 ASP N . 26848 1 701 . 1 1 158 158 ARG H H 1 7.666 0.005 . 1 . . . . 146 ARG HN . 26848 1 702 . 1 1 158 158 ARG C C 13 174.822 0.050 . 1 . . . . 146 ARG C . 26848 1 703 . 1 1 158 158 ARG CA C 13 51.703 0.050 . 1 . . . . 146 ARG CA . 26848 1 704 . 1 1 158 158 ARG CB C 13 25.312 0.050 . 1 . . . . 146 ARG CB . 26848 1 705 . 1 1 158 158 ARG N N 15 115.653 0.050 . 1 . . . . 146 ARG N . 26848 1 706 . 1 1 159 159 TYR H H 1 7.319 0.005 . 1 . . . . 147 TYR HN . 26848 1 707 . 1 1 159 159 TYR C C 13 174.868 0.050 . 1 . . . . 147 TYR C . 26848 1 708 . 1 1 159 159 TYR CA C 13 57.468 0.050 . 1 . . . . 147 TYR CA . 26848 1 709 . 1 1 159 159 TYR CB C 13 32.166 0.050 . 1 . . . . 147 TYR CB . 26848 1 710 . 1 1 159 159 TYR N N 15 120.670 0.050 . 1 . . . . 147 TYR N . 26848 1 711 . 1 1 160 160 LEU H H 1 9.644 0.005 . 1 . . . . 148 LEU HN . 26848 1 712 . 1 1 160 160 LEU C C 13 171.291 0.050 . 1 . . . . 148 LEU C . 26848 1 713 . 1 1 160 160 LEU CA C 13 56.072 0.050 . 1 . . . . 148 LEU CA . 26848 1 714 . 1 1 160 160 LEU CB C 13 34.973 0.050 . 1 . . . . 148 LEU CB . 26848 1 715 . 1 1 160 160 LEU N N 15 119.193 0.050 . 1 . . . . 148 LEU N . 26848 1 716 . 1 1 161 161 PRO C C 13 177.257 0.050 . 1 . . . . 149 PRO C . 26848 1 717 . 1 1 161 161 PRO CA C 13 63.336 0.050 . 1 . . . . 149 PRO CA . 26848 1 718 . 1 1 162 162 ASP H H 1 8.081 0.005 . 1 . . . . 150 ASP HN . 26848 1 719 . 1 1 162 162 ASP C C 13 175.657 0.050 . 1 . . . . 150 ASP C . 26848 1 720 . 1 1 162 162 ASP CA C 13 54.678 0.050 . 1 . . . . 150 ASP CA . 26848 1 721 . 1 1 162 162 ASP CB C 13 35.374 0.050 . 1 . . . . 150 ASP CB . 26848 1 722 . 1 1 162 162 ASP N N 15 117.799 0.050 . 1 . . . . 150 ASP N . 26848 1 723 . 1 1 163 163 THR H H 1 7.708 0.005 . 1 . . . . 151 THR HN . 26848 1 724 . 1 1 163 163 THR C C 13 173.791 0.050 . 1 . . . . 151 THR C . 26848 1 725 . 1 1 163 163 THR CA C 13 66.664 0.050 . 1 . . . . 151 THR CA . 26848 1 726 . 1 1 163 163 THR CB C 13 64.608 0.050 . 1 . . . . 151 THR CB . 26848 1 727 . 1 1 163 163 THR N N 15 121.588 0.050 . 1 . . . . 151 THR N . 26848 1 728 . 1 1 164 164 LEU H H 1 7.948 0.005 . 1 . . . . 152 LEU HN . 26848 1 729 . 1 1 164 164 LEU C C 13 177.377 0.050 . 1 . . . . 152 LEU C . 26848 1 730 . 1 1 164 164 LEU CA C 13 54.689 0.050 . 1 . . . . 152 LEU CA . 26848 1 731 . 1 1 164 164 LEU CB C 13 36.658 0.050 . 1 . . . . 152 LEU CB . 26848 1 732 . 1 1 164 164 LEU N N 15 120.375 0.050 . 1 . . . . 152 LEU N . 26848 1 733 . 1 1 165 165 LEU H H 1 7.989 0.005 . 1 . . . . 153 LEU HN . 26848 1 734 . 1 1 165 165 LEU C C 13 176.464 0.050 . 1 . . . . 153 LEU C . 26848 1 735 . 1 1 165 165 LEU CA C 13 54.546 0.050 . 1 . . . . 153 LEU CA . 26848 1 736 . 1 1 165 165 LEU CB C 13 39.425 0.050 . 1 . . . . 153 LEU CB . 26848 1 737 . 1 1 165 165 LEU N N 15 122.363 0.050 . 1 . . . . 153 LEU N . 26848 1 738 . 1 1 166 166 LEU H H 1 8.475 0.005 . 1 . . . . 154 LEU HN . 26848 1 739 . 1 1 166 166 LEU C C 13 175.690 0.050 . 1 . . . . 154 LEU C . 26848 1 740 . 1 1 166 166 LEU CA C 13 55.658 0.050 . 1 . . . . 154 LEU CA . 26848 1 741 . 1 1 166 166 LEU CB C 13 38.657 0.050 . 1 . . . . 154 LEU CB . 26848 1 742 . 1 1 166 166 LEU N N 15 120.543 0.050 . 1 . . . . 154 LEU N . 26848 1 743 . 1 1 167 167 GLU H H 1 7.413 0.005 . 1 . . . . 155 GLU HN . 26848 1 744 . 1 1 167 167 GLU C C 13 177.893 0.050 . 1 . . . . 155 GLU C . 26848 1 745 . 1 1 167 167 GLU CA C 13 55.423 0.050 . 1 . . . . 155 GLU CA . 26848 1 746 . 1 1 167 167 GLU CB C 13 26.576 0.050 . 1 . . . . 155 GLU CB . 26848 1 747 . 1 1 167 167 GLU N N 15 117.497 0.050 . 1 . . . . 155 GLU N . 26848 1 748 . 1 1 168 168 GLU H H 1 8.686 0.005 . 1 . . . . 156 GLU HN . 26848 1 749 . 1 1 168 168 GLU C C 13 176.130 0.050 . 1 . . . . 156 GLU C . 26848 1 750 . 1 1 168 168 GLU CA C 13 56.169 0.050 . 1 . . . . 156 GLU CA . 26848 1 751 . 1 1 168 168 GLU CB C 13 26.492 0.050 . 1 . . . . 156 GLU CB . 26848 1 752 . 1 1 168 168 GLU N N 15 123.559 0.050 . 1 . . . . 156 GLU N . 26848 1 753 . 1 1 169 169 CYS H H 1 8.118 0.005 . 1 . . . . 157 CYS HN . 26848 1 754 . 1 1 169 169 CYS C C 13 172.101 0.050 . 1 . . . . 157 CYS C . 26848 1 755 . 1 1 169 169 CYS CA C 13 58.102 0.050 . 1 . . . . 157 CYS CA . 26848 1 756 . 1 1 169 169 CYS CB C 13 24.713 0.050 . 1 . . . . 157 CYS CB . 26848 1 757 . 1 1 169 169 CYS N N 15 113.604 0.050 . 1 . . . . 157 CYS N . 26848 1 758 . 1 1 170 170 GLY H H 1 7.758 0.005 . 1 . . . . 158 GLY HN . 26848 1 759 . 1 1 170 170 GLY C C 13 173.513 0.050 . 1 . . . . 158 GLY C . 26848 1 760 . 1 1 170 170 GLY CA C 13 43.996 0.050 . 1 . . . . 158 GLY CA . 26848 1 761 . 1 1 170 170 GLY N N 15 108.570 0.050 . 1 . . . . 158 GLY N . 26848 1 762 . 1 1 171 171 LEU H H 1 7.369 0.005 . 1 . . . . 159 LEU HN . 26848 1 763 . 1 1 171 171 LEU C C 13 172.656 0.050 . 1 . . . . 159 LEU C . 26848 1 764 . 1 1 171 171 LEU CA C 13 52.513 0.050 . 1 . . . . 159 LEU CA . 26848 1 765 . 1 1 171 171 LEU CB C 13 39.898 0.050 . 1 . . . . 159 LEU CB . 26848 1 766 . 1 1 171 171 LEU N N 15 118.101 0.050 . 1 . . . . 159 LEU N . 26848 1 767 . 1 1 172 172 LEU H H 1 8.000 0.005 . 1 . . . . 160 LEU HN . 26848 1 768 . 1 1 172 172 LEU C C 13 172.766 0.050 . 1 . . . . 160 LEU C . 26848 1 769 . 1 1 172 172 LEU CA C 13 49.629 0.050 . 1 . . . . 160 LEU CA . 26848 1 770 . 1 1 172 172 LEU CB C 13 38.861 0.050 . 1 . . . . 160 LEU CB . 26848 1 771 . 1 1 172 172 LEU N N 15 117.173 0.050 . 1 . . . . 160 LEU N . 26848 1 772 . 1 1 173 173 ARG H H 1 8.819 0.005 . 1 . . . . 161 ARG HN . 26848 1 773 . 1 1 173 173 ARG C C 13 173.357 0.050 . 1 . . . . 161 ARG C . 26848 1 774 . 1 1 173 173 ARG CA C 13 49.511 0.050 . 1 . . . . 161 ARG CA . 26848 1 775 . 1 1 173 173 ARG CB C 13 29.496 0.050 . 1 . . . . 161 ARG CB . 26848 1 776 . 1 1 173 173 ARG N N 15 118.502 0.050 . 1 . . . . 161 ARG N . 26848 1 777 . 1 1 174 174 LYS H H 1 8.693 0.005 . 1 . . . . 162 LYS HN . 26848 1 778 . 1 1 174 174 LYS C C 13 174.858 0.050 . 1 . . . . 162 LYS C . 26848 1 779 . 1 1 174 174 LYS CA C 13 55.937 0.050 . 1 . . . . 162 LYS CA . 26848 1 780 . 1 1 174 174 LYS CB C 13 27.636 0.050 . 1 . . . . 162 LYS CB . 26848 1 781 . 1 1 174 174 LYS N N 15 122.866 0.050 . 1 . . . . 162 LYS N . 26848 1 782 . 1 1 175 175 GLY H H 1 9.490 0.005 . 1 . . . . 163 GLY HN . 26848 1 783 . 1 1 175 175 GLY C C 13 172.321 0.050 . 1 . . . . 163 GLY C . 26848 1 784 . 1 1 175 175 GLY CA C 13 41.866 0.050 . 1 . . . . 163 GLY CA . 26848 1 785 . 1 1 175 175 GLY N N 15 118.278 0.050 . 1 . . . . 163 GLY N . 26848 1 786 . 1 1 176 176 THR H H 1 8.815 0.005 . 1 . . . . 164 THR HN . 26848 1 787 . 1 1 176 176 THR C C 13 170.194 0.050 . 1 . . . . 164 THR C . 26848 1 788 . 1 1 176 176 THR CA C 13 63.657 0.050 . 1 . . . . 164 THR CA . 26848 1 789 . 1 1 176 176 THR CB C 13 66.008 0.050 . 1 . . . . 164 THR CB . 26848 1 790 . 1 1 176 176 THR N N 15 121.745 0.050 . 1 . . . . 164 THR N . 26848 1 791 . 1 1 177 177 VAL H H 1 7.800 0.005 . 1 . . . . 165 VAL HN . 26848 1 792 . 1 1 177 177 VAL C C 13 171.714 0.050 . 1 . . . . 165 VAL C . 26848 1 793 . 1 1 177 177 VAL CA C 13 58.906 0.050 . 1 . . . . 165 VAL CA . 26848 1 794 . 1 1 177 177 VAL CB C 13 30.405 0.050 . 1 . . . . 165 VAL CB . 26848 1 795 . 1 1 177 177 VAL N N 15 127.709 0.050 . 1 . . . . 165 VAL N . 26848 1 796 . 1 1 178 178 LEU H H 1 9.239 0.005 . 1 . . . . 166 LEU HN . 26848 1 797 . 1 1 178 178 LEU C C 13 172.042 0.050 . 1 . . . . 166 LEU C . 26848 1 798 . 1 1 178 178 LEU CA C 13 51.472 0.050 . 1 . . . . 166 LEU CA . 26848 1 799 . 1 1 178 178 LEU CB C 13 38.375 0.050 . 1 . . . . 166 LEU CB . 26848 1 800 . 1 1 178 178 LEU N N 15 128.759 0.050 . 1 . . . . 166 LEU N . 26848 1 801 . 1 1 179 179 LEU H H 1 9.231 0.005 . 1 . . . . 167 LEU HN . 26848 1 802 . 1 1 179 179 LEU C C 13 170.463 0.050 . 1 . . . . 167 LEU C . 26848 1 803 . 1 1 179 179 LEU CA C 13 50.017 0.050 . 1 . . . . 167 LEU CA . 26848 1 804 . 1 1 179 179 LEU CB C 13 42.069 0.050 . 1 . . . . 167 LEU CB . 26848 1 805 . 1 1 179 179 LEU N N 15 125.361 0.050 . 1 . . . . 167 LEU N . 26848 1 806 . 1 1 180 180 ALA H H 1 9.118 0.005 . 1 . . . . 168 ALA HN . 26848 1 807 . 1 1 180 180 ALA C C 13 173.404 0.050 . 1 . . . . 168 ALA C . 26848 1 808 . 1 1 180 180 ALA CA C 13 46.679 0.050 . 1 . . . . 168 ALA CA . 26848 1 809 . 1 1 180 180 ALA CB C 13 19.482 0.050 . 1 . . . . 168 ALA CB . 26848 1 810 . 1 1 180 180 ALA N N 15 130.382 0.050 . 1 . . . . 168 ALA N . 26848 1 811 . 1 1 181 181 ASP H H 1 7.904 0.005 . 1 . . . . 169 ASP HN . 26848 1 812 . 1 1 181 181 ASP C C 13 176.827 0.050 . 1 . . . . 169 ASP C . 26848 1 813 . 1 1 181 181 ASP CA C 13 50.562 0.050 . 1 . . . . 169 ASP CA . 26848 1 814 . 1 1 181 181 ASP CB C 13 38.550 0.050 . 1 . . . . 169 ASP CB . 26848 1 815 . 1 1 181 181 ASP N N 15 119.282 0.050 . 1 . . . . 169 ASP N . 26848 1 816 . 1 1 182 182 ASN H H 1 7.770 0.005 . 1 . . . . 170 ASN HN . 26848 1 817 . 1 1 182 182 ASN C C 13 172.923 0.050 . 1 . . . . 170 ASN C . 26848 1 818 . 1 1 182 182 ASN CA C 13 51.386 0.050 . 1 . . . . 170 ASN CA . 26848 1 819 . 1 1 182 182 ASN CB C 13 34.498 0.050 . 1 . . . . 170 ASN CB . 26848 1 820 . 1 1 182 182 ASN N N 15 116.276 0.050 . 1 . . . . 170 ASN N . 26848 1 821 . 1 1 183 183 VAL H H 1 7.799 0.005 . 1 . . . . 171 VAL HN . 26848 1 822 . 1 1 183 183 VAL C C 13 172.478 0.050 . 1 . . . . 171 VAL C . 26848 1 823 . 1 1 183 183 VAL CA C 13 60.974 0.050 . 1 . . . . 171 VAL CA . 26848 1 824 . 1 1 183 183 VAL CB C 13 26.296 0.050 . 1 . . . . 171 VAL CB . 26848 1 825 . 1 1 183 183 VAL N N 15 106.462 0.050 . 1 . . . . 171 VAL N . 26848 1 826 . 1 1 184 184 ILE H H 1 7.268 0.005 . 1 . . . . 172 ILE HN . 26848 1 827 . 1 1 184 184 ILE C C 13 171.910 0.050 . 1 . . . . 172 ILE C . 26848 1 828 . 1 1 184 184 ILE CA C 13 58.351 0.050 . 1 . . . . 172 ILE CA . 26848 1 829 . 1 1 184 184 ILE CB C 13 34.157 0.050 . 1 . . . . 172 ILE CB . 26848 1 830 . 1 1 184 184 ILE N N 15 119.900 0.050 . 1 . . . . 172 ILE N . 26848 1 831 . 1 1 185 185 CYS H H 1 9.367 0.005 . 1 . . . . 173 CYS HN . 26848 1 832 . 1 1 185 185 CYS C C 13 170.688 0.050 . 1 . . . . 173 CYS C . 26848 1 833 . 1 1 185 185 CYS CA C 13 51.992 0.050 . 1 . . . . 173 CYS CA . 26848 1 834 . 1 1 185 185 CYS CB C 13 25.658 0.050 . 1 . . . . 173 CYS CB . 26848 1 835 . 1 1 185 185 CYS N N 15 124.431 0.050 . 1 . . . . 173 CYS N . 26848 1 836 . 1 1 186 186 PRO C C 13 173.722 0.050 . 1 . . . . 174 PRO C . 26848 1 837 . 1 1 186 186 PRO CA C 13 61.028 0.050 . 1 . . . . 174 PRO CA . 26848 1 838 . 1 1 186 186 PRO CB C 13 31.322 0.050 . 1 . . . . 174 PRO CB . 26848 1 839 . 1 1 187 187 GLY H H 1 6.838 0.005 . 1 . . . . 175 GLY HN . 26848 1 840 . 1 1 187 187 GLY C C 13 169.531 0.050 . 1 . . . . 175 GLY C . 26848 1 841 . 1 1 187 187 GLY CA C 13 41.034 0.050 . 1 . . . . 175 GLY CA . 26848 1 842 . 1 1 187 187 GLY N N 15 107.386 0.050 . 1 . . . . 175 GLY N . 26848 1 843 . 1 1 188 188 ALA H H 1 7.380 0.005 . 1 . . . . 176 ALA HN . 26848 1 844 . 1 1 188 188 ALA C C 13 171.516 0.050 . 1 . . . . 176 ALA C . 26848 1 845 . 1 1 188 188 ALA CA C 13 47.030 0.050 . 1 . . . . 176 ALA CA . 26848 1 846 . 1 1 188 188 ALA CB C 13 16.434 0.050 . 1 . . . . 176 ALA CB . 26848 1 847 . 1 1 188 188 ALA N N 15 119.018 0.050 . 1 . . . . 176 ALA N . 26848 1 848 . 1 1 189 189 PRO C C 13 176.634 0.050 . 1 . . . . 177 PRO C . 26848 1 849 . 1 1 189 189 PRO CA C 13 62.759 0.050 . 1 . . . . 177 PRO CA . 26848 1 850 . 1 1 189 189 PRO CB C 13 28.164 0.050 . 1 . . . . 177 PRO CB . 26848 1 851 . 1 1 190 190 ASP H H 1 8.333 0.005 . 1 . . . . 178 ASP HN . 26848 1 852 . 1 1 190 190 ASP C C 13 176.302 0.050 . 1 . . . . 178 ASP C . 26848 1 853 . 1 1 190 190 ASP CA C 13 53.187 0.050 . 1 . . . . 178 ASP CA . 26848 1 854 . 1 1 190 190 ASP CB C 13 35.258 0.050 . 1 . . . . 178 ASP CB . 26848 1 855 . 1 1 190 190 ASP N N 15 118.781 0.050 . 1 . . . . 178 ASP N . 26848 1 856 . 1 1 191 191 PHE H H 1 7.834 0.005 . 1 . . . . 179 PHE HN . 26848 1 857 . 1 1 191 191 PHE C C 13 173.034 0.050 . 1 . . . . 179 PHE C . 26848 1 858 . 1 1 191 191 PHE CA C 13 58.363 0.050 . 1 . . . . 179 PHE CA . 26848 1 859 . 1 1 191 191 PHE CB C 13 36.042 0.050 . 1 . . . . 179 PHE CB . 26848 1 860 . 1 1 191 191 PHE N N 15 123.693 0.050 . 1 . . . . 179 PHE N . 26848 1 861 . 1 1 192 192 LEU H H 1 8.210 0.005 . 1 . . . . 180 LEU HN . 26848 1 862 . 1 1 192 192 LEU C C 13 175.180 0.050 . 1 . . . . 180 LEU C . 26848 1 863 . 1 1 192 192 LEU CA C 13 54.506 0.050 . 1 . . . . 180 LEU CA . 26848 1 864 . 1 1 192 192 LEU CB C 13 39.035 0.050 . 1 . . . . 180 LEU CB . 26848 1 865 . 1 1 192 192 LEU N N 15 118.861 0.050 . 1 . . . . 180 LEU N . 26848 1 866 . 1 1 193 193 ALA H H 1 7.787 0.005 . 1 . . . . 181 ALA HN . 26848 1 867 . 1 1 193 193 ALA C C 13 178.022 0.050 . 1 . . . . 181 ALA C . 26848 1 868 . 1 1 193 193 ALA CA C 13 51.367 0.050 . 1 . . . . 181 ALA CA . 26848 1 869 . 1 1 193 193 ALA CB C 13 14.383 0.050 . 1 . . . . 181 ALA CB . 26848 1 870 . 1 1 193 193 ALA N N 15 118.307 0.050 . 1 . . . . 181 ALA N . 26848 1 871 . 1 1 194 194 HIS H H 1 7.305 0.005 . 1 . . . . 182 HIS HN . 26848 1 872 . 1 1 194 194 HIS C C 13 175.022 0.050 . 1 . . . . 182 HIS C . 26848 1 873 . 1 1 194 194 HIS CA C 13 56.498 0.050 . 1 . . . . 182 HIS CA . 26848 1 874 . 1 1 194 194 HIS CB C 13 28.917 0.050 . 1 . . . . 182 HIS CB . 26848 1 875 . 1 1 194 194 HIS N N 15 116.857 0.050 . 1 . . . . 182 HIS N . 26848 1 876 . 1 1 195 195 VAL H H 1 7.693 0.005 . 1 . . . . 183 VAL HN . 26848 1 877 . 1 1 195 195 VAL C C 13 175.036 0.050 . 1 . . . . 183 VAL C . 26848 1 878 . 1 1 195 195 VAL CA C 13 61.297 0.050 . 1 . . . . 183 VAL CA . 26848 1 879 . 1 1 195 195 VAL CB C 13 26.770 0.050 . 1 . . . . 183 VAL CB . 26848 1 880 . 1 1 195 195 VAL N N 15 110.468 0.050 . 1 . . . . 183 VAL N . 26848 1 881 . 1 1 196 196 ARG H H 1 7.975 0.005 . 1 . . . . 184 ARG HN . 26848 1 882 . 1 1 196 196 ARG C C 13 175.755 0.050 . 1 . . . . 184 ARG C . 26848 1 883 . 1 1 196 196 ARG CA C 13 55.800 0.050 . 1 . . . . 184 ARG CA . 26848 1 884 . 1 1 196 196 ARG CB C 13 26.566 0.050 . 1 . . . . 184 ARG CB . 26848 1 885 . 1 1 196 196 ARG N N 15 117.502 0.050 . 1 . . . . 184 ARG N . 26848 1 886 . 1 1 197 197 GLY H H 1 7.113 0.005 . 1 . . . . 185 GLY HN . 26848 1 887 . 1 1 197 197 GLY C C 13 171.278 0.050 . 1 . . . . 185 GLY C . 26848 1 888 . 1 1 197 197 GLY CA C 13 41.904 0.050 . 1 . . . . 185 GLY CA . 26848 1 889 . 1 1 197 197 GLY N N 15 104.920 0.050 . 1 . . . . 185 GLY N . 26848 1 890 . 1 1 198 198 SER H H 1 7.032 0.005 . 1 . . . . 186 SER HN . 26848 1 891 . 1 1 198 198 SER C C 13 173.062 0.050 . 1 . . . . 186 SER C . 26848 1 892 . 1 1 198 198 SER CA C 13 54.105 0.050 . 1 . . . . 186 SER CA . 26848 1 893 . 1 1 198 198 SER CB C 13 61.124 0.050 . 1 . . . . 186 SER CB . 26848 1 894 . 1 1 198 198 SER N N 15 114.739 0.050 . 1 . . . . 186 SER N . 26848 1 895 . 1 1 199 199 SER C C 13 171.950 0.050 . 1 . . . . 187 SER C . 26848 1 896 . 1 1 199 199 SER CA C 13 57.068 0.050 . 1 . . . . 187 SER CA . 26848 1 897 . 1 1 200 200 CYS H H 1 8.129 0.005 . 1 . . . . 188 CYS HN . 26848 1 898 . 1 1 200 200 CYS C C 13 169.944 0.050 . 1 . . . . 188 CYS C . 26848 1 899 . 1 1 200 200 CYS CA C 13 56.106 0.050 . 1 . . . . 188 CYS CA . 26848 1 900 . 1 1 200 200 CYS CB C 13 24.705 0.050 . 1 . . . . 188 CYS CB . 26848 1 901 . 1 1 200 200 CYS N N 15 117.102 0.050 . 1 . . . . 188 CYS N . 26848 1 902 . 1 1 201 201 PHE H H 1 7.565 0.005 . 1 . . . . 189 PHE HN . 26848 1 903 . 1 1 201 201 PHE C C 13 172.031 0.050 . 1 . . . . 189 PHE C . 26848 1 904 . 1 1 201 201 PHE CA C 13 53.488 0.050 . 1 . . . . 189 PHE CA . 26848 1 905 . 1 1 201 201 PHE CB C 13 39.919 0.050 . 1 . . . . 189 PHE CB . 26848 1 906 . 1 1 201 201 PHE N N 15 116.380 0.050 . 1 . . . . 189 PHE N . 26848 1 907 . 1 1 202 202 GLU H H 1 8.904 0.005 . 1 . . . . 190 GLU HN . 26848 1 908 . 1 1 202 202 GLU C C 13 174.928 0.050 . 1 . . . . 190 GLU C . 26848 1 909 . 1 1 202 202 GLU CA C 13 52.188 0.050 . 1 . . . . 190 GLU CA . 26848 1 910 . 1 1 202 202 GLU CB C 13 28.677 0.050 . 1 . . . . 190 GLU CB . 26848 1 911 . 1 1 202 202 GLU N N 15 122.462 0.050 . 1 . . . . 190 GLU N . 26848 1 912 . 1 1 203 203 CYS H H 1 9.163 0.005 . 1 . . . . 191 CYS HN . 26848 1 913 . 1 1 203 203 CYS C C 13 172.214 0.050 . 1 . . . . 191 CYS C . 26848 1 914 . 1 1 203 203 CYS CA C 13 56.659 0.050 . 1 . . . . 191 CYS CA . 26848 1 915 . 1 1 203 203 CYS CB C 13 26.845 0.050 . 1 . . . . 191 CYS CB . 26848 1 916 . 1 1 203 203 CYS N N 15 128.120 0.050 . 1 . . . . 191 CYS N . 26848 1 917 . 1 1 204 204 THR H H 1 9.314 0.005 . 1 . . . . 192 THR HN . 26848 1 918 . 1 1 204 204 THR C C 13 168.019 0.050 . 1 . . . . 192 THR C . 26848 1 919 . 1 1 204 204 THR CA C 13 59.479 0.050 . 1 . . . . 192 THR CA . 26848 1 920 . 1 1 204 204 THR CB C 13 69.157 0.050 . 1 . . . . 192 THR CB . 26848 1 921 . 1 1 204 204 THR N N 15 120.080 0.050 . 1 . . . . 192 THR N . 26848 1 922 . 1 1 205 205 HIS H H 1 8.452 0.005 . 1 . . . . 193 HIS HN . 26848 1 923 . 1 1 205 205 HIS C C 13 171.432 0.050 . 1 . . . . 193 HIS C . 26848 1 924 . 1 1 205 205 HIS CA C 13 52.321 0.050 . 1 . . . . 193 HIS CA . 26848 1 925 . 1 1 205 205 HIS CB C 13 27.651 0.050 . 1 . . . . 193 HIS CB . 26848 1 926 . 1 1 205 205 HIS N N 15 126.186 0.050 . 1 . . . . 193 HIS N . 26848 1 927 . 1 1 206 206 TYR H H 1 8.231 0.005 . 1 . . . . 194 TYR HN . 26848 1 928 . 1 1 206 206 TYR C C 13 170.914 0.050 . 1 . . . . 194 TYR C . 26848 1 929 . 1 1 206 206 TYR CA C 13 52.858 0.050 . 1 . . . . 194 TYR CA . 26848 1 930 . 1 1 206 206 TYR CB C 13 36.690 0.050 . 1 . . . . 194 TYR CB . 26848 1 931 . 1 1 206 206 TYR N N 15 126.264 0.050 . 1 . . . . 194 TYR N . 26848 1 932 . 1 1 207 207 GLN H H 1 8.445 0.005 . 1 . . . . 195 GLN HN . 26848 1 933 . 1 1 207 207 GLN C C 13 172.892 0.050 . 1 . . . . 195 GLN C . 26848 1 934 . 1 1 207 207 GLN CA C 13 53.769 0.050 . 1 . . . . 195 GLN CA . 26848 1 935 . 1 1 207 207 GLN CB C 13 26.276 0.050 . 1 . . . . 195 GLN CB . 26848 1 936 . 1 1 207 207 GLN N N 15 124.269 0.050 . 1 . . . . 195 GLN N . 26848 1 937 . 1 1 208 208 SER H H 1 8.637 0.005 . 1 . . . . 196 SER HN . 26848 1 938 . 1 1 208 208 SER C C 13 171.084 0.050 . 1 . . . . 196 SER C . 26848 1 939 . 1 1 208 208 SER CA C 13 53.201 0.050 . 1 . . . . 196 SER CA . 26848 1 940 . 1 1 208 208 SER CB C 13 59.554 0.050 . 1 . . . . 196 SER CB . 26848 1 941 . 1 1 208 208 SER N N 15 122.811 0.050 . 1 . . . . 196 SER N . 26848 1 942 . 1 1 209 209 PHE H H 1 8.515 0.005 . 1 . . . . 197 PHE HN . 26848 1 943 . 1 1 209 209 PHE C C 13 172.544 0.050 . 1 . . . . 197 PHE C . 26848 1 944 . 1 1 209 209 PHE CA C 13 53.464 0.050 . 1 . . . . 197 PHE CA . 26848 1 945 . 1 1 209 209 PHE CB C 13 39.965 0.050 . 1 . . . . 197 PHE CB . 26848 1 946 . 1 1 209 209 PHE N N 15 121.996 0.050 . 1 . . . . 197 PHE N . 26848 1 947 . 1 1 210 210 LEU H H 1 8.989 0.005 . 1 . . . . 198 LEU HN . 26848 1 948 . 1 1 210 210 LEU C C 13 172.650 0.050 . 1 . . . . 198 LEU C . 26848 1 949 . 1 1 210 210 LEU CA C 13 52.725 0.050 . 1 . . . . 198 LEU CA . 26848 1 950 . 1 1 210 210 LEU CB C 13 40.379 0.050 . 1 . . . . 198 LEU CB . 26848 1 951 . 1 1 210 210 LEU N N 15 124.944 0.050 . 1 . . . . 198 LEU N . 26848 1 952 . 1 1 211 211 GLU H H 1 9.110 0.005 . 1 . . . . 199 GLU HN . 26848 1 953 . 1 1 211 211 GLU C C 13 173.837 0.050 . 1 . . . . 199 GLU C . 26848 1 954 . 1 1 211 211 GLU CA C 13 52.191 0.050 . 1 . . . . 199 GLU CA . 26848 1 955 . 1 1 211 211 GLU CB C 13 23.398 0.050 . 1 . . . . 199 GLU CB . 26848 1 956 . 1 1 211 211 GLU N N 15 125.448 0.050 . 1 . . . . 199 GLU N . 26848 1 957 . 1 1 212 212 TYR H H 1 8.075 0.005 . 1 . . . . 200 TYR HN . 26848 1 958 . 1 1 212 212 TYR C C 13 173.240 0.050 . 1 . . . . 200 TYR C . 26848 1 959 . 1 1 212 212 TYR CA C 13 54.309 0.050 . 1 . . . . 200 TYR CA . 26848 1 960 . 1 1 212 212 TYR CB C 13 33.224 0.050 . 1 . . . . 200 TYR CB . 26848 1 961 . 1 1 212 212 TYR N N 15 115.617 0.050 . 1 . . . . 200 TYR N . 26848 1 962 . 1 1 213 213 ARG H H 1 8.332 0.005 . 1 . . . . 201 ARG HN . 26848 1 963 . 1 1 213 213 ARG C C 13 172.382 0.050 . 1 . . . . 201 ARG C . 26848 1 964 . 1 1 213 213 ARG CA C 13 50.725 0.050 . 1 . . . . 201 ARG CA . 26848 1 965 . 1 1 213 213 ARG CB C 13 31.777 0.050 . 1 . . . . 201 ARG CB . 26848 1 966 . 1 1 213 213 ARG N N 15 120.597 0.050 . 1 . . . . 201 ARG N . 26848 1 967 . 1 1 214 214 GLU H H 1 8.631 0.005 . 1 . . . . 202 GLU HN . 26848 1 968 . 1 1 214 214 GLU C C 13 173.306 0.050 . 1 . . . . 202 GLU C . 26848 1 969 . 1 1 214 214 GLU CA C 13 52.163 0.050 . 1 . . . . 202 GLU CA . 26848 1 970 . 1 1 214 214 GLU CB C 13 25.625 0.050 . 1 . . . . 202 GLU CB . 26848 1 971 . 1 1 214 214 GLU N N 15 118.625 0.050 . 1 . . . . 202 GLU N . 26848 1 972 . 1 1 215 215 VAL H H 1 6.685 0.005 . 1 . . . . 203 VAL HN . 26848 1 973 . 1 1 215 215 VAL C C 13 172.473 0.050 . 1 . . . . 203 VAL C . 26848 1 974 . 1 1 215 215 VAL CA C 13 57.675 0.050 . 1 . . . . 203 VAL CA . 26848 1 975 . 1 1 215 215 VAL CB C 13 30.951 0.050 . 1 . . . . 203 VAL CB . 26848 1 976 . 1 1 215 215 VAL N N 15 119.114 0.050 . 1 . . . . 203 VAL N . 26848 1 977 . 1 1 216 216 VAL H H 1 8.437 0.005 . 1 . . . . 204 VAL HN . 26848 1 978 . 1 1 216 216 VAL C C 13 172.259 0.050 . 1 . . . . 204 VAL C . 26848 1 979 . 1 1 216 216 VAL CA C 13 61.502 0.050 . 1 . . . . 204 VAL CA . 26848 1 980 . 1 1 216 216 VAL CB C 13 28.488 0.050 . 1 . . . . 204 VAL CB . 26848 1 981 . 1 1 216 216 VAL N N 15 127.295 0.050 . 1 . . . . 204 VAL N . 26848 1 982 . 1 1 217 217 ASP H H 1 7.381 0.005 . 1 . . . . 205 ASP HN . 26848 1 983 . 1 1 217 217 ASP C C 13 172.257 0.050 . 1 . . . . 205 ASP C . 26848 1 984 . 1 1 217 217 ASP CA C 13 49.510 0.050 . 1 . . . . 205 ASP CA . 26848 1 985 . 1 1 217 217 ASP CB C 13 43.556 0.050 . 1 . . . . 205 ASP CB . 26848 1 986 . 1 1 217 217 ASP N N 15 119.616 0.050 . 1 . . . . 205 ASP N . 26848 1 987 . 1 1 218 218 GLY H H 1 9.295 0.005 . 1 . . . . 206 GLY HN . 26848 1 988 . 1 1 218 218 GLY C C 13 167.856 0.050 . 1 . . . . 206 GLY C . 26848 1 989 . 1 1 218 218 GLY CA C 13 43.605 0.050 . 1 . . . . 206 GLY CA . 26848 1 990 . 1 1 218 218 GLY N N 15 108.860 0.050 . 1 . . . . 206 GLY N . 26848 1 991 . 1 1 219 219 LEU H H 1 8.354 0.005 . 1 . . . . 207 LEU HN . 26848 1 992 . 1 1 219 219 LEU C C 13 172.017 0.050 . 1 . . . . 207 LEU C . 26848 1 993 . 1 1 219 219 LEU CA C 13 51.462 0.050 . 1 . . . . 207 LEU CA . 26848 1 994 . 1 1 219 219 LEU CB C 13 42.347 0.050 . 1 . . . . 207 LEU CB . 26848 1 995 . 1 1 219 219 LEU N N 15 117.361 0.050 . 1 . . . . 207 LEU N . 26848 1 996 . 1 1 220 220 GLU H H 1 8.115 0.005 . 1 . . . . 208 GLU HN . 26848 1 997 . 1 1 220 220 GLU C C 13 172.534 0.050 . 1 . . . . 208 GLU C . 26848 1 998 . 1 1 220 220 GLU CA C 13 51.617 0.050 . 1 . . . . 208 GLU CA . 26848 1 999 . 1 1 220 220 GLU CB C 13 31.160 0.050 . 1 . . . . 208 GLU CB . 26848 1 1000 . 1 1 220 220 GLU N N 15 121.607 0.050 . 1 . . . . 208 GLU N . 26848 1 1001 . 1 1 221 221 LYS H H 1 9.501 0.005 . 1 . . . . 209 LYS HN . 26848 1 1002 . 1 1 221 221 LYS C C 13 171.059 0.050 . 1 . . . . 209 LYS C . 26848 1 1003 . 1 1 221 221 LYS CA C 13 51.610 0.050 . 1 . . . . 209 LYS CA . 26848 1 1004 . 1 1 221 221 LYS CB C 13 31.887 0.050 . 1 . . . . 209 LYS CB . 26848 1 1005 . 1 1 221 221 LYS N N 15 130.037 0.050 . 1 . . . . 209 LYS N . 26848 1 1006 . 1 1 222 222 ALA H H 1 9.849 0.005 . 1 . . . . 210 ALA HN . 26848 1 1007 . 1 1 222 222 ALA C C 13 172.752 0.050 . 1 . . . . 210 ALA C . 26848 1 1008 . 1 1 222 222 ALA CA C 13 47.064 0.050 . 1 . . . . 210 ALA CA . 26848 1 1009 . 1 1 222 222 ALA CB C 13 17.771 0.050 . 1 . . . . 210 ALA CB . 26848 1 1010 . 1 1 222 222 ALA N N 15 132.501 0.050 . 1 . . . . 210 ALA N . 26848 1 1011 . 1 1 223 223 ILE H H 1 9.130 0.005 . 1 . . . . 211 ILE HN . 26848 1 1012 . 1 1 223 223 ILE C C 13 173.937 0.050 . 1 . . . . 211 ILE C . 26848 1 1013 . 1 1 223 223 ILE CA C 13 57.314 0.050 . 1 . . . . 211 ILE CA . 26848 1 1014 . 1 1 223 223 ILE CB C 13 35.069 0.050 . 1 . . . . 211 ILE CB . 26848 1 1015 . 1 1 223 223 ILE N N 15 124.818 0.050 . 1 . . . . 211 ILE N . 26848 1 1016 . 1 1 224 224 TYR H H 1 9.086 0.005 . 1 . . . . 212 TYR HN . 26848 1 1017 . 1 1 224 224 TYR C C 13 173.228 0.050 . 1 . . . . 212 TYR C . 26848 1 1018 . 1 1 224 224 TYR CA C 13 54.953 0.050 . 1 . . . . 212 TYR CA . 26848 1 1019 . 1 1 224 224 TYR CB C 13 34.771 0.050 . 1 . . . . 212 TYR CB . 26848 1 1020 . 1 1 224 224 TYR N N 15 129.447 0.050 . 1 . . . . 212 TYR N . 26848 1 1021 . 1 1 225 225 LYS H H 1 8.453 0.005 . 1 . . . . 213 LYS HN . 26848 1 1022 . 1 1 225 225 LYS C C 13 173.660 0.050 . 1 . . . . 213 LYS C . 26848 1 1023 . 1 1 225 225 LYS CA C 13 52.735 0.050 . 1 . . . . 213 LYS CA . 26848 1 1024 . 1 1 225 225 LYS CB C 13 28.909 0.050 . 1 . . . . 213 LYS CB . 26848 1 1025 . 1 1 225 225 LYS N N 15 126.873 0.050 . 1 . . . . 213 LYS N . 26848 1 1026 . 1 1 227 227 PRO C C 13 175.203 0.050 . 1 . . . . 215 PRO C . 26848 1 1027 . 1 1 227 227 PRO CA C 13 60.139 0.050 . 1 . . . . 215 PRO CA . 26848 1 1028 . 1 1 227 227 PRO CB C 13 28.531 0.050 . 1 . . . . 215 PRO CB . 26848 1 1029 . 1 1 228 228 GLY H H 1 8.315 0.005 . 1 . . . . 216 GLY HN . 26848 1 1030 . 1 1 228 228 GLY C C 13 171.572 0.050 . 1 . . . . 216 GLY C . 26848 1 1031 . 1 1 228 228 GLY CA C 13 42.147 0.050 . 1 . . . . 216 GLY CA . 26848 1 1032 . 1 1 228 228 GLY N N 15 109.765 0.050 . 1 . . . . 216 GLY N . 26848 1 1033 . 1 1 229 229 SER H H 1 8.000 0.005 . 1 . . . . 217 SER HN . 26848 1 1034 . 1 1 229 229 SER C C 13 171.988 0.050 . 1 . . . . 217 SER C . 26848 1 1035 . 1 1 229 229 SER CA C 13 55.154 0.050 . 1 . . . . 217 SER CA . 26848 1 1036 . 1 1 229 229 SER CB C 13 60.487 0.050 . 1 . . . . 217 SER CB . 26848 1 1037 . 1 1 229 229 SER N N 15 115.588 0.050 . 1 . . . . 217 SER N . 26848 1 1038 . 1 1 230 230 GLU H H 1 8.398 0.005 . 1 . . . . 218 GLU HN . 26848 1 1039 . 1 1 230 230 GLU C C 13 173.480 0.050 . 1 . . . . 218 GLU C . 26848 1 1040 . 1 1 230 230 GLU CA C 13 53.498 0.050 . 1 . . . . 218 GLU CA . 26848 1 1041 . 1 1 230 230 GLU CB C 13 26.506 0.050 . 1 . . . . 218 GLU CB . 26848 1 1042 . 1 1 230 230 GLU N N 15 123.041 0.050 . 1 . . . . 218 GLU N . 26848 1 1043 . 1 1 231 231 ALA H H 1 8.107 0.005 . 1 . . . . 219 ALA HN . 26848 1 1044 . 1 1 231 231 ALA C C 13 175.068 0.050 . 1 . . . . 219 ALA C . 26848 1 1045 . 1 1 231 231 ALA CA C 13 49.318 0.050 . 1 . . . . 219 ALA CA . 26848 1 1046 . 1 1 231 231 ALA CB C 13 15.902 0.050 . 1 . . . . 219 ALA CB . 26848 1 1047 . 1 1 231 231 ALA N N 15 125.103 0.050 . 1 . . . . 219 ALA N . 26848 1 1048 . 1 1 232 232 GLY H H 1 7.966 0.005 . 1 . . . . 220 GLY HN . 26848 1 1049 . 1 1 232 232 GLY C C 13 168.175 0.050 . 1 . . . . 220 GLY C . 26848 1 1050 . 1 1 232 232 GLY CA C 13 41.266 0.050 . 1 . . . . 220 GLY CA . 26848 1 1051 . 1 1 232 232 GLY N N 15 109.143 0.050 . 1 . . . . 220 GLY N . 26848 1 stop_ save_