data_26851 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26851 _Entry.Title ; 1H, 15N, 13C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin ; _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.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '1H, 15N, 13C backbone assignments for human catechol O-methyltransferase in complex with Sinefungin 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. . . 26851 2 Sylwia Czarnota . . . . 26851 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26851 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26851 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 639 26851 '15N chemical shifts' 204 26851 '1H chemical shifts' 204 26851 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-05-22 . original BMRB . 26851 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26848 'COMT monomer, SAM, DNC, Mg' 26851 PDB 3BWM 'BMRB Entry Tracking System' 26851 PDB 3BWY 'BMRB Entry Tracking System' 26851 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26851 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acscatal.9b00174 _Citation.PubMed_ID 31080692 _Citation.Full_citation . _Citation.Title ; Equatorial Active Site Compaction and Electrostatic Reorganization in Catechol- ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Catal.' _Citation.Journal_name_full 'ACS catalysis' _Citation.Journal_volume 9 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2155-5435 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4394 _Citation.Page_last 4401 _Citation.Year 2019 _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 S. . . . 26851 1 2 Linus Johannissen L. O. . . 26851 1 3 Nicola Baxter N. J. . . 26851 1 4 Felix Rummel F. . . . 26851 1 5 Alex Wilson A. L. . . 26851 1 6 Matthew Cliff M. J. . . 26851 1 7 Colin Levy C. W. . . 26851 1 8 Nigel Scrutton N. S. . . 26851 1 9 Jonathan Waltho J. P. . . 26851 1 10 Sam Hay S. . . . 26851 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID S-adenosyl-L-methionine 26851 1 Sinefungin 26851 1 'backbone resonance assignment' 26851 1 enzyme 26851 1 'transverse relaxation optimized spectroscopy' 26851 1 'triple labelled protein' 26851 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26851 _Assembly.ID 1 _Assembly.Name 'COMT monomer, Sinefungin, 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, Sinefungin 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 . 26851 1 2 Sinefungin 2 $entity_SFG A . no native no no . ligand . 26851 1 3 DNC 3 $entity_DNC A . no native no no . ligand . 26851 1 4 Mg 4 $entity_MG A . no native no no . 'magnesium ion, cofactor' . 26851 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_COMT _Entity.Sf_category entity _Entity.Sf_framecode COMT _Entity.Entry_ID 26851 _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 . _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' 26851 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 . 26851 1 2 -10 HIS . 26851 1 3 -9 HIS . 26851 1 4 -8 HIS . 26851 1 5 -7 HIS . 26851 1 6 -6 HIS . 26851 1 7 -5 HIS . 26851 1 8 -4 GLU . 26851 1 9 -3 ASN . 26851 1 10 -2 LEU . 26851 1 11 -1 TYR . 26851 1 12 0 PHE . 26851 1 13 1 GLN . 26851 1 14 2 GLY . 26851 1 15 3 ASP . 26851 1 16 4 THR . 26851 1 17 5 LYS . 26851 1 18 6 GLU . 26851 1 19 7 GLN . 26851 1 20 8 ARG . 26851 1 21 9 ILE . 26851 1 22 10 LEU . 26851 1 23 11 ASN . 26851 1 24 12 HIS . 26851 1 25 13 VAL . 26851 1 26 14 LEU . 26851 1 27 15 GLN . 26851 1 28 16 HIS . 26851 1 29 17 ALA . 26851 1 30 18 GLU . 26851 1 31 19 PRO . 26851 1 32 20 GLY . 26851 1 33 21 ASN . 26851 1 34 22 ALA . 26851 1 35 23 GLN . 26851 1 36 24 SER . 26851 1 37 25 VAL . 26851 1 38 26 LEU . 26851 1 39 27 GLU . 26851 1 40 28 ALA . 26851 1 41 29 ILE . 26851 1 42 30 ASP . 26851 1 43 31 THR . 26851 1 44 32 TYR . 26851 1 45 33 CYS . 26851 1 46 34 GLU . 26851 1 47 35 GLN . 26851 1 48 36 LYS . 26851 1 49 37 GLU . 26851 1 50 38 TRP . 26851 1 51 39 ALA . 26851 1 52 40 MET . 26851 1 53 41 ASN . 26851 1 54 42 VAL . 26851 1 55 43 GLY . 26851 1 56 44 ASP . 26851 1 57 45 LYS . 26851 1 58 46 LYS . 26851 1 59 47 GLY . 26851 1 60 48 LYS . 26851 1 61 49 ILE . 26851 1 62 50 VAL . 26851 1 63 51 ASP . 26851 1 64 52 ALA . 26851 1 65 53 VAL . 26851 1 66 54 ILE . 26851 1 67 55 GLN . 26851 1 68 56 GLU . 26851 1 69 57 HIS . 26851 1 70 58 GLN . 26851 1 71 59 PRO . 26851 1 72 60 SER . 26851 1 73 61 VAL . 26851 1 74 62 LEU . 26851 1 75 63 LEU . 26851 1 76 64 GLU . 26851 1 77 65 LEU . 26851 1 78 66 GLY . 26851 1 79 67 ALA . 26851 1 80 68 TYR . 26851 1 81 69 CYS . 26851 1 82 70 GLY . 26851 1 83 71 TYR . 26851 1 84 72 SER . 26851 1 85 73 ALA . 26851 1 86 74 VAL . 26851 1 87 75 ARG . 26851 1 88 76 MET . 26851 1 89 77 ALA . 26851 1 90 78 ARG . 26851 1 91 79 LEU . 26851 1 92 80 LEU . 26851 1 93 81 SER . 26851 1 94 82 PRO . 26851 1 95 83 GLY . 26851 1 96 84 ALA . 26851 1 97 85 ARG . 26851 1 98 86 LEU . 26851 1 99 87 ILE . 26851 1 100 88 THR . 26851 1 101 89 ILE . 26851 1 102 90 GLU . 26851 1 103 91 ILE . 26851 1 104 92 ASN . 26851 1 105 93 PRO . 26851 1 106 94 ASP . 26851 1 107 95 CYS . 26851 1 108 96 ALA . 26851 1 109 97 ALA . 26851 1 110 98 ILE . 26851 1 111 99 THR . 26851 1 112 100 GLN . 26851 1 113 101 ARG . 26851 1 114 102 MET . 26851 1 115 103 VAL . 26851 1 116 104 ASP . 26851 1 117 105 PHE . 26851 1 118 106 ALA . 26851 1 119 107 GLY . 26851 1 120 108 VAL . 26851 1 121 109 LYS . 26851 1 122 110 ASP . 26851 1 123 111 LYS . 26851 1 124 112 VAL . 26851 1 125 113 THR . 26851 1 126 114 LEU . 26851 1 127 115 VAL . 26851 1 128 116 VAL . 26851 1 129 117 GLY . 26851 1 130 118 ALA . 26851 1 131 119 SER . 26851 1 132 120 GLN . 26851 1 133 121 ASP . 26851 1 134 122 ILE . 26851 1 135 123 ILE . 26851 1 136 124 PRO . 26851 1 137 125 GLN . 26851 1 138 126 LEU . 26851 1 139 127 LYS . 26851 1 140 128 LYS . 26851 1 141 129 LYS . 26851 1 142 130 TYR . 26851 1 143 131 ASP . 26851 1 144 132 VAL . 26851 1 145 133 ASP . 26851 1 146 134 THR . 26851 1 147 135 LEU . 26851 1 148 136 ASP . 26851 1 149 137 MET . 26851 1 150 138 VAL . 26851 1 151 139 PHE . 26851 1 152 140 LEU . 26851 1 153 141 ASP . 26851 1 154 142 HIS . 26851 1 155 143 TRP . 26851 1 156 144 LYS . 26851 1 157 145 ASP . 26851 1 158 146 ARG . 26851 1 159 147 TYR . 26851 1 160 148 LEU . 26851 1 161 149 PRO . 26851 1 162 150 ASP . 26851 1 163 151 THR . 26851 1 164 152 LEU . 26851 1 165 153 LEU . 26851 1 166 154 LEU . 26851 1 167 155 GLU . 26851 1 168 156 GLU . 26851 1 169 157 CYS . 26851 1 170 158 GLY . 26851 1 171 159 LEU . 26851 1 172 160 LEU . 26851 1 173 161 ARG . 26851 1 174 162 LYS . 26851 1 175 163 GLY . 26851 1 176 164 THR . 26851 1 177 165 VAL . 26851 1 178 166 LEU . 26851 1 179 167 LEU . 26851 1 180 168 ALA . 26851 1 181 169 ASP . 26851 1 182 170 ASN . 26851 1 183 171 VAL . 26851 1 184 172 ILE . 26851 1 185 173 CYS . 26851 1 186 174 PRO . 26851 1 187 175 GLY . 26851 1 188 176 ALA . 26851 1 189 177 PRO . 26851 1 190 178 ASP . 26851 1 191 179 PHE . 26851 1 192 180 LEU . 26851 1 193 181 ALA . 26851 1 194 182 HIS . 26851 1 195 183 VAL . 26851 1 196 184 ARG . 26851 1 197 185 GLY . 26851 1 198 186 SER . 26851 1 199 187 SER . 26851 1 200 188 CYS . 26851 1 201 189 PHE . 26851 1 202 190 GLU . 26851 1 203 191 CYS . 26851 1 204 192 THR . 26851 1 205 193 HIS . 26851 1 206 194 TYR . 26851 1 207 195 GLN . 26851 1 208 196 SER . 26851 1 209 197 PHE . 26851 1 210 198 LEU . 26851 1 211 199 GLU . 26851 1 212 200 TYR . 26851 1 213 201 ARG . 26851 1 214 202 GLU . 26851 1 215 203 VAL . 26851 1 216 204 VAL . 26851 1 217 205 ASP . 26851 1 218 206 GLY . 26851 1 219 207 LEU . 26851 1 220 208 GLU . 26851 1 221 209 LYS . 26851 1 222 210 ALA . 26851 1 223 211 ILE . 26851 1 224 212 TYR . 26851 1 225 213 LYS . 26851 1 226 214 GLY . 26851 1 227 215 PRO . 26851 1 228 216 GLY . 26851 1 229 217 SER . 26851 1 230 218 GLU . 26851 1 231 219 ALA . 26851 1 232 220 GLY . 26851 1 233 221 PRO . 26851 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 26851 1 . HIS 2 2 26851 1 . HIS 3 3 26851 1 . HIS 4 4 26851 1 . HIS 5 5 26851 1 . HIS 6 6 26851 1 . HIS 7 7 26851 1 . GLU 8 8 26851 1 . ASN 9 9 26851 1 . LEU 10 10 26851 1 . TYR 11 11 26851 1 . PHE 12 12 26851 1 . GLN 13 13 26851 1 . GLY 14 14 26851 1 . ASP 15 15 26851 1 . THR 16 16 26851 1 . LYS 17 17 26851 1 . GLU 18 18 26851 1 . GLN 19 19 26851 1 . ARG 20 20 26851 1 . ILE 21 21 26851 1 . LEU 22 22 26851 1 . ASN 23 23 26851 1 . HIS 24 24 26851 1 . VAL 25 25 26851 1 . LEU 26 26 26851 1 . GLN 27 27 26851 1 . HIS 28 28 26851 1 . ALA 29 29 26851 1 . GLU 30 30 26851 1 . PRO 31 31 26851 1 . GLY 32 32 26851 1 . ASN 33 33 26851 1 . ALA 34 34 26851 1 . GLN 35 35 26851 1 . SER 36 36 26851 1 . VAL 37 37 26851 1 . LEU 38 38 26851 1 . GLU 39 39 26851 1 . ALA 40 40 26851 1 . ILE 41 41 26851 1 . ASP 42 42 26851 1 . THR 43 43 26851 1 . TYR 44 44 26851 1 . CYS 45 45 26851 1 . GLU 46 46 26851 1 . GLN 47 47 26851 1 . LYS 48 48 26851 1 . GLU 49 49 26851 1 . TRP 50 50 26851 1 . ALA 51 51 26851 1 . MET 52 52 26851 1 . ASN 53 53 26851 1 . VAL 54 54 26851 1 . GLY 55 55 26851 1 . ASP 56 56 26851 1 . LYS 57 57 26851 1 . LYS 58 58 26851 1 . GLY 59 59 26851 1 . LYS 60 60 26851 1 . ILE 61 61 26851 1 . VAL 62 62 26851 1 . ASP 63 63 26851 1 . ALA 64 64 26851 1 . VAL 65 65 26851 1 . ILE 66 66 26851 1 . GLN 67 67 26851 1 . GLU 68 68 26851 1 . HIS 69 69 26851 1 . GLN 70 70 26851 1 . PRO 71 71 26851 1 . SER 72 72 26851 1 . VAL 73 73 26851 1 . LEU 74 74 26851 1 . LEU 75 75 26851 1 . GLU 76 76 26851 1 . LEU 77 77 26851 1 . GLY 78 78 26851 1 . ALA 79 79 26851 1 . TYR 80 80 26851 1 . CYS 81 81 26851 1 . GLY 82 82 26851 1 . TYR 83 83 26851 1 . SER 84 84 26851 1 . ALA 85 85 26851 1 . VAL 86 86 26851 1 . ARG 87 87 26851 1 . MET 88 88 26851 1 . ALA 89 89 26851 1 . ARG 90 90 26851 1 . LEU 91 91 26851 1 . LEU 92 92 26851 1 . SER 93 93 26851 1 . PRO 94 94 26851 1 . GLY 95 95 26851 1 . ALA 96 96 26851 1 . ARG 97 97 26851 1 . LEU 98 98 26851 1 . ILE 99 99 26851 1 . THR 100 100 26851 1 . ILE 101 101 26851 1 . GLU 102 102 26851 1 . ILE 103 103 26851 1 . ASN 104 104 26851 1 . PRO 105 105 26851 1 . ASP 106 106 26851 1 . CYS 107 107 26851 1 . ALA 108 108 26851 1 . ALA 109 109 26851 1 . ILE 110 110 26851 1 . THR 111 111 26851 1 . GLN 112 112 26851 1 . ARG 113 113 26851 1 . MET 114 114 26851 1 . VAL 115 115 26851 1 . ASP 116 116 26851 1 . PHE 117 117 26851 1 . ALA 118 118 26851 1 . GLY 119 119 26851 1 . VAL 120 120 26851 1 . LYS 121 121 26851 1 . ASP 122 122 26851 1 . LYS 123 123 26851 1 . VAL 124 124 26851 1 . THR 125 125 26851 1 . LEU 126 126 26851 1 . VAL 127 127 26851 1 . VAL 128 128 26851 1 . GLY 129 129 26851 1 . ALA 130 130 26851 1 . SER 131 131 26851 1 . GLN 132 132 26851 1 . ASP 133 133 26851 1 . ILE 134 134 26851 1 . ILE 135 135 26851 1 . PRO 136 136 26851 1 . GLN 137 137 26851 1 . LEU 138 138 26851 1 . LYS 139 139 26851 1 . LYS 140 140 26851 1 . LYS 141 141 26851 1 . TYR 142 142 26851 1 . ASP 143 143 26851 1 . VAL 144 144 26851 1 . ASP 145 145 26851 1 . THR 146 146 26851 1 . LEU 147 147 26851 1 . ASP 148 148 26851 1 . MET 149 149 26851 1 . VAL 150 150 26851 1 . PHE 151 151 26851 1 . LEU 152 152 26851 1 . ASP 153 153 26851 1 . HIS 154 154 26851 1 . TRP 155 155 26851 1 . LYS 156 156 26851 1 . ASP 157 157 26851 1 . ARG 158 158 26851 1 . TYR 159 159 26851 1 . LEU 160 160 26851 1 . PRO 161 161 26851 1 . ASP 162 162 26851 1 . THR 163 163 26851 1 . LEU 164 164 26851 1 . LEU 165 165 26851 1 . LEU 166 166 26851 1 . GLU 167 167 26851 1 . GLU 168 168 26851 1 . CYS 169 169 26851 1 . GLY 170 170 26851 1 . LEU 171 171 26851 1 . LEU 172 172 26851 1 . ARG 173 173 26851 1 . LYS 174 174 26851 1 . GLY 175 175 26851 1 . THR 176 176 26851 1 . VAL 177 177 26851 1 . LEU 178 178 26851 1 . LEU 179 179 26851 1 . ALA 180 180 26851 1 . ASP 181 181 26851 1 . ASN 182 182 26851 1 . VAL 183 183 26851 1 . ILE 184 184 26851 1 . CYS 185 185 26851 1 . PRO 186 186 26851 1 . GLY 187 187 26851 1 . ALA 188 188 26851 1 . PRO 189 189 26851 1 . ASP 190 190 26851 1 . PHE 191 191 26851 1 . LEU 192 192 26851 1 . ALA 193 193 26851 1 . HIS 194 194 26851 1 . VAL 195 195 26851 1 . ARG 196 196 26851 1 . GLY 197 197 26851 1 . SER 198 198 26851 1 . SER 199 199 26851 1 . CYS 200 200 26851 1 . PHE 201 201 26851 1 . GLU 202 202 26851 1 . CYS 203 203 26851 1 . THR 204 204 26851 1 . HIS 205 205 26851 1 . TYR 206 206 26851 1 . GLN 207 207 26851 1 . SER 208 208 26851 1 . PHE 209 209 26851 1 . LEU 210 210 26851 1 . GLU 211 211 26851 1 . TYR 212 212 26851 1 . ARG 213 213 26851 1 . GLU 214 214 26851 1 . VAL 215 215 26851 1 . VAL 216 216 26851 1 . ASP 217 217 26851 1 . GLY 218 218 26851 1 . LEU 219 219 26851 1 . GLU 220 220 26851 1 . LYS 221 221 26851 1 . ALA 222 222 26851 1 . ILE 223 223 26851 1 . TYR 224 224 26851 1 . LYS 225 225 26851 1 . GLY 226 226 26851 1 . PRO 227 227 26851 1 . GLY 228 228 26851 1 . SER 229 229 26851 1 . GLU 230 230 26851 1 . ALA 231 231 26851 1 . GLY 232 232 26851 1 . PRO 233 233 26851 1 stop_ save_ save_entity_SFG _Entity.Sf_category entity _Entity.Sf_framecode entity_SFG _Entity.Entry_ID 26851 _Entity.ID 2 _Entity.BMRB_code SFG _Entity.Name SINEFUNGIN _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 381.387 _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 SINEFUNGIN BMRB 26851 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID SINEFUNGIN BMRB 26851 2 SFG 'Three letter code' 26851 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 SFG $chem_comp_SFG 26851 2 stop_ save_ save_entity_DNC _Entity.Sf_category entity _Entity.Sf_framecode entity_DNC _Entity.Entry_ID 26851 _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 26851 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 26851 3 DNC 'Three letter code' 26851 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 26851 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 26851 _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 26851 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 26851 4 MG 'Three letter code' 26851 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 26851 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 26851 _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 . 26851 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 26851 _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 . . . 26851 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SFG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SFG _Chem_comp.Entry_ID 26851 _Chem_comp.ID SFG _Chem_comp.Provenance PDB _Chem_comp.Name SINEFUNGIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SFG _Chem_comp.PDB_code SFG _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 SFG _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/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 ADENOSYL-ORNITHINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H23 N7 O5' _Chem_comp.Formula_weight 381.387 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AQJ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1 ; InChI InChI 1.03 26851 SFG LMXOHSDXUQEUSF-YECHIGJVSA-N InChIKey InChI 1.03 26851 SFG N[C@@H](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 3.370 26851 SFG N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.370 26851 SFG O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 12.01 26851 SFG c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 26851 SFG c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 26851 SFG 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,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]hexanoic acid (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 12.01 26851 SFG '(2S,5S)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]-2,5-bis(azanyl)hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 26851 SFG 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 . . . . 6.853 . 40.335 . 42.914 . 6.756 0.396 0.788 1 . 26851 SFG CA CA CA CA . C . . S 0 . . . 1 no no . . . . 5.850 . 39.641 . 42.119 . 5.956 -0.819 0.584 2 . 26851 SFG C C C C . C . . N 0 . . . 1 no no . . . . 5.607 . 40.397 . 40.805 . 6.780 -1.846 -0.151 3 . 26851 SFG O O O O . O . . N 0 . . . 1 no no . . . . 6.196 . 41.482 . 40.631 . 7.751 -1.502 -0.782 4 . 26851 SFG OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 4.840 . 39.903 . 39.956 . 6.434 -3.142 -0.104 5 . 26851 SFG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.546 . 39.512 . 42.915 . 4.713 -0.478 -0.240 6 . 26851 SFG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 3.613 . 38.444 . 42.387 . 3.815 0.468 0.559 7 . 26851 SFG CD CD CD CD . C . . S 0 . . . 1 no no . . . . 2.156 . 38.562 . 42.842 . 2.572 0.809 -0.265 8 . 26851 SFG NE NE NE NE . N . . N 0 . . . 1 no no . . . . 1.987 . 38.008 . 44.217 . 2.969 1.567 -1.460 9 . 26851 SFG C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 1.323 . 37.793 . 41.814 . 1.616 1.654 0.579 10 . 26851 SFG C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -0.126 . 37.439 . 42.111 . 0.320 1.890 -0.199 11 . 26851 SFG O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -0.816 . 38.542 . 42.735 . -0.379 0.646 -0.374 12 . 26851 SFG C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -0.865 . 37.095 . 40.826 . -0.607 2.829 0.598 13 . 26851 SFG O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -1.517 . 35.823 . 40.969 . -0.882 4.014 -0.151 14 . 26851 SFG C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . -1.892 . 38.182 . 40.666 . -1.900 2.003 0.799 15 . 26851 SFG O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . -3.117 . 37.646 . 40.170 . -3.059 2.820 0.622 16 . 26851 SFG C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -2.066 . 38.741 . 42.059 . -1.790 0.946 -0.330 17 . 26851 SFG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -2.442 . 40.162 . 42.027 . -2.562 -0.252 0.009 18 . 26851 SFG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -2.081 . 41.132 . 41.158 . -2.100 -1.347 0.676 19 . 26851 SFG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -2.630 . 42.289 . 41.312 . -3.053 -2.224 0.804 20 . 26851 SFG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.453 . 42.078 . 42.412 . -4.184 -1.749 0.229 21 . 26851 SFG C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -4.398 . 42.878 . 43.036 . -5.490 -2.240 0.064 22 . 26851 SFG N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -4.614 . 44.136 . 42.687 . -5.846 -3.485 0.552 23 . 26851 SFG N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -5.122 . 42.327 . 44.025 . -6.376 -1.481 -0.572 24 . 26851 SFG C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -4.905 . 41.062 . 44.354 . -6.046 -0.292 -1.042 25 . 26851 SFG N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -4.046 . 40.202 . 43.839 . -4.835 0.208 -0.911 26 . 26851 SFG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.339 . 40.783 . 42.858 . -3.884 -0.476 -0.283 27 . 26851 SFG HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 7.006 . 39.837 . 43.768 . 7.050 0.787 -0.094 28 . 26851 SFG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.709 . 40.385 . 42.400 . 6.249 1.075 1.335 29 . 26851 SFG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 6.215 . 38.631 . 41.880 . 5.652 -1.221 1.550 30 . 26851 SFG HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 4.794 . 40.476 . 39.199 . 6.992 -3.763 -0.590 31 . 26851 SFG HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 4.804 . 39.257 . 43.953 . 5.014 0.005 -1.170 32 . 26851 SFG HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 4.021 . 40.477 . 42.868 . 4.165 -1.393 -0.468 33 . 26851 SFG HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 3.624 . 38.508 . 41.289 . 3.513 -0.015 1.488 34 . 26851 SFG HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 3.991 . 37.472 . 42.735 . 4.363 1.383 0.786 35 . 26851 SFG HD HD HD HD . H . . N 0 . . . 1 no no . . . . 1.831 . 39.612 . 42.894 . 2.073 -0.111 -0.568 36 . 26851 SFG HNE1 HNE1 HNE1 HNE1 . H . . N 0 . . . 0 no no . . . . 1.031 . 38.094 . 44.496 . 2.174 1.748 -2.054 37 . 26851 SFG HNE2 HNE2 HNE2 HNE2 . H . . N 0 . . . 0 no no . . . . 2.250 . 37.043 . 44.222 . 3.434 2.425 -1.206 38 . 26851 SFG H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . 1.303 . 38.419 . 40.910 . 1.391 1.129 1.508 39 . 26851 SFG H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . 1.843 . 36.836 . 41.657 . 2.082 2.612 0.807 40 . 26851 SFG H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -0.114 . 36.575 . 42.792 . 0.547 2.328 -1.172 41 . 26851 SFG H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -0.191 . 37.029 . 39.959 . -0.159 3.081 1.559 42 . 26851 SFG HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . -1.978 . 35.611 . 40.166 . -1.461 4.641 0.303 43 . 26851 SFG H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -1.584 . 38.954 . 39.945 . -1.909 1.526 1.779 44 . 26851 SFG HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . -3.754 . 38.345 . 40.075 . -3.125 3.551 1.251 45 . 26851 SFG H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -2.883 . 38.229 . 42.588 . -2.124 1.364 -1.280 46 . 26851 SFG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -1.365 . 40.947 . 40.371 . -1.092 -1.469 1.044 47 . 26851 SFG HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 no no . . . . -5.341 . 44.520 . 43.256 . -5.190 -4.030 1.015 48 . 26851 SFG HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 no no . . . . -3.776 . 44.666 . 42.815 . -6.751 -3.813 0.432 49 . 26851 SFG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -5.518 . 40.680 . 45.157 . -6.797 0.293 -1.553 50 . 26851 SFG 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 . 26851 SFG 2 . SING N HN1 no N 2 . 26851 SFG 3 . SING N HN2 no N 3 . 26851 SFG 4 . SING CA C no N 4 . 26851 SFG 5 . SING CA CB no N 5 . 26851 SFG 6 . SING CA HA no N 6 . 26851 SFG 7 . DOUB C O no N 7 . 26851 SFG 8 . SING C OXT no N 8 . 26851 SFG 9 . SING OXT HXT no N 9 . 26851 SFG 10 . SING CB CG no N 10 . 26851 SFG 11 . SING CB HB1 no N 11 . 26851 SFG 12 . SING CB HB2 no N 12 . 26851 SFG 13 . SING CG CD no N 13 . 26851 SFG 14 . SING CG HG1 no N 14 . 26851 SFG 15 . SING CG HG2 no N 15 . 26851 SFG 16 . SING CD NE no N 16 . 26851 SFG 17 . SING CD C5' no N 17 . 26851 SFG 18 . SING CD HD no N 18 . 26851 SFG 19 . SING NE HNE1 no N 19 . 26851 SFG 20 . SING NE HNE2 no N 20 . 26851 SFG 21 . SING C5' C4' no N 21 . 26851 SFG 22 . SING C5' H5'1 no N 22 . 26851 SFG 23 . SING C5' H5'2 no N 23 . 26851 SFG 24 . SING C4' O4' no N 24 . 26851 SFG 25 . SING C4' C3' no N 25 . 26851 SFG 26 . SING C4' H4' no N 26 . 26851 SFG 27 . SING O4' C1' no N 27 . 26851 SFG 28 . SING C3' O3' no N 28 . 26851 SFG 29 . SING C3' C2' no N 29 . 26851 SFG 30 . SING C3' H3' no N 30 . 26851 SFG 31 . SING O3' HO3' no N 31 . 26851 SFG 32 . SING C2' O2' no N 32 . 26851 SFG 33 . SING C2' C1' no N 33 . 26851 SFG 34 . SING C2' H2' no N 34 . 26851 SFG 35 . SING O2' HO2' no N 35 . 26851 SFG 36 . SING C1' N9 no N 36 . 26851 SFG 37 . SING C1' H1' no N 37 . 26851 SFG 38 . SING N9 C8 yes N 38 . 26851 SFG 39 . SING N9 C4 yes N 39 . 26851 SFG 40 . DOUB C8 N7 yes N 40 . 26851 SFG 41 . SING C8 H8 no N 41 . 26851 SFG 42 . SING N7 C5 yes N 42 . 26851 SFG 43 . SING C5 C6 yes N 43 . 26851 SFG 44 . DOUB C5 C4 yes N 44 . 26851 SFG 45 . SING C6 N6 no N 45 . 26851 SFG 46 . DOUB C6 N1 yes N 46 . 26851 SFG 47 . SING N6 HN61 no N 47 . 26851 SFG 48 . SING N6 HN62 no N 48 . 26851 SFG 49 . SING N1 C2 yes N 49 . 26851 SFG 50 . DOUB C2 N3 yes N 50 . 26851 SFG 51 . SING C2 H2 no N 51 . 26851 SFG 52 . SING N3 C4 yes N 52 . 26851 SFG stop_ save_ save_chem_comp_DNC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNC _Chem_comp.Entry_ID 26851 _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.Atom_nomenclature_source . _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 26851 DNC Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O SMILES CACTVS 3.341 26851 DNC Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.341 26851 DNC VDCDWNDTNSWDFJ-UHFFFAOYSA-N InChIKey InChI 1.03 26851 DNC [O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O SMILES ACDLabs 10.04 26851 DNC c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 26851 DNC c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26851 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 26851 DNC 3,5-dinitrobenzene-1,2-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26851 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 . 26851 DNC O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -25.165 . 63.163 . 50.302 . 3.148 0.007 -0.275 2 . 26851 DNC C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -23.937 . 61.119 . 49.856 . 0.938 0.004 -1.173 3 . 26851 DNC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -23.012 . 61.839 . 49.186 . 1.440 0.003 -2.429 4 . 26851 DNC C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -23.860 . 59.676 . 50.021 . -0.461 -0.004 -0.971 5 . 26851 DNC N1 N1 N1 N1 . N . . N 1 . . . 1 no no . . . . -22.791 . 58.799 . 49.430 . -1.294 -0.010 -2.022 6 . 26851 DNC O3 O3 O3 O3 . O . . N -1 . . . 1 no no . . . . -21.867 . 59.210 . 48.746 . -2.499 -0.014 -1.844 7 . 26851 DNC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -22.846 . 57.586 . 49.647 . -0.846 -0.012 -3.154 8 . 26851 DNC C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -24.896 . 59.044 . 50.776 . -0.973 -0.002 0.333 9 . 26851 DNC C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -25.971 . 59.791 . 51.353 . -0.094 0.003 1.423 10 . 26851 DNC N2 N2 N2 N2 . N . . N 1 . . . 1 no no . . . . -27.012 . 59.103 . 52.110 . -0.577 0.004 2.675 11 . 26851 DNC O5 O5 O5 O5 . O . . N -1 . . . 1 no no . . . . -26.944 . 57.923 . 52.263 . 0.187 0.009 3.622 12 . 26851 DNC O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -27.912 . 59.717 . 52.596 . -1.780 0.001 2.863 13 . 26851 DNC C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -26.044 . 61.188 . 51.196 . 1.300 0.007 1.204 14 . 26851 DNC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -25.889 . 63.637 . 50.693 . 3.427 -0.917 -0.314 15 . 26851 DNC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -22.287 . 61.364 . 48.795 . 1.537 0.928 -2.692 16 . 26851 DNC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -24.865 . 57.950 . 50.917 . -2.041 -0.005 0.496 17 . 26851 DNC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -26.872 . 61.759 . 51.647 . 1.976 0.011 2.046 18 . 26851 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 . 26851 DNC 2 . DOUB C1 C2 yes N 2 . 26851 DNC 3 . SING C1 C6 yes N 3 . 26851 DNC 4 . SING O1 HO1 no N 4 . 26851 DNC 5 . SING C2 O2 no N 5 . 26851 DNC 6 . SING C2 C3 yes N 6 . 26851 DNC 7 . SING O2 HO2 no N 7 . 26851 DNC 8 . SING C3 N1 no N 8 . 26851 DNC 9 . DOUB C3 C4 yes N 9 . 26851 DNC 10 . SING N1 O3 no N 10 . 26851 DNC 11 . DOUB N1 O4 no N 11 . 26851 DNC 12 . SING C4 C5 yes N 12 . 26851 DNC 13 . SING C4 H4 no N 13 . 26851 DNC 14 . SING C5 N2 no N 14 . 26851 DNC 15 . DOUB C5 C6 yes N 15 . 26851 DNC 16 . SING N2 O5 no N 16 . 26851 DNC 17 . DOUB N2 O6 no N 17 . 26851 DNC 18 . SING C6 H6 no N 18 . 26851 DNC stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 26851 _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.Atom_nomenclature_source . _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 26851 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 26851 MG [Mg++] SMILES CACTVS 3.341 26851 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 26851 MG [Mg+2] SMILES ACDLabs 10.04 26851 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 26851 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26851 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 26851 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26851 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 . 26851 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26851 _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 . . . . 26851 1 2 Sinefungin 'natural abundance' . . 2 $entity_SFG . . 5 . . mM . . . . 26851 1 3 DNC 'natural abundance' . . 3 $entity_DNC . . 5 . . mM . . . . 26851 1 4 MG 'natural abundance' . . 4 $entity_MG . . 2.5 . . mM . . . . 26851 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 26851 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26851 1 7 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 26851 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26851 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26851 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 26851 _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 26851 1 pH 7.5 . pH 26851 1 pressure 1 . atm 26851 1 temperature 298 . K 26851 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26851 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26851 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26851 1 processing 26851 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 26851 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 26851 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26851 2 'peak picking' 26851 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 26851 _Software.ID 3 _Software.Type . _Software.Name CCPN_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26851 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26851 3 'peak picking' 26851 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 26851 _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 26851 _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' . . 26851 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 26851 _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 . . . . . . . . . . . . . . . . 26851 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26851 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26851 1 4 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26851 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26851 1 6 '3D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26851 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26851 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 26851 _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 . . . . . 26851 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26851 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26851 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 26851 _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' . . . 26851 1 2 '3D HNCA' . . . 26851 1 3 '3D HNCACB' . . . 26851 1 4 '3D HN(CO)CACB' . . . 26851 1 5 '3D HN(CA)CO' . . . 26851 1 6 '3D 1H-15N TROSY' . . . 26851 1 7 '3D HN(CO)CA' . . . 26851 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 . . 26851 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 ASN C C 13 172.361 0.050 . 1 . . . . . -3 ASN C . 26851 1 2 . 1 1 9 9 ASN CA C 13 50.129 0.050 . 1 . . . . . -3 ASN CA . 26851 1 3 . 1 1 9 9 ASN CB C 13 35.422 0.050 . 1 . . . . . -3 ASN CB . 26851 1 4 . 1 1 10 10 LEU H H 1 7.904 0.005 . 1 . . . . . -2 LEU HN . 26851 1 5 . 1 1 10 10 LEU C C 13 174.128 0.050 . 1 . . . . . -2 LEU C . 26851 1 6 . 1 1 10 10 LEU CA C 13 52.313 0.050 . 1 . . . . . -2 LEU CA . 26851 1 7 . 1 1 10 10 LEU CB C 13 38.455 0.050 . 1 . . . . . -2 LEU CB . 26851 1 8 . 1 1 10 10 LEU N N 15 122.364 0.050 . 1 . . . . . -2 LEU N . 26851 1 9 . 1 1 11 11 TYR H H 1 7.776 0.005 . 1 . . . . . -1 TYR HN . 26851 1 10 . 1 1 11 11 TYR C C 13 172.919 0.050 . 1 . . . . . -1 TYR C . 26851 1 11 . 1 1 11 11 TYR CA C 13 54.660 0.050 . 1 . . . . . -1 TYR CA . 26851 1 12 . 1 1 11 11 TYR CB C 13 35.031 0.050 . 1 . . . . . -1 TYR CB . 26851 1 13 . 1 1 11 11 TYR N N 15 119.595 0.050 . 1 . . . . . -1 TYR N . 26851 1 14 . 1 1 12 12 PHE H H 1 7.986 0.005 . 1 . . . . . 0 PHE HN . 26851 1 15 . 1 1 12 12 PHE C C 13 172.807 0.050 . 1 . . . . . 0 PHE C . 26851 1 16 . 1 1 12 12 PHE CA C 13 54.459 0.050 . 1 . . . . . 0 PHE CA . 26851 1 17 . 1 1 12 12 PHE CB C 13 36.050 0.050 . 1 . . . . . 0 PHE CB . 26851 1 18 . 1 1 12 12 PHE N N 15 121.515 0.050 . 1 . . . . . 0 PHE N . 26851 1 19 . 1 1 13 13 GLN H H 1 8.218 0.005 . 1 . . . . . 1 GLN HN . 26851 1 20 . 1 1 13 13 GLN C C 13 173.405 0.050 . 1 . . . . . 1 GLN C . 26851 1 21 . 1 1 13 13 GLN CA C 13 53.846 0.050 . 1 . . . . . 1 GLN CA . 26851 1 22 . 1 1 13 13 GLN CB C 13 26.544 0.050 . 1 . . . . . 1 GLN CB . 26851 1 23 . 1 1 13 13 GLN N N 15 121.918 0.050 . 1 . . . . . 1 GLN N . 26851 1 24 . 1 1 14 14 GLY H H 1 5.578 0.005 . 1 . . . . . 2 GLY HN . 26851 1 25 . 1 1 14 14 GLY C C 13 171.747 0.050 . 1 . . . . . 2 GLY C . 26851 1 26 . 1 1 14 14 GLY CA C 13 41.485 0.050 . 1 . . . . . 2 GLY CA . 26851 1 27 . 1 1 14 14 GLY N N 15 102.152 0.050 . 1 . . . . . 2 GLY N . 26851 1 28 . 1 1 15 15 ASP C C 13 173.186 0.050 . 1 . . . . . 3 ASP C . 26851 1 29 . 1 1 15 15 ASP CA C 13 51.485 0.050 . 1 . . . . . 3 ASP CA . 26851 1 30 . 1 1 15 15 ASP CB C 13 37.989 0.050 . 1 . . . . . 3 ASP CB . 26851 1 31 . 1 1 16 16 THR H H 1 7.311 0.005 . 1 . . . . . 4 THR HN . 26851 1 32 . 1 1 16 16 THR C C 13 171.999 0.050 . 1 . . . . . 4 THR C . 26851 1 33 . 1 1 16 16 THR CA C 13 55.745 0.050 . 1 . . . . . 4 THR CA . 26851 1 34 . 1 1 16 16 THR CB C 13 69.338 0.050 . 1 . . . . . 4 THR CB . 26851 1 35 . 1 1 16 16 THR N N 15 108.861 0.050 . 1 . . . . . 4 THR N . 26851 1 36 . 1 1 17 17 LYS H H 1 8.887 0.005 . 1 . . . . . 5 LYS HN . 26851 1 37 . 1 1 17 17 LYS C C 13 174.029 0.050 . 1 . . . . . 5 LYS C . 26851 1 38 . 1 1 17 17 LYS CA C 13 56.317 0.050 . 1 . . . . . 5 LYS CA . 26851 1 39 . 1 1 17 17 LYS CB C 13 28.471 0.050 . 1 . . . . . 5 LYS CB . 26851 1 40 . 1 1 17 17 LYS N N 15 123.753 0.050 . 1 . . . . . 5 LYS N . 26851 1 41 . 1 1 18 18 GLU H H 1 7.975 0.005 . 1 . . . . . 6 GLU HN . 26851 1 42 . 1 1 18 18 GLU C C 13 175.060 0.050 . 1 . . . . . 6 GLU C . 26851 1 43 . 1 1 18 18 GLU CA C 13 58.758 0.050 . 1 . . . . . 6 GLU CA . 26851 1 44 . 1 1 18 18 GLU CB C 13 24.267 0.050 . 1 . . . . . 6 GLU CB . 26851 1 45 . 1 1 18 18 GLU N N 15 115.255 0.050 . 1 . . . . . 6 GLU N . 26851 1 46 . 1 1 19 19 GLN H H 1 7.333 0.005 . 1 . . . . . 7 GLN HN . 26851 1 47 . 1 1 19 19 GLN C C 13 175.767 0.050 . 1 . . . . . 7 GLN C . 26851 1 48 . 1 1 19 19 GLN CA C 13 55.358 0.050 . 1 . . . . . 7 GLN CA . 26851 1 49 . 1 1 19 19 GLN CB C 13 25.250 0.050 . 1 . . . . . 7 GLN CB . 26851 1 50 . 1 1 19 19 GLN N N 15 117.277 0.050 . 1 . . . . . 7 GLN N . 26851 1 51 . 1 1 20 20 ARG H H 1 7.948 0.005 . 1 . . . . . 8 ARG HN . 26851 1 52 . 1 1 20 20 ARG C C 13 177.186 0.050 . 1 . . . . . 8 ARG C . 26851 1 53 . 1 1 20 20 ARG CA C 13 57.801 0.050 . 1 . . . . . 8 ARG CA . 26851 1 54 . 1 1 20 20 ARG CB C 13 26.621 0.050 . 1 . . . . . 8 ARG CB . 26851 1 55 . 1 1 20 20 ARG N N 15 119.961 0.050 . 1 . . . . . 8 ARG N . 26851 1 56 . 1 1 21 21 ILE H H 1 8.042 0.005 . 1 . . . . . 9 ILE HN . 26851 1 57 . 1 1 21 21 ILE C C 13 174.579 0.050 . 1 . . . . . 9 ILE C . 26851 1 58 . 1 1 21 21 ILE CA C 13 62.785 0.050 . 1 . . . . . 9 ILE CA . 26851 1 59 . 1 1 21 21 ILE CB C 13 34.291 0.050 . 1 . . . . . 9 ILE CB . 26851 1 60 . 1 1 21 21 ILE N N 15 122.183 0.050 . 1 . . . . . 9 ILE N . 26851 1 61 . 1 1 22 22 LEU H H 1 7.282 0.005 . 1 . . . . . 10 LEU HN . 26851 1 62 . 1 1 22 22 LEU C C 13 174.919 0.050 . 1 . . . . . 10 LEU C . 26851 1 63 . 1 1 22 22 LEU CA C 13 55.126 0.050 . 1 . . . . . 10 LEU CA . 26851 1 64 . 1 1 22 22 LEU CB C 13 36.769 0.050 . 1 . . . . . 10 LEU CB . 26851 1 65 . 1 1 22 22 LEU N N 15 118.766 0.050 . 1 . . . . . 10 LEU N . 26851 1 66 . 1 1 23 23 ASN H H 1 8.590 0.005 . 1 . . . . . 11 ASN HN . 26851 1 67 . 1 1 23 23 ASN C C 13 174.918 0.050 . 1 . . . . . 11 ASN C . 26851 1 68 . 1 1 23 23 ASN CA C 13 52.772 0.050 . 1 . . . . . 11 ASN CA . 26851 1 69 . 1 1 23 23 ASN CB C 13 34.312 0.050 . 1 . . . . . 11 ASN CB . 26851 1 70 . 1 1 23 23 ASN N N 15 116.514 0.050 . 1 . . . . . 11 ASN N . 26851 1 71 . 1 1 24 24 HIS H H 1 7.768 0.005 . 1 . . . . . 12 HIS HN . 26851 1 72 . 1 1 24 24 HIS C C 13 175.632 0.050 . 1 . . . . . 12 HIS C . 26851 1 73 . 1 1 24 24 HIS CA C 13 58.099 0.050 . 1 . . . . . 12 HIS CA . 26851 1 74 . 1 1 24 24 HIS CB C 13 27.515 0.050 . 1 . . . . . 12 HIS CB . 26851 1 75 . 1 1 24 24 HIS N N 15 120.595 0.050 . 1 . . . . . 12 HIS N . 26851 1 76 . 1 1 25 25 VAL H H 1 7.684 0.005 . 1 . . . . . 13 VAL HN . 26851 1 77 . 1 1 25 25 VAL C C 13 174.565 0.050 . 1 . . . . . 13 VAL C . 26851 1 78 . 1 1 25 25 VAL CA C 13 64.215 0.050 . 1 . . . . . 13 VAL CA . 26851 1 79 . 1 1 25 25 VAL CB C 13 28.208 0.050 . 1 . . . . . 13 VAL CB . 26851 1 80 . 1 1 25 25 VAL N N 15 120.932 0.050 . 1 . . . . . 13 VAL N . 26851 1 81 . 1 1 26 26 LEU H H 1 8.161 0.005 . 1 . . . . . 14 LEU HN . 26851 1 82 . 1 1 26 26 LEU C C 13 177.077 0.050 . 1 . . . . . 14 LEU C . 26851 1 83 . 1 1 26 26 LEU CA C 13 53.994 0.050 . 1 . . . . . 14 LEU CA . 26851 1 84 . 1 1 26 26 LEU CB C 13 37.149 0.050 . 1 . . . . . 14 LEU CB . 26851 1 85 . 1 1 26 26 LEU N N 15 115.924 0.050 . 1 . . . . . 14 LEU N . 26851 1 86 . 1 1 27 27 GLN H H 1 7.271 0.005 . 1 . . . . . 15 GLN HN . 26851 1 87 . 1 1 27 27 GLN C C 13 174.174 0.050 . 1 . . . . . 15 GLN C . 26851 1 88 . 1 1 27 27 GLN CA C 13 53.691 0.050 . 1 . . . . . 15 GLN CA . 26851 1 89 . 1 1 27 27 GLN CB C 13 26.338 0.050 . 1 . . . . . 15 GLN CB . 26851 1 90 . 1 1 27 27 GLN N N 15 114.877 0.050 . 1 . . . . . 15 GLN N . 26851 1 91 . 1 1 28 28 HIS H H 1 7.556 0.005 . 1 . . . . . 16 HIS HN . 26851 1 92 . 1 1 28 28 HIS C C 13 172.919 0.050 . 1 . . . . . 16 HIS C . 26851 1 93 . 1 1 28 28 HIS CA C 13 55.107 0.050 . 1 . . . . . 16 HIS CA . 26851 1 94 . 1 1 28 28 HIS CB C 13 28.485 0.050 . 1 . . . . . 16 HIS CB . 26851 1 95 . 1 1 28 28 HIS N N 15 114.893 0.050 . 1 . . . . . 16 HIS N . 26851 1 96 . 1 1 29 29 ALA H H 1 8.807 0.005 . 1 . . . . . 17 ALA HN . 26851 1 97 . 1 1 29 29 ALA C C 13 172.363 0.050 . 1 . . . . . 17 ALA C . 26851 1 98 . 1 1 29 29 ALA CA C 13 48.042 0.050 . 1 . . . . . 17 ALA CA . 26851 1 99 . 1 1 29 29 ALA CB C 13 17.500 0.050 . 1 . . . . . 17 ALA CB . 26851 1 100 . 1 1 29 29 ALA N N 15 123.713 0.050 . 1 . . . . . 17 ALA N . 26851 1 101 . 1 1 30 30 GLU H H 1 8.477 0.005 . 1 . . . . . 18 GLU HN . 26851 1 102 . 1 1 30 30 GLU C C 13 170.330 0.050 . 1 . . . . . 18 GLU C . 26851 1 103 . 1 1 30 30 GLU CA C 13 49.552 0.050 . 1 . . . . . 18 GLU CA . 26851 1 104 . 1 1 30 30 GLU CB C 13 27.284 0.050 . 1 . . . . . 18 GLU CB . 26851 1 105 . 1 1 30 30 GLU N N 15 122.140 0.050 . 1 . . . . . 18 GLU N . 26851 1 106 . 1 1 31 31 PRO C C 13 175.816 0.050 . 1 . . . . . 19 PRO C . 26851 1 107 . 1 1 31 31 PRO CA C 13 59.761 0.050 . 1 . . . . . 19 PRO CA . 26851 1 108 . 1 1 31 31 PRO CB C 13 27.550 0.050 . 1 . . . . . 19 PRO CB . 26851 1 109 . 1 1 32 32 GLY H H 1 8.114 0.005 . 1 . . . . . 20 GLY HN . 26851 1 110 . 1 1 32 32 GLY C C 13 169.412 0.050 . 1 . . . . . 20 GLY C . 26851 1 111 . 1 1 32 32 GLY CA C 13 42.248 0.050 . 1 . . . . . 20 GLY CA . 26851 1 112 . 1 1 32 32 GLY N N 15 110.209 0.050 . 1 . . . . . 20 GLY N . 26851 1 113 . 1 1 33 33 ASN H H 1 7.491 0.005 . 1 . . . . . 21 ASN HN . 26851 1 114 . 1 1 33 33 ASN C C 13 172.284 0.050 . 1 . . . . . 21 ASN C . 26851 1 115 . 1 1 33 33 ASN CA C 13 47.599 0.050 . 1 . . . . . 21 ASN CA . 26851 1 116 . 1 1 33 33 ASN CB C 13 34.993 0.050 . 1 . . . . . 21 ASN CB . 26851 1 117 . 1 1 33 33 ASN N N 15 118.427 0.050 . 1 . . . . . 21 ASN N . 26851 1 118 . 1 1 34 34 ALA H H 1 8.373 0.005 . 1 . . . . . 22 ALA HN . 26851 1 119 . 1 1 34 34 ALA C C 13 175.778 0.050 . 1 . . . . . 22 ALA C . 26851 1 120 . 1 1 34 34 ALA CA C 13 52.892 0.050 . 1 . . . . . 22 ALA CA . 26851 1 121 . 1 1 34 34 ALA CB C 13 14.969 0.050 . 1 . . . . . 22 ALA CB . 26851 1 122 . 1 1 34 34 ALA N N 15 127.768 0.050 . 1 . . . . . 22 ALA N . 26851 1 123 . 1 1 35 35 GLN H H 1 8.106 0.005 . 1 . . . . . 23 GLN HN . 26851 1 124 . 1 1 35 35 GLN C C 13 174.778 0.050 . 1 . . . . . 23 GLN C . 26851 1 125 . 1 1 35 35 GLN CA C 13 55.953 0.050 . 1 . . . . . 23 GLN CA . 26851 1 126 . 1 1 35 35 GLN CB C 13 24.355 0.050 . 1 . . . . . 23 GLN CB . 26851 1 127 . 1 1 35 35 GLN N N 15 116.831 0.050 . 1 . . . . . 23 GLN N . 26851 1 128 . 1 1 36 36 SER H H 1 7.431 0.005 . 1 . . . . . 24 SER HN . 26851 1 129 . 1 1 36 36 SER C C 13 175.302 0.050 . 1 . . . . . 24 SER C . 26851 1 130 . 1 1 36 36 SER CA C 13 57.578 0.050 . 1 . . . . . 24 SER CA . 26851 1 131 . 1 1 36 36 SER CB C 13 59.619 0.050 . 1 . . . . . 24 SER CB . 26851 1 132 . 1 1 36 36 SER N N 15 114.081 0.050 . 1 . . . . . 24 SER N . 26851 1 133 . 1 1 37 37 VAL H H 1 7.575 0.005 . 1 . . . . . 25 VAL HN . 26851 1 134 . 1 1 37 37 VAL C C 13 174.065 0.050 . 1 . . . . . 25 VAL C . 26851 1 135 . 1 1 37 37 VAL CA C 13 64.168 0.050 . 1 . . . . . 25 VAL CA . 26851 1 136 . 1 1 37 37 VAL CB C 13 27.886 0.050 . 1 . . . . . 25 VAL CB . 26851 1 137 . 1 1 37 37 VAL N N 15 122.952 0.050 . 1 . . . . . 25 VAL N . 26851 1 138 . 1 1 38 38 LEU H H 1 7.759 0.005 . 1 . . . . . 26 LEU HN . 26851 1 139 . 1 1 38 38 LEU C C 13 175.747 0.050 . 1 . . . . . 26 LEU C . 26851 1 140 . 1 1 38 38 LEU CA C 13 55.032 0.050 . 1 . . . . . 26 LEU CA . 26851 1 141 . 1 1 38 38 LEU CB C 13 37.020 0.050 . 1 . . . . . 26 LEU CB . 26851 1 142 . 1 1 38 38 LEU N N 15 117.857 0.050 . 1 . . . . . 26 LEU N . 26851 1 143 . 1 1 39 39 GLU H H 1 8.053 0.005 . 1 . . . . . 27 GLU HN . 26851 1 144 . 1 1 39 39 GLU C C 13 177.284 0.050 . 1 . . . . . 27 GLU C . 26851 1 145 . 1 1 39 39 GLU CA C 13 55.872 0.050 . 1 . . . . . 27 GLU CA . 26851 1 146 . 1 1 39 39 GLU CB C 13 26.023 0.050 . 1 . . . . . 27 GLU CB . 26851 1 147 . 1 1 39 39 GLU N N 15 116.297 0.050 . 1 . . . . . 27 GLU N . 26851 1 148 . 1 1 40 40 ALA H H 1 8.148 0.005 . 1 . . . . . 28 ALA HN . 26851 1 149 . 1 1 40 40 ALA C C 13 176.659 0.050 . 1 . . . . . 28 ALA C . 26851 1 150 . 1 1 40 40 ALA CA C 13 52.157 0.050 . 1 . . . . . 28 ALA CA . 26851 1 151 . 1 1 40 40 ALA CB C 13 15.076 0.050 . 1 . . . . . 28 ALA CB . 26851 1 152 . 1 1 40 40 ALA N N 15 123.608 0.050 . 1 . . . . . 28 ALA N . 26851 1 153 . 1 1 41 41 ILE H H 1 8.106 0.005 . 1 . . . . . 29 ILE HN . 26851 1 154 . 1 1 41 41 ILE C C 13 174.745 0.050 . 1 . . . . . 29 ILE C . 26851 1 155 . 1 1 41 41 ILE CA C 13 63.647 0.050 . 1 . . . . . 29 ILE CA . 26851 1 156 . 1 1 41 41 ILE CB C 13 34.577 0.050 . 1 . . . . . 29 ILE CB . 26851 1 157 . 1 1 41 41 ILE N N 15 118.580 0.050 . 1 . . . . . 29 ILE N . 26851 1 158 . 1 1 42 42 ASP H H 1 8.732 0.005 . 1 . . . . . 30 ASP HN . 26851 1 159 . 1 1 42 42 ASP C C 13 176.125 0.050 . 1 . . . . . 30 ASP C . 26851 1 160 . 1 1 42 42 ASP CA C 13 55.047 0.050 . 1 . . . . . 30 ASP CA . 26851 1 161 . 1 1 42 42 ASP CB C 13 36.500 0.050 . 1 . . . . . 30 ASP CB . 26851 1 162 . 1 1 42 42 ASP N N 15 118.327 0.050 . 1 . . . . . 30 ASP N . 26851 1 163 . 1 1 43 43 THR H H 1 8.307 0.005 . 1 . . . . . 31 THR HN . 26851 1 164 . 1 1 43 43 THR C C 13 175.919 0.050 . 1 . . . . . 31 THR C . 26851 1 165 . 1 1 43 43 THR CA C 13 63.103 0.050 . 1 . . . . . 31 THR CA . 26851 1 166 . 1 1 43 43 THR CB C 13 65.555 0.050 . 1 . . . . . 31 THR CB . 26851 1 167 . 1 1 43 43 THR N N 15 115.837 0.050 . 1 . . . . . 31 THR N . 26851 1 168 . 1 1 44 44 TYR H H 1 7.945 0.005 . 1 . . . . . 32 TYR HN . 26851 1 169 . 1 1 44 44 TYR C C 13 176.202 0.050 . 1 . . . . . 32 TYR C . 26851 1 170 . 1 1 44 44 TYR CA C 13 61.981 0.050 . 1 . . . . . 32 TYR CA . 26851 1 171 . 1 1 44 44 TYR CB C 13 32.445 0.050 . 1 . . . . . 32 TYR CB . 26851 1 172 . 1 1 44 44 TYR N N 15 120.809 0.050 . 1 . . . . . 32 TYR N . 26851 1 173 . 1 1 45 45 CYS H H 1 8.452 0.005 . 1 . . . . . 33 CYS HN . 26851 1 174 . 1 1 45 45 CYS C C 13 175.212 0.050 . 1 . . . . . 33 CYS C . 26851 1 175 . 1 1 45 45 CYS CA C 13 55.634 0.050 . 1 . . . . . 33 CYS CA . 26851 1 176 . 1 1 45 45 CYS CB C 13 25.028 0.050 . 1 . . . . . 33 CYS CB . 26851 1 177 . 1 1 45 45 CYS N N 15 118.639 0.050 . 1 . . . . . 33 CYS N . 26851 1 178 . 1 1 46 46 GLU H H 1 7.894 0.005 . 1 . . . . . 34 GLU HN . 26851 1 179 . 1 1 46 46 GLU C C 13 175.697 0.050 . 1 . . . . . 34 GLU C . 26851 1 180 . 1 1 46 46 GLU CA C 13 55.580 0.050 . 1 . . . . . 34 GLU CA . 26851 1 181 . 1 1 46 46 GLU CB C 13 26.118 0.050 . 1 . . . . . 34 GLU CB . 26851 1 182 . 1 1 46 46 GLU N N 15 118.441 0.050 . 1 . . . . . 34 GLU N . 26851 1 183 . 1 1 47 47 GLN H H 1 7.590 0.005 . 1 . . . . . 35 GLN HN . 26851 1 184 . 1 1 47 47 GLN C C 13 174.318 0.050 . 1 . . . . . 35 GLN C . 26851 1 185 . 1 1 47 47 GLN CA C 13 54.257 0.050 . 1 . . . . . 35 GLN CA . 26851 1 186 . 1 1 47 47 GLN CB C 13 26.564 0.050 . 1 . . . . . 35 GLN CB . 26851 1 187 . 1 1 47 47 GLN N N 15 113.299 0.050 . 1 . . . . . 35 GLN N . 26851 1 188 . 1 1 48 48 LYS H H 1 8.089 0.005 . 1 . . . . . 36 LYS HN . 26851 1 189 . 1 1 48 48 LYS C C 13 173.406 0.050 . 1 . . . . . 36 LYS C . 26851 1 190 . 1 1 48 48 LYS CA C 13 53.837 0.050 . 1 . . . . . 36 LYS CA . 26851 1 191 . 1 1 48 48 LYS CB C 13 28.686 0.050 . 1 . . . . . 36 LYS CB . 26851 1 192 . 1 1 48 48 LYS N N 15 117.922 0.050 . 1 . . . . . 36 LYS N . 26851 1 193 . 1 1 49 49 GLU H H 1 6.424 0.005 . 1 . . . . . 37 GLU HN . 26851 1 194 . 1 1 49 49 GLU C C 13 168.982 0.050 . 1 . . . . . 37 GLU C . 26851 1 195 . 1 1 49 49 GLU CA C 13 52.212 0.050 . 1 . . . . . 37 GLU CA . 26851 1 196 . 1 1 49 49 GLU CB C 13 29.849 0.050 . 1 . . . . . 37 GLU CB . 26851 1 197 . 1 1 49 49 GLU N N 15 116.044 0.050 . 1 . . . . . 37 GLU N . 26851 1 198 . 1 1 50 50 TRP H H 1 8.161 0.005 . 1 . . . . . 38 TRP HN . 26851 1 199 . 1 1 50 50 TRP C C 13 172.589 0.050 . 1 . . . . . 38 TRP C . 26851 1 200 . 1 1 50 50 TRP CA C 13 58.350 0.050 . 1 . . . . . 38 TRP CA . 26851 1 201 . 1 1 50 50 TRP CB C 13 26.204 0.050 . 1 . . . . . 38 TRP CB . 26851 1 202 . 1 1 50 50 TRP N N 15 123.609 0.050 . 1 . . . . . 38 TRP N . 26851 1 203 . 1 1 51 51 ALA H H 1 5.665 0.005 . 1 . . . . . 39 ALA HN . 26851 1 204 . 1 1 51 51 ALA C C 13 173.565 0.050 . 1 . . . . . 39 ALA C . 26851 1 205 . 1 1 51 51 ALA CA C 13 47.669 0.050 . 1 . . . . . 39 ALA CA . 26851 1 206 . 1 1 51 51 ALA CB C 13 20.122 0.050 . 1 . . . . . 39 ALA CB . 26851 1 207 . 1 1 51 51 ALA N N 15 124.757 0.050 . 1 . . . . . 39 ALA N . 26851 1 208 . 1 1 52 52 MET H H 1 6.849 0.005 . 1 . . . . . 40 MET HN . 26851 1 209 . 1 1 52 52 MET C C 13 175.004 0.050 . 1 . . . . . 40 MET C . 26851 1 210 . 1 1 52 52 MET CA C 13 52.067 0.050 . 1 . . . . . 40 MET CA . 26851 1 211 . 1 1 52 52 MET CB C 13 26.263 0.050 . 1 . . . . . 40 MET CB . 26851 1 212 . 1 1 52 52 MET N N 15 114.852 0.050 . 1 . . . . . 40 MET N . 26851 1 213 . 1 1 53 53 ASN H H 1 7.322 0.005 . 1 . . . . . 41 ASN HN . 26851 1 214 . 1 1 53 53 ASN C C 13 172.661 0.050 . 1 . . . . . 41 ASN C . 26851 1 215 . 1 1 53 53 ASN CA C 13 48.919 0.050 . 1 . . . . . 41 ASN CA . 26851 1 216 . 1 1 53 53 ASN CB C 13 35.519 0.050 . 1 . . . . . 41 ASN CB . 26851 1 217 . 1 1 53 53 ASN N N 15 123.312 0.050 . 1 . . . . . 41 ASN N . 26851 1 218 . 1 1 54 54 VAL H H 1 10.001 0.005 . 1 . . . . . 42 VAL HN . 26851 1 219 . 1 1 54 54 VAL C C 13 173.393 0.050 . 1 . . . . . 42 VAL C . 26851 1 220 . 1 1 54 54 VAL CA C 13 62.347 0.050 . 1 . . . . . 42 VAL CA . 26851 1 221 . 1 1 54 54 VAL CB C 13 27.654 0.050 . 1 . . . . . 42 VAL CB . 26851 1 222 . 1 1 54 54 VAL N N 15 121.308 0.050 . 1 . . . . . 42 VAL N . 26851 1 223 . 1 1 56 56 ASP C C 13 175.491 0.050 . 1 . . . . . 44 ASP C . 26851 1 224 . 1 1 57 57 LYS H H 1 7.963 0.005 . 1 . . . . . 45 LYS HN . 26851 1 225 . 1 1 57 57 LYS C C 13 172.242 0.050 . 1 . . . . . 45 LYS C . 26851 1 226 . 1 1 57 57 LYS CA C 13 54.952 0.050 . 1 . . . . . 45 LYS CA . 26851 1 227 . 1 1 57 57 LYS CB C 13 26.030 0.050 . 1 . . . . . 45 LYS CB . 26851 1 228 . 1 1 57 57 LYS N N 15 115.356 0.050 . 1 . . . . . 45 LYS N . 26851 1 229 . 1 1 58 58 LYS H H 1 8.677 0.005 . 1 . . . . . 46 LYS HN . 26851 1 230 . 1 1 58 58 LYS C C 13 169.579 0.050 . 1 . . . . . 46 LYS C . 26851 1 231 . 1 1 58 58 LYS CA C 13 52.494 0.050 . 1 . . . . . 46 LYS CA . 26851 1 232 . 1 1 58 58 LYS CB C 13 24.317 0.050 . 1 . . . . . 46 LYS CB . 26851 1 233 . 1 1 58 58 LYS N N 15 117.180 0.050 . 1 . . . . . 46 LYS N . 26851 1 234 . 1 1 59 59 GLY C C 13 172.167 0.050 . 1 . . . . . 47 GLY C . 26851 1 235 . 1 1 59 59 GLY CA C 13 43.780 0.050 . 1 . . . . . 47 GLY CA . 26851 1 236 . 1 1 60 60 LYS H H 1 7.267 0.005 . 1 . . . . . 48 LYS HN . 26851 1 237 . 1 1 60 60 LYS C C 13 176.935 0.050 . 1 . . . . . 48 LYS C . 26851 1 238 . 1 1 60 60 LYS CA C 13 56.322 0.050 . 1 . . . . . 48 LYS CA . 26851 1 239 . 1 1 60 60 LYS CB C 13 28.777 0.050 . 1 . . . . . 48 LYS CB . 26851 1 240 . 1 1 60 60 LYS N N 15 120.599 0.050 . 1 . . . . . 48 LYS N . 26851 1 241 . 1 1 61 61 ILE H H 1 6.996 0.005 . 1 . . . . . 49 ILE HN . 26851 1 242 . 1 1 61 61 ILE C C 13 174.410 0.050 . 1 . . . . . 49 ILE C . 26851 1 243 . 1 1 61 61 ILE CA C 13 61.038 0.050 . 1 . . . . . 49 ILE CA . 26851 1 244 . 1 1 61 61 ILE CB C 13 33.186 0.050 . 1 . . . . . 49 ILE CB . 26851 1 245 . 1 1 61 61 ILE N N 15 122.237 0.050 . 1 . . . . . 49 ILE N . 26851 1 246 . 1 1 62 62 VAL H H 1 7.368 0.005 . 1 . . . . . 50 VAL HN . 26851 1 247 . 1 1 62 62 VAL C C 13 174.877 0.050 . 1 . . . . . 50 VAL C . 26851 1 248 . 1 1 62 62 VAL CA C 13 64.066 0.050 . 1 . . . . . 50 VAL CA . 26851 1 249 . 1 1 62 62 VAL CB C 13 27.208 0.050 . 1 . . . . . 50 VAL CB . 26851 1 250 . 1 1 62 62 VAL N N 15 120.068 0.050 . 1 . . . . . 50 VAL N . 26851 1 251 . 1 1 63 63 ASP H H 1 8.405 0.005 . 1 . . . . . 51 ASP HN . 26851 1 252 . 1 1 63 63 ASP C C 13 174.928 0.050 . 1 . . . . . 51 ASP C . 26851 1 253 . 1 1 63 63 ASP CA C 13 53.409 0.050 . 1 . . . . . 51 ASP CA . 26851 1 254 . 1 1 63 63 ASP CB C 13 36.779 0.050 . 1 . . . . . 51 ASP CB . 26851 1 255 . 1 1 63 63 ASP N N 15 117.045 0.050 . 1 . . . . . 51 ASP N . 26851 1 256 . 1 1 64 64 ALA H H 1 7.158 0.005 . 1 . . . . . 52 ALA HN . 26851 1 257 . 1 1 64 64 ALA C C 13 178.166 0.050 . 1 . . . . . 52 ALA C . 26851 1 258 . 1 1 64 64 ALA CA C 13 51.676 0.050 . 1 . . . . . 52 ALA CA . 26851 1 259 . 1 1 64 64 ALA CB C 13 14.421 0.050 . 1 . . . . . 52 ALA CB . 26851 1 260 . 1 1 64 64 ALA N N 15 121.341 0.050 . 1 . . . . . 52 ALA N . 26851 1 261 . 1 1 65 65 VAL C C 13 173.071 0.050 . 1 . . . . . 53 VAL C . 26851 1 262 . 1 1 65 65 VAL CA C 13 64.104 0.050 . 1 . . . . . 53 VAL CA . 26851 1 263 . 1 1 66 66 ILE H H 1 7.713 0.005 . 1 . . . . . 54 ILE HN . 26851 1 264 . 1 1 66 66 ILE C C 13 175.609 0.050 . 1 . . . . . 54 ILE C . 26851 1 265 . 1 1 66 66 ILE CA C 13 59.840 0.050 . 1 . . . . . 54 ILE CA . 26851 1 266 . 1 1 66 66 ILE CB C 13 34.589 0.050 . 1 . . . . . 54 ILE CB . 26851 1 267 . 1 1 66 66 ILE N N 15 123.103 0.050 . 1 . . . . . 54 ILE N . 26851 1 268 . 1 1 67 67 GLN H H 1 8.318 0.005 . 1 . . . . . 55 GLN HN . 26851 1 269 . 1 1 67 67 GLN C C 13 172.367 0.050 . 1 . . . . . 55 GLN C . 26851 1 270 . 1 1 67 67 GLN CA C 13 57.077 0.050 . 1 . . . . . 55 GLN CA . 26851 1 271 . 1 1 67 67 GLN CB C 13 23.579 0.050 . 1 . . . . . 55 GLN CB . 26851 1 272 . 1 1 67 67 GLN N N 15 118.187 0.050 . 1 . . . . . 55 GLN N . 26851 1 273 . 1 1 68 68 GLU H H 1 7.595 0.005 . 1 . . . . . 56 GLU HN . 26851 1 274 . 1 1 68 68 GLU C C 13 175.764 0.050 . 1 . . . . . 56 GLU C . 26851 1 275 . 1 1 68 68 GLU CA C 13 55.517 0.050 . 1 . . . . . 56 GLU CA . 26851 1 276 . 1 1 68 68 GLU CB C 13 26.852 0.050 . 1 . . . . . 56 GLU CB . 26851 1 277 . 1 1 68 68 GLU N N 15 117.830 0.050 . 1 . . . . . 56 GLU N . 26851 1 278 . 1 1 69 69 HIS H H 1 8.530 0.005 . 1 . . . . . 57 HIS HN . 26851 1 279 . 1 1 69 69 HIS C C 13 175.304 0.050 . 1 . . . . . 57 HIS C . 26851 1 280 . 1 1 69 69 HIS CA C 13 56.539 0.050 . 1 . . . . . 57 HIS CA . 26851 1 281 . 1 1 69 69 HIS CB C 13 30.600 0.050 . 1 . . . . . 57 HIS CB . 26851 1 282 . 1 1 69 69 HIS N N 15 115.439 0.050 . 1 . . . . . 57 HIS N . 26851 1 283 . 1 1 71 71 PRO C C 13 172.873 0.050 . 1 . . . . . 59 PRO C . 26851 1 284 . 1 1 71 71 PRO CA C 13 59.893 0.050 . 1 . . . . . 59 PRO CA . 26851 1 285 . 1 1 71 71 PRO CB C 13 30.061 0.050 . 1 . . . . . 59 PRO CB . 26851 1 286 . 1 1 72 72 SER H H 1 8.715 0.005 . 1 . . . . . 60 SER HN . 26851 1 287 . 1 1 72 72 SER C C 13 171.689 0.050 . 1 . . . . . 60 SER C . 26851 1 288 . 1 1 72 72 SER CA C 13 56.885 0.050 . 1 . . . . . 60 SER CA . 26851 1 289 . 1 1 72 72 SER CB C 13 60.996 0.050 . 1 . . . . . 60 SER CB . 26851 1 290 . 1 1 72 72 SER N N 15 116.466 0.050 . 1 . . . . . 60 SER N . 26851 1 291 . 1 1 73 73 VAL H H 1 8.665 0.005 . 1 . . . . . 61 VAL HN . 26851 1 292 . 1 1 73 73 VAL C C 13 171.479 0.050 . 1 . . . . . 61 VAL C . 26851 1 293 . 1 1 73 73 VAL CA C 13 59.728 0.050 . 1 . . . . . 61 VAL CA . 26851 1 294 . 1 1 73 73 VAL CB C 13 29.537 0.050 . 1 . . . . . 61 VAL CB . 26851 1 295 . 1 1 73 73 VAL N N 15 123.234 0.050 . 1 . . . . . 61 VAL N . 26851 1 296 . 1 1 74 74 LEU H H 1 8.842 0.005 . 1 . . . . . 62 LEU HN . 26851 1 297 . 1 1 74 74 LEU C C 13 170.644 0.050 . 1 . . . . . 62 LEU C . 26851 1 298 . 1 1 74 74 LEU CA C 13 50.842 0.050 . 1 . . . . . 62 LEU CA . 26851 1 299 . 1 1 74 74 LEU CB C 13 42.873 0.050 . 1 . . . . . 62 LEU CB . 26851 1 300 . 1 1 74 74 LEU N N 15 132.244 0.050 . 1 . . . . . 62 LEU N . 26851 1 301 . 1 1 75 75 LEU H H 1 8.541 0.005 . 1 . . . . . 63 LEU HN . 26851 1 302 . 1 1 75 75 LEU C C 13 170.559 0.050 . 1 . . . . . 63 LEU C . 26851 1 303 . 1 1 75 75 LEU CA C 13 49.200 0.050 . 1 . . . . . 63 LEU CA . 26851 1 304 . 1 1 75 75 LEU CB C 13 43.597 0.050 . 1 . . . . . 63 LEU CB . 26851 1 305 . 1 1 75 75 LEU N N 15 125.129 0.050 . 1 . . . . . 63 LEU N . 26851 1 306 . 1 1 76 76 GLU H H 1 9.759 0.005 . 1 . . . . . 64 GLU HN . 26851 1 307 . 1 1 76 76 GLU C C 13 170.428 0.050 . 1 . . . . . 64 GLU C . 26851 1 308 . 1 1 76 76 GLU CA C 13 51.264 0.050 . 1 . . . . . 64 GLU CA . 26851 1 309 . 1 1 76 76 GLU CB C 13 29.604 0.050 . 1 . . . . . 64 GLU CB . 26851 1 310 . 1 1 76 76 GLU N N 15 129.271 0.050 . 1 . . . . . 64 GLU N . 26851 1 311 . 1 1 77 77 LEU H H 1 8.208 0.005 . 1 . . . . . 65 LEU HN . 26851 1 312 . 1 1 77 77 LEU C C 13 169.682 0.050 . 1 . . . . . 65 LEU C . 26851 1 313 . 1 1 77 77 LEU CA C 13 49.408 0.050 . 1 . . . . . 65 LEU CA . 26851 1 314 . 1 1 77 77 LEU CB C 13 34.423 0.050 . 1 . . . . . 65 LEU CB . 26851 1 315 . 1 1 77 77 LEU N N 15 125.225 0.050 . 1 . . . . . 65 LEU N . 26851 1 316 . 1 1 78 78 GLY H H 1 7.903 0.005 . 1 . . . . . 66 GLY HN . 26851 1 317 . 1 1 78 78 GLY C C 13 168.215 0.050 . 1 . . . . . 66 GLY C . 26851 1 318 . 1 1 78 78 GLY CA C 13 43.479 0.050 . 1 . . . . . 66 GLY CA . 26851 1 319 . 1 1 78 78 GLY N N 15 109.988 0.050 . 1 . . . . . 66 GLY N . 26851 1 320 . 1 1 79 79 ALA H H 1 7.532 0.005 . 1 . . . . . 67 ALA HN . 26851 1 321 . 1 1 79 79 ALA C C 13 178.133 0.050 . 1 . . . . . 67 ALA C . 26851 1 322 . 1 1 79 79 ALA CA C 13 50.856 0.050 . 1 . . . . . 67 ALA CA . 26851 1 323 . 1 1 79 79 ALA CB C 13 18.241 0.050 . 1 . . . . . 67 ALA CB . 26851 1 324 . 1 1 79 79 ALA N N 15 132.174 0.050 . 1 . . . . . 67 ALA N . 26851 1 325 . 1 1 80 80 TYR H H 1 9.282 0.005 . 1 . . . . . 68 TYR HN . 26851 1 326 . 1 1 80 80 TYR C C 13 168.915 0.050 . 1 . . . . . 68 TYR C . 26851 1 327 . 1 1 80 80 TYR CA C 13 57.025 0.050 . 1 . . . . . 68 TYR CA . 26851 1 328 . 1 1 80 80 TYR CB C 13 32.373 0.050 . 1 . . . . . 68 TYR CB . 26851 1 329 . 1 1 80 80 TYR N N 15 120.089 0.050 . 1 . . . . . 68 TYR N . 26851 1 330 . 1 1 81 81 CYS H H 1 8.652 0.005 . 1 . . . . . 69 CYS HN . 26851 1 331 . 1 1 81 81 CYS C C 13 170.512 0.050 . 1 . . . . . 69 CYS C . 26851 1 332 . 1 1 81 81 CYS CA C 13 56.472 0.050 . 1 . . . . . 69 CYS CA . 26851 1 333 . 1 1 81 81 CYS CB C 13 24.573 0.050 . 1 . . . . . 69 CYS CB . 26851 1 334 . 1 1 81 81 CYS N N 15 120.757 0.050 . 1 . . . . . 69 CYS N . 26851 1 335 . 1 1 82 82 GLY H H 1 7.793 0.005 . 1 . . . . . 70 GLY HN . 26851 1 336 . 1 1 82 82 GLY C C 13 171.746 0.050 . 1 . . . . . 70 GLY C . 26851 1 337 . 1 1 82 82 GLY CA C 13 42.251 0.050 . 1 . . . . . 70 GLY CA . 26851 1 338 . 1 1 82 82 GLY N N 15 104.502 0.050 . 1 . . . . . 70 GLY N . 26851 1 339 . 1 1 83 83 TYR H H 1 8.592 0.005 . 1 . . . . . 71 TYR HN . 26851 1 340 . 1 1 83 83 TYR C C 13 173.924 0.050 . 1 . . . . . 71 TYR C . 26851 1 341 . 1 1 83 83 TYR CA C 13 60.130 0.050 . 1 . . . . . 71 TYR CA . 26851 1 342 . 1 1 83 83 TYR CB C 13 33.363 0.050 . 1 . . . . . 71 TYR CB . 26851 1 343 . 1 1 83 83 TYR N N 15 120.878 0.050 . 1 . . . . . 71 TYR N . 26851 1 344 . 1 1 84 84 SER H H 1 8.318 0.005 . 1 . . . . . 72 SER HN . 26851 1 345 . 1 1 84 84 SER C C 13 174.075 0.050 . 1 . . . . . 72 SER C . 26851 1 346 . 1 1 84 84 SER CA C 13 58.670 0.050 . 1 . . . . . 72 SER CA . 26851 1 347 . 1 1 84 84 SER CB C 13 57.065 0.050 . 1 . . . . . 72 SER CB . 26851 1 348 . 1 1 84 84 SER N N 15 114.362 0.050 . 1 . . . . . 72 SER N . 26851 1 349 . 1 1 85 85 ALA H H 1 9.140 0.005 . 1 . . . . . 73 ALA HN . 26851 1 350 . 1 1 85 85 ALA C C 13 177.206 0.050 . 1 . . . . . 73 ALA C . 26851 1 351 . 1 1 85 85 ALA CA C 13 52.303 0.050 . 1 . . . . . 73 ALA CA . 26851 1 352 . 1 1 85 85 ALA CB C 13 13.112 0.050 . 1 . . . . . 73 ALA CB . 26851 1 353 . 1 1 85 85 ALA N N 15 129.217 0.050 . 1 . . . . . 73 ALA N . 26851 1 354 . 1 1 86 86 VAL H H 1 8.145 0.005 . 1 . . . . . 74 VAL HN . 26851 1 355 . 1 1 86 86 VAL C C 13 174.683 0.050 . 1 . . . . . 74 VAL C . 26851 1 356 . 1 1 86 86 VAL CA C 13 63.988 0.050 . 1 . . . . . 74 VAL CA . 26851 1 357 . 1 1 86 86 VAL CB C 13 28.010 0.050 . 1 . . . . . 74 VAL CB . 26851 1 358 . 1 1 86 86 VAL N N 15 117.484 0.050 . 1 . . . . . 74 VAL N . 26851 1 359 . 1 1 87 87 ARG H H 1 7.925 0.005 . 1 . . . . . 75 ARG HN . 26851 1 360 . 1 1 87 87 ARG C C 13 172.822 0.050 . 1 . . . . . 75 ARG C . 26851 1 361 . 1 1 87 87 ARG CA C 13 52.522 0.050 . 1 . . . . . 75 ARG CA . 26851 1 362 . 1 1 87 87 ARG CB C 13 27.482 0.050 . 1 . . . . . 75 ARG CB . 26851 1 363 . 1 1 87 87 ARG N N 15 120.299 0.050 . 1 . . . . . 75 ARG N . 26851 1 364 . 1 1 88 88 MET C C 13 175.300 0.050 . 1 . . . . . 76 MET C . 26851 1 365 . 1 1 89 89 ALA H H 1 8.480 0.005 . 1 . . . . . 77 ALA HN . 26851 1 366 . 1 1 89 89 ALA C C 13 177.986 0.050 . 1 . . . . . 77 ALA C . 26851 1 367 . 1 1 89 89 ALA CA C 13 51.795 0.050 . 1 . . . . . 77 ALA CA . 26851 1 368 . 1 1 89 89 ALA CB C 13 14.281 0.050 . 1 . . . . . 77 ALA CB . 26851 1 369 . 1 1 89 89 ALA N N 15 118.245 0.050 . 1 . . . . . 77 ALA N . 26851 1 370 . 1 1 90 90 ARG H H 1 7.470 0.005 . 1 . . . . . 78 ARG HN . 26851 1 371 . 1 1 90 90 ARG C C 13 173.019 0.050 . 1 . . . . . 78 ARG C . 26851 1 372 . 1 1 90 90 ARG CA C 13 53.923 0.050 . 1 . . . . . 78 ARG CA . 26851 1 373 . 1 1 90 90 ARG CB C 13 23.864 0.050 . 1 . . . . . 78 ARG CB . 26851 1 374 . 1 1 90 90 ARG N N 15 114.707 0.050 . 1 . . . . . 78 ARG N . 26851 1 375 . 1 1 91 91 LEU H H 1 7.051 0.005 . 1 . . . . . 79 LEU HN . 26851 1 376 . 1 1 91 91 LEU C C 13 174.660 0.050 . 1 . . . . . 79 LEU C . 26851 1 377 . 1 1 91 91 LEU CA C 13 50.977 0.050 . 1 . . . . . 79 LEU CA . 26851 1 378 . 1 1 91 91 LEU CB C 13 39.981 0.050 . 1 . . . . . 79 LEU CB . 26851 1 379 . 1 1 91 91 LEU N N 15 119.207 0.050 . 1 . . . . . 79 LEU N . 26851 1 380 . 1 1 92 92 LEU H H 1 6.908 0.005 . 1 . . . . . 80 LEU HN . 26851 1 381 . 1 1 92 92 LEU C C 13 174.288 0.050 . 1 . . . . . 80 LEU C . 26851 1 382 . 1 1 92 92 LEU CA C 13 51.191 0.050 . 1 . . . . . 80 LEU CA . 26851 1 383 . 1 1 92 92 LEU CB C 13 38.021 0.050 . 1 . . . . . 80 LEU CB . 26851 1 384 . 1 1 92 92 LEU N N 15 118.762 0.050 . 1 . . . . . 80 LEU N . 26851 1 385 . 1 1 93 93 SER H H 1 8.210 0.005 . 1 . . . . . 81 SER HN . 26851 1 386 . 1 1 93 93 SER C C 13 174.275 0.050 . 1 . . . . . 81 SER C . 26851 1 387 . 1 1 93 93 SER CA C 13 54.495 0.050 . 1 . . . . . 81 SER CA . 26851 1 388 . 1 1 93 93 SER CB C 13 59.037 0.050 . 1 . . . . . 81 SER CB . 26851 1 389 . 1 1 93 93 SER N N 15 118.973 0.050 . 1 . . . . . 81 SER N . 26851 1 390 . 1 1 95 95 GLY C C 13 171.494 0.050 . 1 . . . . . 83 GLY C . 26851 1 391 . 1 1 95 95 GLY CA C 13 41.889 0.050 . 1 . . . . . 83 GLY CA . 26851 1 392 . 1 1 96 96 ALA H H 1 7.676 0.005 . 1 . . . . . 84 ALA HN . 26851 1 393 . 1 1 96 96 ALA C C 13 173.567 0.050 . 1 . . . . . 84 ALA C . 26851 1 394 . 1 1 96 96 ALA CA C 13 48.892 0.050 . 1 . . . . . 84 ALA CA . 26851 1 395 . 1 1 96 96 ALA CB C 13 19.092 0.050 . 1 . . . . . 84 ALA CB . 26851 1 396 . 1 1 96 96 ALA N N 15 124.268 0.050 . 1 . . . . . 84 ALA N . 26851 1 397 . 1 1 97 97 ARG H H 1 8.557 0.005 . 1 . . . . . 85 ARG HN . 26851 1 398 . 1 1 97 97 ARG C C 13 169.695 0.050 . 1 . . . . . 85 ARG C . 26851 1 399 . 1 1 97 97 ARG CA C 13 52.276 0.050 . 1 . . . . . 85 ARG CA . 26851 1 400 . 1 1 97 97 ARG CB C 13 30.870 0.050 . 1 . . . . . 85 ARG CB . 26851 1 401 . 1 1 97 97 ARG N N 15 117.262 0.050 . 1 . . . . . 85 ARG N . 26851 1 402 . 1 1 98 98 LEU H H 1 8.531 0.005 . 1 . . . . . 86 LEU HN . 26851 1 403 . 1 1 98 98 LEU C C 13 172.256 0.050 . 1 . . . . . 86 LEU C . 26851 1 404 . 1 1 98 98 LEU CA C 13 50.323 0.050 . 1 . . . . . 86 LEU CA . 26851 1 405 . 1 1 98 98 LEU CB C 13 40.521 0.050 . 1 . . . . . 86 LEU CB . 26851 1 406 . 1 1 98 98 LEU N N 15 125.200 0.050 . 1 . . . . . 86 LEU N . 26851 1 407 . 1 1 99 99 ILE H H 1 9.027 0.005 . 1 . . . . . 87 ILE HN . 26851 1 408 . 1 1 99 99 ILE C C 13 170.935 0.050 . 1 . . . . . 87 ILE C . 26851 1 409 . 1 1 99 99 ILE CA C 13 56.837 0.050 . 1 . . . . . 87 ILE CA . 26851 1 410 . 1 1 99 99 ILE CB C 13 35.947 0.050 . 1 . . . . . 87 ILE CB . 26851 1 411 . 1 1 99 99 ILE N N 15 129.646 0.050 . 1 . . . . . 87 ILE N . 26851 1 412 . 1 1 100 100 THR H H 1 8.820 0.005 . 1 . . . . . 88 THR HN . 26851 1 413 . 1 1 100 100 THR C C 13 168.808 0.050 . 1 . . . . . 88 THR C . 26851 1 414 . 1 1 100 100 THR CA C 13 54.856 0.050 . 1 . . . . . 88 THR CA . 26851 1 415 . 1 1 100 100 THR CB C 13 65.174 0.050 . 1 . . . . . 88 THR CB . 26851 1 416 . 1 1 100 100 THR N N 15 124.410 0.050 . 1 . . . . . 88 THR N . 26851 1 417 . 1 1 101 101 ILE H H 1 7.998 0.005 . 1 . . . . . 89 ILE HN . 26851 1 418 . 1 1 101 101 ILE C C 13 171.962 0.050 . 1 . . . . . 89 ILE C . 26851 1 419 . 1 1 101 101 ILE CA C 13 56.629 0.050 . 1 . . . . . 89 ILE CA . 26851 1 420 . 1 1 101 101 ILE CB C 13 35.989 0.050 . 1 . . . . . 89 ILE CB . 26851 1 421 . 1 1 101 101 ILE N N 15 127.287 0.050 . 1 . . . . . 89 ILE N . 26851 1 422 . 1 1 102 102 GLU H H 1 8.411 0.005 . 1 . . . . . 90 GLU HN . 26851 1 423 . 1 1 102 102 GLU C C 13 171.120 0.050 . 1 . . . . . 90 GLU C . 26851 1 424 . 1 1 102 102 GLU CA C 13 50.328 0.050 . 1 . . . . . 90 GLU CA . 26851 1 425 . 1 1 102 102 GLU CB C 13 29.583 0.050 . 1 . . . . . 90 GLU CB . 26851 1 426 . 1 1 102 102 GLU N N 15 126.912 0.050 . 1 . . . . . 90 GLU N . 26851 1 427 . 1 1 103 103 ILE H H 1 6.487 0.005 . 1 . . . . . 91 ILE HN . 26851 1 428 . 1 1 103 103 ILE C C 13 171.017 0.050 . 1 . . . . . 91 ILE C . 26851 1 429 . 1 1 103 103 ILE CA C 13 59.562 0.050 . 1 . . . . . 91 ILE CA . 26851 1 430 . 1 1 103 103 ILE CB C 13 36.241 0.050 . 1 . . . . . 91 ILE CB . 26851 1 431 . 1 1 103 103 ILE N N 15 129.563 0.050 . 1 . . . . . 91 ILE N . 26851 1 432 . 1 1 104 104 ASN H H 1 9.484 0.005 . 1 . . . . . 92 ASN HN . 26851 1 433 . 1 1 104 104 ASN C C 13 172.045 0.050 . 1 . . . . . 92 ASN C . 26851 1 434 . 1 1 104 104 ASN CA C 13 47.364 0.050 . 1 . . . . . 92 ASN CA . 26851 1 435 . 1 1 104 104 ASN CB C 13 36.419 0.050 . 1 . . . . . 92 ASN CB . 26851 1 436 . 1 1 104 104 ASN N N 15 124.355 0.050 . 1 . . . . . 92 ASN N . 26851 1 437 . 1 1 105 105 PRO C C 13 176.053 0.050 . 1 . . . . . 93 PRO C . 26851 1 438 . 1 1 105 105 PRO CA C 13 61.816 0.050 . 1 . . . . . 93 PRO CA . 26851 1 439 . 1 1 105 105 PRO CB C 13 28.539 0.050 . 1 . . . . . 93 PRO CB . 26851 1 440 . 1 1 106 106 ASP H H 1 7.853 0.005 . 1 . . . . . 94 ASP HN . 26851 1 441 . 1 1 106 106 ASP C C 13 176.783 0.050 . 1 . . . . . 94 ASP C . 26851 1 442 . 1 1 106 106 ASP CA C 13 54.365 0.050 . 1 . . . . . 94 ASP CA . 26851 1 443 . 1 1 106 106 ASP CB C 13 36.508 0.050 . 1 . . . . . 94 ASP CB . 26851 1 444 . 1 1 106 106 ASP N N 15 119.857 0.050 . 1 . . . . . 94 ASP N . 26851 1 445 . 1 1 107 107 CYS H H 1 7.411 0.005 . 1 . . . . . 95 CYS HN . 26851 1 446 . 1 1 107 107 CYS C C 13 173.840 0.050 . 1 . . . . . 95 CYS C . 26851 1 447 . 1 1 107 107 CYS CA C 13 59.827 0.050 . 1 . . . . . 95 CYS CA . 26851 1 448 . 1 1 107 107 CYS CB C 13 22.695 0.050 . 1 . . . . . 95 CYS CB . 26851 1 449 . 1 1 107 107 CYS N N 15 118.921 0.050 . 1 . . . . . 95 CYS N . 26851 1 450 . 1 1 108 108 ALA H H 1 8.501 0.005 . 1 . . . . . 96 ALA HN . 26851 1 451 . 1 1 108 108 ALA C C 13 175.137 0.050 . 1 . . . . . 96 ALA C . 26851 1 452 . 1 1 108 108 ALA CA C 13 52.168 0.050 . 1 . . . . . 96 ALA CA . 26851 1 453 . 1 1 108 108 ALA CB C 13 15.658 0.050 . 1 . . . . . 96 ALA CB . 26851 1 454 . 1 1 108 108 ALA N N 15 122.932 0.050 . 1 . . . . . 96 ALA N . 26851 1 455 . 1 1 109 109 ALA H H 1 7.440 0.005 . 1 . . . . . 97 ALA HN . 26851 1 456 . 1 1 109 109 ALA C C 13 178.144 0.050 . 1 . . . . . 97 ALA C . 26851 1 457 . 1 1 109 109 ALA CA C 13 51.957 0.050 . 1 . . . . . 97 ALA CA . 26851 1 458 . 1 1 109 109 ALA CB C 13 14.334 0.050 . 1 . . . . . 97 ALA CB . 26851 1 459 . 1 1 109 109 ALA N N 15 118.668 0.050 . 1 . . . . . 97 ALA N . 26851 1 460 . 1 1 110 110 ILE H H 1 7.037 0.005 . 1 . . . . . 98 ILE HN . 26851 1 461 . 1 1 110 110 ILE C C 13 174.598 0.050 . 1 . . . . . 98 ILE C . 26851 1 462 . 1 1 110 110 ILE CA C 13 60.969 0.050 . 1 . . . . . 98 ILE CA . 26851 1 463 . 1 1 110 110 ILE CB C 13 33.102 0.050 . 1 . . . . . 98 ILE CB . 26851 1 464 . 1 1 110 110 ILE N N 15 119.929 0.050 . 1 . . . . . 98 ILE N . 26851 1 465 . 1 1 111 111 THR H H 1 8.560 0.005 . 1 . . . . . 99 THR HN . 26851 1 466 . 1 1 111 111 THR C C 13 173.593 0.050 . 1 . . . . . 99 THR C . 26851 1 467 . 1 1 111 111 THR CA C 13 64.545 0.050 . 1 . . . . . 99 THR CA . 26851 1 468 . 1 1 111 111 THR CB C 13 63.745 0.050 . 1 . . . . . 99 THR CB . 26851 1 469 . 1 1 111 111 THR N N 15 118.037 0.050 . 1 . . . . . 99 THR N . 26851 1 470 . 1 1 112 112 GLN H H 1 8.063 0.005 . 1 . . . . . 100 GLN HN . 26851 1 471 . 1 1 112 112 GLN C C 13 175.173 0.050 . 1 . . . . . 100 GLN C . 26851 1 472 . 1 1 112 112 GLN CA C 13 55.583 0.050 . 1 . . . . . 100 GLN CA . 26851 1 473 . 1 1 112 112 GLN CB C 13 25.088 0.050 . 1 . . . . . 100 GLN CB . 26851 1 474 . 1 1 112 112 GLN N N 15 118.790 0.050 . 1 . . . . . 100 GLN N . 26851 1 475 . 1 1 113 113 ARG H H 1 7.077 0.005 . 1 . . . . . 101 ARG HN . 26851 1 476 . 1 1 113 113 ARG C C 13 176.066 0.050 . 1 . . . . . 101 ARG C . 26851 1 477 . 1 1 113 113 ARG CA C 13 55.257 0.050 . 1 . . . . . 101 ARG CA . 26851 1 478 . 1 1 113 113 ARG CB C 13 26.183 0.050 . 1 . . . . . 101 ARG CB . 26851 1 479 . 1 1 113 113 ARG N N 15 117.482 0.050 . 1 . . . . . 101 ARG N . 26851 1 480 . 1 1 114 114 MET H H 1 8.756 0.005 . 1 . . . . . 102 MET HN . 26851 1 481 . 1 1 114 114 MET C C 13 176.194 0.050 . 1 . . . . . 102 MET C . 26851 1 482 . 1 1 114 114 MET CA C 13 55.008 0.050 . 1 . . . . . 102 MET CA . 26851 1 483 . 1 1 114 114 MET CB C 13 30.308 0.050 . 1 . . . . . 102 MET CB . 26851 1 484 . 1 1 114 114 MET N N 15 123.994 0.050 . 1 . . . . . 102 MET N . 26851 1 485 . 1 1 115 115 VAL H H 1 8.513 0.005 . 1 . . . . . 103 VAL HN . 26851 1 486 . 1 1 115 115 VAL C C 13 175.146 0.050 . 1 . . . . . 103 VAL C . 26851 1 487 . 1 1 115 115 VAL CA C 13 62.071 0.050 . 1 . . . . . 103 VAL CA . 26851 1 488 . 1 1 115 115 VAL CB C 13 28.081 0.050 . 1 . . . . . 103 VAL CB . 26851 1 489 . 1 1 115 115 VAL N N 15 115.716 0.050 . 1 . . . . . 103 VAL N . 26851 1 490 . 1 1 116 116 ASP H H 1 7.783 0.005 . 1 . . . . . 104 ASP HN . 26851 1 491 . 1 1 116 116 ASP C C 13 177.288 0.050 . 1 . . . . . 104 ASP C . 26851 1 492 . 1 1 116 116 ASP CA C 13 53.752 0.050 . 1 . . . . . 104 ASP CA . 26851 1 493 . 1 1 116 116 ASP CB C 13 37.602 0.050 . 1 . . . . . 104 ASP CB . 26851 1 494 . 1 1 116 116 ASP N N 15 120.477 0.050 . 1 . . . . . 104 ASP N . 26851 1 495 . 1 1 117 117 PHE H H 1 8.468 0.005 . 1 . . . . . 105 PHE HN . 26851 1 496 . 1 1 117 117 PHE C C 13 174.632 0.050 . 1 . . . . . 105 PHE C . 26851 1 497 . 1 1 117 117 PHE CA C 13 58.629 0.050 . 1 . . . . . 105 PHE CA . 26851 1 498 . 1 1 117 117 PHE CB C 13 35.992 0.050 . 1 . . . . . 105 PHE CB . 26851 1 499 . 1 1 117 117 PHE N N 15 122.676 0.050 . 1 . . . . . 105 PHE N . 26851 1 500 . 1 1 118 118 ALA H H 1 8.302 0.005 . 1 . . . . . 106 ALA HN . 26851 1 501 . 1 1 118 118 ALA C C 13 173.114 0.050 . 1 . . . . . 106 ALA C . 26851 1 502 . 1 1 118 118 ALA CA C 13 49.656 0.050 . 1 . . . . . 106 ALA CA . 26851 1 503 . 1 1 118 118 ALA CB C 13 17.883 0.050 . 1 . . . . . 106 ALA CB . 26851 1 504 . 1 1 118 118 ALA N N 15 116.408 0.050 . 1 . . . . . 106 ALA N . 26851 1 505 . 1 1 119 119 GLY H H 1 7.438 0.005 . 1 . . . . . 107 GLY HN . 26851 1 506 . 1 1 119 119 GLY C C 13 173.413 0.050 . 1 . . . . . 107 GLY C . 26851 1 507 . 1 1 119 119 GLY CA C 13 42.988 0.050 . 1 . . . . . 107 GLY CA . 26851 1 508 . 1 1 119 119 GLY N N 15 102.242 0.050 . 1 . . . . . 107 GLY N . 26851 1 509 . 1 1 120 120 VAL H H 1 7.266 0.005 . 1 . . . . . 108 VAL HN . 26851 1 510 . 1 1 120 120 VAL C C 13 173.327 0.050 . 1 . . . . . 108 VAL C . 26851 1 511 . 1 1 120 120 VAL CA C 13 56.202 0.050 . 1 . . . . . 108 VAL CA . 26851 1 512 . 1 1 120 120 VAL CB C 13 27.567 0.050 . 1 . . . . . 108 VAL CB . 26851 1 513 . 1 1 120 120 VAL N N 15 108.203 0.050 . 1 . . . . . 108 VAL N . 26851 1 514 . 1 1 121 121 LYS H H 1 7.824 0.005 . 1 . . . . . 109 LYS HN . 26851 1 515 . 1 1 121 121 LYS C C 13 174.341 0.050 . 1 . . . . . 109 LYS C . 26851 1 516 . 1 1 121 121 LYS CA C 13 56.409 0.050 . 1 . . . . . 109 LYS CA . 26851 1 517 . 1 1 121 121 LYS CB C 13 28.860 0.050 . 1 . . . . . 109 LYS CB . 26851 1 518 . 1 1 121 121 LYS N N 15 122.481 0.050 . 1 . . . . . 109 LYS N . 26851 1 519 . 1 1 122 122 ASP H H 1 8.506 0.005 . 1 . . . . . 110 ASP HN . 26851 1 520 . 1 1 122 122 ASP C C 13 174.236 0.050 . 1 . . . . . 110 ASP C . 26851 1 521 . 1 1 122 122 ASP CA C 13 52.709 0.050 . 1 . . . . . 110 ASP CA . 26851 1 522 . 1 1 122 122 ASP CB C 13 36.438 0.050 . 1 . . . . . 110 ASP CB . 26851 1 523 . 1 1 122 122 ASP N N 15 116.147 0.050 . 1 . . . . . 110 ASP N . 26851 1 524 . 1 1 123 123 LYS H H 1 7.465 0.005 . 1 . . . . . 111 LYS HN . 26851 1 525 . 1 1 123 123 LYS C C 13 172.491 0.050 . 1 . . . . . 111 LYS C . 26851 1 526 . 1 1 123 123 LYS CA C 13 53.107 0.050 . 1 . . . . . 111 LYS CA . 26851 1 527 . 1 1 123 123 LYS CB C 13 31.625 0.050 . 1 . . . . . 111 LYS CB . 26851 1 528 . 1 1 123 123 LYS N N 15 116.447 0.050 . 1 . . . . . 111 LYS N . 26851 1 529 . 1 1 124 124 VAL H H 1 7.034 0.005 . 1 . . . . . 112 VAL HN . 26851 1 530 . 1 1 124 124 VAL C C 13 172.423 0.050 . 1 . . . . . 112 VAL C . 26851 1 531 . 1 1 124 124 VAL CA C 13 58.623 0.050 . 1 . . . . . 112 VAL CA . 26851 1 532 . 1 1 124 124 VAL CB C 13 30.966 0.050 . 1 . . . . . 112 VAL CB . 26851 1 533 . 1 1 124 124 VAL N N 15 119.211 0.050 . 1 . . . . . 112 VAL N . 26851 1 534 . 1 1 125 125 THR H H 1 9.089 0.005 . 1 . . . . . 113 THR HN . 26851 1 535 . 1 1 125 125 THR C C 13 169.131 0.050 . 1 . . . . . 113 THR C . 26851 1 536 . 1 1 125 125 THR CA C 13 58.737 0.050 . 1 . . . . . 113 THR CA . 26851 1 537 . 1 1 125 125 THR CB C 13 67.677 0.050 . 1 . . . . . 113 THR CB . 26851 1 538 . 1 1 125 125 THR N N 15 125.729 0.050 . 1 . . . . . 113 THR N . 26851 1 539 . 1 1 126 126 LEU H H 1 8.728 0.005 . 1 . . . . . 114 LEU HN . 26851 1 540 . 1 1 126 126 LEU C C 13 172.846 0.050 . 1 . . . . . 114 LEU C . 26851 1 541 . 1 1 126 126 LEU CA C 13 50.477 0.050 . 1 . . . . . 114 LEU CA . 26851 1 542 . 1 1 126 126 LEU CB C 13 39.574 0.050 . 1 . . . . . 114 LEU CB . 26851 1 543 . 1 1 126 126 LEU N N 15 130.907 0.050 . 1 . . . . . 114 LEU N . 26851 1 544 . 1 1 127 127 VAL H H 1 9.287 0.005 . 1 . . . . . 115 VAL HN . 26851 1 545 . 1 1 127 127 VAL C C 13 170.994 0.050 . 1 . . . . . 115 VAL C . 26851 1 546 . 1 1 127 127 VAL CA C 13 58.406 0.050 . 1 . . . . . 115 VAL CA . 26851 1 547 . 1 1 127 127 VAL CB C 13 30.024 0.050 . 1 . . . . . 115 VAL CB . 26851 1 548 . 1 1 127 127 VAL N N 15 130.534 0.050 . 1 . . . . . 115 VAL N . 26851 1 549 . 1 1 128 128 VAL H H 1 8.171 0.005 . 1 . . . . . 116 VAL HN . 26851 1 550 . 1 1 128 128 VAL C C 13 173.267 0.050 . 1 . . . . . 116 VAL C . 26851 1 551 . 1 1 128 128 VAL CA C 13 57.773 0.050 . 1 . . . . . 116 VAL CA . 26851 1 552 . 1 1 128 128 VAL CB C 13 27.368 0.050 . 1 . . . . . 116 VAL CB . 26851 1 553 . 1 1 128 128 VAL N N 15 126.946 0.050 . 1 . . . . . 116 VAL N . 26851 1 554 . 1 1 129 129 GLY H H 1 7.975 0.005 . 1 . . . . . 117 GLY HN . 26851 1 555 . 1 1 129 129 GLY C C 13 166.710 0.050 . 1 . . . . . 117 GLY C . 26851 1 556 . 1 1 129 129 GLY CA C 13 40.579 0.050 . 1 . . . . . 117 GLY CA . 26851 1 557 . 1 1 129 129 GLY N N 15 116.677 0.050 . 1 . . . . . 117 GLY N . 26851 1 558 . 1 1 130 130 ALA H H 1 8.567 0.005 . 1 . . . . . 118 ALA HN . 26851 1 559 . 1 1 130 130 ALA C C 13 177.714 0.050 . 1 . . . . . 118 ALA C . 26851 1 560 . 1 1 130 130 ALA CA C 13 47.641 0.050 . 1 . . . . . 118 ALA CA . 26851 1 561 . 1 1 130 130 ALA CB C 13 15.319 0.050 . 1 . . . . . 118 ALA CB . 26851 1 562 . 1 1 130 130 ALA N N 15 119.693 0.050 . 1 . . . . . 118 ALA N . 26851 1 563 . 1 1 131 131 SER H H 1 11.140 0.005 . 1 . . . . . 119 SER HN . 26851 1 564 . 1 1 131 131 SER C C 13 173.044 0.050 . 1 . . . . . 119 SER C . 26851 1 565 . 1 1 131 131 SER CA C 13 59.898 0.050 . 1 . . . . . 119 SER CA . 26851 1 566 . 1 1 131 131 SER CB C 13 57.973 0.050 . 1 . . . . . 119 SER CB . 26851 1 567 . 1 1 131 131 SER N N 15 125.223 0.050 . 1 . . . . . 119 SER N . 26851 1 568 . 1 1 132 132 GLN H H 1 9.898 0.005 . 1 . . . . . 120 GLN HN . 26851 1 569 . 1 1 132 132 GLN C C 13 173.113 0.050 . 1 . . . . . 120 GLN C . 26851 1 570 . 1 1 132 132 GLN CA C 13 55.120 0.050 . 1 . . . . . 120 GLN CA . 26851 1 571 . 1 1 132 132 GLN CB C 13 22.980 0.050 . 1 . . . . . 120 GLN CB . 26851 1 572 . 1 1 132 132 GLN N N 15 121.544 0.050 . 1 . . . . . 120 GLN N . 26851 1 573 . 1 1 133 133 ASP H H 1 7.438 0.005 . 1 . . . . . 121 ASP HN . 26851 1 574 . 1 1 133 133 ASP C C 13 175.473 0.050 . 1 . . . . . 121 ASP C . 26851 1 575 . 1 1 133 133 ASP CA C 13 52.175 0.050 . 1 . . . . . 121 ASP CA . 26851 1 576 . 1 1 133 133 ASP CB C 13 37.929 0.050 . 1 . . . . . 121 ASP CB . 26851 1 577 . 1 1 133 133 ASP N N 15 118.516 0.050 . 1 . . . . . 121 ASP N . 26851 1 578 . 1 1 134 134 ILE H H 1 7.866 0.005 . 1 . . . . . 122 ILE HN . 26851 1 579 . 1 1 134 134 ILE C C 13 175.382 0.050 . 1 . . . . . 122 ILE C . 26851 1 580 . 1 1 134 134 ILE CA C 13 57.658 0.050 . 1 . . . . . 122 ILE CA . 26851 1 581 . 1 1 134 134 ILE CB C 13 33.604 0.050 . 1 . . . . . 122 ILE CB . 26851 1 582 . 1 1 134 134 ILE N N 15 120.995 0.050 . 1 . . . . . 122 ILE N . 26851 1 583 . 1 1 135 135 ILE H H 1 8.712 0.005 . 1 . . . . . 123 ILE HN . 26851 1 584 . 1 1 135 135 ILE C C 13 172.475 0.050 . 1 . . . . . 123 ILE C . 26851 1 585 . 1 1 135 135 ILE CA C 13 64.976 0.050 . 1 . . . . . 123 ILE CA . 26851 1 586 . 1 1 135 135 ILE CB C 13 33.073 0.050 . 1 . . . . . 123 ILE CB . 26851 1 587 . 1 1 135 135 ILE N N 15 121.474 0.050 . 1 . . . . . 123 ILE N . 26851 1 588 . 1 1 136 136 PRO C C 13 173.888 0.050 . 1 . . . . . 124 PRO C . 26851 1 589 . 1 1 136 136 PRO CA C 13 62.016 0.050 . 1 . . . . . 124 PRO CA . 26851 1 590 . 1 1 136 136 PRO CB C 13 27.800 0.050 . 1 . . . . . 124 PRO CB . 26851 1 591 . 1 1 137 137 GLN H H 1 7.988 0.005 . 1 . . . . . 125 GLN HN . 26851 1 592 . 1 1 137 137 GLN C C 13 174.177 0.050 . 1 . . . . . 125 GLN C . 26851 1 593 . 1 1 137 137 GLN CA C 13 52.150 0.050 . 1 . . . . . 125 GLN CA . 26851 1 594 . 1 1 137 137 GLN CB C 13 26.920 0.050 . 1 . . . . . 125 GLN CB . 26851 1 595 . 1 1 137 137 GLN N N 15 114.358 0.050 . 1 . . . . . 125 GLN N . 26851 1 596 . 1 1 138 138 LEU H H 1 7.554 0.005 . 1 . . . . . 126 LEU HN . 26851 1 597 . 1 1 138 138 LEU C C 13 176.209 0.050 . 1 . . . . . 126 LEU C . 26851 1 598 . 1 1 138 138 LEU CA C 13 56.203 0.050 . 1 . . . . . 126 LEU CA . 26851 1 599 . 1 1 138 138 LEU CB C 13 38.251 0.050 . 1 . . . . . 126 LEU CB . 26851 1 600 . 1 1 138 138 LEU N N 15 121.646 0.050 . 1 . . . . . 126 LEU N . 26851 1 601 . 1 1 139 139 LYS H H 1 8.695 0.005 . 1 . . . . . 127 LYS HN . 26851 1 602 . 1 1 139 139 LYS C C 13 176.609 0.050 . 1 . . . . . 127 LYS C . 26851 1 603 . 1 1 139 139 LYS CA C 13 56.535 0.050 . 1 . . . . . 127 LYS CA . 26851 1 604 . 1 1 139 139 LYS CB C 13 29.176 0.050 . 1 . . . . . 127 LYS CB . 26851 1 605 . 1 1 139 139 LYS N N 15 117.256 0.050 . 1 . . . . . 127 LYS N . 26851 1 606 . 1 1 140 140 LYS H H 1 7.838 0.005 . 1 . . . . . 128 LYS HN . 26851 1 607 . 1 1 140 140 LYS C C 13 175.798 0.050 . 1 . . . . . 128 LYS C . 26851 1 608 . 1 1 140 140 LYS CA C 13 54.716 0.050 . 1 . . . . . 128 LYS CA . 26851 1 609 . 1 1 140 140 LYS CB C 13 29.553 0.050 . 1 . . . . . 128 LYS CB . 26851 1 610 . 1 1 140 140 LYS N N 15 116.185 0.050 . 1 . . . . . 128 LYS N . 26851 1 611 . 1 1 141 141 LYS H H 1 8.285 0.005 . 1 . . . . . 129 LYS HN . 26851 1 612 . 1 1 141 141 LYS C C 13 174.317 0.050 . 1 . . . . . 129 LYS C . 26851 1 613 . 1 1 141 141 LYS CA C 13 53.987 0.050 . 1 . . . . . 129 LYS CA . 26851 1 614 . 1 1 141 141 LYS CB C 13 30.193 0.050 . 1 . . . . . 129 LYS CB . 26851 1 615 . 1 1 141 141 LYS N N 15 116.140 0.050 . 1 . . . . . 129 LYS N . 26851 1 616 . 1 1 142 142 TYR H H 1 7.172 0.005 . 1 . . . . . 130 TYR HN . 26851 1 617 . 1 1 142 142 TYR C C 13 171.636 0.050 . 1 . . . . . 130 TYR C . 26851 1 618 . 1 1 142 142 TYR CA C 13 55.050 0.050 . 1 . . . . . 130 TYR CA . 26851 1 619 . 1 1 142 142 TYR CB C 13 34.497 0.050 . 1 . . . . . 130 TYR CB . 26851 1 620 . 1 1 142 142 TYR N N 15 114.293 0.050 . 1 . . . . . 130 TYR N . 26851 1 621 . 1 1 143 143 ASP H H 1 7.609 0.005 . 1 . . . . . 131 ASP HN . 26851 1 622 . 1 1 143 143 ASP C C 13 171.935 0.050 . 1 . . . . . 131 ASP C . 26851 1 623 . 1 1 143 143 ASP CA C 13 52.450 0.050 . 1 . . . . . 131 ASP CA . 26851 1 624 . 1 1 143 143 ASP CB C 13 35.773 0.050 . 1 . . . . . 131 ASP CB . 26851 1 625 . 1 1 143 143 ASP N N 15 116.894 0.050 . 1 . . . . . 131 ASP N . 26851 1 626 . 1 1 144 144 VAL H H 1 7.176 0.005 . 1 . . . . . 132 VAL HN . 26851 1 627 . 1 1 144 144 VAL C C 13 171.743 0.050 . 1 . . . . . 132 VAL C . 26851 1 628 . 1 1 144 144 VAL CA C 13 58.382 0.050 . 1 . . . . . 132 VAL CA . 26851 1 629 . 1 1 144 144 VAL CB C 13 30.186 0.050 . 1 . . . . . 132 VAL CB . 26851 1 630 . 1 1 144 144 VAL N N 15 118.161 0.050 . 1 . . . . . 132 VAL N . 26851 1 631 . 1 1 145 145 ASP H H 1 8.747 0.005 . 1 . . . . . 133 ASP HN . 26851 1 632 . 1 1 145 145 ASP C C 13 171.439 0.050 . 1 . . . . . 133 ASP C . 26851 1 633 . 1 1 145 145 ASP CA C 13 52.136 0.050 . 1 . . . . . 133 ASP CA . 26851 1 634 . 1 1 145 145 ASP CB C 13 37.758 0.050 . 1 . . . . . 133 ASP CB . 26851 1 635 . 1 1 145 145 ASP N N 15 125.371 0.050 . 1 . . . . . 133 ASP N . 26851 1 636 . 1 1 146 146 THR H H 1 6.970 0.005 . 1 . . . . . 134 THR HN . 26851 1 637 . 1 1 146 146 THR C C 13 170.925 0.050 . 1 . . . . . 134 THR C . 26851 1 638 . 1 1 146 146 THR CA C 13 55.971 0.050 . 1 . . . . . 134 THR CA . 26851 1 639 . 1 1 146 146 THR CB C 13 69.582 0.050 . 1 . . . . . 134 THR CB . 26851 1 640 . 1 1 146 146 THR N N 15 102.835 0.050 . 1 . . . . . 134 THR N . 26851 1 641 . 1 1 147 147 LEU H H 1 8.349 0.005 . 1 . . . . . 135 LEU HN . 26851 1 642 . 1 1 147 147 LEU C C 13 172.708 0.050 . 1 . . . . . 135 LEU C . 26851 1 643 . 1 1 147 147 LEU CA C 13 49.961 0.050 . 1 . . . . . 135 LEU CA . 26851 1 644 . 1 1 147 147 LEU CB C 13 39.700 0.050 . 1 . . . . . 135 LEU CB . 26851 1 645 . 1 1 147 147 LEU N N 15 118.872 0.050 . 1 . . . . . 135 LEU N . 26851 1 646 . 1 1 148 148 ASP H H 1 8.393 0.005 . 1 . . . . . 136 ASP HN . 26851 1 647 . 1 1 148 148 ASP C C 13 174.322 0.050 . 1 . . . . . 136 ASP C . 26851 1 648 . 1 1 148 148 ASP CA C 13 53.164 0.050 . 1 . . . . . 136 ASP CA . 26851 1 649 . 1 1 148 148 ASP CB C 13 39.623 0.050 . 1 . . . . . 136 ASP CB . 26851 1 650 . 1 1 148 148 ASP N N 15 119.375 0.050 . 1 . . . . . 136 ASP N . 26851 1 651 . 1 1 149 149 MET H H 1 7.611 0.005 . 1 . . . . . 137 MET HN . 26851 1 652 . 1 1 149 149 MET C C 13 169.654 0.050 . 1 . . . . . 137 MET C . 26851 1 653 . 1 1 149 149 MET CA C 13 51.012 0.050 . 1 . . . . . 137 MET CA . 26851 1 654 . 1 1 149 149 MET CB C 13 31.937 0.050 . 1 . . . . . 137 MET CB . 26851 1 655 . 1 1 149 149 MET N N 15 119.798 0.050 . 1 . . . . . 137 MET N . 26851 1 656 . 1 1 150 150 VAL H H 1 9.135 0.005 . 1 . . . . . 138 VAL HN . 26851 1 657 . 1 1 150 150 VAL C C 13 171.036 0.050 . 1 . . . . . 138 VAL C . 26851 1 658 . 1 1 150 150 VAL CA C 13 56.481 0.050 . 1 . . . . . 138 VAL CA . 26851 1 659 . 1 1 150 150 VAL CB C 13 31.860 0.050 . 1 . . . . . 138 VAL CB . 26851 1 660 . 1 1 150 150 VAL N N 15 126.885 0.050 . 1 . . . . . 138 VAL N . 26851 1 661 . 1 1 151 151 PHE H H 1 9.507 0.005 . 1 . . . . . 139 PHE HN . 26851 1 662 . 1 1 151 151 PHE C C 13 170.906 0.050 . 1 . . . . . 139 PHE C . 26851 1 663 . 1 1 151 151 PHE CA C 13 50.834 0.050 . 1 . . . . . 139 PHE CA . 26851 1 664 . 1 1 151 151 PHE CB C 13 37.361 0.050 . 1 . . . . . 139 PHE CB . 26851 1 665 . 1 1 151 151 PHE N N 15 128.667 0.050 . 1 . . . . . 139 PHE N . 26851 1 666 . 1 1 152 152 LEU H H 1 8.739 0.005 . 1 . . . . . 140 LEU HN . 26851 1 667 . 1 1 152 152 LEU C C 13 170.897 0.050 . 1 . . . . . 140 LEU C . 26851 1 668 . 1 1 152 152 LEU CA C 13 52.597 0.050 . 1 . . . . . 140 LEU CA . 26851 1 669 . 1 1 152 152 LEU CB C 13 36.958 0.050 . 1 . . . . . 140 LEU CB . 26851 1 670 . 1 1 152 152 LEU N N 15 127.495 0.050 . 1 . . . . . 140 LEU N . 26851 1 671 . 1 1 153 153 ASP H H 1 7.135 0.005 . 1 . . . . . 141 ASP HN . 26851 1 672 . 1 1 153 153 ASP C C 13 172.175 0.050 . 1 . . . . . 141 ASP C . 26851 1 673 . 1 1 153 153 ASP CA C 13 49.749 0.050 . 1 . . . . . 141 ASP CA . 26851 1 674 . 1 1 153 153 ASP CB C 13 38.459 0.050 . 1 . . . . . 141 ASP CB . 26851 1 675 . 1 1 153 153 ASP N N 15 118.552 0.050 . 1 . . . . . 141 ASP N . 26851 1 676 . 1 1 154 154 HIS H H 1 10.532 0.005 . 1 . . . . . 142 HIS HN . 26851 1 677 . 1 1 154 154 HIS C C 13 172.692 0.050 . 1 . . . . . 142 HIS C . 26851 1 678 . 1 1 154 154 HIS CA C 13 50.833 0.050 . 1 . . . . . 142 HIS CA . 26851 1 679 . 1 1 154 154 HIS CB C 13 22.523 0.050 . 1 . . . . . 142 HIS CB . 26851 1 680 . 1 1 154 154 HIS N N 15 123.769 0.050 . 1 . . . . . 142 HIS N . 26851 1 681 . 1 1 155 155 TRP H H 1 5.846 0.005 . 1 . . . . . 143 TRP HN . 26851 1 682 . 1 1 155 155 TRP C C 13 176.231 0.050 . 1 . . . . . 143 TRP C . 26851 1 683 . 1 1 155 155 TRP CA C 13 53.868 0.050 . 1 . . . . . 143 TRP CA . 26851 1 684 . 1 1 155 155 TRP CB C 13 26.991 0.050 . 1 . . . . . 143 TRP CB . 26851 1 685 . 1 1 155 155 TRP N N 15 121.353 0.050 . 1 . . . . . 143 TRP N . 26851 1 686 . 1 1 156 156 LYS H H 1 8.159 0.005 . 1 . . . . . 144 LYS HN . 26851 1 687 . 1 1 156 156 LYS C C 13 176.199 0.050 . 1 . . . . . 144 LYS C . 26851 1 688 . 1 1 156 156 LYS CA C 13 53.255 0.050 . 1 . . . . . 144 LYS CA . 26851 1 689 . 1 1 156 156 LYS CB C 13 24.518 0.050 . 1 . . . . . 144 LYS CB . 26851 1 690 . 1 1 156 156 LYS N N 15 116.921 0.050 . 1 . . . . . 144 LYS N . 26851 1 691 . 1 1 157 157 ASP H H 1 8.404 0.005 . 1 . . . . . 145 ASP HN . 26851 1 692 . 1 1 157 157 ASP C C 13 174.033 0.050 . 1 . . . . . 145 ASP C . 26851 1 693 . 1 1 157 157 ASP CA C 13 51.641 0.050 . 1 . . . . . 145 ASP CA . 26851 1 694 . 1 1 157 157 ASP CB C 13 35.791 0.050 . 1 . . . . . 145 ASP CB . 26851 1 695 . 1 1 157 157 ASP N N 15 117.044 0.050 . 1 . . . . . 145 ASP N . 26851 1 696 . 1 1 158 158 ARG H H 1 7.655 0.005 . 1 . . . . . 146 ARG HN . 26851 1 697 . 1 1 158 158 ARG C C 13 174.767 0.050 . 1 . . . . . 146 ARG C . 26851 1 698 . 1 1 158 158 ARG CA C 13 51.744 0.050 . 1 . . . . . 146 ARG CA . 26851 1 699 . 1 1 158 158 ARG CB C 13 25.370 0.050 . 1 . . . . . 146 ARG CB . 26851 1 700 . 1 1 158 158 ARG N N 15 115.799 0.050 . 1 . . . . . 146 ARG N . 26851 1 701 . 1 1 159 159 TYR H H 1 7.225 0.005 . 1 . . . . . 147 TYR HN . 26851 1 702 . 1 1 159 159 TYR C C 13 174.849 0.050 . 1 . . . . . 147 TYR C . 26851 1 703 . 1 1 159 159 TYR CA C 13 57.212 0.050 . 1 . . . . . 147 TYR CA . 26851 1 704 . 1 1 159 159 TYR CB C 13 31.876 0.050 . 1 . . . . . 147 TYR CB . 26851 1 705 . 1 1 159 159 TYR N N 15 120.399 0.050 . 1 . . . . . 147 TYR N . 26851 1 706 . 1 1 160 160 LEU H H 1 9.565 0.005 . 1 . . . . . 148 LEU HN . 26851 1 707 . 1 1 160 160 LEU C C 13 171.235 0.050 . 1 . . . . . 148 LEU C . 26851 1 708 . 1 1 160 160 LEU CA C 13 56.157 0.050 . 1 . . . . . 148 LEU CA . 26851 1 709 . 1 1 160 160 LEU CB C 13 35.091 0.050 . 1 . . . . . 148 LEU CB . 26851 1 710 . 1 1 160 160 LEU N N 15 119.145 0.050 . 1 . . . . . 148 LEU N . 26851 1 711 . 1 1 161 161 PRO C C 13 177.308 0.050 . 1 . . . . . 149 PRO C . 26851 1 712 . 1 1 161 161 PRO CA C 13 63.242 0.050 . 1 . . . . . 149 PRO CA . 26851 1 713 . 1 1 162 162 ASP H H 1 8.111 0.005 . 1 . . . . . 150 ASP HN . 26851 1 714 . 1 1 162 162 ASP C C 13 175.630 0.050 . 1 . . . . . 150 ASP C . 26851 1 715 . 1 1 162 162 ASP CA C 13 54.682 0.050 . 1 . . . . . 150 ASP CA . 26851 1 716 . 1 1 162 162 ASP CB C 13 35.316 0.050 . 1 . . . . . 150 ASP CB . 26851 1 717 . 1 1 162 162 ASP N N 15 117.919 0.050 . 1 . . . . . 150 ASP N . 26851 1 718 . 1 1 163 163 THR H H 1 7.710 0.005 . 1 . . . . . 151 THR HN . 26851 1 719 . 1 1 163 163 THR C C 13 173.792 0.050 . 1 . . . . . 151 THR C . 26851 1 720 . 1 1 163 163 THR CA C 13 66.439 0.050 . 1 . . . . . 151 THR CA . 26851 1 721 . 1 1 163 163 THR CB C 13 64.550 0.050 . 1 . . . . . 151 THR CB . 26851 1 722 . 1 1 163 163 THR N N 15 121.638 0.050 . 1 . . . . . 151 THR N . 26851 1 723 . 1 1 164 164 LEU H H 1 7.910 0.005 . 1 . . . . . 152 LEU HN . 26851 1 724 . 1 1 164 164 LEU C C 13 177.430 0.050 . 1 . . . . . 152 LEU C . 26851 1 725 . 1 1 164 164 LEU CA C 13 54.665 0.050 . 1 . . . . . 152 LEU CA . 26851 1 726 . 1 1 164 164 LEU CB C 13 36.687 0.050 . 1 . . . . . 152 LEU CB . 26851 1 727 . 1 1 164 164 LEU N N 15 120.392 0.050 . 1 . . . . . 152 LEU N . 26851 1 728 . 1 1 165 165 LEU H H 1 7.997 0.005 . 1 . . . . . 153 LEU HN . 26851 1 729 . 1 1 165 165 LEU C C 13 176.444 0.050 . 1 . . . . . 153 LEU C . 26851 1 730 . 1 1 165 165 LEU CA C 13 54.508 0.050 . 1 . . . . . 153 LEU CA . 26851 1 731 . 1 1 165 165 LEU CB C 13 39.273 0.050 . 1 . . . . . 153 LEU CB . 26851 1 732 . 1 1 165 165 LEU N N 15 122.440 0.050 . 1 . . . . . 153 LEU N . 26851 1 733 . 1 1 166 166 LEU H H 1 8.481 0.005 . 1 . . . . . 154 LEU HN . 26851 1 734 . 1 1 166 166 LEU C C 13 175.643 0.050 . 1 . . . . . 154 LEU C . 26851 1 735 . 1 1 166 166 LEU CA C 13 55.658 0.050 . 1 . . . . . 154 LEU CA . 26851 1 736 . 1 1 166 166 LEU CB C 13 38.572 0.050 . 1 . . . . . 154 LEU CB . 26851 1 737 . 1 1 166 166 LEU N N 15 120.549 0.050 . 1 . . . . . 154 LEU N . 26851 1 738 . 1 1 167 167 GLU H H 1 7.392 0.005 . 1 . . . . . 155 GLU HN . 26851 1 739 . 1 1 167 167 GLU C C 13 177.946 0.050 . 1 . . . . . 155 GLU C . 26851 1 740 . 1 1 167 167 GLU CA C 13 55.349 0.050 . 1 . . . . . 155 GLU CA . 26851 1 741 . 1 1 167 167 GLU CB C 13 26.703 0.050 . 1 . . . . . 155 GLU CB . 26851 1 742 . 1 1 167 167 GLU N N 15 117.537 0.050 . 1 . . . . . 155 GLU N . 26851 1 743 . 1 1 168 168 GLU H H 1 8.685 0.005 . 1 . . . . . 156 GLU HN . 26851 1 744 . 1 1 168 168 GLU C C 13 176.127 0.050 . 1 . . . . . 156 GLU C . 26851 1 745 . 1 1 168 168 GLU CA C 13 56.140 0.050 . 1 . . . . . 156 GLU CA . 26851 1 746 . 1 1 168 168 GLU CB C 13 26.453 0.050 . 1 . . . . . 156 GLU CB . 26851 1 747 . 1 1 168 168 GLU N N 15 123.711 0.050 . 1 . . . . . 156 GLU N . 26851 1 748 . 1 1 169 169 CYS H H 1 8.104 0.005 . 1 . . . . . 157 CYS HN . 26851 1 749 . 1 1 169 169 CYS C C 13 172.067 0.050 . 1 . . . . . 157 CYS C . 26851 1 750 . 1 1 169 169 CYS CA C 13 58.061 0.050 . 1 . . . . . 157 CYS CA . 26851 1 751 . 1 1 169 169 CYS CB C 13 24.681 0.050 . 1 . . . . . 157 CYS CB . 26851 1 752 . 1 1 169 169 CYS N N 15 113.573 0.050 . 1 . . . . . 157 CYS N . 26851 1 753 . 1 1 170 170 GLY H H 1 7.765 0.005 . 1 . . . . . 158 GLY HN . 26851 1 754 . 1 1 170 170 GLY C C 13 173.560 0.050 . 1 . . . . . 158 GLY C . 26851 1 755 . 1 1 170 170 GLY CA C 13 43.968 0.050 . 1 . . . . . 158 GLY CA . 26851 1 756 . 1 1 170 170 GLY N N 15 108.563 0.050 . 1 . . . . . 158 GLY N . 26851 1 757 . 1 1 171 171 LEU H H 1 7.370 0.005 . 1 . . . . . 159 LEU HN . 26851 1 758 . 1 1 171 171 LEU C C 13 172.684 0.050 . 1 . . . . . 159 LEU C . 26851 1 759 . 1 1 171 171 LEU CA C 13 52.529 0.050 . 1 . . . . . 159 LEU CA . 26851 1 760 . 1 1 171 171 LEU CB C 13 39.951 0.050 . 1 . . . . . 159 LEU CB . 26851 1 761 . 1 1 171 171 LEU N N 15 118.110 0.050 . 1 . . . . . 159 LEU N . 26851 1 762 . 1 1 172 172 LEU H H 1 7.992 0.005 . 1 . . . . . 160 LEU HN . 26851 1 763 . 1 1 172 172 LEU C C 13 172.740 0.050 . 1 . . . . . 160 LEU C . 26851 1 764 . 1 1 172 172 LEU CA C 13 49.598 0.050 . 1 . . . . . 160 LEU CA . 26851 1 765 . 1 1 172 172 LEU CB C 13 38.917 0.050 . 1 . . . . . 160 LEU CB . 26851 1 766 . 1 1 172 172 LEU N N 15 117.123 0.050 . 1 . . . . . 160 LEU N . 26851 1 767 . 1 1 173 173 ARG H H 1 8.809 0.005 . 1 . . . . . 161 ARG HN . 26851 1 768 . 1 1 173 173 ARG C C 13 173.356 0.050 . 1 . . . . . 161 ARG C . 26851 1 769 . 1 1 173 173 ARG CA C 13 49.523 0.050 . 1 . . . . . 161 ARG CA . 26851 1 770 . 1 1 173 173 ARG CB C 13 29.540 0.050 . 1 . . . . . 161 ARG CB . 26851 1 771 . 1 1 173 173 ARG N N 15 118.450 0.050 . 1 . . . . . 161 ARG N . 26851 1 772 . 1 1 174 174 LYS H H 1 8.691 0.005 . 1 . . . . . 162 LYS HN . 26851 1 773 . 1 1 174 174 LYS C C 13 174.853 0.050 . 1 . . . . . 162 LYS C . 26851 1 774 . 1 1 174 174 LYS CA C 13 55.959 0.050 . 1 . . . . . 162 LYS CA . 26851 1 775 . 1 1 174 174 LYS CB C 13 27.645 0.050 . 1 . . . . . 162 LYS CB . 26851 1 776 . 1 1 174 174 LYS N N 15 122.852 0.050 . 1 . . . . . 162 LYS N . 26851 1 777 . 1 1 175 175 GLY H H 1 9.491 0.005 . 1 . . . . . 163 GLY HN . 26851 1 778 . 1 1 175 175 GLY C C 13 172.326 0.050 . 1 . . . . . 163 GLY C . 26851 1 779 . 1 1 175 175 GLY CA C 13 41.888 0.050 . 1 . . . . . 163 GLY CA . 26851 1 780 . 1 1 175 175 GLY N N 15 118.296 0.050 . 1 . . . . . 163 GLY N . 26851 1 781 . 1 1 176 176 THR H H 1 8.813 0.005 . 1 . . . . . 164 THR HN . 26851 1 782 . 1 1 176 176 THR C C 13 170.185 0.050 . 1 . . . . . 164 THR C . 26851 1 783 . 1 1 176 176 THR CA C 13 63.642 0.050 . 1 . . . . . 164 THR CA . 26851 1 784 . 1 1 176 176 THR CB C 13 66.014 0.050 . 1 . . . . . 164 THR CB . 26851 1 785 . 1 1 176 176 THR N N 15 121.756 0.050 . 1 . . . . . 164 THR N . 26851 1 786 . 1 1 177 177 VAL H H 1 7.794 0.005 . 1 . . . . . 165 VAL HN . 26851 1 787 . 1 1 177 177 VAL C C 13 171.678 0.050 . 1 . . . . . 165 VAL C . 26851 1 788 . 1 1 177 177 VAL CA C 13 58.906 0.050 . 1 . . . . . 165 VAL CA . 26851 1 789 . 1 1 177 177 VAL CB C 13 30.446 0.050 . 1 . . . . . 165 VAL CB . 26851 1 790 . 1 1 177 177 VAL N N 15 127.716 0.050 . 1 . . . . . 165 VAL N . 26851 1 791 . 1 1 178 178 LEU H H 1 9.221 0.005 . 1 . . . . . 166 LEU HN . 26851 1 792 . 1 1 178 178 LEU C C 13 172.013 0.050 . 1 . . . . . 166 LEU C . 26851 1 793 . 1 1 178 178 LEU CA C 13 51.479 0.050 . 1 . . . . . 166 LEU CA . 26851 1 794 . 1 1 178 178 LEU CB C 13 38.246 0.050 . 1 . . . . . 166 LEU CB . 26851 1 795 . 1 1 178 178 LEU N N 15 128.736 0.050 . 1 . . . . . 166 LEU N . 26851 1 796 . 1 1 179 179 LEU H H 1 9.242 0.005 . 1 . . . . . 167 LEU HN . 26851 1 797 . 1 1 179 179 LEU C C 13 170.452 0.050 . 1 . . . . . 167 LEU C . 26851 1 798 . 1 1 179 179 LEU CA C 13 49.951 0.050 . 1 . . . . . 167 LEU CA . 26851 1 799 . 1 1 179 179 LEU CB C 13 42.054 0.050 . 1 . . . . . 167 LEU CB . 26851 1 800 . 1 1 179 179 LEU N N 15 125.321 0.050 . 1 . . . . . 167 LEU N . 26851 1 801 . 1 1 180 180 ALA H H 1 9.124 0.005 . 1 . . . . . 168 ALA HN . 26851 1 802 . 1 1 180 180 ALA C C 13 173.555 0.050 . 1 . . . . . 168 ALA C . 26851 1 803 . 1 1 180 180 ALA CA C 13 46.531 0.050 . 1 . . . . . 168 ALA CA . 26851 1 804 . 1 1 180 180 ALA CB C 13 19.393 0.050 . 1 . . . . . 168 ALA CB . 26851 1 805 . 1 1 180 180 ALA N N 15 130.322 0.050 . 1 . . . . . 168 ALA N . 26851 1 806 . 1 1 181 181 ASP H H 1 7.831 0.005 . 1 . . . . . 169 ASP HN . 26851 1 807 . 1 1 181 181 ASP C C 13 176.772 0.050 . 1 . . . . . 169 ASP C . 26851 1 808 . 1 1 181 181 ASP CA C 13 50.429 0.050 . 1 . . . . . 169 ASP CA . 26851 1 809 . 1 1 181 181 ASP CB C 13 38.613 0.050 . 1 . . . . . 169 ASP CB . 26851 1 810 . 1 1 181 181 ASP N N 15 119.033 0.050 . 1 . . . . . 169 ASP N . 26851 1 811 . 1 1 182 182 ASN H H 1 7.772 0.005 . 1 . . . . . 170 ASN HN . 26851 1 812 . 1 1 182 182 ASN C C 13 172.875 0.050 . 1 . . . . . 170 ASN C . 26851 1 813 . 1 1 182 182 ASN CA C 13 51.379 0.050 . 1 . . . . . 170 ASN CA . 26851 1 814 . 1 1 182 182 ASN CB C 13 34.580 0.050 . 1 . . . . . 170 ASN CB . 26851 1 815 . 1 1 182 182 ASN N N 15 116.420 0.050 . 1 . . . . . 170 ASN N . 26851 1 816 . 1 1 183 183 VAL H H 1 7.765 0.005 . 1 . . . . . 171 VAL HN . 26851 1 817 . 1 1 183 183 VAL C C 13 172.474 0.050 . 1 . . . . . 171 VAL C . 26851 1 818 . 1 1 183 183 VAL CA C 13 61.011 0.050 . 1 . . . . . 171 VAL CA . 26851 1 819 . 1 1 183 183 VAL CB C 13 26.293 0.050 . 1 . . . . . 171 VAL CB . 26851 1 820 . 1 1 183 183 VAL N N 15 106.406 0.050 . 1 . . . . . 171 VAL N . 26851 1 821 . 1 1 184 184 ILE H H 1 7.258 0.005 . 1 . . . . . 172 ILE HN . 26851 1 822 . 1 1 184 184 ILE C C 13 171.887 0.050 . 1 . . . . . 172 ILE C . 26851 1 823 . 1 1 184 184 ILE CA C 13 58.075 0.050 . 1 . . . . . 172 ILE CA . 26851 1 824 . 1 1 184 184 ILE CB C 13 34.233 0.050 . 1 . . . . . 172 ILE CB . 26851 1 825 . 1 1 184 184 ILE N N 15 119.954 0.050 . 1 . . . . . 172 ILE N . 26851 1 826 . 1 1 185 185 CYS H H 1 9.322 0.005 . 1 . . . . . 173 CYS HN . 26851 1 827 . 1 1 185 185 CYS C C 13 170.650 0.050 . 1 . . . . . 173 CYS C . 26851 1 828 . 1 1 185 185 CYS CA C 13 51.899 0.050 . 1 . . . . . 173 CYS CA . 26851 1 829 . 1 1 185 185 CYS CB C 13 25.644 0.050 . 1 . . . . . 173 CYS CB . 26851 1 830 . 1 1 185 185 CYS N N 15 124.503 0.050 . 1 . . . . . 173 CYS N . 26851 1 831 . 1 1 186 186 PRO C C 13 173.706 0.050 . 1 . . . . . 174 PRO C . 26851 1 832 . 1 1 186 186 PRO CA C 13 61.136 0.050 . 1 . . . . . 174 PRO CA . 26851 1 833 . 1 1 186 186 PRO CB C 13 31.480 0.050 . 1 . . . . . 174 PRO CB . 26851 1 834 . 1 1 187 187 GLY H H 1 6.810 0.005 . 1 . . . . . 175 GLY HN . 26851 1 835 . 1 1 187 187 GLY C C 13 169.483 0.050 . 1 . . . . . 175 GLY C . 26851 1 836 . 1 1 187 187 GLY CA C 13 40.987 0.050 . 1 . . . . . 175 GLY CA . 26851 1 837 . 1 1 187 187 GLY N N 15 106.884 0.050 . 1 . . . . . 175 GLY N . 26851 1 838 . 1 1 188 188 ALA H H 1 7.195 0.005 . 1 . . . . . 176 ALA HN . 26851 1 839 . 1 1 188 188 ALA C C 13 171.415 0.050 . 1 . . . . . 176 ALA C . 26851 1 840 . 1 1 188 188 ALA CA C 13 46.953 0.050 . 1 . . . . . 176 ALA CA . 26851 1 841 . 1 1 188 188 ALA CB C 13 16.557 0.050 . 1 . . . . . 176 ALA CB . 26851 1 842 . 1 1 188 188 ALA N N 15 119.078 0.050 . 1 . . . . . 176 ALA N . 26851 1 843 . 1 1 189 189 PRO C C 13 176.619 0.050 . 1 . . . . . 177 PRO C . 26851 1 844 . 1 1 189 189 PRO CA C 13 62.649 0.050 . 1 . . . . . 177 PRO CA . 26851 1 845 . 1 1 189 189 PRO CB C 13 27.797 0.050 . 1 . . . . . 177 PRO CB . 26851 1 846 . 1 1 190 190 ASP H H 1 8.349 0.005 . 1 . . . . . 178 ASP HN . 26851 1 847 . 1 1 190 190 ASP C C 13 176.267 0.050 . 1 . . . . . 178 ASP C . 26851 1 848 . 1 1 190 190 ASP CA C 13 53.108 0.050 . 1 . . . . . 178 ASP CA . 26851 1 849 . 1 1 190 190 ASP CB C 13 35.139 0.050 . 1 . . . . . 178 ASP CB . 26851 1 850 . 1 1 190 190 ASP N N 15 118.874 0.050 . 1 . . . . . 178 ASP N . 26851 1 851 . 1 1 191 191 PHE H H 1 7.780 0.005 . 1 . . . . . 179 PHE HN . 26851 1 852 . 1 1 191 191 PHE C C 13 172.995 0.050 . 1 . . . . . 179 PHE C . 26851 1 853 . 1 1 191 191 PHE CA C 13 58.310 0.050 . 1 . . . . . 179 PHE CA . 26851 1 854 . 1 1 191 191 PHE CB C 13 36.045 0.050 . 1 . . . . . 179 PHE CB . 26851 1 855 . 1 1 191 191 PHE N N 15 123.819 0.050 . 1 . . . . . 179 PHE N . 26851 1 856 . 1 1 192 192 LEU H H 1 8.140 0.005 . 1 . . . . . 180 LEU HN . 26851 1 857 . 1 1 192 192 LEU C C 13 175.180 0.050 . 1 . . . . . 180 LEU C . 26851 1 858 . 1 1 192 192 LEU CA C 13 54.106 0.050 . 1 . . . . . 180 LEU CA . 26851 1 859 . 1 1 192 192 LEU CB C 13 38.866 0.050 . 1 . . . . . 180 LEU CB . 26851 1 860 . 1 1 192 192 LEU N N 15 118.435 0.050 . 1 . . . . . 180 LEU N . 26851 1 861 . 1 1 193 193 ALA H H 1 7.777 0.005 . 1 . . . . . 181 ALA HN . 26851 1 862 . 1 1 193 193 ALA C C 13 178.020 0.050 . 1 . . . . . 181 ALA C . 26851 1 863 . 1 1 193 193 ALA CA C 13 51.343 0.050 . 1 . . . . . 181 ALA CA . 26851 1 864 . 1 1 193 193 ALA CB C 13 14.285 0.050 . 1 . . . . . 181 ALA CB . 26851 1 865 . 1 1 193 193 ALA N N 15 118.374 0.050 . 1 . . . . . 181 ALA N . 26851 1 866 . 1 1 194 194 HIS H H 1 7.313 0.005 . 1 . . . . . 182 HIS HN . 26851 1 867 . 1 1 194 194 HIS C C 13 175.106 0.050 . 1 . . . . . 182 HIS C . 26851 1 868 . 1 1 194 194 HIS CA C 13 56.544 0.050 . 1 . . . . . 182 HIS CA . 26851 1 869 . 1 1 194 194 HIS CB C 13 29.230 0.050 . 1 . . . . . 182 HIS CB . 26851 1 870 . 1 1 194 194 HIS N N 15 116.902 0.050 . 1 . . . . . 182 HIS N . 26851 1 871 . 1 1 195 195 VAL H H 1 7.708 0.005 . 1 . . . . . 183 VAL HN . 26851 1 872 . 1 1 195 195 VAL C C 13 175.061 0.050 . 1 . . . . . 183 VAL C . 26851 1 873 . 1 1 195 195 VAL CA C 13 61.422 0.050 . 1 . . . . . 183 VAL CA . 26851 1 874 . 1 1 195 195 VAL CB C 13 26.738 0.050 . 1 . . . . . 183 VAL CB . 26851 1 875 . 1 1 195 195 VAL N N 15 110.513 0.050 . 1 . . . . . 183 VAL N . 26851 1 876 . 1 1 196 196 ARG H H 1 7.963 0.005 . 1 . . . . . 184 ARG HN . 26851 1 877 . 1 1 196 196 ARG C C 13 175.757 0.050 . 1 . . . . . 184 ARG C . 26851 1 878 . 1 1 196 196 ARG CA C 13 55.822 0.050 . 1 . . . . . 184 ARG CA . 26851 1 879 . 1 1 196 196 ARG CB C 13 26.541 0.050 . 1 . . . . . 184 ARG CB . 26851 1 880 . 1 1 196 196 ARG N N 15 117.458 0.050 . 1 . . . . . 184 ARG N . 26851 1 881 . 1 1 197 197 GLY H H 1 7.088 0.005 . 1 . . . . . 185 GLY HN . 26851 1 882 . 1 1 197 197 GLY C C 13 171.234 0.050 . 1 . . . . . 185 GLY C . 26851 1 883 . 1 1 197 197 GLY CA C 13 41.971 0.050 . 1 . . . . . 185 GLY CA . 26851 1 884 . 1 1 197 197 GLY N N 15 104.859 0.050 . 1 . . . . . 185 GLY N . 26851 1 885 . 1 1 198 198 SER H H 1 7.022 0.005 . 1 . . . . . 186 SER HN . 26851 1 886 . 1 1 198 198 SER C C 13 173.083 0.050 . 1 . . . . . 186 SER C . 26851 1 887 . 1 1 198 198 SER CA C 13 54.054 0.050 . 1 . . . . . 186 SER CA . 26851 1 888 . 1 1 198 198 SER CB C 13 61.209 0.050 . 1 . . . . . 186 SER CB . 26851 1 889 . 1 1 198 198 SER N N 15 114.769 0.050 . 1 . . . . . 186 SER N . 26851 1 890 . 1 1 199 199 SER C C 13 171.983 0.050 . 1 . . . . . 187 SER C . 26851 1 891 . 1 1 199 199 SER CA C 13 57.161 0.050 . 1 . . . . . 187 SER CA . 26851 1 892 . 1 1 199 199 SER CB C 13 59.470 0.050 . 1 . . . . . 187 SER CB . 26851 1 893 . 1 1 200 200 CYS H H 1 8.142 0.005 . 1 . . . . . 188 CYS HN . 26851 1 894 . 1 1 200 200 CYS C C 13 169.924 0.050 . 1 . . . . . 188 CYS C . 26851 1 895 . 1 1 200 200 CYS CA C 13 56.158 0.050 . 1 . . . . . 188 CYS CA . 26851 1 896 . 1 1 200 200 CYS CB C 13 24.702 0.050 . 1 . . . . . 188 CYS CB . 26851 1 897 . 1 1 200 200 CYS N N 15 117.191 0.050 . 1 . . . . . 188 CYS N . 26851 1 898 . 1 1 201 201 PHE H H 1 7.549 0.005 . 1 . . . . . 189 PHE HN . 26851 1 899 . 1 1 201 201 PHE C C 13 172.035 0.050 . 1 . . . . . 189 PHE C . 26851 1 900 . 1 1 201 201 PHE CA C 13 53.462 0.050 . 1 . . . . . 189 PHE CA . 26851 1 901 . 1 1 201 201 PHE CB C 13 39.929 0.050 . 1 . . . . . 189 PHE CB . 26851 1 902 . 1 1 201 201 PHE N N 15 116.328 0.050 . 1 . . . . . 189 PHE N . 26851 1 903 . 1 1 202 202 GLU H H 1 8.895 0.005 . 1 . . . . . 190 GLU HN . 26851 1 904 . 1 1 202 202 GLU C C 13 174.941 0.050 . 1 . . . . . 190 GLU C . 26851 1 905 . 1 1 202 202 GLU CA C 13 52.215 0.050 . 1 . . . . . 190 GLU CA . 26851 1 906 . 1 1 202 202 GLU CB C 13 28.616 0.050 . 1 . . . . . 190 GLU CB . 26851 1 907 . 1 1 202 202 GLU N N 15 122.528 0.050 . 1 . . . . . 190 GLU N . 26851 1 908 . 1 1 203 203 CYS H H 1 9.152 0.005 . 1 . . . . . 191 CYS HN . 26851 1 909 . 1 1 203 203 CYS C C 13 172.217 0.050 . 1 . . . . . 191 CYS C . 26851 1 910 . 1 1 203 203 CYS CA C 13 56.635 0.050 . 1 . . . . . 191 CYS CA . 26851 1 911 . 1 1 203 203 CYS CB C 13 26.896 0.050 . 1 . . . . . 191 CYS CB . 26851 1 912 . 1 1 203 203 CYS N N 15 128.116 0.050 . 1 . . . . . 191 CYS N . 26851 1 913 . 1 1 204 204 THR H H 1 9.307 0.005 . 1 . . . . . 192 THR HN . 26851 1 914 . 1 1 204 204 THR C C 13 168.005 0.050 . 1 . . . . . 192 THR C . 26851 1 915 . 1 1 204 204 THR CA C 13 59.461 0.050 . 1 . . . . . 192 THR CA . 26851 1 916 . 1 1 204 204 THR CB C 13 69.126 0.050 . 1 . . . . . 192 THR CB . 26851 1 917 . 1 1 204 204 THR N N 15 120.040 0.050 . 1 . . . . . 192 THR N . 26851 1 918 . 1 1 205 205 HIS H H 1 8.453 0.005 . 1 . . . . . 193 HIS HN . 26851 1 919 . 1 1 205 205 HIS C C 13 171.435 0.050 . 1 . . . . . 193 HIS C . 26851 1 920 . 1 1 205 205 HIS CA C 13 52.293 0.050 . 1 . . . . . 193 HIS CA . 26851 1 921 . 1 1 205 205 HIS CB C 13 27.605 0.050 . 1 . . . . . 193 HIS CB . 26851 1 922 . 1 1 205 205 HIS N N 15 126.116 0.050 . 1 . . . . . 193 HIS N . 26851 1 923 . 1 1 206 206 TYR H H 1 8.237 0.005 . 1 . . . . . 194 TYR HN . 26851 1 924 . 1 1 206 206 TYR C C 13 170.935 0.050 . 1 . . . . . 194 TYR C . 26851 1 925 . 1 1 206 206 TYR CA C 13 52.837 0.050 . 1 . . . . . 194 TYR CA . 26851 1 926 . 1 1 206 206 TYR CB C 13 36.569 0.050 . 1 . . . . . 194 TYR CB . 26851 1 927 . 1 1 206 206 TYR N N 15 126.354 0.050 . 1 . . . . . 194 TYR N . 26851 1 928 . 1 1 207 207 GLN H H 1 8.446 0.005 . 1 . . . . . 195 GLN HN . 26851 1 929 . 1 1 207 207 GLN C C 13 172.914 0.050 . 1 . . . . . 195 GLN C . 26851 1 930 . 1 1 207 207 GLN CA C 13 53.773 0.050 . 1 . . . . . 195 GLN CA . 26851 1 931 . 1 1 207 207 GLN CB C 13 26.109 0.050 . 1 . . . . . 195 GLN CB . 26851 1 932 . 1 1 207 207 GLN N N 15 124.306 0.050 . 1 . . . . . 195 GLN N . 26851 1 933 . 1 1 208 208 SER H H 1 8.587 0.005 . 1 . . . . . 196 SER HN . 26851 1 934 . 1 1 208 208 SER C C 13 170.983 0.050 . 1 . . . . . 196 SER C . 26851 1 935 . 1 1 208 208 SER CA C 13 53.249 0.050 . 1 . . . . . 196 SER CA . 26851 1 936 . 1 1 208 208 SER CB C 13 59.481 0.050 . 1 . . . . . 196 SER CB . 26851 1 937 . 1 1 208 208 SER N N 15 122.774 0.050 . 1 . . . . . 196 SER N . 26851 1 938 . 1 1 209 209 PHE H H 1 8.507 0.005 . 1 . . . . . 197 PHE HN . 26851 1 939 . 1 1 209 209 PHE C C 13 172.832 0.050 . 1 . . . . . 197 PHE C . 26851 1 940 . 1 1 209 209 PHE CA C 13 53.408 0.050 . 1 . . . . . 197 PHE CA . 26851 1 941 . 1 1 209 209 PHE CB C 13 39.891 0.050 . 1 . . . . . 197 PHE CB . 26851 1 942 . 1 1 209 209 PHE N N 15 122.060 0.050 . 1 . . . . . 197 PHE N . 26851 1 943 . 1 1 210 210 LEU H H 1 9.008 0.005 . 1 . . . . . 198 LEU HN . 26851 1 944 . 1 1 210 210 LEU C C 13 172.627 0.050 . 1 . . . . . 198 LEU C . 26851 1 945 . 1 1 210 210 LEU CA C 13 52.739 0.050 . 1 . . . . . 198 LEU CA . 26851 1 946 . 1 1 210 210 LEU CB C 13 40.306 0.050 . 1 . . . . . 198 LEU CB . 26851 1 947 . 1 1 210 210 LEU N N 15 125.231 0.050 . 1 . . . . . 198 LEU N . 26851 1 948 . 1 1 211 211 GLU H H 1 8.962 0.005 . 1 . . . . . 199 GLU HN . 26851 1 949 . 1 1 211 211 GLU C C 13 173.700 0.050 . 1 . . . . . 199 GLU C . 26851 1 950 . 1 1 211 211 GLU CA C 13 52.141 0.050 . 1 . . . . . 199 GLU CA . 26851 1 951 . 1 1 211 211 GLU CB C 13 23.242 0.050 . 1 . . . . . 199 GLU CB . 26851 1 952 . 1 1 211 211 GLU N N 15 125.171 0.050 . 1 . . . . . 199 GLU N . 26851 1 953 . 1 1 212 212 TYR H H 1 8.078 0.005 . 1 . . . . . 200 TYR HN . 26851 1 954 . 1 1 212 212 TYR C C 13 173.286 0.050 . 1 . . . . . 200 TYR C . 26851 1 955 . 1 1 212 212 TYR CA C 13 54.282 0.050 . 1 . . . . . 200 TYR CA . 26851 1 956 . 1 1 212 212 TYR CB C 13 33.285 0.050 . 1 . . . . . 200 TYR CB . 26851 1 957 . 1 1 212 212 TYR N N 15 115.460 0.050 . 1 . . . . . 200 TYR N . 26851 1 958 . 1 1 213 213 ARG H H 1 8.336 0.005 . 1 . . . . . 201 ARG HN . 26851 1 959 . 1 1 213 213 ARG C C 13 172.349 0.050 . 1 . . . . . 201 ARG C . 26851 1 960 . 1 1 213 213 ARG CA C 13 50.651 0.050 . 1 . . . . . 201 ARG CA . 26851 1 961 . 1 1 213 213 ARG CB C 13 31.758 0.050 . 1 . . . . . 201 ARG CB . 26851 1 962 . 1 1 213 213 ARG N N 15 120.735 0.050 . 1 . . . . . 201 ARG N . 26851 1 963 . 1 1 214 214 GLU H H 1 8.624 0.005 . 1 . . . . . 202 GLU HN . 26851 1 964 . 1 1 214 214 GLU C C 13 173.354 0.050 . 1 . . . . . 202 GLU C . 26851 1 965 . 1 1 214 214 GLU CA C 13 52.213 0.050 . 1 . . . . . 202 GLU CA . 26851 1 966 . 1 1 214 214 GLU CB C 13 25.654 0.050 . 1 . . . . . 202 GLU CB . 26851 1 967 . 1 1 214 214 GLU N N 15 118.386 0.050 . 1 . . . . . 202 GLU N . 26851 1 968 . 1 1 215 215 VAL H H 1 6.653 0.005 . 1 . . . . . 203 VAL HN . 26851 1 969 . 1 1 215 215 VAL C C 13 172.578 0.050 . 1 . . . . . 203 VAL C . 26851 1 970 . 1 1 215 215 VAL CA C 13 57.663 0.050 . 1 . . . . . 203 VAL CA . 26851 1 971 . 1 1 215 215 VAL CB C 13 30.874 0.050 . 1 . . . . . 203 VAL CB . 26851 1 972 . 1 1 215 215 VAL N N 15 118.852 0.050 . 1 . . . . . 203 VAL N . 26851 1 973 . 1 1 216 216 VAL H H 1 8.439 0.005 . 1 . . . . . 204 VAL HN . 26851 1 974 . 1 1 216 216 VAL C C 13 172.215 0.050 . 1 . . . . . 204 VAL C . 26851 1 975 . 1 1 216 216 VAL CA C 13 61.598 0.050 . 1 . . . . . 204 VAL CA . 26851 1 976 . 1 1 216 216 VAL CB C 13 28.506 0.050 . 1 . . . . . 204 VAL CB . 26851 1 977 . 1 1 216 216 VAL N N 15 127.199 0.050 . 1 . . . . . 204 VAL N . 26851 1 978 . 1 1 217 217 ASP H H 1 7.389 0.005 . 1 . . . . . 205 ASP HN . 26851 1 979 . 1 1 217 217 ASP C C 13 172.283 0.050 . 1 . . . . . 205 ASP C . 26851 1 980 . 1 1 217 217 ASP CA C 13 49.337 0.050 . 1 . . . . . 205 ASP CA . 26851 1 981 . 1 1 217 217 ASP CB C 13 43.468 0.050 . 1 . . . . . 205 ASP CB . 26851 1 982 . 1 1 217 217 ASP N N 15 119.523 0.050 . 1 . . . . . 205 ASP N . 26851 1 983 . 1 1 218 218 GLY H H 1 9.287 0.005 . 1 . . . . . 206 GLY HN . 26851 1 984 . 1 1 218 218 GLY C C 13 167.855 0.050 . 1 . . . . . 206 GLY C . 26851 1 985 . 1 1 218 218 GLY CA C 13 43.703 0.050 . 1 . . . . . 206 GLY CA . 26851 1 986 . 1 1 218 218 GLY N N 15 108.809 0.050 . 1 . . . . . 206 GLY N . 26851 1 987 . 1 1 219 219 LEU H H 1 8.358 0.005 . 1 . . . . . 207 LEU HN . 26851 1 988 . 1 1 219 219 LEU C C 13 171.957 0.050 . 1 . . . . . 207 LEU C . 26851 1 989 . 1 1 219 219 LEU CA C 13 51.412 0.050 . 1 . . . . . 207 LEU CA . 26851 1 990 . 1 1 219 219 LEU CB C 13 42.042 0.050 . 1 . . . . . 207 LEU CB . 26851 1 991 . 1 1 219 219 LEU N N 15 117.372 0.050 . 1 . . . . . 207 LEU N . 26851 1 992 . 1 1 220 220 GLU H H 1 8.145 0.005 . 1 . . . . . 208 GLU HN . 26851 1 993 . 1 1 220 220 GLU C C 13 172.513 0.050 . 1 . . . . . 208 GLU C . 26851 1 994 . 1 1 220 220 GLU CA C 13 51.569 0.050 . 1 . . . . . 208 GLU CA . 26851 1 995 . 1 1 220 220 GLU CB C 13 31.147 0.050 . 1 . . . . . 208 GLU CB . 26851 1 996 . 1 1 220 220 GLU N N 15 121.645 0.050 . 1 . . . . . 208 GLU N . 26851 1 997 . 1 1 221 221 LYS H H 1 9.501 0.005 . 1 . . . . . 209 LYS HN . 26851 1 998 . 1 1 221 221 LYS C C 13 171.055 0.050 . 1 . . . . . 209 LYS C . 26851 1 999 . 1 1 221 221 LYS CA C 13 51.621 0.050 . 1 . . . . . 209 LYS CA . 26851 1 1000 . 1 1 221 221 LYS CB C 13 31.859 0.050 . 1 . . . . . 209 LYS CB . 26851 1 1001 . 1 1 221 221 LYS N N 15 130.066 0.050 . 1 . . . . . 209 LYS N . 26851 1 1002 . 1 1 222 222 ALA H H 1 9.844 0.005 . 1 . . . . . 210 ALA HN . 26851 1 1003 . 1 1 222 222 ALA C C 13 172.748 0.050 . 1 . . . . . 210 ALA C . 26851 1 1004 . 1 1 222 222 ALA CA C 13 47.045 0.050 . 1 . . . . . 210 ALA CA . 26851 1 1005 . 1 1 222 222 ALA CB C 13 17.777 0.050 . 1 . . . . . 210 ALA CB . 26851 1 1006 . 1 1 222 222 ALA N N 15 132.475 0.050 . 1 . . . . . 210 ALA N . 26851 1 1007 . 1 1 223 223 ILE H H 1 9.125 0.005 . 1 . . . . . 211 ILE HN . 26851 1 1008 . 1 1 223 223 ILE C C 13 173.935 0.050 . 1 . . . . . 211 ILE C . 26851 1 1009 . 1 1 223 223 ILE CA C 13 57.272 0.050 . 1 . . . . . 211 ILE CA . 26851 1 1010 . 1 1 223 223 ILE CB C 13 35.089 0.050 . 1 . . . . . 211 ILE CB . 26851 1 1011 . 1 1 223 223 ILE N N 15 124.816 0.050 . 1 . . . . . 211 ILE N . 26851 1 1012 . 1 1 224 224 TYR H H 1 9.085 0.005 . 1 . . . . . 212 TYR HN . 26851 1 1013 . 1 1 224 224 TYR C C 13 173.231 0.050 . 1 . . . . . 212 TYR C . 26851 1 1014 . 1 1 224 224 TYR CA C 13 54.977 0.050 . 1 . . . . . 212 TYR CA . 26851 1 1015 . 1 1 224 224 TYR CB C 13 34.779 0.050 . 1 . . . . . 212 TYR CB . 26851 1 1016 . 1 1 224 224 TYR N N 15 129.436 0.050 . 1 . . . . . 212 TYR N . 26851 1 1017 . 1 1 225 225 LYS H H 1 8.452 0.005 . 1 . . . . . 213 LYS HN . 26851 1 1018 . 1 1 225 225 LYS C C 13 173.686 0.050 . 1 . . . . . 213 LYS C . 26851 1 1019 . 1 1 225 225 LYS CA C 13 52.744 0.050 . 1 . . . . . 213 LYS CA . 26851 1 1020 . 1 1 225 225 LYS CB C 13 28.921 0.050 . 1 . . . . . 213 LYS CB . 26851 1 1021 . 1 1 225 225 LYS N N 15 126.900 0.050 . 1 . . . . . 213 LYS N . 26851 1 1022 . 1 1 227 227 PRO C C 13 175.582 0.050 . 1 . . . . . 215 PRO C . 26851 1 1023 . 1 1 227 227 PRO CA C 13 60.272 0.050 . 1 . . . . . 215 PRO CA . 26851 1 1024 . 1 1 227 227 PRO CB C 13 28.634 0.050 . 1 . . . . . 215 PRO CB . 26851 1 1025 . 1 1 228 228 GLY H H 1 8.314 0.005 . 1 . . . . . 216 GLY HN . 26851 1 1026 . 1 1 228 228 GLY C C 13 171.416 0.050 . 1 . . . . . 216 GLY C . 26851 1 1027 . 1 1 228 228 GLY CA C 13 42.227 0.050 . 1 . . . . . 216 GLY CA . 26851 1 1028 . 1 1 228 228 GLY N N 15 109.734 0.050 . 1 . . . . . 216 GLY N . 26851 1 1029 . 1 1 229 229 SER H H 1 7.980 0.005 . 1 . . . . . 217 SER HN . 26851 1 1030 . 1 1 229 229 SER C C 13 172.017 0.050 . 1 . . . . . 217 SER C . 26851 1 1031 . 1 1 229 229 SER CA C 13 55.211 0.050 . 1 . . . . . 217 SER CA . 26851 1 1032 . 1 1 229 229 SER CB C 13 60.514 0.050 . 1 . . . . . 217 SER CB . 26851 1 1033 . 1 1 229 229 SER N N 15 115.435 0.050 . 1 . . . . . 217 SER N . 26851 1 1034 . 1 1 230 230 GLU H H 1 8.390 0.005 . 1 . . . . . 218 GLU HN . 26851 1 1035 . 1 1 230 230 GLU C C 13 173.497 0.050 . 1 . . . . . 218 GLU C . 26851 1 1036 . 1 1 230 230 GLU CA C 13 53.468 0.050 . 1 . . . . . 218 GLU CA . 26851 1 1037 . 1 1 230 230 GLU CB C 13 26.407 0.050 . 1 . . . . . 218 GLU CB . 26851 1 1038 . 1 1 230 230 GLU N N 15 123.025 0.050 . 1 . . . . . 218 GLU N . 26851 1 1039 . 1 1 231 231 ALA H H 1 8.107 0.005 . 1 . . . . . 219 ALA HN . 26851 1 1040 . 1 1 231 231 ALA C C 13 175.079 0.050 . 1 . . . . . 219 ALA C . 26851 1 1041 . 1 1 231 231 ALA CA C 13 49.315 0.050 . 1 . . . . . 219 ALA CA . 26851 1 1042 . 1 1 231 231 ALA CB C 13 15.886 0.050 . 1 . . . . . 219 ALA CB . 26851 1 1043 . 1 1 231 231 ALA N N 15 125.118 0.050 . 1 . . . . . 219 ALA N . 26851 1 1044 . 1 1 232 232 GLY H H 1 7.964 0.005 . 1 . . . . . 220 GLY HN . 26851 1 1045 . 1 1 232 232 GLY C C 13 168.130 0.050 . 1 . . . . . 220 GLY C . 26851 1 1046 . 1 1 232 232 GLY CA C 13 41.259 0.050 . 1 . . . . . 220 GLY CA . 26851 1 1047 . 1 1 232 232 GLY N N 15 109.133 0.050 . 1 . . . . . 220 GLY N . 26851 1 stop_ save_