data_53885 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53885 _Entry.Title ; NDM-1 bound thanatin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-06-25 _Entry.Accession_date 2026-06-25 _Entry.Last_release_date 2026-06-25 _Entry.Original_release_date 2026-06-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gwladys Riviere . . . . 53885 2 Prince Kumar . . . . 53885 3 Thomas Cummins . . . . 53885 4 Ansel Hsiao . . . . 53885 5 Leonard Mueller . . . . 53885 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53885 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 218 53885 '1H chemical shifts' 218 53885 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 . . 2026-10-20 . original BMRB . 53885 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53885 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Allosteric Inhibition of NDM-1 by Thanatin Preserves the Di-Zinc Center While Restricting Dynamics ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Commun. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Gwladys Riviere . . . . 53885 1 2 Prince Kumar . . . . 53885 1 3 Thomas Cummins . . . . 53885 1 4 Ansel Hsiao . . . . 53885 1 5 Leonard Mueller . J. . . 53885 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53885 _Assembly.ID 1 _Assembly.Name 'NDM-1 bound thanatin' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 thanatin 1 $entity_1 . . no native no no . . . 53885 1 2 NDM-1 2 $entity_2 . . yes native no no . . . 53885 1 3 Zn 3 $entity_ZN . . no native no no . . . 53885 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 53885 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53885 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSKKPVPIIYCNRRTGKCQR M ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . GLY . 53885 1 2 . SER . 53885 1 3 . LYS . 53885 1 4 . LYS . 53885 1 5 . PRO . 53885 1 6 . VAL . 53885 1 7 . PRO . 53885 1 8 . ILE . 53885 1 9 . ILE . 53885 1 10 . TYR . 53885 1 11 . CYS . 53885 1 12 . ASN . 53885 1 13 . ARG . 53885 1 14 . ARG . 53885 1 15 . THR . 53885 1 16 . GLY . 53885 1 17 . LYS . 53885 1 18 . CYS . 53885 1 19 . GLN . 53885 1 20 . ARG . 53885 1 21 . MET . 53885 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 53885 1 . SER 2 2 53885 1 . LYS 3 3 53885 1 . LYS 4 4 53885 1 . PRO 5 5 53885 1 . VAL 6 6 53885 1 . PRO 7 7 53885 1 . ILE 8 8 53885 1 . ILE 9 9 53885 1 . TYR 10 10 53885 1 . CYS 11 11 53885 1 . ASN 12 12 53885 1 . ARG 13 13 53885 1 . ARG 14 14 53885 1 . THR 15 15 53885 1 . GLY 16 16 53885 1 . LYS 17 17 53885 1 . CYS 18 18 53885 1 . GLN 19 19 53885 1 . ARG 20 20 53885 1 . MET 21 21 53885 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53885 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; GHMGEIRPTIGQQMETGDQR FGDLVFRQLAPNVWQHTSYL DMPGFGAVASNGLIVRDGGR VLVVDTAWTDDQTAQILNWI KQEINLPVALAVVTHAHQDK MGGMDALHAAGIATYANALS NQLAPQEGMVAAQHSLTFAA NGWVEPATAPNFGPLKVFYP GPGHTSDNITVGIDGTDIAF GGCLIKDSKAKSLGNLGDAD TEHYAASARAFGAAFPKASM IVMSHSAPDSRAAITHTARM ADKLR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 245 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 53885 2 2 . HIS . 53885 2 3 . MET . 53885 2 4 . GLY . 53885 2 5 . GLU . 53885 2 6 . ILE . 53885 2 7 . ARG . 53885 2 8 . PRO . 53885 2 9 . THR . 53885 2 10 . ILE . 53885 2 11 . GLY . 53885 2 12 . GLN . 53885 2 13 . GLN . 53885 2 14 . MET . 53885 2 15 . GLU . 53885 2 16 . THR . 53885 2 17 . GLY . 53885 2 18 . ASP . 53885 2 19 . GLN . 53885 2 20 . ARG . 53885 2 21 . PHE . 53885 2 22 . GLY . 53885 2 23 . ASP . 53885 2 24 . LEU . 53885 2 25 . VAL . 53885 2 26 . PHE . 53885 2 27 . ARG . 53885 2 28 . GLN . 53885 2 29 . LEU . 53885 2 30 . ALA . 53885 2 31 . PRO . 53885 2 32 . ASN . 53885 2 33 . VAL . 53885 2 34 . TRP . 53885 2 35 . GLN . 53885 2 36 . HIS . 53885 2 37 . THR . 53885 2 38 . SER . 53885 2 39 . TYR . 53885 2 40 . LEU . 53885 2 41 . ASP . 53885 2 42 . MET . 53885 2 43 . PRO . 53885 2 44 . GLY . 53885 2 45 . PHE . 53885 2 46 . GLY . 53885 2 47 . ALA . 53885 2 48 . VAL . 53885 2 49 . ALA . 53885 2 50 . SER . 53885 2 51 . ASN . 53885 2 52 . GLY . 53885 2 53 . LEU . 53885 2 54 . ILE . 53885 2 55 . VAL . 53885 2 56 . ARG . 53885 2 57 . ASP . 53885 2 58 . GLY . 53885 2 59 . GLY . 53885 2 60 . ARG . 53885 2 61 . VAL . 53885 2 62 . LEU . 53885 2 63 . VAL . 53885 2 64 . VAL . 53885 2 65 . ASP . 53885 2 66 . THR . 53885 2 67 . ALA . 53885 2 68 . TRP . 53885 2 69 . THR . 53885 2 70 . ASP . 53885 2 71 . ASP . 53885 2 72 . GLN . 53885 2 73 . THR . 53885 2 74 . ALA . 53885 2 75 . GLN . 53885 2 76 . ILE . 53885 2 77 . LEU . 53885 2 78 . ASN . 53885 2 79 . TRP . 53885 2 80 . ILE . 53885 2 81 . LYS . 53885 2 82 . GLN . 53885 2 83 . GLU . 53885 2 84 . ILE . 53885 2 85 . ASN . 53885 2 86 . LEU . 53885 2 87 . PRO . 53885 2 88 . VAL . 53885 2 89 . ALA . 53885 2 90 . LEU . 53885 2 91 . ALA . 53885 2 92 . VAL . 53885 2 93 . VAL . 53885 2 94 . THR . 53885 2 95 . HIS . 53885 2 96 . ALA . 53885 2 97 . HIS . 53885 2 98 . GLN . 53885 2 99 . ASP . 53885 2 100 . LYS . 53885 2 101 . MET . 53885 2 102 . GLY . 53885 2 103 . GLY . 53885 2 104 . MET . 53885 2 105 . ASP . 53885 2 106 . ALA . 53885 2 107 . LEU . 53885 2 108 . HIS . 53885 2 109 . ALA . 53885 2 110 . ALA . 53885 2 111 . GLY . 53885 2 112 . ILE . 53885 2 113 . ALA . 53885 2 114 . THR . 53885 2 115 . TYR . 53885 2 116 . ALA . 53885 2 117 . ASN . 53885 2 118 . ALA . 53885 2 119 . LEU . 53885 2 120 . SER . 53885 2 121 . ASN . 53885 2 122 . GLN . 53885 2 123 . LEU . 53885 2 124 . ALA . 53885 2 125 . PRO . 53885 2 126 . GLN . 53885 2 127 . GLU . 53885 2 128 . GLY . 53885 2 129 . MET . 53885 2 130 . VAL . 53885 2 131 . ALA . 53885 2 132 . ALA . 53885 2 133 . GLN . 53885 2 134 . HIS . 53885 2 135 . SER . 53885 2 136 . LEU . 53885 2 137 . THR . 53885 2 138 . PHE . 53885 2 139 . ALA . 53885 2 140 . ALA . 53885 2 141 . ASN . 53885 2 142 . GLY . 53885 2 143 . TRP . 53885 2 144 . VAL . 53885 2 145 . GLU . 53885 2 146 . PRO . 53885 2 147 . ALA . 53885 2 148 . THR . 53885 2 149 . ALA . 53885 2 150 . PRO . 53885 2 151 . ASN . 53885 2 152 . PHE . 53885 2 153 . GLY . 53885 2 154 . PRO . 53885 2 155 . LEU . 53885 2 156 . LYS . 53885 2 157 . VAL . 53885 2 158 . PHE . 53885 2 159 . TYR . 53885 2 160 . PRO . 53885 2 161 . GLY . 53885 2 162 . PRO . 53885 2 163 . GLY . 53885 2 164 . HIS . 53885 2 165 . THR . 53885 2 166 . SER . 53885 2 167 . ASP . 53885 2 168 . ASN . 53885 2 169 . ILE . 53885 2 170 . THR . 53885 2 171 . VAL . 53885 2 172 . GLY . 53885 2 173 . ILE . 53885 2 174 . ASP . 53885 2 175 . GLY . 53885 2 176 . THR . 53885 2 177 . ASP . 53885 2 178 . ILE . 53885 2 179 . ALA . 53885 2 180 . PHE . 53885 2 181 . GLY . 53885 2 182 . GLY . 53885 2 183 . CYS . 53885 2 184 . LEU . 53885 2 185 . ILE . 53885 2 186 . LYS . 53885 2 187 . ASP . 53885 2 188 . SER . 53885 2 189 . LYS . 53885 2 190 . ALA . 53885 2 191 . LYS . 53885 2 192 . SER . 53885 2 193 . LEU . 53885 2 194 . GLY . 53885 2 195 . ASN . 53885 2 196 . LEU . 53885 2 197 . GLY . 53885 2 198 . ASP . 53885 2 199 . ALA . 53885 2 200 . ASP . 53885 2 201 . THR . 53885 2 202 . GLU . 53885 2 203 . HIS . 53885 2 204 . TYR . 53885 2 205 . ALA . 53885 2 206 . ALA . 53885 2 207 . SER . 53885 2 208 . ALA . 53885 2 209 . ARG . 53885 2 210 . ALA . 53885 2 211 . PHE . 53885 2 212 . GLY . 53885 2 213 . ALA . 53885 2 214 . ALA . 53885 2 215 . PHE . 53885 2 216 . PRO . 53885 2 217 . LYS . 53885 2 218 . ALA . 53885 2 219 . SER . 53885 2 220 . MET . 53885 2 221 . ILE . 53885 2 222 . VAL . 53885 2 223 . MET . 53885 2 224 . SER . 53885 2 225 . HIS . 53885 2 226 . SER . 53885 2 227 . ALA . 53885 2 228 . PRO . 53885 2 229 . ASP . 53885 2 230 . SER . 53885 2 231 . ARG . 53885 2 232 . ALA . 53885 2 233 . ALA . 53885 2 234 . ILE . 53885 2 235 . THR . 53885 2 236 . HIS . 53885 2 237 . THR . 53885 2 238 . ALA . 53885 2 239 . ARG . 53885 2 240 . MET . 53885 2 241 . ALA . 53885 2 242 . ASP . 53885 2 243 . LYS . 53885 2 244 . LEU . 53885 2 245 . ARG . 53885 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 53885 2 . HIS 2 2 53885 2 . MET 3 3 53885 2 . GLY 4 4 53885 2 . GLU 5 5 53885 2 . ILE 6 6 53885 2 . ARG 7 7 53885 2 . PRO 8 8 53885 2 . THR 9 9 53885 2 . ILE 10 10 53885 2 . GLY 11 11 53885 2 . GLN 12 12 53885 2 . GLN 13 13 53885 2 . MET 14 14 53885 2 . GLU 15 15 53885 2 . THR 16 16 53885 2 . GLY 17 17 53885 2 . ASP 18 18 53885 2 . GLN 19 19 53885 2 . ARG 20 20 53885 2 . PHE 21 21 53885 2 . GLY 22 22 53885 2 . ASP 23 23 53885 2 . LEU 24 24 53885 2 . VAL 25 25 53885 2 . PHE 26 26 53885 2 . ARG 27 27 53885 2 . GLN 28 28 53885 2 . LEU 29 29 53885 2 . ALA 30 30 53885 2 . PRO 31 31 53885 2 . ASN 32 32 53885 2 . VAL 33 33 53885 2 . TRP 34 34 53885 2 . GLN 35 35 53885 2 . HIS 36 36 53885 2 . THR 37 37 53885 2 . SER 38 38 53885 2 . TYR 39 39 53885 2 . LEU 40 40 53885 2 . ASP 41 41 53885 2 . MET 42 42 53885 2 . PRO 43 43 53885 2 . GLY 44 44 53885 2 . PHE 45 45 53885 2 . GLY 46 46 53885 2 . ALA 47 47 53885 2 . VAL 48 48 53885 2 . ALA 49 49 53885 2 . SER 50 50 53885 2 . ASN 51 51 53885 2 . GLY 52 52 53885 2 . LEU 53 53 53885 2 . ILE 54 54 53885 2 . VAL 55 55 53885 2 . ARG 56 56 53885 2 . ASP 57 57 53885 2 . GLY 58 58 53885 2 . GLY 59 59 53885 2 . ARG 60 60 53885 2 . VAL 61 61 53885 2 . LEU 62 62 53885 2 . VAL 63 63 53885 2 . VAL 64 64 53885 2 . ASP 65 65 53885 2 . THR 66 66 53885 2 . ALA 67 67 53885 2 . TRP 68 68 53885 2 . THR 69 69 53885 2 . ASP 70 70 53885 2 . ASP 71 71 53885 2 . GLN 72 72 53885 2 . THR 73 73 53885 2 . ALA 74 74 53885 2 . GLN 75 75 53885 2 . ILE 76 76 53885 2 . LEU 77 77 53885 2 . ASN 78 78 53885 2 . TRP 79 79 53885 2 . ILE 80 80 53885 2 . LYS 81 81 53885 2 . GLN 82 82 53885 2 . GLU 83 83 53885 2 . ILE 84 84 53885 2 . ASN 85 85 53885 2 . LEU 86 86 53885 2 . PRO 87 87 53885 2 . VAL 88 88 53885 2 . ALA 89 89 53885 2 . LEU 90 90 53885 2 . ALA 91 91 53885 2 . VAL 92 92 53885 2 . VAL 93 93 53885 2 . THR 94 94 53885 2 . HIS 95 95 53885 2 . ALA 96 96 53885 2 . HIS 97 97 53885 2 . GLN 98 98 53885 2 . ASP 99 99 53885 2 . LYS 100 100 53885 2 . MET 101 101 53885 2 . GLY 102 102 53885 2 . GLY 103 103 53885 2 . MET 104 104 53885 2 . ASP 105 105 53885 2 . ALA 106 106 53885 2 . LEU 107 107 53885 2 . HIS 108 108 53885 2 . ALA 109 109 53885 2 . ALA 110 110 53885 2 . GLY 111 111 53885 2 . ILE 112 112 53885 2 . ALA 113 113 53885 2 . THR 114 114 53885 2 . TYR 115 115 53885 2 . ALA 116 116 53885 2 . ASN 117 117 53885 2 . ALA 118 118 53885 2 . LEU 119 119 53885 2 . SER 120 120 53885 2 . ASN 121 121 53885 2 . GLN 122 122 53885 2 . LEU 123 123 53885 2 . ALA 124 124 53885 2 . PRO 125 125 53885 2 . GLN 126 126 53885 2 . GLU 127 127 53885 2 . GLY 128 128 53885 2 . MET 129 129 53885 2 . VAL 130 130 53885 2 . ALA 131 131 53885 2 . ALA 132 132 53885 2 . GLN 133 133 53885 2 . HIS 134 134 53885 2 . SER 135 135 53885 2 . LEU 136 136 53885 2 . THR 137 137 53885 2 . PHE 138 138 53885 2 . ALA 139 139 53885 2 . ALA 140 140 53885 2 . ASN 141 141 53885 2 . GLY 142 142 53885 2 . TRP 143 143 53885 2 . VAL 144 144 53885 2 . GLU 145 145 53885 2 . PRO 146 146 53885 2 . ALA 147 147 53885 2 . THR 148 148 53885 2 . ALA 149 149 53885 2 . PRO 150 150 53885 2 . ASN 151 151 53885 2 . PHE 152 152 53885 2 . GLY 153 153 53885 2 . PRO 154 154 53885 2 . LEU 155 155 53885 2 . LYS 156 156 53885 2 . VAL 157 157 53885 2 . PHE 158 158 53885 2 . TYR 159 159 53885 2 . PRO 160 160 53885 2 . GLY 161 161 53885 2 . PRO 162 162 53885 2 . GLY 163 163 53885 2 . HIS 164 164 53885 2 . THR 165 165 53885 2 . SER 166 166 53885 2 . ASP 167 167 53885 2 . ASN 168 168 53885 2 . ILE 169 169 53885 2 . THR 170 170 53885 2 . VAL 171 171 53885 2 . GLY 172 172 53885 2 . ILE 173 173 53885 2 . ASP 174 174 53885 2 . GLY 175 175 53885 2 . THR 176 176 53885 2 . ASP 177 177 53885 2 . ILE 178 178 53885 2 . ALA 179 179 53885 2 . PHE 180 180 53885 2 . GLY 181 181 53885 2 . GLY 182 182 53885 2 . CYS 183 183 53885 2 . LEU 184 184 53885 2 . ILE 185 185 53885 2 . LYS 186 186 53885 2 . ASP 187 187 53885 2 . SER 188 188 53885 2 . LYS 189 189 53885 2 . ALA 190 190 53885 2 . LYS 191 191 53885 2 . SER 192 192 53885 2 . LEU 193 193 53885 2 . GLY 194 194 53885 2 . ASN 195 195 53885 2 . LEU 196 196 53885 2 . GLY 197 197 53885 2 . ASP 198 198 53885 2 . ALA 199 199 53885 2 . ASP 200 200 53885 2 . THR 201 201 53885 2 . GLU 202 202 53885 2 . HIS 203 203 53885 2 . TYR 204 204 53885 2 . ALA 205 205 53885 2 . ALA 206 206 53885 2 . SER 207 207 53885 2 . ALA 208 208 53885 2 . ARG 209 209 53885 2 . ALA 210 210 53885 2 . PHE 211 211 53885 2 . GLY 212 212 53885 2 . ALA 213 213 53885 2 . ALA 214 214 53885 2 . PHE 215 215 53885 2 . PRO 216 216 53885 2 . LYS 217 217 53885 2 . ALA 218 218 53885 2 . SER 219 219 53885 2 . MET 220 220 53885 2 . ILE 221 221 53885 2 . VAL 222 222 53885 2 . MET 223 223 53885 2 . SER 224 224 53885 2 . HIS 225 225 53885 2 . SER 226 226 53885 2 . ALA 227 227 53885 2 . PRO 228 228 53885 2 . ASP 229 229 53885 2 . SER 230 230 53885 2 . ARG 231 231 53885 2 . ALA 232 232 53885 2 . ALA 233 233 53885 2 . ILE 234 234 53885 2 . THR 235 235 53885 2 . HIS 236 236 53885 2 . THR 237 237 53885 2 . ALA 238 238 53885 2 . ARG 239 239 53885 2 . MET 240 240 53885 2 . ALA 241 241 53885 2 . ASP 242 242 53885 2 . LYS 243 243 53885 2 . LEU 244 244 53885 2 . ARG 245 245 53885 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 53885 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 53885 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 53885 3 ZN 'Three letter code' 53885 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 ZN $chem_comp_ZN 53885 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53885 _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 $entity_1 . 29025 organism . 'Podisus maculiventris' 'spined soldier bug' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 53885 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53885 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53885 _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 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a+ . . . 53885 1 2 1 $entity_1 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 53885 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 53885 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _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/Zn/q+2 _Chem_comp.Mon_nstd_flag no _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 Zn _Chem_comp.Formula_weight 65.409 _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 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/Zn/q+2 InChI InChI 1.03 53885 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 53885 ZN [Zn++] SMILES CACTVS 3.341 53885 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 53885 ZN [Zn+2] SMILES ACDLabs 10.04 53885 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 53885 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53885 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 53885 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53885 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53885 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53885 _Sample.ID 1 _Sample.Name 'NDM-1 thanatin complex' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 thanatin 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 53885 1 2 NDM-1 [U-15N] . . 2 $entity_2 . . 150 . . uM . . . . 53885 1 3 Zinc 'natural abundance' . . 3 $entity_ZN . . 600 . . uM . . . . 53885 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53885 1 5 Bis-Tris-HCl 'natural abundance' . . . . . . 10 . . mM . . . . 53885 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 53885 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition set 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' 150 . mM 53885 1 pH 7 . pH 53885 1 pressure 1 . atm 53885 1 temperature 303.15 . K 53885 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53885 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53885 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53885 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'avance III 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53885 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53885 1 2 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53885 1 3 '1H-15N heteronoe' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53885 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53885 _Computing_platform.ID 1 _Computing_platform.Name . _Computing_platform.Reference_ID . _Computing_platform.Site 'university of california Riverside' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53885 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'NDM-1 bound thanatin' _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 H 1 water protons . . . . ppm 4.72 internal direct 1 . . . . . 53885 1 N 15 water nitrogen . . . . ppm 4.72 internal direct 1 . . . . . 53885 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53885 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NDM-1 bound thanatin' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53885 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 $software_1 . . 53885 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 . 2 . 2 6 6 ILE H H 1 8.12848 . . 1 . . . . . 6 ILE H . 53885 1 2 . 2 . 2 6 6 ILE N N 15 123.46544 . . 1 . . . . . 6 ILE N . 53885 1 3 . 2 . 2 7 7 ARG H H 1 8.30924 . . 1 . . . . . 7 ARG H . 53885 1 4 . 2 . 2 7 7 ARG N N 15 127.22341 . . 1 . . . . . 7 ARG N . 53885 1 5 . 2 . 2 9 9 THR H H 1 8.20643 . . 1 . . . . . 9 THR H . 53885 1 6 . 2 . 2 9 9 THR N N 15 115.52191 . . 1 . . . . . 9 THR N . 53885 1 7 . 2 . 2 10 10 ILE H H 1 8.04513 . . 1 . . . . . 10 ILE H . 53885 1 8 . 2 . 2 10 10 ILE N N 15 123.57698 . . 1 . . . . . 10 ILE N . 53885 1 9 . 2 . 2 11 11 GLY H H 1 8.3624 . . 1 . . . . . 11 GLY H . 53885 1 10 . 2 . 2 11 11 GLY N N 15 113.23895 . . 1 . . . . . 11 GLY N . 53885 1 11 . 2 . 2 12 12 GLN H H 1 8.10641 . . 1 . . . . . 12 GLN H . 53885 1 12 . 2 . 2 12 12 GLN N N 15 120.58357 . . 1 . . . . . 12 GLN N . 53885 1 13 . 2 . 2 13 13 GLN H H 1 8.40291 . . 1 . . . . . 13 GLN H . 53885 1 14 . 2 . 2 13 13 GLN N N 15 122.34049 . . 1 . . . . . 13 GLN N . 53885 1 15 . 2 . 2 14 14 MET H H 1 8.29764 . . 1 . . . . . 14 MET H . 53885 1 16 . 2 . 2 14 14 MET N N 15 122.38254 . . 1 . . . . . 14 MET N . 53885 1 17 . 2 . 2 15 15 GLU H H 1 8.58763 . . 1 . . . . . 15 GLU H . 53885 1 18 . 2 . 2 15 15 GLU N N 15 123.4461 . . 1 . . . . . 15 GLU N . 53885 1 19 . 2 . 2 16 16 THR H H 1 8.19808 . . 1 . . . . . 16 THR H . 53885 1 20 . 2 . 2 16 16 THR N N 15 115.57262 . . 1 . . . . . 16 THR N . 53885 1 21 . 2 . 2 17 17 GLY H H 1 8.43133 . . 1 . . . . . 17 GLY H . 53885 1 22 . 2 . 2 17 17 GLY N N 15 111.81625 . . 1 . . . . . 17 GLY N . 53885 1 23 . 2 . 2 18 18 ASP H H 1 8.09971 . . 1 . . . . . 18 ASP H . 53885 1 24 . 2 . 2 18 18 ASP N N 15 122.18702 . . 1 . . . . . 18 ASP N . 53885 1 25 . 2 . 2 19 19 GLN H H 1 9.08674 . . 1 . . . . . 19 GLN H . 53885 1 26 . 2 . 2 19 19 GLN N N 15 122.73008 . . 1 . . . . . 19 GLN N . 53885 1 27 . 2 . 2 20 20 ARG H H 1 8.75382 . . 1 . . . . . 20 ARG H . 53885 1 28 . 2 . 2 20 20 ARG N N 15 125.80092 . . 1 . . . . . 20 ARG N . 53885 1 29 . 2 . 2 21 21 PHE H H 1 8.66475 . . 1 . . . . . 21 PHE H . 53885 1 30 . 2 . 2 21 21 PHE N N 15 128.72434 . . 1 . . . . . 21 PHE N . 53885 1 31 . 2 . 2 22 22 GLY H H 1 8.57152 . . 1 . . . . . 22 GLY H . 53885 1 32 . 2 . 2 22 22 GLY N N 15 116.80439 . . 1 . . . . . 22 GLY N . 53885 1 33 . 2 . 2 23 23 ASP H H 1 9.22057 . . 1 . . . . . 23 ASP H . 53885 1 34 . 2 . 2 23 23 ASP N N 15 127.50725 . . 1 . . . . . 23 ASP N . 53885 1 35 . 2 . 2 24 24 LEU H H 1 8.3777 . . 1 . . . . . 24 LEU H . 53885 1 36 . 2 . 2 24 24 LEU N N 15 124.61108 . . 1 . . . . . 24 LEU N . 53885 1 37 . 2 . 2 25 25 VAL H H 1 8.05611 . . 1 . . . . . 25 VAL H . 53885 1 38 . 2 . 2 25 25 VAL N N 15 120.05523 . . 1 . . . . . 25 VAL N . 53885 1 39 . 2 . 2 26 26 PHE H H 1 8.81813 . . 1 . . . . . 26 PHE H . 53885 1 40 . 2 . 2 26 26 PHE N N 15 123.83842 . . 1 . . . . . 26 PHE N . 53885 1 41 . 2 . 2 27 27 ARG H H 1 8.53716 . . 1 . . . . . 27 ARG H . 53885 1 42 . 2 . 2 27 27 ARG N N 15 121.87649 . . 1 . . . . . 27 ARG N . 53885 1 43 . 2 . 2 28 28 GLN H H 1 9.56815 . . 1 . . . . . 28 GLN H . 53885 1 44 . 2 . 2 28 28 GLN N N 15 131.26645 . . 1 . . . . . 28 GLN N . 53885 1 45 . 2 . 2 29 29 LEU H H 1 8.76452 . . 1 . . . . . 29 LEU H . 53885 1 46 . 2 . 2 29 29 LEU N N 15 128.67973 . . 1 . . . . . 29 LEU N . 53885 1 47 . 2 . 2 30 30 ALA H H 1 8.25489 . . 1 . . . . . 30 ALA H . 53885 1 48 . 2 . 2 30 30 ALA N N 15 122.67533 . . 1 . . . . . 30 ALA N . 53885 1 49 . 2 . 2 32 32 ASN H H 1 7.95886 . . 1 . . . . . 32 ASN H . 53885 1 50 . 2 . 2 32 32 ASN N N 15 109.88857 . . 1 . . . . . 32 ASN N . 53885 1 51 . 2 . 2 33 33 VAL H H 1 7.04368 . . 1 . . . . . 33 VAL H . 53885 1 52 . 2 . 2 33 33 VAL N N 15 116.95027 . . 1 . . . . . 33 VAL N . 53885 1 53 . 2 . 2 34 34 TRP H H 1 9.9286 . . 1 . . . . . 34 TRP H . 53885 1 54 . 2 . 2 34 34 TRP N N 15 128.96432 . . 1 . . . . . 34 TRP N . 53885 1 55 . 2 . 2 35 35 GLN H H 1 9.68643 . . 1 . . . . . 35 GLN H . 53885 1 56 . 2 . 2 35 35 GLN N N 15 123.58107 . . 1 . . . . . 35 GLN N . 53885 1 57 . 2 . 2 36 36 HIS H H 1 8.08522 . . 1 . . . . . 36 HIS H . 53885 1 58 . 2 . 2 36 36 HIS N N 15 128.12467 . . 1 . . . . . 36 HIS N . 53885 1 59 . 2 . 2 37 37 THR H H 1 8.55312 . . 1 . . . . . 37 THR H . 53885 1 60 . 2 . 2 37 37 THR N N 15 119.1304 . . 1 . . . . . 37 THR N . 53885 1 61 . 2 . 2 38 38 SER H H 1 8.49871 . . 1 . . . . . 38 SER H . 53885 1 62 . 2 . 2 38 38 SER N N 15 119.44758 . . 1 . . . . . 38 SER N . 53885 1 63 . 2 . 2 39 39 TYR H H 1 9.10612 . . 1 . . . . . 39 TYR H . 53885 1 64 . 2 . 2 39 39 TYR N N 15 119.51687 . . 1 . . . . . 39 TYR N . 53885 1 65 . 2 . 2 40 40 LEU H H 1 7.85957 . . 1 . . . . . 40 LEU H . 53885 1 66 . 2 . 2 40 40 LEU N N 15 124.75421 . . 1 . . . . . 40 LEU N . 53885 1 67 . 2 . 2 41 41 ASP H H 1 8.14535 . . 1 . . . . . 41 ASP H . 53885 1 68 . 2 . 2 41 41 ASP N N 15 127.17607 . . 1 . . . . . 41 ASP N . 53885 1 69 . 2 . 2 42 42 MET H H 1 8.32001 . . 1 . . . . . 42 MET H . 53885 1 70 . 2 . 2 42 42 MET N N 15 126.46785 . . 1 . . . . . 42 MET N . 53885 1 71 . 2 . 2 44 44 GLY H H 1 8.20413 . . 1 . . . . . 44 GLY H . 53885 1 72 . 2 . 2 44 44 GLY N N 15 108.94555 . . 1 . . . . . 44 GLY N . 53885 1 73 . 2 . 2 45 45 PHE H H 1 8.10297 . . 1 . . . . . 45 PHE H . 53885 1 74 . 2 . 2 45 45 PHE N N 15 119.38816 . . 1 . . . . . 45 PHE N . 53885 1 75 . 2 . 2 46 46 GLY H H 1 8.17273 . . 1 . . . . . 46 GLY H . 53885 1 76 . 2 . 2 46 46 GLY N N 15 109.80083 . . 1 . . . . . 46 GLY N . 53885 1 77 . 2 . 2 47 47 ALA H H 1 8.0991 . . 1 . . . . . 47 ALA H . 53885 1 78 . 2 . 2 47 47 ALA N N 15 124.64001 . . 1 . . . . . 47 ALA N . 53885 1 79 . 2 . 2 48 48 VAL H H 1 8.67777 . . 1 . . . . . 48 VAL H . 53885 1 80 . 2 . 2 48 48 VAL N N 15 126.63002 . . 1 . . . . . 48 VAL N . 53885 1 81 . 2 . 2 49 49 ALA H H 1 8.52929 . . 1 . . . . . 49 ALA H . 53885 1 82 . 2 . 2 49 49 ALA N N 15 130.27358 . . 1 . . . . . 49 ALA N . 53885 1 83 . 2 . 2 50 50 SER H H 1 8.94525 . . 1 . . . . . 50 SER H . 53885 1 84 . 2 . 2 50 50 SER N N 15 115.41683 . . 1 . . . . . 50 SER N . 53885 1 85 . 2 . 2 51 51 ASN H H 1 9.07495 . . 1 . . . . . 51 ASN H . 53885 1 86 . 2 . 2 51 51 ASN N N 15 130.2575 . . 1 . . . . . 51 ASN N . 53885 1 87 . 2 . 2 52 52 GLY H H 1 7.88461 . . 1 . . . . . 52 GLY H . 53885 1 88 . 2 . 2 52 52 GLY N N 15 109.25396 . . 1 . . . . . 52 GLY N . 53885 1 89 . 2 . 2 53 53 LEU H H 1 8.78331 . . 1 . . . . . 53 LEU H . 53885 1 90 . 2 . 2 53 53 LEU N N 15 117.14562 . . 1 . . . . . 53 LEU N . 53885 1 91 . 2 . 2 54 54 ILE H H 1 9.42414 . . 1 . . . . . 54 ILE H . 53885 1 92 . 2 . 2 54 54 ILE N N 15 122.09085 . . 1 . . . . . 54 ILE N . 53885 1 93 . 2 . 2 55 55 VAL H H 1 9.48642 . . 1 . . . . . 55 VAL H . 53885 1 94 . 2 . 2 55 55 VAL N N 15 127.30584 . . 1 . . . . . 55 VAL N . 53885 1 95 . 2 . 2 56 56 ARG H H 1 9.52754 . . 1 . . . . . 56 ARG H . 53885 1 96 . 2 . 2 56 56 ARG N N 15 129.60278 . . 1 . . . . . 56 ARG N . 53885 1 97 . 2 . 2 57 57 ASP H H 1 8.98219 . . 1 . . . . . 57 ASP H . 53885 1 98 . 2 . 2 57 57 ASP N N 15 130.28073 . . 1 . . . . . 57 ASP N . 53885 1 99 . 2 . 2 58 58 GLY H H 1 8.7671 . . 1 . . . . . 58 GLY H . 53885 1 100 . 2 . 2 58 58 GLY N N 15 114.28535 . . 1 . . . . . 58 GLY N . 53885 1 101 . 2 . 2 59 59 GLY H H 1 8.55596 . . 1 . . . . . 59 GLY H . 53885 1 102 . 2 . 2 59 59 GLY N N 15 116.74508 . . 1 . . . . . 59 GLY N . 53885 1 103 . 2 . 2 60 60 ARG H H 1 7.65038 . . 1 . . . . . 60 ARG H . 53885 1 104 . 2 . 2 60 60 ARG N N 15 117.81704 . . 1 . . . . . 60 ARG N . 53885 1 105 . 2 . 2 61 61 VAL H H 1 8.79121 . . 1 . . . . . 61 VAL H . 53885 1 106 . 2 . 2 61 61 VAL N N 15 120.08236 . . 1 . . . . . 61 VAL N . 53885 1 107 . 2 . 2 62 62 LEU H H 1 9.51282 . . 1 . . . . . 62 LEU H . 53885 1 108 . 2 . 2 62 62 LEU N N 15 126.76972 . . 1 . . . . . 62 LEU N . 53885 1 109 . 2 . 2 63 63 VAL H H 1 8.14194 . . 1 . . . . . 63 VAL H . 53885 1 110 . 2 . 2 63 63 VAL N N 15 123.30874 . . 1 . . . . . 63 VAL N . 53885 1 111 . 2 . 2 64 64 VAL H H 1 9.13691 . . 1 . . . . . 64 VAL H . 53885 1 112 . 2 . 2 64 64 VAL N N 15 127.69474 . . 1 . . . . . 64 VAL N . 53885 1 113 . 2 . 2 65 65 ASP H H 1 8.99139 . . 1 . . . . . 65 ASP H . 53885 1 114 . 2 . 2 65 65 ASP N N 15 119.82561 . . 1 . . . . . 65 ASP N . 53885 1 115 . 2 . 2 66 66 THR H H 1 7.53707 . . 1 . . . . . 66 THR H . 53885 1 116 . 2 . 2 66 66 THR N N 15 106.73466 . . 1 . . . . . 66 THR N . 53885 1 117 . 2 . 2 67 67 ALA H H 1 6.57664 . . 1 . . . . . 67 ALA H . 53885 1 118 . 2 . 2 67 67 ALA N N 15 114.49633 . . 1 . . . . . 67 ALA N . 53885 1 119 . 2 . 2 68 68 TRP H H 1 6.99119 . . 1 . . . . . 68 TRP H . 53885 1 120 . 2 . 2 68 68 TRP N N 15 114.61977 . . 1 . . . . . 68 TRP N . 53885 1 121 . 2 . 2 69 69 THR H H 1 7.01399 . . 1 . . . . . 69 THR H . 53885 1 122 . 2 . 2 69 69 THR N N 15 99.26 . . 1 . . . . . 69 THR N . 53885 1 123 . 2 . 2 70 70 ASP H H 1 7.776 . . 1 . . . . . 70 ASP H . 53885 1 124 . 2 . 2 70 70 ASP N N 15 117.67403 . . 1 . . . . . 70 ASP N . 53885 1 125 . 2 . 2 71 71 ASP H H 1 8.63595 . . 1 . . . . . 71 ASP H . 53885 1 126 . 2 . 2 71 71 ASP N N 15 120.81157 . . 1 . . . . . 71 ASP N . 53885 1 127 . 2 . 2 72 72 GLN H H 1 7.78048 . . 1 . . . . . 72 GLN H . 53885 1 128 . 2 . 2 72 72 GLN N N 15 117.64902 . . 1 . . . . . 72 GLN N . 53885 1 129 . 2 . 2 73 73 THR H H 1 7.96925 . . 1 . . . . . 73 THR H . 53885 1 130 . 2 . 2 73 73 THR N N 15 118.06621 . . 1 . . . . . 73 THR N . 53885 1 131 . 2 . 2 74 74 ALA H H 1 8.76009 . . 1 . . . . . 74 ALA H . 53885 1 132 . 2 . 2 74 74 ALA N N 15 125.65125 . . 1 . . . . . 74 ALA N . 53885 1 133 . 2 . 2 75 75 GLN H H 1 7.50577 . . 1 . . . . . 75 GLN H . 53885 1 134 . 2 . 2 75 75 GLN N N 15 117.82294 . . 1 . . . . . 75 GLN N . 53885 1 135 . 2 . 2 76 76 ILE H H 1 7.70291 . . 1 . . . . . 76 ILE H . 53885 1 136 . 2 . 2 76 76 ILE N N 15 121.55075 . . 1 . . . . . 76 ILE N . 53885 1 137 . 2 . 2 77 77 LEU H H 1 7.48912 . . 1 . . . . . 77 LEU H . 53885 1 138 . 2 . 2 77 77 LEU N N 15 117.12201 . . 1 . . . . . 77 LEU N . 53885 1 139 . 2 . 2 78 78 ASN H H 1 8.13247 . . 1 . . . . . 78 ASN H . 53885 1 140 . 2 . 2 78 78 ASN N N 15 120.91996 . . 1 . . . . . 78 ASN N . 53885 1 141 . 2 . 2 79 79 TRP H H 1 8.38974 . . 1 . . . . . 79 TRP H . 53885 1 142 . 2 . 2 79 79 TRP N N 15 125.96483 . . 1 . . . . . 79 TRP N . 53885 1 143 . 2 . 2 80 80 ILE H H 1 8.39966 . . 1 . . . . . 80 ILE H . 53885 1 144 . 2 . 2 80 80 ILE N N 15 118.75597 . . 1 . . . . . 80 ILE N . 53885 1 145 . 2 . 2 81 81 LYS H H 1 7.60445 . . 1 . . . . . 81 LYS H . 53885 1 146 . 2 . 2 81 81 LYS N N 15 121.55538 . . 1 . . . . . 81 LYS N . 53885 1 147 . 2 . 2 82 82 GLN H H 1 7.26803 . . 1 . . . . . 82 GLN H . 53885 1 148 . 2 . 2 82 82 GLN N N 15 115.86421 . . 1 . . . . . 82 GLN N . 53885 1 149 . 2 . 2 83 83 GLU H H 1 8.02184 . . 1 . . . . . 83 GLU H . 53885 1 150 . 2 . 2 83 83 GLU N N 15 116.22002 . . 1 . . . . . 83 GLU N . 53885 1 151 . 2 . 2 84 84 ILE H H 1 7.30152 . . 1 . . . . . 84 ILE H . 53885 1 152 . 2 . 2 84 84 ILE N N 15 118.40456 . . 1 . . . . . 84 ILE N . 53885 1 153 . 2 . 2 85 85 ASN H H 1 8.64163 . . 1 . . . . . 85 ASN H . 53885 1 154 . 2 . 2 85 85 ASN N N 15 116.13578 . . 1 . . . . . 85 ASN N . 53885 1 155 . 2 . 2 86 86 LEU H H 1 6.20499 . . 1 . . . . . 86 LEU H . 53885 1 156 . 2 . 2 86 86 LEU N N 15 116.47779 . . 1 . . . . . 86 LEU N . 53885 1 157 . 2 . 2 88 88 VAL H H 1 8.40615 . . 1 . . . . . 88 VAL H . 53885 1 158 . 2 . 2 88 88 VAL N N 15 122.34308 . . 1 . . . . . 88 VAL N . 53885 1 159 . 2 . 2 89 89 ALA H H 1 9.07884 . . 1 . . . . . 89 ALA H . 53885 1 160 . 2 . 2 89 89 ALA N N 15 130.27046 . . 1 . . . . . 89 ALA N . 53885 1 161 . 2 . 2 90 90 LEU H H 1 7.30539 . . 1 . . . . . 90 LEU H . 53885 1 162 . 2 . 2 90 90 LEU N N 15 111.26498 . . 1 . . . . . 90 LEU N . 53885 1 163 . 2 . 2 91 91 ALA H H 1 8.74285 . . 1 . . . . . 91 ALA H . 53885 1 164 . 2 . 2 91 91 ALA N N 15 121.09743 . . 1 . . . . . 91 ALA N . 53885 1 165 . 2 . 2 92 92 VAL H H 1 8.82764 . . 1 . . . . . 92 VAL H . 53885 1 166 . 2 . 2 92 92 VAL N N 15 122.55577 . . 1 . . . . . 92 VAL N . 53885 1 167 . 2 . 2 93 93 VAL H H 1 8.22587 . . 1 . . . . . 93 VAL H . 53885 1 168 . 2 . 2 93 93 VAL N N 15 119.85564 . . 1 . . . . . 93 VAL N . 53885 1 169 . 2 . 2 94 94 THR H H 1 10.61098 . . 1 . . . . . 94 THR H . 53885 1 170 . 2 . 2 94 94 THR N N 15 112.96498 . . 1 . . . . . 94 THR N . 53885 1 171 . 2 . 2 95 95 HIS H H 1 6.82981 . . 1 . . . . . 95 HIS H . 53885 1 172 . 2 . 2 95 95 HIS N N 15 108.17878 . . 1 . . . . . 95 HIS N . 53885 1 173 . 2 . 2 96 96 ALA H H 1 8.60145 . . 1 . . . . . 96 ALA H . 53885 1 174 . 2 . 2 96 96 ALA N N 15 122.054 . . 1 . . . . . 96 ALA N . 53885 1 175 . 2 . 2 97 97 HIS H H 1 7.1782 . . 1 . . . . . 97 HIS H . 53885 1 176 . 2 . 2 97 97 HIS N N 15 118.84519 . . 1 . . . . . 97 HIS N . 53885 1 177 . 2 . 2 98 98 GLN H H 1 9.52142 . . 1 . . . . . 98 GLN H . 53885 1 178 . 2 . 2 98 98 GLN N N 15 124.23956 . . 1 . . . . . 98 GLN N . 53885 1 179 . 2 . 2 99 99 ASP H H 1 8.98182 . . 1 . . . . . 99 ASP H . 53885 1 180 . 2 . 2 99 99 ASP N N 15 108.97621 . . 1 . . . . . 99 ASP N . 53885 1 181 . 2 . 2 100 100 LYS H H 1 6.42687 . . 1 . . . . . 100 LYS H . 53885 1 182 . 2 . 2 100 100 LYS N N 15 109.753 . . 1 . . . . . 100 LYS N . 53885 1 183 . 2 . 2 102 102 GLY H H 1 7.79712 . . 1 . . . . . 102 GLY H . 53885 1 184 . 2 . 2 102 102 GLY N N 15 112.55644 . . 1 . . . . . 102 GLY N . 53885 1 185 . 2 . 2 103 103 GLY H H 1 7.99353 . . 1 . . . . . 103 GLY H . 53885 1 186 . 2 . 2 103 103 GLY N N 15 105.73597 . . 1 . . . . . 103 GLY N . 53885 1 187 . 2 . 2 104 104 MET H H 1 6.58317 . . 1 . . . . . 104 MET H . 53885 1 188 . 2 . 2 104 104 MET N N 15 116.78084 . . 1 . . . . . 104 MET N . 53885 1 189 . 2 . 2 105 105 ASP H H 1 8.84216 . . 1 . . . . . 105 ASP H . 53885 1 190 . 2 . 2 105 105 ASP N N 15 118.29458 . . 1 . . . . . 105 ASP N . 53885 1 191 . 2 . 2 106 106 ALA H H 1 7.63731 . . 1 . . . . . 106 ALA H . 53885 1 192 . 2 . 2 106 106 ALA N N 15 122.30133 . . 1 . . . . . 106 ALA N . 53885 1 193 . 2 . 2 107 107 LEU H H 1 7.08651 . . 1 . . . . . 107 LEU H . 53885 1 194 . 2 . 2 107 107 LEU N N 15 115.84608 . . 1 . . . . . 107 LEU N . 53885 1 195 . 2 . 2 108 108 HIS H H 1 8.2863 . . 1 . . . . . 108 HIS H . 53885 1 196 . 2 . 2 108 108 HIS N N 15 120.97341 . . 1 . . . . . 108 HIS N . 53885 1 197 . 2 . 2 109 109 ALA H H 1 8.79546 . . 1 . . . . . 109 ALA H . 53885 1 198 . 2 . 2 109 109 ALA N N 15 125.27918 . . 1 . . . . . 109 ALA N . 53885 1 199 . 2 . 2 110 110 ALA H H 1 7.00271 . . 1 . . . . . 110 ALA H . 53885 1 200 . 2 . 2 110 110 ALA N N 15 118.86976 . . 1 . . . . . 110 ALA N . 53885 1 201 . 2 . 2 111 111 GLY H H 1 7.92218 . . 1 . . . . . 111 GLY H . 53885 1 202 . 2 . 2 111 111 GLY N N 15 108.62832 . . 1 . . . . . 111 GLY N . 53885 1 203 . 2 . 2 112 112 ILE H H 1 7.57977 . . 1 . . . . . 112 ILE H . 53885 1 204 . 2 . 2 112 112 ILE N N 15 122.94165 . . 1 . . . . . 112 ILE N . 53885 1 205 . 2 . 2 113 113 ALA H H 1 7.72808 . . 1 . . . . . 113 ALA H . 53885 1 206 . 2 . 2 113 113 ALA N N 15 131.13508 . . 1 . . . . . 113 ALA N . 53885 1 207 . 2 . 2 114 114 THR H H 1 7.27405 . . 1 . . . . . 114 THR H . 53885 1 208 . 2 . 2 114 114 THR N N 15 111.31921 . . 1 . . . . . 114 THR N . 53885 1 209 . 2 . 2 115 115 TYR H H 1 8.65958 . . 1 . . . . . 115 TYR H . 53885 1 210 . 2 . 2 115 115 TYR N N 15 119.08032 . . 1 . . . . . 115 TYR N . 53885 1 211 . 2 . 2 116 116 ALA H H 1 8.12232 . . 1 . . . . . 116 ALA H . 53885 1 212 . 2 . 2 116 116 ALA N N 15 120.05902 . . 1 . . . . . 116 ALA N . 53885 1 213 . 2 . 2 117 117 ASN H H 1 10.23972 . . 1 . . . . . 117 ASN H . 53885 1 214 . 2 . 2 117 117 ASN N N 15 120.88903 . . 1 . . . . . 117 ASN N . 53885 1 215 . 2 . 2 118 118 ALA H H 1 9.30883 . . 1 . . . . . 118 ALA H . 53885 1 216 . 2 . 2 118 118 ALA N N 15 134.79683 . . 1 . . . . . 118 ALA N . 53885 1 217 . 2 . 2 119 119 LEU H H 1 7.37102 . . 1 . . . . . 119 LEU H . 53885 1 218 . 2 . 2 119 119 LEU N N 15 115.37424 . . 1 . . . . . 119 LEU N . 53885 1 219 . 2 . 2 120 120 SER H H 1 7.39982 . . 1 . . . . . 120 SER H . 53885 1 220 . 2 . 2 120 120 SER N N 15 115.19839 . . 1 . . . . . 120 SER N . 53885 1 221 . 2 . 2 121 121 ASN H H 1 7.27536 . . 1 . . . . . 121 ASN H . 53885 1 222 . 2 . 2 121 121 ASN N N 15 118.34371 . . 1 . . . . . 121 ASN N . 53885 1 223 . 2 . 2 122 122 GLN H H 1 7.43641 . . 1 . . . . . 122 GLN H . 53885 1 224 . 2 . 2 122 122 GLN N N 15 120.05001 . . 1 . . . . . 122 GLN N . 53885 1 225 . 2 . 2 123 123 LEU H H 1 7.77386 . . 1 . . . . . 123 LEU H . 53885 1 226 . 2 . 2 123 123 LEU N N 15 119.33755 . . 1 . . . . . 123 LEU N . 53885 1 227 . 2 . 2 124 124 ALA H H 1 7.81945 . . 1 . . . . . 124 ALA H . 53885 1 228 . 2 . 2 124 124 ALA N N 15 121.01829 . . 1 . . . . . 124 ALA N . 53885 1 229 . 2 . 2 126 126 GLN H H 1 7.40895 . . 1 . . . . . 126 GLN H . 53885 1 230 . 2 . 2 126 126 GLN N N 15 117.5636 . . 1 . . . . . 126 GLN N . 53885 1 231 . 2 . 2 127 127 GLU H H 1 7.56053 . . 1 . . . . . 127 GLU H . 53885 1 232 . 2 . 2 127 127 GLU N N 15 117.74584 . . 1 . . . . . 127 GLU N . 53885 1 233 . 2 . 2 128 128 GLY H H 1 7.6257 . . 1 . . . . . 128 GLY H . 53885 1 234 . 2 . 2 128 128 GLY N N 15 107.50587 . . 1 . . . . . 128 GLY N . 53885 1 235 . 2 . 2 129 129 MET H H 1 7.95887 . . 1 . . . . . 129 MET H . 53885 1 236 . 2 . 2 129 129 MET N N 15 119.29228 . . 1 . . . . . 129 MET N . 53885 1 237 . 2 . 2 130 130 VAL H H 1 8.26619 . . 1 . . . . . 130 VAL H . 53885 1 238 . 2 . 2 130 130 VAL N N 15 124.34051 . . 1 . . . . . 130 VAL N . 53885 1 239 . 2 . 2 131 131 ALA H H 1 7.72227 . . 1 . . . . . 131 ALA H . 53885 1 240 . 2 . 2 131 131 ALA N N 15 124.36782 . . 1 . . . . . 131 ALA N . 53885 1 241 . 2 . 2 132 132 ALA H H 1 7.61603 . . 1 . . . . . 132 ALA H . 53885 1 242 . 2 . 2 132 132 ALA N N 15 119.87591 . . 1 . . . . . 132 ALA N . 53885 1 243 . 2 . 2 133 133 GLN H H 1 8.39996 . . 1 . . . . . 133 GLN H . 53885 1 244 . 2 . 2 133 133 GLN N N 15 118.79004 . . 1 . . . . . 133 GLN N . 53885 1 245 . 2 . 2 135 135 SER H H 1 8.9863 . . 1 . . . . . 135 SER H . 53885 1 246 . 2 . 2 135 135 SER N N 15 119.74004 . . 1 . . . . . 135 SER N . 53885 1 247 . 2 . 2 136 136 LEU H H 1 9.1866 . . 1 . . . . . 136 LEU H . 53885 1 248 . 2 . 2 136 136 LEU N N 15 126.7603 . . 1 . . . . . 136 LEU N . 53885 1 249 . 2 . 2 137 137 THR H H 1 7.43691 . . 1 . . . . . 137 THR H . 53885 1 250 . 2 . 2 137 137 THR N N 15 112.39108 . . 1 . . . . . 137 THR N . 53885 1 251 . 2 . 2 138 138 PHE H H 1 8.45046 . . 1 . . . . . 138 PHE H . 53885 1 252 . 2 . 2 138 138 PHE N N 15 118.73835 . . 1 . . . . . 138 PHE N . 53885 1 253 . 2 . 2 139 139 ALA H H 1 8.66195 . . 1 . . . . . 139 ALA H . 53885 1 254 . 2 . 2 139 139 ALA N N 15 125.95016 . . 1 . . . . . 139 ALA N . 53885 1 255 . 2 . 2 140 140 ALA H H 1 7.31947 . . 1 . . . . . 140 ALA H . 53885 1 256 . 2 . 2 140 140 ALA N N 15 118.4362 . . 1 . . . . . 140 ALA N . 53885 1 257 . 2 . 2 141 141 ASN H H 1 7.67025 . . 1 . . . . . 141 ASN H . 53885 1 258 . 2 . 2 141 141 ASN N N 15 112.83555 . . 1 . . . . . 141 ASN N . 53885 1 259 . 2 . 2 142 142 GLY H H 1 8.01435 . . 1 . . . . . 142 GLY H . 53885 1 260 . 2 . 2 142 142 GLY N N 15 108.25635 . . 1 . . . . . 142 GLY N . 53885 1 261 . 2 . 2 143 143 TRP H H 1 7.66679 . . 1 . . . . . 143 TRP H . 53885 1 262 . 2 . 2 143 143 TRP N N 15 122.40608 . . 1 . . . . . 143 TRP N . 53885 1 263 . 2 . 2 144 144 VAL H H 1 8.12154 . . 1 . . . . . 144 VAL H . 53885 1 264 . 2 . 2 144 144 VAL N N 15 123.18696 . . 1 . . . . . 144 VAL N . 53885 1 265 . 2 . 2 145 145 GLU H H 1 8.6568 . . 1 . . . . . 145 GLU H . 53885 1 266 . 2 . 2 145 145 GLU N N 15 129.30446 . . 1 . . . . . 145 GLU N . 53885 1 267 . 2 . 2 147 147 ALA H H 1 6.83265 . . 1 . . . . . 147 ALA H . 53885 1 268 . 2 . 2 147 147 ALA N N 15 125.11748 . . 1 . . . . . 147 ALA N . 53885 1 269 . 2 . 2 148 148 THR H H 1 7.88539 . . 1 . . . . . 148 THR H . 53885 1 270 . 2 . 2 148 148 THR N N 15 105.77453 . . 1 . . . . . 148 THR N . 53885 1 271 . 2 . 2 149 149 ALA H H 1 8.68144 . . 1 . . . . . 149 ALA H . 53885 1 272 . 2 . 2 149 149 ALA N N 15 119.4998 . . 1 . . . . . 149 ALA N . 53885 1 273 . 2 . 2 151 151 ASN H H 1 8.64729 . . 1 . . . . . 151 ASN H . 53885 1 274 . 2 . 2 151 151 ASN N N 15 116.81763 . . 1 . . . . . 151 ASN N . 53885 1 275 . 2 . 2 152 152 PHE H H 1 8.1387 . . 1 . . . . . 152 PHE H . 53885 1 276 . 2 . 2 152 152 PHE N N 15 122.84494 . . 1 . . . . . 152 PHE N . 53885 1 277 . 2 . 2 153 153 GLY H H 1 8.34756 . . 1 . . . . . 153 GLY H . 53885 1 278 . 2 . 2 153 153 GLY N N 15 108.90186 . . 1 . . . . . 153 GLY N . 53885 1 279 . 2 . 2 155 155 LEU H H 1 7.73896 . . 1 . . . . . 155 LEU H . 53885 1 280 . 2 . 2 155 155 LEU N N 15 120.37738 . . 1 . . . . . 155 LEU N . 53885 1 281 . 2 . 2 156 156 LYS H H 1 9.05372 . . 1 . . . . . 156 LYS H . 53885 1 282 . 2 . 2 156 156 LYS N N 15 128.09191 . . 1 . . . . . 156 LYS N . 53885 1 283 . 2 . 2 157 157 VAL H H 1 8.49717 . . 1 . . . . . 157 VAL H . 53885 1 284 . 2 . 2 157 157 VAL N N 15 125.22642 . . 1 . . . . . 157 VAL N . 53885 1 285 . 2 . 2 158 158 PHE H H 1 8.76809 . . 1 . . . . . 158 PHE H . 53885 1 286 . 2 . 2 158 158 PHE N N 15 128.59682 . . 1 . . . . . 158 PHE N . 53885 1 287 . 2 . 2 159 159 TYR H H 1 9.23174 . . 1 . . . . . 159 TYR H . 53885 1 288 . 2 . 2 159 159 TYR N N 15 134.51449 . . 1 . . . . . 159 TYR N . 53885 1 289 . 2 . 2 163 163 GLY H H 1 7.55577 . . 1 . . . . . 163 GLY H . 53885 1 290 . 2 . 2 163 163 GLY N N 15 108.74124 . . 1 . . . . . 163 GLY N . 53885 1 291 . 2 . 2 164 164 HIS H H 1 7.11642 . . 1 . . . . . 164 HIS H . 53885 1 292 . 2 . 2 164 164 HIS N N 15 133.00107 . . 1 . . . . . 164 HIS N . 53885 1 293 . 2 . 2 165 165 THR H H 1 7.37066 . . 1 . . . . . 165 THR H . 53885 1 294 . 2 . 2 165 165 THR N N 15 103.52052 . . 1 . . . . . 165 THR N . 53885 1 295 . 2 . 2 166 166 SER H H 1 9.44767 . . 1 . . . . . 166 SER H . 53885 1 296 . 2 . 2 166 166 SER N N 15 117.06107 . . 1 . . . . . 166 SER N . 53885 1 297 . 2 . 2 167 167 ASP H H 1 9.25885 . . 1 . . . . . 167 ASP H . 53885 1 298 . 2 . 2 167 167 ASP N N 15 114.46304 . . 1 . . . . . 167 ASP N . 53885 1 299 . 2 . 2 168 168 ASN H H 1 6.56026 . . 1 . . . . . 168 ASN H . 53885 1 300 . 2 . 2 168 168 ASN N N 15 117.19585 . . 1 . . . . . 168 ASN N . 53885 1 301 . 2 . 2 169 169 ILE H H 1 8.41738 . . 1 . . . . . 169 ILE H . 53885 1 302 . 2 . 2 169 169 ILE N N 15 114.43337 . . 1 . . . . . 169 ILE N . 53885 1 303 . 2 . 2 170 170 THR H H 1 8.87994 . . 1 . . . . . 170 THR H . 53885 1 304 . 2 . 2 170 170 THR N N 15 111.74533 . . 1 . . . . . 170 THR N . 53885 1 305 . 2 . 2 171 171 VAL H H 1 8.37405 . . 1 . . . . . 171 VAL H . 53885 1 306 . 2 . 2 171 171 VAL N N 15 117.03863 . . 1 . . . . . 171 VAL N . 53885 1 307 . 2 . 2 172 172 GLY H H 1 9.63785 . . 1 . . . . . 172 GLY H . 53885 1 308 . 2 . 2 172 172 GLY N N 15 117.5933 . . 1 . . . . . 172 GLY N . 53885 1 309 . 2 . 2 173 173 ILE H H 1 6.97172 . . 1 . . . . . 173 ILE H . 53885 1 310 . 2 . 2 173 173 ILE N N 15 119.87022 . . 1 . . . . . 173 ILE N . 53885 1 311 . 2 . 2 174 174 ASP H H 1 9.67628 . . 1 . . . . . 174 ASP H . 53885 1 312 . 2 . 2 174 174 ASP N N 15 132.13582 . . 1 . . . . . 174 ASP N . 53885 1 313 . 2 . 2 175 175 GLY H H 1 8.49481 . . 1 . . . . . 175 GLY H . 53885 1 314 . 2 . 2 175 175 GLY N N 15 111.28662 . . 1 . . . . . 175 GLY N . 53885 1 315 . 2 . 2 176 176 THR H H 1 7.81109 . . 1 . . . . . 176 THR H . 53885 1 316 . 2 . 2 176 176 THR N N 15 109.63185 . . 1 . . . . . 176 THR N . 53885 1 317 . 2 . 2 177 177 ASP H H 1 8.80386 . . 1 . . . . . 177 ASP H . 53885 1 318 . 2 . 2 177 177 ASP N N 15 119.55682 . . 1 . . . . . 177 ASP N . 53885 1 319 . 2 . 2 178 178 ILE H H 1 8.2845 . . 1 . . . . . 178 ILE H . 53885 1 320 . 2 . 2 178 178 ILE N N 15 120.133 . . 1 . . . . . 178 ILE N . 53885 1 321 . 2 . 2 179 179 ALA H H 1 8.51915 . . 1 . . . . . 179 ALA H . 53885 1 322 . 2 . 2 179 179 ALA N N 15 128.67882 . . 1 . . . . . 179 ALA N . 53885 1 323 . 2 . 2 180 180 PHE H H 1 9.75864 . . 1 . . . . . 180 PHE H . 53885 1 324 . 2 . 2 180 180 PHE N N 15 123.56713 . . 1 . . . . . 180 PHE N . 53885 1 325 . 2 . 2 181 181 GLY H H 1 8.91153 . . 1 . . . . . 181 GLY H . 53885 1 326 . 2 . 2 181 181 GLY N N 15 113.02902 . . 1 . . . . . 181 GLY N . 53885 1 327 . 2 . 2 182 182 GLY H H 1 7.55665 . . 1 . . . . . 182 GLY H . 53885 1 328 . 2 . 2 182 182 GLY N N 15 108.75876 . . 1 . . . . . 182 GLY N . 53885 1 329 . 2 . 2 183 183 CYS H H 1 8.12639 . . 1 . . . . . 183 CYS H . 53885 1 330 . 2 . 2 183 183 CYS N N 15 125.60703 . . 1 . . . . . 183 CYS N . 53885 1 331 . 2 . 2 184 184 LEU H H 1 6.8504 . . 1 . . . . . 184 LEU H . 53885 1 332 . 2 . 2 184 184 LEU N N 15 116.88382 . . 1 . . . . . 184 LEU N . 53885 1 333 . 2 . 2 185 185 ILE H H 1 5.67245 . . 1 . . . . . 185 ILE H . 53885 1 334 . 2 . 2 185 185 ILE N N 15 116.04835 . . 1 . . . . . 185 ILE N . 53885 1 335 . 2 . 2 187 187 ASP H H 1 6.88116 . . 1 . . . . . 187 ASP H . 53885 1 336 . 2 . 2 187 187 ASP N N 15 112.95221 . . 1 . . . . . 187 ASP N . 53885 1 337 . 2 . 2 188 188 SER H H 1 8.71061 . . 1 . . . . . 188 SER H . 53885 1 338 . 2 . 2 188 188 SER N N 15 111.0712 . . 1 . . . . . 188 SER N . 53885 1 339 . 2 . 2 189 189 LYS H H 1 8.01104 . . 1 . . . . . 189 LYS H . 53885 1 340 . 2 . 2 189 189 LYS N N 15 120.50406 . . 1 . . . . . 189 LYS N . 53885 1 341 . 2 . 2 190 190 ALA H H 1 7.55947 . . 1 . . . . . 190 ALA H . 53885 1 342 . 2 . 2 190 190 ALA N N 15 125.94801 . . 1 . . . . . 190 ALA N . 53885 1 343 . 2 . 2 192 192 SER H H 1 7.51945 . . 1 . . . . . 192 SER H . 53885 1 344 . 2 . 2 192 192 SER N N 15 112.57416 . . 1 . . . . . 192 SER N . 53885 1 345 . 2 . 2 193 193 LEU H H 1 8.70233 . . 1 . . . . . 193 LEU H . 53885 1 346 . 2 . 2 193 193 LEU N N 15 120.2478 . . 1 . . . . . 193 LEU N . 53885 1 347 . 2 . 2 197 197 GLY H H 1 8.51978 . . 1 . . . . . 197 GLY H . 53885 1 348 . 2 . 2 197 197 GLY N N 15 110.78249 . . 1 . . . . . 197 GLY N . 53885 1 349 . 2 . 2 198 198 ASP H H 1 8.15462 . . 1 . . . . . 198 ASP H . 53885 1 350 . 2 . 2 198 198 ASP N N 15 118.84969 . . 1 . . . . . 198 ASP N . 53885 1 351 . 2 . 2 199 199 ALA H H 1 7.16918 . . 1 . . . . . 199 ALA H . 53885 1 352 . 2 . 2 199 199 ALA N N 15 122.51575 . . 1 . . . . . 199 ALA N . 53885 1 353 . 2 . 2 200 200 ASP H H 1 8.27002 . . 1 . . . . . 200 ASP H . 53885 1 354 . 2 . 2 200 200 ASP N N 15 120.7556 . . 1 . . . . . 200 ASP N . 53885 1 355 . 2 . 2 201 201 THR H H 1 8.31495 . . 1 . . . . . 201 THR H . 53885 1 356 . 2 . 2 201 201 THR N N 15 114.51127 . . 1 . . . . . 201 THR N . 53885 1 357 . 2 . 2 202 202 GLU H H 1 7.9216 . . 1 . . . . . 202 GLU H . 53885 1 358 . 2 . 2 202 202 GLU N N 15 122.22586 . . 1 . . . . . 202 GLU N . 53885 1 359 . 2 . 2 203 203 HIS H H 1 7.44799 . . 1 . . . . . 203 HIS H . 53885 1 360 . 2 . 2 203 203 HIS N N 15 113.53422 . . 1 . . . . . 203 HIS N . 53885 1 361 . 2 . 2 204 204 TYR H H 1 7.26818 . . 1 . . . . . 204 TYR H . 53885 1 362 . 2 . 2 204 204 TYR N N 15 121.30569 . . 1 . . . . . 204 TYR N . 53885 1 363 . 2 . 2 205 205 ALA H H 1 8.89497 . . 1 . . . . . 205 ALA H . 53885 1 364 . 2 . 2 205 205 ALA N N 15 122.06391 . . 1 . . . . . 205 ALA N . 53885 1 365 . 2 . 2 206 206 ALA H H 1 7.94195 . . 1 . . . . . 206 ALA H . 53885 1 366 . 2 . 2 206 206 ALA N N 15 120.21118 . . 1 . . . . . 206 ALA N . 53885 1 367 . 2 . 2 207 207 SER H H 1 7.90537 . . 1 . . . . . 207 SER H . 53885 1 368 . 2 . 2 207 207 SER N N 15 119.75012 . . 1 . . . . . 207 SER N . 53885 1 369 . 2 . 2 208 208 ALA H H 1 8.63943 . . 1 . . . . . 208 ALA H . 53885 1 370 . 2 . 2 208 208 ALA N N 15 124.65504 . . 1 . . . . . 208 ALA N . 53885 1 371 . 2 . 2 209 209 ARG H H 1 8.02491 . . 1 . . . . . 209 ARG H . 53885 1 372 . 2 . 2 209 209 ARG N N 15 115.60072 . . 1 . . . . . 209 ARG N . 53885 1 373 . 2 . 2 210 210 ALA H H 1 8.63921 . . 1 . . . . . 210 ALA H . 53885 1 374 . 2 . 2 210 210 ALA N N 15 125.37701 . . 1 . . . . . 210 ALA N . 53885 1 375 . 2 . 2 211 211 PHE H H 1 7.92582 . . 1 . . . . . 211 PHE H . 53885 1 376 . 2 . 2 211 211 PHE N N 15 119.1631 . . 1 . . . . . 211 PHE N . 53885 1 377 . 2 . 2 212 212 GLY H H 1 7.49375 . . 1 . . . . . 212 GLY H . 53885 1 378 . 2 . 2 212 212 GLY N N 15 103.66914 . . 1 . . . . . 212 GLY N . 53885 1 379 . 2 . 2 213 213 ALA H H 1 7.56099 . . 1 . . . . . 213 ALA H . 53885 1 380 . 2 . 2 213 213 ALA N N 15 121.3934 . . 1 . . . . . 213 ALA N . 53885 1 381 . 2 . 2 214 214 ALA H H 1 7.25089 . . 1 . . . . . 214 ALA H . 53885 1 382 . 2 . 2 214 214 ALA N N 15 122.53678 . . 1 . . . . . 214 ALA N . 53885 1 383 . 2 . 2 215 215 PHE H H 1 6.15081 . . 1 . . . . . 215 PHE H . 53885 1 384 . 2 . 2 215 215 PHE N N 15 112.8483 . . 1 . . . . . 215 PHE N . 53885 1 385 . 2 . 2 217 217 LYS H H 1 8.45268 . . 1 . . . . . 217 LYS H . 53885 1 386 . 2 . 2 217 217 LYS N N 15 117.47342 . . 1 . . . . . 217 LYS N . 53885 1 387 . 2 . 2 218 218 ALA H H 1 6.87159 . . 1 . . . . . 218 ALA H . 53885 1 388 . 2 . 2 218 218 ALA N N 15 124.01179 . . 1 . . . . . 218 ALA N . 53885 1 389 . 2 . 2 219 219 SER H H 1 8.24169 . . 1 . . . . . 219 SER H . 53885 1 390 . 2 . 2 219 219 SER N N 15 116.88793 . . 1 . . . . . 219 SER N . 53885 1 391 . 2 . 2 220 220 MET H H 1 8.28309 . . 1 . . . . . 220 MET H . 53885 1 392 . 2 . 2 220 220 MET N N 15 126.22947 . . 1 . . . . . 220 MET N . 53885 1 393 . 2 . 2 221 221 ILE H H 1 9.12791 . . 1 . . . . . 221 ILE H . 53885 1 394 . 2 . 2 221 221 ILE N N 15 128.36807 . . 1 . . . . . 221 ILE N . 53885 1 395 . 2 . 2 222 222 VAL H H 1 8.65243 . . 1 . . . . . 222 VAL H . 53885 1 396 . 2 . 2 222 222 VAL N N 15 128.53944 . . 1 . . . . . 222 VAL N . 53885 1 397 . 2 . 2 223 223 MET H H 1 10.04817 . . 1 . . . . . 223 MET H . 53885 1 398 . 2 . 2 223 223 MET N N 15 129.1693 . . 1 . . . . . 223 MET N . 53885 1 399 . 2 . 2 224 224 SER H H 1 7.22348 . . 1 . . . . . 224 SER H . 53885 1 400 . 2 . 2 224 224 SER N N 15 113.19942 . . 1 . . . . . 224 SER N . 53885 1 401 . 2 . 2 225 225 HIS H H 1 8.12597 . . 1 . . . . . 225 HIS H . 53885 1 402 . 2 . 2 225 225 HIS N N 15 113.36464 . . 1 . . . . . 225 HIS N . 53885 1 403 . 2 . 2 226 226 SER H H 1 7.03536 . . 1 . . . . . 226 SER H . 53885 1 404 . 2 . 2 226 226 SER N N 15 114.25645 . . 1 . . . . . 226 SER N . 53885 1 405 . 2 . 2 227 227 ALA H H 1 8.31547 . . 1 . . . . . 227 ALA H . 53885 1 406 . 2 . 2 227 227 ALA N N 15 126.47562 . . 1 . . . . . 227 ALA N . 53885 1 407 . 2 . 2 229 229 ASP H H 1 8.668 . . 1 . . . . . 229 ASP H . 53885 1 408 . 2 . 2 229 229 ASP N N 15 122.64842 . . 1 . . . . . 229 ASP N . 53885 1 409 . 2 . 2 230 230 SER H H 1 9.2013 . . 1 . . . . . 230 SER H . 53885 1 410 . 2 . 2 230 230 SER N N 15 116.64831 . . 1 . . . . . 230 SER N . 53885 1 411 . 2 . 2 231 231 ARG H H 1 8.48274 . . 1 . . . . . 231 ARG H . 53885 1 412 . 2 . 2 231 231 ARG N N 15 115.97936 . . 1 . . . . . 231 ARG N . 53885 1 413 . 2 . 2 232 232 ALA H H 1 8.65498 . . 1 . . . . . 232 ALA H . 53885 1 414 . 2 . 2 232 232 ALA N N 15 124.73565 . . 1 . . . . . 232 ALA N . 53885 1 415 . 2 . 2 233 233 ALA H H 1 7.94413 . . 1 . . . . . 233 ALA H . 53885 1 416 . 2 . 2 233 233 ALA N N 15 120.44827 . . 1 . . . . . 233 ALA N . 53885 1 417 . 2 . 2 234 234 ILE H H 1 7.77386 . . 1 . . . . . 234 ILE H . 53885 1 418 . 2 . 2 234 234 ILE N N 15 119.3691 . . 1 . . . . . 234 ILE N . 53885 1 419 . 2 . 2 235 235 THR H H 1 7.1407 . . 1 . . . . . 235 THR H . 53885 1 420 . 2 . 2 235 235 THR N N 15 113.86154 . . 1 . . . . . 235 THR N . 53885 1 421 . 2 . 2 236 236 HIS H H 1 8.59677 . . 1 . . . . . 236 HIS H . 53885 1 422 . 2 . 2 236 236 HIS N N 15 121.96597 . . 1 . . . . . 236 HIS N . 53885 1 423 . 2 . 2 237 237 THR H H 1 8.01528 . . 1 . . . . . 237 THR H . 53885 1 424 . 2 . 2 237 237 THR N N 15 115.97923 . . 1 . . . . . 237 THR N . 53885 1 425 . 2 . 2 238 238 ALA H H 1 8.26763 . . 1 . . . . . 238 ALA H . 53885 1 426 . 2 . 2 238 238 ALA N N 15 122.83595 . . 1 . . . . . 238 ALA N . 53885 1 427 . 2 . 2 239 239 ARG H H 1 7.93489 . . 1 . . . . . 239 ARG H . 53885 1 428 . 2 . 2 239 239 ARG N N 15 117.42708 . . 1 . . . . . 239 ARG N . 53885 1 429 . 2 . 2 241 241 ALA H H 1 8.49097 . . 1 . . . . . 241 ALA H . 53885 1 430 . 2 . 2 241 241 ALA N N 15 124.60347 . . 1 . . . . . 241 ALA N . 53885 1 431 . 2 . 2 242 242 ASP H H 1 8.71452 . . 1 . . . . . 242 ASP H . 53885 1 432 . 2 . 2 242 242 ASP N N 15 125.82749 . . 1 . . . . . 242 ASP N . 53885 1 433 . 2 . 2 243 243 LYS H H 1 7.17272 . . 1 . . . . . 243 LYS H . 53885 1 434 . 2 . 2 243 243 LYS N N 15 118.76809 . . 1 . . . . . 243 LYS N . 53885 1 435 . 2 . 2 245 245 ARG H H 1 7.49854 . . 1 . . . . . 245 ARG H . 53885 1 436 . 2 . 2 245 245 ARG N N 15 117.94911 . . 1 . . . . . 245 ARG N . 53885 1 stop_ save_