data_15396 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15396 _Entry.Title ; SOLUTION STRUCTURE OF MATRIX METALLOPROTEINASE 3 (MMP-3) IN THE PRESENCE OF 3-4'-CYANOBYPHENYL-4-YLOXY)-N-HDYDROXYPROPIONAMIDE (MMP-3 INHIBITOR VII) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-20 _Entry.Accession_date 2007-07-20 _Entry.Last_release_date 2007-07-20 _Entry.Original_release_date 2007-07-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.8.100 _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 . _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 'Luis A.' Alcaraz . A. . . 15396 2 Lucia Banci . . . . 15396 3 Ivano Bertini . . . . 15396 4 Francesca Cantini . . . . 15396 5 Antonio Donaire . . . . 15396 6 Leonardo Gonnelli . . . . 15396 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' . 15396 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MMP . 15396 metalloproteinase . 15396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 150 15396 '1H chemical shifts' 150 15396 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-02-05 2007-07-20 update BMRB 'Update residue code in entity' 15396 1 . . 2008-03-13 2007-07-20 original author 'original release' 15396 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15395 'MMP-3 with MLC88' 15396 PDB 2JNP . 15396 PDB 2JT6 'BMRB Entry Tracking System' 15396 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15396 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 17710450 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Matrix metalloproteinase-inhibitor interaction: the solution structure of the catalytic domain of human matrix metalloproteinase-3 with different inhibitors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 8 _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 1197 _Citation.Page_last 1206 _Citation.Year 2007 _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 Luis Alcaraz . A. . . 15396 1 2 Lucia Banci . . . . 15396 1 3 Ivano Bertini . . . . 15396 1 4 Francesca Cantini . . . . 15396 1 5 Antonio Donaire . . . . 15396 1 6 Leonardo Gonnelli . . . . 15396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15396 _Assembly.ID 1 _Assembly.Name 'MMP3 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'The system contains MMP3 INHIBITOR VII.' _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 MMP3 1 $MMP3 A . yes native no no . . . 15396 1 2 'ZINC ION 1' 2 $ZN B . no native no no . . . 15396 1 3 'ZINC ION 2' 2 $ZN C . no native no no . . . 15396 1 4 'CALCIUM ION 1' 3 $CA D . no native no no . . . 15396 1 5 'CALCIUM ION 2' 3 $CA E . no native no no . . . 15396 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 HIS 114 114 . . 201 HIS HE2 15396 1 2 . 1 1 HIS 124 124 . . 211 HIS HE2 15396 1 3 . 1 1 HIS 118 118 . . 205 HIS HE2 15396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMP3 _Entity.Sf_category entity _Entity.Sf_framecode MMP3 _Entity.Entry_ID 15396 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MMP3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIPKWRKTHLTYRIVNYTPD LPKDAVDSAVEKALKVWEEV TPLTFSRLYEGEADIMISFA VREHGDDYPFDGPGNVLAHA YAPGPGINGDAHFDDDEQWT KDTTGTNLFLVAAHEIGHSL GLFHSANTEALMYPLYHSLT DLTRFRLSQDDINGIQSLYG P ; _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 161 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18053.283 _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 88 GLY . 15396 1 2 89 ILE . 15396 1 3 90 PRO . 15396 1 4 91 LYS . 15396 1 5 92 TRP . 15396 1 6 93 ARG . 15396 1 7 94 LYS . 15396 1 8 95 THR . 15396 1 9 96 HIS . 15396 1 10 97 LEU . 15396 1 11 98 THR . 15396 1 12 99 TYR . 15396 1 13 100 ARG . 15396 1 14 101 ILE . 15396 1 15 102 VAL . 15396 1 16 103 ASN . 15396 1 17 104 TYR . 15396 1 18 105 THR . 15396 1 19 106 PRO . 15396 1 20 107 ASP . 15396 1 21 108 LEU . 15396 1 22 109 PRO . 15396 1 23 110 LYS . 15396 1 24 111 ASP . 15396 1 25 112 ALA . 15396 1 26 113 VAL . 15396 1 27 114 ASP . 15396 1 28 115 SER . 15396 1 29 116 ALA . 15396 1 30 117 VAL . 15396 1 31 118 GLU . 15396 1 32 119 LYS . 15396 1 33 120 ALA . 15396 1 34 121 LEU . 15396 1 35 122 LYS . 15396 1 36 123 VAL . 15396 1 37 124 TRP . 15396 1 38 125 GLU . 15396 1 39 126 GLU . 15396 1 40 127 VAL . 15396 1 41 128 THR . 15396 1 42 129 PRO . 15396 1 43 130 LEU . 15396 1 44 131 THR . 15396 1 45 132 PHE . 15396 1 46 133 SER . 15396 1 47 134 ARG . 15396 1 48 135 LEU . 15396 1 49 136 TYR . 15396 1 50 137 GLU . 15396 1 51 138 GLY . 15396 1 52 139 GLU . 15396 1 53 140 ALA . 15396 1 54 141 ASP . 15396 1 55 142 ILE . 15396 1 56 143 MET . 15396 1 57 144 ILE . 15396 1 58 145 SER . 15396 1 59 146 PHE . 15396 1 60 147 ALA . 15396 1 61 148 VAL . 15396 1 62 149 ARG . 15396 1 63 150 GLU . 15396 1 64 151 HIS . 15396 1 65 152 GLY . 15396 1 66 153 ASP . 15396 1 67 154 ASP . 15396 1 68 155 TYR . 15396 1 69 156 PRO . 15396 1 70 157 PHE . 15396 1 71 158 ASP . 15396 1 72 159 GLY . 15396 1 73 160 PRO . 15396 1 74 161 GLY . 15396 1 75 162 ASN . 15396 1 76 163 VAL . 15396 1 77 164 LEU . 15396 1 78 165 ALA . 15396 1 79 166 HIS . 15396 1 80 167 ALA . 15396 1 81 168 TYR . 15396 1 82 169 ALA . 15396 1 83 170 PRO . 15396 1 84 171 GLY . 15396 1 85 172 PRO . 15396 1 86 173 GLY . 15396 1 87 174 ILE . 15396 1 88 175 ASN . 15396 1 89 176 GLY . 15396 1 90 177 ASP . 15396 1 91 178 ALA . 15396 1 92 179 HIS . 15396 1 93 180 PHE . 15396 1 94 181 ASP . 15396 1 95 182 ASP . 15396 1 96 183 ASP . 15396 1 97 184 GLU . 15396 1 98 185 GLN . 15396 1 99 186 TRP . 15396 1 100 187 THR . 15396 1 101 188 LYS . 15396 1 102 189 ASP . 15396 1 103 190 THR . 15396 1 104 191 THR . 15396 1 105 192 GLY . 15396 1 106 193 THR . 15396 1 107 194 ASN . 15396 1 108 195 LEU . 15396 1 109 196 PHE . 15396 1 110 197 LEU . 15396 1 111 198 VAL . 15396 1 112 199 ALA . 15396 1 113 200 ALA . 15396 1 114 201 HIS . 15396 1 115 202 GLU . 15396 1 116 203 ILE . 15396 1 117 204 GLY . 15396 1 118 205 HIS . 15396 1 119 206 SER . 15396 1 120 207 LEU . 15396 1 121 208 GLY . 15396 1 122 209 LEU . 15396 1 123 210 PHE . 15396 1 124 211 HIS . 15396 1 125 212 SER . 15396 1 126 213 ALA . 15396 1 127 214 ASN . 15396 1 128 215 THR . 15396 1 129 216 GLU . 15396 1 130 217 ALA . 15396 1 131 218 LEU . 15396 1 132 219 MET . 15396 1 133 220 TYR . 15396 1 134 221 PRO . 15396 1 135 222 LEU . 15396 1 136 223 TYR . 15396 1 137 224 HIS . 15396 1 138 225 SER . 15396 1 139 226 LEU . 15396 1 140 227 THR . 15396 1 141 228 ASP . 15396 1 142 229 LEU . 15396 1 143 230 THR . 15396 1 144 231 ARG . 15396 1 145 232 PHE . 15396 1 146 233 ARG . 15396 1 147 234 LEU . 15396 1 148 235 SER . 15396 1 149 236 GLN . 15396 1 150 237 ASP . 15396 1 151 238 ASP . 15396 1 152 239 ILE . 15396 1 153 240 ASN . 15396 1 154 241 GLY . 15396 1 155 242 ILE . 15396 1 156 243 GLN . 15396 1 157 244 SER . 15396 1 158 245 LEU . 15396 1 159 246 TYR . 15396 1 160 247 GLY . 15396 1 161 248 PRO . 15396 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 15396 1 . ILE 2 2 15396 1 . PRO 3 3 15396 1 . LYS 4 4 15396 1 . TRP 5 5 15396 1 . ARG 6 6 15396 1 . LYS 7 7 15396 1 . THR 8 8 15396 1 . HIS 9 9 15396 1 . LEU 10 10 15396 1 . THR 11 11 15396 1 . TYR 12 12 15396 1 . ARG 13 13 15396 1 . ILE 14 14 15396 1 . VAL 15 15 15396 1 . ASN 16 16 15396 1 . TYR 17 17 15396 1 . THR 18 18 15396 1 . PRO 19 19 15396 1 . ASP 20 20 15396 1 . LEU 21 21 15396 1 . PRO 22 22 15396 1 . LYS 23 23 15396 1 . ASP 24 24 15396 1 . ALA 25 25 15396 1 . VAL 26 26 15396 1 . ASP 27 27 15396 1 . SER 28 28 15396 1 . ALA 29 29 15396 1 . VAL 30 30 15396 1 . GLU 31 31 15396 1 . LYS 32 32 15396 1 . ALA 33 33 15396 1 . LEU 34 34 15396 1 . LYS 35 35 15396 1 . VAL 36 36 15396 1 . TRP 37 37 15396 1 . GLU 38 38 15396 1 . GLU 39 39 15396 1 . VAL 40 40 15396 1 . THR 41 41 15396 1 . PRO 42 42 15396 1 . LEU 43 43 15396 1 . THR 44 44 15396 1 . PHE 45 45 15396 1 . SER 46 46 15396 1 . ARG 47 47 15396 1 . LEU 48 48 15396 1 . TYR 49 49 15396 1 . GLU 50 50 15396 1 . GLY 51 51 15396 1 . GLU 52 52 15396 1 . ALA 53 53 15396 1 . ASP 54 54 15396 1 . ILE 55 55 15396 1 . MET 56 56 15396 1 . ILE 57 57 15396 1 . SER 58 58 15396 1 . PHE 59 59 15396 1 . ALA 60 60 15396 1 . VAL 61 61 15396 1 . ARG 62 62 15396 1 . GLU 63 63 15396 1 . HIS 64 64 15396 1 . GLY 65 65 15396 1 . ASP 66 66 15396 1 . ASP 67 67 15396 1 . TYR 68 68 15396 1 . PRO 69 69 15396 1 . PHE 70 70 15396 1 . ASP 71 71 15396 1 . GLY 72 72 15396 1 . PRO 73 73 15396 1 . GLY 74 74 15396 1 . ASN 75 75 15396 1 . VAL 76 76 15396 1 . LEU 77 77 15396 1 . ALA 78 78 15396 1 . HIS 79 79 15396 1 . ALA 80 80 15396 1 . TYR 81 81 15396 1 . ALA 82 82 15396 1 . PRO 83 83 15396 1 . GLY 84 84 15396 1 . PRO 85 85 15396 1 . GLY 86 86 15396 1 . ILE 87 87 15396 1 . ASN 88 88 15396 1 . GLY 89 89 15396 1 . ASP 90 90 15396 1 . ALA 91 91 15396 1 . HIS 92 92 15396 1 . PHE 93 93 15396 1 . ASP 94 94 15396 1 . ASP 95 95 15396 1 . ASP 96 96 15396 1 . GLU 97 97 15396 1 . GLN 98 98 15396 1 . TRP 99 99 15396 1 . THR 100 100 15396 1 . LYS 101 101 15396 1 . ASP 102 102 15396 1 . THR 103 103 15396 1 . THR 104 104 15396 1 . GLY 105 105 15396 1 . THR 106 106 15396 1 . ASN 107 107 15396 1 . LEU 108 108 15396 1 . PHE 109 109 15396 1 . LEU 110 110 15396 1 . VAL 111 111 15396 1 . ALA 112 112 15396 1 . ALA 113 113 15396 1 . HIS 114 114 15396 1 . GLU 115 115 15396 1 . ILE 116 116 15396 1 . GLY 117 117 15396 1 . HIS 118 118 15396 1 . SER 119 119 15396 1 . LEU 120 120 15396 1 . GLY 121 121 15396 1 . LEU 122 122 15396 1 . PHE 123 123 15396 1 . HIS 124 124 15396 1 . SER 125 125 15396 1 . ALA 126 126 15396 1 . ASN 127 127 15396 1 . THR 128 128 15396 1 . GLU 129 129 15396 1 . ALA 130 130 15396 1 . LEU 131 131 15396 1 . MET 132 132 15396 1 . TYR 133 133 15396 1 . PRO 134 134 15396 1 . LEU 135 135 15396 1 . TYR 136 136 15396 1 . HIS 137 137 15396 1 . SER 138 138 15396 1 . LEU 139 139 15396 1 . THR 140 140 15396 1 . ASP 141 141 15396 1 . LEU 142 142 15396 1 . THR 143 143 15396 1 . ARG 144 144 15396 1 . PHE 145 145 15396 1 . ARG 146 146 15396 1 . LEU 147 147 15396 1 . SER 148 148 15396 1 . GLN 149 149 15396 1 . ASP 150 150 15396 1 . ASP 151 151 15396 1 . ILE 152 152 15396 1 . ASN 153 153 15396 1 . GLY 154 154 15396 1 . ILE 155 155 15396 1 . GLN 156 156 15396 1 . SER 157 157 15396 1 . LEU 158 158 15396 1 . TYR 159 159 15396 1 . GLY 160 160 15396 1 . PRO 161 161 15396 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15396 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 15396 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15396 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 15396 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15396 _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 $MMP3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 15396 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 15396 _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 $MMP3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET21A . . . 15396 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 15396 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 22 03:38:33 2007 ; _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=1/Zn/q+2 INCHI InChi 1 15396 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 15396 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15396 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15396 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(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15396 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 . N . 2 . . . . no no . . . . . . . . . . . . . . . 15396 ZN stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 15396 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 18:50:00 2007 ; _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=1/Ca/q+2 INCHI InChi 1 15396 CA [Ca++] SMILES_CANONICAL CACTVS 2.87 15396 CA [Ca+2] SMILES OpenEye/OEToolkits 1.4.2 15396 CA [Ca+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15396 CA 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 'calcium(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15396 CA 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 CA . CA . . CA . N . 2 . . . . no no . . . . . . . . . . . . . . . 15396 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15396 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 MMP3 '[U-98% 15N]' . . 1 $MMP3 . . 1 . . mM . . . . 15396 1 2 H2O . . . . . . . 90 . . % . . . . 15396 1 3 D2O . . . . . . . 10 . . % . . . . 15396 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 15396 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 300 . mM 15396 1 pH 8 . pH 15396 1 pressure 1 . atm 15396 1 temperature 298 . K 15396 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15396 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15396 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 15396 1 stop_ save_ save_AUTODOCK _Software.Sf_category software _Software.Sf_framecode AUTODOCK _Software.Entry_ID 15396 _Software.ID 2 _Software.Type . _Software.Name AUTODOCK _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Morris, Goodsell, Huey, Lindstorm, Hart, Kurowski, Halliday, Belew, Olson' . . 15396 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 15396 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15396 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15396 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 15396 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 15396 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 15396 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 900 . . . 15396 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 15396 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 15396 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 15396 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 15396 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 dioxane 'methyl carbon' . . . . ppm 69.3 external direct 1.0 . . . . . 15396 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 15396 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 15396 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 15396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15396 1 2 '3D 1H-15N NOESY' . . . 15396 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 $SPARKY . . 15396 1 2 $X-PLOR_NIH . . 15396 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 . 1 . 1 2 2 ILE H H 1 8.49 . . . . . . . . 89 I HN . 15396 1 2 . 1 . 1 2 2 ILE N N 15 115.85 . . . . . . . . 89 I N . 15396 1 3 . 1 . 1 4 4 LYS H H 1 7.01 . . . . . . . . 91 K HN . 15396 1 4 . 1 . 1 4 4 LYS N N 15 111.92 . . . . . . . . 91 K N . 15396 1 5 . 1 . 1 5 5 TRP H H 1 8.09 . . . . . . . . 92 W HN . 15396 1 6 . 1 . 1 5 5 TRP N N 15 124.80 . . . . . . . . 92 W N . 15396 1 7 . 1 . 1 6 6 ARG H H 1 7.96 . . . . . . . . 93 R HN . 15396 1 8 . 1 . 1 6 6 ARG N N 15 119.51 . . . . . . . . 93 R N . 15396 1 9 . 1 . 1 7 7 LYS H H 1 7.43 . . . . . . . . 94 K HN . 15396 1 10 . 1 . 1 7 7 LYS N N 15 116.88 . . . . . . . . 94 K N . 15396 1 11 . 1 . 1 8 8 THR H H 1 7.96 . . . . . . . . 95 T HN . 15396 1 12 . 1 . 1 8 8 THR N N 15 105.59 . . . . . . . . 95 T N . 15396 1 13 . 1 . 1 9 9 HIS H H 1 6.99 . . . . . . . . 96 H HN . 15396 1 14 . 1 . 1 9 9 HIS N N 15 120.20 . . . . . . . . 96 H N . 15396 1 15 . 1 . 1 10 10 LEU H H 1 8.12 . . . . . . . . 97 L HN . 15396 1 16 . 1 . 1 10 10 LEU N N 15 127.83 . . . . . . . . 97 L N . 15396 1 17 . 1 . 1 11 11 THR H H 1 9.21 . . . . . . . . 98 T HN . 15396 1 18 . 1 . 1 11 11 THR N N 15 110.68 . . . . . . . . 98 T N . 15396 1 19 . 1 . 1 12 12 TYR H H 1 8.55 . . . . . . . . 99 Y HN . 15396 1 20 . 1 . 1 12 12 TYR N N 15 117.49 . . . . . . . . 99 Y N . 15396 1 21 . 1 . 1 13 13 ARG H H 1 8.16 . . . . . . . . 100 R HN . 15396 1 22 . 1 . 1 13 13 ARG N N 15 119.42 . . . . . . . . 100 R N . 15396 1 23 . 1 . 1 14 14 ILE H H 1 8.32 . . . . . . . . 101 I HN . 15396 1 24 . 1 . 1 14 14 ILE N N 15 128.17 . . . . . . . . 101 I N . 15396 1 25 . 1 . 1 15 15 VAL H H 1 9.48 . . . . . . . . 102 V HN . 15396 1 26 . 1 . 1 15 15 VAL N N 15 129.72 . . . . . . . . 102 V N . 15396 1 27 . 1 . 1 16 16 ASN H H 1 7.58 . . . . . . . . 103 N HN . 15396 1 28 . 1 . 1 16 16 ASN N N 15 116.08 . . . . . . . . 103 N N . 15396 1 29 . 1 . 1 17 17 TYR H H 1 7.93 . . . . . . . . 104 Y HN . 15396 1 30 . 1 . 1 17 17 TYR N N 15 111.36 . . . . . . . . 104 Y N . 15396 1 31 . 1 . 1 18 18 THR H H 1 8.47 . . . . . . . . 105 T HN . 15396 1 32 . 1 . 1 18 18 THR N N 15 109.23 . . . . . . . . 105 T N . 15396 1 33 . 1 . 1 20 20 ASP H H 1 8.75 . . . . . . . . 107 D HN . 15396 1 34 . 1 . 1 20 20 ASP N N 15 121.64 . . . . . . . . 107 D N . 15396 1 35 . 1 . 1 21 21 LEU H H 1 6.88 . . . . . . . . 108 L HN . 15396 1 36 . 1 . 1 21 21 LEU N N 15 116.17 . . . . . . . . 108 L N . 15396 1 37 . 1 . 1 23 23 LYS H H 1 8.56 . . . . . . . . 110 K HN . 15396 1 38 . 1 . 1 23 23 LYS N N 15 123.63 . . . . . . . . 110 K N . 15396 1 39 . 1 . 1 24 24 ASP H H 1 8.44 . . . . . . . . 111 D HN . 15396 1 40 . 1 . 1 24 24 ASP N N 15 113.75 . . . . . . . . 111 D N . 15396 1 41 . 1 . 1 25 25 ALA H H 1 7.21 . . . . . . . . 112 A HN . 15396 1 42 . 1 . 1 25 25 ALA N N 15 122.31 . . . . . . . . 112 A N . 15396 1 43 . 1 . 1 26 26 VAL H H 1 7.46 . . . . . . . . 113 V HN . 15396 1 44 . 1 . 1 26 26 VAL N N 15 121.82 . . . . . . . . 113 V N . 15396 1 45 . 1 . 1 27 27 ASP H H 1 8.46 . . . . . . . . 114 D HN . 15396 1 46 . 1 . 1 27 27 ASP N N 15 119.39 . . . . . . . . 114 D N . 15396 1 47 . 1 . 1 28 28 SER H H 1 7.97 . . . . . . . . 115 S HN . 15396 1 48 . 1 . 1 28 28 SER N N 15 112.58 . . . . . . . . 115 S N . 15396 1 49 . 1 . 1 29 29 ALA H H 1 7.61 . . . . . . . . 116 A HN . 15396 1 50 . 1 . 1 29 29 ALA N N 15 124.02 . . . . . . . . 116 A N . 15396 1 51 . 1 . 1 30 30 VAL H H 1 7.93 . . . . . . . . 117 V HN . 15396 1 52 . 1 . 1 30 30 VAL N N 15 115.96 . . . . . . . . 117 V N . 15396 1 53 . 1 . 1 31 31 GLU H H 1 8.28 . . . . . . . . 118 E HN . 15396 1 54 . 1 . 1 31 31 GLU N N 15 118.05 . . . . . . . . 118 E N . 15396 1 55 . 1 . 1 32 32 LYS H H 1 8.22 . . . . . . . . 119 K HN . 15396 1 56 . 1 . 1 32 32 LYS N N 15 118.94 . . . . . . . . 119 K N . 15396 1 57 . 1 . 1 33 33 ALA H H 1 7.97 . . . . . . . . 120 A HN . 15396 1 58 . 1 . 1 33 33 ALA N N 15 123.08 . . . . . . . . 120 A N . 15396 1 59 . 1 . 1 34 34 LEU H H 1 7.57 . . . . . . . . 121 L HN . 15396 1 60 . 1 . 1 34 34 LEU N N 15 115.23 . . . . . . . . 121 L N . 15396 1 61 . 1 . 1 35 35 LYS H H 1 7.73 . . . . . . . . 122 K HN . 15396 1 62 . 1 . 1 35 35 LYS N N 15 118.78 . . . . . . . . 122 K N . 15396 1 63 . 1 . 1 36 36 VAL H H 1 7.34 . . . . . . . . 123 V HN . 15396 1 64 . 1 . 1 36 36 VAL N N 15 115.29 . . . . . . . . 123 V N . 15396 1 65 . 1 . 1 37 37 TRP H H 1 6.53 . . . . . . . . 124 W HN . 15396 1 66 . 1 . 1 37 37 TRP N N 15 117.00 . . . . . . . . 124 W N . 15396 1 67 . 1 . 1 38 38 GLU H H 1 8.69 . . . . . . . . 125 E HN . 15396 1 68 . 1 . 1 38 38 GLU N N 15 122.09 . . . . . . . . 125 E N . 15396 1 69 . 1 . 1 39 39 GLU H H 1 7.63 . . . . . . . . 126 E HN . 15396 1 70 . 1 . 1 39 39 GLU N N 15 112.77 . . . . . . . . 126 E N . 15396 1 71 . 1 . 1 40 40 VAL H H 1 6.97 . . . . . . . . 127 V HN . 15396 1 72 . 1 . 1 40 40 VAL N N 15 106.14 . . . . . . . . 127 V N . 15396 1 73 . 1 . 1 41 41 THR H H 1 7.25 . . . . . . . . 128 T HN . 15396 1 74 . 1 . 1 41 41 THR N N 15 108.91 . . . . . . . . 128 T N . 15396 1 75 . 1 . 1 43 43 LEU H H 1 7.19 . . . . . . . . 130 L HN . 15396 1 76 . 1 . 1 43 43 LEU N N 15 118.32 . . . . . . . . 130 L N . 15396 1 77 . 1 . 1 44 44 THR H H 1 7.98 . . . . . . . . 131 T HN . 15396 1 78 . 1 . 1 44 44 THR N N 15 110.45 . . . . . . . . 131 T N . 15396 1 79 . 1 . 1 45 45 PHE H H 1 8.11 . . . . . . . . 132 F HN . 15396 1 80 . 1 . 1 45 45 PHE N N 15 117.17 . . . . . . . . 132 F N . 15396 1 81 . 1 . 1 46 46 SER H H 1 8.60 . . . . . . . . 133 S HN . 15396 1 82 . 1 . 1 46 46 SER N N 15 116.46 . . . . . . . . 133 S N . 15396 1 83 . 1 . 1 47 47 ARG H H 1 8.51 . . . . . . . . 134 R HN . 15396 1 84 . 1 . 1 47 47 ARG N N 15 125.15 . . . . . . . . 134 R N . 15396 1 85 . 1 . 1 48 48 LEU H H 1 8.21 . . . . . . . . 135 L HN . 15396 1 86 . 1 . 1 48 48 LEU N N 15 126.05 . . . . . . . . 135 L N . 15396 1 87 . 1 . 1 49 49 TYR H H 1 9.17 . . . . . . . . 136 Y HN . 15396 1 88 . 1 . 1 49 49 TYR N N 15 118.87 . . . . . . . . 136 Y N . 15396 1 89 . 1 . 1 50 50 GLU H H 1 7.41 . . . . . . . . 137 E HN . 15396 1 90 . 1 . 1 50 50 GLU N N 15 116.52 . . . . . . . . 137 E N . 15396 1 91 . 1 . 1 51 51 GLY H H 1 8.46 . . . . . . . . 138 G HN . 15396 1 92 . 1 . 1 51 51 GLY N N 15 108.37 . . . . . . . . 138 G N . 15396 1 93 . 1 . 1 52 52 GLU H H 1 8.13 . . . . . . . . 139 E HN . 15396 1 94 . 1 . 1 52 52 GLU N N 15 118.96 . . . . . . . . 139 E N . 15396 1 95 . 1 . 1 53 53 ALA H H 1 7.98 . . . . . . . . 140 A HN . 15396 1 96 . 1 . 1 53 53 ALA N N 15 131.38 . . . . . . . . 140 A N . 15396 1 97 . 1 . 1 54 54 ASP H H 1 8.26 . . . . . . . . 141 D HN . 15396 1 98 . 1 . 1 54 54 ASP N N 15 121.90 . . . . . . . . 141 D N . 15396 1 99 . 1 . 1 55 55 ILE H H 1 8.45 . . . . . . . . 142 I HN . 15396 1 100 . 1 . 1 55 55 ILE N N 15 123.39 . . . . . . . . 142 I N . 15396 1 101 . 1 . 1 56 56 MET H H 1 7.13 . . . . . . . . 143 M HN . 15396 1 102 . 1 . 1 56 56 MET N N 15 126.40 . . . . . . . . 143 M N . 15396 1 103 . 1 . 1 57 57 ILE H H 1 9.15 . . . . . . . . 144 I HN . 15396 1 104 . 1 . 1 57 57 ILE N N 15 128.35 . . . . . . . . 144 I N . 15396 1 105 . 1 . 1 58 58 SER H H 1 8.49 . . . . . . . . 145 S HN . 15396 1 106 . 1 . 1 58 58 SER N N 15 118.25 . . . . . . . . 145 S N . 15396 1 107 . 1 . 1 59 59 PHE H H 1 9.57 . . . . . . . . 146 F HN . 15396 1 108 . 1 . 1 59 59 PHE N N 15 119.91 . . . . . . . . 146 F N . 15396 1 109 . 1 . 1 60 60 ALA H H 1 9.21 . . . . . . . . 147 A HN . 15396 1 110 . 1 . 1 60 60 ALA N N 15 125.00 . . . . . . . . 147 A N . 15396 1 111 . 1 . 1 61 61 VAL H H 1 8.15 . . . . . . . . 148 V HN . 15396 1 112 . 1 . 1 61 61 VAL N N 15 111.65 . . . . . . . . 148 V N . 15396 1 113 . 1 . 1 62 62 ARG H H 1 9.53 . . . . . . . . 149 R HN . 15396 1 114 . 1 . 1 62 62 ARG N N 15 117.49 . . . . . . . . 149 R N . 15396 1 115 . 1 . 1 63 63 GLU H H 1 7.47 . . . . . . . . 150 E HN . 15396 1 116 . 1 . 1 63 63 GLU N N 15 124.38 . . . . . . . . 150 E N . 15396 1 117 . 1 . 1 64 64 HIS H H 1 9.29 . . . . . . . . 151 H HN . 15396 1 118 . 1 . 1 64 64 HIS N N 15 123.75 . . . . . . . . 151 H N . 15396 1 119 . 1 . 1 65 65 GLY H H 1 8.06 . . . . . . . . 152 G HN . 15396 1 120 . 1 . 1 65 65 GLY N N 15 108.79 . . . . . . . . 152 G N . 15396 1 121 . 1 . 1 66 66 ASP H H 1 6.81 . . . . . . . . 153 D HN . 15396 1 122 . 1 . 1 66 66 ASP N N 15 115.56 . . . . . . . . 153 D N . 15396 1 123 . 1 . 1 67 67 ASP H H 1 7.78 . . . . . . . . 154 D HN . 15396 1 124 . 1 . 1 67 67 ASP N N 15 115.56 . . . . . . . . 154 D N . 15396 1 125 . 1 . 1 68 68 TYR H H 1 6.98 . . . . . . . . 155 Y HN . 15396 1 126 . 1 . 1 68 68 TYR N N 15 117.78 . . . . . . . . 155 Y N . 15396 1 127 . 1 . 1 70 70 PHE H H 1 8.48 . . . . . . . . 157 F HN . 15396 1 128 . 1 . 1 70 70 PHE N N 15 122.58 . . . . . . . . 157 F N . 15396 1 129 . 1 . 1 71 71 ASP H H 1 7.89 . . . . . . . . 158 D HN . 15396 1 130 . 1 . 1 71 71 ASP N N 15 115.70 . . . . . . . . 158 D N . 15396 1 131 . 1 . 1 72 72 GLY H H 1 8.79 . . . . . . . . 159 G HN . 15396 1 132 . 1 . 1 72 72 GLY N N 15 110.26 . . . . . . . . 159 G N . 15396 1 133 . 1 . 1 74 74 GLY H H 1 11.33 . . . . . . . . 161 G HN . 15396 1 134 . 1 . 1 74 74 GLY N N 15 119.67 . . . . . . . . 161 G N . 15396 1 135 . 1 . 1 75 75 ASN H H 1 8.76 . . . . . . . . 162 N HN . 15396 1 136 . 1 . 1 75 75 ASN N N 15 117.32 . . . . . . . . 162 N N . 15396 1 137 . 1 . 1 76 76 VAL H H 1 10.15 . . . . . . . . 163 V HN . 15396 1 138 . 1 . 1 76 76 VAL N N 15 128.54 . . . . . . . . 163 V N . 15396 1 139 . 1 . 1 77 77 LEU H H 1 8.62 . . . . . . . . 164 L HN . 15396 1 140 . 1 . 1 77 77 LEU N N 15 123.41 . . . . . . . . 164 L N . 15396 1 141 . 1 . 1 78 78 ALA H H 1 7.50 . . . . . . . . 165 A HN . 15396 1 142 . 1 . 1 78 78 ALA N N 15 114.35 . . . . . . . . 165 A N . 15396 1 143 . 1 . 1 79 79 HIS H H 1 9.35 . . . . . . . . 166 H HN . 15396 1 144 . 1 . 1 79 79 HIS N N 15 116.67 . . . . . . . . 166 H N . 15396 1 145 . 1 . 1 80 80 ALA H H 1 8.00 . . . . . . . . 167 A HN . 15396 1 146 . 1 . 1 80 80 ALA N N 15 121.68 . . . . . . . . 167 A N . 15396 1 147 . 1 . 1 81 81 TYR H H 1 8.02 . . . . . . . . 168 Y HN . 15396 1 148 . 1 . 1 81 81 TYR N N 15 123.83 . . . . . . . . 168 Y N . 15396 1 149 . 1 . 1 82 82 ALA H H 1 7.45 . . . . . . . . 169 A HN . 15396 1 150 . 1 . 1 82 82 ALA N N 15 119.58 . . . . . . . . 169 A N . 15396 1 151 . 1 . 1 84 84 GLY H H 1 6.27 . . . . . . . . 171 G HN . 15396 1 152 . 1 . 1 84 84 GLY N N 15 110.43 . . . . . . . . 171 G N . 15396 1 153 . 1 . 1 86 86 GLY H H 1 8.69 . . . . . . . . 173 G HN . 15396 1 154 . 1 . 1 86 86 GLY N N 15 109.51 . . . . . . . . 173 G N . 15396 1 155 . 1 . 1 87 87 ILE H H 1 8.90 . . . . . . . . 174 I HN . 15396 1 156 . 1 . 1 87 87 ILE N N 15 131.86 . . . . . . . . 174 I N . 15396 1 157 . 1 . 1 88 88 ASN H H 1 7.11 . . . . . . . . 175 N HN . 15396 1 158 . 1 . 1 88 88 ASN N N 15 118.08 . . . . . . . . 175 N N . 15396 1 159 . 1 . 1 89 89 GLY H H 1 8.04 . . . . . . . . 176 G HN . 15396 1 160 . 1 . 1 89 89 GLY N N 15 120.34 . . . . . . . . 176 G N . 15396 1 161 . 1 . 1 90 90 ASP H H 1 7.77 . . . . . . . . 177 D HN . 15396 1 162 . 1 . 1 90 90 ASP N N 15 123.88 . . . . . . . . 177 D N . 15396 1 163 . 1 . 1 91 91 ALA H H 1 8.18 . . . . . . . . 178 A HN . 15396 1 164 . 1 . 1 91 91 ALA N N 15 122.46 . . . . . . . . 178 A N . 15396 1 165 . 1 . 1 92 92 HIS H H 1 9.13 . . . . . . . . 179 H HN . 15396 1 166 . 1 . 1 92 92 HIS N N 15 120.67 . . . . . . . . 179 H N . 15396 1 167 . 1 . 1 93 93 PHE H H 1 8.77 . . . . . . . . 180 F HN . 15396 1 168 . 1 . 1 93 93 PHE N N 15 123.29 . . . . . . . . 180 F N . 15396 1 169 . 1 . 1 94 94 ASP H H 1 8.13 . . . . . . . . 181 D HN . 15396 1 170 . 1 . 1 94 94 ASP N N 15 121.81 . . . . . . . . 181 D N . 15396 1 171 . 1 . 1 95 95 ASP H H 1 9.79 . . . . . . . . 182 D HN . 15396 1 172 . 1 . 1 95 95 ASP N N 15 128.11 . . . . . . . . 182 D N . 15396 1 173 . 1 . 1 96 96 ASP H H 1 9.15 . . . . . . . . 183 D HN . 15396 1 174 . 1 . 1 96 96 ASP N N 15 123.41 . . . . . . . . 183 D N . 15396 1 175 . 1 . 1 97 97 GLU H H 1 7.14 . . . . . . . . 184 E HN . 15396 1 176 . 1 . 1 97 97 GLU N N 15 115.81 . . . . . . . . 184 E N . 15396 1 177 . 1 . 1 98 98 GLN H H 1 8.40 . . . . . . . . 185 Q HN . 15396 1 178 . 1 . 1 98 98 GLN N N 15 126.07 . . . . . . . . 185 Q N . 15396 1 179 . 1 . 1 99 99 TRP H H 1 9.45 . . . . . . . . 186 W HN . 15396 1 180 . 1 . 1 99 99 TRP N N 15 130.70 . . . . . . . . 186 W N . 15396 1 181 . 1 . 1 100 100 THR H H 1 8.76 . . . . . . . . 187 T HN . 15396 1 182 . 1 . 1 100 100 THR N N 15 111.08 . . . . . . . . 187 T N . 15396 1 183 . 1 . 1 101 101 LYS H H 1 9.02 . . . . . . . . 188 K HN . 15396 1 184 . 1 . 1 101 101 LYS N N 15 119.74 . . . . . . . . 188 K N . 15396 1 185 . 1 . 1 102 102 ASP H H 1 7.42 . . . . . . . . 189 D HN . 15396 1 186 . 1 . 1 102 102 ASP N N 15 120.55 . . . . . . . . 189 D N . 15396 1 187 . 1 . 1 103 103 THR H H 1 7.71 . . . . . . . . 190 T HN . 15396 1 188 . 1 . 1 103 103 THR N N 15 127.23 . . . . . . . . 190 T N . 15396 1 189 . 1 . 1 104 104 THR H H 1 8.14 . . . . . . . . 191 T HN . 15396 1 190 . 1 . 1 104 104 THR N N 15 114.74 . . . . . . . . 191 T N . 15396 1 191 . 1 . 1 105 105 GLY H H 1 7.31 . . . . . . . . 192 G HN . 15396 1 192 . 1 . 1 105 105 GLY N N 15 111.65 . . . . . . . . 192 G N . 15396 1 193 . 1 . 1 106 106 THR H H 1 8.56 . . . . . . . . 193 T HN . 15396 1 194 . 1 . 1 106 106 THR N N 15 123.91 . . . . . . . . 193 T N . 15396 1 195 . 1 . 1 107 107 ASN H H 1 8.14 . . . . . . . . 194 N HN . 15396 1 196 . 1 . 1 107 107 ASN N N 15 127.01 . . . . . . . . 194 N N . 15396 1 197 . 1 . 1 108 108 LEU H H 1 7.95 . . . . . . . . 195 L HN . 15396 1 198 . 1 . 1 108 108 LEU N N 15 127.43 . . . . . . . . 195 L N . 15396 1 199 . 1 . 1 109 109 PHE H H 1 8.47 . . . . . . . . 196 F HN . 15396 1 200 . 1 . 1 109 109 PHE N N 15 120.11 . . . . . . . . 196 F N . 15396 1 201 . 1 . 1 110 110 LEU H H 1 8.67 . . . . . . . . 197 L HN . 15396 1 202 . 1 . 1 110 110 LEU N N 15 120.25 . . . . . . . . 197 L N . 15396 1 203 . 1 . 1 111 111 VAL H H 1 7.12 . . . . . . . . 198 V HN . 15396 1 204 . 1 . 1 111 111 VAL N N 15 111.37 . . . . . . . . 198 V N . 15396 1 205 . 1 . 1 112 112 ALA H H 1 9.66 . . . . . . . . 199 A HN . 15396 1 206 . 1 . 1 112 112 ALA N N 15 122.91 . . . . . . . . 199 A N . 15396 1 207 . 1 . 1 113 113 ALA H H 1 8.84 . . . . . . . . 200 A HN . 15396 1 208 . 1 . 1 113 113 ALA N N 15 119.61 . . . . . . . . 200 A N . 15396 1 209 . 1 . 1 114 114 HIS H H 1 7.79 . . . . . . . . 201 H HN . 15396 1 210 . 1 . 1 114 114 HIS N N 15 119.36 . . . . . . . . 201 H N . 15396 1 211 . 1 . 1 115 115 GLU H H 1 9.14 . . . . . . . . 202 E HN . 15396 1 212 . 1 . 1 115 115 GLU N N 15 116.77 . . . . . . . . 202 E N . 15396 1 213 . 1 . 1 116 116 ILE H H 1 8.91 . . . . . . . . 203 I HN . 15396 1 214 . 1 . 1 116 116 ILE N N 15 117.75 . . . . . . . . 203 I N . 15396 1 215 . 1 . 1 117 117 GLY H H 1 7.47 . . . . . . . . 204 G HN . 15396 1 216 . 1 . 1 117 117 GLY N N 15 107.97 . . . . . . . . 204 G N . 15396 1 217 . 1 . 1 118 118 HIS H H 1 7.06 . . . . . . . . 205 H HN . 15396 1 218 . 1 . 1 118 118 HIS N N 15 119.70 . . . . . . . . 205 H N . 15396 1 219 . 1 . 1 119 119 SER H H 1 8.17 . . . . . . . . 206 S HN . 15396 1 220 . 1 . 1 119 119 SER N N 15 119.05 . . . . . . . . 206 S N . 15396 1 221 . 1 . 1 120 120 LEU H H 1 7.79 . . . . . . . . 207 L HN . 15396 1 222 . 1 . 1 120 120 LEU N N 15 115.10 . . . . . . . . 207 L N . 15396 1 223 . 1 . 1 121 121 GLY H H 1 8.35 . . . . . . . . 208 G HN . 15396 1 224 . 1 . 1 121 121 GLY N N 15 109.43 . . . . . . . . 208 G N . 15396 1 225 . 1 . 1 122 122 LEU H H 1 8.79 . . . . . . . . 209 L HN . 15396 1 226 . 1 . 1 122 122 LEU N N 15 122.23 . . . . . . . . 209 L N . 15396 1 227 . 1 . 1 123 123 PHE H H 1 8.44 . . . . . . . . 210 F HN . 15396 1 228 . 1 . 1 123 123 PHE N N 15 124.87 . . . . . . . . 210 F N . 15396 1 229 . 1 . 1 124 124 HIS H H 1 5.24 . . . . . . . . 211 H HN . 15396 1 230 . 1 . 1 124 124 HIS N N 15 106.93 . . . . . . . . 211 H N . 15396 1 231 . 1 . 1 125 125 SER H H 1 6.75 . . . . . . . . 212 S HN . 15396 1 232 . 1 . 1 125 125 SER N N 15 110.94 . . . . . . . . 212 S N . 15396 1 233 . 1 . 1 126 126 ALA H H 1 8.68 . . . . . . . . 213 A HN . 15396 1 234 . 1 . 1 126 126 ALA N N 15 126.77 . . . . . . . . 213 A N . 15396 1 235 . 1 . 1 127 127 ASN H H 1 8.78 . . . . . . . . 214 N HN . 15396 1 236 . 1 . 1 127 127 ASN N N 15 120.62 . . . . . . . . 214 N N . 15396 1 237 . 1 . 1 128 128 THR H H 1 8.04 . . . . . . . . 215 T HN . 15396 1 238 . 1 . 1 128 128 THR N N 15 117.24 . . . . . . . . 215 T N . 15396 1 239 . 1 . 1 129 129 GLU H H 1 8.60 . . . . . . . . 216 E HN . 15396 1 240 . 1 . 1 129 129 GLU N N 15 120.86 . . . . . . . . 216 E N . 15396 1 241 . 1 . 1 130 130 ALA H H 1 7.83 . . . . . . . . 217 A HN . 15396 1 242 . 1 . 1 130 130 ALA N N 15 123.02 . . . . . . . . 217 A N . 15396 1 243 . 1 . 1 131 131 LEU H H 1 11.51 . . . . . . . . 218 L HN . 15396 1 244 . 1 . 1 131 131 LEU N N 15 131.85 . . . . . . . . 218 L N . 15396 1 245 . 1 . 1 132 132 MET H H 1 8.18 . . . . . . . . 219 M HN . 15396 1 246 . 1 . 1 132 132 MET N N 15 114.54 . . . . . . . . 219 M N . 15396 1 247 . 1 . 1 133 133 TYR H H 1 8.07 . . . . . . . . 220 Y HN . 15396 1 248 . 1 . 1 133 133 TYR N N 15 128.41 . . . . . . . . 220 Y N . 15396 1 249 . 1 . 1 135 135 LEU H H 1 7.52 . . . . . . . . 222 L HN . 15396 1 250 . 1 . 1 135 135 LEU N N 15 120.19 . . . . . . . . 222 L N . 15396 1 251 . 1 . 1 136 136 TYR H H 1 9.02 . . . . . . . . 223 Y HN . 15396 1 252 . 1 . 1 136 136 TYR N N 15 127.85 . . . . . . . . 223 Y N . 15396 1 253 . 1 . 1 137 137 HIS H H 1 8.13 . . . . . . . . 224 H HN . 15396 1 254 . 1 . 1 137 137 HIS N N 15 127.46 . . . . . . . . 224 H N . 15396 1 255 . 1 . 1 138 138 SER H H 1 7.67 . . . . . . . . 225 S HN . 15396 1 256 . 1 . 1 138 138 SER N N 15 118.76 . . . . . . . . 225 S N . 15396 1 257 . 1 . 1 139 139 LEU H H 1 7.75 . . . . . . . . 226 L HN . 15396 1 258 . 1 . 1 139 139 LEU N N 15 121.72 . . . . . . . . 226 L N . 15396 1 259 . 1 . 1 140 140 THR H H 1 7.91 . . . . . . . . 227 T HN . 15396 1 260 . 1 . 1 140 140 THR N N 15 121.63 . . . . . . . . 227 T N . 15396 1 261 . 1 . 1 141 141 ASP H H 1 7.92 . . . . . . . . 228 D HN . 15396 1 262 . 1 . 1 141 141 ASP N N 15 123.70 . . . . . . . . 228 D N . 15396 1 263 . 1 . 1 142 142 LEU H H 1 8.85 . . . . . . . . 229 L HN . 15396 1 264 . 1 . 1 142 142 LEU N N 15 125.81 . . . . . . . . 229 L N . 15396 1 265 . 1 . 1 143 143 THR H H 1 8.34 . . . . . . . . 230 T HN . 15396 1 266 . 1 . 1 143 143 THR N N 15 111.37 . . . . . . . . 230 T N . 15396 1 267 . 1 . 1 144 144 ARG H H 1 7.39 . . . . . . . . 231 R HN . 15396 1 268 . 1 . 1 144 144 ARG N N 15 119.29 . . . . . . . . 231 R N . 15396 1 269 . 1 . 1 145 145 PHE H H 1 7.30 . . . . . . . . 232 F HN . 15396 1 270 . 1 . 1 145 145 PHE N N 15 120.80 . . . . . . . . 232 F N . 15396 1 271 . 1 . 1 146 146 ARG H H 1 7.08 . . . . . . . . 233 R HN . 15396 1 272 . 1 . 1 146 146 ARG N N 15 126.48 . . . . . . . . 233 R N . 15396 1 273 . 1 . 1 147 147 LEU H H 1 8.43 . . . . . . . . 234 L HN . 15396 1 274 . 1 . 1 147 147 LEU N N 15 122.47 . . . . . . . . 234 L N . 15396 1 275 . 1 . 1 148 148 SER H H 1 8.71 . . . . . . . . 235 S HN . 15396 1 276 . 1 . 1 148 148 SER N N 15 118.63 . . . . . . . . 235 S N . 15396 1 277 . 1 . 1 149 149 GLN H H 1 9.03 . . . . . . . . 236 Q HN . 15396 1 278 . 1 . 1 149 149 GLN N N 15 122.13 . . . . . . . . 236 Q N . 15396 1 279 . 1 . 1 150 150 ASP H H 1 8.10 . . . . . . . . 237 D HN . 15396 1 280 . 1 . 1 150 150 ASP N N 15 118.12 . . . . . . . . 237 D N . 15396 1 281 . 1 . 1 151 151 ASP H H 1 8.00 . . . . . . . . 238 D HN . 15396 1 282 . 1 . 1 151 151 ASP N N 15 117.93 . . . . . . . . 238 D N . 15396 1 283 . 1 . 1 152 152 ILE H H 1 8.03 . . . . . . . . 239 I HN . 15396 1 284 . 1 . 1 152 152 ILE N N 15 119.45 . . . . . . . . 239 I N . 15396 1 285 . 1 . 1 153 153 ASN H H 1 9.06 . . . . . . . . 240 N HN . 15396 1 286 . 1 . 1 153 153 ASN N N 15 118.31 . . . . . . . . 240 N N . 15396 1 287 . 1 . 1 154 154 GLY H H 1 8.18 . . . . . . . . 241 G HN . 15396 1 288 . 1 . 1 154 154 GLY N N 15 108.17 . . . . . . . . 241 G N . 15396 1 289 . 1 . 1 155 155 ILE H H 1 8.49 . . . . . . . . 242 I HN . 15396 1 290 . 1 . 1 155 155 ILE N N 15 123.58 . . . . . . . . 242 I N . 15396 1 291 . 1 . 1 156 156 GLN H H 1 8.18 . . . . . . . . 243 Q HN . 15396 1 292 . 1 . 1 156 156 GLN N N 15 120.83 . . . . . . . . 243 Q N . 15396 1 293 . 1 . 1 157 157 SER H H 1 7.97 . . . . . . . . 244 S HN . 15396 1 294 . 1 . 1 157 157 SER N N 15 117.21 . . . . . . . . 244 S N . 15396 1 295 . 1 . 1 158 158 LEU H H 1 6.69 . . . . . . . . 245 L HN . 15396 1 296 . 1 . 1 158 158 LEU N N 15 118.23 . . . . . . . . 245 L N . 15396 1 297 . 1 . 1 159 159 TYR H H 1 7.57 . . . . . . . . 246 Y HN . 15396 1 298 . 1 . 1 159 159 TYR N N 15 113.08 . . . . . . . . 246 Y N . 15396 1 299 . 1 . 1 160 160 GLY H H 1 8.25 . . . . . . . . 247 G HN . 15396 1 300 . 1 . 1 160 160 GLY N N 15 109.99 . . . . . . . . 247 G N . 15396 1 stop_ save_