data_25551 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide chemical shift assignments of the CN-bound yeast cytochrome c peroxidase covalently cross-linked to yeast iso-1 cytochrome c ; _BMRB_accession_number 25551 _BMRB_flat_file_name bmr25551.str _Entry_type original _Submission_date 2015-03-24 _Accession_date 2015-04-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volkov Alexander . . 2 'Van de Water' Karen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 229 "15N chemical shifts" 229 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 update BMRB 'update entry citation' 2015-05-08 original author 'original release' stop_ _Original_release_date 2015-05-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The low-affinity complex of cytochrome c and its peroxidase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25944250 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van de Water' Karen . . 2 Sterckx Yann G.J. . 3 Volkov Alexander N. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7073 _Page_last 7073 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Covalent, disulfide crosslink of V197C/C128A yeast cytochrome c peroxidase and A81C/C102T yeast iso-1 cytochrome c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $CcP entity_2 $Cc entity_3 $Cc1 HEM $entity_HEM HEC_1 $entity_HEC HEC_2 $entity_HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CcP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CcP _Molecular_mass 33543.504 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 294 _Mol_residue_sequence ; TTPLVHVASVEKGRSYEDFQ KVYNAIALKLREDDEYDNYI GYGPVLVRLAWHTSGTWDKH DNTGGSYGGTYRFKKEFNDP SNAGLQNGFKFLEPIHKEFP WISSGDLFSLGGVTAVQEMQ GPKIPWRAGRVDTPEDTTPD NGRLPDADKDADYVRTFFQR LNMNDREVVALMGAHALGKT HLKNSGYEGPWGAANNCFTN EFYLNLLNEDWKLEKNDANN EQWDSKSGYMMLPTDYSLIQ DPKYLSIVKEYANDQDKFFK DFSKAFEKLLENGITFPKDA PSPFIFKTLEEQGL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 THR 3 3 PRO 4 4 LEU 5 5 VAL 6 6 HIS 7 7 VAL 8 8 ALA 9 9 SER 10 10 VAL 11 11 GLU 12 12 LYS 13 13 GLY 14 14 ARG 15 15 SER 16 16 TYR 17 17 GLU 18 18 ASP 19 19 PHE 20 20 GLN 21 21 LYS 22 22 VAL 23 23 TYR 24 24 ASN 25 25 ALA 26 26 ILE 27 27 ALA 28 28 LEU 29 29 LYS 30 30 LEU 31 31 ARG 32 32 GLU 33 33 ASP 34 34 ASP 35 35 GLU 36 36 TYR 37 37 ASP 38 38 ASN 39 39 TYR 40 40 ILE 41 41 GLY 42 42 TYR 43 43 GLY 44 44 PRO 45 45 VAL 46 46 LEU 47 47 VAL 48 48 ARG 49 49 LEU 50 50 ALA 51 51 TRP 52 52 HIS 53 53 THR 54 54 SER 55 55 GLY 56 56 THR 57 57 TRP 58 58 ASP 59 59 LYS 60 60 HIS 61 61 ASP 62 62 ASN 63 63 THR 64 64 GLY 65 65 GLY 66 66 SER 67 67 TYR 68 68 GLY 69 69 GLY 70 70 THR 71 71 TYR 72 72 ARG 73 73 PHE 74 74 LYS 75 75 LYS 76 76 GLU 77 77 PHE 78 78 ASN 79 79 ASP 80 80 PRO 81 81 SER 82 82 ASN 83 83 ALA 84 84 GLY 85 85 LEU 86 86 GLN 87 87 ASN 88 88 GLY 89 89 PHE 90 90 LYS 91 91 PHE 92 92 LEU 93 93 GLU 94 94 PRO 95 95 ILE 96 96 HIS 97 97 LYS 98 98 GLU 99 99 PHE 100 100 PRO 101 101 TRP 102 102 ILE 103 103 SER 104 104 SER 105 105 GLY 106 106 ASP 107 107 LEU 108 108 PHE 109 109 SER 110 110 LEU 111 111 GLY 112 112 GLY 113 113 VAL 114 114 THR 115 115 ALA 116 116 VAL 117 117 GLN 118 118 GLU 119 119 MET 120 120 GLN 121 121 GLY 122 122 PRO 123 123 LYS 124 124 ILE 125 125 PRO 126 126 TRP 127 127 ARG 128 128 ALA 129 129 GLY 130 130 ARG 131 131 VAL 132 132 ASP 133 133 THR 134 134 PRO 135 135 GLU 136 136 ASP 137 137 THR 138 138 THR 139 139 PRO 140 140 ASP 141 141 ASN 142 142 GLY 143 143 ARG 144 144 LEU 145 145 PRO 146 146 ASP 147 147 ALA 148 148 ASP 149 149 LYS 150 150 ASP 151 151 ALA 152 152 ASP 153 153 TYR 154 154 VAL 155 155 ARG 156 156 THR 157 157 PHE 158 158 PHE 159 159 GLN 160 160 ARG 161 161 LEU 162 162 ASN 163 163 MET 164 164 ASN 165 165 ASP 166 166 ARG 167 167 GLU 168 168 VAL 169 169 VAL 170 170 ALA 171 171 LEU 172 172 MET 173 173 GLY 174 174 ALA 175 175 HIS 176 176 ALA 177 177 LEU 178 178 GLY 179 179 LYS 180 180 THR 181 181 HIS 182 182 LEU 183 183 LYS 184 184 ASN 185 185 SER 186 186 GLY 187 187 TYR 188 188 GLU 189 189 GLY 190 190 PRO 191 191 TRP 192 192 GLY 193 193 ALA 194 194 ALA 195 195 ASN 196 196 ASN 197 197 CYS 198 198 PHE 199 199 THR 200 200 ASN 201 201 GLU 202 202 PHE 203 203 TYR 204 204 LEU 205 205 ASN 206 206 LEU 207 207 LEU 208 208 ASN 209 209 GLU 210 210 ASP 211 211 TRP 212 212 LYS 213 213 LEU 214 214 GLU 215 215 LYS 216 216 ASN 217 217 ASP 218 218 ALA 219 219 ASN 220 220 ASN 221 221 GLU 222 222 GLN 223 223 TRP 224 224 ASP 225 225 SER 226 226 LYS 227 227 SER 228 228 GLY 229 229 TYR 230 230 MET 231 231 MET 232 232 LEU 233 233 PRO 234 234 THR 235 235 ASP 236 236 TYR 237 237 SER 238 238 LEU 239 239 ILE 240 240 GLN 241 241 ASP 242 242 PRO 243 243 LYS 244 244 TYR 245 245 LEU 246 246 SER 247 247 ILE 248 248 VAL 249 249 LYS 250 250 GLU 251 251 TYR 252 252 ALA 253 253 ASN 254 254 ASP 255 255 GLN 256 256 ASP 257 257 LYS 258 258 PHE 259 259 PHE 260 260 LYS 261 261 ASP 262 262 PHE 263 263 SER 264 264 LYS 265 265 ALA 266 266 PHE 267 267 GLU 268 268 LYS 269 269 LEU 270 270 LEU 271 271 GLU 272 272 ASN 273 273 GLY 274 274 ILE 275 275 THR 276 276 PHE 277 277 PRO 278 278 LYS 279 279 ASP 280 280 ALA 281 281 PRO 282 282 SER 283 283 PRO 284 284 PHE 285 285 ILE 286 286 PHE 287 287 LYS 288 288 THR 289 289 LEU 290 290 GLU 291 291 GLU 292 292 GLN 293 293 GLY 294 294 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Cc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cc _Molecular_mass 12073.930 _Mol_thiol_state 'free and disulfide bound' _Details . _Residue_count 108 _Mol_residue_sequence ; AEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNPKKYI PGTKMCFGGLKKEKDRNDLI TYLKKATE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLU 3 3 PHE 4 4 LYS 5 5 ALA 6 6 GLY 7 7 SER 8 8 ALA 9 9 LYS 10 10 LYS 11 11 GLY 12 12 ALA 13 13 THR 14 14 LEU 15 15 PHE 16 16 LYS 17 17 THR 18 18 ARG 19 19 CYS 20 20 LEU 21 21 GLN 22 22 CYS 23 23 HIS 24 24 THR 25 25 VAL 26 26 GLU 27 27 LYS 28 28 GLY 29 29 GLY 30 30 PRO 31 31 HIS 32 32 LYS 33 33 VAL 34 34 GLY 35 35 PRO 36 36 ASN 37 37 LEU 38 38 HIS 39 39 GLY 40 40 ILE 41 41 PHE 42 42 GLY 43 43 ARG 44 44 HIS 45 45 SER 46 46 GLY 47 47 GLN 48 48 ALA 49 49 GLU 50 50 GLY 51 51 TYR 52 52 SER 53 53 TYR 54 54 THR 55 55 ASP 56 56 ALA 57 57 ASN 58 58 ILE 59 59 LYS 60 60 LYS 61 61 ASN 62 62 VAL 63 63 LEU 64 64 TRP 65 65 ASP 66 66 GLU 67 67 ASN 68 68 ASN 69 69 MET 70 70 SER 71 71 GLU 72 72 TYR 73 73 LEU 74 74 THR 75 75 ASN 76 76 PRO 77 77 LYS 78 78 LYS 79 79 TYR 80 80 ILE 81 81 PRO 82 82 GLY 83 83 THR 84 84 LYS 85 85 MET 86 86 CYS 87 87 PHE 88 88 GLY 89 89 GLY 90 90 LEU 91 91 LYS 92 92 LYS 93 93 GLU 94 94 LYS 95 95 ASP 96 96 ARG 97 97 ASN 98 98 ASP 99 99 LEU 100 100 ILE 101 101 THR 102 102 TYR 103 103 LEU 104 104 LYS 105 105 LYS 106 106 ALA 107 107 THR 108 108 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Cc1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cc1 _Molecular_mass 12073.931 _Mol_thiol_state 'all free' _Details . _Residue_count 108 _Mol_residue_sequence ; TEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNPKKYI PGTKMAFGGLKKEKDRNDLI TYLKKACE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 GLU 3 3 PHE 4 4 LYS 5 5 ALA 6 6 GLY 7 7 SER 8 8 ALA 9 9 LYS 10 10 LYS 11 11 GLY 12 12 ALA 13 13 THR 14 14 LEU 15 15 PHE 16 16 LYS 17 17 THR 18 18 ARG 19 19 CYS 20 20 LEU 21 21 GLN 22 22 CYS 23 23 HIS 24 24 THR 25 25 VAL 26 26 GLU 27 27 LYS 28 28 GLY 29 29 GLY 30 30 PRO 31 31 HIS 32 32 LYS 33 33 VAL 34 34 GLY 35 35 PRO 36 36 ASN 37 37 LEU 38 38 HIS 39 39 GLY 40 40 ILE 41 41 PHE 42 42 GLY 43 43 ARG 44 44 HIS 45 45 SER 46 46 GLY 47 47 GLN 48 48 ALA 49 49 GLU 50 50 GLY 51 51 TYR 52 52 SER 53 53 TYR 54 54 THR 55 55 ASP 56 56 ALA 57 57 ASN 58 58 ILE 59 59 LYS 60 60 LYS 61 61 ASN 62 62 VAL 63 63 LEU 64 64 TRP 65 65 ASP 66 66 GLU 67 67 ASN 68 68 ASN 69 69 MET 70 70 SER 71 71 GLU 72 72 TYR 73 73 LEU 74 74 THR 75 75 ASN 76 76 PRO 77 77 LYS 78 78 LYS 79 79 TYR 80 80 ILE 81 81 PRO 82 82 GLY 83 83 THR 84 84 LYS 85 85 MET 86 86 ALA 87 87 PHE 88 88 GLY 89 89 GLY 90 90 LEU 91 91 LYS 92 92 LYS 93 93 GLU 94 94 LYS 95 95 ASP 96 96 ARG 97 97 ASN 98 98 ASP 99 99 LEU 100 100 ILE 101 101 THR 102 102 TYR 103 103 LEU 104 104 LYS 105 105 LYS 106 106 ALA 107 107 CYS 108 108 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CcP "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae $Cc "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae $Cc1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CcP 'recombinant technology' . Escherichia coli . pET24 $Cc 'recombinant technology' . Escherichia coli . pUCcc $Cc1 'recombinant technology' . Escherichia coli . pUCcc stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CcP 0.4 mM '[U-2H; U-15N]' $Cc 0.4 mM 'natural abundance' $Cc1 0.4 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 15 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 LEU H H 8.16 0.04 1 2 4 4 LEU N N 126.82 0.2 1 3 5 5 VAL H H 8.10 0.04 1 4 5 5 VAL N N 124.17 0.2 1 5 6 6 HIS H H 8.64 0.04 1 6 6 6 HIS N N 125.58 0.2 1 7 7 7 VAL H H 8.77 0.04 1 8 7 7 VAL N N 124.79 0.2 1 9 8 8 ALA H H 8.39 0.04 1 10 8 8 ALA N N 135.39 0.2 1 11 9 9 SER H H 9.46 0.04 1 12 9 9 SER N N 120.35 0.2 1 13 13 13 GLY H H 8.69 0.04 1 14 13 13 GLY N N 112.62 0.2 1 15 14 14 ARG H H 7.49 0.04 1 16 14 14 ARG N N 119.18 0.2 1 17 15 15 SER H H 9.28 0.04 1 18 15 15 SER N N 119.65 0.2 1 19 16 16 TYR H H 8.85 0.04 1 20 16 16 TYR N N 122.10 0.2 1 21 17 17 GLU H H 8.75 0.04 1 22 17 17 GLU N N 117.18 0.2 1 23 18 18 ASP H H 7.52 0.04 1 24 18 18 ASP N N 117.94 0.2 1 25 19 19 PHE H H 7.44 0.04 1 26 19 19 PHE N N 116.27 0.2 1 27 20 20 GLN H H 8.80 0.04 1 28 20 20 GLN N N 121.78 0.2 1 29 21 21 LYS H H 7.31 0.04 1 30 21 21 LYS N N 119.53 0.2 1 31 25 25 ALA H H 7.71 0.04 1 32 25 25 ALA N N 123.13 0.2 1 33 29 29 LYS H H 7.37 0.04 1 34 29 29 LYS N N 123.35 0.2 1 35 31 31 ARG H H 7.21 0.04 1 36 31 31 ARG N N 117.11 0.2 1 37 32 32 GLU H H 7.71 0.04 1 38 32 32 GLU N N 118.52 0.2 1 39 36 36 TYR H H 6.49 0.04 1 40 36 36 TYR N N 120.63 0.2 1 41 37 37 ASP H H 7.66 0.04 1 42 37 37 ASP N N 127.59 0.2 1 43 38 38 ASN H H 8.15 0.04 1 44 38 38 ASN N N 115.01 0.2 1 45 39 39 TYR H H 7.01 0.04 1 46 39 39 TYR N N 107.79 0.2 1 47 41 41 GLY H H 8.12 0.04 1 48 41 41 GLY N N 106.69 0.2 1 49 42 42 TYR H H 9.01 0.04 1 50 42 42 TYR N N 115.30 0.2 1 51 43 43 GLY H H 8.84 0.04 1 52 43 43 GLY N N 108.46 0.2 1 53 46 46 LEU H H 7.13 0.04 1 54 46 46 LEU N N 121.90 0.2 1 55 47 47 VAL H H 7.05 0.04 1 56 47 47 VAL N N 122.04 0.2 1 57 48 48 ARG H H 6.84 0.04 1 58 48 48 ARG N N 120.10 0.2 1 59 49 49 LEU H H 8.60 0.04 1 60 49 49 LEU N N 122.12 0.2 1 61 50 50 ALA H H 7.76 0.04 1 62 50 50 ALA N N 124.06 0.2 1 63 51 51 TRP H H 7.74 0.04 1 64 51 51 TRP N N 121.12 0.2 1 65 52 52 HIS H H 9.90 0.04 1 66 52 52 HIS N N 120.93 0.2 1 67 53 53 THR H H 8.18 0.04 1 68 53 53 THR N N 107.95 0.2 1 69 54 54 SER H H 6.90 0.04 1 70 54 54 SER N N 113.99 0.2 1 71 55 55 GLY H H 8.82 0.04 1 72 55 55 GLY N N 113.12 0.2 1 73 56 56 THR H H 6.51 0.04 1 74 56 56 THR N N 103.73 0.2 1 75 57 57 TRP H H 6.99 0.04 1 76 57 57 TRP N N 122.05 0.2 1 77 58 58 ASP H H 7.41 0.04 1 78 58 58 ASP N N 126.20 0.2 1 79 59 59 LYS H H 6.64 0.04 1 80 59 59 LYS N N 122.53 0.2 1 81 60 60 HIS H H 8.65 0.04 1 82 60 60 HIS N N 119.81 0.2 1 83 61 61 ASP H H 6.82 0.04 1 84 61 61 ASP N N 114.26 0.2 1 85 62 62 ASN H H 8.27 0.04 1 86 62 62 ASN N N 117.74 0.2 1 87 63 63 THR H H 7.66 0.04 1 88 63 63 THR N N 108.60 0.2 1 89 64 64 GLY H H 8.57 0.04 1 90 64 64 GLY N N 105.52 0.2 1 91 65 65 GLY H H 8.23 0.04 1 92 65 65 GLY N N 107.93 0.2 1 93 66 66 SER H H 8.62 0.04 1 94 66 66 SER N N 112.06 0.2 1 95 67 67 TYR H H 8.49 0.04 1 96 67 67 TYR N N 122.55 0.2 1 97 68 68 GLY H H 8.50 0.04 1 98 68 68 GLY N N 99.15 0.2 1 99 69 69 GLY H H 7.88 0.04 1 100 69 69 GLY N N 109.99 0.2 1 101 71 71 TYR H H 8.58 0.04 1 102 71 71 TYR N N 124.79 0.2 1 103 72 72 ARG H H 7.00 0.04 1 104 72 72 ARG N N 108.54 0.2 1 105 73 73 PHE H H 8.42 0.04 1 106 73 73 PHE N N 123.73 0.2 1 107 74 74 LYS H H 8.96 0.04 1 108 74 74 LYS N N 122.42 0.2 1 109 75 75 LYS H H 8.76 0.04 1 110 75 75 LYS N N 117.88 0.2 1 111 76 76 GLU H H 6.90 0.04 1 112 76 76 GLU N N 119.22 0.2 1 113 77 77 PHE H H 8.83 0.04 1 114 77 77 PHE N N 125.55 0.2 1 115 78 78 ASN H H 8.17 0.04 1 116 78 78 ASN N N 112.66 0.2 1 117 79 79 ASP H H 7.75 0.04 1 118 79 79 ASP N N 124.89 0.2 1 119 81 81 SER H H 9.43 0.04 1 120 81 81 SER N N 115.98 0.2 1 121 82 82 ASN H H 9.57 0.04 1 122 82 82 ASN N N 115.81 0.2 1 123 83 83 ALA H H 8.49 0.04 1 124 83 83 ALA N N 128.79 0.2 1 125 84 84 GLY H H 9.13 0.04 1 126 84 84 GLY N N 115.33 0.2 1 127 85 85 LEU H H 8.72 0.04 1 128 85 85 LEU N N 120.02 0.2 1 129 86 86 GLN H H 10.08 0.04 1 130 86 86 GLN N N 122.95 0.2 1 131 87 87 ASN H H 7.59 0.04 1 132 87 87 ASN N N 116.64 0.2 1 133 88 88 GLY H H 7.65 0.04 1 134 88 88 GLY N N 107.37 0.2 1 135 89 89 PHE H H 8.25 0.04 1 136 89 89 PHE N N 123.21 0.2 1 137 90 90 LYS H H 8.61 0.04 1 138 90 90 LYS N N 117.94 0.2 1 139 91 91 PHE H H 7.10 0.04 1 140 91 91 PHE N N 121.17 0.2 1 141 92 92 LEU H H 7.15 0.04 1 142 92 92 LEU N N 114.16 0.2 1 143 93 93 GLU H H 7.64 0.04 1 144 93 93 GLU N N 122.86 0.2 1 145 95 95 ILE H H 6.63 0.04 1 146 95 95 ILE N N 119.43 0.2 1 147 96 96 HIS H H 8.22 0.04 1 148 96 96 HIS N N 121.36 0.2 1 149 97 97 LYS H H 7.53 0.04 1 150 97 97 LYS N N 114.96 0.2 1 151 98 98 GLU H H 7.02 0.04 1 152 98 98 GLU N N 119.30 0.2 1 153 104 104 SER H H 10.06 0.04 1 154 104 104 SER N N 120.07 0.2 1 155 105 105 GLY H H 9.43 0.04 1 156 105 105 GLY N N 109.08 0.2 1 157 107 107 LEU H H 7.90 0.04 1 158 107 107 LEU N N 122.35 0.2 1 159 111 111 GLY H H 8.69 0.04 1 160 111 111 GLY N N 109.17 0.2 1 161 112 112 GLY H H 6.93 0.04 1 162 112 112 GLY N N 105.22 0.2 1 163 120 120 GLN H H 7.37 0.04 1 164 120 120 GLN N N 109.64 0.2 1 165 121 121 GLY H H 7.96 0.04 1 166 121 121 GLY N N 105.58 0.2 1 167 127 127 ARG H H 7.92 0.04 1 168 127 127 ARG N N 126.89 0.2 1 169 132 132 ASP H H 8.12 0.04 1 170 132 132 ASP N N 124.16 0.2 1 171 133 133 THR H H 8.75 0.04 1 172 133 133 THR N N 117.21 0.2 1 173 135 135 GLU H H 8.73 0.04 1 174 135 135 GLU N N 124.37 0.2 1 175 136 136 ASP H H 8.53 0.04 1 176 136 136 ASP N N 117.91 0.2 1 177 137 137 THR H H 8.06 0.04 1 178 137 137 THR N N 110.68 0.2 1 179 138 138 THR H H 7.63 0.04 1 180 138 138 THR N N 123.92 0.2 1 181 140 140 ASP H H 8.39 0.04 1 182 140 140 ASP N N 120.23 0.2 1 183 141 141 ASN H H 8.87 0.04 1 184 141 141 ASN N N 117.77 0.2 1 185 142 142 GLY H H 8.62 0.04 1 186 142 142 GLY N N 111.06 0.2 1 187 143 143 ARG H H 9.16 0.04 1 188 143 143 ARG N N 120.44 0.2 1 189 144 144 LEU H H 8.13 0.04 1 190 144 144 LEU N N 121.53 0.2 1 191 146 146 ASP H H 7.51 0.04 1 192 146 146 ASP N N 121.10 0.2 1 193 147 147 ALA H H 7.56 0.04 1 194 147 147 ALA N N 116.18 0.2 1 195 148 148 ASP H H 8.01 0.04 1 196 148 148 ASP N N 115.61 0.2 1 197 149 149 LYS H H 5.78 0.04 1 198 149 149 LYS N N 118.12 0.2 1 199 150 150 ASP H H 6.81 0.04 1 200 150 150 ASP N N 115.92 0.2 1 201 151 151 ALA H H 8.38 0.04 1 202 151 151 ALA N N 119.66 0.2 1 203 152 152 ASP H H 7.64 0.04 1 204 152 152 ASP N N 115.44 0.2 1 205 153 153 TYR H H 7.70 0.04 1 206 153 153 TYR N N 121.93 0.2 1 207 154 154 VAL H H 7.91 0.04 1 208 154 154 VAL N N 122.73 0.2 1 209 155 155 ARG H H 8.56 0.04 1 210 155 155 ARG N N 121.34 0.2 1 211 156 156 THR H H 7.93 0.04 1 212 156 156 THR N N 115.90 0.2 1 213 157 157 PHE H H 8.73 0.04 1 214 157 157 PHE N N 125.83 0.2 1 215 158 158 PHE H H 7.92 0.04 1 216 158 158 PHE N N 114.12 0.2 1 217 159 159 GLN H H 7.53 0.04 1 218 159 159 GLN N N 121.55 0.2 1 219 160 160 ARG H H 7.24 0.04 1 220 160 160 ARG N N 123.54 0.2 1 221 161 161 LEU H H 6.41 0.04 1 222 161 161 LEU N N 112.15 0.2 1 223 162 162 ASN H H 7.75 0.04 1 224 162 162 ASN N N 113.41 0.2 1 225 163 163 MET H H 7.32 0.04 1 226 163 163 MET N N 114.08 0.2 1 227 164 164 ASN H H 9.82 0.04 1 228 164 164 ASN N N 126.21 0.2 1 229 165 165 ASP H H 7.98 0.04 1 230 165 165 ASP N N 114.58 0.2 1 231 166 166 ARG H H 7.62 0.04 1 232 166 166 ARG N N 117.79 0.2 1 233 167 167 GLU H H 7.75 0.04 1 234 167 167 GLU N N 117.53 0.2 1 235 168 168 VAL H H 8.19 0.04 1 236 168 168 VAL N N 118.05 0.2 1 237 169 169 VAL H H 8.08 0.04 1 238 169 169 VAL N N 117.30 0.2 1 239 170 170 ALA H H 9.07 0.04 1 240 170 170 ALA N N 123.29 0.2 1 241 171 171 LEU H H 8.75 0.04 1 242 171 171 LEU N N 117.97 0.2 1 243 172 172 MET H H 8.70 0.04 1 244 172 172 MET N N 118.65 0.2 1 245 173 173 GLY H H 8.95 0.04 1 246 173 173 GLY N N 105.18 0.2 1 247 174 174 ALA H H 10.12 0.04 1 248 174 174 ALA N N 124.18 0.2 1 249 176 176 ALA H H 8.53 0.04 1 250 176 176 ALA N N 116.72 0.2 1 251 177 177 LEU H H 8.27 0.04 1 252 177 177 LEU N N 116.67 0.2 1 253 178 178 GLY H H 8.31 0.04 1 254 178 178 GLY N N 100.94 0.2 1 255 179 179 LYS H H 7.14 0.04 1 256 179 179 LYS N N 116.45 0.2 1 257 180 180 THR H H 6.11 0.04 1 258 180 180 THR N N 104.39 0.2 1 259 181 181 HIS H H 9.41 0.04 1 260 181 181 HIS N N 123.59 0.2 1 261 182 182 LEU H H 8.66 0.04 1 262 182 182 LEU N N 131.80 0.2 1 263 183 183 LYS H H 8.77 0.04 1 264 183 183 LYS N N 114.03 0.2 1 265 184 184 ASN H H 7.99 0.04 1 266 184 184 ASN N N 116.06 0.2 1 267 185 185 SER H H 8.18 0.04 1 268 185 185 SER N N 110.05 0.2 1 269 186 186 GLY H H 8.37 0.04 1 270 186 186 GLY N N 110.75 0.2 1 271 187 187 TYR H H 7.36 0.04 1 272 187 187 TYR N N 119.58 0.2 1 273 188 188 GLU H H 7.53 0.04 1 274 188 188 GLU N N 117.95 0.2 1 275 189 189 GLY H H 6.69 0.04 1 276 189 189 GLY N N 117.77 0.2 1 277 191 191 TRP H H 7.68 0.04 1 278 191 191 TRP N N 122.03 0.2 1 279 192 192 GLY H H 7.28 0.04 1 280 192 192 GLY N N 102.71 0.2 1 281 200 200 ASN H H 8.96 0.04 1 282 200 200 ASN N N 116.56 0.2 1 283 201 201 GLU H H 8.79 0.04 1 284 201 201 GLU N N 120.00 0.2 1 285 202 202 PHE H H 8.36 0.04 1 286 202 202 PHE N N 118.39 0.2 1 287 203 203 TYR H H 6.97 0.04 1 288 203 203 TYR N N 115.62 0.2 1 289 204 204 LEU H H 7.32 0.04 1 290 204 204 LEU N N 116.89 0.2 1 291 205 205 ASN H H 9.12 0.04 1 292 205 205 ASN N N 119.46 0.2 1 293 206 206 LEU H H 8.49 0.04 1 294 206 206 LEU N N 123.91 0.2 1 295 207 207 LEU H H 7.45 0.04 1 296 207 207 LEU N N 112.97 0.2 1 297 208 208 ASN H H 8.63 0.04 1 298 208 208 ASN N N 114.86 0.2 1 299 209 209 GLU H H 7.91 0.04 1 300 209 209 GLU N N 119.13 0.2 1 301 210 210 ASP H H 8.14 0.04 1 302 210 210 ASP N N 120.01 0.2 1 303 211 211 TRP H H 7.85 0.04 1 304 211 211 TRP N N 124.85 0.2 1 305 212 212 LYS H H 9.22 0.04 1 306 212 212 LYS N N 124.27 0.2 1 307 213 213 LEU H H 8.06 0.04 1 308 213 213 LEU N N 131.11 0.2 1 309 214 214 GLU H H 8.82 0.04 1 310 214 214 GLU N N 127.54 0.2 1 311 215 215 LYS H H 8.21 0.04 1 312 215 215 LYS N N 120.12 0.2 1 313 216 216 ASN H H 8.40 0.04 1 314 216 216 ASN N N 122.73 0.2 1 315 217 217 ASP H H 8.61 0.04 1 316 217 217 ASP N N 117.45 0.2 1 317 218 218 ALA H H 8.04 0.04 1 318 218 218 ALA N N 122.47 0.2 1 319 219 219 ASN H H 8.13 0.04 1 320 219 219 ASN N N 112.83 0.2 1 321 220 220 ASN H H 7.35 0.04 1 322 220 220 ASN N N 115.60 0.2 1 323 221 221 GLU H H 8.11 0.04 1 324 221 221 GLU N N 119.96 0.2 1 325 222 222 GLN H H 8.64 0.04 1 326 222 222 GLN N N 117.64 0.2 1 327 223 223 TRP H H 8.31 0.04 1 328 223 223 TRP N N 123.61 0.2 1 329 224 224 ASP H H 9.43 0.04 1 330 224 224 ASP N N 120.27 0.2 1 331 225 225 SER H H 8.92 0.04 1 332 225 225 SER N N 118.78 0.2 1 333 226 226 LYS H H 8.70 0.04 1 334 226 226 LYS N N 124.87 0.2 1 335 227 227 SER H H 7.47 0.04 1 336 227 227 SER N N 113.31 0.2 1 337 228 228 GLY H H 7.59 0.04 1 338 228 228 GLY N N 106.43 0.2 1 339 229 229 TYR H H 6.38 0.04 1 340 229 229 TYR N N 119.99 0.2 1 341 230 230 MET H H 9.23 0.04 1 342 230 230 MET N N 124.34 0.2 1 343 231 231 MET H H 8.61 0.04 1 344 231 231 MET N N 112.91 0.2 1 345 232 232 LEU H H 10.16 0.04 1 346 232 232 LEU N N 121.89 0.2 1 347 234 234 THR H H 6.91 0.04 1 348 234 234 THR N N 106.58 0.2 1 349 235 235 ASP H H 6.48 0.04 1 350 235 235 ASP N N 121.45 0.2 1 351 236 236 TYR H H 8.06 0.04 1 352 236 236 TYR N N 118.97 0.2 1 353 237 237 SER H H 7.71 0.04 1 354 237 237 SER N N 113.83 0.2 1 355 238 238 LEU H H 7.70 0.04 1 356 238 238 LEU N N 120.76 0.2 1 357 240 240 GLN H H 7.31 0.04 1 358 240 240 GLN N N 120.81 0.2 1 359 241 241 ASP H H 7.35 0.04 1 360 241 241 ASP N N 122.98 0.2 1 361 243 243 LYS H H 7.46 0.04 1 362 243 243 LYS N N 118.72 0.2 1 363 244 244 TYR H H 8.53 0.04 1 364 244 244 TYR N N 121.32 0.2 1 365 245 245 LEU H H 8.78 0.04 1 366 245 245 LEU N N 122.35 0.2 1 367 246 246 SER H H 7.09 0.04 1 368 246 246 SER N N 110.10 0.2 1 369 247 247 ILE H H 7.34 0.04 1 370 247 247 ILE N N 123.67 0.2 1 371 248 248 VAL H H 8.64 0.04 1 372 248 248 VAL N N 122.49 0.2 1 373 249 249 LYS H H 8.20 0.04 1 374 249 249 LYS N N 115.74 0.2 1 375 250 250 GLU H H 7.28 0.04 1 376 250 250 GLU N N 120.51 0.2 1 377 251 251 TYR H H 7.84 0.04 1 378 251 251 TYR N N 120.11 0.2 1 379 252 252 ALA H H 8.71 0.04 1 380 252 252 ALA N N 122.06 0.2 1 381 253 253 ASN H H 7.33 0.04 1 382 253 253 ASN N N 112.49 0.2 1 383 254 254 ASP H H 7.71 0.04 1 384 254 254 ASP N N 120.42 0.2 1 385 255 255 GLN H H 9.18 0.04 1 386 255 255 GLN N N 126.15 0.2 1 387 256 256 ASP H H 8.19 0.04 1 388 256 256 ASP N N 118.98 0.2 1 389 257 257 LYS H H 7.70 0.04 1 390 257 257 LYS N N 122.05 0.2 1 391 258 258 PHE H H 7.54 0.04 1 392 258 258 PHE N N 118.68 0.2 1 393 259 259 PHE H H 9.00 0.04 1 394 259 259 PHE N N 121.07 0.2 1 395 260 260 LYS H H 7.96 0.04 1 396 260 260 LYS N N 118.99 0.2 1 397 261 261 ASP H H 8.41 0.04 1 398 261 261 ASP N N 122.03 0.2 1 399 262 262 PHE H H 9.91 0.04 1 400 262 262 PHE N N 123.92 0.2 1 401 263 263 SER H H 8.23 0.04 1 402 263 263 SER N N 112.67 0.2 1 403 264 264 LYS H H 7.13 0.04 1 404 264 264 LYS N N 117.35 0.2 1 405 265 265 ALA H H 7.99 0.04 1 406 265 265 ALA N N 123.11 0.2 1 407 266 266 PHE H H 9.19 0.04 1 408 266 266 PHE N N 120.35 0.2 1 409 267 267 GLU H H 7.83 0.04 1 410 267 267 GLU N N 117.68 0.2 1 411 268 268 LYS H H 7.39 0.04 1 412 268 268 LYS N N 118.63 0.2 1 413 269 269 LEU H H 8.17 0.04 1 414 269 269 LEU N N 119.38 0.2 1 415 270 270 LEU H H 7.47 0.04 1 416 270 270 LEU N N 118.13 0.2 1 417 271 271 GLU H H 7.49 0.04 1 418 271 271 GLU N N 119.18 0.2 1 419 272 272 ASN H H 7.09 0.04 1 420 272 272 ASN N N 122.99 0.2 1 421 273 273 GLY H H 8.26 0.04 1 422 273 273 GLY N N 109.97 0.2 1 423 274 274 ILE H H 7.52 0.04 1 424 274 274 ILE N N 121.80 0.2 1 425 275 275 THR H H 8.73 0.04 1 426 275 275 THR N N 124.96 0.2 1 427 276 276 PHE H H 9.03 0.04 1 428 276 276 PHE N N 129.14 0.2 1 429 278 278 LYS H H 8.73 0.04 1 430 278 278 LYS N N 121.77 0.2 1 431 279 279 ASP H H 8.14 0.04 1 432 279 279 ASP N N 114.74 0.2 1 433 280 280 ALA H H 7.47 0.04 1 434 280 280 ALA N N 124.24 0.2 1 435 282 282 SER H H 8.22 0.04 1 436 282 282 SER N N 118.86 0.2 1 437 284 284 PHE H H 8.94 0.04 1 438 284 284 PHE N N 124.51 0.2 1 439 285 285 ILE H H 7.73 0.04 1 440 285 285 ILE N N 120.42 0.2 1 441 286 286 PHE H H 9.82 0.04 1 442 286 286 PHE N N 129.98 0.2 1 443 287 287 LYS H H 8.64 0.04 1 444 287 287 LYS N N 123.80 0.2 1 445 288 288 THR H H 8.44 0.04 1 446 288 288 THR N N 109.53 0.2 1 447 289 289 LEU H H 9.35 0.04 1 448 289 289 LEU N N 122.34 0.2 1 449 290 290 GLU H H 8.81 0.04 1 450 290 290 GLU N N 120.38 0.2 1 451 291 291 GLU H H 7.87 0.04 1 452 291 291 GLU N N 120.45 0.2 1 453 292 292 GLN H H 7.45 0.04 1 454 292 292 GLN N N 116.34 0.2 1 455 293 293 GLY H H 7.83 0.04 1 456 293 293 GLY N N 109.91 0.2 1 457 294 294 LEU H H 7.59 0.04 1 458 294 294 LEU N N 126.18 0.2 1 stop_ save_