data_19208 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of the 42 kDa enzyme arginine kinase in the transition state analogue form ; _BMRB_accession_number 19208 _BMRB_flat_file_name bmr19208.str _Entry_type original _Submission_date 2013-04-30 _Accession_date 2013-04-30 _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 Davulcu Omar . . 2 Skalicky Jack J. . 3 Chapman Michael S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 325 "13C chemical shifts" 963 "15N chemical shifts" 324 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-11-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6542 . stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone resonance assignments of the 42kDa enzyme arginine kinase in the transition state analogue form.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23893440 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Davulcu Omar . . 2 Niu Xiaogang . . 3 Bruschweiler-Li Lei . . 4 Bruschweiler Rafael . . 5 Skalicky Jack J. . 6 Chapman Michael S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Arginine kinase transition state analogue complex' _Enzyme_commission_number 2.7.3.3 loop_ _Mol_system_component_name _Mol_label 'Arginine kinase' $Arginine_kinase ADP $entity_ADP Mg $entity_MG Arginine $entity_ARG Nitrate $entity_NO3 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_Arginine_kinase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Arginine_kinase _Molecular_mass 42000 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 357 _Mol_residue_sequence ; MVDQATLDKLEAGFKKLQEA SDCKSLLKKHLTKDVFDSIK NKKTGMGATLLDVIQSGVEN LDSGVGIYAPDAESYRTFGP LFDPIIDDYHGGFKLTDKHP PKEWGDINTLVDLDPGGQFI ISTRVRCGRSLQGYPFNPCL TAEQYKEMEEKVSSTLSSME DELKGTYYPLTGMSKATQQQ LIDDHFLFKEGDRFLQTANA CRYWPTGRGIFHNDAKTFLV WVNEEDHLRIISMQKGGDLK TVYKRLVTAVDNIESKLPFS HDDRFGFLTFCPTNLGTTMR ASVHIQLPKLAKDRKVLEDI ASKFNLQVRGTRGEHTESEG GVYDISNKRRLGLTEYQAVR EMQDGILEMIKMEKAAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 ASP 4 4 GLN 5 5 ALA 6 6 THR 7 7 LEU 8 8 ASP 9 9 LYS 10 10 LEU 11 11 GLU 12 12 ALA 13 13 GLY 14 14 PHE 15 15 LYS 16 16 LYS 17 17 LEU 18 18 GLN 19 19 GLU 20 20 ALA 21 21 SER 22 22 ASP 23 23 CYS 24 24 LYS 25 25 SER 26 26 LEU 27 27 LEU 28 28 LYS 29 29 LYS 30 30 HIS 31 31 LEU 32 32 THR 33 33 LYS 34 34 ASP 35 35 VAL 36 36 PHE 37 37 ASP 38 38 SER 39 39 ILE 40 40 LYS 41 41 ASN 42 42 LYS 43 43 LYS 44 44 THR 45 45 GLY 46 46 MET 47 47 GLY 48 48 ALA 49 49 THR 50 50 LEU 51 51 LEU 52 52 ASP 53 53 VAL 54 54 ILE 55 55 GLN 56 56 SER 57 57 GLY 58 58 VAL 59 59 GLU 60 60 ASN 61 61 LEU 62 62 ASP 63 63 SER 64 64 GLY 65 65 VAL 66 66 GLY 67 67 ILE 68 68 TYR 69 69 ALA 70 70 PRO 71 71 ASP 72 72 ALA 73 73 GLU 74 74 SER 75 75 TYR 76 76 ARG 77 77 THR 78 78 PHE 79 79 GLY 80 80 PRO 81 81 LEU 82 82 PHE 83 83 ASP 84 84 PRO 85 85 ILE 86 86 ILE 87 87 ASP 88 88 ASP 89 89 TYR 90 90 HIS 91 91 GLY 92 92 GLY 93 93 PHE 94 94 LYS 95 95 LEU 96 96 THR 97 97 ASP 98 98 LYS 99 99 HIS 100 100 PRO 101 101 PRO 102 102 LYS 103 103 GLU 104 104 TRP 105 105 GLY 106 106 ASP 107 107 ILE 108 108 ASN 109 109 THR 110 110 LEU 111 111 VAL 112 112 ASP 113 113 LEU 114 114 ASP 115 115 PRO 116 116 GLY 117 117 GLY 118 118 GLN 119 119 PHE 120 120 ILE 121 121 ILE 122 122 SER 123 123 THR 124 124 ARG 125 125 VAL 126 126 ARG 127 127 CYS 128 128 GLY 129 129 ARG 130 130 SER 131 131 LEU 132 132 GLN 133 133 GLY 134 134 TYR 135 135 PRO 136 136 PHE 137 137 ASN 138 138 PRO 139 139 CYS 140 140 LEU 141 141 THR 142 142 ALA 143 143 GLU 144 144 GLN 145 145 TYR 146 146 LYS 147 147 GLU 148 148 MET 149 149 GLU 150 150 GLU 151 151 LYS 152 152 VAL 153 153 SER 154 154 SER 155 155 THR 156 156 LEU 157 157 SER 158 158 SER 159 159 MET 160 160 GLU 161 161 ASP 162 162 GLU 163 163 LEU 164 164 LYS 165 165 GLY 166 166 THR 167 167 TYR 168 168 TYR 169 169 PRO 170 170 LEU 171 171 THR 172 172 GLY 173 173 MET 174 174 SER 175 175 LYS 176 176 ALA 177 177 THR 178 178 GLN 179 179 GLN 180 180 GLN 181 181 LEU 182 182 ILE 183 183 ASP 184 184 ASP 185 185 HIS 186 186 PHE 187 187 LEU 188 188 PHE 189 189 LYS 190 190 GLU 191 191 GLY 192 192 ASP 193 193 ARG 194 194 PHE 195 195 LEU 196 196 GLN 197 197 THR 198 198 ALA 199 199 ASN 200 200 ALA 201 201 CYS 202 202 ARG 203 203 TYR 204 204 TRP 205 205 PRO 206 206 THR 207 207 GLY 208 208 ARG 209 209 GLY 210 210 ILE 211 211 PHE 212 212 HIS 213 213 ASN 214 214 ASP 215 215 ALA 216 216 LYS 217 217 THR 218 218 PHE 219 219 LEU 220 220 VAL 221 221 TRP 222 222 VAL 223 223 ASN 224 224 GLU 225 225 GLU 226 226 ASP 227 227 HIS 228 228 LEU 229 229 ARG 230 230 ILE 231 231 ILE 232 232 SER 233 233 MET 234 234 GLN 235 235 LYS 236 236 GLY 237 237 GLY 238 238 ASP 239 239 LEU 240 240 LYS 241 241 THR 242 242 VAL 243 243 TYR 244 244 LYS 245 245 ARG 246 246 LEU 247 247 VAL 248 248 THR 249 249 ALA 250 250 VAL 251 251 ASP 252 252 ASN 253 253 ILE 254 254 GLU 255 255 SER 256 256 LYS 257 257 LEU 258 258 PRO 259 259 PHE 260 260 SER 261 261 HIS 262 262 ASP 263 263 ASP 264 264 ARG 265 265 PHE 266 266 GLY 267 267 PHE 268 268 LEU 269 269 THR 270 270 PHE 271 271 CYS 272 272 PRO 273 273 THR 274 274 ASN 275 275 LEU 276 276 GLY 277 277 THR 278 278 THR 279 279 MET 280 280 ARG 281 281 ALA 282 282 SER 283 283 VAL 284 284 HIS 285 285 ILE 286 286 GLN 287 287 LEU 288 288 PRO 289 289 LYS 290 290 LEU 291 291 ALA 292 292 LYS 293 293 ASP 294 294 ARG 295 295 LYS 296 296 VAL 297 297 LEU 298 298 GLU 299 299 ASP 300 300 ILE 301 301 ALA 302 302 SER 303 303 LYS 304 304 PHE 305 305 ASN 306 306 LEU 307 307 GLN 308 308 VAL 309 309 ARG 310 310 GLY 311 311 THR 312 312 ARG 313 313 GLY 314 314 GLU 315 315 HIS 316 316 THR 317 317 GLU 318 318 SER 319 319 GLU 320 320 GLY 321 321 GLY 322 322 VAL 323 323 TYR 324 324 ASP 325 325 ILE 326 326 SER 327 327 ASN 328 328 LYS 329 329 ARG 330 330 ARG 331 331 LEU 332 332 GLY 333 333 LEU 334 334 THR 335 335 GLU 336 336 TYR 337 337 GLN 338 338 ALA 339 339 VAL 340 340 ARG 341 341 GLU 342 342 MET 343 343 GLN 344 344 ASP 345 345 GLY 346 346 ILE 347 347 LEU 348 348 GLU 349 349 MET 350 350 ILE 351 351 LYS 352 352 MET 353 353 GLU 354 354 LYS 355 355 ALA 356 356 ALA 357 357 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1BG0 "Transition State Structure Of Arginine Kinase" 99.72 356 99.16 99.44 0.00e+00 PDB 1M15 "Transition State Structure Of Arginine Kinase" 100.00 357 99.16 99.44 0.00e+00 PDB 1P50 "Transition State Structure Of An Arginine Kinase Mutant" 99.72 356 98.88 99.44 0.00e+00 PDB 1P52 "Structure Of Arginine Kinase E314d Mutant" 100.00 357 99.16 99.72 0.00e+00 PDB 1RL9 "Crystal Structure Of Creatine-adp Arginine Kinase Ternary Complex" 100.00 357 99.72 99.72 0.00e+00 PDB 1SD0 "Structure Of Arginine Kinase C271a Mutant" 100.00 357 98.60 99.16 0.00e+00 PDB 3M10 "Substrate-Free Form Of Arginine Kinase" 100.00 357 99.16 99.44 0.00e+00 PDB 4GVY "Crystal Structure Of Arginine Kinase In Complex With L-Citrulline And Mgadp" 100.00 357 99.16 99.44 0.00e+00 PDB 4GVZ "Crystal Structure Of Arginine Kinase In Complex With D-Arginine, Mgadp, And Nitrate." 100.00 357 99.16 99.44 0.00e+00 PDB 4GW0 "Crystal Structure Of Arginine Kinase In Complex With Imino-L- Ornithine, Mgadp, And Nitrate." 100.00 357 99.16 99.44 0.00e+00 PDB 4GW2 "Crystal Structure Of Arginine Kinase In Complex With L-Ornithine, Mgadp, And Nitrate" 100.00 357 99.16 99.44 0.00e+00 GB AAA82169 "arginine kinase [Limulus polyphemus]" 100.00 357 100.00 100.00 0.00e+00 PRF 2104180A "Arg kinase" 100.00 357 100.00 100.00 0.00e+00 REF NP_001301013 "arginine kinase [Limulus polyphemus]" 100.00 357 100.00 100.00 0.00e+00 REF XP_013787786 "PREDICTED: arginine kinase [Limulus polyphemus]" 100.00 382 99.44 99.72 0.00e+00 SP P51541 "RecName: Full=Arginine kinase; Short=AK" 100.00 357 100.00 100.00 0.00e+00 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ARG _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common ARGININE _BMRB_code ARG _PDB_code ARG _Standard_residue_derivative . _Molecular_mass 175.209 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_ADP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common ADENOSINE-5'-DIPHOSPHATE _BMRB_code ADP _PDB_code ADP _Molecular_mass 427.201 _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 PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 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 DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ARG _Saveframe_category ligand _Mol_type non-polymer _Name_common ARGININE _Molecular_mass 175.209 _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NO3 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'NITRATE ION' _BMRB_code NO3 _PDB_code NO3 _Molecular_mass 62.005 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 1 . ? O1 O1 O . 0 . ? O2 O2 O . -1 . ? O3 O3 O . -1 . ? 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 DOUB N O1 ? ? SING N O2 ? ? SING N O3 ? ? 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 $Arginine_kinase 'Atlantic horseshoe crab' 6850 Eukaryota Metazoa Limulus polyphemus 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 $Arginine_kinase 'recombinant technology' . Escherichia coli BL21(DE3) pET-22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Arginine_kinase_transition_state_analogue_complex _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arginine_kinase 1.8 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' $entity_ADP 6.0 mM 'natural abundance' $entity_MG 8.0 mM 'natural abundance' $entity_NO3 20.0 mM 'natural abundance' $entity_ARG 60.0 mM 'natural abundance' DTT 1.0 mM 'natural abundance' 'sodium azide' 200.0 uM 'natural abundance' imidazole 10.0 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Arginine_kinase_transition_state_analogue_complex save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298.0 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $Arginine_kinase_transition_state_analogue_complex stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Arginine kinase' _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 2 2 VAL C C 174.420 0.20 1 2 2 2 VAL CA C 60.971 0.20 1 3 2 2 VAL CB C 32.909 0.20 1 4 3 3 ASP H H 8.043 0.01 1 5 3 3 ASP C C 175.723 0.20 1 6 3 3 ASP CA C 53.336 0.20 1 7 3 3 ASP CB C 41.032 0.20 1 8 3 3 ASP N N 121.810 0.05 1 9 4 4 GLN H H 8.610 0.01 1 10 4 4 GLN C C 176.979 0.20 1 11 4 4 GLN CA C 57.958 0.20 1 12 4 4 GLN CB C 27.778 0.20 1 13 4 4 GLN N N 121.045 0.05 1 14 5 5 ALA H H 8.284 0.01 1 15 5 5 ALA C C 181.049 0.20 1 16 5 5 ALA CA C 54.755 0.20 1 17 5 5 ALA CB C 16.911 0.20 1 18 5 5 ALA N N 119.963 0.05 1 19 6 6 THR H H 7.755 0.01 1 20 6 6 THR C C 176.247 0.20 1 21 6 6 THR CA C 66.397 0.20 1 22 6 6 THR N N 116.848 0.05 1 23 7 7 LEU H H 7.966 0.01 1 24 7 7 LEU C C 179.058 0.20 1 25 7 7 LEU CA C 58.014 0.20 1 26 7 7 LEU CB C 39.982 0.20 1 27 7 7 LEU N N 122.654 0.05 1 28 8 8 ASP H H 8.876 0.01 1 29 8 8 ASP C C 180.176 0.20 1 30 8 8 ASP CA C 57.233 0.20 1 31 8 8 ASP CB C 39.033 0.20 1 32 8 8 ASP N N 119.421 0.05 1 33 9 9 LYS H H 7.659 0.01 1 34 9 9 LYS C C 180.555 0.20 1 35 9 9 LYS CA C 59.020 0.20 1 36 9 9 LYS CB C 32.253 0.20 1 37 9 9 LYS N N 121.218 0.05 1 38 10 10 LEU H H 8.645 0.01 1 39 10 10 LEU C C 178.152 0.20 1 40 10 10 LEU CA C 57.712 0.20 1 41 10 10 LEU CB C 41.422 0.20 1 42 10 10 LEU N N 123.086 0.05 1 43 11 11 GLU H H 8.843 0.01 1 44 11 11 GLU C C 180.046 0.20 1 45 11 11 GLU CA C 58.956 0.20 1 46 11 11 GLU CB C 27.877 0.20 1 47 11 11 GLU N N 118.967 0.05 1 48 12 12 ALA H H 7.866 0.01 1 49 12 12 ALA C C 180.729 0.20 1 50 12 12 ALA CA C 54.403 0.20 1 51 12 12 ALA CB C 17.072 0.20 1 52 12 12 ALA N N 121.060 0.05 1 53 13 13 GLY H H 8.311 0.01 1 54 13 13 GLY C C 174.071 0.20 1 55 13 13 GLY CA C 46.999 0.20 1 56 13 13 GLY N N 109.206 0.05 1 57 14 14 PHE H H 8.520 0.01 1 58 14 14 PHE C C 177.198 0.20 1 59 14 14 PHE CA C 61.541 0.20 1 60 14 14 PHE CB C 38.301 0.20 1 61 14 14 PHE N N 121.747 0.05 1 62 15 15 LYS H H 7.581 0.01 1 63 15 15 LYS C C 177.705 0.20 1 64 15 15 LYS CA C 59.040 0.20 1 65 15 15 LYS CB C 31.548 0.20 1 66 15 15 LYS N N 118.245 0.05 1 67 16 16 LYS H H 7.724 0.01 1 68 16 16 LYS C C 179.514 0.20 1 69 16 16 LYS CA C 58.876 0.20 1 70 16 16 LYS CB C 31.675 0.20 1 71 16 16 LYS N N 118.951 0.05 1 72 17 17 LEU H H 7.654 0.01 1 73 17 17 LEU C C 178.921 0.20 1 74 17 17 LEU CA C 57.221 0.20 1 75 17 17 LEU CB C 41.377 0.20 1 76 17 17 LEU N N 116.704 0.05 1 77 18 18 GLN H H 7.652 0.01 1 78 18 18 GLN C C 178.178 0.20 1 79 18 18 GLN CA C 57.524 0.20 1 80 18 18 GLN CB C 27.320 0.20 1 81 18 18 GLN N N 115.972 0.05 1 82 19 19 GLU H H 7.635 0.01 1 83 19 19 GLU C C 176.152 0.20 1 84 19 19 GLU CA C 56.110 0.20 1 85 19 19 GLU CB C 28.875 0.20 1 86 19 19 GLU N N 115.462 0.05 1 87 20 20 ALA H H 6.972 0.01 1 88 20 20 ALA C C 177.169 0.20 1 89 20 20 ALA CA C 50.776 0.20 1 90 20 20 ALA CB C 17.422 0.20 1 91 20 20 ALA N N 123.207 0.05 1 92 21 21 SER H H 8.053 0.01 1 93 21 21 SER C C 175.021 0.20 1 94 21 21 SER CA C 60.151 0.20 1 95 21 21 SER CB C 62.598 0.20 1 96 21 21 SER N N 120.536 0.05 1 97 22 22 ASP H H 8.537 0.01 1 98 22 22 ASP C C 175.058 0.20 1 99 22 22 ASP CA C 52.972 0.20 1 100 22 22 ASP CB C 39.556 0.20 1 101 22 22 ASP N N 118.544 0.05 1 102 23 23 CYS H H 7.269 0.01 1 103 23 23 CYS C C 174.701 0.20 1 104 23 23 CYS CA C 59.137 0.20 1 105 23 23 CYS CB C 27.106 0.20 1 106 23 23 CYS N N 120.349 0.05 1 107 24 24 LYS H H 8.944 0.01 1 108 24 24 LYS C C 176.024 0.20 1 109 24 24 LYS CA C 54.308 0.20 1 110 24 24 LYS CB C 31.588 0.20 1 111 24 24 LYS N N 130.082 0.05 1 112 25 25 SER H H 7.669 0.01 1 113 25 25 SER C C 175.908 0.20 1 114 25 25 SER CA C 57.156 0.20 1 115 25 25 SER CB C 65.057 0.20 1 116 25 25 SER N N 117.349 0.05 1 117 26 26 LEU H H 7.915 0.01 1 118 26 26 LEU C C 177.929 0.20 1 119 26 26 LEU CA C 57.153 0.20 1 120 26 26 LEU CB C 40.896 0.20 1 121 26 26 LEU N N 118.871 0.05 1 122 27 27 LEU H H 7.708 0.01 1 123 27 27 LEU C C 175.100 0.20 1 124 27 27 LEU CA C 58.005 0.20 1 125 27 27 LEU CB C 40.430 0.20 1 126 27 27 LEU N N 117.993 0.05 1 127 28 28 LYS H H 7.312 0.01 1 128 28 28 LYS C C 177.830 0.20 1 129 28 28 LYS CA C 58.148 0.20 1 130 28 28 LYS CB C 31.680 0.20 1 131 28 28 LYS N N 117.424 0.05 1 132 29 29 LYS H H 7.344 0.01 1 133 29 29 LYS C C 177.497 0.20 1 134 29 29 LYS CA C 58.490 0.20 1 135 29 29 LYS CB C 32.932 0.20 1 136 29 29 LYS N N 116.144 0.05 1 137 30 30 HIS H H 7.656 0.01 1 138 30 30 HIS C C 175.922 0.20 1 139 30 30 HIS CA C 56.871 0.20 1 140 30 30 HIS CB C 31.699 0.20 1 141 30 30 HIS N N 111.230 0.05 1 142 31 31 LEU H H 8.160 0.01 1 143 31 31 LEU C C 174.558 0.20 1 144 31 31 LEU CA C 52.548 0.20 1 145 31 31 LEU CB C 38.059 0.20 1 146 31 31 LEU N N 123.955 0.05 1 147 32 32 THR H H 7.216 0.01 1 148 32 32 THR C C 175.321 0.20 1 149 32 32 THR CA C 60.007 0.20 1 150 32 32 THR CB C 69.868 0.20 1 151 32 32 THR N N 113.835 0.05 1 152 33 33 LYS H H 9.157 0.01 1 153 33 33 LYS C C 177.161 0.20 1 154 33 33 LYS CA C 59.275 0.20 1 155 33 33 LYS CB C 31.185 0.20 1 156 33 33 LYS N N 122.012 0.05 1 157 34 34 ASP H H 8.250 0.01 1 158 34 34 ASP C C 179.388 0.20 1 159 34 34 ASP CA C 56.685 0.20 1 160 34 34 ASP CB C 39.653 0.20 1 161 34 34 ASP N N 114.752 0.05 1 162 35 35 VAL H H 7.364 0.01 1 163 35 35 VAL C C 178.169 0.20 1 164 35 35 VAL CA C 66.309 0.20 1 165 35 35 VAL CB C 31.300 0.20 1 166 35 35 VAL N N 121.458 0.05 1 167 36 36 PHE H H 8.941 0.01 1 168 36 36 PHE C C 176.541 0.20 1 169 36 36 PHE CA C 61.033 0.20 1 170 36 36 PHE CB C 38.956 0.20 1 171 36 36 PHE N N 119.919 0.05 1 172 37 37 ASP H H 8.764 0.01 1 173 37 37 ASP C C 178.164 0.20 1 174 37 37 ASP CA C 56.794 0.20 1 175 37 37 ASP CB C 38.783 0.20 1 176 37 37 ASP N N 117.279 0.05 1 177 38 38 SER H H 7.516 0.01 1 178 38 38 SER C C 176.171 0.20 1 179 38 38 SER CA C 60.546 0.20 1 180 38 38 SER CB C 63.438 0.20 1 181 38 38 SER N N 113.403 0.05 1 182 39 39 ILE H H 7.302 0.01 1 183 39 39 ILE C C 176.893 0.20 1 184 39 39 ILE CA C 61.192 0.20 1 185 39 39 ILE CB C 38.583 0.20 1 186 39 39 ILE N N 110.407 0.05 1 187 40 40 LYS H H 7.849 0.01 1 188 40 40 LYS C C 175.264 0.20 1 189 40 40 LYS CA C 58.769 0.20 1 190 40 40 LYS CB C 29.658 0.20 1 191 40 40 LYS N N 119.297 0.05 1 192 41 41 ASN H H 8.109 0.01 1 193 41 41 ASN C C 175.755 0.20 1 194 41 41 ASN CA C 52.718 0.20 1 195 41 41 ASN CB C 38.838 0.20 1 196 41 41 ASN N N 114.581 0.05 1 197 42 42 LYS H H 7.534 0.01 1 198 42 42 LYS C C 174.572 0.20 1 199 42 42 LYS CA C 56.257 0.20 1 200 42 42 LYS CB C 33.167 0.20 1 201 42 42 LYS N N 119.848 0.05 1 202 43 43 LYS H H 7.856 0.01 1 203 43 43 LYS C C 176.564 0.20 1 204 43 43 LYS CA C 54.090 0.20 1 205 43 43 LYS CB C 35.645 0.20 1 206 43 43 LYS N N 116.043 0.05 1 207 44 44 THR H H 8.883 0.01 1 208 44 44 THR C C 177.856 0.20 1 209 44 44 THR CA C 60.107 0.20 1 210 44 44 THR CB C 70.379 0.20 1 211 44 44 THR N N 113.691 0.05 1 212 45 45 GLY H H 9.764 0.01 1 213 45 45 GLY C C 175.702 0.20 1 214 45 45 GLY CA C 46.307 0.20 1 215 45 45 GLY N N 110.571 0.05 1 216 46 46 MET H H 7.463 0.01 1 217 46 46 MET C C 176.321 0.20 1 218 46 46 MET CA C 54.860 0.20 1 219 46 46 MET CB C 31.094 0.20 1 220 46 46 MET N N 116.547 0.05 1 221 47 47 GLY H H 7.991 0.01 1 222 47 47 GLY C C 173.666 0.20 1 223 47 47 GLY CA C 44.479 0.20 1 224 47 47 GLY N N 107.912 0.05 1 225 48 48 ALA H H 7.542 0.01 1 226 48 48 ALA C C 176.923 0.20 1 227 48 48 ALA CA C 51.864 0.20 1 228 48 48 ALA CB C 18.238 0.20 1 229 48 48 ALA N N 123.043 0.05 1 230 49 49 THR H H 9.321 0.01 1 231 49 49 THR C C 175.676 0.20 1 232 49 49 THR CA C 59.624 0.20 1 233 49 49 THR CB C 72.153 0.20 1 234 49 49 THR N N 111.366 0.05 1 235 50 50 LEU H H 10.390 0.01 1 236 50 50 LEU C C 178.892 0.20 1 237 50 50 LEU CA C 55.508 0.20 1 238 50 50 LEU CB C 39.249 0.20 1 239 50 50 LEU N N 119.518 0.05 1 240 51 51 LEU H H 7.706 0.01 1 241 51 51 LEU C C 176.943 0.20 1 242 51 51 LEU CA C 56.982 0.20 1 243 51 51 LEU CB C 40.745 0.20 1 244 51 51 LEU N N 119.286 0.05 1 245 52 52 ASP H H 6.871 0.01 1 246 52 52 ASP C C 176.904 0.20 1 247 52 52 ASP CA C 56.741 0.20 1 248 52 52 ASP CB C 40.865 0.20 1 249 52 52 ASP N N 115.613 0.05 1 250 53 53 VAL H H 6.853 0.01 1 251 53 53 VAL C C 179.787 0.20 1 252 53 53 VAL CA C 63.288 0.20 1 253 53 53 VAL CB C 31.826 0.20 1 254 53 53 VAL N N 117.503 0.05 1 255 54 54 ILE H H 7.654 0.01 1 256 54 54 ILE C C 177.237 0.20 1 257 54 54 ILE CA C 61.539 0.20 1 258 54 54 ILE CB C 38.932 0.20 1 259 54 54 ILE N N 109.210 0.05 1 260 55 55 GLN H H 8.088 0.01 1 261 55 55 GLN C C 177.331 0.20 1 262 55 55 GLN CA C 59.855 0.20 1 263 55 55 GLN CB C 26.784 0.20 1 264 55 55 GLN N N 121.295 0.05 1 265 56 56 SER H H 8.817 0.01 1 266 56 56 SER C C 177.425 0.20 1 267 56 56 SER CA C 60.057 0.20 1 268 56 56 SER CB C 62.670 0.20 1 269 56 56 SER N N 111.743 0.05 1 270 57 57 GLY H H 7.379 0.01 1 271 57 57 GLY C C 173.982 0.20 1 272 57 57 GLY CA C 45.926 0.20 1 273 57 57 GLY N N 108.156 0.05 1 274 58 58 VAL H H 7.400 0.01 1 275 58 58 VAL C C 176.399 0.20 1 276 58 58 VAL CA C 64.265 0.20 1 277 58 58 VAL CB C 31.338 0.20 1 278 58 58 VAL N N 119.502 0.05 1 279 59 59 GLU H H 7.851 0.01 1 280 59 59 GLU C C 176.452 0.20 1 281 59 59 GLU CA C 56.733 0.20 1 282 59 59 GLU CB C 29.103 0.20 1 283 59 59 GLU N N 114.278 0.05 1 284 60 60 ASN H H 7.429 0.01 1 285 60 60 ASN CA C 50.398 0.20 1 286 60 60 ASN CB C 38.165 0.20 1 287 60 60 ASN N N 114.316 0.05 1 288 61 61 LEU C C 177.012 0.20 1 289 61 61 LEU CA C 57.195 0.20 1 290 61 61 LEU CB C 40.441 0.20 1 291 62 62 ASP H H 9.037 0.01 1 292 62 62 ASP C C 175.166 0.20 1 293 62 62 ASP CA C 53.219 0.20 1 294 62 62 ASP CB C 37.362 0.20 1 295 62 62 ASP N N 115.247 0.05 1 296 63 63 SER H H 7.444 0.01 1 297 63 63 SER C C 172.684 0.20 1 298 63 63 SER CA C 60.194 0.20 1 299 63 63 SER CB C 63.565 0.20 1 300 63 63 SER N N 115.820 0.05 1 301 64 64 GLY H H 10.186 0.01 1 302 64 64 GLY C C 175.862 0.20 1 303 64 64 GLY CA C 45.419 0.20 1 304 64 64 GLY N N 112.719 0.05 1 305 65 65 VAL H H 9.823 0.01 1 306 65 65 VAL C C 175.638 0.20 1 307 65 65 VAL CA C 64.804 0.20 1 308 65 65 VAL CB C 31.156 0.20 1 309 65 65 VAL N N 125.457 0.05 1 310 66 66 GLY H H 7.921 0.01 1 311 66 66 GLY C C 170.704 0.20 1 312 66 66 GLY CA C 44.551 0.20 1 313 66 66 GLY N N 101.715 0.05 1 314 67 67 ILE H H 6.041 0.01 1 315 67 67 ILE C C 172.429 0.20 1 316 67 67 ILE CA C 56.810 0.20 1 317 67 67 ILE CB C 40.259 0.20 1 318 67 67 ILE N N 103.889 0.05 1 319 68 68 TYR H H 7.890 0.01 1 320 68 68 TYR C C 172.775 0.20 1 321 68 68 TYR N N 116.615 0.05 1 322 69 69 ALA H H 8.691 0.01 1 323 69 69 ALA N N 121.891 0.05 1 324 70 70 PRO C C 174.582 0.20 1 325 71 71 ASP H H 7.443 0.01 1 326 71 71 ASP C C 175.257 0.20 1 327 71 71 ASP CA C 51.409 0.20 1 328 71 71 ASP CB C 41.480 0.20 1 329 71 71 ASP N N 108.680 0.05 1 330 72 72 ALA H H 8.518 0.01 1 331 72 72 ALA C C 180.724 0.20 1 332 72 72 ALA CA C 55.108 0.20 1 333 72 72 ALA CB C 17.434 0.20 1 334 72 72 ALA N N 121.041 0.05 1 335 73 73 GLU H H 8.016 0.01 1 336 73 73 GLU C C 178.404 0.20 1 337 73 73 GLU CA C 57.962 0.20 1 338 73 73 GLU CB C 28.852 0.20 1 339 73 73 GLU N N 119.011 0.05 1 340 74 74 SER H H 8.547 0.01 1 341 74 74 SER CA C 64.006 0.20 1 342 74 74 SER N N 116.859 0.05 1 343 75 75 TYR H H 6.741 0.01 1 344 75 75 TYR C C 176.034 0.20 1 345 75 75 TYR CA C 62.581 0.20 1 346 75 75 TYR CB C 37.563 0.20 1 347 75 75 TYR N N 116.248 0.05 1 348 76 76 ARG H H 7.568 0.01 1 349 76 76 ARG C C 179.850 0.20 1 350 76 76 ARG CA C 57.439 0.20 1 351 76 76 ARG CB C 29.976 0.20 1 352 76 76 ARG N N 114.047 0.05 1 353 77 77 THR H H 8.919 0.01 1 354 77 77 THR C C 174.202 0.20 1 355 77 77 THR CA C 66.889 0.20 1 356 77 77 THR CB C 68.146 0.20 1 357 77 77 THR N N 122.212 0.05 1 358 78 78 PHE H H 7.929 0.01 1 359 78 78 PHE C C 176.075 0.20 1 360 78 78 PHE CA C 54.651 0.20 1 361 78 78 PHE CB C 35.799 0.20 1 362 78 78 PHE N N 113.848 0.05 1 363 79 79 GLY H H 7.700 0.01 1 364 79 79 GLY C C 171.639 0.20 1 365 79 79 GLY CA C 48.768 0.20 1 366 79 79 GLY N N 112.920 0.05 1 367 80 80 PRO C C 174.950 0.20 1 368 80 80 PRO CA C 64.947 0.20 1 369 80 80 PRO CB C 31.385 0.20 1 370 81 81 LEU H H 7.539 0.01 1 371 81 81 LEU C C 176.001 0.20 1 372 81 81 LEU CA C 54.578 0.20 1 373 81 81 LEU CB C 43.968 0.20 1 374 81 81 LEU N N 111.768 0.05 1 375 82 82 PHE H H 7.861 0.01 1 376 82 82 PHE C C 177.229 0.20 1 377 82 82 PHE CA C 63.448 0.20 1 378 82 82 PHE CB C 39.479 0.20 1 379 82 82 PHE N N 114.305 0.05 1 380 83 83 ASP H H 10.027 0.01 1 381 83 83 ASP C C 177.562 0.20 1 382 83 83 ASP CA C 59.913 0.20 1 383 83 83 ASP CB C 36.586 0.20 1 384 83 83 ASP N N 117.752 0.05 1 385 84 84 PRO C C 179.517 0.20 1 386 84 84 PRO CA C 64.868 0.20 1 387 84 84 PRO CB C 29.550 0.20 1 388 85 85 ILE H H 6.500 0.01 1 389 85 85 ILE C C 176.475 0.20 1 390 85 85 ILE CA C 66.274 0.20 1 391 85 85 ILE CB C 36.343 0.20 1 392 85 85 ILE N N 119.547 0.05 1 393 86 86 ILE H H 8.848 0.01 1 394 86 86 ILE C C 177.099 0.20 1 395 86 86 ILE CA C 66.162 0.20 1 396 86 86 ILE CB C 37.374 0.20 1 397 86 86 ILE N N 121.409 0.05 1 398 87 87 ASP H H 7.810 0.01 1 399 87 87 ASP C C 176.954 0.20 1 400 87 87 ASP CA C 56.813 0.20 1 401 87 87 ASP CB C 42.050 0.20 1 402 87 87 ASP N N 117.700 0.05 1 403 88 88 ASP H H 7.398 0.01 1 404 88 88 ASP C C 179.152 0.20 1 405 88 88 ASP CA C 55.636 0.20 1 406 88 88 ASP CB C 41.620 0.20 1 407 88 88 ASP N N 116.562 0.05 1 408 89 89 TYR H H 8.757 0.01 1 409 89 89 TYR C C 176.997 0.20 1 410 89 89 TYR CA C 62.310 0.20 1 411 89 89 TYR CB C 37.459 0.20 1 412 89 89 TYR N N 117.380 0.05 1 413 90 90 HIS H H 7.928 0.01 1 414 90 90 HIS C C 174.892 0.20 1 415 90 90 HIS CA C 56.969 0.20 1 416 90 90 HIS CB C 29.194 0.20 1 417 90 90 HIS N N 111.081 0.05 1 418 91 91 GLY H H 7.382 0.01 1 419 91 91 GLY C C 174.615 0.20 1 420 91 91 GLY CA C 46.585 0.20 1 421 91 91 GLY N N 107.243 0.05 1 422 92 92 GLY H H 8.371 0.01 1 423 92 92 GLY C C 173.024 0.20 1 424 92 92 GLY CA C 44.910 0.20 1 425 92 92 GLY N N 110.290 0.05 1 426 93 93 PHE H H 9.801 0.01 1 427 93 93 PHE C C 173.499 0.20 1 428 93 93 PHE CA C 59.572 0.20 1 429 93 93 PHE CB C 38.478 0.20 1 430 93 93 PHE N N 131.451 0.05 1 431 94 94 LYS H H 9.259 0.01 1 432 94 94 LYS C C 178.909 0.20 1 433 94 94 LYS CA C 54.496 0.20 1 434 94 94 LYS CB C 32.675 0.20 1 435 94 94 LYS N N 126.381 0.05 1 436 95 95 LEU H H 8.387 0.01 1 437 95 95 LEU C C 177.583 0.20 1 438 95 95 LEU CA C 57.680 0.20 1 439 95 95 LEU CB C 40.552 0.20 1 440 95 95 LEU N N 121.266 0.05 1 441 96 96 THR H H 6.708 0.01 1 442 96 96 THR C C 174.629 0.20 1 443 96 96 THR CA C 60.208 0.20 1 444 96 96 THR CB C 68.145 0.20 1 445 96 96 THR N N 101.314 0.05 1 446 97 97 ASP H H 6.875 0.01 1 447 97 97 ASP C C 174.567 0.20 1 448 97 97 ASP CA C 54.185 0.20 1 449 97 97 ASP CB C 40.466 0.20 1 450 97 97 ASP N N 122.263 0.05 1 451 98 98 LYS H H 7.898 0.01 1 452 98 98 LYS C C 175.212 0.20 1 453 98 98 LYS CA C 54.769 0.20 1 454 98 98 LYS CB C 34.530 0.20 1 455 98 98 LYS N N 115.323 0.05 1 456 99 99 HIS H H 8.971 0.01 1 457 99 99 HIS C C 173.167 0.20 1 458 99 99 HIS CA C 55.331 0.20 1 459 99 99 HIS CB C 31.042 0.20 1 460 99 99 HIS N N 127.594 0.05 1 461 101 101 PRO C C 175.956 0.20 1 462 101 101 PRO CA C 62.113 0.20 1 463 101 101 PRO CB C 31.039 0.20 1 464 102 102 LYS H H 7.818 0.01 1 465 102 102 LYS C C 176.381 0.20 1 466 102 102 LYS CA C 56.427 0.20 1 467 102 102 LYS CB C 31.257 0.20 1 468 102 102 LYS N N 124.221 0.05 1 469 103 103 GLU H H 8.529 0.01 1 470 103 103 GLU C C 173.507 0.20 1 471 103 103 GLU CA C 55.438 0.20 1 472 103 103 GLU CB C 30.210 0.20 1 473 103 103 GLU N N 129.472 0.05 1 474 104 104 TRP H H 8.323 0.01 1 475 104 104 TRP C C 179.756 0.20 1 476 104 104 TRP CA C 57.285 0.20 1 477 104 104 TRP CB C 30.790 0.20 1 478 104 104 TRP N N 125.883 0.05 1 479 105 105 GLY H H 8.585 0.01 1 480 105 105 GLY C C 171.952 0.20 1 481 105 105 GLY CA C 43.755 0.20 1 482 105 105 GLY N N 102.974 0.05 1 483 106 106 ASP H H 7.031 0.01 1 484 106 106 ASP C C 177.442 0.20 1 485 106 106 ASP CA C 52.342 0.20 1 486 106 106 ASP CB C 39.142 0.20 1 487 106 106 ASP N N 115.016 0.05 1 488 107 107 ILE H H 8.473 0.01 1 489 107 107 ILE C C 176.006 0.20 1 490 107 107 ILE CA C 64.093 0.20 1 491 107 107 ILE CB C 37.438 0.20 1 492 107 107 ILE N N 129.139 0.05 1 493 108 108 ASN H H 8.029 0.01 1 494 108 108 ASN C C 176.074 0.20 1 495 108 108 ASN CA C 54.547 0.20 1 496 108 108 ASN CB C 37.320 0.20 1 497 108 108 ASN N N 113.114 0.05 1 498 109 109 THR H H 7.547 0.01 1 499 109 109 THR C C 174.223 0.20 1 500 109 109 THR CA C 61.500 0.20 1 501 109 109 THR CB C 70.096 0.20 1 502 109 109 THR N N 107.127 0.05 1 503 110 110 LEU H H 7.365 0.01 1 504 110 110 LEU C C 176.673 0.20 1 505 110 110 LEU CA C 53.294 0.20 1 506 110 110 LEU CB C 40.073 0.20 1 507 110 110 LEU N N 123.314 0.05 1 508 111 111 VAL H H 7.534 0.01 1 509 111 111 VAL C C 174.665 0.20 1 510 111 111 VAL CA C 58.606 0.20 1 511 111 111 VAL CB C 34.338 0.20 1 512 111 111 VAL N N 110.444 0.05 1 513 112 112 ASP H H 7.427 0.01 1 514 112 112 ASP C C 176.812 0.20 1 515 112 112 ASP CA C 53.094 0.20 1 516 112 112 ASP CB C 39.428 0.20 1 517 112 112 ASP N N 115.123 0.05 1 518 113 113 LEU H H 8.673 0.01 1 519 113 113 LEU C C 176.568 0.20 1 520 113 113 LEU CA C 55.418 0.20 1 521 113 113 LEU CB C 43.429 0.20 1 522 113 113 LEU N N 125.544 0.05 1 523 114 114 ASP H H 8.010 0.01 1 524 114 114 ASP C C 173.258 0.20 1 525 114 114 ASP CA C 52.337 0.20 1 526 114 114 ASP CB C 42.188 0.20 1 527 114 114 ASP N N 109.249 0.05 1 528 115 115 PRO C C 178.467 0.20 1 529 115 115 PRO CA C 64.296 0.20 1 530 115 115 PRO CB C 30.700 0.20 1 531 116 116 GLY H H 8.392 0.01 1 532 116 116 GLY C C 176.099 0.20 1 533 116 116 GLY CA C 44.992 0.20 1 534 116 116 GLY N N 105.637 0.05 1 535 117 117 GLY H H 7.651 0.01 1 536 117 117 GLY C C 175.084 0.20 1 537 117 117 GLY CA C 46.564 0.20 1 538 117 117 GLY N N 108.313 0.05 1 539 118 118 GLN H H 8.619 0.01 1 540 118 118 GLN C C 176.048 0.20 1 541 118 118 GLN CA C 56.858 0.20 1 542 118 118 GLN CB C 28.841 0.20 1 543 118 118 GLN N N 119.208 0.05 1 544 119 119 PHE H H 9.931 0.01 1 545 119 119 PHE C C 175.973 0.20 1 546 119 119 PHE CA C 59.247 0.20 1 547 119 119 PHE CB C 41.176 0.20 1 548 119 119 PHE N N 117.728 0.05 1 549 120 120 ILE H H 9.303 0.01 1 550 120 120 ILE C C 175.787 0.20 1 551 120 120 ILE CA C 61.575 0.20 1 552 120 120 ILE CB C 38.269 0.20 1 553 120 120 ILE N N 120.047 0.05 1 554 121 121 ILE H H 9.111 0.01 1 555 121 121 ILE C C 177.727 0.20 1 556 121 121 ILE CA C 62.269 0.20 1 557 121 121 ILE CB C 38.405 0.20 1 558 121 121 ILE N N 129.195 0.05 1 559 122 122 SER H H 7.262 0.01 1 560 122 122 SER C C 173.976 0.20 1 561 122 122 SER CA C 58.222 0.20 1 562 122 122 SER CB C 62.718 0.20 1 563 122 122 SER N N 111.838 0.05 1 564 123 123 THR H H 8.634 0.01 1 565 123 123 THR C C 171.210 0.20 1 566 123 123 THR CA C 63.124 0.20 1 567 123 123 THR CB C 70.201 0.20 1 568 123 123 THR N N 121.518 0.05 1 569 124 124 ARG H H 8.983 0.01 1 570 124 124 ARG C C 173.313 0.20 1 571 124 124 ARG CA C 53.379 0.20 1 572 124 124 ARG CB C 34.584 0.20 1 573 124 124 ARG N N 127.159 0.05 1 574 125 125 VAL H H 9.269 0.01 1 575 125 125 VAL C C 172.830 0.20 1 576 125 125 VAL CA C 60.744 0.20 1 577 125 125 VAL CB C 33.615 0.20 1 578 125 125 VAL N N 123.037 0.05 1 579 126 126 ARG H H 8.117 0.01 1 580 126 126 ARG C C 175.916 0.20 1 581 126 126 ARG CA C 50.994 0.20 1 582 126 126 ARG CB C 35.442 0.20 1 583 126 126 ARG N N 121.056 0.05 1 584 127 127 CYS H H 8.823 0.01 1 585 127 127 CYS C C 173.034 0.20 1 586 127 127 CYS CA C 57.035 0.20 1 587 127 127 CYS CB C 31.659 0.20 1 588 127 127 CYS N N 117.494 0.05 1 589 128 128 GLY H H 9.273 0.01 1 590 128 128 GLY C C 171.263 0.20 1 591 128 128 GLY CA C 43.734 0.20 1 592 128 128 GLY N N 107.622 0.05 1 593 129 129 ARG H H 8.415 0.01 1 594 129 129 ARG C C 173.680 0.20 1 595 129 129 ARG CA C 52.602 0.20 1 596 129 129 ARG CB C 36.222 0.20 1 597 129 129 ARG N N 118.294 0.05 1 598 130 130 SER H H 9.124 0.01 1 599 130 130 SER C C 174.301 0.20 1 600 130 130 SER CA C 56.017 0.20 1 601 130 130 SER CB C 63.100 0.20 1 602 130 130 SER N N 115.175 0.05 1 603 131 131 LEU H H 13.063 0.01 1 604 131 131 LEU C C 178.026 0.20 1 605 131 131 LEU CA C 55.313 0.20 1 606 131 131 LEU CB C 41.552 0.20 1 607 131 131 LEU N N 132.719 0.05 1 608 132 132 GLN H H 8.300 0.01 1 609 132 132 GLN C C 176.879 0.20 1 610 132 132 GLN CA C 56.891 0.20 1 611 132 132 GLN CB C 28.122 0.20 1 612 132 132 GLN N N 123.523 0.05 1 613 133 133 GLY H H 8.635 0.01 1 614 133 133 GLY C C 173.275 0.20 1 615 133 133 GLY CA C 44.305 0.20 1 616 133 133 GLY N N 110.995 0.05 1 617 134 134 TYR H H 7.372 0.01 1 618 134 134 TYR C C 173.414 0.20 1 619 134 134 TYR CA C 55.088 0.20 1 620 134 134 TYR CB C 40.133 0.20 1 621 134 134 TYR N N 118.074 0.05 1 622 138 138 PRO C C 176.877 0.20 1 623 138 138 PRO CA C 65.063 0.20 1 624 138 138 PRO CB C 30.927 0.20 1 625 139 139 CYS H H 7.853 0.01 1 626 139 139 CYS C C 174.283 0.20 1 627 139 139 CYS CA C 57.924 0.20 1 628 139 139 CYS CB C 29.736 0.20 1 629 139 139 CYS N N 110.248 0.05 1 630 140 140 LEU H H 7.077 0.01 1 631 140 140 LEU C C 177.995 0.20 1 632 140 140 LEU CA C 54.694 0.20 1 633 140 140 LEU CB C 42.229 0.20 1 634 140 140 LEU N N 121.820 0.05 1 635 141 141 THR H H 8.421 0.01 1 636 141 141 THR C C 174.925 0.20 1 637 141 141 THR CA C 59.253 0.20 1 638 141 141 THR CB C 70.543 0.20 1 639 141 141 THR N N 111.723 0.05 1 640 142 142 ALA H H 8.016 0.01 1 641 142 142 ALA C C 179.644 0.20 1 642 142 142 ALA CA C 55.468 0.20 1 643 142 142 ALA CB C 16.151 0.20 1 644 142 142 ALA N N 123.296 0.05 1 645 143 143 GLU H H 8.229 0.01 1 646 143 143 GLU C C 179.626 0.20 1 647 143 143 GLU CA C 59.487 0.20 1 648 143 143 GLU CB C 27.947 0.20 1 649 143 143 GLU N N 114.864 0.05 1 650 144 144 GLN H H 7.711 0.01 1 651 144 144 GLN C C 178.037 0.20 1 652 144 144 GLN CA C 59.054 0.20 1 653 144 144 GLN CB C 28.652 0.20 1 654 144 144 GLN N N 119.706 0.05 1 655 145 145 TYR H H 8.078 0.01 1 656 145 145 TYR C C 178.589 0.20 1 657 145 145 TYR CA C 63.753 0.20 1 658 145 145 TYR CB C 37.406 0.20 1 659 145 145 TYR N N 118.002 0.05 1 660 146 146 LYS H H 7.376 0.01 1 661 146 146 LYS C C 178.625 0.20 1 662 146 146 LYS CA C 58.879 0.20 1 663 146 146 LYS CB C 31.480 0.20 1 664 146 146 LYS N N 115.860 0.05 1 665 147 147 GLU H H 8.224 0.01 1 666 147 147 GLU C C 179.441 0.20 1 667 147 147 GLU CA C 58.709 0.20 1 668 147 147 GLU CB C 29.663 0.20 1 669 147 147 GLU N N 121.526 0.05 1 670 148 148 MET H H 8.528 0.01 1 671 148 148 MET C C 177.315 0.20 1 672 148 148 MET CA C 59.192 0.20 1 673 148 148 MET CB C 34.306 0.20 1 674 148 148 MET N N 119.160 0.05 1 675 149 149 GLU H H 7.752 0.01 1 676 149 149 GLU C C 178.483 0.20 1 677 149 149 GLU CA C 59.456 0.20 1 678 149 149 GLU CB C 28.858 0.20 1 679 149 149 GLU N N 118.398 0.05 1 680 150 150 GLU H H 7.935 0.01 1 681 150 150 GLU C C 178.485 0.20 1 682 150 150 GLU CA C 59.201 0.20 1 683 150 150 GLU CB C 28.554 0.20 1 684 151 151 LYS H H 7.926 0.01 1 685 151 151 LYS C C 179.642 0.20 1 686 151 151 LYS CA C 58.727 0.20 1 687 151 151 LYS CB C 31.628 0.20 1 688 151 151 LYS N N 120.295 0.05 1 689 152 152 VAL H H 8.709 0.01 1 690 152 152 VAL C C 177.671 0.20 1 691 152 152 VAL CA C 66.479 0.20 1 692 152 152 VAL CB C 30.658 0.20 1 693 152 152 VAL N N 119.367 0.05 1 694 153 153 SER H H 8.517 0.01 1 695 153 153 SER C C 177.519 0.20 1 696 153 153 SER CA C 61.956 0.20 1 697 153 153 SER CB C 60.802 0.20 1 698 153 153 SER N N 115.419 0.05 1 699 154 154 SER H H 7.874 0.01 1 700 154 154 SER C C 177.995 0.20 1 701 154 154 SER CA C 61.316 0.20 1 702 154 154 SER CB C 62.626 0.20 1 703 154 154 SER N N 117.527 0.05 1 704 155 155 THR H H 7.536 0.01 1 705 155 155 THR C C 177.023 0.20 1 706 155 155 THR CA C 66.629 0.20 1 707 155 155 THR CB C 67.713 0.20 1 708 155 155 THR N N 120.004 0.05 1 709 156 156 LEU H H 8.321 0.01 1 710 156 156 LEU C C 178.060 0.20 1 711 156 156 LEU CA C 56.366 0.20 1 712 156 156 LEU CB C 38.436 0.20 1 713 156 156 LEU N N 121.102 0.05 1 714 157 157 SER H H 7.691 0.01 1 715 157 157 SER C C 173.963 0.20 1 716 157 157 SER CA C 60.776 0.20 1 717 157 157 SER CB C 62.420 0.20 1 718 157 157 SER N N 115.188 0.05 1 719 158 158 SER H H 7.395 0.01 1 720 158 158 SER C C 174.845 0.20 1 721 158 158 SER CA C 58.219 0.20 1 722 158 158 SER CB C 64.088 0.20 1 723 158 158 SER N N 114.117 0.05 1 724 159 159 MET H H 7.160 0.01 1 725 159 159 MET C C 176.455 0.20 1 726 159 159 MET CA C 55.212 0.20 1 727 159 159 MET CB C 31.167 0.20 1 728 159 159 MET N N 120.595 0.05 1 729 160 160 GLU H H 8.485 0.01 1 730 160 160 GLU CA C 54.527 0.20 1 731 160 160 GLU CB C 33.337 0.20 1 732 160 160 GLU N N 119.903 0.05 1 733 161 161 ASP H H 8.962 0.01 1 734 161 161 ASP C C 177.505 0.20 1 735 161 161 ASP CA C 55.440 0.20 1 736 161 161 ASP CB C 39.159 0.20 1 737 161 161 ASP N N 119.827 0.05 1 738 162 162 GLU H H 8.495 0.01 1 739 162 162 GLU C C 175.795 0.20 1 740 162 162 GLU CA C 58.245 0.20 1 741 162 162 GLU CB C 28.785 0.20 1 742 162 162 GLU N N 123.923 0.05 1 743 163 163 LEU H H 7.369 0.01 1 744 163 163 LEU C C 173.780 0.20 1 745 163 163 LEU CA C 53.287 0.20 1 746 163 163 LEU CB C 39.582 0.20 1 747 163 163 LEU N N 114.618 0.05 1 748 164 164 LYS H H 6.565 0.01 1 749 164 164 LYS C C 177.054 0.20 1 750 164 164 LYS CA C 55.958 0.20 1 751 164 164 LYS CB C 32.302 0.20 1 752 164 164 LYS N N 116.861 0.05 1 753 165 165 GLY H H 8.436 0.01 1 754 165 165 GLY C C 171.539 0.20 1 755 165 165 GLY CA C 46.330 0.20 1 756 165 165 GLY N N 112.046 0.05 1 757 166 166 THR H H 6.498 0.01 1 758 166 166 THR C C 170.075 0.20 1 759 166 166 THR CA C 60.599 0.20 1 760 166 166 THR CB C 71.863 0.20 1 761 166 166 THR N N 115.810 0.05 1 762 167 167 TYR H H 8.344 0.01 1 763 167 167 TYR C C 172.544 0.20 1 764 167 167 TYR CA C 57.349 0.20 1 765 167 167 TYR CB C 38.760 0.20 1 766 167 167 TYR N N 123.609 0.05 1 767 168 168 TYR H H 8.582 0.01 1 768 168 168 TYR C C 171.781 0.20 1 769 168 168 TYR CA C 53.818 0.20 1 770 168 168 TYR CB C 36.879 0.20 1 771 168 168 TYR N N 129.271 0.05 1 772 169 169 PRO C C 178.176 0.20 1 773 169 169 PRO CA C 61.341 0.20 1 774 170 170 LEU H H 9.156 0.01 1 775 170 170 LEU C C 180.082 0.20 1 776 170 170 LEU CA C 56.567 0.20 1 777 170 170 LEU CB C 41.108 0.20 1 778 170 170 LEU N N 122.662 0.05 1 779 171 171 THR H H 8.135 0.01 1 780 171 171 THR C C 174.921 0.20 1 781 171 171 THR CA C 64.398 0.20 1 782 171 171 THR CB C 67.879 0.20 1 783 171 171 THR N N 113.700 0.05 1 784 172 172 GLY H H 8.076 0.01 1 785 172 172 GLY C C 173.455 0.20 1 786 172 172 GLY CA C 44.368 0.20 1 787 172 172 GLY N N 112.900 0.05 1 788 173 173 MET H H 7.258 0.01 1 789 173 173 MET C C 176.559 0.20 1 790 173 173 MET CA C 55.279 0.20 1 791 173 173 MET CB C 33.924 0.20 1 792 173 173 MET N N 122.311 0.05 1 793 174 174 SER H H 9.022 0.01 1 794 174 174 SER C C 175.038 0.20 1 795 174 174 SER CA C 57.467 0.20 1 796 174 174 SER CB C 63.540 0.20 1 797 174 174 SER N N 124.640 0.05 1 798 175 175 LYS H H 8.811 0.01 1 799 175 175 LYS C C 178.848 0.20 1 800 175 175 LYS CA C 58.393 0.20 1 801 175 175 LYS CB C 30.385 0.20 1 802 175 175 LYS N N 124.375 0.05 1 803 176 176 ALA H H 8.206 0.01 1 804 176 176 ALA C C 180.632 0.20 1 805 176 176 ALA CA C 54.422 0.20 1 806 176 176 ALA CB C 17.211 0.20 1 807 176 176 ALA N N 119.959 0.05 1 808 177 177 THR H H 7.558 0.01 1 809 177 177 THR C C 175.111 0.20 1 810 177 177 THR CA C 65.758 0.20 1 811 177 177 THR CB C 67.906 0.20 1 812 177 177 THR N N 117.701 0.05 1 813 178 178 GLN H H 8.011 0.01 1 814 178 178 GLN C C 177.123 0.20 1 815 178 178 GLN CA C 58.523 0.20 1 816 178 178 GLN CB C 27.435 0.20 1 817 178 178 GLN N N 121.116 0.05 1 818 179 179 GLN H H 8.236 0.01 1 819 179 179 GLN C C 177.659 0.20 1 820 179 179 GLN CA C 57.608 0.20 1 821 179 179 GLN CB C 27.517 0.20 1 822 179 179 GLN N N 115.571 0.05 1 823 180 180 GLN H H 7.599 0.01 1 824 180 180 GLN C C 177.772 0.20 1 825 180 180 GLN CA C 58.387 0.20 1 826 180 180 GLN CB C 27.439 0.20 1 827 180 180 GLN N N 118.584 0.05 1 828 181 181 LEU H H 7.886 0.01 1 829 181 181 LEU C C 180.637 0.20 1 830 181 181 LEU CA C 57.322 0.20 1 831 181 181 LEU CB C 43.377 0.20 1 832 181 181 LEU N N 116.552 0.05 1 833 182 182 ILE H H 7.920 0.01 1 834 182 182 ILE C C 179.981 0.20 1 835 182 182 ILE CA C 64.628 0.20 1 836 182 182 ILE CB C 37.358 0.20 1 837 182 182 ILE N N 122.630 0.05 1 838 183 183 ASP H H 8.930 0.01 1 839 183 183 ASP C C 177.608 0.20 1 840 183 183 ASP CA C 56.688 0.20 1 841 183 183 ASP CB C 38.944 0.20 1 842 183 183 ASP N N 125.434 0.05 1 843 184 184 ASP H H 7.780 0.01 1 844 184 184 ASP C C 173.908 0.20 1 845 184 184 ASP CA C 53.963 0.20 1 846 184 184 ASP CB C 40.345 0.20 1 847 184 184 ASP N N 116.414 0.05 1 848 185 185 HIS H H 7.533 0.01 1 849 185 185 HIS C C 173.327 0.20 1 850 185 185 HIS CA C 56.225 0.20 1 851 185 185 HIS CB C 25.455 0.20 1 852 185 185 HIS N N 107.744 0.05 1 853 186 186 PHE H H 7.931 0.01 1 854 186 186 PHE C C 176.164 0.20 1 855 186 186 PHE N N 114.583 0.05 1 856 187 187 LEU H H 7.165 0.01 1 857 187 187 LEU C C 172.891 0.20 1 858 187 187 LEU CA C 52.854 0.20 1 859 187 187 LEU CB C 45.130 0.20 1 860 187 187 LEU N N 120.749 0.05 1 861 188 188 PHE C C 172.841 0.20 1 862 188 188 PHE CA C 53.393 0.20 1 863 188 188 PHE CB C 37.261 0.20 1 864 189 189 LYS H H 8.009 0.01 1 865 189 189 LYS C C 175.315 0.20 1 866 189 189 LYS CA C 54.753 0.20 1 867 189 189 LYS CB C 32.288 0.20 1 868 189 189 LYS N N 118.121 0.05 1 869 190 190 GLU H H 8.090 0.01 1 870 190 190 GLU C C 176.281 0.20 1 871 190 190 GLU CA C 54.693 0.20 1 872 190 190 GLU CB C 30.623 0.20 1 873 190 190 GLU N N 118.702 0.05 1 874 191 191 GLY H H 7.756 0.01 1 875 191 191 GLY C C 174.056 0.20 1 876 191 191 GLY CA C 45.535 0.20 1 877 191 191 GLY N N 109.893 0.05 1 878 192 192 ASP H H 7.951 0.01 1 879 192 192 ASP C C 176.878 0.20 1 880 192 192 ASP CA C 53.485 0.20 1 881 192 192 ASP CB C 41.285 0.20 1 882 192 192 ASP N N 120.773 0.05 1 883 194 194 PHE C C 178.368 0.20 1 884 194 194 PHE CA C 60.633 0.20 1 885 195 195 LEU H H 7.789 0.01 1 886 195 195 LEU C C 179.938 0.20 1 887 195 195 LEU CA C 56.282 0.20 1 888 195 195 LEU CB C 41.181 0.20 1 889 195 195 LEU N N 119.123 0.05 1 890 196 196 GLN H H 9.126 0.01 1 891 196 196 GLN C C 181.378 0.20 1 892 196 196 GLN CA C 58.863 0.20 1 893 196 196 GLN CB C 27.563 0.20 1 894 196 196 GLN N N 120.675 0.05 1 895 197 197 THR H H 7.217 0.01 1 896 197 197 THR C C 174.058 0.20 1 897 197 197 THR CA C 63.115 0.20 1 898 197 197 THR CB C 68.917 0.20 1 899 197 197 THR N N 106.814 0.05 1 900 198 198 ALA H H 6.717 0.01 1 901 198 198 ALA C C 176.529 0.20 1 902 198 198 ALA CA C 50.636 0.20 1 903 198 198 ALA CB C 18.562 0.20 1 904 198 198 ALA N N 120.750 0.05 1 905 199 199 ASN H H 7.665 0.01 1 906 199 199 ASN C C 174.351 0.20 1 907 199 199 ASN CA C 53.756 0.20 1 908 199 199 ASN CB C 34.963 0.20 1 909 199 199 ASN N N 111.759 0.05 1 910 200 200 ALA H H 7.309 0.01 1 911 200 200 ALA C C 175.954 0.20 1 912 200 200 ALA CA C 51.459 0.20 1 913 200 200 ALA CB C 21.096 0.20 1 914 200 200 ALA N N 113.144 0.05 1 915 201 201 CYS H H 8.297 0.01 1 916 201 201 CYS C C 175.291 0.20 1 917 201 201 CYS CA C 55.924 0.20 1 918 201 201 CYS CB C 28.020 0.20 1 919 201 201 CYS N N 115.413 0.05 1 920 202 202 ARG H H 8.890 0.01 1 921 202 202 ARG C C 176.805 0.20 1 922 202 202 ARG CA C 57.693 0.20 1 923 202 202 ARG CB C 28.707 0.20 1 924 202 202 ARG N N 123.183 0.05 1 925 203 203 TYR H H 8.475 0.01 1 926 203 203 TYR C C 174.563 0.20 1 927 203 203 TYR CA C 57.132 0.20 1 928 203 203 TYR CB C 34.438 0.20 1 929 203 203 TYR N N 113.906 0.05 1 930 204 204 TRP H H 7.335 0.01 1 931 204 204 TRP C C 175.578 0.20 1 932 204 204 TRP CA C 55.926 0.20 1 933 204 204 TRP CB C 28.266 0.20 1 934 204 204 TRP N N 122.108 0.05 1 935 205 205 PRO C C 173.776 0.20 1 936 205 205 PRO CA C 63.589 0.20 1 937 205 205 PRO CB C 31.642 0.20 1 938 206 206 THR H H 8.983 0.01 1 939 206 206 THR C C 174.829 0.20 1 940 206 206 THR CA C 65.201 0.20 1 941 206 206 THR CB C 67.814 0.20 1 942 206 206 THR N N 124.275 0.05 1 943 207 207 GLY H H 8.795 0.01 1 944 207 207 GLY C C 171.796 0.20 1 945 207 207 GLY CA C 44.883 0.20 1 946 207 207 GLY N N 113.819 0.05 1 947 208 208 ARG H H 7.476 0.01 1 948 208 208 ARG C C 177.798 0.20 1 949 208 208 ARG CA C 53.902 0.20 1 950 208 208 ARG CB C 32.388 0.20 1 951 208 208 ARG N N 118.102 0.05 1 952 209 209 GLY H H 8.257 0.01 1 953 209 209 GLY C C 170.257 0.20 1 954 209 209 GLY CA C 46.030 0.20 1 955 209 209 GLY N N 105.653 0.05 1 956 210 210 ILE H H 8.286 0.01 1 957 210 210 ILE C C 171.357 0.20 1 958 210 210 ILE CA C 57.162 0.20 1 959 210 210 ILE CB C 41.546 0.20 1 960 210 210 ILE N N 117.119 0.05 1 961 211 211 PHE H H 9.677 0.01 1 962 211 211 PHE C C 175.569 0.20 1 963 211 211 PHE CA C 54.002 0.20 1 964 211 211 PHE CB C 43.549 0.20 1 965 211 211 PHE N N 128.418 0.05 1 966 212 212 HIS H H 7.545 0.01 1 967 212 212 HIS C C 175.273 0.20 1 968 212 212 HIS CA C 54.590 0.20 1 969 212 212 HIS CB C 31.453 0.20 1 970 212 212 HIS N N 118.512 0.05 1 971 213 213 ASN H H 8.468 0.01 1 972 213 213 ASN C C 177.510 0.20 1 973 213 213 ASN CA C 51.712 0.20 1 974 213 213 ASN CB C 38.034 0.20 1 975 213 213 ASN N N 119.908 0.05 1 976 214 214 ASP H H 9.060 0.01 1 977 214 214 ASP C C 178.040 0.20 1 978 214 214 ASP CA C 57.696 0.20 1 979 214 214 ASP CB C 38.867 0.20 1 980 214 214 ASP N N 125.195 0.05 1 981 215 215 ALA H H 8.044 0.01 1 982 215 215 ALA C C 175.577 0.20 1 983 215 215 ALA CA C 52.174 0.20 1 984 215 215 ALA CB C 18.550 0.20 1 985 215 215 ALA N N 118.296 0.05 1 986 216 216 LYS H H 7.650 0.01 1 987 216 216 LYS C C 173.474 0.20 1 988 216 216 LYS CA C 58.532 0.20 1 989 216 216 LYS CB C 27.902 0.20 1 990 216 216 LYS N N 113.467 0.05 1 991 217 217 THR H H 8.220 0.01 1 992 217 217 THR C C 175.225 0.20 1 993 217 217 THR CA C 59.453 0.20 1 994 217 217 THR CB C 70.378 0.20 1 995 217 217 THR N N 104.626 0.05 1 996 218 218 PHE H H 7.642 0.01 1 997 218 218 PHE C C 173.149 0.20 1 998 218 218 PHE CA C 54.799 0.20 1 999 218 218 PHE CB C 41.631 0.20 1 1000 218 218 PHE N N 121.393 0.05 1 1001 219 219 LEU H H 8.787 0.01 1 1002 219 219 LEU C C 174.059 0.20 1 1003 219 219 LEU CA C 52.230 0.20 1 1004 219 219 LEU CB C 44.694 0.20 1 1005 219 219 LEU N N 124.821 0.05 1 1006 220 220 VAL H H 9.241 0.01 1 1007 220 220 VAL C C 176.705 0.20 1 1008 220 220 VAL CA C 59.374 0.20 1 1009 220 220 VAL CB C 35.377 0.20 1 1010 220 220 VAL N N 117.497 0.05 1 1011 221 221 TRP H H 9.308 0.01 1 1012 221 221 TRP C C 176.272 0.20 1 1013 221 221 TRP CA C 52.954 0.20 1 1014 221 221 TRP CB C 31.418 0.20 1 1015 221 221 TRP N N 125.702 0.05 1 1016 222 222 VAL H H 9.156 0.01 1 1017 222 222 VAL C C 174.305 0.20 1 1018 222 222 VAL CA C 61.739 0.20 1 1019 222 222 VAL CB C 31.831 0.20 1 1020 222 222 VAL N N 127.815 0.05 1 1021 223 223 ASN H H 9.061 0.01 1 1022 223 223 ASN C C 173.130 0.20 1 1023 223 223 ASN CA C 55.150 0.20 1 1024 223 223 ASN CB C 35.548 0.20 1 1025 223 223 ASN N N 118.667 0.05 1 1026 227 227 HIS C C 177.293 0.20 1 1027 227 227 HIS CA C 57.701 0.20 1 1028 227 227 HIS CB C 31.019 0.20 1 1029 228 228 LEU H H 8.019 0.01 1 1030 228 228 LEU C C 177.730 0.20 1 1031 228 228 LEU CA C 54.369 0.20 1 1032 228 228 LEU CB C 46.185 0.20 1 1033 228 228 LEU N N 110.311 0.05 1 1034 229 229 ARG H H 8.179 0.01 1 1035 229 229 ARG C C 174.255 0.20 1 1036 229 229 ARG CA C 53.614 0.20 1 1037 229 229 ARG CB C 31.243 0.20 1 1038 229 229 ARG N N 117.421 0.05 1 1039 230 230 ILE H H 8.676 0.01 1 1040 230 230 ILE C C 173.714 0.20 1 1041 230 230 ILE CA C 61.302 0.20 1 1042 230 230 ILE CB C 38.766 0.20 1 1043 230 230 ILE N N 124.566 0.05 1 1044 231 231 ILE H H 8.999 0.01 1 1045 231 231 ILE C C 173.595 0.20 1 1046 231 231 ILE CA C 60.619 0.20 1 1047 231 231 ILE CB C 40.876 0.20 1 1048 231 231 ILE N N 126.473 0.05 1 1049 232 232 SER H H 8.424 0.01 1 1050 232 232 SER C C 173.884 0.20 1 1051 232 232 SER CA C 53.314 0.20 1 1052 232 232 SER CB C 64.918 0.20 1 1053 232 232 SER N N 119.358 0.05 1 1054 233 233 MET H H 8.857 0.01 1 1055 233 233 MET C C 173.051 0.20 1 1056 233 233 MET CA C 55.028 0.20 1 1057 233 233 MET CB C 35.605 0.20 1 1058 233 233 MET N N 122.477 0.05 1 1059 234 234 GLN H H 8.243 0.01 1 1060 234 234 GLN C C 173.875 0.20 1 1061 234 234 GLN CA C 54.361 0.20 1 1062 234 234 GLN CB C 30.857 0.20 1 1063 234 234 GLN N N 110.933 0.05 1 1064 235 235 LYS H H 8.284 0.01 1 1065 235 235 LYS C C 178.016 0.20 1 1066 235 235 LYS CA C 55.942 0.20 1 1067 235 235 LYS CB C 31.961 0.20 1 1068 235 235 LYS N N 117.391 0.05 1 1069 236 236 GLY H H 8.463 0.01 1 1070 236 236 GLY C C 173.219 0.20 1 1071 236 236 GLY CA C 44.171 0.20 1 1072 236 236 GLY N N 111.557 0.05 1 1073 237 237 GLY H H 8.581 0.01 1 1074 237 237 GLY C C 175.418 0.20 1 1075 237 237 GLY CA C 45.470 0.20 1 1076 237 237 GLY N N 105.896 0.05 1 1077 238 238 ASP H H 8.494 0.01 1 1078 238 238 ASP C C 174.215 0.20 1 1079 238 238 ASP CA C 53.064 0.20 1 1080 238 238 ASP CB C 37.244 0.20 1 1081 238 238 ASP N N 119.910 0.05 1 1082 239 239 LEU H H 8.360 0.01 1 1083 239 239 LEU C C 176.635 0.20 1 1084 239 239 LEU CA C 56.464 0.20 1 1085 239 239 LEU CB C 41.134 0.20 1 1086 239 239 LEU N N 128.185 0.05 1 1087 240 240 LYS H H 6.867 0.01 1 1088 240 240 LYS C C 177.507 0.20 1 1089 240 240 LYS CA C 60.266 0.20 1 1090 240 240 LYS CB C 30.274 0.20 1 1091 240 240 LYS N N 117.213 0.05 1 1092 241 241 THR H H 7.204 0.01 1 1093 241 241 THR C C 177.007 0.20 1 1094 241 241 THR CA C 65.996 0.20 1 1095 241 241 THR CB C 67.081 0.20 1 1096 241 241 THR N N 115.702 0.05 1 1097 242 242 VAL H H 7.674 0.01 1 1098 242 242 VAL C C 178.989 0.20 1 1099 242 242 VAL CA C 66.039 0.20 1 1100 242 242 VAL CB C 31.261 0.20 1 1101 242 242 VAL N N 120.674 0.05 1 1102 243 243 TYR H H 9.147 0.01 1 1103 243 243 TYR C C 175.544 0.20 1 1104 243 243 TYR CA C 60.958 0.20 1 1105 243 243 TYR CB C 38.800 0.20 1 1106 243 243 TYR N N 122.444 0.05 1 1107 244 244 LYS H H 8.367 0.01 1 1108 244 244 LYS C C 178.030 0.20 1 1109 244 244 LYS CA C 62.524 0.20 1 1110 244 244 LYS CB C 31.326 0.20 1 1111 244 244 LYS N N 118.210 0.05 1 1112 245 245 ARG H H 7.322 0.01 1 1113 245 245 ARG C C 176.742 0.20 1 1114 245 245 ARG CA C 58.698 0.20 1 1115 245 245 ARG CB C 28.633 0.20 1 1116 245 245 ARG N N 118.738 0.05 1 1117 246 246 LEU H H 6.933 0.01 1 1118 246 246 LEU C C 176.947 0.20 1 1119 246 246 LEU CA C 57.299 0.20 1 1120 246 246 LEU CB C 40.251 0.20 1 1121 246 246 LEU N N 118.039 0.05 1 1122 247 247 VAL H H 7.787 0.01 1 1123 247 247 VAL C C 177.035 0.20 1 1124 247 247 VAL CA C 65.319 0.20 1 1125 247 247 VAL CB C 29.540 0.20 1 1126 247 247 VAL N N 118.078 0.05 1 1127 248 248 THR H H 7.165 0.01 1 1128 248 248 THR C C 176.652 0.20 1 1129 248 248 THR CA C 65.111 0.20 1 1130 248 248 THR CB C 68.347 0.20 1 1131 248 248 THR N N 111.807 0.05 1 1132 249 249 ALA H H 7.628 0.01 1 1133 249 249 ALA C C 179.146 0.20 1 1134 249 249 ALA CA C 54.751 0.20 1 1135 249 249 ALA CB C 19.614 0.20 1 1136 249 249 ALA N N 122.522 0.05 1 1137 250 250 VAL H H 8.993 0.01 1 1138 250 250 VAL C C 177.708 0.20 1 1139 250 250 VAL CA C 67.262 0.20 1 1140 250 250 VAL CB C 30.240 0.20 1 1141 250 250 VAL N N 117.953 0.05 1 1142 251 251 ASP H H 8.239 0.01 1 1143 251 251 ASP C C 179.453 0.20 1 1144 251 251 ASP CA C 57.160 0.20 1 1145 251 251 ASP CB C 38.379 0.20 1 1146 251 251 ASP N N 118.511 0.05 1 1147 252 252 ASN H H 7.479 0.01 1 1148 252 252 ASN C C 178.425 0.20 1 1149 252 252 ASN CA C 56.281 0.20 1 1150 252 252 ASN CB C 38.699 0.20 1 1151 252 252 ASN N N 117.567 0.05 1 1152 253 253 ILE H H 8.530 0.01 1 1153 253 253 ILE C C 178.063 0.20 1 1154 253 253 ILE CA C 65.936 0.20 1 1155 253 253 ILE CB C 37.300 0.20 1 1156 253 253 ILE N N 120.966 0.05 1 1157 254 254 GLU H H 9.004 0.01 1 1158 254 254 GLU C C 177.035 0.20 1 1159 254 254 GLU CA C 58.013 0.20 1 1160 254 254 GLU CB C 29.234 0.20 1 1161 254 254 GLU N N 119.669 0.05 1 1162 255 255 SER H H 7.184 0.01 1 1163 255 255 SER C C 174.274 0.20 1 1164 255 255 SER CA C 59.628 0.20 1 1165 255 255 SER CB C 62.856 0.20 1 1166 255 255 SER N N 111.123 0.05 1 1167 256 256 LYS H H 7.389 0.01 1 1168 256 256 LYS C C 175.697 0.20 1 1169 256 256 LYS CA C 56.204 0.20 1 1170 256 256 LYS CB C 34.977 0.20 1 1171 256 256 LYS N N 119.836 0.05 1 1172 257 257 LEU H H 7.472 0.01 1 1173 257 257 LEU C C 171.817 0.20 1 1174 257 257 LEU CA C 50.563 0.20 1 1175 257 257 LEU CB C 44.226 0.20 1 1176 257 257 LEU N N 121.016 0.05 1 1177 258 258 PRO C C 177.019 0.20 1 1178 258 258 PRO CA C 61.092 0.20 1 1179 258 258 PRO CB C 30.624 0.20 1 1180 259 259 PHE H H 8.478 0.01 1 1181 259 259 PHE C C 177.357 0.20 1 1182 259 259 PHE CA C 53.743 0.20 1 1183 259 259 PHE CB C 40.658 0.20 1 1184 259 259 PHE N N 123.008 0.05 1 1185 260 260 SER H H 9.170 0.01 1 1186 260 260 SER C C 173.849 0.20 1 1187 260 260 SER CA C 58.747 0.20 1 1188 260 260 SER CB C 63.110 0.20 1 1189 260 260 SER N N 117.747 0.05 1 1190 261 261 HIS H H 9.043 0.01 1 1191 261 261 HIS C C 170.986 0.20 1 1192 261 261 HIS CA C 55.380 0.20 1 1193 261 261 HIS CB C 31.140 0.20 1 1194 261 261 HIS N N 129.016 0.05 1 1195 262 262 ASP H H 8.556 0.01 1 1196 262 262 ASP C C 174.909 0.20 1 1197 262 262 ASP CA C 52.174 0.20 1 1198 262 262 ASP CB C 47.231 0.20 1 1199 262 262 ASP N N 128.374 0.05 1 1200 263 263 ASP H H 8.644 0.01 1 1201 263 263 ASP C C 175.726 0.20 1 1202 263 263 ASP CA C 56.677 0.20 1 1203 263 263 ASP CB C 40.075 0.20 1 1204 263 263 ASP N N 124.710 0.05 1 1205 264 264 ARG H H 8.035 0.01 1 1206 264 264 ARG C C 176.990 0.20 1 1207 264 264 ARG CA C 57.931 0.20 1 1208 264 264 ARG CB C 29.407 0.20 1 1209 264 264 ARG N N 116.475 0.05 1 1210 265 265 PHE H H 8.584 0.01 1 1211 265 265 PHE C C 173.932 0.20 1 1212 265 265 PHE CA C 56.515 0.20 1 1213 265 265 PHE CB C 39.293 0.20 1 1214 265 265 PHE N N 114.375 0.05 1 1215 266 266 GLY H H 7.540 0.01 1 1216 266 266 GLY C C 175.330 0.20 1 1217 266 266 GLY CA C 44.879 0.20 1 1218 266 266 GLY N N 105.798 0.05 1 1219 267 267 PHE H H 7.854 0.01 1 1220 267 267 PHE C C 174.239 0.20 1 1221 267 267 PHE CA C 60.962 0.20 1 1222 267 267 PHE CB C 37.402 0.20 1 1223 267 267 PHE N N 123.407 0.05 1 1224 268 268 LEU H H 6.469 0.01 1 1225 268 268 LEU C C 177.601 0.20 1 1226 268 268 LEU CA C 54.936 0.20 1 1227 268 268 LEU CB C 43.406 0.20 1 1228 268 268 LEU N N 117.162 0.05 1 1229 269 269 THR H H 6.407 0.01 1 1230 269 269 THR C C 171.880 0.20 1 1231 269 269 THR CA C 59.883 0.20 1 1232 269 269 THR CB C 71.629 0.20 1 1233 269 269 THR N N 111.723 0.05 1 1234 270 270 PHE H H 9.055 0.01 1 1235 270 270 PHE C C 174.786 0.20 1 1236 270 270 PHE N N 123.629 0.05 1 1237 271 271 CYS H H 9.016 0.01 1 1238 271 271 CYS N N 119.165 0.05 1 1239 274 274 ASN C C 171.724 0.20 1 1240 275 275 LEU H H 5.894 0.01 1 1241 275 275 LEU C C 176.422 0.20 1 1242 275 275 LEU CA C 53.923 0.20 1 1243 275 275 LEU CB C 45.054 0.20 1 1244 275 275 LEU N N 113.352 0.05 1 1245 276 276 GLY H H 7.166 0.01 1 1246 276 276 GLY C C 176.121 0.20 1 1247 276 276 GLY CA C 46.418 0.20 1 1248 276 276 GLY N N 103.537 0.05 1 1249 277 277 THR H H 8.791 0.01 1 1250 277 277 THR C C 180.300 0.20 1 1251 277 277 THR CA C 62.697 0.20 1 1252 277 277 THR CB C 71.420 0.20 1 1253 277 277 THR N N 116.568 0.05 1 1254 278 278 THR H H 7.248 0.01 1 1255 278 278 THR C C 172.081 0.20 1 1256 278 278 THR CA C 63.214 0.20 1 1257 278 278 THR CB C 70.384 0.20 1 1258 278 278 THR N N 115.772 0.05 1 1259 279 279 MET H H 7.906 0.01 1 1260 279 279 MET C C 176.064 0.20 1 1261 279 279 MET CA C 55.510 0.20 1 1262 279 279 MET CB C 33.772 0.20 1 1263 279 279 MET N N 121.517 0.05 1 1264 280 280 ARG H H 8.732 0.01 1 1265 280 280 ARG C C 173.581 0.20 1 1266 280 280 ARG CA C 56.315 0.20 1 1267 280 280 ARG CB C 33.944 0.20 1 1268 280 280 ARG N N 129.467 0.05 1 1269 281 281 ALA H H 10.111 0.01 1 1270 281 281 ALA C C 173.710 0.20 1 1271 281 281 ALA CA C 49.938 0.20 1 1272 281 281 ALA CB C 19.444 0.20 1 1273 281 281 ALA N N 138.006 0.05 1 1274 282 282 SER H H 10.512 0.01 1 1275 282 282 SER C C 173.077 0.20 1 1276 282 282 SER CA C 54.597 0.20 1 1277 282 282 SER CB C 69.778 0.20 1 1278 282 282 SER N N 117.830 0.05 1 1279 283 283 VAL H H 8.415 0.01 1 1280 283 283 VAL C C 175.236 0.20 1 1281 283 283 VAL CA C 58.002 0.20 1 1282 283 283 VAL CB C 34.151 0.20 1 1283 283 283 VAL N N 109.332 0.05 1 1284 284 284 HIS H H 8.258 0.01 1 1285 284 284 HIS C C 174.973 0.20 1 1286 284 284 HIS CA C 53.850 0.20 1 1287 284 284 HIS CB C 31.293 0.20 1 1288 284 284 HIS N N 121.919 0.05 1 1289 285 285 ILE H H 9.478 0.01 1 1290 285 285 ILE C C 171.164 0.20 1 1291 285 285 ILE CA C 58.031 0.20 1 1292 285 285 ILE CB C 43.009 0.20 1 1293 285 285 ILE N N 125.131 0.05 1 1294 286 286 GLN H H 8.559 0.01 1 1295 286 286 GLN C C 174.167 0.20 1 1296 286 286 GLN CA C 53.864 0.20 1 1297 286 286 GLN CB C 30.722 0.20 1 1298 286 286 GLN N N 126.392 0.05 1 1299 287 287 LEU H H 8.230 0.01 1 1300 287 287 LEU C C 171.892 0.20 1 1301 287 287 LEU CA C 50.711 0.20 1 1302 287 287 LEU CB C 41.912 0.20 1 1303 287 287 LEU N N 123.863 0.05 1 1304 288 288 PRO C C 179.597 0.20 1 1305 288 288 PRO CA C 65.099 0.20 1 1306 288 288 PRO CB C 31.086 0.20 1 1307 289 289 LYS H H 11.643 0.01 1 1308 289 289 LYS C C 180.839 0.20 1 1309 289 289 LYS CA C 58.804 0.20 1 1310 289 289 LYS CB C 30.834 0.20 1 1311 289 289 LYS N N 122.544 0.05 1 1312 290 290 LEU H H 10.213 0.01 1 1313 290 290 LEU C C 178.885 0.20 1 1314 290 290 LEU CA C 56.970 0.20 1 1315 290 290 LEU CB C 41.326 0.20 1 1316 290 290 LEU N N 123.893 0.05 1 1317 291 291 ALA H H 8.372 0.01 1 1318 291 291 ALA C C 177.006 0.20 1 1319 291 291 ALA CA C 50.793 0.20 1 1320 291 291 ALA CB C 18.310 0.20 1 1321 291 291 ALA N N 115.730 0.05 1 1322 292 292 LYS H H 7.085 0.01 1 1323 292 292 LYS C C 176.632 0.20 1 1324 292 292 LYS CA C 58.880 0.20 1 1325 292 292 LYS CB C 31.533 0.20 1 1326 292 292 LYS N N 120.448 0.05 1 1327 293 293 ASP H H 7.692 0.01 1 1328 293 293 ASP C C 175.778 0.20 1 1329 293 293 ASP N N 115.269 0.05 1 1330 294 294 ARG H H 8.658 0.01 1 1331 294 294 ARG C C 176.944 0.20 1 1332 294 294 ARG CA C 58.928 0.20 1 1333 294 294 ARG CB C 28.902 0.20 1 1334 294 294 ARG N N 124.697 0.05 1 1335 295 295 LYS H H 7.987 0.01 1 1336 295 295 LYS C C 179.214 0.20 1 1337 295 295 LYS CA C 58.651 0.20 1 1338 295 295 LYS CB C 30.651 0.20 1 1339 295 295 LYS N N 117.739 0.05 1 1340 296 296 VAL H H 7.356 0.01 1 1341 296 296 VAL C C 178.099 0.20 1 1342 296 296 VAL CA C 65.277 0.20 1 1343 296 296 VAL CB C 30.737 0.20 1 1344 296 296 VAL N N 120.342 0.05 1 1345 297 297 LEU H H 7.281 0.01 1 1346 297 297 LEU C C 178.277 0.20 1 1347 297 297 LEU CA C 57.614 0.20 1 1348 297 297 LEU CB C 40.375 0.20 1 1349 297 297 LEU N N 119.645 0.05 1 1350 298 298 GLU H H 8.355 0.01 1 1351 298 298 GLU C C 179.456 0.20 1 1352 298 298 GLU CA C 59.285 0.20 1 1353 298 298 GLU CB C 28.208 0.20 1 1354 298 298 GLU N N 116.176 0.05 1 1355 299 299 ASP H H 8.078 0.01 1 1356 299 299 ASP C C 179.170 0.20 1 1357 299 299 ASP CA C 57.016 0.20 1 1358 299 299 ASP CB C 39.870 0.20 1 1359 299 299 ASP N N 121.777 0.05 1 1360 300 300 ILE H H 8.156 0.01 1 1361 300 300 ILE C C 177.659 0.20 1 1362 300 300 ILE CA C 64.683 0.20 1 1363 300 300 ILE CB C 37.401 0.20 1 1364 300 300 ILE N N 121.407 0.05 1 1365 301 301 ALA H H 8.477 0.01 1 1366 301 301 ALA C C 180.737 0.20 1 1367 301 301 ALA CA C 55.018 0.20 1 1368 301 301 ALA CB C 16.552 0.20 1 1369 301 301 ALA N N 119.323 0.05 1 1370 302 302 SER H H 8.256 0.01 1 1371 302 302 SER C C 177.937 0.20 1 1372 302 302 SER CA C 61.147 0.20 1 1373 302 302 SER CB C 62.546 0.20 1 1374 302 302 SER N N 112.874 0.05 1 1375 303 303 LYS H H 7.445 0.01 1 1376 303 303 LYS C C 177.034 0.20 1 1377 303 303 LYS CA C 58.023 0.20 1 1378 303 303 LYS CB C 30.246 0.20 1 1379 303 303 LYS N N 123.405 0.05 1 1380 304 304 PHE H H 7.146 0.01 1 1381 304 304 PHE C C 174.600 0.20 1 1382 304 304 PHE CA C 56.032 0.20 1 1383 304 304 PHE CB C 38.780 0.20 1 1384 304 304 PHE N N 116.061 0.05 1 1385 305 305 ASN H H 7.832 0.01 1 1386 305 305 ASN C C 174.095 0.20 1 1387 305 305 ASN CA C 54.055 0.20 1 1388 305 305 ASN CB C 36.084 0.20 1 1389 305 305 ASN N N 112.707 0.05 1 1390 306 306 LEU H H 8.135 0.01 1 1391 306 306 LEU C C 175.400 0.20 1 1392 306 306 LEU CA C 52.438 0.20 1 1393 306 306 LEU CB C 41.376 0.20 1 1394 306 306 LEU N N 116.523 0.05 1 1395 307 307 GLN H H 9.038 0.01 1 1396 307 307 GLN C C 174.569 0.20 1 1397 307 307 GLN CA C 53.195 0.20 1 1398 307 307 GLN CB C 32.733 0.20 1 1399 307 307 GLN N N 120.441 0.05 1 1400 308 308 VAL H H 9.329 0.01 1 1401 308 308 VAL C C 174.476 0.20 1 1402 308 308 VAL CA C 61.177 0.20 1 1403 308 308 VAL CB C 31.795 0.20 1 1404 308 308 VAL N N 129.930 0.05 1 1405 309 309 ARG H H 10.070 0.01 1 1406 309 309 ARG CA C 53.568 0.20 1 1407 309 309 ARG CB C 33.096 0.20 1 1408 309 309 ARG N N 127.167 0.05 1 1409 316 316 THR C C 174.858 0.20 1 1410 316 316 THR CA C 60.524 0.20 1 1411 316 316 THR CB C 72.107 0.20 1 1412 317 317 GLU H H 8.441 0.01 1 1413 317 317 GLU C C 177.818 0.20 1 1414 317 317 GLU CA C 54.356 0.20 1 1415 317 317 GLU CB C 30.049 0.20 1 1416 317 317 GLU N N 118.103 0.05 1 1417 318 318 SER H H 8.677 0.01 1 1418 318 318 SER C C 174.511 0.20 1 1419 318 318 SER CA C 57.595 0.20 1 1420 318 318 SER CB C 62.517 0.20 1 1421 318 318 SER N N 115.475 0.05 1 1422 319 319 GLU H H 8.492 0.01 1 1423 319 319 GLU C C 177.692 0.20 1 1424 319 319 GLU CA C 54.318 0.20 1 1425 319 319 GLU N N 126.614 0.05 1 1426 320 320 GLY C C 174.755 0.20 1 1427 320 320 GLY CA C 45.959 0.20 1 1428 321 321 GLY H H 8.050 0.01 1 1429 321 321 GLY C C 172.976 0.20 1 1430 321 321 GLY CA C 44.769 0.20 1 1431 321 321 GLY N N 105.258 0.05 1 1432 322 322 VAL H H 6.710 0.01 1 1433 322 322 VAL C C 175.670 0.20 1 1434 322 322 VAL CA C 61.875 0.20 1 1435 322 322 VAL CB C 30.341 0.20 1 1436 322 322 VAL N N 118.010 0.05 1 1437 323 323 TYR H H 8.613 0.01 1 1438 323 323 TYR C C 172.942 0.20 1 1439 323 323 TYR CA C 57.480 0.20 1 1440 323 323 TYR CB C 40.981 0.20 1 1441 323 323 TYR N N 127.554 0.05 1 1442 324 324 ASP H H 7.769 0.01 1 1443 324 324 ASP C C 175.649 0.20 1 1444 324 324 ASP CA C 50.786 0.20 1 1445 324 324 ASP CB C 41.175 0.20 1 1446 324 324 ASP N N 121.090 0.05 1 1447 325 325 ILE H H 8.569 0.01 1 1448 325 325 ILE C C 174.666 0.20 1 1449 325 325 ILE CA C 59.880 0.20 1 1450 325 325 ILE CB C 38.242 0.20 1 1451 325 325 ILE N N 124.981 0.05 1 1452 326 326 SER H H 8.273 0.01 1 1453 326 326 SER C C 173.997 0.20 1 1454 326 326 SER CA C 55.787 0.20 1 1455 326 326 SER CB C 68.282 0.20 1 1456 326 326 SER N N 117.272 0.05 1 1457 327 327 ASN H H 8.818 0.01 1 1458 327 327 ASN C C 173.497 0.20 1 1459 327 327 ASN CA C 55.353 0.20 1 1460 327 327 ASN CB C 36.013 0.20 1 1461 327 327 ASN N N 114.563 0.05 1 1462 328 328 LYS H H 8.057 0.01 1 1463 328 328 LYS C C 176.802 0.20 1 1464 328 328 LYS CA C 57.445 0.20 1 1465 328 328 LYS CB C 34.540 0.20 1 1466 328 328 LYS N N 123.711 0.05 1 1467 329 329 ARG H H 8.787 0.01 1 1468 329 329 ARG C C 176.517 0.20 1 1469 329 329 ARG CA C 57.015 0.20 1 1470 329 329 ARG CB C 30.964 0.20 1 1471 329 329 ARG N N 115.454 0.05 1 1472 330 330 ARG H H 9.201 0.01 1 1473 330 330 ARG N N 114.383 0.05 1 1474 331 331 LEU C C 174.874 0.20 1 1475 331 331 LEU CA C 53.131 0.20 1 1476 331 331 LEU CB C 41.919 0.20 1 1477 332 332 GLY H H 11.601 0.01 1 1478 332 332 GLY C C 171.057 0.20 1 1479 332 332 GLY CA C 44.236 0.20 1 1480 332 332 GLY N N 115.741 0.05 1 1481 333 333 LEU H H 7.528 0.01 1 1482 333 333 LEU C C 171.957 0.20 1 1483 333 333 LEU CA C 53.318 0.20 1 1484 333 333 LEU CB C 41.223 0.20 1 1485 333 333 LEU N N 122.491 0.05 1 1486 334 334 THR H H 8.388 0.01 1 1487 334 334 THR C C 175.133 0.20 1 1488 334 334 THR CA C 60.258 0.20 1 1489 334 334 THR CB C 71.934 0.20 1 1490 334 334 THR N N 107.867 0.05 1 1491 335 335 GLU H H 10.001 0.01 1 1492 335 335 GLU C C 177.501 0.20 1 1493 335 335 GLU CA C 62.706 0.20 1 1494 335 335 GLU CB C 27.096 0.20 1 1495 335 335 GLU N N 123.530 0.05 1 1496 336 336 TYR H H 7.747 0.01 1 1497 336 336 TYR C C 176.737 0.20 1 1498 336 336 TYR CA C 60.785 0.20 1 1499 336 336 TYR CB C 37.282 0.20 1 1500 336 336 TYR N N 115.013 0.05 1 1501 337 337 GLN H H 7.849 0.01 1 1502 337 337 GLN C C 178.988 0.20 1 1503 337 337 GLN CA C 58.470 0.20 1 1504 337 337 GLN CB C 27.861 0.20 1 1505 337 337 GLN N N 116.030 0.05 1 1506 338 338 ALA H H 8.774 0.01 1 1507 338 338 ALA C C 178.545 0.20 1 1508 338 338 ALA CA C 55.375 0.20 1 1509 338 338 ALA CB C 16.504 0.20 1 1510 338 338 ALA N N 123.468 0.05 1 1511 339 339 VAL H H 8.103 0.01 1 1512 339 339 VAL C C 177.769 0.20 1 1513 339 339 VAL CA C 64.735 0.20 1 1514 339 339 VAL CB C 30.022 0.20 1 1515 339 339 VAL N N 116.937 0.05 1 1516 340 340 ARG H H 8.144 0.01 1 1517 340 340 ARG C C 177.660 0.20 1 1518 340 340 ARG CA C 55.825 0.20 1 1519 340 340 ARG CB C 26.875 0.20 1 1520 340 340 ARG N N 121.376 0.05 1 1521 341 341 GLU H H 7.979 0.01 1 1522 341 341 GLU C C 180.382 0.20 1 1523 341 341 GLU CA C 60.305 0.20 1 1524 341 341 GLU CB C 28.212 0.20 1 1525 341 341 GLU N N 120.063 0.05 1 1526 342 342 MET H H 7.192 0.01 1 1527 342 342 MET C C 175.767 0.20 1 1528 342 342 MET CA C 59.960 0.20 1 1529 342 342 MET CB C 31.035 0.20 1 1530 342 342 MET N N 118.170 0.05 1 1531 343 343 GLN H H 8.596 0.01 1 1532 343 343 GLN C C 176.788 0.20 1 1533 343 343 GLN CA C 58.865 0.20 1 1534 343 343 GLN CB C 29.322 0.20 1 1535 343 343 GLN N N 120.119 0.05 1 1536 344 344 ASP H H 9.131 0.01 1 1537 344 344 ASP C C 179.759 0.20 1 1538 344 344 ASP CA C 56.586 0.20 1 1539 344 344 ASP CB C 38.757 0.20 1 1540 344 344 ASP N N 117.128 0.05 1 1541 345 345 GLY H H 7.599 0.01 1 1542 345 345 GLY C C 174.417 0.20 1 1543 345 345 GLY CA C 46.694 0.20 1 1544 345 345 GLY N N 106.551 0.05 1 1545 346 346 ILE H H 8.559 0.01 1 1546 346 346 ILE C C 178.345 0.20 1 1547 346 346 ILE CA C 61.255 0.20 1 1548 346 346 ILE CB C 33.534 0.20 1 1549 346 346 ILE N N 122.172 0.05 1 1550 347 347 LEU H H 8.362 0.01 1 1551 347 347 LEU C C 181.008 0.20 1 1552 347 347 LEU CA C 57.943 0.20 1 1553 347 347 LEU CB C 40.282 0.20 1 1554 347 347 LEU N N 118.290 0.05 1 1555 348 348 GLU H H 7.204 0.01 1 1556 348 348 GLU C C 178.850 0.20 1 1557 348 348 GLU CA C 58.093 0.20 1 1558 348 348 GLU CB C 28.005 0.20 1 1559 348 348 GLU N N 118.112 0.05 1 1560 349 349 MET H H 8.079 0.01 1 1561 349 349 MET C C 177.812 0.20 1 1562 349 349 MET CA C 59.965 0.20 1 1563 349 349 MET CB C 31.812 0.20 1 1564 349 349 MET N N 119.952 0.05 1 1565 350 350 ILE H H 8.187 0.01 1 1566 350 350 ILE C C 177.342 0.20 1 1567 350 350 ILE CA C 65.667 0.20 1 1568 350 350 ILE CB C 36.937 0.20 1 1569 350 350 ILE N N 118.770 0.05 1 1570 351 351 LYS H H 7.325 0.01 1 1571 351 351 LYS C C 180.079 0.20 1 1572 351 351 LYS CA C 59.868 0.20 1 1573 351 351 LYS CB C 31.151 0.20 1 1574 351 351 LYS N N 119.300 0.05 1 1575 352 352 MET H H 8.048 0.01 1 1576 352 352 MET C C 178.465 0.20 1 1577 352 352 MET CA C 58.662 0.20 1 1578 352 352 MET CB C 32.881 0.20 1 1579 352 352 MET N N 118.651 0.05 1 1580 353 353 GLU H H 8.254 0.01 1 1581 353 353 GLU C C 178.971 0.20 1 1582 353 353 GLU CA C 58.345 0.20 1 1583 353 353 GLU CB C 28.267 0.20 1 1584 353 353 GLU N N 123.868 0.05 1 1585 354 354 LYS H H 8.012 0.01 1 1586 354 354 LYS C C 178.148 0.20 1 1587 354 354 LYS CA C 58.850 0.20 1 1588 354 354 LYS CB C 31.789 0.20 1 1589 354 354 LYS N N 116.616 0.05 1 1590 355 355 ALA H H 7.323 0.01 1 1591 355 355 ALA C C 177.242 0.20 1 1592 355 355 ALA CA C 51.863 0.20 1 1593 355 355 ALA CB C 18.444 0.20 1 1594 355 355 ALA N N 118.806 0.05 1 1595 356 356 ALA H H 7.236 0.01 1 1596 356 356 ALA C C 176.404 0.20 1 1597 356 356 ALA CA C 52.048 0.20 1 1598 356 356 ALA CB C 17.956 0.20 1 1599 356 356 ALA N N 122.750 0.05 1 1600 357 357 ALA H H 7.810 0.01 1 1601 357 357 ALA C C 182.829 0.20 1 1602 357 357 ALA CA C 53.619 0.20 1 1603 357 357 ALA CB C 18.811 0.20 1 1604 357 357 ALA N N 128.759 0.05 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'The residues in this chemical shift are in resonance with the corresponding atoms in "save assigned chem shiftlist 1"' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $Arginine_kinase_transition_state_analogue_complex stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Arginine kinase' _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 41 41 ASN H H 7.994 . 1 2 41 41 ASN N N 114.462 . 1 3 42 42 LYS H H 7.493 . 1 4 42 42 LYS N N 119.127 . 1 5 43 43 LYS H H 7.734 . 1 6 43 43 LYS N N 116.511 . 1 7 44 44 THR H H 8.924 . 1 8 44 44 THR N N 114.397 . 1 stop_ save_