data_50243 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for protein kinase Inhibitor alpha (PKIa) bound to cAMP-dependent protein kinase A ; _BMRB_accession_number 50243 _BMRB_flat_file_name bmr50243.str _Entry_type original _Submission_date 2020-04-23 _Accession_date 2020-04-23 _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 Olivieri Cristina . . 2 Li Geoffrey C. . 3 'Veliparambil Subrahmanian' Manu . . 4 Veglia Gianluigi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 "13C chemical shifts" 201 "15N chemical shifts" 74 "T1 relaxation values" 69 "T2 relaxation values" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50238 'protein kinase Inhibitor alpha (PKIa) bound to cAMP-dependent protein kinase A.' stop_ _Original_release_date 2020-04-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32338601 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olivieri Cristina . . 2 Wang Yingjie . . 3 Li Geoffrey C. . 4 'Veliparambil Subrahmanian' Manu . . 5 Kim Jonggul . . 6 Stultz Benjamin R. . 7 Neibergall Matthew . . 8 Porcelli Fernando . . 9 Muretta Joseph M. . 10 Thomas David D. . 11 Gao Jiali . . 12 Blumenthal Donald K. . 13 Taylor Susan S. . 14 Veglia Gianluigi . . stop_ _Journal_abbreviation eLIFE _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e55607 _Page_last e55607 _Year 2020 _Details . loop_ _Keyword 'Backbone assignment of IDP' 'Fast and slow dynamics' IDP 'PKA-C inhibitor' 'Solution NMR' TR-FRET stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name PKA-C/AMPPNP/Mg2+/PKIa _Enzyme_commission_number 2.7.11.11 loop_ _Mol_system_component_name _Mol_label PKIA $entity_1 PKA-C $entity_2 AMPPNP $entity_ANP Mg2+ $entity_MG stop_ _System_molecular_weight 48944.14 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'PKIa binds PKA-C and inhibits the enzyme function' 'PKIa mediates the nuclear exportation of PKA-C by interaction with CRM1/RanGTP complex' stop_ _Database_query_date . _Details 'PKIa-bound to PKA-C saturated with AMPPNP and Mg2+' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7857.33 _Mol_thiol_state 'not present' loop_ _Biological_function 'cAMP-dependent protein kinase A inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; TDVETTYADFIASGRTGRRN AIHDILVSSASGNSNELALK LAGLDINKTEGEEDAQRSST EQSGEAQGEAAKSES ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ASP 3 VAL 4 GLU 5 THR 6 THR 7 TYR 8 ALA 9 ASP 10 PHE 11 ILE 12 ALA 13 SER 14 GLY 15 ARG 16 THR 17 GLY 18 ARG 19 ARG 20 ASN 21 ALA 22 ILE 23 HIS 24 ASP 25 ILE 26 LEU 27 VAL 28 SER 29 SER 30 ALA 31 SER 32 GLY 33 ASN 34 SER 35 ASN 36 GLU 37 LEU 38 ALA 39 LEU 40 LYS 41 LEU 42 ALA 43 GLY 44 LEU 45 ASP 46 ILE 47 ASN 48 LYS 49 THR 50 GLU 51 GLY 52 GLU 53 GLU 54 ASP 55 ALA 56 GLN 57 ARG 58 SER 59 SER 60 THR 61 GLU 62 GLN 63 SER 64 GLY 65 GLU 66 ALA 67 GLN 68 GLY 69 GLU 70 ALA 71 ALA 72 LYS 73 SER 74 GLU 75 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P61926 IPKA_RABIT . . . . . stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 40439.43 _Mol_thiol_state 'all free' loop_ _Biological_function 'Substrate phosphorylation on Thr or Ser residues. Protein Kinase involves in cell signaling.' stop_ _Details . _Residue_count 350 _Mol_residue_sequence ; GNAAAAKKGSEQESVKEFLA KAKEDFLKKWETPSQNTAQL DQFDRIKTLGTGSFGRVMLV KHKESGNHYAMKILDKQKVV KLKQIEHTLNEKRILQAVNF PFLVKLEFSFKDNSNLYMVM EYVAGGEMFSHLRRIGRFSE PHARFYAAQIVLTFEYLHSL DLIYRDLKPENLLIDQQGYI QVTDFGFAKRVKGRTWTLCG TPEYLAPEIILSKGYNKAVD WWALGVLIYEMAAGYPPFFA DQPIQIYEKIVSGKVRFPSH FSSDLKDLLRNLLQVDLTKR FGNLKNGVNDIKNHKWFATT DWIAIYQRKVEAPFIPKFKG PGDTSNFDDYEEEEIRVSIN EKCGKEFTEF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASN 3 ALA 4 ALA 5 ALA 6 ALA 7 LYS 8 LYS 9 GLY 10 SER 11 GLU 12 GLN 13 GLU 14 SER 15 VAL 16 LYS 17 GLU 18 PHE 19 LEU 20 ALA 21 LYS 22 ALA 23 LYS 24 GLU 25 ASP 26 PHE 27 LEU 28 LYS 29 LYS 30 TRP 31 GLU 32 THR 33 PRO 34 SER 35 GLN 36 ASN 37 THR 38 ALA 39 GLN 40 LEU 41 ASP 42 GLN 43 PHE 44 ASP 45 ARG 46 ILE 47 LYS 48 THR 49 LEU 50 GLY 51 THR 52 GLY 53 SER 54 PHE 55 GLY 56 ARG 57 VAL 58 MET 59 LEU 60 VAL 61 LYS 62 HIS 63 LYS 64 GLU 65 SER 66 GLY 67 ASN 68 HIS 69 TYR 70 ALA 71 MET 72 LYS 73 ILE 74 LEU 75 ASP 76 LYS 77 GLN 78 LYS 79 VAL 80 VAL 81 LYS 82 LEU 83 LYS 84 GLN 85 ILE 86 GLU 87 HIS 88 THR 89 LEU 90 ASN 91 GLU 92 LYS 93 ARG 94 ILE 95 LEU 96 GLN 97 ALA 98 VAL 99 ASN 100 PHE 101 PRO 102 PHE 103 LEU 104 VAL 105 LYS 106 LEU 107 GLU 108 PHE 109 SER 110 PHE 111 LYS 112 ASP 113 ASN 114 SER 115 ASN 116 LEU 117 TYR 118 MET 119 VAL 120 MET 121 GLU 122 TYR 123 VAL 124 ALA 125 GLY 126 GLY 127 GLU 128 MET 129 PHE 130 SER 131 HIS 132 LEU 133 ARG 134 ARG 135 ILE 136 GLY 137 ARG 138 PHE 139 SER 140 GLU 141 PRO 142 HIS 143 ALA 144 ARG 145 PHE 146 TYR 147 ALA 148 ALA 149 GLN 150 ILE 151 VAL 152 LEU 153 THR 154 PHE 155 GLU 156 TYR 157 LEU 158 HIS 159 SER 160 LEU 161 ASP 162 LEU 163 ILE 164 TYR 165 ARG 166 ASP 167 LEU 168 LYS 169 PRO 170 GLU 171 ASN 172 LEU 173 LEU 174 ILE 175 ASP 176 GLN 177 GLN 178 GLY 179 TYR 180 ILE 181 GLN 182 VAL 183 THR 184 ASP 185 PHE 186 GLY 187 PHE 188 ALA 189 LYS 190 ARG 191 VAL 192 LYS 193 GLY 194 ARG 195 THR 196 TRP 197 THR 198 LEU 199 CYS 200 GLY 201 THR 202 PRO 203 GLU 204 TYR 205 LEU 206 ALA 207 PRO 208 GLU 209 ILE 210 ILE 211 LEU 212 SER 213 LYS 214 GLY 215 TYR 216 ASN 217 LYS 218 ALA 219 VAL 220 ASP 221 TRP 222 TRP 223 ALA 224 LEU 225 GLY 226 VAL 227 LEU 228 ILE 229 TYR 230 GLU 231 MET 232 ALA 233 ALA 234 GLY 235 TYR 236 PRO 237 PRO 238 PHE 239 PHE 240 ALA 241 ASP 242 GLN 243 PRO 244 ILE 245 GLN 246 ILE 247 TYR 248 GLU 249 LYS 250 ILE 251 VAL 252 SER 253 GLY 254 LYS 255 VAL 256 ARG 257 PHE 258 PRO 259 SER 260 HIS 261 PHE 262 SER 263 SER 264 ASP 265 LEU 266 LYS 267 ASP 268 LEU 269 LEU 270 ARG 271 ASN 272 LEU 273 LEU 274 GLN 275 VAL 276 ASP 277 LEU 278 THR 279 LYS 280 ARG 281 PHE 282 GLY 283 ASN 284 LEU 285 LYS 286 ASN 287 GLY 288 VAL 289 ASN 290 ASP 291 ILE 292 LYS 293 ASN 294 HIS 295 LYS 296 TRP 297 PHE 298 ALA 299 THR 300 THR 301 ASP 302 TRP 303 ILE 304 ALA 305 ILE 306 TYR 307 GLN 308 ARG 309 LYS 310 VAL 311 GLU 312 ALA 313 PRO 314 PHE 315 ILE 316 PRO 317 LYS 318 PHE 319 LYS 320 GLY 321 PRO 322 GLY 323 ASP 324 THR 325 SER 326 ASN 327 PHE 328 ASP 329 ASP 330 TYR 331 GLU 332 GLU 333 GLU 334 GLU 335 ILE 336 ARG 337 VAL 338 SER 339 ILE 340 ASN 341 GLU 342 LYS 343 CYS 344 GLY 345 LYS 346 GLU 347 PHE 348 THR 349 GLU 350 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P05132 KAPCA_MOUSE . . . . . stop_ save_ ############# # Ligands # ############# save_ANP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ANP (PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER)" _BMRB_code ANP _PDB_code ANP _Molecular_mass 506.196 _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 PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? N3B N3B N . 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 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HNB1 HNB1 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 PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG N3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB N3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING N3B HNB1 ? ? 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 "entity_MG (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_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic $entity_1 rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus alpha PKIA $entity_2 Mouse 10090 Eukaryota Metazoa Mus musculus alpha Prkaca stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pT7-7 $entity_2 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pRSET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample for the backbone assignment of PKIa in complex with PKA-C/AMPPNP/Mg2+' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.225 mM 0.15 0.3 '[U-13C; U-15N; U-2H]' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 90 mM . . 'natural abundance' 'magnesium chloride' 10 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $entity_2 0.225 mM 0.15 0.3 [U-2H] AMPPNP 12 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Sample for T1, T2 and HX-NOE experiments of PKIa in complex with PKA-C/AMPPNP/Mg2+' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.225 mM 0.15 0.3 '[U-15N; U-2H]' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 90 mM . . 'natural abundance' 'magnesium chloride' 10 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $entity_2 0.15-0.3 mM . . [U-2H] AMPPNP 12 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data analysis' processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version NMRFam loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 850 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 900 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_T1/R1_relaxation_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_2 save_ save_T2/R2_relaxation_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_2 save_ save_1H-15N_heteronoe_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe' _Sample_label $sample_2 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' 0.24 . M pH 6.5 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 na indirect . . . 0.2514 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.1013 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N TROSY HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name PKIA _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 1 1 THR C C 174.253 0.00 . 2 1 1 THR CA C 61.562 0.06 . 3 1 1 THR CB C 69.216 0.00 . 4 2 2 ASP H H 8.463 0.01 . 5 2 2 ASP HA H 4.551 0.00 . 6 2 2 ASP HB2 H 2.623 0.00 . 7 2 2 ASP HB3 H 2.518 0.01 . 8 2 2 ASP C C 176.059 0.00 . 9 2 2 ASP CA C 54.166 0.05 . 10 2 2 ASP CB C 40.433 0.00 . 11 2 2 ASP N N 123.388 0.09 . 12 3 3 VAL H H 8.022 0.00 . 13 3 3 VAL HA H 4.054 0.00 . 14 3 3 VAL HB H 2.001 0.00 . 15 3 3 VAL HG1 H 0.876 0.01 . 16 3 3 VAL HG2 H 0.857 0.00 . 17 3 3 VAL C C 176.080 0.00 . 18 3 3 VAL CA C 61.803 0.03 . 19 3 3 VAL CB C 31.924 0.01 . 20 3 3 VAL N N 120.221 0.13 . 21 4 4 GLU H H 8.433 0.01 . 22 4 4 GLU HA H 4.312 0.01 . 23 4 4 GLU HB2 H 2.037 0.00 . 24 4 4 GLU HB3 H 1.982 0.00 . 25 4 4 GLU HG2 H 2.287 0.00 . 26 4 4 GLU HG3 H 2.244 0.00 . 27 4 4 GLU C C 176.688 0.00 . 28 4 4 GLU CA C 56.204 0.07 . 29 4 4 GLU CB C 29.416 0.04 . 30 4 4 GLU N N 124.952 0.08 . 31 5 5 THR H H 8.136 0.01 . 32 5 5 THR C C 175.084 0.00 . 33 5 5 THR CA C 61.895 0.18 . 34 5 5 THR CB C 69.498 0.33 . 35 5 5 THR N N 116.033 0.05 . 36 6 6 THR H H 8.128 0.01 . 37 6 6 THR C C 174.860 0.00 . 38 6 6 THR CA C 61.608 0.03 . 39 6 6 THR CB C 69.226 0.00 . 40 6 6 THR N N 116.834 0.02 . 41 7 7 TYR H H 8.194 0.01 . 42 7 7 TYR C C 175.802 0.00 . 43 7 7 TYR CA C 58.232 0.02 . 44 7 7 TYR N N 122.906 0.19 . 45 8 8 ALA H H 8.064 0.01 . 46 8 8 ALA C C 178.727 0.00 . 47 8 8 ALA CA C 52.857 0.36 . 48 8 8 ALA CB C 18.149 0.05 . 49 8 8 ALA N N 124.101 0.23 . 50 9 9 ASP H H 7.846 0.01 . 51 9 9 ASP C C 177.614 0.00 . 52 9 9 ASP CA C 55.540 0.09 . 53 9 9 ASP CB C 40.421 0.01 . 54 9 9 ASP N N 120.047 0.01 . 55 10 10 PHE H H 7.900 0.01 . 56 10 10 PHE C C 176.297 0.00 . 57 10 10 PHE CA C 61.067 0.01 . 58 10 10 PHE CB C 38.645 0.03 . 59 10 10 PHE N N 120.796 0.20 . 60 11 11 ILE H H 7.858 0.01 . 61 11 11 ILE CA C 61.868 0.65 . 62 11 11 ILE CB C 38.205 0.00 . 63 11 11 ILE N N 120.763 0.02 . 64 12 12 ALA H H 7.308 0.01 . 65 12 12 ALA C C 177.926 0.00 . 66 12 12 ALA CA C 52.597 0.07 . 67 12 12 ALA N N 121.250 0.02 . 68 13 13 SER H H 8.521 0.20 . 69 13 13 SER C C 174.094 0.00 . 70 13 13 SER CA C 60.692 0.95 . 71 13 13 SER N N 116.905 0.85 . 72 14 14 GLY H H 7.921 0.01 . 73 14 14 GLY C C 174.254 0.00 . 74 14 14 GLY CA C 45.308 0.34 . 75 14 14 GLY N N 117.437 0.01 . 76 15 15 ARG H H 7.850 0.03 . 77 15 15 ARG C C 177.191 0.00 . 78 15 15 ARG CA C 54.752 0.11 . 79 15 15 ARG N N 121.347 0.23 . 80 16 16 THR H H 7.527 0.01 . 81 16 16 THR C C 176.265 0.00 . 82 16 16 THR CA C 62.445 0.02 . 83 16 16 THR CB C 69.055 0.00 . 84 16 16 THR N N 109.580 0.03 . 85 17 17 GLY H H 8.253 0.01 . 86 17 17 GLY C C 174.281 0.00 . 87 17 17 GLY CA C 43.153 0.15 . 88 17 17 GLY N N 112.774 0.03 . 89 18 18 ARG H H 8.309 0.01 . 90 18 18 ARG CA C 57.567 0.05 . 91 18 18 ARG CB C 29.426 0.00 . 92 18 18 ARG N N 120.735 0.05 . 93 19 19 ARG H H 10.558 0.00 . 94 19 19 ARG CA C 53.994 0.07 . 95 19 19 ARG N N 125.998 0.02 . 96 20 20 ASN H H 8.680 0.01 . 97 20 20 ASN CA C 51.495 0.01 . 98 20 20 ASN N N 127.286 0.05 . 99 21 21 ALA H H 9.831 0.01 . 100 21 21 ALA CA C 52.336 0.03 . 101 21 21 ALA N N 125.196 0.02 . 102 22 22 ILE H H 9.530 0.01 . 103 22 22 ILE C C 175.834 0.00 . 104 22 22 ILE CA C 60.639 0.66 . 105 22 22 ILE CB C 37.859 0.00 . 106 22 22 ILE N N 116.907 0.09 . 107 23 23 HIS H H 8.174 0.01 . 108 23 23 HIS C C 174.318 0.00 . 109 23 23 HIS CA C 56.166 0.03 . 110 23 23 HIS CB C 29.541 0.02 . 111 23 23 HIS N N 121.705 0.14 . 112 24 24 ASP H H 8.453 0.02 . 113 24 24 ASP C C 176.074 0.00 . 114 24 24 ASP CA C 54.130 0.05 . 115 24 24 ASP CB C 40.406 0.02 . 116 24 24 ASP N N 122.943 0.01 . 117 25 25 ILE H H 8.024 0.01 . 118 25 25 ILE C C 176.561 0.00 . 119 25 25 ILE CA C 61.465 0.38 . 120 25 25 ILE CB C 37.824 0.00 . 121 25 25 ILE N N 120.753 0.19 . 122 26 26 LEU H H 8.201 0.03 . 123 26 26 LEU CA C 55.112 0.18 . 124 26 26 LEU N N 125.354 0.62 . 125 27 27 VAL H H 7.720 0.01 . 126 27 27 VAL CA C 61.897 0.01 . 127 27 27 VAL N N 119.127 0.03 . 128 28 28 SER H H 8.174 0.01 . 129 28 28 SER C C 174.733 0.00 . 130 28 28 SER CA C 57.900 0.14 . 131 28 28 SER CB C 63.087 0.00 . 132 28 28 SER N N 118.420 0.07 . 133 29 29 SER H H 8.276 0.01 . 134 29 29 SER C C 174.493 0.00 . 135 29 29 SER CA C 58.053 0.07 . 136 29 29 SER CB C 63.468 0.00 . 137 29 29 SER N N 117.992 0.09 . 138 30 30 ALA H H 8.270 0.01 . 139 30 30 ALA HB H 1.345 0.01 . 140 30 30 ALA C C 177.941 0.00 . 141 30 30 ALA CA C 52.506 0.07 . 142 30 30 ALA CB C 18.197 0.00 . 143 30 30 ALA N N 125.976 0.03 . 144 31 31 SER H H 8.115 0.01 . 145 31 31 SER HA H 4.391 0.00 . 146 31 31 SER HB2 H 3.929 0.00 . 147 31 31 SER HB3 H 3.813 0.00 . 148 31 31 SER C C 175.126 0.00 . 149 31 31 SER CA C 58.201 0.08 . 150 31 31 SER CB C 63.282 0.03 . 151 31 31 SER N N 114.131 0.23 . 152 32 32 GLY H H 8.255 0.01 . 153 32 32 GLY HA2 H 3.900 0.00 . 154 32 32 GLY HA3 H 3.841 0.00 . 155 32 32 GLY C C 173.902 0.00 . 156 32 32 GLY CA C 44.973 0.03 . 157 32 32 GLY N N 110.749 0.19 . 158 33 33 ASN H H 8.233 0.01 . 159 33 33 ASN C C 175.499 0.00 . 160 33 33 ASN CA C 52.754 0.01 . 161 33 33 ASN CB C 38.523 0.02 . 162 33 33 ASN N N 119.144 0.16 . 163 34 34 SER H H 8.334 0.01 . 164 34 34 SER HA H 4.293 0.00 . 165 34 34 SER HB2 H 3.849 0.00 . 166 34 34 SER HB3 H 3.810 0.00 . 167 34 34 SER C C 174.748 0.00 . 168 34 34 SER CA C 58.526 0.08 . 169 34 34 SER CB C 63.090 0.07 . 170 34 34 SER N N 117.023 0.20 . 171 35 35 ASN H H 8.394 0.03 . 172 35 35 ASN HA H 4.063 0.00 . 173 35 35 ASN HB2 H 2.752 0.00 . 174 35 35 ASN HB3 H 2.644 0.00 . 175 35 35 ASN C C 175.339 0.00 . 176 35 35 ASN CA C 53.361 0.13 . 177 35 35 ASN CB C 38.299 0.02 . 178 35 35 ASN N N 121.438 0.21 . 179 36 36 GLU H H 8.182 0.05 . 180 36 36 GLU HA H 4.204 0.00 . 181 36 36 GLU HB2 H 1.823 0.00 . 182 36 36 GLU HB3 H 1.788 0.01 . 183 36 36 GLU HG2 H 2.499 0.00 . 184 36 36 GLU HG3 H 2.468 0.00 . 185 36 36 GLU C C 177.255 0.00 . 186 36 36 GLU CA C 57.384 0.10 . 187 36 36 GLU CB C 30.321 1.63 . 188 36 36 GLU N N 120.871 0.04 . 189 37 37 LEU H H 8.046 0.02 . 190 37 37 LEU HA H 4.286 0.00 . 191 37 37 LEU HB2 H 1.786 0.01 . 192 37 37 LEU HB3 H 1.687 0.02 . 193 37 37 LEU HG H 1.668 0.00 . 194 37 37 LEU HD1 H 0.791 0.00 . 195 37 37 LEU HD2 H 0.791 0.00 . 196 37 37 LEU C C 177.861 0.00 . 197 37 37 LEU CA C 55.590 0.24 . 198 37 37 LEU CB C 41.377 0.05 . 199 37 37 LEU N N 121.968 0.15 . 200 38 38 ALA H H 7.794 0.01 . 201 38 38 ALA HA H 4.146 0.00 . 202 38 38 ALA HB H 1.351 0.01 . 203 38 38 ALA C C 179.600 0.00 . 204 38 38 ALA CA C 53.400 0.42 . 205 38 38 ALA CB C 17.615 0.41 . 206 38 38 ALA N N 122.020 0.13 . 207 39 39 LEU H H 7.804 0.03 . 208 39 39 LEU HA H 4.075 0.00 . 209 39 39 LEU C C 176.441 0.00 . 210 39 39 LEU CA C 56.130 0.21 . 211 39 39 LEU CB C 41.134 0.00 . 212 39 39 LEU N N 119.170 0.07 . 213 40 40 LYS H H 7.919 0.09 . 214 40 40 LYS C C 177.351 0.00 . 215 40 40 LYS CA C 56.592 0.03 . 216 40 40 LYS CB C 32.012 0.00 . 217 40 40 LYS N N 122.779 1.90 . 218 41 41 LEU H H 8.079 0.03 . 219 41 41 LEU C C 177.734 0.00 . 220 41 41 LEU CA C 55.914 0.12 . 221 41 41 LEU CB C 41.020 0.19 . 222 41 41 LEU N N 122.563 0.41 . 223 42 42 ALA H H 7.941 0.07 . 224 42 42 ALA HA H 4.182 0.00 . 225 42 42 ALA HB H 1.289 0.00 . 226 42 42 ALA C C 178.596 0.00 . 227 42 42 ALA CA C 52.911 0.10 . 228 42 42 ALA CB C 17.807 0.17 . 229 42 42 ALA N N 123.217 0.31 . 230 43 43 GLY H H 7.905 0.01 . 231 43 43 GLY HA2 H 3.819 0.01 . 232 43 43 GLY HA3 H 3.819 0.01 . 233 43 43 GLY C C 174.434 0.00 . 234 43 43 GLY CA C 45.078 0.05 . 235 43 43 GLY N N 106.379 0.18 . 236 44 44 LEU H H 7.676 0.01 . 237 44 44 LEU HA H 4.227 0.00 . 238 44 44 LEU HB2 H 1.599 0.00 . 239 44 44 LEU HB3 H 1.574 0.00 . 240 44 44 LEU HG H 1.456 0.00 . 241 44 44 LEU HD1 H 0.774 0.01 . 242 44 44 LEU HD2 H 0.744 0.01 . 243 44 44 LEU C C 177.112 0.00 . 244 44 44 LEU CA C 54.712 0.06 . 245 44 44 LEU CB C 41.578 0.04 . 246 44 44 LEU N N 120.900 0.18 . 247 45 45 ASP H H 8.318 0.02 . 248 45 45 ASP HA H 4.131 0.02 . 249 45 45 ASP HB2 H 2.633 0.00 . 250 45 45 ASP HB3 H 2.535 0.00 . 251 45 45 ASP C C 176.265 0.00 . 252 45 45 ASP CA C 53.779 0.08 . 253 45 45 ASP CB C 40.456 0.07 . 254 45 45 ASP N N 121.558 0.15 . 255 46 46 ILE H H 7.852 0.01 . 256 46 46 ILE C C 176.025 0.00 . 257 46 46 ILE CA C 61.043 0.02 . 258 46 46 ILE CB C 37.859 0.08 . 259 46 46 ILE N N 120.455 0.10 . 260 47 47 ASN H H 8.392 0.02 . 261 47 47 ASN C C 174.992 0.00 . 262 47 47 ASN CA C 53.017 0.02 . 263 47 47 ASN CB C 38.264 0.00 . 264 47 47 ASN N N 121.831 0.03 . 265 48 48 LYS H H 8.105 0.01 . 266 48 48 LYS HA H 4.207 0.00 . 267 48 48 LYS HB2 H 1.918 0.00 . 268 48 48 LYS HB3 H 1.789 0.00 . 269 48 48 LYS HD2 H 1.707 0.00 . 270 48 48 LYS HD3 H 1.570 0.00 . 271 48 48 LYS HE2 H 2.889 0.00 . 272 48 48 LYS HE3 H 2.872 0.00 . 273 48 48 LYS C C 176.675 0.00 . 274 48 48 LYS CA C 55.925 0.03 . 275 48 48 LYS CB C 32.050 0.04 . 276 48 48 LYS N N 122.088 0.15 . 277 49 49 THR H H 8.172 0.04 . 278 49 49 THR HA H 4.461 0.00 . 279 49 49 THR HB H 3.858 0.02 . 280 49 49 THR HG2 H 1.115 0.00 . 281 49 49 THR C C 174.616 0.00 . 282 49 49 THR CA C 61.554 0.02 . 283 49 49 THR CB C 69.374 0.00 . 284 49 49 THR N N 116.053 0.38 . 285 50 50 GLU H H 8.411 0.01 . 286 50 50 GLU HA H 4.249 0.01 . 287 50 50 GLU HB2 H 1.988 0.00 . 288 50 50 GLU HB3 H 1.878 0.00 . 289 50 50 GLU HG2 H 2.209 0.00 . 290 50 50 GLU HG3 H 2.172 0.00 . 291 50 50 GLU HE2 H 2.764 0.00 . 292 50 50 GLU C C 176.914 0.00 . 293 50 50 GLU CA C 56.385 0.03 . 294 50 50 GLU CB C 29.377 0.01 . 295 50 50 GLU N N 123.754 0.09 . 296 51 51 GLY H H 8.399 0.01 . 297 51 51 GLY HA2 H 3.912 0.01 . 298 51 51 GLY HA3 H 3.879 0.00 . 299 51 51 GLY C C 174.222 0.00 . 300 51 51 GLY CA C 44.847 0.02 . 301 51 51 GLY N N 110.503 0.13 . 302 52 52 GLU H H 8.170 0.08 . 303 52 52 GLU HA H 4.213 0.00 . 304 52 52 GLU HB2 H 1.974 0.00 . 305 52 52 GLU HB3 H 1.848 0.00 . 306 52 52 GLU HG2 H 2.197 0.00 . 307 52 52 GLU HG3 H 2.150 0.00 . 308 52 52 GLU C C 176.905 0.00 . 309 52 52 GLU CA C 56.062 0.17 . 310 52 52 GLU CB C 29.599 0.02 . 311 52 52 GLU N N 121.010 0.30 . 312 53 53 GLU H H 8.507 0.01 . 313 53 53 GLU HA H 4.213 0.00 . 314 53 53 GLU HB2 H 1.966 0.00 . 315 53 53 GLU HB3 H 1.869 0.00 . 316 53 53 GLU HG2 H 2.187 0.02 . 317 53 53 GLU HG3 H 2.181 0.02 . 318 53 53 GLU C C 176.655 0.00 . 319 53 53 GLU CA C 56.615 0.06 . 320 53 53 GLU CB C 29.288 0.03 . 321 53 53 GLU N N 121.983 0.12 . 322 54 54 ASP H H 8.308 0.01 . 323 54 54 ASP HA H 4.175 0.02 . 324 54 54 ASP HB2 H 2.639 0.02 . 325 54 54 ASP HB3 H 2.532 0.00 . 326 54 54 ASP C C 176.506 0.00 . 327 54 54 ASP CA C 54.299 0.02 . 328 54 54 ASP CB C 40.471 0.00 . 329 54 54 ASP N N 121.554 0.12 . 330 55 55 ALA H H 8.114 0.00 . 331 55 55 ALA HA H 4.474 0.00 . 332 55 55 ALA HB H 1.323 0.00 . 333 55 55 ALA C C 178.204 0.00 . 334 55 55 ALA CA C 52.649 0.01 . 335 55 55 ALA CB C 18.195 0.01 . 336 55 55 ALA N N 124.481 0.15 . 337 56 56 GLN H H 8.208 0.01 . 338 56 56 GLN HA H 4.165 0.01 . 339 56 56 GLN HB2 H 2.056 0.00 . 340 56 56 GLN HB3 H 1.934 0.00 . 341 56 56 GLN HG2 H 2.308 0.00 . 342 56 56 GLN HG3 H 2.276 0.00 . 343 56 56 GLN C C 176.441 0.00 . 344 56 56 GLN CA C 55.724 0.02 . 345 56 56 GLN CB C 28.167 0.00 . 346 56 56 GLN N N 118.611 0.11 . 347 57 57 ARG H H 8.097 0.01 . 348 57 57 ARG C C 176.600 0.00 . 349 57 57 ARG CA C 55.948 0.10 . 350 57 57 ARG CB C 29.726 0.01 . 351 57 57 ARG N N 122.170 0.04 . 352 58 58 SER H H 8.313 0.01 . 353 58 58 SER C C 174.870 0.00 . 354 58 58 SER CA C 58.136 0.05 . 355 58 58 SER CB C 63.135 0.06 . 356 58 58 SER N N 117.128 0.03 . 357 59 59 SER H H 8.334 0.01 . 358 59 59 SER C C 175.077 0.00 . 359 59 59 SER CA C 58.265 0.05 . 360 59 59 SER CB C 63.189 0.10 . 361 59 59 SER N N 118.119 0.06 . 362 60 60 THR H H 8.147 0.03 . 363 60 60 THR HA H 4.279 0.00 . 364 60 60 THR HG2 H 1.112 0.00 . 365 60 60 THR C C 174.870 0.00 . 366 60 60 THR CA C 61.803 0.03 . 367 60 60 THR CB C 69.100 0.02 . 368 60 60 THR N N 115.848 0.11 . 369 61 61 GLU H H 8.245 0.01 . 370 61 61 GLU HB2 H 1.981 0.00 . 371 61 61 GLU HB3 H 1.874 0.00 . 372 61 61 GLU HG2 H 2.212 0.00 . 373 61 61 GLU HG3 H 2.169 0.00 . 374 61 61 GLU C C 176.559 0.00 . 375 61 61 GLU CA C 56.436 0.03 . 376 61 61 GLU CB C 29.279 0.01 . 377 61 61 GLU N N 123.319 0.14 . 378 62 62 GLN H H 8.323 0.01 . 379 62 62 GLN C C 176.107 0.00 . 380 62 62 GLN CA C 55.464 0.09 . 381 62 62 GLN CB C 28.562 0.04 . 382 62 62 GLN N N 121.670 0.06 . 383 63 63 SER H H 8.329 0.01 . 384 63 63 SER HA H 4.298 0.00 . 385 63 63 SER HB2 H 3.874 0.00 . 386 63 63 SER HB3 H 3.846 0.00 . 387 63 63 SER C C 175.174 0.00 . 388 63 63 SER CA C 58.197 0.04 . 389 63 63 SER CB C 63.228 0.03 . 390 63 63 SER N N 117.606 0.23 . 391 64 64 GLY H H 8.373 0.00 . 392 64 64 GLY HA2 H 3.887 0.00 . 393 64 64 GLY HA3 H 3.887 0.00 . 394 64 64 GLY C C 174.231 0.00 . 395 64 64 GLY CA C 44.852 0.04 . 396 64 64 GLY N N 111.252 0.14 . 397 65 65 GLU H H 8.222 0.01 . 398 65 65 GLU HA H 3.881 0.00 . 399 65 65 GLU HB2 H 1.968 0.01 . 400 65 65 GLU HB3 H 1.847 0.00 . 401 65 65 GLU HG2 H 2.207 0.00 . 402 65 65 GLU HG3 H 2.168 0.00 . 403 65 65 GLU C C 176.516 0.00 . 404 65 65 GLU CA C 56.104 0.02 . 405 65 65 GLU CB C 29.412 0.00 . 406 65 65 GLU N N 121.149 0.18 . 407 66 66 ALA H H 8.308 0.00 . 408 66 66 ALA HA H 4.199 0.00 . 409 66 66 ALA HB H 1.303 0.00 . 410 66 66 ALA C C 177.794 0.00 . 411 66 66 ALA CA C 52.166 0.00 . 412 66 66 ALA CB C 18.159 0.01 . 413 66 66 ALA N N 125.332 0.13 . 414 67 67 GLN H H 8.299 0.01 . 415 67 67 GLN HA H 4.228 0.01 . 416 67 67 GLN HB2 H 2.041 0.00 . 417 67 67 GLN HB3 H 1.916 0.00 . 418 67 67 GLN HG2 H 2.310 0.00 . 419 67 67 GLN HG3 H 2.310 0.00 . 420 67 67 GLN C C 176.643 0.00 . 421 67 67 GLN CA C 55.512 0.04 . 422 67 67 GLN CB C 28.656 0.01 . 423 67 67 GLN N N 119.897 0.15 . 424 68 68 GLY H H 8.301 0.01 . 425 68 68 GLY HA2 H 3.882 0.00 . 426 68 68 GLY HA3 H 3.843 0.00 . 427 68 68 GLY C C 174.257 0.00 . 428 68 68 GLY CA C 44.901 0.03 . 429 68 68 GLY N N 110.180 0.15 . 430 69 69 GLU H H 8.192 0.01 . 431 69 69 GLU C C 176.524 0.00 . 432 69 69 GLU CA C 56.133 0.02 . 433 69 69 GLU CB C 29.433 0.01 . 434 69 69 GLU N N 121.071 0.05 . 435 70 70 ALA H H 8.245 0.00 . 436 70 70 ALA HA H 4.176 0.00 . 437 70 70 ALA HB H 1.311 0.00 . 438 70 70 ALA C C 177.626 0.00 . 439 70 70 ALA CA C 52.110 0.03 . 440 70 70 ALA CB C 18.155 0.10 . 441 70 70 ALA N N 125.200 0.09 . 442 71 71 ALA H H 8.119 0.01 . 443 71 71 ALA C C 177.803 0.00 . 444 71 71 ALA CA C 51.994 0.03 . 445 71 71 ALA CB C 18.244 0.00 . 446 71 71 ALA N N 123.394 0.03 . 447 72 72 LYS H H 8.156 0.01 . 448 72 72 LYS C C 176.675 0.00 . 449 72 72 LYS CA C 55.822 0.05 . 450 72 72 LYS CB C 32.139 0.00 . 451 72 72 LYS N N 121.108 0.10 . 452 73 73 SER H H 8.271 0.01 . 453 73 73 SER HA H 4.253 0.00 . 454 73 73 SER HB3 H 3.819 0.00 . 455 73 73 SER C C 174.470 0.00 . 456 73 73 SER CA C 57.863 0.01 . 457 73 73 SER CB C 63.267 0.01 . 458 73 73 SER N N 117.562 0.15 . 459 74 74 GLU H H 8.389 0.01 . 460 74 74 GLU HA H 4.232 0.02 . 461 74 74 GLU C C 175.659 0.00 . 462 74 74 GLU CA C 56.192 0.04 . 463 74 74 GLU CB C 29.575 0.01 . 464 74 74 GLU N N 123.595 0.07 . 465 75 75 SER H H 7.914 0.01 . 466 75 75 SER HA H 4.292 0.00 . 467 75 75 SER CA C 59.614 0.03 . 468 75 75 SER CB C 64.233 0.00 . 469 75 75 SER N N 122.304 0.06 . stop_ save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name PKIA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ASP N 0.9285 0.0147 2 3 VAL N 0.9921 0.014 3 4 GLU N 0.9495 0.0169 4 5 THR N 0.7554 0.0563 5 6 THR N 0.7363 0.167 6 7 TYR N 0.8771 0.129 7 8 ALA N 0.6212 0.0346 8 9 ASP N 0.8595 0.022 9 10 PHE N 1.144 0.0424 10 11 ILE N 0.9626 0.0231 11 13 SER N 0.9491 0.0392 12 14 GLY N 0.8272 0.148 13 15 ARG N 0.7627 0.0875 14 16 THR N 1.65 0.404 15 17 GLY N 2.932 0.871 16 19 ARG N 3.678 1.29 17 20 ASN N 2.926 0.501 18 21 ALA N 2.722 0.93 19 22 ILE N 2.286 0.598 20 23 HIS N 1.005 0.0318 21 24 ASP N 0.6692 0.0561 22 25 ILE N 0.8842 0.0663 23 26 LEU N 0.9741 0.0464 24 27 VAL N 0.9116 0.0394 25 29 SER N 1.05 0.0567 26 30 ALA N 0.9415 0.0215 27 31 SER N 0.9409 0.0191 28 32 GLY N 0.8484 0.0147 29 33 ASN N 0.6191 0.0142 30 34 SER N 0.7086 0.0202 31 35 ASN N 0.8716 0.0253 32 36 GLU N 1.041 0.0158 33 37 LEU N 1.027 0.0259 34 38 ALA N 1.175 0.0501 35 39 LEU N 1.229 0.0143 36 40 LYS N 1.079 0.0362 37 43 GLY N 1.035 0.0281 38 44 LEU N 1.015 0.0137 39 45 ASP N 1.005 0.0587 40 46 ILE N 0.8893 0.0136 41 47 ASN N 0.7934 0.0129 42 48 LYS N 0.6521 0.00926 43 49 THR N 0.6924 0.0122 44 50 GLU N 0.7023 0.00786 45 51 GLY N 0.7245 0.00919 46 52 GLU N 0.7143 0.0227 47 53 GLU N 0.7014 0.00775 48 54 ASP N 0.6559 0.00885 49 55 ALA N 0.6573 0.00713 50 56 GLN N 0.6863 0.0048 51 57 ARG N 0.6521 0.00985 52 58 SER N 0.7015 0.0103 53 59 SER N 0.6905 0.00982 54 60 THR N 0.6658 0.00946 55 61 GLU N 0.6624 0.00822 56 62 GLN N 0.6807 0.0131 57 63 SER N 0.7973 0.0309 58 64 GLY N 0.7049 0.0154 59 65 GLU N 0.7253 0.00618 60 66 ALA N 0.7398 0.00553 61 67 GLN N 0.7367 0.0207 62 68 GLY N 0.7571 0.00946 63 69 GLU N 0.7187 0.00516 64 70 ALA N 0.7695 0.0111 65 71 ALA N 0.7606 0.00698 66 72 LYS N 0.8108 0.0068 67 73 SER N 0.8196 0.00747 68 74 GLU N 0.8725 0.0247 69 75 SER N 1.283 0.0102 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name PKIA _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ASP N 0.1901 0.00116 . . 2 3 VAL N 0.09787 0.00104 . . 3 4 GLU N 0.06383 0.00133 . . 4 5 THR N 0.2815 0.0145 . . 5 6 THR N 0.2098 0.0316 . . 6 7 TYR N 0.287 0.0889 . . 7 8 ALA N 0.3766 0.0466 . . 8 9 ASP N 0.1308 0.00349 . . 9 10 PHE N 0.04002 0.00414 . . 10 12 ALA N 0.01376 0.0116 . . 11 13 SER N 0.06389 0.00104 . . 12 14 GLY N 0.3631 0.232 . . 13 15 ARG N 0.3193 0.021 . . 14 16 THR N 0.01338 0.01 . . 15 17 GLY N 0.03743 0.0079 . . 16 19 ARG N 0.1131 0.061 . . 17 20 ASN N 0.006737 0.00057 . . 18 21 ALA N 0.2635 0.0703 . . 19 22 ILE N 0.0069 0.000517 . . 20 23 HIS N 0.185 0.034 . . 21 24 ASP N 0.4189 0.0379 . . 22 25 ILE N 0.6562 0.0804 . . 23 26 LEU N 0.7902 0.0485 . . 24 27 VAL N 0.02158 0.00899 . . 25 28 SER N 0.04581 0.00101 . . 26 29 SER N 0.05619 0.00356 . . 27 30 ALA N 0.06369 0.00323 . . 28 31 SER N 0.07019 0.000971 . . 29 32 GLY N 0.09522 0.00356 . . 30 33 ASN N 0.2441 0.0164 . . 31 34 SER N 0.3718 0.00511 . . 32 35 ASN N 0.5769 0.00427 . . 33 36 GLU N 0.5229 0.0111 . . 34 37 LEU N 0.05733 0.0164 . . 35 38 ALA N 0.0495 0.00176 . . 36 39 LEU N 0.03483 0.000941 . . 37 40 LYS N 0.0624 0.00352 . . 38 41 LEU N 0.1599 0.00145 . . 39 43 GLY N 0.06185 0.00415 . . 40 44 LEU N 0.0493 0.000904 . . 41 45 ASP N 0.03662 0.029 . . 42 46 ILE N 0.09309 0.00134 . . 43 47 ASN N 0.1098 0.00266 . . 44 48 LYS N 0.3007 0.00204 . . 45 49 THR N 0.2006 0.0032 . . 46 50 GLU N 0.2255 0.00206 . . 47 51 GLY N 0.2235 0.00186 . . 48 52 GLU N 0.2086 0.0436 . . 49 53 GLU N 0.2856 0.000882 . . 50 54 ASP N 0.2752 0.00178 . . 51 55 ALA N 0.2334 0.00342 . . 52 56 GLN N 0.2702 0.00275 . . 53 57 ARG N 0.3007 0.00344 . . 54 58 SER N 0.309 0.00464 . . 55 59 SER N 0.2877 0.00709 . . 56 60 THR N 0.3279 0.00317 . . 57 61 GLU N 0.3375 0.00484 . . 58 62 GLN N 0.3717 0.00406 . . 59 63 SER N 0.3623 0.0102 . . 60 64 GLY N 0.2831 0.0049 . . 61 65 GLU N 0.4645 0.00293 . . 62 66 ALA N 0.3612 0.00271 . . 63 67 GLN N 0.4976 0.0105 . . 64 68 GLY N 0.3987 0.00352 . . 65 69 GLU N 0.3447 0.00691 . . 66 70 ALA N 0.3199 0.00586 . . 67 71 ALA N 0.5587 0.0131 . . 68 72 LYS N 0.5252 0.00791 . . 69 73 SER N 0.5616 0.00468 . . 70 74 GLU N 0.6313 0.0107 . . 71 75 SER N 1.055 0.0114 . . stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '1H-15N heteronoe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _Mol_system_component_name PKIA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ASP -0.10287 0.00962 3 VAL 0.37396 0.0066 4 GLU 0.41363 0.00895 10 PHE 0.51477 0.01512 11 ILE 0.86014 0.03794 12 ALA 0.55017 0.02108 14 GLY 0.84585 0.03111 15 ARG 0.96034 0.05287 16 THR 0.92022 0.0352 17 GLY 0.93533 0.02435 18 ARG 0.88239 0.05872 19 ARG 0.97861 0.03307 20 ASN 0.86842 0.06494 21 ALA 0.89022 0.05649 25 ILE 0.65284 0.04003 26 LEU 0.58126 0.03104 27 VAL 0.52554 0.02485 28 SER 0.49704 0.02194 29 SER 0.54912 0.02058 30 ALA 0.45028 0.01489 31 SER 0.42012 0.01385 32 GLY 0.34075 0.00628 34 SER 0.52394 0.01542 35 ASN 0.59746 0.01668 36 GLU 0.57657 0.018 37 LEU 0.69036 0.02067 38 ALA 0.57617 0.01556 39 LEU 0.62797 0.01532 40 LYS 0.55626 0.00938 41 LEU 0.6 0.01558 42 ALA 0.62128 0.01904 43 GLY 0.58335 0.0149 46 ILE 0.61878 0.00916 47 ASN 0.47896 0.00973 48 LYS 0.47506 0.00688 49 THR 0.36383 0.00662 50 GLU 0.29722 0.00636 51 GLY 0.25623 0.00658 52 GLU 0.61068 0.00915 53 GLU 0.52001 0.006 54 ASP 0.5103 0.00656 55 ALA 0.39247 0.00685 58 SER 0.44254 0.00851 59 SER 0.39585 0.00959 60 THR 0.38856 0.00689 61 GLU 0.42576 0.00745 62 GLN 0.32573 0.00555 63 SER 0.34329 0.00623 64 GLY 0.19474 0.00756 65 GLU 0.19285 0.00682 66 ALA 0.27855 0.00691 67 GLN 0.17353 0.00649 68 GLY 0.16721 0.00664 69 GLU 0.26786 0.00326 70 ALA 0.13304 0.00724 71 ALA 0.04524 0.00704 72 LYS -0.21616 0.00689 73 SER -0.10244 0.00855 74 GLU -0.70801 0.0094 75 SER -1.46516 0.01162 stop_ save_