data_19980 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the catalytic domain of human serine/threonine phosphatase calcineurin in unligated state ; _BMRB_accession_number 19980 _BMRB_flat_file_name bmr19980.str _Entry_type original _Submission_date 2014-05-20 _Accession_date 2014-05-20 _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 Takeuchi Koh . . 2 Sun Zhen-Yu . . 3 Gal Maayan . . 4 Li Shuai . . 5 Wagner Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 124 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19981 CnA-VIVIT stop_ _Original_release_date 2014-10-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR resonance assignments of the catalytic domain of human serine/threonine phosphatase calcineurin in unligated and PVIVIT-peptide-bound states' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25209144 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Takeuchi Koh . . 2 Sun Zhen-Yu . . 3 Li Shuai . . 4 Gal Maayan . . 5 Wagner Gerhard . . stop_ _Journal_abbreviation 'Biomol. 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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CnA free' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CnA $CnA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CnA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CnA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 350 _Mol_residue_sequence ; GPLGSEPKAIDPKLSTTDRV VKAVPFPPSHRLTAKEVFDN DGKPRVDILKAHLMKEGRLE ESVALRIITEGASILRQEKN LLDIDAPVTVCGDIHGQFFD LMKLFEVGGSPANTRYLFLG DYVDRGYFSIECVLYLWALK ILYPKTLFLLRGNHECRHLT EYFTFKQECKIKYSERVYDA CMDAFDCLPLAALMNQQFLC VHGGLSPEINTLDDIRKLDR FKEPPAYGPMCDILWSDPLE DFGNEKTQEHFTHNTVRGCS YFYSYPAVCEFLQHNNLLSI LRAHEAQDAGYRMYRKSQTT GFPSLITIFSAPNYLDVYNN KAAVLKYENNVMNIRQFNCS PHPSWAPNFD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 0 LEU 4 1 GLY 5 2 SER 6 3 GLU 7 4 PRO 8 5 LYS 9 6 ALA 10 7 ILE 11 8 ASP 12 9 PRO 13 10 LYS 14 11 LEU 15 12 SER 16 13 THR 17 14 THR 18 15 ASP 19 16 ARG 20 17 VAL 21 18 VAL 22 19 LYS 23 20 ALA 24 21 VAL 25 22 PRO 26 23 PHE 27 24 PRO 28 25 PRO 29 26 SER 30 27 HIS 31 28 ARG 32 29 LEU 33 30 THR 34 31 ALA 35 32 LYS 36 33 GLU 37 34 VAL 38 35 PHE 39 36 ASP 40 37 ASN 41 38 ASP 42 39 GLY 43 40 LYS 44 41 PRO 45 42 ARG 46 43 VAL 47 44 ASP 48 45 ILE 49 46 LEU 50 47 LYS 51 48 ALA 52 49 HIS 53 50 LEU 54 51 MET 55 52 LYS 56 53 GLU 57 54 GLY 58 55 ARG 59 56 LEU 60 57 GLU 61 58 GLU 62 59 SER 63 60 VAL 64 61 ALA 65 62 LEU 66 63 ARG 67 64 ILE 68 65 ILE 69 66 THR 70 67 GLU 71 68 GLY 72 69 ALA 73 70 SER 74 71 ILE 75 72 LEU 76 73 ARG 77 74 GLN 78 75 GLU 79 76 LYS 80 77 ASN 81 78 LEU 82 79 LEU 83 80 ASP 84 81 ILE 85 82 ASP 86 83 ALA 87 84 PRO 88 85 VAL 89 86 THR 90 87 VAL 91 88 CYS 92 89 GLY 93 90 ASP 94 91 ILE 95 92 HIS 96 93 GLY 97 94 GLN 98 95 PHE 99 96 PHE 100 97 ASP 101 98 LEU 102 99 MET 103 100 LYS 104 101 LEU 105 102 PHE 106 103 GLU 107 104 VAL 108 105 GLY 109 106 GLY 110 107 SER 111 108 PRO 112 109 ALA 113 110 ASN 114 111 THR 115 112 ARG 116 113 TYR 117 114 LEU 118 115 PHE 119 116 LEU 120 117 GLY 121 118 ASP 122 119 TYR 123 120 VAL 124 121 ASP 125 122 ARG 126 123 GLY 127 124 TYR 128 125 PHE 129 126 SER 130 127 ILE 131 128 GLU 132 129 CYS 133 130 VAL 134 131 LEU 135 132 TYR 136 133 LEU 137 134 TRP 138 135 ALA 139 136 LEU 140 137 LYS 141 138 ILE 142 139 LEU 143 140 TYR 144 141 PRO 145 142 LYS 146 143 THR 147 144 LEU 148 145 PHE 149 146 LEU 150 147 LEU 151 148 ARG 152 149 GLY 153 150 ASN 154 151 HIS 155 152 GLU 156 153 CYS 157 154 ARG 158 155 HIS 159 156 LEU 160 157 THR 161 158 GLU 162 159 TYR 163 160 PHE 164 161 THR 165 162 PHE 166 163 LYS 167 164 GLN 168 165 GLU 169 166 CYS 170 167 LYS 171 168 ILE 172 169 LYS 173 170 TYR 174 171 SER 175 172 GLU 176 173 ARG 177 174 VAL 178 175 TYR 179 176 ASP 180 177 ALA 181 178 CYS 182 179 MET 183 180 ASP 184 181 ALA 185 182 PHE 186 183 ASP 187 184 CYS 188 185 LEU 189 186 PRO 190 187 LEU 191 188 ALA 192 189 ALA 193 190 LEU 194 191 MET 195 192 ASN 196 193 GLN 197 194 GLN 198 195 PHE 199 196 LEU 200 197 CYS 201 198 VAL 202 199 HIS 203 200 GLY 204 201 GLY 205 202 LEU 206 203 SER 207 204 PRO 208 205 GLU 209 206 ILE 210 207 ASN 211 208 THR 212 209 LEU 213 210 ASP 214 211 ASP 215 212 ILE 216 213 ARG 217 214 LYS 218 215 LEU 219 216 ASP 220 217 ARG 221 218 PHE 222 219 LYS 223 220 GLU 224 221 PRO 225 222 PRO 226 223 ALA 227 224 TYR 228 225 GLY 229 226 PRO 230 227 MET 231 228 CYS 232 229 ASP 233 230 ILE 234 231 LEU 235 232 TRP 236 233 SER 237 234 ASP 238 235 PRO 239 236 LEU 240 237 GLU 241 238 ASP 242 239 PHE 243 240 GLY 244 241 ASN 245 242 GLU 246 243 LYS 247 244 THR 248 245 GLN 249 246 GLU 250 247 HIS 251 248 PHE 252 249 THR 253 250 HIS 254 251 ASN 255 252 THR 256 253 VAL 257 254 ARG 258 255 GLY 259 256 CYS 260 257 SER 261 258 TYR 262 259 PHE 263 260 TYR 264 261 SER 265 262 TYR 266 263 PRO 267 264 ALA 268 265 VAL 269 266 CYS 270 267 GLU 271 268 PHE 272 269 LEU 273 270 GLN 274 271 HIS 275 272 ASN 276 273 ASN 277 274 LEU 278 275 LEU 279 276 SER 280 277 ILE 281 278 LEU 282 279 ARG 283 280 ALA 284 281 HIS 285 282 GLU 286 283 ALA 287 284 GLN 288 285 ASP 289 286 ALA 290 287 GLY 291 288 TYR 292 289 ARG 293 290 MET 294 291 TYR 295 292 ARG 296 293 LYS 297 294 SER 298 295 GLN 299 296 THR 300 297 THR 301 298 GLY 302 299 PHE 303 300 PRO 304 301 SER 305 302 LEU 306 303 ILE 307 304 THR 308 305 ILE 309 306 PHE 310 307 SER 311 308 ALA 312 309 PRO 313 310 ASN 314 311 TYR 315 312 LEU 316 313 ASP 317 314 VAL 318 315 TYR 319 316 ASN 320 317 ASN 321 318 LYS 322 319 ALA 323 320 ALA 324 321 VAL 325 322 LEU 326 323 LYS 327 324 TYR 328 325 GLU 329 326 ASN 330 327 ASN 331 328 VAL 332 329 MET 333 330 ASN 334 331 ILE 335 332 ARG 336 333 GLN 337 334 PHE 338 335 ASN 339 336 CYS 340 337 SER 341 338 PRO 342 339 HIS 343 340 PRO 344 341 SER 345 342 TRP 346 343 ALA 347 344 PRO 348 345 ASN 349 346 PHE 350 347 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 BMRB 19981 CnA 100.00 350 100.00 100.00 0.00e+00 PDB 1AUI "Human Calcineurin Heterodimer" 98.57 521 99.42 99.42 0.00e+00 PDB 1M63 "Crystal Structure Of Calcineurin-Cyclophilin-Cyclosporin Shows Common But Distinct Recognition Of Immunophilin-Drug Complexes" 98.57 372 99.42 99.42 0.00e+00 PDB 1MF8 "Crystal Structure Of Human Calcineurin Complexed With Cyclosporin A And Human Cyclophilin" 93.43 373 99.39 99.39 0.00e+00 PDB 1TCO "Ternary Complex Of A Calcineurin A Fragment, Calcineurin B, Fkbp12 And The Immunosuppressant Drug Fk506 (tacrolimus)" 94.00 375 99.09 99.39 0.00e+00 PDB 2JOG "Structure Of The Calcineurin-Nfat Complex" 93.14 327 99.39 99.39 0.00e+00 PDB 2P6B "Crystal Structure Of Human Calcineurin In Complex With Pvivit Peptide" 99.71 383 98.57 98.57 0.00e+00 PDB 3LL8 "Crystal Structure Of Calcineurin In Complex With Akap79 Peptide" 95.14 357 99.40 99.40 0.00e+00 PDB 4F0Z "Crystal Structure Of Calcineurin In Complex With The Calcineurin- Inhibiting Domain Of The African Swine Fever Virus Protein A2" 98.57 372 99.42 99.42 0.00e+00 PDB 4IL1 "Crystal Structure Of The Rat Calcineurin" 98.57 823 99.13 99.42 0.00e+00 PDB 4ORB "Crytal Structure Of Mouse Calcineurin" 98.57 519 99.13 99.42 0.00e+00 DBJ BAA14083 "calcineurin A alpha [Rattus norvegicus]" 98.57 521 99.13 99.42 0.00e+00 DBJ BAE27131 "unnamed protein product [Mus musculus]" 98.57 511 99.13 99.42 0.00e+00 DBJ BAE29521 "unnamed protein product [Mus musculus]" 98.57 511 99.13 99.42 0.00e+00 DBJ BAF83221 "unnamed protein product [Homo sapiens]" 98.57 511 99.42 99.42 0.00e+00 DBJ BAG11443 "serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform [synthetic construct]" 98.57 511 99.42 99.42 0.00e+00 EMBL CAA40398 "serine/threonine specific protein phosphatase [Rattus norvegicus]" 98.57 511 99.13 99.42 0.00e+00 EMBL CAB89253 "hypothetical protein [Homo sapiens]" 98.57 521 99.42 99.42 0.00e+00 EMBL CAH91746 "hypothetical protein [Pongo abelii]" 98.57 511 99.42 99.42 0.00e+00 EMBL CAL38363 "hypothetical protein [synthetic construct]" 98.57 511 99.42 99.42 0.00e+00 EMBL CAL38589 "hypothetical protein [synthetic construct]" 98.57 511 99.42 99.42 0.00e+00 GB AAA02631 "calmodulin-dependent phosphatase catalytic subunit [Homo sapiens]" 98.57 521 99.42 99.42 0.00e+00 GB AAA37359 "calcineurin catalytic subunit [Mus musculus]" 98.57 521 99.13 99.42 0.00e+00 GB AAA40940 "calcineurin A [Rattus norvegicus]" 98.57 521 99.13 99.42 0.00e+00 GB AAC48473 "calcineurin A alpha [Bos taurus]" 98.57 521 99.13 99.42 0.00e+00 GB AAH25714 "PPP3CA protein [Homo sapiens]" 98.57 511 99.42 99.42 0.00e+00 PRF 1714202A "calcineurin A" 98.57 511 99.13 99.42 0.00e+00 REF NP_000935 "serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform isoform 1 [Homo sapiens]" 98.57 521 99.42 99.42 0.00e+00 REF NP_001076161 "serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform [Oryctolagus cuniculus]" 98.57 511 99.42 99.42 0.00e+00 REF NP_001124163 "serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform isoform 2 [Homo sapiens]" 98.57 511 99.42 99.42 0.00e+00 REF NP_001124164 "serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform isoform 3 [Homo sapiens]" 94.29 469 97.58 98.18 0.00e+00 REF NP_001127457 "serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform [Pongo abelii]" 98.57 511 99.42 99.42 0.00e+00 SP P48452 "RecName: Full=Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform; AltName: Full=CAM-PRP catalytic subunit;" 98.57 521 99.13 99.42 0.00e+00 SP P63328 "RecName: Full=Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform; AltName: Full=CAM-PRP catalytic subunit;" 98.57 521 99.13 99.42 0.00e+00 SP P63329 "RecName: Full=Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform; AltName: Full=CAM-PRP catalytic subunit;" 98.57 521 99.13 99.42 0.00e+00 SP Q08209 "RecName: Full=Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform; AltName: Full=CAM-PRP catalytic subunit;" 98.57 521 99.42 99.42 0.00e+00 TPG DAA28842 "TPA: serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform [Bos taurus]" 98.57 521 99.13 99.42 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CnA Human 9606 Eukaryota Metazoa Homo sapiens 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 $CnA 'recombinant technology' . Escherichia coli . pGEX-6P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CnA 0.4 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CnA 0.4 mM '[U-15N; U-2H; 1H14N-Arg]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CnA 0.4 mM '[U-15N; U-2H; 1H14N-Lys]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CnA 0.4 mM '[U-15N; U-2H; 1-13C-Leu]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CnA 0.4 mM '[U-15N; U-2H; 1-13C-Val]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model UnityPlus _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_5 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_TROSY-hNcaNH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-hNcaNH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.18 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D 1H-15N NOESY' '3D TROSY-hNcaNH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CnA _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 16 19 ARG H H 6.761 0.016 1 2 16 19 ARG N N 119.111 0.07 1 3 18 21 VAL H H 8.576 0.016 1 4 18 21 VAL N N 116.996 0.07 1 5 28 31 ARG H H 8.328 0.016 1 6 28 31 ARG N N 128.006 0.07 1 7 29 32 LEU H H 7.067 0.016 1 8 29 32 LEU N N 120.865 0.07 1 9 30 33 THR H H 8.403 0.016 1 10 30 33 THR N N 113.045 0.07 1 11 31 34 ALA H H 9.132 0.016 1 12 31 34 ALA N N 123.562 0.07 1 13 32 35 LYS H H 7.949 0.016 1 14 32 35 LYS N N 116.108 0.07 1 15 33 36 GLU H H 7.18 0.016 1 16 33 36 GLU N N 116.678 0.07 1 17 34 37 VAL H H 7.485 0.016 1 18 34 37 VAL N N 116.463 0.07 1 19 35 38 PHE H H 8.101 0.016 1 20 35 38 PHE N N 117.751 0.07 1 21 36 39 ASP H H 8.772 0.016 1 22 36 39 ASP N N 122.355 0.07 1 23 38 41 ASP H H 8.199 0.016 1 24 38 41 ASP N N 118.81 0.07 1 25 39 42 GLY H H 8.127 0.016 1 26 39 42 GLY N N 108.708 0.07 1 27 40 43 LYS H H 8.422 0.016 1 28 40 43 LYS N N 122.091 0.07 1 29 42 45 ARG H H 8.761 0.016 1 30 42 45 ARG N N 123.429 0.07 1 31 43 46 VAL H H 7.559 0.016 1 32 43 46 VAL N N 120.221 0.07 1 33 44 47 ASP H H 9.012 0.016 1 34 44 47 ASP N N 121.838 0.07 1 35 45 48 ILE H H 7.16 0.016 1 36 45 48 ILE N N 123.897 0.07 1 37 46 49 LEU H H 7.784 0.016 1 38 46 49 LEU N N 119.214 0.07 1 39 47 50 LYS H H 8.643 0.016 1 40 47 50 LYS N N 118.813 0.07 1 41 48 51 ALA H H 7.294 0.016 1 42 48 51 ALA N N 117.721 0.07 1 43 49 52 HIS H H 7.884 0.016 1 44 49 52 HIS N N 117.089 0.07 1 45 50 53 LEU H H 8.641 0.016 1 46 50 53 LEU N N 118.998 0.07 1 47 51 54 MET H H 8.271 0.016 1 48 51 54 MET N N 116.172 0.07 1 49 52 55 LYS H H 6.972 0.016 1 50 52 55 LYS N N 117.595 0.07 1 51 53 56 GLU H H 7.806 0.016 1 52 53 56 GLU N N 111.828 0.07 1 53 54 57 GLY H H 7.877 0.016 1 54 54 57 GLY N N 106.31 0.07 1 55 55 58 ARG H H 8.887 0.016 1 56 55 58 ARG N N 118.409 0.07 1 57 56 59 LEU H H 8.27 0.016 1 58 56 59 LEU N N 120.904 0.07 1 59 57 60 GLU H H 8.673 0.016 1 60 57 60 GLU N N 122.799 0.07 1 61 58 61 GLU H H 9.315 0.016 1 62 58 61 GLU N N 128.087 0.07 1 63 59 62 SER H H 8.865 0.016 1 64 59 62 SER N N 112.022 0.07 1 65 60 63 VAL H H 7.111 0.016 1 66 60 63 VAL N N 125.267 0.07 1 67 62 65 LEU H H 8.665 0.016 1 68 62 65 LEU N N 120.713 0.07 1 69 70 73 SER H H 7.87 0.016 1 70 70 73 SER N N 112.796 0.07 1 71 71 74 ILE H H 7.054 0.016 1 72 71 74 ILE N N 122.361 0.07 1 73 73 76 ARG H H 8.7 0.016 1 74 73 76 ARG N N 116.41 0.07 1 75 74 77 GLN H H 7.004 0.016 1 76 74 77 GLN N N 112.047 0.07 1 77 75 78 GLU H H 7.74 0.016 1 78 75 78 GLU N N 120.672 0.07 1 79 76 79 LYS H H 8.33 0.016 1 80 76 79 LYS N N 122.48 0.07 1 81 77 80 ASN H H 7.907 0.016 1 82 77 80 ASN N N 113.173 0.07 1 83 78 81 LEU H H 7.398 0.016 1 84 78 81 LEU N N 116.552 0.07 1 85 79 82 LEU H H 8.684 0.016 1 86 79 82 LEU N N 126.103 0.07 1 87 80 83 ASP H H 8.151 0.016 1 88 80 83 ASP N N 121.901 0.07 1 89 81 84 ILE H H 8.028 0.016 1 90 81 84 ILE N N 122.525 0.07 1 91 82 85 ASP H H 8.248 0.016 1 92 82 85 ASP N N 128.088 0.07 1 93 83 86 ALA H H 8.018 0.016 1 94 83 86 ALA N N 120.244 0.07 1 95 85 88 VAL H H 8.225 0.016 1 96 85 88 VAL N N 120.012 0.07 1 97 101 104 LEU H H 8.728 0.016 1 98 101 104 LEU N N 114.216 0.07 1 99 102 105 PHE H H 7.215 0.016 1 100 102 105 PHE N N 115.755 0.07 1 101 103 106 GLU H H 7.412 0.016 1 102 103 106 GLU N N 122.059 0.07 1 103 104 107 VAL H H 7.689 0.016 1 104 104 107 VAL N N 118.541 0.07 1 105 105 108 GLY H H 9.197 0.016 1 106 105 108 GLY N N 107.738 0.07 1 107 106 109 GLY H H 7.366 0.016 1 108 106 109 GLY N N 107.742 0.07 1 109 107 110 SER H H 8.556 0.016 1 110 107 110 SER N N 117.103 0.07 1 111 109 112 ALA H H 7.507 0.016 1 112 109 112 ALA N N 118.214 0.07 1 113 110 113 ASN H H 7.403 0.016 1 114 110 113 ASN N N 111.197 0.07 1 115 111 114 THR H H 7.144 0.016 1 116 111 114 THR N N 118.424 0.07 1 117 112 115 ARG H H 8.549 0.016 1 118 112 115 ARG N N 127.425 0.07 1 119 113 116 TYR H H 7.061 0.016 1 120 113 116 TYR N N 119.317 0.07 1 121 114 117 LEU H H 9.636 0.016 1 122 114 117 LEU N N 125.061 0.07 1 123 142 145 LYS H H 8.351 0.016 1 124 142 145 LYS N N 114.938 0.07 1 125 143 146 THR H H 7.106 0.016 1 126 143 146 THR N N 106.755 0.07 1 127 173 176 ARG H H 8.076 0.016 1 128 173 176 ARG N N 119.246 0.07 1 129 174 177 VAL H H 7.227 0.016 1 130 174 177 VAL N N 119.909 0.07 1 131 175 178 TYR H H 6.957 0.016 1 132 175 178 TYR N N 121.455 0.07 1 133 176 179 ASP H H 8.723 0.016 1 134 176 179 ASP N N 120.779 0.07 1 135 177 180 ALA H H 7.603 0.016 1 136 177 180 ALA N N 121.838 0.07 1 137 192 195 ASN H H 9.784 0.016 1 138 192 195 ASN N N 130.844 0.07 1 139 193 196 GLN H H 8.75 0.016 1 140 193 196 GLN N N 109.044 0.07 1 141 194 197 GLN H H 7.812 0.016 1 142 194 197 GLN N N 115.512 0.07 1 143 205 208 GLU H H 7.897 0.016 1 144 205 208 GLU N N 119.924 0.07 1 145 206 209 ILE H H 7.506 0.016 1 146 206 209 ILE N N 121.167 0.07 1 147 208 211 THR H H 8.326 0.016 1 148 208 211 THR N N 111.661 0.07 1 149 209 212 LEU H H 7.302 0.016 1 150 209 212 LEU N N 117.979 0.07 1 151 210 213 ASP H H 8.079 0.016 1 152 210 213 ASP N N 119.862 0.07 1 153 211 214 ASP H H 7.599 0.016 1 154 211 214 ASP N N 118.64 0.07 1 155 212 215 ILE H H 7.236 0.016 1 156 212 215 ILE N N 116.569 0.07 1 157 213 216 ARG H H 7.467 0.016 1 158 213 216 ARG N N 119.305 0.07 1 159 214 217 LYS H H 7.32 0.016 1 160 214 217 LYS N N 113.415 0.07 1 161 215 218 LEU H H 6.633 0.016 1 162 215 218 LEU N N 118.261 0.07 1 163 217 220 ARG H H 8.331 0.016 1 164 217 220 ARG N N 123.927 0.07 1 165 218 221 PHE H H 7.255 0.016 1 166 218 221 PHE N N 120.433 0.07 1 167 219 222 LYS H H 9.046 0.016 1 168 219 222 LYS N N 121.248 0.07 1 169 220 223 GLU H H 7.974 0.016 1 170 220 223 GLU N N 122.686 0.07 1 171 223 226 ALA H H 8.268 0.016 1 172 223 226 ALA N N 120.109 0.07 1 173 224 227 TYR H H 6.95 0.016 1 174 224 227 TYR N N 111.4 0.07 1 175 225 228 GLY H H 8.923 0.016 1 176 225 228 GLY N N 111.498 0.07 1 177 239 242 PHE H H 7.048 0.016 1 178 239 242 PHE N N 119.322 0.07 1 179 240 243 GLY H H 9.529 0.016 1 180 240 243 GLY N N 123.582 0.07 1 181 241 244 ASN H H 8.578 0.016 1 182 241 244 ASN N N 121.306 0.07 1 183 242 245 GLU H H 9.379 0.016 1 184 242 245 GLU N N 121.824 0.07 1 185 243 246 LYS H H 8.872 0.016 1 186 243 246 LYS N N 120.619 0.07 1 187 244 247 THR H H 7.4 0.016 1 188 244 247 THR N N 111.115 0.07 1 189 269 272 LEU H H 9.037 0.016 1 190 269 272 LEU N N 120.135 0.07 1 191 270 273 GLN H H 7.967 0.016 1 192 270 273 GLN N N 117.605 0.07 1 193 271 274 HIS H H 8.296 0.016 1 194 271 274 HIS N N 117.05 0.07 1 195 272 275 ASN H H 7.063 0.016 1 196 272 275 ASN N N 111.77 0.07 1 197 273 276 ASN H H 7.469 0.016 1 198 273 276 ASN N N 117.832 0.07 1 199 274 277 LEU H H 8.255 0.016 1 200 274 277 LEU N N 116.725 0.07 1 201 276 279 SER H H 7.721 0.016 1 202 276 279 SER N N 117.554 0.07 1 203 277 280 ILE H H 9.319 0.016 1 204 277 280 ILE N N 123.413 0.07 1 205 292 295 ARG H H 8.112 0.016 1 206 292 295 ARG N N 118.239 0.07 1 207 293 296 LYS H H 8.796 0.016 1 208 293 296 LYS N N 128.204 0.07 1 209 294 297 SER H H 8.287 0.016 1 210 294 297 SER N N 119.004 0.07 1 211 296 299 THR H H 7.371 0.016 1 212 296 299 THR N N 109.277 0.07 1 213 298 301 GLY H H 7.92 0.016 1 214 298 301 GLY N N 109.408 0.07 1 215 299 302 PHE H H 8.294 0.016 1 216 299 302 PHE N N 122.661 0.07 1 217 323 326 LYS H H 9.074 0.016 1 218 323 326 LYS N N 126.768 0.07 1 219 324 327 TYR H H 8.82 0.016 1 220 324 327 TYR N N 128.963 0.07 1 221 325 328 GLU H H 7.74 0.016 1 222 325 328 GLU N N 125.057 0.07 1 223 326 329 ASN H H 9.508 0.016 1 224 326 329 ASN N N 124.314 0.07 1 225 327 330 ASN H H 8.082 0.016 1 226 327 330 ASN N N 108.356 0.07 1 227 328 331 VAL H H 7.553 0.016 1 228 328 331 VAL N N 119.653 0.07 1 229 329 332 MET H H 8.644 0.016 1 230 329 332 MET N N 123.912 0.07 1 231 330 333 ASN H H 8.696 0.016 1 232 330 333 ASN N N 123.879 0.07 1 233 331 334 ILE H H 8.544 0.016 1 234 331 334 ILE N N 125.061 0.07 1 235 332 335 ARG H H 8.407 0.016 1 236 332 335 ARG N N 127.146 0.07 1 237 333 336 GLN H H 9.653 0.016 1 238 333 336 GLN N N 130.212 0.07 1 239 334 337 PHE H H 8.778 0.016 1 240 334 337 PHE N N 116.027 0.07 1 241 335 338 ASN H H 8.512 0.016 1 242 335 338 ASN N N 117.981 0.07 1 243 336 339 CYS H H 8.255 0.016 1 244 336 339 CYS N N 115.633 0.07 1 245 346 349 PHE H H 8.04 0.016 1 246 346 349 PHE N N 121.166 0.07 1 247 347 350 ASP H H 7.85 0.016 1 248 347 350 ASP N N 126.796 0.07 1 stop_ save_