data_5287 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical shift assigments for [2H,15N]CaM:CaMKI(320) complex ; _BMRB_accession_number 5287 _BMRB_flat_file_name bmr5287.str _Entry_type original _Submission_date 2002-02-12 _Accession_date 2002-02-13 _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 Kranz James K. . 2 Lee Eun K. . 3 Nairn Angus C. . 4 Wand A. Joshua . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5227 'smMLCK:CaM complex (Calmodulin with different kinase recognition domain).' 5286 'CaM:CaMKIp(299-320) complex' stop_ _Original_release_date 2002-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Direct Test of the Reductionist Approach to Structural Studies of Calmodulin Activity: Relevance of Peptide Models of Target Proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21988207 _PubMed_ID 11904288 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kranz James K. . 2 Lee Eun K. . 3 Nairn Angus C. . 4 Wand A. Joshua . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 277 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16351 _Page_last 16354 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_CaM_CaMKI _Saveframe_category molecular_system _Mol_system_name 'CaM:CaMKI(320) complex' _Abbreviation_common CaM _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label calmodulin $CaM 'CaM-dependent kinase I (1-320)' $CaMKI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calmodulin _Abbreviation_common CaM _Molecular_mass 16706 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 TYR 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 GLN 144 MET 145 MET 146 THR 147 ALA 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1A06 "Calmodulin-Dependent Protein Kinase From Rat" 94.12 332 100.00 100.00 0.00e+00 PDB 4FG7 "Crystal Structure Of Human Calcium/calmodulin-dependent Protein Kinase I 1-293 In Complex With Atp" 86.18 293 99.32 99.66 0.00e+00 PDB 4FG8 "Crystal Structure Of Human Calcium/calmodulin-dependent Protein Kinase I 1-315 In Complex With Atp" 92.65 315 99.37 99.68 0.00e+00 PDB 4FG9 "Crystal Structure Of Human Calcium/calmodulin-dependent Protein Kinase I 1-320 In Complex With Atp" 94.12 320 99.38 99.69 0.00e+00 PDB 4FGB "Crystal Structure Of Human Calcium/calmodulin-dependent Protein Kinase I Apo Form" 94.12 320 99.38 99.69 0.00e+00 DBJ BAC40950 "unnamed protein product [Mus musculus]" 87.94 299 100.00 100.00 0.00e+00 DBJ BAE22345 "unnamed protein product [Mus musculus]" 94.12 374 100.00 100.00 0.00e+00 DBJ BAG37428 "unnamed protein product [Homo sapiens]" 94.12 370 99.38 99.69 0.00e+00 DBJ BAG70091 "calcium/calmodulin-dependent protein kinase I [Homo sapiens]" 94.12 370 99.06 99.38 0.00e+00 DBJ BAG70221 "calcium/calmodulin-dependent protein kinase I [Homo sapiens]" 94.12 370 99.06 99.38 0.00e+00 GB AAA19670 "protein kinase I [Rattus norvegicus]" 94.12 332 99.06 99.06 0.00e+00 GB AAA66944 "CaM-like protein kinase [Rattus norvegicus]" 94.12 374 100.00 100.00 0.00e+00 GB AAA99458 "cam kinase I [Homo sapiens]" 94.12 370 99.38 99.69 0.00e+00 GB AAH14825 "Calcium/calmodulin-dependent protein kinase I [Mus musculus]" 94.12 374 100.00 100.00 0.00e+00 GB AAH71177 "Calcium/calmodulin-dependent protein kinase I [Rattus norvegicus]" 94.12 374 100.00 100.00 0.00e+00 PRF 2024225A "Ca/calmodulin protein kinase I" 94.12 374 100.00 100.00 0.00e+00 REF NP_001070336 "calcium/calmodulin-dependent protein kinase type 1 [Bos taurus]" 94.12 370 98.75 99.06 0.00e+00 REF NP_001177124 "calcium/calmodulin-dependent protein kinase type 1 [Sus scrofa]" 94.12 370 99.38 99.69 0.00e+00 REF NP_001244800 "calcium/calmodulin-dependent protein kinase type 1 [Macaca mulatta]" 94.12 370 100.00 100.00 0.00e+00 REF NP_003647 "calcium/calmodulin-dependent protein kinase type 1 [Homo sapiens]" 94.12 370 99.38 99.69 0.00e+00 REF NP_598687 "calcium/calmodulin-dependent protein kinase type 1 [Mus musculus]" 94.12 374 100.00 100.00 0.00e+00 SP Q14012 "RecName: Full=Calcium/calmodulin-dependent protein kinase type 1; AltName: Full=CaM kinase I; Short=CaM-KI; AltName: Full=CaM k" 94.12 370 99.38 99.69 0.00e+00 SP Q63450 "RecName: Full=Calcium/calmodulin-dependent protein kinase type 1; AltName: Full=CaM kinase I; Short=CaM-KI; AltName: Full=CaM k" 94.12 374 100.00 100.00 0.00e+00 SP Q91YS8 "RecName: Full=Calcium/calmodulin-dependent protein kinase type 1; AltName: Full=CaM kinase I; Short=CaM-KI; AltName: Full=CaM k" 94.12 374 100.00 100.00 0.00e+00 TPG DAA17160 "TPA: calcium/calmodulin-dependent protein kinase type 1 [Bos taurus]" 94.12 370 98.75 99.06 0.00e+00 stop_ save_ save_CaMKI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ca2+/CaM-dependent (rat) protein kinase I' _Abbreviation_common CaMKI _Molecular_mass 36000 _Mol_thiol_state 'not reported' _Details ; According to the crystal structure of the kinase in the absence of CaM (J. Goldberg et al. (1996) Cell v.84:875-887), the residues Cys201 and Cys267 are disulfide bound, while the others are free (C50, C179, & C213). However, this has not been confirmed independently for this complex. ; _Residue_count 340 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MPGAVEGPRWKQAEDIRDIY DFRDVLGTGAFSEVILAEDK RTQKLVAIKCIAKKALEGKE GSMENEIAVLHKIKHPNIVA LDDIYESGGHLYLIMQLVSG GELFDRIVEKGFYTERDASR LIFQVLDAVKYLHDLGIVHR DLKPENLLYYSLDEDSKIMI SDFGLSKMEDPGSVLSTACG TPGYVAPEVLAQKPYSKAVD CWSIGVIAYILLCGYPPFYD ENDAKLFEQILKAEYEFDSP YWDDISDSAKDFIRHLMEKD PEKRFTCEQALQHPWIAGDT ALDKNIHQSVSEQIKKNFAK SKWKQAFNATAVVRHMRKLQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 PRO 23 3 GLY 24 4 ALA 25 5 VAL 26 6 GLU 27 7 GLY 28 8 PRO 29 9 ARG 30 10 TRP 31 11 LYS 32 12 GLN 33 13 ALA 34 14 GLU 35 15 ASP 36 16 ILE 37 17 ARG 38 18 ASP 39 19 ILE 40 20 TYR 41 21 ASP 42 22 PHE 43 23 ARG 44 24 ASP 45 25 VAL 46 26 LEU 47 27 GLY 48 28 THR 49 29 GLY 50 30 ALA 51 31 PHE 52 32 SER 53 33 GLU 54 34 VAL 55 35 ILE 56 36 LEU 57 37 ALA 58 38 GLU 59 39 ASP 60 40 LYS 61 41 ARG 62 42 THR 63 43 GLN 64 44 LYS 65 45 LEU 66 46 VAL 67 47 ALA 68 48 ILE 69 49 LYS 70 50 CYS 71 51 ILE 72 52 ALA 73 53 LYS 74 54 LYS 75 55 ALA 76 56 LEU 77 57 GLU 78 58 GLY 79 59 LYS 80 60 GLU 81 61 GLY 82 62 SER 83 63 MET 84 64 GLU 85 65 ASN 86 66 GLU 87 67 ILE 88 68 ALA 89 69 VAL 90 70 LEU 91 71 HIS 92 72 LYS 93 73 ILE 94 74 LYS 95 75 HIS 96 76 PRO 97 77 ASN 98 78 ILE 99 79 VAL 100 80 ALA 101 81 LEU 102 82 ASP 103 83 ASP 104 84 ILE 105 85 TYR 106 86 GLU 107 87 SER 108 88 GLY 109 89 GLY 110 90 HIS 111 91 LEU 112 92 TYR 113 93 LEU 114 94 ILE 115 95 MET 116 96 GLN 117 97 LEU 118 98 VAL 119 99 SER 120 100 GLY 121 101 GLY 122 102 GLU 123 103 LEU 124 104 PHE 125 105 ASP 126 106 ARG 127 107 ILE 128 108 VAL 129 109 GLU 130 110 LYS 131 111 GLY 132 112 PHE 133 113 TYR 134 114 THR 135 115 GLU 136 116 ARG 137 117 ASP 138 118 ALA 139 119 SER 140 120 ARG 141 121 LEU 142 122 ILE 143 123 PHE 144 124 GLN 145 125 VAL 146 126 LEU 147 127 ASP 148 128 ALA 149 129 VAL 150 130 LYS 151 131 TYR 152 132 LEU 153 133 HIS 154 134 ASP 155 135 LEU 156 136 GLY 157 137 ILE 158 138 VAL 159 139 HIS 160 140 ARG 161 141 ASP 162 142 LEU 163 143 LYS 164 144 PRO 165 145 GLU 166 146 ASN 167 147 LEU 168 148 LEU 169 149 TYR 170 150 TYR 171 151 SER 172 152 LEU 173 153 ASP 174 154 GLU 175 155 ASP 176 156 SER 177 157 LYS 178 158 ILE 179 159 MET 180 160 ILE 181 161 SER 182 162 ASP 183 163 PHE 184 164 GLY 185 165 LEU 186 166 SER 187 167 LYS 188 168 MET 189 169 GLU 190 170 ASP 191 171 PRO 192 172 GLY 193 173 SER 194 174 VAL 195 175 LEU 196 176 SER 197 177 THR 198 178 ALA 199 179 CYS 200 180 GLY 201 181 THR 202 182 PRO 203 183 GLY 204 184 TYR 205 185 VAL 206 186 ALA 207 187 PRO 208 188 GLU 209 189 VAL 210 190 LEU 211 191 ALA 212 192 GLN 213 193 LYS 214 194 PRO 215 195 TYR 216 196 SER 217 197 LYS 218 198 ALA 219 199 VAL 220 200 ASP 221 201 CYS 222 202 TRP 223 203 SER 224 204 ILE 225 205 GLY 226 206 VAL 227 207 ILE 228 208 ALA 229 209 TYR 230 210 ILE 231 211 LEU 232 212 LEU 233 213 CYS 234 214 GLY 235 215 TYR 236 216 PRO 237 217 PRO 238 218 PHE 239 219 TYR 240 220 ASP 241 221 GLU 242 222 ASN 243 223 ASP 244 224 ALA 245 225 LYS 246 226 LEU 247 227 PHE 248 228 GLU 249 229 GLN 250 230 ILE 251 231 LEU 252 232 LYS 253 233 ALA 254 234 GLU 255 235 TYR 256 236 GLU 257 237 PHE 258 238 ASP 259 239 SER 260 240 PRO 261 241 TYR 262 242 TRP 263 243 ASP 264 244 ASP 265 245 ILE 266 246 SER 267 247 ASP 268 248 SER 269 249 ALA 270 250 LYS 271 251 ASP 272 252 PHE 273 253 ILE 274 254 ARG 275 255 HIS 276 256 LEU 277 257 MET 278 258 GLU 279 259 LYS 280 260 ASP 281 261 PRO 282 262 GLU 283 263 LYS 284 264 ARG 285 265 PHE 286 266 THR 287 267 CYS 288 268 GLU 289 269 GLN 290 270 ALA 291 271 LEU 292 272 GLN 293 273 HIS 294 274 PRO 295 275 TRP 296 276 ILE 297 277 ALA 298 278 GLY 299 279 ASP 300 280 THR 301 281 ALA 302 282 LEU 303 283 ASP 304 284 LYS 305 285 ASN 306 286 ILE 307 287 HIS 308 288 GLN 309 289 SER 310 290 VAL 311 291 SER 312 292 GLU 313 293 GLN 314 294 ILE 315 295 LYS 316 296 LYS 317 297 ASN 318 298 PHE 319 299 ALA 320 300 LYS 321 301 SER 322 302 LYS 323 303 TRP 324 304 LYS 325 305 GLN 326 306 ALA 327 307 PHE 328 308 ASN 329 309 ALA 330 310 THR 331 311 ALA 332 312 VAL 333 313 VAL 334 314 ARG 335 315 HIS 336 316 MET 337 317 ARG 338 318 LYS 339 319 LEU 340 320 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q63450 'Calcium/calmodulin-dependent protein kinase type 1 (CaM kinase I) (CaM-KI) (CaM kinase I alpha) (CaMKI-alpha)' 94.12 374 100.00 100.00 0.00e+00 SWISS-PROT Q91YS8 'Calcium/calmodulin-dependent protein kinase type 1 (CaM kinase I) (CaM-KI) (CaM kinase I alpha) (CaMKI-alpha)' 94.12 374 100.00 100.00 0.00e+00 REF XP_001095449 'PREDICTED: calcium/calmodulin-dependent protein kinase I [Macaca mulatta]' 94.12 370 100.00 100.00 0.00e+00 SWISS-PROT Q14012 'Calcium/calmodulin-dependent protein kinase type 1 (CaM kinase I) (CaM-KI) (CaM kinase I alpha) (CaMKI-alpha)' 94.12 370 99.38 99.69 0.00e+00 REF NP_598687 'calcium/calmodulin-dependent protein kinase I [Mus musculus]' 94.12 374 100.00 100.00 0.00e+00 REF NP_604463 'calcium/calmodulin-dependent protein kinase I [Rattus norvegicus]' 94.12 374 100.00 100.00 0.00e+00 REF NP_001070336 'calcium/calmodulin-dependent protein kinase I [Bos taurus]' 94.12 370 98.75 99.06 0.00e+00 REF NP_003647 'calcium/calmodulin-dependent protein kinase I [Homo sapiens]' 94.12 370 99.38 99.69 0.00e+00 GenBank AAH71177 'Calcium/calmodulin-dependent protein kinase I [Rattus norvegicus]' 94.12 374 100.00 100.00 0.00e+00 PRF 2024225A 'Ca/calmodulin protein kinase I' 94.12 374 100.00 100.00 0.00e+00 GenBank AAA99458 'cam kinase I' 94.12 370 99.38 99.69 0.00e+00 GenBank AAH14825 'Calcium/calmodulin-dependent protein kinase I [Mus musculus]' 94.12 374 100.00 100.00 0.00e+00 GenBank AAA19670 'protein kinase I' 94.12 332 99.06 99.06 0.00e+00 GenBank AAA66944 'CaM-like protein kinase' 94.12 374 100.00 100.00 0.00e+00 DBJ BAE22345 'unnamed protein product [Mus musculus]' 94.12 374 100.00 100.00 0.00e+00 DBJ BAG37428 'unnamed protein product [Homo sapiens]' 94.12 370 99.38 99.69 0.00e+00 PDB 1A06 'Calmodulin-Dependent Protein Kinase From Rat' 94.12 332 100.00 100.00 0.00e+00 DBJ BAC40950 'unnamed protein product [Mus musculus]' 87.94 299 100.00 100.00 7.27e-175 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CaM Chicken 9031 Eukaryota Metazoa Gallus gallus $CaMKI rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $CaM 'recombinant technology' . . . . . $CaMKI 'recombinant technology' . . . . . 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 $CaM 1.0 mM '[U-99% 2H; U-99% 15N]' $CaMKI 1.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_felix _Saveframe_category software _Name felix _Version 97.0 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N-TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-TROSY-HSQC _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-TROSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 303 0.5 K 'ionic strength' 0.16 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name calmodulin _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 . 3 GLN H H 8.382 0.036 1 2 . 3 GLN N N 119.708 0.202 1 3 . 4 LEU H H 8.332 0.038 1 4 . 4 LEU N N 122.659 0.240 1 5 . 5 THR H H 8.785 0.046 1 6 . 5 THR N N 112.906 0.187 1 7 . 6 GLU H H 9.068 0.039 1 8 . 6 GLU N N 120.383 0.207 1 9 . 7 GLU H H 8.736 0.034 1 10 . 7 GLU N N 119.334 0.221 1 11 . 8 GLN H H 7.795 0.038 1 12 . 8 GLN N N 121.400 0.207 1 13 . 9 ILE H H 8.360 0.042 1 14 . 9 ILE N N 119.281 0.292 1 15 . 10 ALA H H 7.971 0.050 1 16 . 10 ALA N N 120.697 0.234 1 17 . 11 GLU H H 7.869 0.044 1 18 . 11 GLU N N 120.273 0.233 1 19 . 12 PHE H H 9.095 0.046 1 20 . 12 PHE N N 121.954 0.187 1 21 . 13 LYS H H 9.325 0.044 1 22 . 13 LYS N N 125.030 0.209 1 23 . 14 GLU H H 7.855 0.045 1 24 . 14 GLU N N 119.313 0.261 1 25 . 15 ALA H H 8.099 0.041 1 26 . 15 ALA N N 122.676 0.242 1 27 . 16 PHE H H 8.822 0.048 1 28 . 16 PHE N N 119.494 0.259 1 29 . 17 SER H H 8.212 0.038 1 30 . 17 SER N N 113.129 0.195 1 31 . 18 LEU H H 7.304 0.036 1 32 . 18 LEU N N 119.637 0.232 1 33 . 19 PHE H H 7.187 0.057 1 34 . 19 PHE N N 114.061 0.216 1 35 . 20 ASP H H 7.791 0.054 1 36 . 20 ASP N N 117.369 0.249 1 37 . 21 LYS H H 7.681 0.046 1 38 . 21 LYS N N 123.900 0.211 1 39 . 22 ASP H H 8.087 0.039 1 40 . 22 ASP N N 114.039 0.202 1 41 . 23 GLY H H 7.743 0.044 1 42 . 23 GLY N N 109.473 0.218 1 43 . 24 ASP H H 8.532 0.047 1 44 . 24 ASP N N 121.089 0.236 1 45 . 25 GLY H H 10.624 0.044 1 46 . 25 GLY N N 112.903 0.234 1 47 . 26 THR H H 8.247 0.041 1 48 . 26 THR N N 112.208 0.190 1 49 . 27 ILE H H 9.938 0.035 1 50 . 27 ILE N N 126.539 0.170 1 51 . 28 THR H H 8.592 0.060 1 52 . 28 THR N N 116.711 0.225 1 53 . 29 THR H H 9.318 0.038 1 54 . 29 THR N N 112.319 0.189 1 55 . 30 LYS H H 7.634 0.044 1 56 . 30 LYS N N 121.217 0.200 1 57 . 31 GLU H H 7.823 0.042 1 58 . 31 GLU N N 122.134 0.217 1 59 . 32 LEU H H 8.797 0.046 1 60 . 32 LEU N N 120.382 0.232 1 61 . 33 GLY H H 8.905 0.039 1 62 . 33 GLY N N 105.751 0.195 1 63 . 34 THR H H 8.101 0.045 1 64 . 34 THR N N 118.181 0.256 1 65 . 35 VAL H H 7.509 0.061 1 66 . 35 VAL N N 121.947 0.248 1 67 . 36 MET H H 8.475 0.046 1 68 . 36 MET N N 117.388 0.300 1 69 . 37 ARG H H 8.649 0.035 1 70 . 37 ARG N N 118.660 0.232 1 71 . 38 SER H H 8.124 0.056 1 72 . 38 SER N N 119.349 0.285 1 73 . 39 LEU H H 7.380 0.034 1 74 . 39 LEU N N 119.179 0.200 1 75 . 40 GLY H H 7.818 0.044 1 76 . 40 GLY N N 106.783 0.270 1 77 . 41 GLN H H 8.082 0.044 1 78 . 41 GLN N N 118.570 0.276 1 79 . 42 ASN H H 8.625 0.043 1 80 . 42 ASN N N 116.565 0.287 1 81 . 44 THR H H 8.858 0.042 1 82 . 44 THR N N 112.869 0.200 1 83 . 45 GLU H H 8.856 0.037 1 84 . 45 GLU N N 120.681 0.213 1 85 . 46 ALA H H 8.323 0.054 1 86 . 46 ALA N N 120.819 0.297 1 87 . 47 GLU H H 7.752 0.045 1 88 . 47 GLU N N 118.685 0.254 1 89 . 48 LEU H H 8.283 0.037 1 90 . 48 LEU N N 119.762 0.285 1 91 . 49 GLN H H 8.166 0.047 1 92 . 49 GLN N N 117.851 0.198 1 93 . 50 ASP H H 8.101 0.036 1 94 . 50 ASP N N 120.383 0.233 1 95 . 51 MET H H 8.216 0.029 1 96 . 51 MET N N 119.044 0.200 1 97 . 52 ILE H H 7.896 0.046 1 98 . 52 ILE N N 117.489 0.267 1 99 . 53 ASN H H 8.554 0.048 1 100 . 53 ASN N N 117.902 0.220 1 101 . 54 GLU H H 7.440 0.042 1 102 . 54 GLU N N 115.924 0.203 1 103 . 55 VAL H H 7.257 0.054 1 104 . 55 VAL N N 112.409 0.207 1 105 . 56 ASP H H 7.813 0.035 1 106 . 56 ASP N N 121.374 0.220 1 107 . 57 ALA H H 8.163 0.046 1 108 . 57 ALA N N 131.010 0.237 1 109 . 58 ASP H H 8.319 0.029 1 110 . 58 ASP N N 114.226 0.255 1 111 . 59 GLY H H 7.658 0.035 1 112 . 59 GLY N N 108.797 0.237 1 113 . 60 ASN H H 8.253 0.038 1 114 . 60 ASN N N 118.987 0.236 1 115 . 61 GLY H H 10.576 0.038 1 116 . 61 GLY N N 113.218 0.197 1 117 . 62 THR H H 7.707 0.035 1 118 . 62 THR N N 108.662 0.296 1 119 . 63 ILE H H 8.799 0.035 1 120 . 63 ILE N N 123.109 0.217 1 121 . 64 ASP H H 9.191 0.041 1 122 . 64 ASP N N 128.789 0.207 1 123 . 65 PHE H H 9.090 0.036 1 124 . 65 PHE N N 118.875 0.201 1 125 . 67 GLU H H 8.410 0.043 1 126 . 67 GLU N N 117.931 0.244 1 127 . 68 PHE H H 8.869 0.044 1 128 . 68 PHE N N 124.427 0.219 1 129 . 69 LEU H H 8.981 0.036 1 130 . 69 LEU N N 119.743 0.192 1 131 . 70 THR H H 8.005 0.052 1 132 . 70 THR N N 116.703 0.294 1 133 . 71 MET H H 7.597 0.043 1 134 . 71 MET N N 121.929 0.212 1 135 . 72 MET H H 8.097 0.053 1 136 . 72 MET N N 118.954 0.299 1 137 . 73 ALA H H 8.493 0.054 1 138 . 73 ALA N N 122.350 0.309 1 139 . 74 ARG H H 7.860 0.059 1 140 . 74 ARG N N 118.453 0.278 1 141 . 75 LYS H H 8.283 0.017 1 142 . 75 LYS N N 120.684 0.256 1 143 . 76 MET H H 7.785 0.041 1 144 . 76 MET N N 116.840 0.242 1 145 . 77 LYS H H 7.464 0.035 1 146 . 77 LYS N N 117.485 0.226 1 147 . 78 ASP H H 7.855 0.043 1 148 . 78 ASP N N 118.062 0.259 1 149 . 79 THR H H 7.921 0.038 1 150 . 79 THR N N 114.934 0.220 1 151 . 80 ASP H H 8.672 0.040 1 152 . 80 ASP N N 125.592 0.221 1 153 . 81 SER H H 8.663 0.040 1 154 . 81 SER N N 121.128 0.234 1 155 . 82 GLU H H 8.471 0.044 1 156 . 82 GLU N N 121.898 0.213 1 157 . 83 GLU H H 8.067 0.041 1 158 . 83 GLU N N 119.710 0.245 1 159 . 84 GLU H H 7.990 0.049 1 160 . 84 GLU N N 118.197 0.272 1 161 . 85 ILE H H 8.380 0.038 1 162 . 85 ILE N N 120.685 0.387 1 163 . 86 ARG H H 8.449 0.044 1 164 . 86 ARG N N 121.842 0.217 1 165 . 87 GLU H H 8.448 0.045 1 166 . 87 GLU N N 117.462 0.256 1 167 . 88 ALA H H 8.364 0.036 1 168 . 88 ALA N N 122.275 0.203 1 169 . 89 PHE H H 8.676 0.026 1 170 . 89 PHE N N 118.599 0.229 1 171 . 90 ARG H H 7.643 0.044 1 172 . 90 ARG N N 115.076 0.198 1 173 . 91 VAL H H 7.519 0.042 1 174 . 91 VAL N N 118.149 0.213 1 175 . 92 PHE H H 7.321 0.044 1 176 . 92 PHE N N 115.755 0.248 1 177 . 93 ASP H H 8.066 0.054 1 178 . 93 ASP N N 116.613 0.226 1 179 . 94 LYS H H 7.608 0.045 1 180 . 94 LYS N N 125.599 0.244 1 181 . 95 ASP H H 8.346 0.024 1 182 . 95 ASP N N 114.187 0.237 1 183 . 96 GLY H H 7.885 0.050 1 184 . 96 GLY N N 109.451 0.202 1 185 . 97 ASN H H 8.461 0.040 1 186 . 97 ASN N N 119.946 0.322 1 187 . 98 GLY H H 10.711 0.044 1 188 . 98 GLY N N 112.861 0.200 1 189 . 99 TYR H H 7.752 0.049 1 190 . 99 TYR N N 116.295 0.215 1 191 . 100 ILE H H 10.299 0.046 1 192 . 100 ILE N N 127.374 0.195 1 193 . 101 SER H H 9.077 0.038 1 194 . 101 SER N N 123.910 0.186 1 195 . 102 ALA H H 9.414 0.038 1 196 . 102 ALA N N 123.052 0.208 1 197 . 103 ALA H H 8.323 0.045 1 198 . 103 ALA N N 118.501 0.263 1 199 . 104 GLU H H 8.029 0.051 1 200 . 104 GLU N N 120.560 0.279 1 201 . 105 LEU H H 8.601 0.039 1 202 . 105 LEU N N 121.516 0.217 1 203 . 106 ARG H H 8.855 0.041 1 204 . 106 ARG N N 118.439 0.193 1 205 . 107 HIS H H 8.154 0.025 1 206 . 107 HIS N N 120.416 0.207 1 207 . 108 VAL H H 8.025 0.051 1 208 . 108 VAL N N 119.418 0.224 1 209 . 109 MET H H 8.295 0.039 1 210 . 109 MET N N 115.435 0.254 1 211 . 110 THR H H 8.497 0.040 1 212 . 110 THR N N 115.870 0.197 1 213 . 111 ASN H H 8.172 0.038 1 214 . 111 ASN N N 123.715 0.238 1 215 . 112 LEU H H 7.886 0.047 1 216 . 112 LEU N N 118.268 0.396 1 217 . 113 GLY H H 7.808 0.041 1 218 . 113 GLY N N 106.253 0.234 1 219 . 114 GLU H H 8.000 0.036 1 220 . 114 GLU N N 120.957 0.282 1 221 . 115 LYS H H 8.558 0.039 1 222 . 115 LYS N N 124.843 0.198 1 223 . 116 LEU H H 8.098 0.037 1 224 . 116 LEU N N 124.867 0.203 1 225 . 117 THR H H 9.413 0.037 1 226 . 117 THR N N 114.997 0.178 1 227 . 118 ASP H H 8.960 0.039 1 228 . 118 ASP N N 120.966 0.193 1 229 . 119 GLU H H 8.625 0.041 1 230 . 119 GLU N N 119.308 0.202 1 231 . 120 GLU H H 7.759 0.043 1 232 . 120 GLU N N 121.037 0.199 1 233 . 121 VAL H H 8.092 0.031 1 234 . 121 VAL N N 121.962 0.257 1 235 . 122 ASP H H 8.185 0.024 1 236 . 122 ASP N N 120.383 0.222 1 237 . 123 GLU H H 8.336 0.031 1 238 . 123 GLU N N 119.710 0.282 1 239 . 124 MET H H 7.984 0.047 1 240 . 124 MET N N 119.060 0.298 1 241 . 125 ILE H H 8.313 0.059 1 242 . 125 ILE N N 120.462 0.154 1 243 . 126 ARG H H 8.804 0.047 1 244 . 126 ARG N N 118.528 0.222 1 245 . 127 GLU H H 8.018 0.049 1 246 . 127 GLU N N 116.354 0.270 1 247 . 128 ALA H H 7.146 0.047 1 248 . 128 ALA N N 116.690 0.227 1 249 . 129 ASP H H 8.124 0.053 1 250 . 129 ASP N N 118.171 0.276 1 251 . 130 ILE H H 8.284 0.057 1 252 . 130 ILE N N 127.879 0.176 1 253 . 131 ASP H H 8.450 0.050 1 254 . 131 ASP N N 116.766 0.275 1 255 . 132 GLY H H 7.714 0.034 1 256 . 132 GLY N N 108.763 0.281 1 257 . 133 ASP H H 8.445 0.059 1 258 . 133 ASP N N 121.066 0.292 1 259 . 134 GLY H H 10.313 0.040 1 260 . 134 GLY N N 112.720 0.224 1 261 . 135 GLN H H 8.057 0.041 1 262 . 135 GLN N N 115.223 0.252 1 263 . 136 VAL H H 9.231 0.039 1 264 . 136 VAL N N 125.546 0.238 1 265 . 137 ASN H H 9.685 0.040 1 266 . 137 ASN N N 129.190 0.177 1 267 . 138 TYR H H 8.360 0.043 1 268 . 138 TYR N N 118.698 0.275 1 269 . 139 GLU H H 8.109 0.045 1 270 . 139 GLU N N 118.530 0.243 1 271 . 140 GLU H H 8.776 0.049 1 272 . 140 GLU N N 120.053 0.238 1 273 . 141 PHE H H 8.560 0.053 1 274 . 141 PHE N N 124.261 0.218 1 275 . 142 VAL H H 8.724 0.032 1 276 . 142 VAL N N 119.226 0.251 1 277 . 143 GLN H H 7.871 0.042 1 278 . 143 GLN N N 119.353 0.251 1 279 . 144 MET H H 7.472 0.033 1 280 . 144 MET N N 117.413 0.233 1 281 . 145 MET H H 7.585 0.041 1 282 . 145 MET N N 113.259 0.200 1 283 . 146 THR H H 7.568 0.037 1 284 . 146 THR N N 108.741 0.223 1 285 . 147 ALA H H 7.677 0.038 1 286 . 147 ALA N N 126.956 0.211 1 287 . 148 LYS H H 8.072 0.034 1 288 . 148 LYS N N 127.223 0.174 1 stop_ save_