data_1757 #Corrected using PDB structure: 1ZXAB # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 N/A N/A N/A N/A 0.05 # #bmr1757.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr1757.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A N/A +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.412 N/A N/A N/A N/A 0.302 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.109 N/A N/A N/A N/A 0.146 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H NMR and Circular Dichroism Studies of the N-Terminal Domain of Cyclic GMP Dependent Protein Kinase: A Leucine/Isoleucine Zipper ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Atkinson R. Andrew . 2 Saudek Vladimir . . 3 Huggins John P. . 4 Pelton John T. . stop_ _BMRB_accession_number 1757 _BMRB_flat_file_name bmr1757.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 247 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Atkinson, R. Andrew, Saudek, Vladimir, Huggins, John P., Pelton, John T., "1H NMR and Circular Dichroism Studies of the N-Terminal Domain of Cyclic GMP Dependent Protein Kinase: A Leucine/Isoleucine Zipper," Biochemistry 30 (39), 9387-9395 (1991). ; _Citation_title ; 1H NMR and Circular Dichroism Studies of the N-Terminal Domain of Cyclic GMP Dependent Protein Kinase: A Leucine/Isoleucine Zipper ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Atkinson R. Andrew . 2 Saudek Vladimir . . 3 Huggins John P. . 4 Pelton John T. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 39 _Page_first 9387 _Page_last 9395 _Year 1991 save_ ################################## # Molecular system description # ################################## save_system_cGMP-dependent_protein_kinase _Saveframe_category molecular_system _Mol_system_name 'cGMP-dependent protein kinase' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'cGMP-dependent protein kinase' $cGMP-dependent_protein_kinase stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_cGMP-dependent_protein_kinase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cGMP-dependent protein kinase' _Name_variant 'residues 1-39' _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; SELEEDFAKILMLKEERIKE LEKRLSEKEEEIQELKRKL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 GLU 5 GLU 6 ASP 7 PHE 8 ALA 9 LYS 10 ILE 11 LEU 12 MET 13 LEU 14 LYS 15 GLU 16 GLU 17 ARG 18 ILE 19 LYS 20 GLU 21 LEU 22 GLU 23 LYS 24 ARG 25 LEU 26 SER 27 GLU 28 LYS 29 GLU 30 GLU 31 GLU 32 ILE 33 GLN 34 GLU 35 LEU 36 LYS 37 ARG 38 LYS 39 LEU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-18 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 DBJ BAC34693.1 "unnamed protein product [Musmusculus]" 37.14 105 100 100 3e-13 DBJ BAA08297.1 "cGMP-dependent protein kinase type Ialpha [Homo sapiens]" 5.81 671 100 100 3e-13 DBJ BAC39087.1 "unnamed protein product [Musmusculus]" 5.81 671 100 100 3e-13 EMBL CAA34214.1 "unnamed protein product [Bos taurus]" 5.81 671 100 100 3e-13 EMBL CAB07436.1 "cGMP-dependent protein kinase type Ialpha [Homo sapiens]" 5.81 671 100 100 3e-13 GenBank AAC31192.1 "cGMP-dependent protein kinase type 1alpha [Oryctolagus cuniculus]" 5.81 671 100 100 3e-13 PIR OKBOG "protein kinase (EC 2.7.1.37),cGMP-dependent, type I-alpha - bovine" 5.81 671 100 100 3e-13 PRF 1511094A "cGMP dependent protein kinase I alpha" 5.81 671 100 100 3e-13 REF XP_345023.1 "similar to cGMP-dependent proteinkinase 1, alpha isozyme (CGK 1 alpha) (cGKI-alpha)[Rattus norvegicus]" 43.82 89 100 100 3e-13 REF XP_355171.1 "similar to cGMP-dependent proteinkinase 1, alpha isozyme (CGK 1 alpha) (cGKI-alpha) [Musmusculus]" 23.49 166 100 100 3e-13 REF NP_776861.1 "protein kinase, cGMP-dependent, typeI [Bos taurus]" 5.81 671 100 100 3e-13 SWISS-PROT O77676 "KGPA_RABIT cGMP-dependent protein kinase 1,alpha isozyme (CGK 1 alpha) (cGKI-alpha)" 5.81 671 100 100 3e-13 SWISS-PROT P00516 "KGPA_BOVIN cGMP-dependent protein kinase 1,alpha isozyme (CGK 1 alpha) (CGKI-alpha)" 5.81 671 100 100 3e-13 SWISS-PROT Q13976 "KGPA_HUMAN cGMP-dependent protein kinase 1,alpha isozyme (CGK 1 alpha) (cGKI-alpha)" 5.81 671 100 100 3e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $cGMP-dependent_protein_kinase 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . na temperature 323 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value TSP H ppm 0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'cGMP-dependent protein kinase' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 GLU HA H 4.29 . 1 2 2 GLU HB2 H 2.03 . 2 3 2 GLU HB3 H 1.95 . 2 4 2 GLU HG2 H 2.32 . 1 5 2 GLU HG3 H 2.32 . 1 6 3 LEU H H 8.12 . 1 7 3 LEU HA H 4.09 . 1 8 3 LEU HB2 H 1.56 . 2 9 3 LEU HB3 H 1.48 . 2 10 3 LEU HG H 1.48 . 1 11 3 LEU HD1 H 0.82 . 2 12 3 LEU HD2 H 0.80 . 2 13 4 GLU H H 8.05 . 1 14 4 GLU HA H 3.95 . 1 15 4 GLU HB2 H 2.01 . 1 16 4 GLU HB3 H 2.01 . 1 17 4 GLU HG2 H 2.32 . 1 18 4 GLU HG3 H 2.32 . 1 19 5 GLU H H 7.87 . 1 20 5 GLU HA H 4.10 . 1 21 5 GLU HB2 H 1.95 . 1 22 5 GLU HB3 H 1.95 . 1 23 5 GLU HG2 H 2.30 . 1 24 5 GLU HG3 H 2.30 . 1 25 6 ASP H H 8.08 . 1 26 6 ASP HA H 4.47 . 1 27 6 ASP HB2 H 2.75 . 2 28 6 ASP HB3 H 2.66 . 2 29 7 PHE H H 7.90 . 1 30 7 PHE HA H 4.07 . 1 31 7 PHE HB2 H 2.78 . 2 32 7 PHE HB3 H 2.61 . 2 33 7 PHE HD1 H 6.77 . 1 34 7 PHE HD2 H 6.77 . 1 35 7 PHE HE1 H 7.11 . 1 36 7 PHE HE2 H 7.11 . 1 37 8 ALA H H 8.07 . 1 38 8 ALA HA H 3.83 . 1 39 8 ALA HB H 1.42 . 1 40 9 LYS H H 7.61 . 1 41 9 LYS HA H 3.98 . 1 42 9 LYS HB2 H 1.94 . 2 43 9 LYS HB3 H 1.87 . 2 44 9 LYS HG2 H 1.45 . 1 45 9 LYS HG3 H 1.45 . 1 46 9 LYS HD2 H 1.63 . 1 47 9 LYS HD3 H 1.63 . 1 48 9 LYS HE2 H 2.93 . 1 49 9 LYS HE3 H 2.93 . 1 50 10 ILE H H 7.69 . 1 51 10 ILE HA H 3.70 . 1 52 10 ILE HB H 1.92 . 1 53 10 ILE HD1 H 0.75 . 1 54 11 LEU H H 8.25 . 1 55 11 LEU HA H 3.79 . 1 56 11 LEU HB2 H 1.54 . 2 57 11 LEU HB3 H 1.49 . 2 58 11 LEU HG H 1.70 . 1 59 11 LEU HD1 H 0.85 . 2 60 11 LEU HD2 H 0.78 . 2 61 12 MET H H 7.89 . 1 62 12 MET HA H 4.01 . 1 63 12 MET HB2 H 2.27 . 2 64 12 MET HB3 H 2.15 . 2 65 12 MET HG2 H 2.55 . 1 66 12 MET HG3 H 2.55 . 1 67 12 MET HE H 2.03 . 1 68 13 LEU H H 7.82 . 1 69 13 LEU HA H 4.08 . 1 70 13 LEU HB2 H 1.62 . 2 71 13 LEU HB3 H 1.57 . 2 72 13 LEU HG H 1.79 . 1 73 13 LEU HD1 H 0.84 . 2 74 13 LEU HD2 H 0.82 . 2 75 14 LYS H H 8.12 . 1 76 14 LYS HA H 4.05 . 1 77 14 LYS HB2 H 2.10 . 1 78 14 LYS HB3 H 2.10 . 1 79 14 LYS HG2 H 1.71 . 2 80 14 LYS HG3 H 1.59 . 2 81 14 LYS HD2 H 1.42 . 1 82 14 LYS HD3 H 1.42 . 1 83 14 LYS HE2 H 2.85 . 2 84 14 LYS HE3 H 2.71 . 2 85 15 GLU H H 8.40 . 1 86 15 GLU HA H 4.09 . 1 87 15 GLU HB2 H 2.18 . 2 88 15 GLU HB3 H 2.09 . 2 89 15 GLU HG2 H 2.35 . 1 90 15 GLU HG3 H 2.35 . 1 91 16 GLU H H 8.24 . 1 92 16 GLU HA H 4.00 . 1 93 16 GLU HB2 H 2.20 . 2 94 16 GLU HB3 H 2.12 . 2 95 16 GLU HG2 H 2.53 . 2 96 16 GLU HG3 H 2.43 . 2 97 17 ARG H H 7.66 . 1 98 17 ARG HA H 4.12 . 1 99 17 ARG HB2 H 2.08 . 2 100 17 ARG HB3 H 2.00 . 2 101 17 ARG HG2 H 1.77 . 2 102 17 ARG HG3 H 1.63 . 2 103 17 ARG HD2 H 3.30 . 2 104 17 ARG HD3 H 3.12 . 2 105 17 ARG HE H 7.01 . 1 106 18 ILE H H 8.02 . 1 107 18 ILE HA H 3.38 . 1 108 18 ILE HB H 1.95 . 1 109 18 ILE HD1 H 0.91 . 1 110 19 LYS H H 7.98 . 1 111 19 LYS HA H 4.00 . 1 112 19 LYS HB2 H 1.91 . 2 113 19 LYS HB3 H 1.87 . 2 114 19 LYS HG2 H 1.44 . 2 115 19 LYS HG3 H 1.26 . 2 116 19 LYS HD2 H 1.64 . 2 117 19 LYS HD3 H 1.58 . 2 118 19 LYS HE2 H 2.92 . 1 119 19 LYS HE3 H 2.92 . 1 120 20 GLU H H 8.07 . 1 121 20 GLU HA H 4.04 . 1 122 20 GLU HB2 H 2.22 . 2 123 20 GLU HB3 H 2.16 . 2 124 21 LEU H H 8.40 . 1 125 21 LEU HA H 3.95 . 1 126 21 LEU HB2 H 2.11 . 2 127 21 LEU HB3 H 1.21 . 2 128 21 LEU HG H 1.84 . 1 129 21 LEU HD1 H 0.91 . 2 130 21 LEU HD2 H 0.78 . 2 131 22 GLU H H 8.72 . 1 132 22 GLU HA H 3.91 . 1 133 22 GLU HB2 H 2.23 . 2 134 22 GLU HB3 H 1.98 . 2 135 22 GLU HG2 H 2.66 . 2 136 22 GLU HG3 H 2.24 . 2 137 23 LYS H H 7.87 . 1 138 23 LYS HA H 4.10 . 1 139 23 LYS HB2 H 1.99 . 2 140 23 LYS HB3 H 1.93 . 2 141 23 LYS HG2 H 1.52 . 1 142 23 LYS HG3 H 1.52 . 1 143 24 ARG H H 8.18 . 1 144 24 ARG HA H 4.09 . 1 145 24 ARG HB2 H 1.99 . 2 146 24 ARG HB3 H 1.86 . 2 147 24 ARG HG2 H 1.84 . 2 148 24 ARG HG3 H 1.67 . 2 149 24 ARG HD2 H 3.15 . 1 150 24 ARG HD3 H 3.15 . 1 151 24 ARG HE H 7.44 . 1 152 25 LEU H H 8.67 . 1 153 25 LEU HA H 3.89 . 1 154 25 LEU HB2 H 1.78 . 2 155 25 LEU HB3 H 1.67 . 2 156 25 LEU HG H 1.60 . 1 157 25 LEU HD1 H 0.84 . 2 158 25 LEU HD2 H 0.82 . 2 159 26 SER H H 7.89 . 1 160 26 SER HA H 4.21 . 1 161 26 SER HB2 H 4.01 . 1 162 26 SER HB3 H 4.01 . 1 163 27 GLU H H 7.89 . 1 164 27 GLU HA H 4.10 . 1 165 27 GLU HB2 H 2.31 . 2 166 27 GLU HB3 H 2.27 . 2 167 27 GLU HG2 H 2.15 . 1 168 27 GLU HG3 H 2.15 . 1 169 28 LYS H H 8.29 . 1 170 28 LYS HA H 4.13 . 1 171 28 LYS HB2 H 2.08 . 1 172 28 LYS HB3 H 2.08 . 1 173 28 LYS HG2 H 1.63 . 1 174 28 LYS HG3 H 1.63 . 1 175 28 LYS HD2 H 1.46 . 1 176 28 LYS HD3 H 1.46 . 1 177 28 LYS HE2 H 2.92 . 2 178 28 LYS HE3 H 2.80 . 2 179 29 GLU H H 8.36 . 1 180 29 GLU HA H 4.10 . 1 181 29 GLU HB2 H 2.17 . 2 182 29 GLU HB3 H 2.08 . 2 183 29 GLU HG2 H 2.41 . 2 184 29 GLU HG3 H 2.32 . 2 185 30 GLU H H 7.78 . 1 186 30 GLU HA H 4.07 . 1 187 30 GLU HB2 H 2.19 . 1 188 30 GLU HB3 H 2.19 . 1 189 30 GLU HG2 H 2.50 . 2 190 30 GLU HG3 H 2.44 . 2 191 31 GLU H H 7.83 . 1 192 31 GLU HA H 4.00 . 1 193 31 GLU HB2 H 2.23 . 2 194 31 GLU HB3 H 2.14 . 2 195 31 GLU HG2 H 2.53 . 2 196 31 GLU HG3 H 2.51 . 2 197 32 ILE H H 8.15 . 1 198 32 ILE HA H 3.42 . 1 199 32 ILE HB H 1.93 . 1 200 32 ILE HD1 H 0.90 . 1 201 33 GLN H H 7.83 . 1 202 33 GLN HA H 3.90 . 1 203 33 GLN HB2 H 2.16 . 2 204 33 GLN HB3 H 2.11 . 2 205 33 GLN HG2 H 2.49 . 2 206 33 GLN HG3 H 2.42 . 2 207 33 GLN HE21 H 7.28 . 2 208 33 GLN HE22 H 6.70 . 2 209 34 GLU H H 7.94 . 1 210 34 GLU HA H 4.01 . 1 211 34 GLU HB2 H 2.18 . 2 212 34 GLU HB3 H 2.09 . 2 213 34 GLU HG2 H 2.50 . 2 214 34 GLU HG3 H 2.35 . 2 215 35 LEU H H 8.22 . 1 216 35 LEU HA H 3.95 . 1 217 35 LEU HB2 H 1.97 . 2 218 35 LEU HB3 H 1.24 . 2 219 35 LEU HG H 1.87 . 1 220 35 LEU HD1 H 0.87 . 2 221 35 LEU HD2 H 0.76 . 2 222 36 LYS H H 8.50 . 1 223 36 LYS HA H 3.83 . 1 224 36 LYS HB2 H 1.82 . 2 225 36 LYS HB3 H 1.80 . 2 226 36 LYS HG2 H 1.29 . 1 227 36 LYS HG3 H 1.29 . 1 228 36 LYS HD2 H 1.57 . 1 229 36 LYS HD3 H 1.57 . 1 230 36 LYS HE2 H 2.87 . 2 231 36 LYS HE3 H 2.81 . 2 232 37 ARG H H 7.62 . 1 233 37 ARG HA H 4.03 . 1 234 37 ARG HB2 H 1.91 . 1 235 37 ARG HB3 H 1.91 . 1 236 37 ARG HG2 H 1.79 . 2 237 37 ARG HG3 H 1.62 . 2 238 37 ARG HD2 H 3.18 . 1 239 37 ARG HD3 H 3.18 . 1 240 37 ARG HE H 7.16 . 1 241 39 LEU H H 7.59 . 1 242 39 LEU HA H 4.09 . 1 243 39 LEU HB2 H 1.67 . 2 244 39 LEU HB3 H 1.57 . 2 245 39 LEU HG H 1.64 . 1 246 39 LEU HD1 H 0.83 . 2 247 39 LEU HD2 H 0.80 . 2 stop_ save_