data_515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase ; _BMRB_accession_number 515 _BMRB_flat_file_name bmr515.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Reed Jennifer . . 2 'de Ropp' Jeffrey S. . 3 Trewhella Jill . . 4 Glass David B. . 5 Liddle William K. . 6 Bradbury E. Morton . 7 Kinzel Volker . . 8 Walsh Donal A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 2008-07-10 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 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 ; Reed, Jennifer, de Ropp, Jeffrey S., Trewhella, Jill, Glass, David B., Liddle, William K., Bradbury, E. Morton, Kinzel, Volker, Walsh, Donal A., "Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase," Biochem. J. 264, 371-380 (1989). ; _Citation_title ; Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reed Jennifer . . 2 'de Ropp' Jeffrey S. . 3 Trewhella Jill . . 4 Glass David B. . 5 Liddle William K. . 6 Bradbury E. Morton . 7 Kinzel Volker . . 8 Walsh Donal A. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 264 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 371 _Page_last 380 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_protein_kinase_inhibitor _Saveframe_category molecular_system _Mol_system_name 'protein kinase inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein kinase inhibitor' $protein_kinase_inhibitor stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_protein_kinase_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'protein kinase inhibitor' _Name_variant 'PKI (5-22) amide active inhibitory fragment I7A' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence TTYADFAASGRTGRRNAIX loop_ _Residue_seq_code _Residue_label 1 THR 2 THR 3 TYR 4 ALA 5 ASP 6 PHE 7 ALA 8 ALA 9 SER 10 GLY 11 ARG 12 THR 13 GLY 14 ARG 15 ARG 16 ASN 17 ALA 18 ILE 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2005-12-09 save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $protein_kinase_inhibitor 'domestic rabbit' 9986 Eukaryota Metazoa Oryctolagus cuniculus generic 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 $protein_kinase_inhibitor 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . 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 'protein kinase inhibitor' _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 TYR HB2 H 2.98 . 1 2 . 3 TYR HB3 H 2.98 . 1 3 . 3 TYR HD1 H 7.12 . 1 4 . 3 TYR HD2 H 7.12 . 1 5 . 3 TYR HE1 H 6.81 . 1 6 . 3 TYR HE2 H 6.81 . 1 7 . 5 ASP HB2 H 2.62 . 1 8 . 5 ASP HB3 H 2.62 . 1 9 . 6 PHE HB2 H 3.1 . 1 10 . 6 PHE HB3 H 3.1 . 1 11 . 6 PHE HD1 H 7.24 . 1 12 . 6 PHE HD2 H 7.24 . 1 13 . 6 PHE HE1 H 7.32 . 1 14 . 6 PHE HE2 H 7.32 . 1 15 . 11 ARG HB2 H 1.76 . 1 16 . 11 ARG HB3 H 1.76 . 1 17 . 11 ARG HG2 H 1.62 . 1 18 . 11 ARG HG3 H 1.62 . 1 19 . 11 ARG HD2 H 3.18 . 1 20 . 11 ARG HD3 H 3.18 . 1 21 . 14 ARG HB2 H 1.76 . 1 22 . 14 ARG HB3 H 1.76 . 1 23 . 14 ARG HG2 H 1.62 . 1 24 . 14 ARG HG3 H 1.62 . 1 25 . 14 ARG HD2 H 3.18 . 1 26 . 14 ARG HD3 H 3.18 . 1 27 . 15 ARG HB2 H 1.76 . 1 28 . 15 ARG HB3 H 1.76 . 1 29 . 15 ARG HG2 H 1.62 . 1 30 . 15 ARG HG3 H 1.62 . 1 31 . 15 ARG HD2 H 3.18 . 1 32 . 15 ARG HD3 H 3.18 . 1 33 . 16 ASN HB2 H 2.77 . 1 34 . 16 ASN HB3 H 2.77 . 1 35 . 18 ILE HB H 1.84 . 1 36 . 18 ILE HG2 H .92 . 1 37 . 18 ILE HD1 H .86 . 1 stop_ save_