data_27695 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; aromatic 1H, 13C chemical shift assignment for FK506 bound FKBP12 C22A ; _BMRB_accession_number 27695 _BMRB_flat_file_name bmr27695.str _Entry_type original _Submission_date 2018-11-20 _Accession_date 2018-11-20 _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 Weininger Ulrich . . 2 Akke Mikael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 22 "13C chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27694 'apo FKBP12 C22A' stop_ _Original_release_date 2018-11-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamics of Aromatic Side Chains in the Active Site of FKBP12 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27936610 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weininger Ulrich . . 2 Modig Kristofer . . 3 Geitner Anne J. . 4 Schmidpeter Philipp AM . 5 Koch Johanna R. . 6 Akke Mikael . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 334 _Page_last 343 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'FK506 bound FKBP12 C22A; The FK506: PubChem CID 6473866.' save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GVQVETISPGDGRTFPKRGQ TAVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLN 4 VAL 5 GLU 6 THR 7 ILE 8 SER 9 PRO 10 GLY 11 ASP 12 GLY 13 ARG 14 THR 15 PHE 16 PRO 17 LYS 18 ARG 19 GLY 20 GLN 21 THR 22 ALA 23 VAL 24 VAL 25 HIS 26 TYR 27 THR 28 GLY 29 MET 30 LEU 31 GLU 32 ASP 33 GLY 34 LYS 35 LYS 36 PHE 37 ASP 38 SER 39 SER 40 ARG 41 ASP 42 ARG 43 ASN 44 LYS 45 PRO 46 PHE 47 LYS 48 PHE 49 MET 50 LEU 51 GLY 52 LYS 53 GLN 54 GLU 55 VAL 56 ILE 57 ARG 58 GLY 59 TRP 60 GLU 61 GLU 62 GLY 63 VAL 64 ALA 65 GLN 66 MET 67 SER 68 VAL 69 GLY 70 GLN 71 ARG 72 ALA 73 LYS 74 LEU 75 THR 76 ILE 77 SER 78 PRO 79 ASP 80 TYR 81 ALA 82 TYR 83 GLY 84 ALA 85 THR 86 GLY 87 HIS 88 PRO 89 GLY 90 ILE 91 ILE 92 PRO 93 PRO 94 HIS 95 ALA 96 THR 97 LEU 98 VAL 99 PHE 100 ASP 101 VAL 102 GLU 103 LEU 104 LEU 105 LYS 106 LEU 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12 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 $FKBP12 'recombinant technology' . Escherichia coli . pet11a 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 $FKBP12 1 mM 'selective 13C' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aromatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 25 . mM pH 7.0 . 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 C 13 'methyl carbon' ppm 0 external direct . . . . DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 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-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FKBP12 _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 15 15 PHE HD1 H 7.022 0.01 3 2 15 15 PHE HD2 H 7.022 0.01 3 3 15 15 PHE CD1 C 133.406 0.015 3 4 15 15 PHE CD2 C 133.406 0.015 3 5 25 25 HIS HD2 H 6.96 0.01 4 6 25 25 HIS HE1 H 7.072 0.01 4 7 25 25 HIS CD2 C 118.424 0.015 4 8 25 25 HIS CE1 C 137.457 0.015 4 9 26 26 TYR HD1 H 7.114 0.01 3 10 26 26 TYR HD2 H 7.114 0.01 3 11 26 26 TYR CD1 C 132.921 0.015 3 12 26 26 TYR CD2 C 132.921 0.015 3 13 36 36 PHE HD1 H 6.934 0.01 3 14 36 36 PHE HD2 H 6.934 0.01 3 15 36 36 PHE CD1 C 133.183 0.015 3 16 36 36 PHE CD2 C 133.183 0.015 3 17 46 46 PHE HD1 H 7.266 0.01 3 18 46 46 PHE HD2 H 7.266 0.01 3 19 46 46 PHE CD1 C 131.856 0.015 3 20 46 46 PHE CD2 C 131.856 0.015 3 21 48 48 PHE HD1 H 7.017 0.01 3 22 48 48 PHE HD2 H 7.017 0.01 3 23 48 48 PHE CD1 C 133.127 0.015 3 24 48 48 PHE CD2 C 133.127 0.015 3 25 59 59 TRP HD1 H 6.121 0.01 4 26 59 59 TRP HE3 H 6.723 0.01 4 27 59 59 TRP CD1 C 122.182 0.015 4 28 59 59 TRP CE3 C 120.771 0.015 4 29 80 80 TYR HD1 H 6.704 0.01 3 30 80 80 TYR HD2 H 6.704 0.01 3 31 80 80 TYR CD1 C 131.744 0.015 3 32 80 80 TYR CD2 C 131.744 0.015 3 33 82 82 TYR HD1 H 7.202 0.01 3 34 82 82 TYR HD2 H 7.202 0.01 3 35 82 82 TYR CD1 C 133.843 0.015 3 36 82 82 TYR CD2 C 133.843 0.015 3 37 94 94 HIS HD2 H 6.879 0.01 4 38 94 94 HIS HE1 H 7.728 0.01 4 39 94 94 HIS CD2 C 120.623 0.015 4 40 94 94 HIS CE1 C 139.434 0.015 4 41 99 99 PHE HD1 H 6.727 0.01 3 42 99 99 PHE HD2 H 7.234 0.01 3 43 99 99 PHE CD1 C 131.975 0.015 3 44 99 99 PHE CD2 C 132.007 0.015 3 stop_ save_