data_27695 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27695 _Entry.Title ; aromatic 1H, 13C chemical shift assignment for FK506 bound FKBP12 C22A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-20 _Entry.Accession_date 2018-11-20 _Entry.Last_release_date 2018-11-20 _Entry.Original_release_date 2018-11-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ulrich Weininger . . . . 27695 2 Mikael Akke . . . . 27695 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . Martin-Luther-University . 27695 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27695 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 27695 '1H chemical shifts' 22 27695 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-11-21 . original BMRB . 27695 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27694 'apo FKBP12 C22A' 27695 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27695 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27936610 _Citation.Full_citation . _Citation.Title ; Dynamics of Aromatic Side Chains in the Active Site of FKBP12 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 334 _Citation.Page_last 343 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ulrich Weininger . . . . 27695 1 2 Kristofer Modig . . . . 27695 1 3 Anne Geitner . J. . . 27695 1 4 Philipp Schmidpeter . AM . . 27695 1 5 Johanna Koch . R. . . 27695 1 6 Mikael Akke . . . . 27695 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27695 _Assembly.ID 1 _Assembly.Name FKBP12 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'FK506 bound FKBP12 C22A; The FK506: PubChem CID 6473866.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FKBP12 1 $FKBP12 A . yes native no no . . . 27695 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FKBP12 _Entity.Sf_category entity _Entity.Sf_framecode FKBP12 _Entity.Entry_ID 27695 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FKBP12 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GVQVETISPGDGRTFPKRGQ TAVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27695 1 2 . VAL . 27695 1 3 . GLN . 27695 1 4 . VAL . 27695 1 5 . GLU . 27695 1 6 . THR . 27695 1 7 . ILE . 27695 1 8 . SER . 27695 1 9 . PRO . 27695 1 10 . GLY . 27695 1 11 . ASP . 27695 1 12 . GLY . 27695 1 13 . ARG . 27695 1 14 . THR . 27695 1 15 . PHE . 27695 1 16 . PRO . 27695 1 17 . LYS . 27695 1 18 . ARG . 27695 1 19 . GLY . 27695 1 20 . GLN . 27695 1 21 . THR . 27695 1 22 . ALA . 27695 1 23 . VAL . 27695 1 24 . VAL . 27695 1 25 . HIS . 27695 1 26 . TYR . 27695 1 27 . THR . 27695 1 28 . GLY . 27695 1 29 . MET . 27695 1 30 . LEU . 27695 1 31 . GLU . 27695 1 32 . ASP . 27695 1 33 . GLY . 27695 1 34 . LYS . 27695 1 35 . LYS . 27695 1 36 . PHE . 27695 1 37 . ASP . 27695 1 38 . SER . 27695 1 39 . SER . 27695 1 40 . ARG . 27695 1 41 . ASP . 27695 1 42 . ARG . 27695 1 43 . ASN . 27695 1 44 . LYS . 27695 1 45 . PRO . 27695 1 46 . PHE . 27695 1 47 . LYS . 27695 1 48 . PHE . 27695 1 49 . MET . 27695 1 50 . LEU . 27695 1 51 . GLY . 27695 1 52 . LYS . 27695 1 53 . GLN . 27695 1 54 . GLU . 27695 1 55 . VAL . 27695 1 56 . ILE . 27695 1 57 . ARG . 27695 1 58 . GLY . 27695 1 59 . TRP . 27695 1 60 . GLU . 27695 1 61 . GLU . 27695 1 62 . GLY . 27695 1 63 . VAL . 27695 1 64 . ALA . 27695 1 65 . GLN . 27695 1 66 . MET . 27695 1 67 . SER . 27695 1 68 . VAL . 27695 1 69 . GLY . 27695 1 70 . GLN . 27695 1 71 . ARG . 27695 1 72 . ALA . 27695 1 73 . LYS . 27695 1 74 . LEU . 27695 1 75 . THR . 27695 1 76 . ILE . 27695 1 77 . SER . 27695 1 78 . PRO . 27695 1 79 . ASP . 27695 1 80 . TYR . 27695 1 81 . ALA . 27695 1 82 . TYR . 27695 1 83 . GLY . 27695 1 84 . ALA . 27695 1 85 . THR . 27695 1 86 . GLY . 27695 1 87 . HIS . 27695 1 88 . PRO . 27695 1 89 . GLY . 27695 1 90 . ILE . 27695 1 91 . ILE . 27695 1 92 . PRO . 27695 1 93 . PRO . 27695 1 94 . HIS . 27695 1 95 . ALA . 27695 1 96 . THR . 27695 1 97 . LEU . 27695 1 98 . VAL . 27695 1 99 . PHE . 27695 1 100 . ASP . 27695 1 101 . VAL . 27695 1 102 . GLU . 27695 1 103 . LEU . 27695 1 104 . LEU . 27695 1 105 . LYS . 27695 1 106 . LEU . 27695 1 107 . GLU . 27695 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27695 1 . VAL 2 2 27695 1 . GLN 3 3 27695 1 . VAL 4 4 27695 1 . GLU 5 5 27695 1 . THR 6 6 27695 1 . ILE 7 7 27695 1 . SER 8 8 27695 1 . PRO 9 9 27695 1 . GLY 10 10 27695 1 . ASP 11 11 27695 1 . GLY 12 12 27695 1 . ARG 13 13 27695 1 . THR 14 14 27695 1 . PHE 15 15 27695 1 . PRO 16 16 27695 1 . LYS 17 17 27695 1 . ARG 18 18 27695 1 . GLY 19 19 27695 1 . GLN 20 20 27695 1 . THR 21 21 27695 1 . ALA 22 22 27695 1 . VAL 23 23 27695 1 . VAL 24 24 27695 1 . HIS 25 25 27695 1 . TYR 26 26 27695 1 . THR 27 27 27695 1 . GLY 28 28 27695 1 . MET 29 29 27695 1 . LEU 30 30 27695 1 . GLU 31 31 27695 1 . ASP 32 32 27695 1 . GLY 33 33 27695 1 . LYS 34 34 27695 1 . LYS 35 35 27695 1 . PHE 36 36 27695 1 . ASP 37 37 27695 1 . SER 38 38 27695 1 . SER 39 39 27695 1 . ARG 40 40 27695 1 . ASP 41 41 27695 1 . ARG 42 42 27695 1 . ASN 43 43 27695 1 . LYS 44 44 27695 1 . PRO 45 45 27695 1 . PHE 46 46 27695 1 . LYS 47 47 27695 1 . PHE 48 48 27695 1 . MET 49 49 27695 1 . LEU 50 50 27695 1 . GLY 51 51 27695 1 . LYS 52 52 27695 1 . GLN 53 53 27695 1 . GLU 54 54 27695 1 . VAL 55 55 27695 1 . ILE 56 56 27695 1 . ARG 57 57 27695 1 . GLY 58 58 27695 1 . TRP 59 59 27695 1 . GLU 60 60 27695 1 . GLU 61 61 27695 1 . GLY 62 62 27695 1 . VAL 63 63 27695 1 . ALA 64 64 27695 1 . GLN 65 65 27695 1 . MET 66 66 27695 1 . SER 67 67 27695 1 . VAL 68 68 27695 1 . GLY 69 69 27695 1 . GLN 70 70 27695 1 . ARG 71 71 27695 1 . ALA 72 72 27695 1 . LYS 73 73 27695 1 . LEU 74 74 27695 1 . THR 75 75 27695 1 . ILE 76 76 27695 1 . SER 77 77 27695 1 . PRO 78 78 27695 1 . ASP 79 79 27695 1 . TYR 80 80 27695 1 . ALA 81 81 27695 1 . TYR 82 82 27695 1 . GLY 83 83 27695 1 . ALA 84 84 27695 1 . THR 85 85 27695 1 . GLY 86 86 27695 1 . HIS 87 87 27695 1 . PRO 88 88 27695 1 . GLY 89 89 27695 1 . ILE 90 90 27695 1 . ILE 91 91 27695 1 . PRO 92 92 27695 1 . PRO 93 93 27695 1 . HIS 94 94 27695 1 . ALA 95 95 27695 1 . THR 96 96 27695 1 . LEU 97 97 27695 1 . VAL 98 98 27695 1 . PHE 99 99 27695 1 . ASP 100 100 27695 1 . VAL 101 101 27695 1 . GLU 102 102 27695 1 . LEU 103 103 27695 1 . LEU 104 104 27695 1 . LYS 105 105 27695 1 . LEU 106 106 27695 1 . GLU 107 107 27695 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27695 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FKBP12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27695 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27695 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FKBP12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet11a . . . 27695 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27695 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 'selective 13C' . . 1 $FKBP12 . . 1 . . mM . . . . 27695 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27695 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27695 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 27695 1 pH 7.0 . pH 27695 1 pressure 1 . atm 27695 1 temperature 298 . K 27695 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27695 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27695 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27695 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27695 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27695 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Direct Drive' . 600 . . . 27695 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27695 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27695 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27695 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 external direct . . . . . . 27695 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 27695 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27695 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC aromatic' . . . 27695 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 15 15 PHE HD1 H 1 7.022 0.01 . 3 . . . . . 15 F HD* . 27695 1 2 . 1 1 15 15 PHE HD2 H 1 7.022 0.01 . 3 . . . . . 15 F HD* . 27695 1 3 . 1 1 15 15 PHE CD1 C 13 133.406 0.015 . 3 . . . . . 15 F CD* . 27695 1 4 . 1 1 15 15 PHE CD2 C 13 133.406 0.015 . 3 . . . . . 15 F CD* . 27695 1 5 . 1 1 25 25 HIS HD2 H 1 6.96 0.01 . 4 . . . . . 25 H HD2 . 27695 1 6 . 1 1 25 25 HIS HE1 H 1 7.072 0.01 . 4 . . . . . 25 H HE1 . 27695 1 7 . 1 1 25 25 HIS CD2 C 13 118.424 0.015 . 4 . . . . . 25 H CD2 . 27695 1 8 . 1 1 25 25 HIS CE1 C 13 137.457 0.015 . 4 . . . . . 25 H CE1 . 27695 1 9 . 1 1 26 26 TYR HD1 H 1 7.114 0.01 . 3 . . . . . 26 Y HD* . 27695 1 10 . 1 1 26 26 TYR HD2 H 1 7.114 0.01 . 3 . . . . . 26 Y HD* . 27695 1 11 . 1 1 26 26 TYR CD1 C 13 132.921 0.015 . 3 . . . . . 26 Y CD* . 27695 1 12 . 1 1 26 26 TYR CD2 C 13 132.921 0.015 . 3 . . . . . 26 Y CD* . 27695 1 13 . 1 1 36 36 PHE HD1 H 1 6.934 0.01 . 3 . . . . . 36 F HD* . 27695 1 14 . 1 1 36 36 PHE HD2 H 1 6.934 0.01 . 3 . . . . . 36 F HD* . 27695 1 15 . 1 1 36 36 PHE CD1 C 13 133.183 0.015 . 3 . . . . . 36 F CD* . 27695 1 16 . 1 1 36 36 PHE CD2 C 13 133.183 0.015 . 3 . . . . . 36 F CD* . 27695 1 17 . 1 1 46 46 PHE HD1 H 1 7.266 0.01 . 3 . . . . . 46 F HD* . 27695 1 18 . 1 1 46 46 PHE HD2 H 1 7.266 0.01 . 3 . . . . . 46 F HD* . 27695 1 19 . 1 1 46 46 PHE CD1 C 13 131.856 0.015 . 3 . . . . . 46 F CD* . 27695 1 20 . 1 1 46 46 PHE CD2 C 13 131.856 0.015 . 3 . . . . . 46 F CD* . 27695 1 21 . 1 1 48 48 PHE HD1 H 1 7.017 0.01 . 3 . . . . . 48 F HD* . 27695 1 22 . 1 1 48 48 PHE HD2 H 1 7.017 0.01 . 3 . . . . . 48 F HD* . 27695 1 23 . 1 1 48 48 PHE CD1 C 13 133.127 0.015 . 3 . . . . . 48 F CD* . 27695 1 24 . 1 1 48 48 PHE CD2 C 13 133.127 0.015 . 3 . . . . . 48 F CD* . 27695 1 25 . 1 1 59 59 TRP HD1 H 1 6.121 0.01 . 4 . . . . . 59 W HD1 . 27695 1 26 . 1 1 59 59 TRP HE3 H 1 6.723 0.01 . 4 . . . . . 59 W HE3 . 27695 1 27 . 1 1 59 59 TRP CD1 C 13 122.182 0.015 . 4 . . . . . 59 W CD1 . 27695 1 28 . 1 1 59 59 TRP CE3 C 13 120.771 0.015 . 4 . . . . . 59 W CE3 . 27695 1 29 . 1 1 80 80 TYR HD1 H 1 6.704 0.01 . 3 . . . . . 80 Y HD* . 27695 1 30 . 1 1 80 80 TYR HD2 H 1 6.704 0.01 . 3 . . . . . 80 Y HD* . 27695 1 31 . 1 1 80 80 TYR CD1 C 13 131.744 0.015 . 3 . . . . . 80 Y CD* . 27695 1 32 . 1 1 80 80 TYR CD2 C 13 131.744 0.015 . 3 . . . . . 80 Y CD* . 27695 1 33 . 1 1 82 82 TYR HD1 H 1 7.202 0.01 . 3 . . . . . 82 Y HD* . 27695 1 34 . 1 1 82 82 TYR HD2 H 1 7.202 0.01 . 3 . . . . . 82 Y HD* . 27695 1 35 . 1 1 82 82 TYR CD1 C 13 133.843 0.015 . 3 . . . . . 82 Y CD* . 27695 1 36 . 1 1 82 82 TYR CD2 C 13 133.843 0.015 . 3 . . . . . 82 Y CD* . 27695 1 37 . 1 1 94 94 HIS HD2 H 1 6.879 0.01 . 4 . . . . . 94 H HD2 . 27695 1 38 . 1 1 94 94 HIS HE1 H 1 7.728 0.01 . 4 . . . . . 94 H HE1 . 27695 1 39 . 1 1 94 94 HIS CD2 C 13 120.623 0.015 . 4 . . . . . 94 H CD2 . 27695 1 40 . 1 1 94 94 HIS CE1 C 13 139.434 0.015 . 4 . . . . . 94 H CE1 . 27695 1 41 . 1 1 99 99 PHE HD1 H 1 6.727 0.01 . 3 . . . . . 99 F HD1 . 27695 1 42 . 1 1 99 99 PHE HD2 H 1 7.234 0.01 . 3 . . . . . 99 F HD2 . 27695 1 43 . 1 1 99 99 PHE CD1 C 13 131.975 0.015 . 3 . . . . . 99 F CD1 . 27695 1 44 . 1 1 99 99 PHE CD2 C 13 132.007 0.015 . 3 . . . . . 99 F CD2 . 27695 1 stop_ save_