data_1702 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1702 _Entry.Title ; Positioning of a Spin-Labeled Substrate Analogue into the Structure of delta5-3-Ketosteroid Isomerase by Combined Kinetic, Magnetic Resonance, and X-ray Diffraction Methods ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Anthan Kuliopulos . . . 1702 2 Edwin Westbrook . M. . 1702 3 Paul Talalay . . . 1702 4 Albert Mildvan . S. . 1702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 32 1702 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 3 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1702 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1702 1 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1702 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1702 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Kuliopulos, Anthan, Westbrook, Edwin M., Talalay, Paul, Mildvan, Albert S., "Positioning of a Spin-Labeled Substrate Analogue into the Structure of delta5-3-Ketosteroid Isomerase by Combined Kinetic, Magnetic Resonance, and X-ray Diffraction Methods," Biochemistry 26, 3927-3937 (1987). ; _Citation.Title ; Positioning of a Spin-Labeled Substrate Analogue into the Structure of delta5-3-Ketosteroid Isomerase by Combined Kinetic, Magnetic Resonance, and X-ray Diffraction Methods ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue . _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 3927 _Citation.Page_last 3937 _Citation.Year 1987 _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.Entry_ID _Citation_author.Citation_ID 1 Anthan Kuliopulos . . . 1702 1 2 Edwin Westbrook . M. . 1702 1 3 Paul Talalay . . . 1702 1 4 Albert Mildvan . S. . 1702 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_delta5-3-ketosteroid_isomerase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_delta5-3-ketosteroid_isomerase _Assembly.Entry_ID 1702 _Assembly.ID 1 _Assembly.Name 'delta5-3-ketosteroid isomerase' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'delta5-3-ketosteroid isomerase' 1 $delta5-3-ketosteroid_isomerase . . . . . . . . . 1702 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'delta5-3-ketosteroid isomerase' system 1702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_delta5-3-ketosteroid_isomerase _Entity.Sf_category entity _Entity.Sf_framecode delta5-3-ketosteroid_isomerase _Entity.Entry_ID 1702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'delta5-3-ketosteroid isomerase' _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 ; MNTPEHMTAVVQRYVAALNA GNLNGIVALFADNATVEDPV GSEPRSGTAAIREFYANSLK LPLAVELTQEVRAVANQAAF AFTVSFEYQGRKTVVAPIDH FRFNGAGKVVSMRALFGEKN IHAGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 5.3.3.1 _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 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'delta5-3-ketosteroid isomerase' common 1702 1 stop_ 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 . MET . 1702 1 2 . ASN . 1702 1 3 . THR . 1702 1 4 . PRO . 1702 1 5 . GLU . 1702 1 6 . HIS . 1702 1 7 . MET . 1702 1 8 . THR . 1702 1 9 . ALA . 1702 1 10 . VAL . 1702 1 11 . VAL . 1702 1 12 . GLN . 1702 1 13 . ARG . 1702 1 14 . TYR . 1702 1 15 . VAL . 1702 1 16 . ALA . 1702 1 17 . ALA . 1702 1 18 . LEU . 1702 1 19 . ASN . 1702 1 20 . ALA . 1702 1 21 . GLY . 1702 1 22 . ASN . 1702 1 23 . LEU . 1702 1 24 . ASN . 1702 1 25 . GLY . 1702 1 26 . ILE . 1702 1 27 . VAL . 1702 1 28 . ALA . 1702 1 29 . LEU . 1702 1 30 . PHE . 1702 1 31 . ALA . 1702 1 32 . ASP . 1702 1 33 . ASN . 1702 1 34 . ALA . 1702 1 35 . THR . 1702 1 36 . VAL . 1702 1 37 . GLU . 1702 1 38 . ASP . 1702 1 39 . PRO . 1702 1 40 . VAL . 1702 1 41 . GLY . 1702 1 42 . SER . 1702 1 43 . GLU . 1702 1 44 . PRO . 1702 1 45 . ARG . 1702 1 46 . SER . 1702 1 47 . GLY . 1702 1 48 . THR . 1702 1 49 . ALA . 1702 1 50 . ALA . 1702 1 51 . ILE . 1702 1 52 . ARG . 1702 1 53 . GLU . 1702 1 54 . PHE . 1702 1 55 . TYR . 1702 1 56 . ALA . 1702 1 57 . ASN . 1702 1 58 . SER . 1702 1 59 . LEU . 1702 1 60 . LYS . 1702 1 61 . LEU . 1702 1 62 . PRO . 1702 1 63 . LEU . 1702 1 64 . ALA . 1702 1 65 . VAL . 1702 1 66 . GLU . 1702 1 67 . LEU . 1702 1 68 . THR . 1702 1 69 . GLN . 1702 1 70 . GLU . 1702 1 71 . VAL . 1702 1 72 . ARG . 1702 1 73 . ALA . 1702 1 74 . VAL . 1702 1 75 . ALA . 1702 1 76 . ASN . 1702 1 77 . GLN . 1702 1 78 . ALA . 1702 1 79 . ALA . 1702 1 80 . PHE . 1702 1 81 . ALA . 1702 1 82 . PHE . 1702 1 83 . THR . 1702 1 84 . VAL . 1702 1 85 . SER . 1702 1 86 . PHE . 1702 1 87 . GLU . 1702 1 88 . TYR . 1702 1 89 . GLN . 1702 1 90 . GLY . 1702 1 91 . ARG . 1702 1 92 . LYS . 1702 1 93 . THR . 1702 1 94 . VAL . 1702 1 95 . VAL . 1702 1 96 . ALA . 1702 1 97 . PRO . 1702 1 98 . ILE . 1702 1 99 . ASP . 1702 1 100 . HIS . 1702 1 101 . PHE . 1702 1 102 . ARG . 1702 1 103 . PHE . 1702 1 104 . ASN . 1702 1 105 . GLY . 1702 1 106 . ALA . 1702 1 107 . GLY . 1702 1 108 . LYS . 1702 1 109 . VAL . 1702 1 110 . VAL . 1702 1 111 . SER . 1702 1 112 . MET . 1702 1 113 . ARG . 1702 1 114 . ALA . 1702 1 115 . LEU . 1702 1 116 . PHE . 1702 1 117 . GLY . 1702 1 118 . GLU . 1702 1 119 . LYS . 1702 1 120 . ASN . 1702 1 121 . ILE . 1702 1 122 . HIS . 1702 1 123 . ALA . 1702 1 124 . GLY . 1702 1 125 . ALA . 1702 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 . MET 1 1 1702 1 . ASN 2 2 1702 1 . THR 3 3 1702 1 . PRO 4 4 1702 1 . GLU 5 5 1702 1 . HIS 6 6 1702 1 . MET 7 7 1702 1 . THR 8 8 1702 1 . ALA 9 9 1702 1 . VAL 10 10 1702 1 . VAL 11 11 1702 1 . GLN 12 12 1702 1 . ARG 13 13 1702 1 . TYR 14 14 1702 1 . VAL 15 15 1702 1 . ALA 16 16 1702 1 . ALA 17 17 1702 1 . LEU 18 18 1702 1 . ASN 19 19 1702 1 . ALA 20 20 1702 1 . GLY 21 21 1702 1 . ASN 22 22 1702 1 . LEU 23 23 1702 1 . ASN 24 24 1702 1 . GLY 25 25 1702 1 . ILE 26 26 1702 1 . VAL 27 27 1702 1 . ALA 28 28 1702 1 . LEU 29 29 1702 1 . PHE 30 30 1702 1 . ALA 31 31 1702 1 . ASP 32 32 1702 1 . ASN 33 33 1702 1 . ALA 34 34 1702 1 . THR 35 35 1702 1 . VAL 36 36 1702 1 . GLU 37 37 1702 1 . ASP 38 38 1702 1 . PRO 39 39 1702 1 . VAL 40 40 1702 1 . GLY 41 41 1702 1 . SER 42 42 1702 1 . GLU 43 43 1702 1 . PRO 44 44 1702 1 . ARG 45 45 1702 1 . SER 46 46 1702 1 . GLY 47 47 1702 1 . THR 48 48 1702 1 . ALA 49 49 1702 1 . ALA 50 50 1702 1 . ILE 51 51 1702 1 . ARG 52 52 1702 1 . GLU 53 53 1702 1 . PHE 54 54 1702 1 . TYR 55 55 1702 1 . ALA 56 56 1702 1 . ASN 57 57 1702 1 . SER 58 58 1702 1 . LEU 59 59 1702 1 . LYS 60 60 1702 1 . LEU 61 61 1702 1 . PRO 62 62 1702 1 . LEU 63 63 1702 1 . ALA 64 64 1702 1 . VAL 65 65 1702 1 . GLU 66 66 1702 1 . LEU 67 67 1702 1 . THR 68 68 1702 1 . GLN 69 69 1702 1 . GLU 70 70 1702 1 . VAL 71 71 1702 1 . ARG 72 72 1702 1 . ALA 73 73 1702 1 . VAL 74 74 1702 1 . ALA 75 75 1702 1 . ASN 76 76 1702 1 . GLN 77 77 1702 1 . ALA 78 78 1702 1 . ALA 79 79 1702 1 . PHE 80 80 1702 1 . ALA 81 81 1702 1 . PHE 82 82 1702 1 . THR 83 83 1702 1 . VAL 84 84 1702 1 . SER 85 85 1702 1 . PHE 86 86 1702 1 . GLU 87 87 1702 1 . TYR 88 88 1702 1 . GLN 89 89 1702 1 . GLY 90 90 1702 1 . ARG 91 91 1702 1 . LYS 92 92 1702 1 . THR 93 93 1702 1 . VAL 94 94 1702 1 . VAL 95 95 1702 1 . ALA 96 96 1702 1 . PRO 97 97 1702 1 . ILE 98 98 1702 1 . ASP 99 99 1702 1 . HIS 100 100 1702 1 . PHE 101 101 1702 1 . ARG 102 102 1702 1 . PHE 103 103 1702 1 . ASN 104 104 1702 1 . GLY 105 105 1702 1 . ALA 106 106 1702 1 . GLY 107 107 1702 1 . LYS 108 108 1702 1 . VAL 109 109 1702 1 . VAL 110 110 1702 1 . SER 111 111 1702 1 . MET 112 112 1702 1 . ARG 113 113 1702 1 . ALA 114 114 1702 1 . LEU 115 115 1702 1 . PHE 116 116 1702 1 . GLY 117 117 1702 1 . GLU 118 118 1702 1 . LYS 119 119 1702 1 . ASN 120 120 1702 1 . ILE 121 121 1702 1 . HIS 122 122 1702 1 . ALA 123 123 1702 1 . GLY 124 124 1702 1 . ALA 125 125 1702 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 1702 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $delta5-3-ketosteroid_isomerase . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1702 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 1702 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $delta5-3-ketosteroid_isomerase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1702 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1702 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1702 _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 pH 6.8 . na 1702 1 temperature 297 . K 1702 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1702 _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 unknown unknown . 0 'spectrometer information not available' . . 1702 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 1702 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1702 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . . . . . . . 1702 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1702 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.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 1 1 MET HE1 H 1 1.99 . . 1 . . . . . . . . 1702 1 2 . 1 1 1 1 MET HE2 H 1 1.99 . . 1 . . . . . . . . 1702 1 3 . 1 1 1 1 MET HE3 H 1 1.99 . . 1 . . . . . . . . 1702 1 4 . 1 1 6 6 HIS HE1 H 1 8.44 . . 1 . . . . . . . . 1702 1 5 . 1 1 11 11 VAL HG11 H 1 -.52 . . 1 . . . . . . . . 1702 1 6 . 1 1 11 11 VAL HG12 H 1 -.52 . . 1 . . . . . . . . 1702 1 7 . 1 1 11 11 VAL HG13 H 1 -.52 . . 1 . . . . . . . . 1702 1 8 . 1 1 11 11 VAL HG21 H 1 -.39 . . 1 . . . . . . . . 1702 1 9 . 1 1 11 11 VAL HG22 H 1 -.39 . . 1 . . . . . . . . 1702 1 10 . 1 1 11 11 VAL HG23 H 1 -.39 . . 1 . . . . . . . . 1702 1 11 . 1 1 14 14 TYR HE1 H 1 6.47 . . 1 . . . . . . . . 1702 1 12 . 1 1 14 14 TYR HE2 H 1 6.47 . . 1 . . . . . . . . 1702 1 13 . 1 1 39 39 PRO HB2 H 1 2.29 . . 1 . . . . . . . . 1702 1 14 . 1 1 39 39 PRO HB3 H 1 2.29 . . 1 . . . . . . . . 1702 1 15 . 1 1 39 39 PRO HG2 H 1 2.29 . . 1 . . . . . . . . 1702 1 16 . 1 1 39 39 PRO HG3 H 1 2.29 . . 1 . . . . . . . . 1702 1 17 . 1 1 55 55 TYR HE1 H 1 6.47 . . 1 . . . . . . . . 1702 1 18 . 1 1 55 55 TYR HE2 H 1 6.47 . . 1 . . . . . . . . 1702 1 19 . 1 1 84 84 VAL HG11 H 1 .47 . . 1 . . . . . . . . 1702 1 20 . 1 1 84 84 VAL HG12 H 1 .47 . . 1 . . . . . . . . 1702 1 21 . 1 1 84 84 VAL HG13 H 1 .47 . . 1 . . . . . . . . 1702 1 22 . 1 1 84 84 VAL HG21 H 1 .47 . . 1 . . . . . . . . 1702 1 23 . 1 1 84 84 VAL HG22 H 1 .47 . . 1 . . . . . . . . 1702 1 24 . 1 1 84 84 VAL HG23 H 1 .47 . . 1 . . . . . . . . 1702 1 25 . 1 1 88 88 TYR HE1 H 1 6.38 . . 1 . . . . . . . . 1702 1 26 . 1 1 88 88 TYR HE2 H 1 6.38 . . 1 . . . . . . . . 1702 1 27 . 1 1 100 100 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 1702 1 28 . 1 1 122 122 HIS HE1 H 1 7.67 . . 1 . . . . . . . . 1702 1 29 . 1 1 125 125 ALA HA H 1 4.16 . . 1 . . . . . . . . 1702 1 30 . 1 1 125 125 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 1702 1 31 . 1 1 125 125 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 1702 1 32 . 1 1 125 125 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 1702 1 stop_ save_