data_2489 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2489 _Entry.Title ; Assignment of hyperfine-shifted resonances in yeast ferricytochrome c isozyme 2 using the proton pre-steady-state nuclear Overhauser effect ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _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 James Satterlee . D. . 2489 2 Daina Avizonis . Z. . 2489 3 Susan Moench . J. . 2489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 3 2489 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 5 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2489 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2489 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2489 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2489 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2489 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2489 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Satterlee, James D., Avizonis, Daina Z., Moench, Susan J., "Assignment of hyperfine-shifted resonances in yeast ferricytochrome c isozyme 2 using the proton pre-steady-state nuclear Overhauser effect," Biochim. Biophys. Acta 952, 317-324 (1988). ; _Citation.Title 'Assignment of hyperfine-shifted resonances in yeast ferricytochrome c isozyme 2 using the proton pre-steady-state nuclear Overhauser effect' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 952 _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 317 _Citation.Page_last 324 _Citation.Year 1988 _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 James Satterlee . D. . 2489 1 2 Daina Avizonis . Z. . 2489 1 3 Susan Moench . J. . 2489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_c _Assembly.Entry_ID 2489 _Assembly.ID 1 _Assembly.Name 'cytochrome c' _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 'cytochrome c' 1 $cytochrome_c . . . . . . . . . 2489 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c' system 2489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_c _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_c _Entity.Entry_ID 2489 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _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 ; AKESTGFKPGSAKKGATLFK KRXQQXHTIEEGGPNKVGPN LHGIFGRHSGQVKGYSYYTA NINKNVKWDEDSMSEYLTNP KKYIPGTKMAFAGLKKEKDR NDLITYMTKAAK ; _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1416 . "cytochrome c" . . . . . 100.00 112 100.00 100.00 2.66e-73 . . . . 2489 1 2 no BMRB 228 . "cytochrome c" . . . . . 100.00 112 98.21 98.21 1.24e-73 . . . . 2489 1 3 no BMRB 234 . "cytochrome c" . . . . . 100.00 112 98.21 98.21 1.24e-73 . . . . 2489 1 4 no BMRB 2488 . "cytochrome c" . . . . . 100.00 112 98.21 98.21 1.24e-73 . . . . 2489 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c' common 2489 1 'isozyme 2' variant 2489 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 -8 ALA . 2489 1 2 -7 LYS . 2489 1 3 -6 GLU . 2489 1 4 -5 SER . 2489 1 5 -4 THR . 2489 1 6 -3 GLY . 2489 1 7 -2 PHE . 2489 1 8 -1 LYS . 2489 1 9 0 PRO . 2489 1 10 1 GLY . 2489 1 11 2 SER . 2489 1 12 3 ALA . 2489 1 13 4 LYS . 2489 1 14 5 LYS . 2489 1 15 6 GLY . 2489 1 16 7 ALA . 2489 1 17 8 THR . 2489 1 18 9 LEU . 2489 1 19 10 PHE . 2489 1 20 11 LYS . 2489 1 21 12 LYS . 2489 1 22 13 ARG . 2489 1 23 14 C_heme_c . 2489 1 24 15 GLN . 2489 1 25 16 GLN . 2489 1 26 17 C_heme_c . 2489 1 27 18 HIS . 2489 1 28 19 THR . 2489 1 29 20 ILE . 2489 1 30 21 GLU . 2489 1 31 22 GLU . 2489 1 32 23 GLY . 2489 1 33 24 GLY . 2489 1 34 25 PRO . 2489 1 35 26 ASN . 2489 1 36 27 LYS . 2489 1 37 28 VAL . 2489 1 38 29 GLY . 2489 1 39 30 PRO . 2489 1 40 31 ASN . 2489 1 41 32 LEU . 2489 1 42 33 HIS . 2489 1 43 34 GLY . 2489 1 44 35 ILE . 2489 1 45 36 PHE . 2489 1 46 37 GLY . 2489 1 47 38 ARG . 2489 1 48 39 HIS . 2489 1 49 40 SER . 2489 1 50 41 GLY . 2489 1 51 42 GLN . 2489 1 52 43 VAL . 2489 1 53 44 LYS . 2489 1 54 45 GLY . 2489 1 55 46 TYR . 2489 1 56 47 SER . 2489 1 57 48 TYR . 2489 1 58 49 TYR . 2489 1 59 50 THR . 2489 1 60 51 ALA . 2489 1 61 52 ASN . 2489 1 62 53 ILE . 2489 1 63 54 ASN . 2489 1 64 55 LYS . 2489 1 65 56 ASN . 2489 1 66 57 VAL . 2489 1 67 58 LYS . 2489 1 68 59 TRP . 2489 1 69 60 ASP . 2489 1 70 61 GLU . 2489 1 71 62 ASP . 2489 1 72 63 SER . 2489 1 73 64 MET . 2489 1 74 65 SER . 2489 1 75 66 GLU . 2489 1 76 67 TYR . 2489 1 77 68 LEU . 2489 1 78 69 THR . 2489 1 79 70 ASN . 2489 1 80 71 PRO . 2489 1 81 72 LYS . 2489 1 82 73 LYS . 2489 1 83 74 TYR . 2489 1 84 75 ILE . 2489 1 85 76 PRO . 2489 1 86 77 GLY . 2489 1 87 78 THR . 2489 1 88 79 LYS . 2489 1 89 80 MET . 2489 1 90 81 ALA . 2489 1 91 82 PHE . 2489 1 92 83 ALA . 2489 1 93 84 GLY . 2489 1 94 85 LEU . 2489 1 95 86 LYS . 2489 1 96 87 LYS . 2489 1 97 88 GLU . 2489 1 98 89 LYS . 2489 1 99 90 ASP . 2489 1 100 91 ARG . 2489 1 101 92 ASN . 2489 1 102 93 ASP . 2489 1 103 94 LEU . 2489 1 104 95 ILE . 2489 1 105 96 THR . 2489 1 106 97 TYR . 2489 1 107 98 MET . 2489 1 108 99 THR . 2489 1 109 100 LYS . 2489 1 110 101 ALA . 2489 1 111 102 ALA . 2489 1 112 103 LYS . 2489 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 . ALA 1 1 2489 1 . LYS 2 2 2489 1 . GLU 3 3 2489 1 . SER 4 4 2489 1 . THR 5 5 2489 1 . GLY 6 6 2489 1 . PHE 7 7 2489 1 . LYS 8 8 2489 1 . PRO 9 9 2489 1 . GLY 10 10 2489 1 . SER 11 11 2489 1 . ALA 12 12 2489 1 . LYS 13 13 2489 1 . LYS 14 14 2489 1 . GLY 15 15 2489 1 . ALA 16 16 2489 1 . THR 17 17 2489 1 . LEU 18 18 2489 1 . PHE 19 19 2489 1 . LYS 20 20 2489 1 . LYS 21 21 2489 1 . ARG 22 22 2489 1 . C_heme_c 23 23 2489 1 . GLN 24 24 2489 1 . GLN 25 25 2489 1 . C_heme_c 26 26 2489 1 . HIS 27 27 2489 1 . THR 28 28 2489 1 . ILE 29 29 2489 1 . GLU 30 30 2489 1 . GLU 31 31 2489 1 . GLY 32 32 2489 1 . GLY 33 33 2489 1 . PRO 34 34 2489 1 . ASN 35 35 2489 1 . LYS 36 36 2489 1 . VAL 37 37 2489 1 . GLY 38 38 2489 1 . PRO 39 39 2489 1 . ASN 40 40 2489 1 . LEU 41 41 2489 1 . HIS 42 42 2489 1 . GLY 43 43 2489 1 . ILE 44 44 2489 1 . PHE 45 45 2489 1 . GLY 46 46 2489 1 . ARG 47 47 2489 1 . HIS 48 48 2489 1 . SER 49 49 2489 1 . GLY 50 50 2489 1 . GLN 51 51 2489 1 . VAL 52 52 2489 1 . LYS 53 53 2489 1 . GLY 54 54 2489 1 . TYR 55 55 2489 1 . SER 56 56 2489 1 . TYR 57 57 2489 1 . TYR 58 58 2489 1 . THR 59 59 2489 1 . ALA 60 60 2489 1 . ASN 61 61 2489 1 . ILE 62 62 2489 1 . ASN 63 63 2489 1 . LYS 64 64 2489 1 . ASN 65 65 2489 1 . VAL 66 66 2489 1 . LYS 67 67 2489 1 . TRP 68 68 2489 1 . ASP 69 69 2489 1 . GLU 70 70 2489 1 . ASP 71 71 2489 1 . SER 72 72 2489 1 . MET 73 73 2489 1 . SER 74 74 2489 1 . GLU 75 75 2489 1 . TYR 76 76 2489 1 . LEU 77 77 2489 1 . THR 78 78 2489 1 . ASN 79 79 2489 1 . PRO 80 80 2489 1 . LYS 81 81 2489 1 . LYS 82 82 2489 1 . TYR 83 83 2489 1 . ILE 84 84 2489 1 . PRO 85 85 2489 1 . GLY 86 86 2489 1 . THR 87 87 2489 1 . LYS 88 88 2489 1 . MET 89 89 2489 1 . ALA 90 90 2489 1 . PHE 91 91 2489 1 . ALA 92 92 2489 1 . GLY 93 93 2489 1 . LEU 94 94 2489 1 . LYS 95 95 2489 1 . LYS 96 96 2489 1 . GLU 97 97 2489 1 . LYS 98 98 2489 1 . ASP 99 99 2489 1 . ARG 100 100 2489 1 . ASN 101 101 2489 1 . ASP 102 102 2489 1 . LEU 103 103 2489 1 . ILE 104 104 2489 1 . THR 105 105 2489 1 . TYR 106 106 2489 1 . MET 107 107 2489 1 . THR 108 108 2489 1 . LYS 109 109 2489 1 . ALA 110 110 2489 1 . ALA 111 111 2489 1 . LYS 112 112 2489 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 2489 _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 $cytochrome_c . 4932 organism . 'Saccharomyces cerevisiae' yeast . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 2489 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 2489 _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 $cytochrome_c . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_C_heme_c _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode C_heme_c _Chem_comp.Entry_ID 2489 _Chem_comp.ID C_heme_c _Chem_comp.Provenance . _Chem_comp.Name 'L-cysteine-Sg-heme c' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'L-cysteine-Sg-heme c' common 2489 C_heme_c C_heme_c abbreviation 2489 C_heme_c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2489 _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 2489 _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 6.9 . na 2489 1 temperature 312 . K 2489 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 2489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2489 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2489 1 stop_ 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 2489 _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 . HOD . . . . . ppm 4.63 . . . . . . 1 $entry_citation . . 1 $entry_citation 2489 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 2489 _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 . 2489 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 27 27 HIS HA H 1 8.9 . . 1 . . . . . 18 HIS HA 2489 1 2 . 1 1 27 27 HIS HB2 H 1 8.7 . . 1 . . . . . 18 HIS HB2 2489 1 3 . 1 1 27 27 HIS HB3 H 1 8.7 . . 1 . . . . . 18 HIS HB3 2489 1 stop_ save_