data_25440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25440 _Entry.Title ; 1H and 113Cd chemical shift assignments for the cysteins and metals of Bud31p Cd3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-19 _Entry.Accession_date 2015-01-19 _Entry.Last_release_date 2016-02-18 _Entry.Original_release_date 2016-02-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Anne-Marie 'van Roon' . M. . . 25440 2 Ji-Chun Yang . . . . 25440 3 Daniel Mathieu . . . . 25440 4 Wolfgang Bermel . . . . 25440 5 Kiyoshi Nagai . . . . 25440 6 David Neuhaus . . . . 25440 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25440 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'splicing protein' . 25440 'zinc cluster' . 25440 'zinc finger' . 25440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '113Cd chemical shifts' 6 25440 '1H chemical shifts' 49 25440 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 . . 2016-10-07 2015-01-19 update author 'update entry title' 25440 2 . . 2016-02-18 2015-01-19 update BMRB 'update entry citation' 25440 1 . . 2015-03-09 2015-01-19 original author 'original release' 25440 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 25439 'Bud31p protein' 25440 PDB 2MY1 'Bud31p protein' 25440 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25440 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25703931 _Citation.Full_citation . _Citation.Title ; 113 Cd NMR Experiments Reveal an Unusual Metal Cluster in the Solution Structure of the Yeast Splicing Protein Bud31p ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 16 _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 4861 _Citation.Page_last 4864 _Citation.Year 2015 _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 Anne-Marie 'van Roon' . M. . . 25440 1 2 Ji-Chun Yang . . . . 25440 1 3 Daniel Mathieu . . . . 25440 1 4 Wolfgang Bermel . . . . 25440 1 5 Kiyoshi Nagai . . . . 25440 1 6 David Neuhaus . . . . 25440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25440 _Assembly.ID 1 _Assembly.Name 'Bud31p protein' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 . _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 'Bud31p polypeptide' 1 $Bud31p_polypeptide A . yes native no no . . . 25440 1 2 'Cadmium 1' 2 $entity_CD B . no na no no . . . 25440 1 3 'Cadmium 2' 2 $entity_CD B . no na no no . . . 25440 1 4 'Cadmium 3' 2 $entity_CD B . no na no no . . . 25440 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 106 106 SG . 2 Cd1 2 CD 1 1 CD 1 'Bud31p polypeptide' 104 CYS SG 2 Cd1 1000 1000 Cd 25440 1 2 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 107 107 SG . 2 Cd1 2 CD 1 1 CD 1 'Bud31p polypeptide' 105 CYS SG 2 Cd1 1000 1000 Cd 25440 1 3 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 110 110 SG . 2 Cd1 2 CD 1 1 CD 1 'Bud31p polypeptide' 108 CYS SG 2 Cd1 1000 1000 Cd 25440 1 4 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 150 150 SG . 2 Cd1 2 CD 1 1 CD 1 'Bud31p polypeptide' 148 CYS SG 2 Cd1 1000 1000 Cd 25440 1 5 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 110 110 SG . 3 Cd2 2 CD 1 1 CD 1 'Bud31p polypeptide' 108 CYS SG 3 Cd2 1001 1001 Cd 25440 1 6 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 122 122 SG . 3 Cd2 2 CD 1 1 CD 1 'Bud31p polypeptide' 120 CYS SG 3 Cd2 1001 1001 Cd 25440 1 7 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 124 124 SG . 3 Cd2 2 CD 1 1 CD 1 'Bud31p polypeptide' 122 CYS SG 3 Cd2 1001 1001 Cd 25440 1 8 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 150 150 SG . 3 Cd2 2 CD 1 1 CD 1 'Bud31p polypeptide' 148 CYS SG 3 Cd2 1001 1001 Cd 25440 1 9 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 106 106 SG . 4 Cd3 2 CD 1 1 CD 1 'Bud31p polypeptide' 104 CYS SG 4 Cd3 1002 1002 Cd 25440 1 10 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 124 124 SG . 4 Cd3 2 CD 1 1 CD 1 'Bud31p polypeptide' 122 CYS SG 4 Cd3 1002 1002 Cd 25440 1 11 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 152 152 SG . 4 Cd3 2 CD 1 1 CD 1 'Bud31p polypeptide' 150 CYS SG 4 Cd3 1002 1002 Cd 25440 1 12 'metal coordination' single . 1 'Bud31p polypeptide' 1 CYS 155 155 SG . 4 Cd3 2 CD 1 1 CD 1 'Bud31p polypeptide' 153 CYS SG 4 Cd3 1002 1002 Cd 25440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bud31p_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode Bud31p_polypeptide _Entity.Entry_ID 25440 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Bud31p_polypeptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGSPRIKTRRSKPAPDGFEK IKPTLTDFEIQLRDAQKDKS SKLAAKSNEQLWEIMQLHHQ RSRYIYTLYYKRKAISKDLY DWLIKEKYADKLLIAKWRKT GYEKLCCLRCIQKNETNNGS TCICRVPRAQLEEEARKKGT QVSFHQCVHCGCRGCASTD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'First 3 residues are a cloning artefact and should be numbered Gly(-1), Gly(0), Ser (1); the first natural residue is Pro 2.' _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 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18554.609 _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 -1 GLY . 25440 1 2 0 GLY . 25440 1 3 1 SER . 25440 1 4 2 PRO . 25440 1 5 3 ARG . 25440 1 6 4 ILE . 25440 1 7 5 LYS . 25440 1 8 6 THR . 25440 1 9 7 ARG . 25440 1 10 8 ARG . 25440 1 11 9 SER . 25440 1 12 10 LYS . 25440 1 13 11 PRO . 25440 1 14 12 ALA . 25440 1 15 13 PRO . 25440 1 16 14 ASP . 25440 1 17 15 GLY . 25440 1 18 16 PHE . 25440 1 19 17 GLU . 25440 1 20 18 LYS . 25440 1 21 19 ILE . 25440 1 22 20 LYS . 25440 1 23 21 PRO . 25440 1 24 22 THR . 25440 1 25 23 LEU . 25440 1 26 24 THR . 25440 1 27 25 ASP . 25440 1 28 26 PHE . 25440 1 29 27 GLU . 25440 1 30 28 ILE . 25440 1 31 29 GLN . 25440 1 32 30 LEU . 25440 1 33 31 ARG . 25440 1 34 32 ASP . 25440 1 35 33 ALA . 25440 1 36 34 GLN . 25440 1 37 35 LYS . 25440 1 38 36 ASP . 25440 1 39 37 LYS . 25440 1 40 38 SER . 25440 1 41 39 SER . 25440 1 42 40 LYS . 25440 1 43 41 LEU . 25440 1 44 42 ALA . 25440 1 45 43 ALA . 25440 1 46 44 LYS . 25440 1 47 45 SER . 25440 1 48 46 ASN . 25440 1 49 47 GLU . 25440 1 50 48 GLN . 25440 1 51 49 LEU . 25440 1 52 50 TRP . 25440 1 53 51 GLU . 25440 1 54 52 ILE . 25440 1 55 53 MET . 25440 1 56 54 GLN . 25440 1 57 55 LEU . 25440 1 58 56 HIS . 25440 1 59 57 HIS . 25440 1 60 58 GLN . 25440 1 61 59 ARG . 25440 1 62 60 SER . 25440 1 63 61 ARG . 25440 1 64 62 TYR . 25440 1 65 63 ILE . 25440 1 66 64 TYR . 25440 1 67 65 THR . 25440 1 68 66 LEU . 25440 1 69 67 TYR . 25440 1 70 68 TYR . 25440 1 71 69 LYS . 25440 1 72 70 ARG . 25440 1 73 71 LYS . 25440 1 74 72 ALA . 25440 1 75 73 ILE . 25440 1 76 74 SER . 25440 1 77 75 LYS . 25440 1 78 76 ASP . 25440 1 79 77 LEU . 25440 1 80 78 TYR . 25440 1 81 79 ASP . 25440 1 82 80 TRP . 25440 1 83 81 LEU . 25440 1 84 82 ILE . 25440 1 85 83 LYS . 25440 1 86 84 GLU . 25440 1 87 85 LYS . 25440 1 88 86 TYR . 25440 1 89 87 ALA . 25440 1 90 88 ASP . 25440 1 91 89 LYS . 25440 1 92 90 LEU . 25440 1 93 91 LEU . 25440 1 94 92 ILE . 25440 1 95 93 ALA . 25440 1 96 94 LYS . 25440 1 97 95 TRP . 25440 1 98 96 ARG . 25440 1 99 97 LYS . 25440 1 100 98 THR . 25440 1 101 99 GLY . 25440 1 102 100 TYR . 25440 1 103 101 GLU . 25440 1 104 102 LYS . 25440 1 105 103 LEU . 25440 1 106 104 CYS . 25440 1 107 105 CYS . 25440 1 108 106 LEU . 25440 1 109 107 ARG . 25440 1 110 108 CYS . 25440 1 111 109 ILE . 25440 1 112 110 GLN . 25440 1 113 111 LYS . 25440 1 114 112 ASN . 25440 1 115 113 GLU . 25440 1 116 114 THR . 25440 1 117 115 ASN . 25440 1 118 116 ASN . 25440 1 119 117 GLY . 25440 1 120 118 SER . 25440 1 121 119 THR . 25440 1 122 120 CYS . 25440 1 123 121 ILE . 25440 1 124 122 CYS . 25440 1 125 123 ARG . 25440 1 126 124 VAL . 25440 1 127 125 PRO . 25440 1 128 126 ARG . 25440 1 129 127 ALA . 25440 1 130 128 GLN . 25440 1 131 129 LEU . 25440 1 132 130 GLU . 25440 1 133 131 GLU . 25440 1 134 132 GLU . 25440 1 135 133 ALA . 25440 1 136 134 ARG . 25440 1 137 135 LYS . 25440 1 138 136 LYS . 25440 1 139 137 GLY . 25440 1 140 138 THR . 25440 1 141 139 GLN . 25440 1 142 140 VAL . 25440 1 143 141 SER . 25440 1 144 142 PHE . 25440 1 145 143 HIS . 25440 1 146 144 GLN . 25440 1 147 145 CYS . 25440 1 148 146 VAL . 25440 1 149 147 HIS . 25440 1 150 148 CYS . 25440 1 151 149 GLY . 25440 1 152 150 CYS . 25440 1 153 151 ARG . 25440 1 154 152 GLY . 25440 1 155 153 CYS . 25440 1 156 154 ALA . 25440 1 157 155 SER . 25440 1 158 156 THR . 25440 1 159 157 ASP . 25440 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 25440 1 . GLY 2 2 25440 1 . SER 3 3 25440 1 . PRO 4 4 25440 1 . ARG 5 5 25440 1 . ILE 6 6 25440 1 . LYS 7 7 25440 1 . THR 8 8 25440 1 . ARG 9 9 25440 1 . ARG 10 10 25440 1 . SER 11 11 25440 1 . LYS 12 12 25440 1 . PRO 13 13 25440 1 . ALA 14 14 25440 1 . PRO 15 15 25440 1 . ASP 16 16 25440 1 . GLY 17 17 25440 1 . PHE 18 18 25440 1 . GLU 19 19 25440 1 . LYS 20 20 25440 1 . ILE 21 21 25440 1 . LYS 22 22 25440 1 . PRO 23 23 25440 1 . THR 24 24 25440 1 . LEU 25 25 25440 1 . THR 26 26 25440 1 . ASP 27 27 25440 1 . PHE 28 28 25440 1 . GLU 29 29 25440 1 . ILE 30 30 25440 1 . GLN 31 31 25440 1 . LEU 32 32 25440 1 . ARG 33 33 25440 1 . ASP 34 34 25440 1 . ALA 35 35 25440 1 . GLN 36 36 25440 1 . LYS 37 37 25440 1 . ASP 38 38 25440 1 . LYS 39 39 25440 1 . SER 40 40 25440 1 . SER 41 41 25440 1 . LYS 42 42 25440 1 . LEU 43 43 25440 1 . ALA 44 44 25440 1 . ALA 45 45 25440 1 . LYS 46 46 25440 1 . SER 47 47 25440 1 . ASN 48 48 25440 1 . GLU 49 49 25440 1 . GLN 50 50 25440 1 . LEU 51 51 25440 1 . TRP 52 52 25440 1 . GLU 53 53 25440 1 . ILE 54 54 25440 1 . MET 55 55 25440 1 . GLN 56 56 25440 1 . LEU 57 57 25440 1 . HIS 58 58 25440 1 . HIS 59 59 25440 1 . GLN 60 60 25440 1 . ARG 61 61 25440 1 . SER 62 62 25440 1 . ARG 63 63 25440 1 . TYR 64 64 25440 1 . ILE 65 65 25440 1 . TYR 66 66 25440 1 . THR 67 67 25440 1 . LEU 68 68 25440 1 . TYR 69 69 25440 1 . TYR 70 70 25440 1 . LYS 71 71 25440 1 . ARG 72 72 25440 1 . LYS 73 73 25440 1 . ALA 74 74 25440 1 . ILE 75 75 25440 1 . SER 76 76 25440 1 . LYS 77 77 25440 1 . ASP 78 78 25440 1 . LEU 79 79 25440 1 . TYR 80 80 25440 1 . ASP 81 81 25440 1 . TRP 82 82 25440 1 . LEU 83 83 25440 1 . ILE 84 84 25440 1 . LYS 85 85 25440 1 . GLU 86 86 25440 1 . LYS 87 87 25440 1 . TYR 88 88 25440 1 . ALA 89 89 25440 1 . ASP 90 90 25440 1 . LYS 91 91 25440 1 . LEU 92 92 25440 1 . LEU 93 93 25440 1 . ILE 94 94 25440 1 . ALA 95 95 25440 1 . LYS 96 96 25440 1 . TRP 97 97 25440 1 . ARG 98 98 25440 1 . LYS 99 99 25440 1 . THR 100 100 25440 1 . GLY 101 101 25440 1 . TYR 102 102 25440 1 . GLU 103 103 25440 1 . LYS 104 104 25440 1 . LEU 105 105 25440 1 . CYS 106 106 25440 1 . CYS 107 107 25440 1 . LEU 108 108 25440 1 . ARG 109 109 25440 1 . CYS 110 110 25440 1 . ILE 111 111 25440 1 . GLN 112 112 25440 1 . LYS 113 113 25440 1 . ASN 114 114 25440 1 . GLU 115 115 25440 1 . THR 116 116 25440 1 . ASN 117 117 25440 1 . ASN 118 118 25440 1 . GLY 119 119 25440 1 . SER 120 120 25440 1 . THR 121 121 25440 1 . CYS 122 122 25440 1 . ILE 123 123 25440 1 . CYS 124 124 25440 1 . ARG 125 125 25440 1 . VAL 126 126 25440 1 . PRO 127 127 25440 1 . ARG 128 128 25440 1 . ALA 129 129 25440 1 . GLN 130 130 25440 1 . LEU 131 131 25440 1 . GLU 132 132 25440 1 . GLU 133 133 25440 1 . GLU 134 134 25440 1 . ALA 135 135 25440 1 . ARG 136 136 25440 1 . LYS 137 137 25440 1 . LYS 138 138 25440 1 . GLY 139 139 25440 1 . THR 140 140 25440 1 . GLN 141 141 25440 1 . VAL 142 142 25440 1 . SER 143 143 25440 1 . PHE 144 144 25440 1 . HIS 145 145 25440 1 . GLN 146 146 25440 1 . CYS 147 147 25440 1 . VAL 148 148 25440 1 . HIS 149 149 25440 1 . CYS 150 150 25440 1 . GLY 151 151 25440 1 . CYS 152 152 25440 1 . ARG 153 153 25440 1 . GLY 154 154 25440 1 . CYS 155 155 25440 1 . ALA 156 156 25440 1 . SER 157 157 25440 1 . THR 158 158 25440 1 . ASP 159 159 25440 1 stop_ save_ save_entity_CD _Entity.Sf_category entity _Entity.Sf_framecode entity_CD _Entity.Entry_ID 25440 _Entity.ID 2 _Entity.BMRB_code CD _Entity.Name 'CADMIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 CD _Entity.Nonpolymer_comp_label $chem_comp_CD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 112.411 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CADMIUM ION' BMRB 25440 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CADMIUM ION' BMRB 25440 2 CD 'Three letter code' 25440 2 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 1 CD $chem_comp_CD 25440 2 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 25440 _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 $Bud31p_polypeptide . 4932 organism . 'Saccharomyces cerevisiae' "Baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . BUD31 . 25440 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 25440 _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 $Bud31p_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'RIL CodonPlus' . . . . pRK172 . . ; Protein Was Expressed As an N Terminal Glutathione S Transferase Fusion Protein ; 25440 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CD _Chem_comp.Entry_ID 25440 _Chem_comp.ID CD _Chem_comp.Provenance PDB _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CD _Chem_comp.PDB_code CD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CD _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cd/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cd _Chem_comp.Formula_weight 112.411 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cd/q+2 InChI InChI 1.03 25440 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 25440 CD [Cd++] SMILES CACTVS 3.341 25440 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 25440 CD [Cd+2] SMILES ACDLabs 10.04 25440 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 25440 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25440 CD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID cadmium 'SYSTEMATIC NAME' ACDLabs 10.04 25440 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25440 CD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CD CD CD CD . CD . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25440 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25440 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Bud31p (113Cd)3' 'natural abundance' . . 1 $Bud31p_polypeptide . . 2.6 . . mM . . . . 25440 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25440 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25440 1 4 DTT [U-2H] . . . . . . 5 . . mM . . . . 25440 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25440 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 25440 _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' 0.27 . M 25440 1 pH 6.5 . pH 25440 1 pressure 1 . atm 25440 1 temperature 298 . K 25440 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25440 _Sample_condition_list.ID 2 _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' 0.27 . M 25440 2 pH 6.5 . pH 25440 2 pressure 1 . atm 25440 2 temperature 308 . K 25440 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25440 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25440 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25440 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25440 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25440 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25440 2 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 25440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance AVIII' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25440 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance AVIII' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25440 _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 Bruker 'Avance AVIII' . 850 . . . 25440 1 2 spectrometer_2 Bruker 'Avance AVIII' . 500 . . . 25440 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 25440 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25440 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25440 1 3 '2D 113Cd-113Cd COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25440 1 4 '2D 113Cd-1H HSQC NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25440 1 5 '2D 113Cd-1H HMQC-RELAY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25440 1 6 '2D 1H-13C HSQC aliphatic (natural abundance)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25440 1 7 '2D 1H-13C HSQC aliphatic (natural abundance)' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25440 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 25440 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '113Cd chemical shifts' 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 Cd 113 TSP 'methyl protons' . . . . ppm 0 external indirect 0.222819519 'separate tube (no insert) similar to the experimental sample tube' . . . . 25440 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . none . 25440 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 25440 _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-1H TOCSY' . . . 25440 1 2 '2D 1H-1H NOESY' . . . 25440 1 3 '2D 113Cd-113Cd COSY' . . . 25440 1 4 '2D 113Cd-1H HSQC NOESY' . . . 25440 1 6 '2D 1H-13C HSQC aliphatic (natural abundance)' . . . 25440 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 1 106 106 CYS HA H 1 4.483 0.020 . 1 . . . . 104 CYS HA . 25440 1 2 . 1 1 106 106 CYS HB2 H 1 3.337 0.020 . 1 . . . . 104 CYS HB2 . 25440 1 3 . 1 1 106 106 CYS HB3 H 1 3.134 0.020 . 1 . . . . 104 CYS HB3 . 25440 1 4 . 1 1 107 107 CYS HA H 1 4.795 0.020 . 1 . . . . 105 CYS HA . 25440 1 5 . 1 1 107 107 CYS HB2 H 1 2.765 0.020 . 2 . . . . 105 CYS HB2 . 25440 1 6 . 1 1 107 107 CYS HB3 H 1 2.861 0.020 . 2 . . . . 105 CYS HB3 . 25440 1 7 . 1 1 110 110 CYS HA H 1 4.139 0.020 . 1 . . . . 108 CYS HA . 25440 1 8 . 1 1 110 110 CYS HB2 H 1 3.086 0.020 . 1 . . . . 108 CYS HB2 . 25440 1 9 . 1 1 110 110 CYS HB3 H 1 2.651 0.020 . 1 . . . . 108 CYS HB3 . 25440 1 10 . 1 1 122 122 CYS HA H 1 4.190 0.020 . 1 . . . . 120 CYS HA . 25440 1 11 . 1 1 122 122 CYS HB2 H 1 3.310 0.020 . 1 . . . . 120 CYS HB2 . 25440 1 12 . 1 1 122 122 CYS HB3 H 1 3.170 0.020 . 1 . . . . 120 CYS HB3 . 25440 1 13 . 1 1 124 124 CYS HA H 1 4.207 0.020 . 1 . . . . 122 CYS HA . 25440 1 14 . 1 1 124 124 CYS HB2 H 1 3.707 0.020 . 1 . . . . 122 CYS HB2 . 25440 1 15 . 1 1 124 124 CYS HB3 H 1 2.982 0.020 . 1 . . . . 122 CYS HB3 . 25440 1 16 . 1 1 147 147 CYS HA H 1 4.936 0.020 . 1 . . . . 145 CYS HA . 25440 1 17 . 1 1 147 147 CYS HB2 H 1 3.478 0.020 . 1 . . . . 145 CYS HB2 . 25440 1 18 . 1 1 147 147 CYS HB3 H 1 3.084 0.020 . 1 . . . . 145 CYS HB3 . 25440 1 19 . 1 1 150 150 CYS HA H 1 4.797 0.020 . 1 . . . . 148 CYS HA . 25440 1 20 . 1 1 150 150 CYS HB2 H 1 3.236 0.020 . 1 . . . . 148 CYS HB2 . 25440 1 21 . 1 1 150 150 CYS HB3 H 1 2.638 0.020 . 1 . . . . 148 CYS HB3 . 25440 1 22 . 1 1 152 152 CYS HA H 1 3.897 0.020 . 1 . . . . 150 CYS HA . 25440 1 23 . 1 1 152 152 CYS HB2 H 1 3.403 0.020 . 1 . . . . 150 CYS HB2 . 25440 1 24 . 1 1 152 152 CYS HB3 H 1 3.167 0.020 . 1 . . . . 150 CYS HB3 . 25440 1 25 . 1 1 155 155 CYS HA H 1 4.880 0.020 . 1 . . . . 153 CYS HA . 25440 1 26 . 1 1 155 155 CYS HB2 H 1 3.506 0.020 . 1 . . . . 153 CYS HB2 . 25440 1 27 . 1 1 155 155 CYS HB3 H 1 2.338 0.020 . 1 . . . . 153 CYS HB3 . 25440 1 28 . 2 2 1 1 CD Cd Cd 113 33.826 0.100 . 1 . . . . 1000 CD Cd . 25440 1 29 . 3 2 1 1 CD Cd Cd 113 41.727 0.100 . 1 . . . . 1001 CD Cd . 25440 1 30 . 4 2 1 1 CD Cd Cd 113 58.415 0.100 . 1 . . . . 1002 CD Cd . 25440 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25440 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 5 '2D 113Cd-1H HMQC-RELAY' . . . 25440 2 7 '2D 1H-13C HSQC aliphatic (natural abundance)' . . . 25440 2 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 1 106 106 CYS HB2 H 1 3.340 0.020 . 1 . . . . 104 CYS HB2 . 25440 2 2 . 1 1 106 106 CYS HB3 H 1 3.148 0.020 . 1 . . . . 104 CYS HB3 . 25440 2 3 . 1 1 107 107 CYS HB2 H 1 2.745 0.020 . 2 . . . . 105 CYS HB2 . 25440 2 4 . 1 1 110 110 CYS HA H 1 4.136 0.020 . 1 . . . . 108 CYS HA . 25440 2 5 . 1 1 110 110 CYS HB2 H 1 3.083 0.020 . 1 . . . . 108 CYS HB2 . 25440 2 6 . 1 1 110 110 CYS HB3 H 1 2.646 0.020 . 1 . . . . 108 CYS HB3 . 25440 2 7 . 1 1 122 122 CYS HB2 H 1 3.298 0.020 . 1 . . . . 120 CYS HB2 . 25440 2 8 . 1 1 122 122 CYS HB3 H 1 3.185 0.020 . 1 . . . . 120 CYS HB3 . 25440 2 9 . 1 1 124 124 CYS HA H 1 4.202 0.020 . 1 . . . . 122 CYS HA . 25440 2 10 . 1 1 124 124 CYS HB2 H 1 3.715 0.020 . 1 . . . . 122 CYS HB2 . 25440 2 11 . 1 1 124 124 CYS HB3 H 1 2.977 0.020 . 1 . . . . 122 CYS HB3 . 25440 2 12 . 1 1 147 147 CYS HA H 1 4.927 0.020 . 1 . . . . 145 CYS HA . 25440 2 13 . 1 1 147 147 CYS HB2 H 1 3.477 0.020 . 1 . . . . 145 CYS HB2 . 25440 2 14 . 1 1 147 147 CYS HB3 H 1 3.093 0.020 . 1 . . . . 145 CYS HB3 . 25440 2 15 . 1 1 150 150 CYS HA H 1 4.781 0.020 . 1 . . . . 148 CYS HA . 25440 2 16 . 1 1 150 150 CYS HB2 H 1 3.232 0.020 . 1 . . . . 148 CYS HB2 . 25440 2 17 . 1 1 150 150 CYS HB3 H 1 2.626 0.020 . 1 . . . . 148 CYS HB3 . 25440 2 18 . 1 1 152 152 CYS HA H 1 3.877 0.020 . 1 . . . . 150 CYS HA . 25440 2 19 . 1 1 152 152 CYS HB2 H 1 3.418 0.020 . 1 . . . . 150 CYS HB2 . 25440 2 20 . 1 1 155 155 CYS HA H 1 4.874 0.020 . 1 . . . . 153 CYS HA . 25440 2 21 . 1 1 155 155 CYS HB2 H 1 3.503 0.020 . 1 . . . . 153 CYS HB2 . 25440 2 22 . 1 1 155 155 CYS HB3 H 1 2.338 0.020 . 1 . . . . 153 CYS HB3 . 25440 2 23 . 2 2 1 1 CD Cd Cd 113 33.517 0.100 . 1 . . . . 1000 CD Cd . 25440 2 24 . 3 2 1 1 CD Cd Cd 113 39.143 0.100 . 1 . . . . 1001 CD Cd . 25440 2 25 . 4 2 1 1 CD Cd Cd 113 56.389 0.100 . 1 . . . . 1002 CD Cd . 25440 2 stop_ save_