data_126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Some structural features of the iron-uptake regulation protein ; _BMRB_accession_number 126 _BMRB_flat_file_name bmr126.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saito Takeshi . . 2 Wormald M. R. . 3 Williams Robert J.P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 201 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Saito, Takeshi, Wormald, M.R., Williams, Robert J. P., "Some structural features of the iron-uptake regulation protein," Eur. J. Biochem. 197, 29-38 (1991). ; _Citation_title 'Some structural features of the iron-uptake regulation protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saito Takeshi . . 2 Wormald M. R. . 3 Williams Robert J.P. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 197 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29 _Page_last 38 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_iron-uptake_regulation_protein_(Fur) _Saveframe_category molecular_system _Mol_system_name 'iron-uptake regulation protein (Fur)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'iron-uptake regulation protein (Fur)' $iron-uptake_regulation_protein_(Fur) stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_iron-uptake_regulation_protein_(Fur) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'iron-uptake regulation protein (Fur)' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXNHHXSAXDLYX XXXXXXXXXXLATVYXVLXQ FXXXXIVTXHXFEGGXSVFX LTXXHXHDHLXXXXXXXXXE FSDDSXXXXXXEIAAKHXIX LTNHSLYXYGHCAXXXXXXX XHAH ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 X 6 X 7 X 8 X 9 X 10 X 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 X 19 X 20 X 21 X 22 X 23 X 24 X 25 X 26 X 27 X 28 X 29 X 30 ASN 31 HIS 32 HIS 33 X 34 SER 35 ALA 36 X 37 ASP 38 LEU 39 TYR 40 X 41 X 42 X 43 X 44 X 45 X 46 X 47 X 48 X 49 X 50 X 51 LEU 52 ALA 53 THR 54 VAL 55 TYR 56 X 57 VAL 58 LEU 59 X 60 GLN 61 PHE 62 X 63 X 64 X 65 X 66 ILE 67 VAL 68 THR 69 X 70 HIS 71 X 72 PHE 73 GLU 74 GLY 75 GLY 76 X 77 SER 78 VAL 79 PHE 80 X 81 LEU 82 THR 83 X 84 X 85 HIS 86 X 87 HIS 88 ASP 89 HIS 90 LEU 91 X 92 X 93 X 94 X 95 X 96 X 97 X 98 X 99 X 100 GLU 101 PHE 102 SER 103 ASP 104 ASP 105 SER 106 X 107 X 108 X 109 X 110 X 111 X 112 GLU 113 ILE 114 ALA 115 ALA 116 LYS 117 HIS 118 X 119 ILE 120 X 121 LEU 122 THR 123 ASN 124 HIS 125 SER 126 LEU 127 TYR 128 X 129 TYR 130 GLY 131 HIS 132 CYS 133 ALA 134 X 135 X 136 X 137 X 138 X 139 X 140 X 141 X 142 HIS 143 ALA 144 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2005-12-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $iron-uptake_regulation_protein_(Fur) 'E. coli' 562 Eubacteria . Escherichia coli K12 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $iron-uptake_regulation_protein_(Fur) 'not available' . Escherichia coli JR845 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.4 . na temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'iron-uptake regulation protein (Fur)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 30 ASN HA H 3.72 . 1 2 . 30 ASN HB2 H 2.02 . 2 3 . 30 ASN HB3 H 2.4 . 2 4 . 31 HIS HB2 H 3.47 . 2 5 . 31 HIS HB3 H 3.22 . 2 6 . 34 SER HA H 4.83 . 1 7 . 34 SER HB2 H 3.54 . 2 8 . 34 SER HB3 H 3.83 . 2 9 . 35 ALA HA H 4.51 . 1 10 . 35 ALA HB H 1.17 . 1 11 . 37 ASP HA H 4.03 . 1 12 . 37 ASP HB2 H 2.58 . 2 13 . 37 ASP HB3 H 3.1 . 2 14 . 38 LEU HA H 5.28 . 1 15 . 38 LEU HD1 H 1.12 . 2 16 . 38 LEU HD2 H 1.27 . 2 17 . 39 TYR H H 9.18 . 1 18 . 39 TYR HA H 4.17 . 1 19 . 39 TYR HB2 H 2.83 . 2 20 . 39 TYR HB3 H 3.17 . 2 21 . 51 LEU H H 8.96 . 1 22 . 51 LEU HA H 3.38 . 1 23 . 51 LEU HB2 H 1.34 . 2 24 . 51 LEU HB3 H 1.67 . 2 25 . 51 LEU HG H .67 . 1 26 . 51 LEU HD1 H .4 . 2 27 . 51 LEU HD2 H .48 . 2 28 . 52 ALA H H 8.16 . 1 29 . 52 ALA HA H 5.6 . 1 30 . 52 ALA HB H 1.86 . 1 31 . 53 THR H H 6.98 . 1 32 . 53 THR HA H 4.65 . 1 33 . 53 THR HB H 4.23 . 1 34 . 53 THR HG2 H 1.35 . 1 35 . 54 VAL HA H 4.02 . 1 36 . 54 VAL HB H 2.56 . 1 37 . 54 VAL HG1 H .86 . 2 38 . 54 VAL HG2 H 1.08 . 2 39 . 57 VAL HA H 3.47 . 1 40 . 57 VAL HB H 1.55 . 1 41 . 57 VAL HG1 H .09 . 2 42 . 57 VAL HG2 H .78 . 2 43 . 58 LEU HA H 4.2 . 1 44 . 58 LEU HB2 H .67 . 2 45 . 58 LEU HB3 H 1.17 . 2 46 . 58 LEU HG H .51 . 1 47 . 58 LEU HD1 H .4 . 2 48 . 58 LEU HD2 H .04 . 2 49 . 60 GLN HA H 3.65 . 1 50 . 60 GLN HB2 H .1 . 2 51 . 60 GLN HB3 H 1.43 . 2 52 . 60 GLN HG2 H 1.65 . 2 53 . 60 GLN HG3 H 1.83 . 2 54 . 61 PHE HA H 4.48 . 1 55 . 61 PHE HB2 H 2.7 . 2 56 . 61 PHE HB3 H 2.48 . 2 57 . 66 ILE HA H 3.08 . 1 58 . 66 ILE HB H 1.1 . 1 59 . 66 ILE HD1 H -.1 . 1 60 . 67 VAL HA H 3.45 . 1 61 . 67 VAL HB H 1.88 . 1 62 . 67 VAL HG1 H .91 . 2 63 . 67 VAL HG2 H 1.06 . 2 64 . 68 THR HA H 4.27 . 1 65 . 68 THR HB H 3.66 . 1 66 . 68 THR HG2 H .65 . 1 67 . 70 HIS HA H 4.97 . 1 68 . 70 HIS HB2 H 3.69 . 2 69 . 70 HIS HB3 H 2.68 . 2 70 . 73 GLU HA H 4.8 . 1 71 . 73 GLU HB2 H .9 . 2 72 . 73 GLU HB3 H 1.12 . 2 73 . 73 GLU HG2 H 1.26 . 2 74 . 73 GLU HG3 H 1.49 . 2 75 . 74 GLY HA2 H 3.65 . 2 76 . 74 GLY HA3 H 3.92 . 2 77 . 75 GLY HA2 H 3.93 . 2 78 . 75 GLY HA3 H 4.29 . 2 79 . 77 SER HA H 4.04 . 1 80 . 77 SER HB2 H 1.5 . 2 81 . 77 SER HB3 H 3.93 . 2 82 . 78 VAL HA H 3.37 . 1 83 . 78 VAL HB H 1.2 . 1 84 . 78 VAL HG1 H .43 . 2 85 . 78 VAL HG2 H .83 . 2 86 . 79 PHE H H 9.23 . 1 87 . 79 PHE HA H 3.88 . 1 88 . 79 PHE HB2 H 2.38 . 2 89 . 79 PHE HB3 H 2.2 . 2 90 . 81 LEU HA H 5.23 . 1 91 . 81 LEU HB2 H .67 . 2 92 . 81 LEU HB3 H .77 . 2 93 . 81 LEU HG H .53 . 1 94 . 81 LEU HD1 H .04 . 2 95 . 81 LEU HD2 H .09 . 2 96 . 82 THR HA H 4.35 . 1 97 . 82 THR HB H 4.1 . 1 98 . 82 THR HG2 H 1.22 . 1 99 . 87 HIS HA H 4.52 . 1 100 . 87 HIS HB2 H 3.11 . 2 101 . 87 HIS HB3 H 3 . 2 102 . 88 ASP HA H 5.02 . 1 103 . 88 ASP HB2 H 1.9 . 2 104 . 88 ASP HB3 H 2.03 . 2 105 . 90 LEU HA H 4.42 . 1 106 . 90 LEU HB2 H 1.3 . 1 107 . 90 LEU HB3 H 1.3 . 1 108 . 90 LEU HG H 1.03 . 1 109 . 90 LEU HD1 H .56 . 2 110 . 90 LEU HD2 H .72 . 2 111 . 100 GLU HA H 4.44 . 1 112 . 100 GLU HB2 H 1.3 . 2 113 . 100 GLU HB3 H 1.48 . 2 114 . 100 GLU HG2 H 1.63 . 2 115 . 100 GLU HG3 H 1.75 . 2 116 . 101 PHE HA H 4.86 . 1 117 . 101 PHE HB2 H 2.77 . 2 118 . 101 PHE HB3 H 3.28 . 2 119 . 102 SER HA H 5.06 . 1 120 . 102 SER HB2 H 2.51 . 2 121 . 102 SER HB3 H 2.65 . 2 122 . 103 ASP HA H 4.12 . 1 123 . 103 ASP HB2 H 2.01 . 2 124 . 103 ASP HB3 H 2.25 . 2 125 . 104 ASP HA H 4.26 . 1 126 . 104 ASP HB2 H 1.75 . 2 127 . 104 ASP HB3 H 1.82 . 2 128 . 105 SER HA H 5.3 . 1 129 . 105 SER HB2 H 3.38 . 2 130 . 105 SER HB3 H 3.45 . 2 131 . 112 GLU H H 9.42 . 1 132 . 112 GLU HA H 4.42 . 1 133 . 113 ILE H H 7.65 . 1 134 . 113 ILE HA H 4.58 . 1 135 . 113 ILE HB H 1.32 . 1 136 . 113 ILE HD1 H .2 . 1 137 . 114 ALA H H 8.31 . 1 138 . 114 ALA HA H 4.13 . 1 139 . 114 ALA HB H 1.31 . 1 140 . 115 ALA H H 8.18 . 1 141 . 115 ALA HA H 4.1 . 1 142 . 115 ALA HB H 1.53 . 1 143 . 116 LYS H H 7.82 . 1 144 . 116 LYS HA H 4.02 . 1 145 . 116 LYS HB2 H 1.53 . 2 146 . 116 LYS HB3 H 1.88 . 2 147 . 116 LYS HG2 H 1.03 . 1 148 . 116 LYS HG3 H 1.03 . 1 149 . 116 LYS HD2 H 1.33 . 1 150 . 116 LYS HD3 H 1.33 . 1 151 . 117 HIS HA H 4.58 . 1 152 . 117 HIS HB2 H 3.52 . 2 153 . 117 HIS HB3 H 3.75 . 2 154 . 119 ILE HA H 3.46 . 1 155 . 119 ILE HB H 1.88 . 1 156 . 119 ILE HD1 H .02 . 1 157 . 121 LEU HA H 3.56 . 1 158 . 121 LEU HD1 H .55 . 2 159 . 121 LEU HD2 H .8 . 2 160 . 122 THR H H 6.82 . 1 161 . 122 THR HA H 4.42 . 1 162 . 122 THR HB H 3.88 . 1 163 . 122 THR HG2 H 1.2 . 1 164 . 123 ASN H H 8.68 . 1 165 . 123 ASN HA H 4.08 . 1 166 . 123 ASN HB2 H 2.21 . 2 167 . 123 ASN HB3 H 2.5 . 2 168 . 124 HIS H H 9.89 . 1 169 . 124 HIS HA H 4.76 . 1 170 . 124 HIS HB2 H 3.04 . 2 171 . 124 HIS HB3 H 3.39 . 2 172 . 125 SER H H 8.1 . 1 173 . 125 SER HA H 4.97 . 1 174 . 125 SER HB2 H 3.18 . 2 175 . 125 SER HB3 H 3.36 . 2 176 . 126 LEU H H 9.58 . 1 177 . 126 LEU HA H 4.85 . 1 178 . 126 LEU HG H 1.35 . 1 179 . 126 LEU HD1 H .45 . 2 180 . 126 LEU HD2 H .68 . 2 181 . 130 GLY HA2 H 3.2 . 2 182 . 130 GLY HA3 H 4.67 . 2 183 . 131 HIS H H 9.88 . 1 184 . 131 HIS HA H 4.58 . 1 185 . 131 HIS HB2 H 3.06 . 2 186 . 131 HIS HB3 H 3.21 . 2 187 . 132 CYS H H 8.58 . 1 188 . 132 CYS HA H 4.95 . 1 189 . 132 CYS HB2 H 2.58 . 2 190 . 132 CYS HB3 H 3.1 . 2 191 . 133 ALA H H 9.4 . 1 192 . 133 ALA HA H 4.17 . 1 193 . 133 ALA HB H .88 . 1 194 . 142 HIS HA H 4.56 . 1 195 . 142 HIS HB2 H 3.08 . 2 196 . 142 HIS HB3 H 2.63 . 2 197 . 143 ALA HA H 4.55 . 1 198 . 143 ALA HB H .83 . 1 199 . 144 HIS HA H 4.55 . 1 200 . 144 HIS HB2 H 2.96 . 2 201 . 144 HIS HB3 H 2.91 . 2 stop_ save_