data_1208 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An analysis of pseudocontact shifts and their relationship to structural features of the redox states of cytochrome b5 ; _BMRB_accession_number 1208 _BMRB_flat_file_name bmr1208.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 Veitch Nigel C. . 2 Whitford David . . 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" 272 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 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 ; Veitch, Nigel C., Whitford, David, Williams, Robert J. P., "An analysis of pseudocontact shifts and their relationship to structural features of the redox states of cytochrome b5," FEBS Lett. 269 (2), 297-304 (1990). ; _Citation_title ; An analysis of pseudocontact shifts and their relationship to structural features of the redox states of cytochrome b5 ; _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 Veitch Nigel C. . 2 Whitford David . . 3 Williams Robert J.P. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 269 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 297 _Page_last 304 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_cytochrome_b5 _Saveframe_category molecular_system _Mol_system_name 'cytochrome b5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome b5' $cytochrome_b5 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome_b5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome b5' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; XVKYYTLEEIQKHNNXKSTW LILHYKVYDLTKFLEEHXXG EEVLREQAGGDATENFEDVG HSTDARELSKTFIIGELHPD DR ; loop_ _Residue_seq_code _Residue_label 1 X 2 VAL 3 LYS 4 TYR 5 TYR 6 THR 7 LEU 8 GLU 9 GLU 10 ILE 11 GLN 12 LYS 13 HIS 14 ASN 15 ASN 16 X 17 LYS 18 SER 19 THR 20 TRP 21 LEU 22 ILE 23 LEU 24 HIS 25 TYR 26 LYS 27 VAL 28 TYR 29 ASP 30 LEU 31 THR 32 LYS 33 PHE 34 LEU 35 GLU 36 GLU 37 HIS 38 X 39 X 40 GLY 41 GLU 42 GLU 43 VAL 44 LEU 45 ARG 46 GLU 47 GLN 48 ALA 49 GLY 50 GLY 51 ASP 52 ALA 53 THR 54 GLU 55 ASN 56 PHE 57 GLU 58 ASP 59 VAL 60 GLY 61 HIS 62 SER 63 THR 64 ASP 65 ALA 66 ARG 67 GLU 68 LEU 69 SER 70 LYS 71 THR 72 PHE 73 ILE 74 ILE 75 GLY 76 GLU 77 LEU 78 HIS 79 PRO 80 ASP 81 ASP 82 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1207 "cytochrome b5" 98.78 82 98.77 100.00 1.34e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Fraction $cytochrome_b5 cow 9913 Eukaryota Metazoa Bos taurus liver microsomes 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 $cytochrome_b5 'not available' . . . . . 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 7 . na temperature 303 . 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 'cytochrome b5' _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 . 2 VAL HA H 3.82 0.02 1 2 . 2 VAL HB H 1.57 0.02 1 3 . 2 VAL HG1 H .34 0.02 1 4 . 2 VAL HG2 H .65 0.02 1 5 . 3 LYS H H 8.11 0.02 1 6 . 3 LYS HA H 4.08 0.02 1 7 . 4 TYR H H 8.17 0.02 1 8 . 4 TYR HA H 5.71 0.02 1 9 . 4 TYR HB2 H 2.65 0.02 1 10 . 4 TYR HB3 H 2.85 0.02 1 11 . 4 TYR HD1 H 6.84 0.02 1 12 . 4 TYR HD2 H 6.84 0.02 1 13 . 4 TYR HE1 H 6.55 0.02 1 14 . 4 TYR HE2 H 6.55 0.02 1 15 . 5 TYR H H 8.75 0.02 1 16 . 5 TYR HA H 5.17 0.02 1 17 . 5 TYR HB2 H 2.52 0.02 1 18 . 5 TYR HB3 H 3.23 0.02 1 19 . 5 TYR HD1 H 6.94 0.02 1 20 . 5 TYR HD2 H 6.94 0.02 1 21 . 5 TYR HE1 H 6.57 0.02 1 22 . 5 TYR HE2 H 6.57 0.02 1 23 . 6 THR H H 9.23 0.02 1 24 . 6 THR HA H 4.64 0.02 1 25 . 6 THR HB H 4.88 0.02 1 26 . 6 THR HG2 H 1.22 0.02 1 27 . 7 LEU H H 9.6 0.02 1 28 . 7 LEU HA H 4.08 0.02 1 29 . 7 LEU HB2 H 1.62 0.02 1 30 . 7 LEU HB3 H 1.77 0.02 1 31 . 8 GLU H H 8.46 0.02 1 32 . 8 GLU HA H 3.96 0.02 1 33 . 8 GLU HB2 H 1.96 0.02 1 34 . 8 GLU HB3 H 2.05 0.02 1 35 . 9 GLU H H 7.71 0.02 1 36 . 9 GLU HA H 4.1 0.02 1 37 . 9 GLU HB2 H 2.32 0.02 1 38 . 9 GLU HB3 H 2.46 0.02 1 39 . 10 ILE H H 8.57 0.02 1 40 . 10 ILE HA H 3.72 0.02 1 41 . 10 ILE HB H 1.98 0.02 1 42 . 10 ILE HG2 H .94 0.02 1 43 . 11 GLN H H 8.33 0.02 1 44 . 11 GLN HA H 4.42 0.02 1 45 . 12 LYS H H 7.23 0.02 1 46 . 12 LYS HA H 4.03 0.02 1 47 . 12 LYS HB2 H 1.46 0.02 1 48 . 12 LYS HB3 H 1.59 0.02 1 49 . 13 HIS H H 7.89 0.02 1 50 . 13 HIS HA H 4.1 0.02 1 51 . 13 HIS HD2 H 6.96 0.02 1 52 . 13 HIS HE1 H 7.95 0.02 1 53 . 14 ASN H H 7.34 0.02 1 54 . 15 ASN H H 8.06 0.02 1 55 . 15 ASN HA H 4.96 0.02 1 56 . 15 ASN HB2 H 2.72 0.02 1 57 . 15 ASN HB3 H 3.09 0.02 1 58 . 17 LYS H H 7.82 0.02 1 59 . 17 LYS HA H 4.14 0.02 1 60 . 18 SER H H 7.2 0.02 1 61 . 18 SER HA H 4.86 0.02 1 62 . 18 SER HB2 H 3.52 0.02 1 63 . 18 SER HB3 H 3.82 0.02 1 64 . 19 THR H H 8.92 0.02 1 65 . 19 THR HA H 4.47 0.02 1 66 . 19 THR HB H 3.57 0.02 1 67 . 19 THR HG2 H .92 0.02 1 68 . 20 TRP H H 8.95 0.02 1 69 . 20 TRP HA H 6.51 0.02 1 70 . 20 TRP HB2 H 3.21 0.02 1 71 . 20 TRP HB3 H 3.02 0.02 1 72 . 20 TRP HD1 H 6.94 0.02 1 73 . 20 TRP HE1 H 8.73 0.02 1 74 . 20 TRP HE3 H 6.7 0.02 1 75 . 20 TRP HZ2 H 6.69 0.02 1 76 . 20 TRP HZ3 H 5.8 0.02 1 77 . 20 TRP HH2 H 6.38 0.02 1 78 . 21 LEU H H 8.98 0.02 1 79 . 21 LEU HA H 5.03 0.02 1 80 . 21 LEU HG H 1.72 0.02 1 81 . 21 LEU HD1 H 1.03 0.02 1 82 . 21 LEU HD2 H 1.08 0.02 1 83 . 22 ILE H H 8.65 0.02 1 84 . 22 ILE HA H 5.52 0.02 1 85 . 22 ILE HB H 1.7 0.02 1 86 . 22 ILE HG2 H .9 0.02 1 87 . 23 LEU H H 8.85 0.02 1 88 . 23 LEU HA H 4.91 0.02 1 89 . 23 LEU HB2 H 1.88 0.02 1 90 . 23 LEU HB3 H .6 0.02 1 91 . 23 LEU HG H 1.07 0.02 1 92 . 23 LEU HD1 H .64 0.02 1 93 . 23 LEU HD2 H -.48 0.02 1 94 . 24 HIS H H 9.47 0.02 1 95 . 24 HIS HA H 3.83 0.02 1 96 . 24 HIS HD2 H 7.02 0.02 1 97 . 24 HIS HE1 H 8.34 0.02 1 98 . 25 TYR H H 8.38 0.02 1 99 . 25 TYR HA H 3.87 0.02 1 100 . 25 TYR HD1 H 7.1 0.02 1 101 . 25 TYR HD2 H 7.1 0.02 1 102 . 25 TYR HE1 H 6.99 0.02 1 103 . 25 TYR HE2 H 6.99 0.02 1 104 . 26 LYS H H 8.46 0.02 1 105 . 26 LYS HA H 4.88 0.02 1 106 . 27 VAL H H 8.48 0.02 1 107 . 27 VAL HA H 4.45 0.02 1 108 . 27 VAL HB H 1.2 0.02 1 109 . 27 VAL HG1 H .29 0.02 1 110 . 27 VAL HG2 H .77 0.02 1 111 . 28 TYR H H 9.34 0.02 1 112 . 28 TYR HA H 4.79 0.02 1 113 . 28 TYR HD1 H 7.27 0.02 1 114 . 28 TYR HD2 H 7.27 0.02 1 115 . 28 TYR HE1 H 6.88 0.02 1 116 . 28 TYR HE2 H 6.88 0.02 1 117 . 29 ASP H H 8.37 0.02 1 118 . 29 ASP HA H 5.24 0.02 1 119 . 30 LEU H H 8.53 0.02 1 120 . 30 LEU HA H 4.3 0.02 1 121 . 30 LEU HG H 1.6 0.02 1 122 . 30 LEU HD1 H .89 0.02 1 123 . 30 LEU HD2 H .58 0.02 1 124 . 31 THR H H 8.64 0.02 1 125 . 31 THR HA H 3.49 0.02 1 126 . 31 THR HB H 4.24 0.02 1 127 . 31 THR HG2 H 1.24 0.02 1 128 . 32 LYS H H 8.67 0.02 1 129 . 33 PHE H H 7.68 0.02 1 130 . 33 PHE HA H 4.41 0.02 1 131 . 33 PHE HB2 H 2.44 0.02 1 132 . 33 PHE HB3 H 1.93 0.02 1 133 . 33 PHE HD1 H 6.58 0.02 1 134 . 33 PHE HD2 H 6.58 0.02 1 135 . 33 PHE HE1 H 6.52 0.02 1 136 . 33 PHE HE2 H 6.52 0.02 1 137 . 33 PHE HZ H 7.2 0.02 1 138 . 34 LEU H H 7.05 0.02 1 139 . 34 LEU HA H 2.93 0.02 1 140 . 34 LEU HB2 H 1.54 0.02 1 141 . 34 LEU HB3 H 1.02 0.02 1 142 . 34 LEU HG H 1.72 0.02 1 143 . 34 LEU HD1 H .46 0.02 1 144 . 34 LEU HD2 H .77 0.02 1 145 . 35 GLU H H 7.57 0.02 1 146 . 35 GLU HA H 3.75 0.02 1 147 . 36 GLU H H 7.02 0.02 1 148 . 36 GLU HA H 3.97 0.02 1 149 . 37 HIS H H 6.05 0.02 1 150 . 40 GLY H H 6.14 0.02 1 151 . 40 GLY HA2 H 3.92 0.02 1 152 . 40 GLY HA3 H 3.34 0.02 1 153 . 41 GLU H H 8.13 0.02 1 154 . 41 GLU HA H 3.53 0.02 1 155 . 42 GLU H H 8.26 0.02 1 156 . 42 GLU HA H 3.66 0.02 1 157 . 43 VAL H H 8.22 0.02 1 158 . 43 VAL HA H 4.04 0.02 1 159 . 43 VAL HB H 2.56 0.02 1 160 . 43 VAL HG1 H .77 0.02 1 161 . 43 VAL HG2 H .97 0.02 1 162 . 44 LEU H H 5.97 0.02 1 163 . 44 LEU HA H 3.85 0.02 1 164 . 45 ARG H H 8.05 0.02 1 165 . 46 GLU H H 8.07 0.02 1 166 . 46 GLU HA H 4.06 0.02 1 167 . 47 GLN H H 7.08 0.02 1 168 . 47 GLN HA H 4.57 0.02 1 169 . 48 ALA H H 7.23 0.02 1 170 . 48 ALA HA H 4.17 0.02 1 171 . 49 GLY H H 9.75 0.02 1 172 . 49 GLY HA2 H 4.09 0.02 1 173 . 49 GLY HA3 H 3.77 0.02 1 174 . 50 GLY H H 7.79 0.02 1 175 . 50 GLY HA2 H 3.86 0.02 1 176 . 50 GLY HA3 H 4.53 0.02 1 177 . 51 ASP H H 8.5 0.02 1 178 . 52 ALA H H 9.03 0.02 1 179 . 52 ALA HA H 5.2 0.02 1 180 . 52 ALA HB H 1.76 0.02 1 181 . 53 THR H H 8.61 0.02 1 182 . 53 THR HA H 3.3 0.02 1 183 . 53 THR HB H 3.97 0.02 1 184 . 53 THR HG2 H .39 0.02 1 185 . 54 GLU H H 8.69 0.02 1 186 . 54 GLU HA H 3.82 0.02 1 187 . 55 ASN H H 7.97 0.02 1 188 . 55 ASN HA H 4.46 0.02 1 189 . 56 PHE H H 8.69 0.02 1 190 . 57 GLU H H 8.26 0.02 1 191 . 57 GLU HA H 3.76 0.02 1 192 . 58 ASP H H 8.08 0.02 1 193 . 58 ASP HA H 4.19 0.02 1 194 . 58 ASP HB2 H 2.75 0.02 1 195 . 58 ASP HB3 H 2.54 0.02 1 196 . 59 VAL H H 6.63 0.02 1 197 . 59 VAL HA H 3.18 0.02 1 198 . 60 GLY H H 6.49 0.02 1 199 . 60 GLY HA2 H 3.37 0.02 1 200 . 60 GLY HA3 H 3.16 0.02 1 201 . 61 HIS H H 6.23 0.02 1 202 . 61 HIS HA H 2.57 0.02 1 203 . 61 HIS HB2 H .37 0.02 1 204 . 61 HIS HB3 H 1.07 0.02 1 205 . 62 SER H H 9.74 0.02 1 206 . 62 SER HA H 4.03 0.02 1 207 . 63 THR H H 8.73 0.02 1 208 . 63 THR HA H 3.77 0.02 1 209 . 64 ASP H H 8.01 0.02 1 210 . 65 ALA H H 8.57 0.02 1 211 . 65 ALA HA H 4.65 0.02 1 212 . 65 ALA HB H 1.21 0.02 1 213 . 66 ARG H H 8.13 0.02 1 214 . 66 ARG HA H 3.53 0.02 1 215 . 67 GLU H H 8.67 0.02 1 216 . 67 GLU HA H 4.12 0.02 1 217 . 68 LEU H H 8.35 0.02 1 218 . 68 LEU HA H 4.35 0.02 1 219 . 68 LEU HB2 H 2.05 0.02 1 220 . 68 LEU HB3 H 2.66 0.02 1 221 . 68 LEU HG H 1.84 0.02 1 222 . 69 SER H H 8.75 0.02 1 223 . 69 SER HA H 4.11 0.02 1 224 . 70 LYS H H 7.28 0.02 1 225 . 70 LYS HA H 4.18 0.02 1 226 . 71 THR H H 7.87 0.02 1 227 . 71 THR HA H 4.01 0.02 1 228 . 71 THR HB H 3.77 0.02 1 229 . 71 THR HG2 H 1.1 0.02 1 230 . 72 PHE H H 7.6 0.02 1 231 . 72 PHE HA H 5 0.02 1 232 . 72 PHE HD1 H 7.29 0.02 1 233 . 72 PHE HD2 H 7.29 0.02 1 234 . 72 PHE HE1 H 6.85 0.02 1 235 . 72 PHE HE2 H 6.85 0.02 1 236 . 72 PHE HZ H 7.03 0.02 1 237 . 73 ILE H H 6.98 0.02 1 238 . 73 ILE HA H 3.7 0.02 1 239 . 73 ILE HB H 1.55 0.02 1 240 . 73 ILE HG2 H .86 0.02 1 241 . 74 ILE H H 8.85 0.02 1 242 . 74 ILE HA H 4.65 0.02 1 243 . 74 ILE HB H 1.84 0.02 1 244 . 74 ILE HG12 H .31 0.02 1 245 . 74 ILE HG13 H .09 0.02 1 246 . 74 ILE HG2 H .8 0.02 1 247 . 74 ILE HD1 H -1.06 0.02 1 248 . 75 GLY H H 7.48 0.02 1 249 . 75 GLY HA2 H 4.12 0.02 1 250 . 75 GLY HA3 H 4.46 0.02 1 251 . 76 GLU H H 9.09 0.02 1 252 . 76 GLU HA H 5.32 0.02 1 253 . 77 LEU H H 8.99 0.02 1 254 . 77 LEU HA H 4.75 0.02 1 255 . 77 LEU HG H 1.93 0.02 1 256 . 78 HIS H H 9.12 0.02 1 257 . 78 HIS HA H 3.78 0.02 1 258 . 78 HIS HB2 H 2.6 0.02 1 259 . 78 HIS HB3 H 6.97 0.02 1 260 . 78 HIS HD2 H 6.98 0.02 1 261 . 78 HIS HE1 H 7.57 0.02 1 262 . 79 PRO HA H 3.64 0.02 1 263 . 80 ASP H H 11.12 0.02 1 264 . 80 ASP HA H 4.46 0.02 1 265 . 80 ASP HB2 H 2.62 0.02 1 266 . 80 ASP HB3 H 2.71 0.02 1 267 . 81 ASP H H 8.26 0.02 1 268 . 81 ASP HA H 5 0.02 1 269 . 81 ASP HB2 H 2.66 0.02 1 270 . 81 ASP HB3 H 3.13 0.02 1 271 . 82 ARG H H 7.03 0.02 1 272 . 82 ARG HA H 4.08 0.02 1 stop_ save_