data_970 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N NMR Spectroscopy of Pseudomonas Cytochrome c-551 ; _BMRB_accession_number 970 _BMRB_flat_file_name bmr970.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _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 Timkovich Russell . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 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_ _Original_release_date 2015-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Timkovich, Russell, "15N NMR Spectroscopy of Pseudomonas Cytochrome c-551," Biochemistry 29, 7773-7780 (1990). ; _Citation_title ; 15N NMR Spectroscopy of Pseudomonas Cytochrome c-551 ; _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 Timkovich Russell . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 29 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7773 _Page_last 7780 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_cytochrome_c551 _Saveframe_category molecular_system _Mol_system_name 'cytochrome c551' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c551' $cytochrome_c551 'Heme C' $entity_HEC stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome_c551 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c551' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; EDPEVLFKNKGCVACHAIDT KMVGPAYKDVAAKFAGQAGA EAELAQRIKNGSQGVWGPIP MPPNAVSDDEAQTLAKWVLS QK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 PRO 4 GLU 5 VAL 6 LEU 7 PHE 8 LYS 9 ASN 10 LYS 11 GLY 12 CYS 13 VAL 14 ALA 15 CYS 16 HIS 17 ALA 18 ILE 19 ASP 20 THR 21 LYS 22 MET 23 VAL 24 GLY 25 PRO 26 ALA 27 TYR 28 LYS 29 ASP 30 VAL 31 ALA 32 ALA 33 LYS 34 PHE 35 ALA 36 GLY 37 GLN 38 ALA 39 GLY 40 ALA 41 GLU 42 ALA 43 GLU 44 LEU 45 ALA 46 GLN 47 ARG 48 ILE 49 LYS 50 ASN 51 GLY 52 SER 53 GLN 54 GLY 55 VAL 56 TRP 57 GLY 58 PRO 59 ILE 60 PRO 61 MET 62 PRO 63 PRO 64 ASN 65 ALA 66 VAL 67 SER 68 ASP 69 ASP 70 GLU 71 ALA 72 GLN 73 THR 74 LEU 75 ALA 76 LYS 77 TRP 78 VAL 79 LEU 80 SER 81 GLN 82 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1734 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 1866 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 2968 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 758 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 759 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 760 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 761 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 968 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 969 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 BMRB 971 'cytochrome c551' 100.00 82 100.00 100.00 1.58e-38 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cytochrome_c551 . Bacteria 287 . Pseudomonas aeruginosa . 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_c551 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling . . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_unknown_1 _Saveframe_category NMR_applied_experiment _Experiment_name unknown _Sample_label $sample_one save_ save_NMR_spec_expt_dummy _Saveframe_category NMR_applied_experiment _Experiment_name unknown _BMRB_pulse_sequence_accession_number . _Details 'experiment information not available' 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 4.6 . na temperature 323 . 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 'liquid NH3' N . . 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_ _Experiment_label unknown stop_ 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 c551' _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 ASP H H 8.22 . 1 2 . 2 ASP N N 123.1 . 1 3 . 4 GLU H H 7.97 . 1 4 . 4 GLU N N 117.7 . 1 5 . 5 VAL H H 7.1 . 1 6 . 5 VAL N N 121.1 . 1 7 . 6 LEU H H 7.54 . 1 8 . 6 LEU N N 122.1 . 1 9 . 7 PHE H H 8.26 . 1 10 . 7 PHE N N 120.7 . 1 11 . 8 LYS H H 6.96 . 1 12 . 8 LYS N N 116 . 1 13 . 9 ASN H H 8.74 . 1 14 . 9 ASN N N 120.4 . 1 15 . 10 LYS H H 8.89 . 1 16 . 10 LYS N N 117.2 . 1 17 . 11 GLY H H 7.82 . 1 18 . 11 GLY N N 107.1 . 1 19 . 13 VAL H H 6.59 . 1 20 . 13 VAL N N 114.7 . 1 21 . 14 ALA H H 7.38 . 1 22 . 14 ALA N N 123.7 . 1 23 . 16 HIS H H 6.79 . 1 24 . 16 HIS ND1 N 168.2 . 1 25 . 16 HIS HD1 H 8.64 . 1 26 . 16 HIS N N 119.5 . 1 27 . 17 ALA H H 7.6 . 1 28 . 17 ALA N N 121.8 . 1 29 . 18 ILE H H 8.17 . 1 30 . 18 ILE N N 119.2 . 1 31 . 19 ASP H H 8 . 1 32 . 19 ASP N N 113.2 . 1 33 . 20 THR H H 6.47 . 1 34 . 20 THR N N 113.1 . 1 35 . 21 LYS H H 8.27 . 1 36 . 21 LYS N N 128.2 . 1 37 . 22 MET H H 7.25 . 1 38 . 22 MET N N 130.6 . 1 39 . 23 VAL H H 6.91 . 1 40 . 23 VAL N N 124.5 . 1 41 . 24 GLY H H 6.63 . 1 42 . 24 GLY N N 104.7 . 1 43 . 26 ALA H H 8.31 . 1 44 . 26 ALA N N 124.7 . 1 45 . 27 TYR H H 7.47 . 1 46 . 27 TYR N N 124.4 . 1 47 . 28 LYS H H 8.77 . 1 48 . 28 LYS N N 118.9 . 1 49 . 29 ASP H H 6.73 . 1 50 . 29 ASP N N 121.1 . 1 51 . 30 VAL H H 7.52 . 1 52 . 30 VAL N N 124 . 1 53 . 31 ALA H H 8.52 . 1 54 . 31 ALA HA H 8.62 . 1 55 . 31 ALA N N 122.6 . 1 56 . 32 ALA H H 7.56 . 1 57 . 32 ALA N N 119.2 . 1 58 . 33 LYS H H 7.8 . 1 59 . 33 LYS N N 119.8 . 1 60 . 34 PHE H H 7.77 . 1 61 . 34 PHE N N 115.1 . 1 62 . 35 ALA H H 7.86 . 1 63 . 35 ALA N N 124.9 . 1 64 . 36 GLY H H 8.73 . 1 65 . 36 GLY N N 111.2 . 1 66 . 37 GLN H H 7.82 . 1 67 . 37 GLN N N 121.7 . 1 68 . 38 ALA H H 8.79 . 1 69 . 38 ALA N N 132.2 . 1 70 . 39 GLY H H 8.95 . 1 71 . 39 GLY N N 111.5 . 1 72 . 40 ALA H H 7.64 . 1 73 . 40 ALA N N 124.1 . 1 74 . 41 GLU H H 8.81 . 1 75 . 41 GLU N N 118.7 . 1 76 . 42 ALA H H 7.66 . 1 77 . 42 ALA N N 122.4 . 1 78 . 43 GLU H H 7.69 . 1 79 . 43 GLU N N 120.7 . 1 80 . 44 LEU H H 8.56 . 1 81 . 44 LEU N N 119.2 . 1 82 . 45 ALA H H 8.29 . 1 83 . 45 ALA N N 122.7 . 1 84 . 46 GLN H H 7.39 . 1 85 . 46 GLN N N 117 . 1 86 . 47 ARG H H 7.61 . 1 87 . 47 ARG N N 120.9 . 1 88 . 48 ILE H H 8.07 . 1 89 . 48 ILE N N 120.5 . 1 90 . 49 LYS H H 7.1 . 1 91 . 49 LYS N N 117.6 . 1 92 . 50 ASN H H 8 . 1 93 . 50 ASN ND2 N 113.6 . 1 94 . 50 ASN HD21 H 7.44 . 2 95 . 50 ASN HD22 H 6.69 . 2 96 . 50 ASN N N 113.2 . 1 97 . 51 GLY H H 7.33 . 1 98 . 51 GLY N N 112.1 . 1 99 . 52 SER H H 7.11 . 1 100 . 52 SER N N 110.4 . 1 101 . 53 GLN H H 7.8 . 1 102 . 53 GLN N N 126.7 . 1 103 . 54 GLY H H 8.3 . 1 104 . 54 GLY N N 112.5 . 1 105 . 55 VAL H H 10.3 . 1 106 . 55 VAL N N 129.2 . 1 107 . 56 TRP NE1 N 131.1 . 1 108 . 56 TRP HE1 H 11.3 . 1 109 . 57 GLY H H 7.93 . 1 110 . 57 GLY N N 111.1 . 1 111 . 59 ILE H H 7.42 . 1 112 . 59 ILE N N 123.8 . 1 113 . 61 MET H H 8.65 . 1 114 . 61 MET N N 122.2 . 1 115 . 64 ASN H H 6.9 . 1 116 . 64 ASN ND2 N 118.8 . 1 117 . 64 ASN HD21 H 7.32 . 2 118 . 64 ASN HD22 H 3.18 . 2 119 . 64 ASN N N 119.2 . 1 120 . 66 VAL H H 7.61 . 1 121 . 66 VAL N N 115.5 . 1 122 . 67 SER H H 9.07 . 1 123 . 67 SER N N 120.3 . 1 124 . 68 ASP H H 8.81 . 1 125 . 68 ASP N N 122.6 . 1 126 . 69 ASP H H 8.35 . 1 127 . 69 ASP N N 119.7 . 1 128 . 70 GLU H H 7.77 . 1 129 . 70 GLU N N 123.2 . 1 130 . 71 ALA H H 8.74 . 1 131 . 71 ALA N N 123 . 1 132 . 72 GLN H H 8.06 . 1 133 . 72 GLN N N 119.2 . 1 134 . 73 THR H H 8.14 . 1 135 . 73 THR N N 119.5 . 1 136 . 74 LEU H H 8.53 . 1 137 . 74 LEU N N 123.6 . 1 138 . 75 ALA H H 8.74 . 1 139 . 75 ALA N N 124.4 . 1 140 . 76 LYS H H 8.15 . 1 141 . 76 LYS N N 117.5 . 1 142 . 77 TRP H H 7.91 . 1 143 . 77 TRP NE1 N 132.1 . 1 144 . 77 TRP HE1 H 10.04 . 1 145 . 77 TRP N N 122.6 . 1 146 . 78 VAL H H 9.09 . 1 147 . 78 VAL N N 125.3 . 1 148 . 79 LEU H H 7.69 . 1 149 . 79 LEU N N 116.1 . 1 150 . 80 SER H H 7.46 . 1 151 . 80 SER N N 115.1 . 1 152 . 81 GLN H H 7.14 . 1 153 . 81 GLN NE2 N 111.3 . 1 154 . 81 GLN HE21 H 5.53 . 2 155 . 81 GLN HE22 H 5.1 . 2 156 . 81 GLN N N 122.4 . 1 157 . 82 LYS H H 7.42 . 1 158 . 82 LYS N N 126.4 . 1 stop_ save_