data_4801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of 1H resonances of the heme protons and of the side chain protons of the two axial ligands, His69 and Met106, of the isolated c domain of Paracoccus pantotrophus in the oxidized state ; _BMRB_accession_number 4801 _BMRB_flat_file_name bmr4801.str _Entry_type original _Submission_date 2000-08-04 _Accession_date 2000-08-04 _Entry_origination author _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 Steensma Elles . . 2 Gordon Euan . . 3 Oster Linda M. . 4 Ferguson Stuart J. . 5 Hajdu Janos . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 T1_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "T1 relaxation values" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-03-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4800 'reduced form' stop_ _Original_release_date 2001-03-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Heme Ligation and Conformational Plasticity in the Isolated c Domain of Cytochrome cd1 Nitrite Reductase ; _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 Steensma Elles . . 2 Gordon Euan . . 3 Oster Linda M. . 4 Ferguson Stuart J. . 5 Hajdu Janos . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 276 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5846 _Page_last 5855 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_system_oxidized_c_domain _Saveframe_category molecular_system _Mol_system_name 'isolated oxidized c domain of the cytochrome cd1 nitrite reductase' _Abbreviation_common 'isolated oxidzed c domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'isolated oxidized c domain monomer' $oxidized_c_domain 'oxidized heme' $entity_HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all other bound' loop_ _Biological_function 'The isolated c domain is an electron carrier' 'In cytochrome cd1 nitrite reductase, the c domain functions as the port of entry of electrons.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_oxidized_c_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'isolated oxidized c domain monomer' _Abbreviation_common 'isolated oxidized c domain monomer' _Molecular_mass 14855 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; QEQVAPPKDPAAALEDHKTR TDNRYEPSLDNLAQQDVAAP GAPEGVSALSDAQYNEANKI YFERCAGCHGVLRKGATGKA LTPDLTRDLGFDYLQSFITY GSPAGMPNWGTSGELSAEQV DLMANYLLLDPAA ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 GLU 3 GLN 4 VAL 5 ALA 6 PRO 7 PRO 8 LYS 9 ASP 10 PRO 11 ALA 12 ALA 13 ALA 14 LEU 15 GLU 16 ASP 17 HIS 18 LYS 19 THR 20 ARG 21 THR 22 ASP 23 ASN 24 ARG 25 TYR 26 GLU 27 PRO 28 SER 29 LEU 30 ASP 31 ASN 32 LEU 33 ALA 34 GLN 35 GLN 36 ASP 37 VAL 38 ALA 39 ALA 40 PRO 41 GLY 42 ALA 43 PRO 44 GLU 45 GLY 46 VAL 47 SER 48 ALA 49 LEU 50 SER 51 ASP 52 ALA 53 GLN 54 TYR 55 ASN 56 GLU 57 ALA 58 ASN 59 LYS 60 ILE 61 TYR 62 PHE 63 GLU 64 ARG 65 CYS 66 ALA 67 GLY 68 CYS 69 HIS 70 GLY 71 VAL 72 LEU 73 ARG 74 LYS 75 GLY 76 ALA 77 THR 78 GLY 79 LYS 80 ALA 81 LEU 82 THR 83 PRO 84 ASP 85 LEU 86 THR 87 ARG 88 ASP 89 LEU 90 GLY 91 PHE 92 ASP 93 TYR 94 LEU 95 GLN 96 SER 97 PHE 98 ILE 99 THR 100 TYR 101 GLY 102 SER 103 PRO 104 ALA 105 GLY 106 MET 107 PRO 108 ASN 109 TRP 110 GLY 111 THR 112 SER 113 GLY 114 GLU 115 LEU 116 SER 117 ALA 118 GLU 119 GLN 120 VAL 121 ASP 122 LEU 123 MET 124 ALA 125 ASN 126 TYR 127 LEU 128 LEU 129 LEU 130 ASP 131 PRO 132 ALA 133 ALA 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 SWISS-PROT P72181 'Nitrite reductase precursor (Cytochrome cd1) (Cytochrome oxidase) (Hydroxylamine reductase)' 100.00 596 100.00 100.00 2.00e-73 GenBank AAB17878 'cytochrome cd1 nitrite reductase [Paracoccus denitrificans]' 100.00 596 98.50 99.25 1.75e-72 EMBL CAC03621 'cytochrome cd1 nitrite reductase [Paracoccus pantotrophus]' 100.00 596 100.00 100.00 2.00e-73 PDB 1QKS 'Cytochrome Cd1 Nitrite Reductase, Oxidised Form' 100.00 567 98.50 99.25 1.84e-72 PDB 1HJ5 'Cytochrome Cd1 Nitrite Reductase, Reoxidised Enzyme' 100.00 567 100.00 100.00 2.26e-73 PDB 1HJ4 'Cytochrome Cd1 Nitrite Reductase, X-Ray Reduced Dioxygen Complex' 100.00 567 100.00 100.00 2.26e-73 PDB 1HJ3 'Cytochrome Cd1 Nitrite Reductase, Dioxygen Complex' 100.00 567 100.00 100.00 2.26e-73 PDB 1HCM 'Cytochrome Cd1 Nitrite Reductase, Oxidised From From Tetragonal Crystals' 100.00 567 100.00 100.00 2.26e-73 PDB 1H9Y 'Cytochrome Cd1 Nitrite Reductase, Reduced Form Complexed To Cn' 100.00 567 100.00 100.00 2.26e-73 PDB 1H9X 'Cytochrome Cd1 Nitrite Reductase, Reduced Form' 100.00 567 100.00 100.00 2.26e-73 PDB 1GQ1 'Cytochrome Cd1 Nitrite Reductase, Y25s Mutant, Oxidised Form' 100.00 567 99.25 99.25 2.28e-72 PDB 1E2R 'Cytochrome Cd1 Nitrite Reductase, Reduced And Cyanide Bound' 100.00 567 98.50 99.25 1.93e-72 PDB 1DY7 'Cytochrome Cd1 Nitrite Reductase, Co Complex' 100.00 567 100.00 100.00 2.26e-73 PDB 1AOQ 'Cytochrome Cd1 Nitrite Reductase With Substrate And Product Bound' 100.00 567 98.50 99.25 1.84e-72 PDB 1AOM 'Substrate And Product Bound To Cytochrome Cd1 Nitrite Reductase' 100.00 567 98.50 99.25 1.84e-72 PDB 1AOF 'Cytochrome Cd1 Nitrite Reductase, Reduced Form' 100.00 567 98.50 99.25 1.84e-72 BMRB 4800 'isolated reduced c domain' 100.00 133 100.00 100.00 1.79e-72 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 C1A C1A C . 0 . ? C1B C1B C . 0 . ? C1C C1C C . 0 . ? C1D C1D C . 0 . ? C2A C2A C . 0 . ? C2B C2B C . 0 . ? C2C C2C C . 0 . ? C2D C2D C . 0 . ? C3A C3A C . 0 . ? C3B C3B C . 0 . ? C3C C3C C . 0 . ? C3D C3D C . 0 . ? C4A C4A C . 0 . ? C4B C4B C . 0 . ? C4C C4C C . 0 . ? C4D C4D C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CGA CGA C . 0 . ? CGD CGD C . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? CMA CMA C . 0 . ? CMB CMB C . 0 . ? CMC CMC C . 0 . ? CMD CMD C . 0 . ? FE FE FE . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HAB HAB H . 0 . ? HAC HAC H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 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 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? O1A O1A O . 0 . ? O1D O1D O . 0 . ? O2A O2A O . 0 . ? O2D O2D O . 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 _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $oxidized_c_domain 'Paracoccus pantotrophus' 82367 Eubacteria . Paracoccus pantotrophus periplasm 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 _Details $oxidized_c_domain 'recombinant technology' 'E. coli' Escherichia coli . . 'P. pantotrophus prosequence is used to translocate the isolated c domain to the E. coli periplasm.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $oxidized_c_domain . mM 1 2 . 'sodium phosphate' 50 mM . . . 'sodium chloride' 100 mM . . . ferricyanide . mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500.13 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500.03 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-1H_cl-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H cl-TOCSY' _Sample_label . save_ save_1H-1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label . save_ save_1D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D NOESY' _Sample_label . save_ save_1H-1H_DEFT-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DEFT-NOESY' _Sample_label . save_ save_1H-1H_DEFT-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DEFT-TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.7 0.1 n/a temperature 278 1 K stop_ save_ save_Cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.7 0.1 n/a temperature 295 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_Cond1_heme _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'oxidized heme' _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 . 1 HEC 1HMB H 8.79 0.05 1 2 . 1 HEC 2HMB H 8.79 0.05 1 3 . 1 HEC 3HMB H 8.79 0.05 1 4 . 1 HEC 1HMC H 38.22 0.05 1 5 . 1 HEC 2HMC H 38.22 0.05 1 6 . 1 HEC 3HMC H 38.22 0.05 1 7 . 1 HEC 1HMD H 14.20 0.05 1 8 . 1 HEC 2HMD H 14.20 0.05 1 9 . 1 HEC 3HMD H 14.20 0.05 1 10 . 1 HEC 1HMA H 44.49 0.05 1 11 . 1 HEC 2HMA H 44.49 0.05 1 12 . 1 HEC 3HMA H 44.49 0.05 1 13 . 1 HEC HHC H 6.72 0.05 1 14 . 1 HEC HHD H 1.40 0.05 1 15 . 1 HEC HHA H 7.95 0.05 1 16 . 1 HEC HHB H -1.96 0.05 1 stop_ save_ save_shift_Cond1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'isolated oxidized c domain monomer' _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 . 69 HIS HD1 H 12.21 0.05 1 2 . 69 HIS HE1 H -12.23 0.05 1 3 . 106 MET HB2 H -9.84 0.05 2 4 . 106 MET HB3 H 5.98 0.05 2 5 . 106 MET HG3 H -33.69 0.05 2 6 . 106 MET HE H -12.23 0.05 1 stop_ save_ save_shift_Cond2_heme _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'oxidized heme' _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 . 1 HEC 1HMB H 9.87 0.05 1 2 . 1 HEC 2HMB H 9.87 0.05 1 3 . 1 HEC 3HMB H 9.87 0.05 1 4 . 1 HEC 1HMC H 36.40 0.05 1 5 . 1 HEC 2HMC H 36.40 0.05 1 6 . 1 HEC 3HMC H 36.40 0.05 1 7 . 1 HEC 1HMD H 15.79 0.05 1 8 . 1 HEC 2HMD H 15.79 0.05 1 9 . 1 HEC 3HMD H 15.79 0.05 1 10 . 1 HEC 1HMA H 42.19 0.05 1 11 . 1 HEC 2HMA H 42.19 0.05 1 12 . 1 HEC 3HMA H 42.19 0.05 1 13 . 1 HEC HHC H 7.30 0.05 1 14 . 1 HEC HHD H 2.67 0.05 1 15 . 1 HEC HHA H 8.74 0.05 1 16 . 1 HEC HHB H -0.58 0.05 1 stop_ save_ save_shift_Cond2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'isolated oxidized c domain monomer' _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 . 69 HIS HD1 H 13.47 0.05 1 2 . 69 HIS HE1 H -11.30 0.05 1 3 . 106 MET HB2 H -9.13 0.05 2 4 . 106 MET HB3 H 5.73 0.05 2 5 . 106 MET HG3 H -26.13 0.05 2 6 . 106 MET HE H -9.91 0.05 1 stop_ save_ save_T1_c_domain _Saveframe_category T1_relaxation _Details ; T1 values for some hyperfine shifted protons as measured in standard inversion-recovery experiments ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Spectrometer_frequency_1H 500 _T1_coherence_type 1H _T1_value_units ms _Mol_system_component_name 'isolated oxidized c domain monomer' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 69 HIS HD1 1 10 2 69 HIS HE1 3 5 3 106 MET HB2 7 5 4 106 MET HG3 14 5 5 106 MET HE 4 5 stop_ save_ save_T1_heme _Saveframe_category T1_relaxation _Details ; T1 values for some hyperfine shifted protons as measured in standard inversion-recovery experiments ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Spectrometer_frequency_1H 500 _T1_coherence_type 1H _T1_value_units ms _Mol_system_component_name 'oxidized heme' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 HEC 1HMC 73 5 2 1 HEC 2HMC 73 5 3 1 HEC 3HMC 73 5 4 1 HEC 1HMD 101 5 5 1 HEC 2HMD 101 5 6 1 HEC 3HMD 101 5 7 1 HEC 1HMA 130 5 8 1 HEC 2HMA 130 5 9 1 HEC 3HMA 130 5 stop_ save_