data_5086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Reduced recombinant Hydrogenobacter thermophilus cytochrome c-552 expressed in E. coli periplasm ; _BMRB_accession_number 5086 _BMRB_flat_file_name bmr5086.str _Entry_type original _Submission_date 2001-07-23 _Accession_date 2001-07-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Ht p-cyt c-552 is Ht cyt c-552 expressed in the periplasm of E. coli, and has a native-like fold. Ht c-cyt c-552 is Ht cyt c-552 expressed in the cytoplasm of E. coli. Ht c-cyt c-552 retains the N-terminal Met and is less stable than native. The protein reported in the PDB (1AYG) was isolated from the native organism, and these are recombinant samples. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karan Elizabeth F. . 2 Russell Brandy S. . 3 Bren Kara L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5087 'oxidized periplasmic Hydrogenobacter thermophilus cytochrome c-552' 5088 'reduced cytosolic Hydrogenobacter thermophilus cytochrome c-552' 5089 'oxidized cytosolic Hydrogenobacter thermophilus cytochrome c-552' stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of Hydrogenobacter thermophilus Cytochromes c(552) Expressed in the Cytoplasm and Periplasm of Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21932593 _PubMed_ID 11935350 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karan Elizabeth F. . 2 Russell Brandy S. . 3 Bren Kara L. . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_volume 7 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 260 _Page_last 272 _Year 2002 _Details . loop_ _Keyword cytochrome thermophilic 'Hydrogenobacter thermophilus' stop_ save_ ################################## # Molecular system description # ################################## save_system_Ht_cyt_c-552 _Saveframe_category molecular_system _Mol_system_name 'Hydrogenobacter thermophilus cytochrome c-552' _Abbreviation_common 'Ht cyt c-552' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ht p-cyt c-552' $c-552 heme $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'putative electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_c-552 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c-552' _Abbreviation_common 'cyt c-552' _Molecular_mass 9187 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; NEQLAKQKGCMACHDLKAKK VGPAYADVAKKYAGRKDAVD YLAGKIKKGGSGVWGSVPMP PQNVTDAEAKQLAQWILSIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 ASN 2 4 GLU 3 5 GLN 4 6 LEU 5 7 ALA 6 8 LYS 7 9 GLN 8 10 LYS 9 11 GLY 10 12 CYS 11 13 MET 12 14 ALA 13 15 CYS 14 16 HIS 15 17 ASP 16 18 LEU 17 19 LYS 18 20 ALA 19 21 LYS 20 22 LYS 21 23 VAL 22 24 GLY 23 25 PRO 24 26 ALA 25 27 TYR 26 28 ALA 27 29 ASP 28 30 VAL 29 31 ALA 30 32 LYS 31 33 LYS 32 34 TYR 33 35 ALA 34 36 GLY 35 37 ARG 36 38 LYS 37 39 ASP 38 40 ALA 39 41 VAL 40 42 ASP 41 43 TYR 42 44 LEU 43 45 ALA 44 46 GLY 45 47 LYS 46 48 ILE 47 49 LYS 48 50 LYS 49 51 GLY 50 52 GLY 51 53 SER 52 54 GLY 53 55 VAL 54 56 TRP 55 57 GLY 56 58 SER 57 59 VAL 58 60 PRO 59 61 MET 60 62 PRO 61 63 PRO 62 64 GLN 63 65 ASN 64 66 VAL 65 67 THR 66 68 ASP 67 69 ALA 68 70 GLU 69 71 ALA 70 72 LYS 71 73 GLN 72 74 LEU 73 75 ALA 74 76 GLN 75 77 TRP 76 78 ILE 77 79 LEU 78 80 SER 79 81 ILE 80 82 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 10134 cytc 100.00 80 100.00 100.00 4.89e-49 BMRB 10135 cytc 100.00 80 100.00 100.00 4.89e-49 BMRB 17053 Cc6 100.00 80 100.00 100.00 4.89e-49 BMRB 5087 c-552 100.00 80 100.00 100.00 4.89e-49 BMRB 5088 c-552 100.00 81 100.00 100.00 4.04e-49 BMRB 5089 c-552 100.00 81 100.00 100.00 4.04e-49 BMRB 6033 HT-c552 100.00 80 97.50 97.50 4.34e-47 PDB 1AYG "Solution Structure Of Cytochrome C-552, Nmr, 20 Structures" 98.75 80 100.00 100.00 5.25e-48 PDB 1YNR "Crystal Structure Of The Cytochrome C-552 From Hydrogenobacter Thermophilus At 2.0 Resolution" 100.00 80 100.00 100.00 4.89e-49 PDB 2AI5 "Solution Structure Of Cytochrome C552, Determined By Distributed Computing Implementation For Nmr Data" 98.75 80 100.00 100.00 5.25e-48 PDB 3VYM "Dimeric Hydrogenobacter Thermophilus Cytochrome C552" 100.00 80 100.00 100.00 4.89e-49 DBJ BAI69446 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 100.00 98 100.00 100.00 2.01e-49 EMBL CAA40902 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 100.00 98 100.00 100.00 2.01e-49 GB ADO45379 "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" 100.00 98 100.00 100.00 2.01e-49 REF WP_012963626 "cytochrome C' [Hydrogenobacter thermophilus]" 100.00 98 100.00 100.00 2.01e-49 REF YP_003432647 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 100.00 98 100.00 100.00 2.01e-49 REF YP_005511672 "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" 100.00 98 100.00 100.00 2.01e-49 SP P15452 "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552; Flags: Precursor [Hydrogenobacter thermophilus TK-6]" 100.00 98 100.00 100.00 2.01e-49 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 14:10:39 2011 ; 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 _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $c-552 'Hydrogenobacter thermophilus' 940 Bacteria . Hydrogenobacter thermophilus 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 $c-552 'recombinant technology' 'E. coli' . . . . 'Expressed in the periplasm of E. coli.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Reduced with at least a 10-fold molar excess of sodium dithionite.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $c-552 . mM 2 3.5 . $HEC . mM 2 3.5 . 'sodium acetate' 120 mM . . [U-2H] 'sodium dithionite' . mM 35 . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label $sample_1 save_ save_1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details 'Samples were reduced with at least a 10-fold molar excess of sodium dithionite.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 0.5 n/a temperature 298 0.2 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H TOCSY' '1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Ht p-cyt c-552' _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 4 2 GLU H H 8.07 0.05 1 2 4 2 GLU HA H 2.93 0.05 1 3 4 2 GLU HB2 H 1.95 0.05 2 4 4 2 GLU HB3 H 1.85 0.05 2 5 4 2 GLU HG2 H 2.31 0.05 2 6 4 2 GLU HG3 H 2.25 0.05 2 7 5 3 GLN H H 7.98 0.05 1 8 5 3 GLN HA H 3.94 0.05 1 9 5 3 GLN HB2 H 2.31 0.05 2 10 5 3 GLN HG2 H 2.53 0.05 2 11 6 4 LEU H H 7.79 0.05 1 12 6 4 LEU HA H 4.16 0.05 1 13 6 4 LEU HB2 H 1.72 0.05 2 14 6 4 LEU HG H 1.54 0.05 1 15 6 4 LEU HD1 H 1.04 0.05 2 16 6 4 LEU HD2 H 0.95 0.05 2 17 7 5 ALA H H 7.67 0.05 1 18 7 5 ALA HA H 4.23 0.05 1 19 7 5 ALA HB H 1.33 0.05 1 20 8 6 LYS H H 8.13 0.05 1 21 8 6 LYS HA H 4.14 0.05 1 22 8 6 LYS HB2 H 1.96 0.05 2 23 8 6 LYS HB3 H 1.70 0.05 2 24 8 6 LYS HG2 H 1.40 0.05 2 25 8 6 LYS HD2 H 1.59 0.05 2 26 8 6 LYS HE2 H 2.96 0.05 2 27 9 7 GLN H H 8.51 0.05 1 28 9 7 GLN HA H 4.12 0.05 1 29 9 7 GLN HB2 H 2.41 0.05 2 30 9 7 GLN HB3 H 2.29 0.05 2 31 9 7 GLN HG2 H 2.63 0.05 2 32 9 7 GLN HG3 H 2.51 0.05 2 33 9 7 GLN HE21 H 7.48 0.05 2 34 9 7 GLN HE22 H 6.84 0.05 2 35 10 8 LYS H H 8.40 0.05 1 36 10 8 LYS HA H 4.57 0.05 1 37 10 8 LYS HB2 H 2.68 0.05 2 38 10 8 LYS HB3 H 2.41 0.05 2 39 10 8 LYS HG2 H 1.37 0.05 2 40 10 8 LYS HD2 H 1.98 0.05 2 41 10 8 LYS HE2 H 3.00 0.05 2 42 11 9 GLY H H 7.91 0.05 1 43 11 9 GLY HA2 H 4.24 0.05 2 44 12 10 CYS H H 8.89 0.05 1 45 12 10 CYS HA H 5.12 0.05 1 46 12 10 CYS HB2 H 3.19 0.05 2 47 12 10 CYS HB3 H 2.55 0.05 2 48 13 11 MET H H 7.95 0.05 1 49 13 11 MET HA H 4.56 0.05 1 50 13 11 MET HB2 H 2.69 0.05 2 51 13 11 MET HG2 H 2.28 0.05 2 52 13 11 MET HG3 H 2.04 0.05 2 53 14 12 ALA H H 7.62 0.05 1 54 14 12 ALA HA H 4.18 0.05 1 55 14 12 ALA HB H 1.71 0.05 1 56 15 13 CYS H H 6.53 0.05 1 57 15 13 CYS HA H 4.25 0.05 1 58 15 13 CYS HB2 H 1.77 0.05 2 59 15 13 CYS HB3 H 0.91 0.05 2 60 16 14 HIS H H 6.72 0.05 1 61 16 14 HIS HA H 3.32 0.05 1 62 16 14 HIS HB2 H 0.72 0.05 2 63 16 14 HIS HB3 H -0.17 0.05 2 64 16 14 HIS HD1 H 8.95 0.05 2 65 16 14 HIS HD2 H 0.79 0.05 2 66 16 14 HIS HE1 H 0.63 0.05 1 67 17 15 ASP H H 7.63 0.05 1 68 17 15 ASP HA H 4.35 0.05 1 69 17 15 ASP HB2 H 2.73 0.05 2 70 17 15 ASP HB3 H 1.99 0.05 2 71 18 16 LEU H H 8.27 0.05 1 72 18 16 LEU HA H 3.70 0.05 1 73 18 16 LEU HB2 H 1.72 0.05 2 74 18 16 LEU HB3 H 1.45 0.05 2 75 18 16 LEU HG H 1.72 0.05 1 76 18 16 LEU HD1 H 1.03 0.05 2 77 18 16 LEU HD2 H 0.96 0.05 2 78 19 17 LYS H H 8.00 0.05 1 79 19 17 LYS HA H 4.31 0.05 1 80 19 17 LYS HB2 H 1.76 0.05 2 81 19 17 LYS HB3 H 1.53 0.05 2 82 19 17 LYS HG2 H 1.27 0.05 2 83 19 17 LYS HD2 H 1.53 0.05 2 84 19 17 LYS HD3 H 1.13 0.05 2 85 19 17 LYS HE2 H 2.82 0.05 2 86 20 18 ALA H H 8.11 0.05 1 87 20 18 ALA HA H 4.35 0.05 1 88 20 18 ALA HB H 1.12 0.05 1 89 21 19 LYS H H 8.38 0.05 1 90 21 19 LYS HA H 3.58 0.05 1 91 21 19 LYS HB2 H 1.64 0.05 2 92 21 19 LYS HG2 H 1.10 0.05 2 93 21 19 LYS HD2 H 1.54 0.05 2 94 21 19 LYS HE2 H 2.85 0.05 2 95 22 20 LYS H H 7.48 0.05 1 96 22 20 LYS HA H 4.21 0.05 1 97 22 20 LYS HB2 H 1.23 0.05 2 98 22 20 LYS HG2 H 0.90 0.05 2 99 22 20 LYS HD2 H 1.12 0.05 2 100 22 20 LYS HE2 H 2.55 0.05 2 101 23 21 VAL H H 7.12 0.05 1 102 23 21 VAL HA H 3.98 0.05 1 103 23 21 VAL HB H 1.82 0.05 1 104 23 21 VAL HG1 H 1.58 0.05 2 105 23 21 VAL HG2 H 1.14 0.05 2 106 24 22 GLY H H 6.57 0.05 1 107 24 22 GLY HA2 H 3.70 0.05 2 108 24 22 GLY HA3 H 0.09 0.05 2 109 25 23 PRO HA H 3.54 0.05 1 110 25 23 PRO HB2 H 0.84 0.05 2 111 25 23 PRO HB3 H 0.37 0.05 2 112 25 23 PRO HG2 H 0.11 0.05 2 113 25 23 PRO HG3 H 0.05 0.05 2 114 25 23 PRO HD2 H 2.88 0.05 2 115 25 23 PRO HD3 H 2.11 0.05 2 116 26 24 ALA H H 8.36 0.05 1 117 26 24 ALA HA H 3.79 0.05 1 118 26 24 ALA HB H 0.63 0.05 1 119 27 25 TYR H H 7.78 0.05 1 120 27 25 TYR HA H 3.99 0.05 1 121 27 25 TYR HB2 H 2.64 0.05 2 122 27 25 TYR HB3 H 2.35 0.05 2 123 27 25 TYR HD1 H 5.93 0.05 3 124 28 26 ALA H H 8.79 0.05 1 125 28 26 ALA HA H 3.91 0.05 1 126 28 26 ALA HB H 1.33 0.05 1 127 29 27 ASP H H 6.78 0.05 1 128 29 27 ASP HA H 4.52 0.05 1 129 29 27 ASP HB2 H 2.76 0.05 2 130 29 27 ASP HB3 H 2.67 0.05 2 131 30 28 VAL H H 7.63 0.05 1 132 30 28 VAL HA H 4.05 0.05 1 133 30 28 VAL HB H 2.37 0.05 1 134 30 28 VAL HG1 H 1.71 0.05 2 135 30 28 VAL HG2 H 0.79 0.05 2 136 31 29 ALA H H 8.42 0.05 1 137 31 29 ALA HA H 3.99 0.05 1 138 31 29 ALA HB H 1.71 0.05 1 139 32 30 LYS H H 7.37 0.05 1 140 32 30 LYS HA H 4.11 0.05 1 141 32 30 LYS HB2 H 1.97 0.05 2 142 32 30 LYS HB3 H 1.70 0.05 2 143 32 30 LYS HG2 H 1.54 0.05 2 144 32 30 LYS HD2 H 1.77 0.05 2 145 32 30 LYS HE2 H 3.02 0.05 2 146 33 31 LYS H H 7.94 0.05 1 147 33 31 LYS HA H 3.96 0.05 1 148 33 31 LYS HB2 H 1.97 0.05 2 149 33 31 LYS HB3 H 1.79 0.05 2 150 33 31 LYS HG2 H 0.98 0.05 2 151 33 31 LYS HG3 H 0.37 0.05 2 152 33 31 LYS HD2 H 1.22 0.05 2 153 34 32 TYR H H 7.48 0.05 1 154 34 32 TYR HA H 4.21 0.05 1 155 34 32 TYR HB2 H 3.55 0.05 1 156 34 32 TYR HB3 H 2.66 0.05 1 157 34 32 TYR HD1 H 7.47 0.05 3 158 34 32 TYR HE1 H 7.24 0.05 3 159 35 33 ALA H H 7.46 0.05 1 160 35 33 ALA HA H 4.18 0.05 1 161 35 33 ALA HB H 1.57 0.05 1 162 36 34 GLY H H 8.81 0.05 1 163 36 34 GLY HA2 H 4.00 0.05 2 164 37 35 ARG H H 7.87 0.05 1 165 37 35 ARG HA H 4.52 0.05 1 166 37 35 ARG HB2 H 2.22 0.05 2 167 37 35 ARG HB3 H 2.08 0.05 2 168 37 35 ARG HG2 H 1.86 0.05 2 169 37 35 ARG HG3 H 1.72 0.05 2 170 37 35 ARG HD2 H 3.38 0.05 2 171 37 35 ARG HD3 H 3.00 0.05 2 172 37 35 ARG HE H 8.15 0.05 1 173 37 35 ARG HH11 H 6.55 0.05 2 174 38 36 LYS H H 9.24 0.05 1 175 38 36 LYS HA H 4.17 0.05 1 176 38 36 LYS HB2 H 1.94 0.05 2 177 38 36 LYS HG2 H 1.58 0.05 2 178 38 36 LYS HD2 H 1.78 0.05 2 179 38 36 LYS HE2 H 3.07 0.05 2 180 39 37 ASP H H 8.81 0.05 1 181 39 37 ASP HA H 5.02 0.05 1 182 39 37 ASP HB2 H 3.09 0.05 2 183 39 37 ASP HB3 H 2.70 0.05 2 184 40 38 ALA H H 7.47 0.05 1 185 40 38 ALA HA H 3.90 0.05 1 186 40 38 ALA HB H 1.78 0.05 1 187 41 39 VAL H H 8.47 0.05 1 188 41 39 VAL HA H 3.48 0.05 1 189 41 39 VAL HB H 2.09 0.05 1 190 41 39 VAL HG1 H 1.07 0.05 2 191 41 39 VAL HG2 H 1.01 0.05 2 192 42 40 ASP H H 7.74 0.05 1 193 42 40 ASP HA H 4.29 0.05 1 194 42 40 ASP HB2 H 2.66 0.05 2 195 43 41 TYR H H 8.49 0.05 1 196 43 41 TYR HA H 4.10 0.05 1 197 43 41 TYR HB2 H 3.20 0.05 2 198 43 41 TYR HB3 H 2.71 0.05 2 199 43 41 TYR HD1 H 6.74 0.05 3 200 43 41 TYR HE1 H 6.68 0.05 3 201 44 42 LEU H H 8.83 0.05 1 202 44 42 LEU HA H 3.58 0.05 1 203 44 42 LEU HB2 H 2.17 0.05 2 204 44 42 LEU HB3 H 1.32 0.05 2 205 44 42 LEU HG H 1.98 0.05 1 206 44 42 LEU HD1 H 1.11 0.05 2 207 44 42 LEU HD2 H 1.03 0.05 2 208 45 43 ALA H H 8.77 0.05 1 209 45 43 ALA HA H 3.85 0.05 1 210 45 43 ALA HB H 1.38 0.05 1 211 46 44 GLY H H 7.35 0.05 1 212 46 44 GLY HA2 H 3.72 0.05 2 213 46 44 GLY HA3 H 3.63 0.05 2 214 47 45 LYS H H 7.12 0.05 1 215 47 45 LYS HA H 3.44 0.05 1 216 47 45 LYS HB2 H 1.37 0.05 2 217 47 45 LYS HB3 H 1.26 0.05 2 218 47 45 LYS HG2 H 1.00 0.05 2 219 47 45 LYS HD2 H 1.26 0.05 2 220 48 46 ILE H H 7.98 0.05 1 221 48 46 ILE HA H 1.78 0.05 1 222 48 46 ILE HB H 1.62 0.05 1 223 48 46 ILE HG12 H 1.29 0.05 2 224 48 46 ILE HG13 H 1.21 0.05 2 225 48 46 ILE HG2 H 0.61 0.05 1 226 48 46 ILE HD1 H 1.19 0.05 1 227 49 47 LYS H H 6.79 0.05 1 228 49 47 LYS HA H 3.72 0.05 1 229 49 47 LYS HB2 H 1.69 0.05 2 230 49 47 LYS HB3 H 1.45 0.05 2 231 49 47 LYS HG2 H 1.27 0.05 2 232 49 47 LYS HD2 H 1.58 0.05 2 233 49 47 LYS HE2 H 2.93 0.05 2 234 50 48 LYS H H 7.88 0.05 1 235 50 48 LYS HA H 3.87 0.05 1 236 50 48 LYS HB2 H 1.55 0.05 2 237 50 48 LYS HB3 H 1.48 0.05 2 238 50 48 LYS HG2 H 1.25 0.05 2 239 50 48 LYS HD2 H 1.35 0.05 2 240 50 48 LYS HE2 H 2.82 0.05 2 241 51 49 GLY H H 6.96 0.05 1 242 51 49 GLY HA2 H 3.01 0.05 2 243 51 49 GLY HA3 H 1.79 0.05 2 244 52 50 GLY H H 7.43 0.05 1 245 52 50 GLY HA2 H 4.23 0.05 2 246 52 50 GLY HA3 H 3.57 0.05 2 247 53 51 SER H H 8.06 0.05 1 248 53 51 SER HA H 4.52 0.05 1 249 53 51 SER HB2 H 3.65 0.05 2 250 53 51 SER HB3 H 3.55 0.05 2 251 54 52 GLY H H 8.04 0.05 1 252 54 52 GLY HA2 H 4.39 0.05 2 253 54 52 GLY HA3 H 3.97 0.05 2 254 55 53 VAL H H 10.39 0.05 1 255 55 53 VAL HA H 3.91 0.05 1 256 55 53 VAL HB H 2.61 0.05 1 257 55 53 VAL HG1 H 1.15 0.05 2 258 55 53 VAL HG2 H 0.72 0.05 2 259 56 54 TRP H H 10.56 0.05 1 260 56 54 TRP HA H 4.59 0.05 1 261 56 54 TRP HB2 H 3.86 0.05 2 262 56 54 TRP HB3 H 3.60 0.05 2 263 56 54 TRP HD1 H 7.79 0.05 1 264 56 54 TRP HE1 H 12.22 0.05 1 265 56 54 TRP HE3 H 8.04 0.05 1 266 56 54 TRP HZ2 H 7.04 0.05 1 267 56 54 TRP HZ3 H 7.27 0.05 1 268 56 54 TRP HH2 H 7.59 0.05 1 269 57 55 GLY H H 8.07 0.05 1 270 57 55 GLY HA2 H 4.49 0.05 2 271 58 56 SER H H 8.87 0.05 1 272 58 56 SER HB2 H 4.09 0.05 2 273 58 56 SER HB3 H 3.96 0.05 2 274 59 57 VAL H H 7.76 0.05 1 275 59 57 VAL HA H 4.51 0.05 1 276 59 57 VAL HB H 2.30 0.05 1 277 59 57 VAL HG1 H 1.37 0.05 2 278 59 57 VAL HG2 H 1.28 0.05 2 279 60 58 PRO HA H 4.54 0.05 1 280 60 58 PRO HB2 H 2.13 0.05 2 281 60 58 PRO HB3 H 1.52 0.05 2 282 60 58 PRO HG2 H 2.13 0.05 2 283 60 58 PRO HD2 H 4.16 0.05 2 284 60 58 PRO HD3 H 3.91 0.05 2 285 61 59 MET H H 8.57 0.05 1 286 61 59 MET HA H 3.61 0.05 1 287 61 59 MET HB2 H -0.61 0.05 2 288 61 59 MET HB3 H -2.59 0.05 2 289 61 59 MET HG2 H -1.08 0.05 2 290 61 59 MET HG3 H -3.36 0.05 2 291 61 59 MET HE H -2.89 0.05 1 292 62 60 PRO HA H 4.33 0.05 1 293 62 60 PRO HB2 H 1.87 0.05 2 294 62 60 PRO HB3 H 1.44 0.05 2 295 62 60 PRO HG2 H 2.24 0.05 2 296 62 60 PRO HG3 H 1.96 0.05 2 297 62 60 PRO HD2 H 3.86 0.05 2 298 62 60 PRO HD3 H 2.61 0.05 2 299 63 61 PRO HA H 3.32 0.05 1 300 63 61 PRO HB2 H 2.02 0.05 2 301 63 61 PRO HB3 H 1.59 0.05 2 302 63 61 PRO HG2 H 1.77 0.05 2 303 63 61 PRO HD2 H 3.38 0.05 2 304 63 61 PRO HD3 H 3.32 0.05 2 305 64 62 GLN H H 7.29 0.05 1 306 64 62 GLN HA H 4.22 0.05 1 307 64 62 GLN HB2 H 1.88 0.05 2 308 64 62 GLN HB3 H 1.65 0.05 2 309 64 62 GLN HG2 H 1.37 0.05 2 310 64 62 GLN HG3 H 1.12 0.05 2 311 64 62 GLN HE21 H 6.67 0.05 2 312 64 62 GLN HE22 H 6.37 0.05 2 313 65 63 ASN H H 8.98 0.05 1 314 65 63 ASN HA H 4.97 0.05 1 315 65 63 ASN HB2 H 2.97 0.05 2 316 65 63 ASN HB3 H 2.70 0.05 2 317 65 63 ASN HD21 H 7.69 0.05 2 318 65 63 ASN HD22 H 6.93 0.05 2 319 66 64 VAL H H 7.45 0.05 1 320 66 64 VAL HA H 5.00 0.05 1 321 66 64 VAL HB H 2.46 0.05 1 322 66 64 VAL HG1 H 0.84 0.05 2 323 66 64 VAL HG2 H 0.65 0.05 2 324 67 65 THR H H 9.11 0.05 1 325 67 65 THR HA H 4.43 0.05 1 326 67 65 THR HG2 H 1.31 0.05 1 327 68 66 ASP H H 8.94 0.05 1 328 68 66 ASP HA H 4.24 0.05 1 329 68 66 ASP HB2 H 2.67 0.05 2 330 69 67 ALA H H 8.42 0.05 1 331 69 67 ALA HA H 4.11 0.05 1 332 69 67 ALA HB H 1.44 0.05 1 333 70 68 GLU H H 7.91 0.05 1 334 70 68 GLU HA H 3.91 0.05 1 335 70 68 GLU HB2 H 2.36 0.05 2 336 70 68 GLU HB3 H 2.00 0.05 2 337 71 69 ALA H H 8.89 0.05 1 338 71 69 ALA HA H 3.99 0.05 1 339 71 69 ALA HB H 1.59 0.05 1 340 72 70 LYS H H 7.96 0.05 1 341 72 70 LYS HA H 3.90 0.05 1 342 72 70 LYS HB2 H 1.89 0.05 2 343 72 70 LYS HB3 H 1.50 0.05 2 344 72 70 LYS HG2 H 1.26 0.05 2 345 72 70 LYS HD2 H 1.65 0.05 2 346 72 70 LYS HE2 H 2.92 0.05 2 347 73 71 GLN H H 8.09 0.05 1 348 73 71 GLN HA H 4.16 0.05 1 349 73 71 GLN HB2 H 2.28 0.05 2 350 73 71 GLN HB3 H 2.13 0.05 2 351 73 71 GLN HG2 H 2.56 0.05 2 352 73 71 GLN HG3 H 2.38 0.05 2 353 73 71 GLN HE21 H 7.47 0.05 2 354 73 71 GLN HE22 H 6.81 0.05 2 355 74 72 LEU H H 8.99 0.05 1 356 74 72 LEU HA H 4.33 0.05 1 357 74 72 LEU HB2 H 2.43 0.05 2 358 74 72 LEU HB3 H 1.72 0.05 2 359 74 72 LEU HG H 2.05 0.05 1 360 74 72 LEU HD1 H 1.25 0.05 2 361 74 72 LEU HD2 H 1.17 0.05 2 362 75 73 ALA H H 8.59 0.05 1 363 75 73 ALA HA H 4.02 0.05 1 364 75 73 ALA HB H 1.73 0.05 1 365 76 74 GLN H H 8.48 0.05 1 366 76 74 GLN HA H 3.92 0.05 1 367 76 74 GLN HB2 H 2.34 0.05 2 368 76 74 GLN HB3 H 2.17 0.05 2 369 76 74 GLN HG2 H 2.67 0.05 2 370 76 74 GLN HG3 H 2.46 0.05 2 371 76 74 GLN HE21 H 7.38 0.05 2 372 76 74 GLN HE22 H 6.93 0.05 2 373 77 75 TRP H H 8.12 0.05 1 374 77 75 TRP HA H 4.39 0.05 1 375 77 75 TRP HB2 H 3.60 0.05 2 376 77 75 TRP HB3 H 3.42 0.05 2 377 77 75 TRP HD1 H 7.31 0.05 1 378 77 75 TRP HE1 H 10.40 0.05 1 379 77 75 TRP HE3 H 7.54 0.05 1 380 77 75 TRP HZ2 H 6.81 0.05 1 381 77 75 TRP HZ3 H 6.49 0.05 1 382 77 75 TRP HH2 H 7.30 0.05 1 383 78 76 ILE H H 8.80 0.05 1 384 78 76 ILE HA H 2.48 0.05 1 385 78 76 ILE HB H 1.77 0.05 1 386 78 76 ILE HG12 H 0.63 0.05 2 387 78 76 ILE HG2 H 1.01 0.05 1 388 79 77 LEU H H 7.72 0.05 1 389 79 77 LEU HA H 3.88 0.05 1 390 79 77 LEU HB2 H 1.89 0.05 2 391 79 77 LEU HB3 H 1.85 0.05 2 392 79 77 LEU HG H 1.63 0.05 1 393 79 77 LEU HD1 H 1.03 0.05 2 394 79 77 LEU HD2 H 0.91 0.05 2 395 80 78 SER H H 7.77 0.05 1 396 80 78 SER HA H 4.41 0.05 1 397 80 78 SER HB2 H 4.17 0.05 2 398 80 78 SER HB3 H 3.95 0.05 2 399 81 79 ILE H H 7.22 0.05 1 400 81 79 ILE HA H 3.66 0.05 1 401 81 79 ILE HB H 1.65 0.05 1 402 81 79 ILE HG12 H 0.96 0.05 2 403 81 79 ILE HG13 H 0.82 0.05 2 404 81 79 ILE HG2 H 0.66 0.05 1 405 81 79 ILE HD1 H -0.03 0.05 1 406 82 80 LYS H H 7.77 0.05 1 407 82 80 LYS HA H 4.17 0.05 1 408 82 80 LYS HB2 H 1.83 0.05 2 409 82 80 LYS HB3 H 1.67 0.05 2 410 82 80 LYS HG2 H 0.39 0.05 2 411 82 80 LYS HE2 H 3.02 0.05 2 stop_ save_ save_chemical_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 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 HMB1 H 3.68 0.05 1 2 . 1 HEC HMB2 H 3.68 0.05 1 3 . 1 HEC HMB3 H 3.68 0.05 1 4 . 1 HEC HAB H 6.16 0.05 1 5 . 1 HEC HBB1 H 2.00 0.05 1 6 . 1 HEC HBB2 H 2.00 0.05 1 7 . 1 HEC HMC1 H 3.87 0.05 1 8 . 1 HEC HMC2 H 3.87 0.05 1 9 . 1 HEC HMC3 H 3.87 0.05 1 10 . 1 HEC HAC H 6.22 0.05 1 11 . 1 HEC HBC1 H 2.43 0.05 1 12 . 1 HEC HBC2 H 2.43 0.05 1 13 . 1 HEC HBC3 H 2.43 0.05 1 14 . 1 HEC HMD1 H 3.32 0.05 1 15 . 1 HEC HMD2 H 3.32 0.05 1 16 . 1 HEC HMD3 H 3.32 0.05 1 17 . 1 HEC HAD1 H 4.59 0.05 2 18 . 1 HEC HAD2 H 4.30 0.05 2 19 . 1 HEC HBD1 H 3.58 0.05 2 20 . 1 HEC HBD2 H 2.69 0.05 2 21 . 1 HEC HAA1 H 4.59 0.05 2 22 . 1 HEC HAA2 H 4.12 0.05 2 23 . 1 HEC HBA1 H 2.74 0.05 2 24 . 1 HEC HBA2 H 2.74 0.05 2 25 . 1 HEC HMA1 H 3.45 0.05 1 26 . 1 HEC HMA2 H 3.45 0.05 1 27 . 1 HEC HMA3 H 3.45 0.05 1 28 . 1 HEC HHB H 9.80 0.05 1 29 . 1 HEC HHC H 9.67 0.05 1 30 . 1 HEC HHD H 9.42 0.05 1 31 . 1 HEC HHA H 9.28 0.05 1 stop_ save_