data_5088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Characterization of Hydrogenobacter thermophilus Cytochromes c(552) Expressed in the Cytoplasm and Periplasm of Escherichia coli ; _BMRB_accession_number 5088 _BMRB_flat_file_name bmr5088.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" 338 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5086 'reduced periplasmic Hydrogenobacter thermophilus cytochrome c-552' 5087 'oxidized periplasmic 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 c-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 81 _Mol_residue_sequence ; MNEQLAKQKGCMACHDLKAK KVGPAYADVAKKYAGRKDAV DYLAGKIKKGGSGVWGSVPM PPQNVTDAEAKQLAQWILSI K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 ASN 3 4 GLU 4 5 GLN 5 6 LEU 6 7 ALA 7 8 LYS 8 9 GLN 9 10 LYS 10 11 GLY 11 12 CYS 12 13 MET 13 14 ALA 14 15 CYS 15 16 HIS 16 17 ASP 17 18 LEU 18 19 LYS 19 20 ALA 20 21 LYS 21 22 LYS 22 23 VAL 23 24 GLY 24 25 PRO 25 26 ALA 26 27 TYR 27 28 ALA 28 29 ASP 29 30 VAL 30 31 ALA 31 32 LYS 32 33 LYS 33 34 TYR 34 35 ALA 35 36 GLY 36 37 ARG 37 38 LYS 38 39 ASP 39 40 ALA 40 41 VAL 41 42 ASP 42 43 TYR 43 44 LEU 44 45 ALA 45 46 GLY 46 47 LYS 47 48 ILE 48 49 LYS 49 50 LYS 50 51 GLY 51 52 GLY 52 53 SER 53 54 GLY 54 55 VAL 55 56 TRP 56 57 GLY 57 58 SER 58 59 VAL 59 60 PRO 60 61 MET 61 62 PRO 62 63 PRO 63 64 GLN 64 65 ASN 65 66 VAL 66 67 THR 67 68 ASP 68 69 ALA 69 70 GLU 70 71 ALA 71 72 LYS 72 73 GLN 73 74 LEU 74 75 ALA 75 76 GLN 76 77 TRP 77 78 ILE 78 79 LEU 79 80 SER 80 81 ILE 81 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 98.77 80 100.00 100.00 4.09e-49 BMRB 10135 cytc 98.77 80 100.00 100.00 4.09e-49 BMRB 17053 Cc6 98.77 80 100.00 100.00 4.09e-49 BMRB 5086 c-552 98.77 80 100.00 100.00 4.09e-49 BMRB 5087 c-552 98.77 80 100.00 100.00 4.09e-49 BMRB 5089 c-552 100.00 81 100.00 100.00 6.54e-50 BMRB 6033 HT-c552 98.77 80 97.50 97.50 4.52e-47 PDB 1AYG "Solution Structure Of Cytochrome C-552, Nmr, 20 Structures" 97.53 80 100.00 100.00 4.54e-48 PDB 1YNR "Crystal Structure Of The Cytochrome C-552 From Hydrogenobacter Thermophilus At 2.0 Resolution" 98.77 80 100.00 100.00 4.09e-49 PDB 2AI5 "Solution Structure Of Cytochrome C552, Determined By Distributed Computing Implementation For Nmr Data" 97.53 80 100.00 100.00 4.54e-48 PDB 3VYM "Dimeric Hydrogenobacter Thermophilus Cytochrome C552" 98.77 80 100.00 100.00 4.09e-49 DBJ BAI69446 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 98.77 98 100.00 100.00 1.69e-49 EMBL CAA40902 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 98.77 98 100.00 100.00 1.69e-49 GB ADO45379 "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" 98.77 98 100.00 100.00 1.69e-49 REF WP_012963626 "cytochrome C' [Hydrogenobacter thermophilus]" 98.77 98 100.00 100.00 1.69e-49 REF YP_003432647 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 98.77 98 100.00 100.00 1.69e-49 REF YP_005511672 "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" 98.77 98 100.00 100.00 1.69e-49 SP P15452 "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552; Flags: Precursor [Hydrogenobacter thermophilus TK-6]" 98.77 98 100.00 100.00 1.69e-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 . 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 cytoplasm 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 na 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 c-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 6 5 LEU HA H 4.14 0.05 1 2 6 5 LEU HB2 H 1.71 0.05 2 3 6 5 LEU HD1 H 0.95 0.05 2 4 6 5 LEU HD2 H 1.02 0.05 2 5 8 7 LYS HA H 4.13 0.05 1 6 8 7 LYS HB2 H 1.93 0.05 2 7 8 7 LYS HB3 H 1.67 0.05 2 8 8 7 LYS HG2 H 1.38 0.05 2 9 8 7 LYS HE2 H 2.97 0.05 2 10 9 8 GLN H H 8.58 0.05 1 11 9 8 GLN HA H 3.96 0.05 1 12 9 8 GLN HB2 H 2.39 0.05 2 13 9 8 GLN HB3 H 2.20 0.05 2 14 9 8 GLN HG2 H 2.54 0.05 2 15 9 8 GLN HG3 H 2.47 0.05 2 16 12 11 CYS HA H 5.01 0.05 1 17 12 11 CYS HB2 H 3.05 0.05 2 18 12 11 CYS HB3 H 2.51 0.05 2 19 13 12 MET H H 7.96 0.05 1 20 13 12 MET HA H 3.85 0.05 1 21 13 12 MET HG2 H 2.02 0.05 2 22 13 12 MET HG3 H 2.32 0.05 2 23 14 13 ALA H H 7.59 0.05 1 24 14 13 ALA HA H 4.02 0.05 1 25 14 13 ALA HB H 1.67 0.05 1 26 15 14 CYS H H 6.54 0.05 1 27 15 14 CYS HA H 4.08 0.05 1 28 15 14 CYS HB2 H 1.73 0.05 2 29 15 14 CYS HB3 H 0.90 0.05 2 30 16 15 HIS H H 6.72 0.05 1 31 16 15 HIS HA H 3.25 0.05 1 32 16 15 HIS HB2 H 0.69 0.05 2 33 16 15 HIS HB3 H -0.18 0.05 2 34 16 15 HIS HD2 H 0.76 0.05 1 35 16 15 HIS HE1 H 0.64 0.05 1 36 16 15 HIS HD1 H 8.95 0.05 1 37 17 16 ASP H H 7.61 0.05 1 38 17 16 ASP HA H 4.13 0.05 1 39 17 16 ASP HB2 H 2.67 0.05 2 40 17 16 ASP HB3 H 1.94 0.05 2 41 18 17 LEU H H 8.27 0.05 1 42 18 17 LEU HA H 3.61 0.05 1 43 18 17 LEU HB2 H 1.67 0.05 2 44 18 17 LEU HB3 H 1.41 0.05 2 45 18 17 LEU HG H 1.67 0.05 1 46 18 17 LEU HD1 H 0.97 0.05 2 47 19 18 LYS H H 8.00 0.05 1 48 19 18 LYS HA H 4.13 0.05 1 49 19 18 LYS HB2 H 1.49 0.05 2 50 19 18 LYS HD2 H 1.49 0.05 2 51 19 18 LYS HE2 H 2.78 0.05 2 52 20 19 ALA H H 8.15 0.05 1 53 20 19 ALA HA H 4.14 0.05 1 54 20 19 ALA HB H 1.09 0.05 1 55 21 20 LYS H H 8.37 0.05 1 56 21 20 LYS HA H 3.49 0.05 1 57 21 20 LYS HB2 H 1.59 0.05 2 58 21 20 LYS HG2 H 1.08 0.05 2 59 21 20 LYS HD2 H 1.59 0.05 2 60 21 20 LYS HE2 H 2.79 0.05 2 61 22 21 LYS H H 7.48 0.05 1 62 22 21 LYS HA H 4.02 0.05 1 63 22 21 LYS HB2 H 1.20 0.05 2 64 22 21 LYS HG2 H 0.91 0.05 2 65 22 21 LYS HD2 H 0.91 0.05 2 66 22 21 LYS HE2 H 2.53 0.05 2 67 23 22 VAL H H 7.12 0.05 1 68 23 22 VAL HA H 3.84 0.05 1 69 23 22 VAL HB H 1.79 0.05 1 70 23 22 VAL HG1 H 1.55 0.05 2 71 23 22 VAL HG2 H 1.10 0.05 2 72 24 23 GLY H H 6.57 0.05 1 73 24 23 GLY HA2 H 3.61 0.05 2 74 24 23 GLY HA3 H 0.09 0.05 2 75 25 24 PRO HA H 3.53 0.05 1 76 25 24 PRO HB2 H 0.85 0.05 2 77 25 24 PRO HB3 H 0.36 0.05 2 78 25 24 PRO HG2 H 0.03 0.05 2 79 25 24 PRO HD2 H 2.85 0.05 2 80 25 24 PRO HD3 H 2.11 0.05 2 81 26 25 ALA H H 8.37 0.05 1 82 26 25 ALA HA H 3.72 0.05 1 83 26 25 ALA HB H 0.62 0.05 1 84 27 26 TYR H H 7.82 0.05 1 85 27 26 TYR HA H 3.99 0.05 1 86 27 26 TYR HB2 H 2.39 0.05 2 87 28 27 ALA H H 8.79 0.05 1 88 28 27 ALA HA H 3.84 0.05 1 89 28 27 ALA HB H 1.29 0.05 1 90 29 28 ASP H H 6.86 0.05 1 91 29 28 ASP HA H 4.58 0.05 1 92 29 28 ASP HB2 H 2.76 0.05 2 93 29 28 ASP HB3 H 2.67 0.05 2 94 30 29 VAL H H 7.63 0.05 1 95 30 29 VAL HA H 3.96 0.05 1 96 30 29 VAL HB H 2.32 0.05 1 97 30 29 VAL HG1 H 1.73 0.05 2 98 30 29 VAL HG2 H 0.79 0.05 2 99 31 30 ALA H H 8.44 0.05 1 100 31 30 ALA HA H 3.90 0.05 1 101 31 30 ALA HB H 1.67 0.05 1 102 32 31 LYS H H 7.36 0.05 1 103 32 31 LYS HA H 3.96 0.05 1 104 32 31 LYS HB2 H 1.94 0.05 2 105 32 31 LYS HB3 H 1.71 0.05 2 106 32 31 LYS HG2 H 1.50 0.05 2 107 32 31 LYS HE2 H 2.96 0.05 2 108 33 32 LYS H H 7.93 0.05 1 109 33 32 LYS HA H 3.85 0.05 1 110 33 32 LYS HB2 H 1.73 0.05 1 111 33 32 LYS HG2 H 0.97 0.05 2 112 33 32 LYS HG3 H 0.33 0.05 2 113 34 33 TYR H H 7.48 0.05 1 114 34 33 TYR HA H 4.22 0.05 1 115 34 33 TYR HB2 H 3.49 0.05 2 116 34 33 TYR HB3 H 2.61 0.05 2 117 34 33 TYR HD1 H 7.47 0.05 3 118 34 33 TYR HE1 H 7.23 0.05 3 119 35 34 ALA H H 7.46 0.05 1 120 35 34 ALA HB H 1.56 0.05 1 121 37 36 ARG H H 7.86 0.05 1 122 37 36 ARG HB2 H 2.20 0.05 2 123 37 36 ARG HB3 H 2.02 0.05 2 124 37 36 ARG HG2 H 1.85 0.05 2 125 37 36 ARG HG3 H 1.68 0.05 2 126 37 36 ARG HD2 H 3.32 0.05 2 127 37 36 ARG HD3 H 2.91 0.05 2 128 37 36 ARG HE H 8.19 0.05 1 129 38 37 LYS H H 9.25 0.05 1 130 38 37 LYS HA H 4.11 0.05 1 131 38 37 LYS HB2 H 1.91 0.05 2 132 38 37 LYS HG2 H 1.55 0.05 2 133 38 37 LYS HD2 H 1.73 0.05 2 134 38 37 LYS HE2 H 3.02 0.05 2 135 39 38 ASP H H 8.78 0.05 1 136 39 38 ASP HA H 5.34 0.05 1 137 39 38 ASP HB2 H 3.02 0.05 2 138 39 38 ASP HB3 H 2.62 0.05 2 139 40 39 ALA H H 7.44 0.05 1 140 40 39 ALA HA H 3.78 0.05 1 141 40 39 ALA HB H 1.73 0.05 1 142 41 40 VAL H H 8.45 0.05 1 143 41 40 VAL HA H 3.40 0.05 1 144 41 40 VAL HB H 2.08 0.05 1 145 41 40 VAL HG1 H 1.01 0.05 2 146 42 41 ASP H H 7.76 0.05 1 147 42 41 ASP HA H 4.30 0.05 1 148 42 41 ASP HB2 H 2.60 0.05 2 149 43 42 TYR H H 8.53 0.05 1 150 43 42 TYR HA H 3.95 0.05 1 151 43 42 TYR HB2 H 3.13 0.05 2 152 43 42 TYR HB3 H 2.66 0.05 2 153 44 43 LEU H H 8.82 0.05 1 154 44 43 LEU HA H 3.49 0.05 1 155 44 43 LEU HB2 H 2.14 0.05 2 156 44 43 LEU HD1 H 1.03 0.05 2 157 45 44 ALA H H 8.78 0.05 1 158 45 44 ALA HA H 3.78 0.05 1 159 45 44 ALA HB H 1.35 0.05 1 160 46 45 GLY H H 7.34 0.05 1 161 46 45 GLY HA2 H 3.60 0.05 2 162 47 46 LYS H H 7.12 0.05 1 163 47 46 LYS HA H 3.37 0.05 1 164 48 47 ILE H H 7.97 0.05 1 165 48 47 ILE HA H 1.78 0.05 1 166 48 47 ILE HB H 1.63 0.05 1 167 48 47 ILE HG12 H 1.30 0.05 2 168 48 47 ILE HG13 H 1.19 0.05 2 169 48 47 ILE HG2 H 0.56 0.05 1 170 48 47 ILE HD1 H 1.19 0.05 1 171 49 48 LYS H H 6.80 0.05 1 172 49 48 LYS HA H 3.61 0.05 1 173 49 48 LYS HB2 H 1.63 0.05 2 174 49 48 LYS HB3 H 1.44 0.05 2 175 49 48 LYS HG2 H 1.26 0.05 2 176 49 48 LYS HD2 H 1.44 0.05 2 177 49 48 LYS HE2 H 2.84 0.05 2 178 50 49 LYS H H 7.88 0.05 1 179 50 49 LYS HA H 3.78 0.05 1 180 50 49 LYS HB2 H 1.85 0.05 2 181 50 49 LYS HB3 H 1.58 0.05 2 182 50 49 LYS HG2 H 1.25 0.05 2 183 50 49 LYS HD2 H 1.49 0.05 2 184 50 49 LYS HE2 H 2.78 0.05 2 185 51 50 GLY H H 6.96 0.05 1 186 51 50 GLY HA2 H 2.96 0.05 2 187 51 50 GLY HA3 H 1.73 0.05 2 188 52 51 GLY H H 7.41 0.05 1 189 52 51 GLY HA2 H 4.08 0.05 2 190 52 51 GLY HA3 H 3.49 0.05 2 191 53 52 SER H H 8.12 0.05 1 192 53 52 SER HA H 4.58 0.05 1 193 53 52 SER HB2 H 3.65 0.05 2 194 53 52 SER HB3 H 3.56 0.05 2 195 54 53 GLY H H 8.01 0.05 1 196 54 53 GLY HA2 H 4.65 0.05 2 197 54 53 GLY HA3 H 3.99 0.05 2 198 55 54 VAL H H 10.40 0.05 1 199 55 54 VAL HA H 3.78 0.05 1 200 55 54 VAL HB H 2.55 0.05 1 201 55 54 VAL HG1 H 1.14 0.05 2 202 55 54 VAL HG2 H 0.68 0.05 2 203 56 55 TRP H H 10.56 0.05 1 204 56 55 TRP HA H 4.57 0.05 1 205 56 55 TRP HB2 H 3.78 0.05 2 206 56 55 TRP HB3 H 3.54 0.05 2 207 56 55 TRP HE3 H 8.02 0.05 1 208 56 55 TRP HZ2 H 7.03 0.05 1 209 56 55 TRP HZ3 H 7.27 0.05 1 210 56 55 TRP HH2 H 7.59 0.05 1 211 58 57 SER H H 8.93 0.05 1 212 58 57 SER HB2 H 4.10 0.05 2 213 58 57 SER HB3 H 3.98 0.05 2 214 59 58 VAL H H 7.78 0.05 1 215 59 58 VAL HA H 4.44 0.05 1 216 59 58 VAL HB H 2.30 0.05 1 217 59 58 VAL HG1 H 1.36 0.05 2 218 59 58 VAL HG2 H 1.29 0.05 2 219 60 59 PRO HB2 H 2.18 0.05 2 220 60 59 PRO HB3 H 1.47 0.05 2 221 60 59 PRO HG2 H 2.08 0.05 2 222 61 60 MET H H 8.56 0.05 1 223 61 60 MET HA H 3.52 0.05 1 224 61 60 MET HB2 H -0.61 0.05 2 225 61 60 MET HG2 H -1.09 0.05 2 226 62 61 PRO HA H 4.32 0.05 1 227 62 61 PRO HB2 H 1.85 0.05 2 228 62 61 PRO HB3 H 1.44 0.05 2 229 62 61 PRO HG2 H 2.21 0.05 2 230 62 61 PRO HG3 H 1.96 0.05 2 231 62 61 PRO HD2 H 3.85 0.05 2 232 62 61 PRO HD3 H 2.50 0.05 2 233 63 62 PRO HA H 3.31 0.05 1 234 63 62 PRO HB2 H 1.97 0.05 2 235 63 62 PRO HG2 H 1.73 0.05 2 236 63 62 PRO HD2 H 3.37 0.05 2 237 63 62 PRO HD3 H 3.31 0.05 2 238 64 63 GLN H H 7.26 0.05 1 239 64 63 GLN HA H 4.06 0.05 1 240 64 63 GLN HB2 H 1.85 0.05 2 241 64 63 GLN HB3 H 1.63 0.05 2 242 64 63 GLN HG2 H 1.32 0.05 2 243 64 63 GLN HG3 H 1.09 0.05 2 244 64 63 GLN HE21 H 6.77 0.05 2 245 64 63 GLN HE22 H 6.35 0.05 2 246 65 64 ASN H H 8.96 0.05 1 247 65 64 ASN HA H 4.38 0.05 1 248 65 64 ASN HB2 H 2.91 0.05 2 249 65 64 ASN HB3 H 2.67 0.05 2 250 65 64 ASN HD21 H 7.68 0.05 2 251 65 64 ASN HD22 H 6.92 0.05 2 252 66 65 VAL H H 7.44 0.05 1 253 66 65 VAL HB H 2.37 0.05 1 254 66 65 VAL HG1 H 0.80 0.05 2 255 66 65 VAL HG2 H 0.62 0.05 2 256 67 66 THR H H 9.17 0.05 1 257 67 66 THR HA H 4.19 0.05 1 258 67 66 THR HG2 H 1.27 0.05 1 259 68 67 ASP H H 8.91 0.05 1 260 68 67 ASP HA H 4.08 0.05 1 261 68 67 ASP HB2 H 2.61 0.05 2 262 69 68 ALA H H 8.38 0.05 1 263 69 68 ALA HA H 3.96 0.05 1 264 69 68 ALA HB H 1.44 0.05 1 265 71 70 ALA H H 8.86 0.05 1 266 71 70 ALA HA H 3.84 0.05 1 267 71 70 ALA HB H 1.56 0.05 1 268 72 71 LYS H H 7.95 0.05 1 269 72 71 LYS HA H 3.91 0.05 1 270 72 71 LYS HB2 H 1.86 0.05 2 271 72 71 LYS HG2 H 1.26 0.05 2 272 72 71 LYS HD2 H 1.63 0.05 2 273 72 71 LYS HE2 H 2.92 0.05 2 274 73 72 GLN H H 8.06 0.05 1 275 73 72 GLN HA H 3.99 0.05 1 276 73 72 GLN HB2 H 2.26 0.05 2 277 73 72 GLN HB3 H 2.08 0.05 2 278 73 72 GLN HG2 H 2.55 0.05 2 279 73 72 GLN HG3 H 2.37 0.05 2 280 73 72 GLN HE21 H 7.53 0.05 2 281 73 72 GLN HE22 H 6.81 0.05 2 282 74 73 LEU H H 8.98 0.05 1 283 74 73 LEU HA H 4.14 0.05 1 284 74 73 LEU HB2 H 2.38 0.05 2 285 74 73 LEU HB3 H 1.67 0.05 2 286 74 73 LEU HG H 2.02 0.05 1 287 74 73 LEU HD1 H 1.14 0.05 2 288 75 74 ALA H H 8.53 0.05 1 289 75 74 ALA HA H 3.93 0.05 1 290 75 74 ALA HB H 1.72 0.05 1 291 76 75 GLN H H 8.39 0.05 1 292 76 75 GLN HA H 3.79 0.05 1 293 76 75 GLN HB2 H 2.36 0.05 2 294 76 75 GLN HB3 H 2.13 0.05 2 295 76 75 GLN HG2 H 2.63 0.05 2 296 76 75 GLN HG3 H 2.36 0.05 2 297 76 75 GLN HE21 H 7.41 0.05 2 298 76 75 GLN HE22 H 6.93 0.05 2 299 77 76 TRP H H 8.13 0.05 1 300 77 76 TRP HA H 4.12 0.05 1 301 77 76 TRP HB2 H 3.73 0.05 2 302 77 76 TRP HB3 H 3.37 0.05 2 303 77 76 TRP HD1 H 7.24 0.05 1 304 77 76 TRP HE1 H 10.35 0.05 1 305 77 76 TRP HE3 H 7.58 0.05 1 306 77 76 TRP HZ2 H 6.84 0.05 1 307 77 76 TRP HZ3 H 6.49 0.05 1 308 77 76 TRP HH2 H 7.36 0.05 1 309 78 77 ILE H H 8.85 0.05 1 310 78 77 ILE HA H 2.49 0.05 1 311 78 77 ILE HG12 H 0.62 0.05 2 312 79 78 LEU H H 7.74 0.05 1 313 79 78 LEU HA H 3.72 0.05 1 314 79 78 LEU HB2 H 1.67 0.05 2 315 79 78 LEU HG H 1.67 0.05 1 316 79 78 LEU HD1 H 1.01 0.05 2 317 79 78 LEU HD2 H 0.86 0.05 2 318 80 79 SER H H 7.77 0.05 1 319 80 79 SER HA H 4.54 0.05 1 320 80 79 SER HB2 H 4.22 0.05 2 321 80 79 SER HB3 H 3.87 0.05 2 322 81 80 ILE H H 7.24 0.05 1 323 81 80 ILE HA H 3.55 0.05 1 324 81 80 ILE HB H 1.61 0.05 1 325 81 80 ILE HG12 H 0.97 0.05 2 326 81 80 ILE HG13 H 0.78 0.05 2 327 81 80 ILE HG2 H 0.62 0.05 1 328 81 80 ILE HD1 H -0.09 0.05 1 329 82 81 LYS H H 7.71 0.05 1 330 82 81 LYS HA H 4.01 0.05 1 331 82 81 LYS HE2 H 2.97 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 HAB H 6.15 0.05 1 2 . 1 HEC HBB1 H 1.96 0.05 1 3 . 1 HEC HBB2 H 1.96 0.05 1 4 . 1 HEC HAC H 6.21 0.05 1 5 . 1 HEC HBC1 H 2.38 0.05 1 6 . 1 HEC HBC2 H 2.38 0.05 1 7 . 1 HEC HBC3 H 2.38 0.05 1 stop_ save_