data_5333 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Redox-Coupled Conformational Alternations in Cytochrome c3 from D. vulgaris Miyazaki F on the Basis of its Reduced Solution Structure ; _BMRB_accession_number 5333 _BMRB_flat_file_name bmr5333.str _Entry_type original _Submission_date 2002-03-26 _Accession_date 2002-03-26 _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 Harada Erisa . . 2 Fukuoka Yuki . . 3 Ohmura Tomoaki . . 4 Fukunishi Arima . . 5 Kawai Gota . . 6 Fujiwara Toshimichi . . 7 Akutsu Hideo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 708 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-13 original author . stop_ _Original_release_date 2002-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Redox-coupled Conformational Alternations in Cytochrome c3 from D. vulgaris Miyazaki F on the Basis of its Reduced Solution Structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22050881 _PubMed_ID 12054869 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harada Erisa . . 2 Fukuoka Yuki . . 3 Ohmura Tomoaki . . 4 Fukunishi Arima . . 5 Kawai Gota . . 6 Fujiwara Toshimichi . . 7 Akutsu Hideo . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 319 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 767 _Page_last 778 _Year 2002 _Details . loop_ _Keyword Desulfovibrio 'cytochrome c3' NMR structure oxidation-reduction stop_ save_ ################################## # Molecular system description # ################################## save_system_cyt_c3 _Saveframe_category molecular_system _Mol_system_name 'cytochrome c3' _Abbreviation_common 'cyt c3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c3 peptide' $cytochrome_c3 'heme 1' $HEM 'heme 2' $HEM 'heme 3' $HEM 'heme 4' $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome_c3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c3' _Abbreviation_common 'cyt c3' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; APKAPADGLKMDKTKQPVVF NHSTHKAVKCGDCHHPVNGK EDYQKCATAGCHDNMDKKDK SAKGYYHAMHDKGTKFKSCV GCHLETAGADAAKKKELTGC KGSKCHS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 LYS 4 ALA 5 PRO 6 ALA 7 ASP 8 GLY 9 LEU 10 LYS 11 MET 12 ASP 13 LYS 14 THR 15 LYS 16 GLN 17 PRO 18 VAL 19 VAL 20 PHE 21 ASN 22 HIS 23 SER 24 THR 25 HIS 26 LYS 27 ALA 28 VAL 29 LYS 30 CYS 31 GLY 32 ASP 33 CYS 34 HIS 35 HIS 36 PRO 37 VAL 38 ASN 39 GLY 40 LYS 41 GLU 42 ASP 43 TYR 44 GLN 45 LYS 46 CYS 47 ALA 48 THR 49 ALA 50 GLY 51 CYS 52 HIS 53 ASP 54 ASN 55 MET 56 ASP 57 LYS 58 LYS 59 ASP 60 LYS 61 SER 62 ALA 63 LYS 64 GLY 65 TYR 66 TYR 67 HIS 68 ALA 69 MET 70 HIS 71 ASP 72 LYS 73 GLY 74 THR 75 LYS 76 PHE 77 LYS 78 SER 79 CYS 80 VAL 81 GLY 82 CYS 83 HIS 84 LEU 85 GLU 86 THR 87 ALA 88 GLY 89 ALA 90 ASP 91 ALA 92 ALA 93 LYS 94 LYS 95 LYS 96 GLU 97 LEU 98 THR 99 GLY 100 CYS 101 LYS 102 GLY 103 SER 104 LYS 105 CYS 106 HIS 107 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 6572 Cyt_c3 100.00 107 100.00 100.00 1.26e-68 PDB 1IT1 "Solution Structures Of Ferrocytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 100.00 100.00 1.26e-68 PDB 1J0O "High Resolution Crystal Structure Of The Wild Type Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 100.00 100.00 1.26e-68 PDB 1J0P "Three Dimensional Structure Of The Y43l Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 108 99.07 99.07 8.49e-68 PDB 1WR5 "Three Dimensional Structure Of The E41k Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 108 99.07 100.00 5.92e-68 PDB 2CDV "Refined Structure Of Cytochrome C3 At 1.8 Angstroms Resolution" 100.00 107 99.07 100.00 3.88e-68 PDB 2EWI "The F20y Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 100.00 4.32e-68 PDB 2EWK "The T24v Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 99.07 5.20e-68 PDB 2EWU "The F20h Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 99.07 2.79e-67 PDB 2FFN "The E41q Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 100.00 100.00 1.26e-68 PDB 2YXC "The H25m Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 99.07 1.48e-67 PDB 2YYW "The F20m Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 99.07 8.98e-68 PDB 2YYX "The Y65a Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 99.07 1.71e-67 PDB 2Z47 "The Y66l Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" 100.00 107 99.07 99.07 1.30e-67 DBJ BAA06511 "pre-cytochrome c3 [Desulfovibrio vulgaris str. 'Miyazaki F']" 100.00 130 100.00 100.00 2.60e-69 GB ACL09439 "cytochrome c class III [Desulfovibrio vulgaris str. 'Miyazaki F']" 100.00 130 100.00 100.00 2.60e-69 GB EGY24874 "cytochrome c3 [Desulfovibrio sp. A2]" 100.00 130 97.20 99.07 1.81e-67 PRF 0607221A "cytochrome c3" 100.00 107 99.07 100.00 3.88e-68 PRF 1916446A "cytochrome c3" 100.00 130 100.00 100.00 2.60e-69 REF WP_007526318 "cytochrome C [Desulfovibrio sp. A2]" 100.00 130 97.20 99.07 1.81e-67 REF WP_015946129 "cytochrome C [Desulfovibrio vulgaris]" 100.00 130 100.00 100.00 2.60e-69 REF YP_002436907 "cytochrome C class III [Desulfovibrio vulgaris str. 'Miyazaki F']" 100.00 130 100.00 100.00 2.60e-69 SP P00132 "RecName: Full=Cytochrome c3; Flags: Precursor [Desulfovibrio vulgaris str. 'Miyazaki F']" 100.00 130 100.00 100.00 2.60e-69 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _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 Fri Jun 10 14:10:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 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 . ? 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 . ? 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 . ? 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 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 _Details $cytochrome_c3 . 883 Bacteria . Desulfovibrio vulgaris 'Miyazaki F' 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_c3 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cytochrome_c3 . mM 1.0 2.0 [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_software _Saveframe_category software _Name NMR-Pipe/Pipp _Version 4.0 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample save_ save_E-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditon _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 na temperature 303 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_shift1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' NOESY DQF-COSY E-COSY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditon _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cytochrome c3 peptide' _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 ALA HA H 4.68 0.02 1 2 . 1 ALA HB H 1.49 0.02 1 3 . 2 PRO HA H 4.61 0.02 1 4 . 2 PRO HB2 H 2.45 0.02 2 5 . 2 PRO HB3 H 2.18 0.02 2 6 . 2 PRO HG2 H 2.23 0.02 1 7 . 2 PRO HG3 H 2.23 0.02 1 8 . 2 PRO HD2 H 3.89 0.02 2 9 . 2 PRO HD3 H 3.66 0.02 2 10 . 3 LYS H H 8.27 0.02 1 11 . 3 LYS HA H 4.43 0.02 1 12 . 3 LYS HB2 H 1.71 0.02 2 13 . 3 LYS HB3 H 1.67 0.02 2 14 . 3 LYS HG2 H 1.27 0.02 1 15 . 3 LYS HG3 H 1.27 0.02 1 16 . 3 LYS HD2 H 1.80 0.02 1 17 . 3 LYS HD3 H 1.80 0.02 1 18 . 3 LYS HE2 H 2.89 0.02 1 19 . 3 LYS HE3 H 2.89 0.02 1 20 . 3 LYS N N 120.7 0.05 1 21 . 4 ALA H H 8.23 0.02 1 22 . 4 ALA HA H 3.44 0.02 1 23 . 4 ALA HB H -0.17 0.02 1 24 . 4 ALA N N 127.3 0.05 1 25 . 5 PRO HA H 3.77 0.02 1 26 . 5 PRO HB2 H 0.58 0.02 2 27 . 5 PRO HB3 H 1.73 0.02 2 28 . 5 PRO HG2 H -0.60 0.02 2 29 . 5 PRO HG3 H 0.78 0.02 2 30 . 5 PRO HD2 H -1.90 0.02 2 31 . 5 PRO HD3 H 1.88 0.02 2 32 . 6 ALA H H 7.52 0.02 1 33 . 6 ALA HA H 3.79 0.02 1 34 . 6 ALA HB H 1.12 0.02 1 35 . 6 ALA N N 119.6 0.05 1 36 . 7 ASP H H 7.98 0.02 1 37 . 7 ASP HA H 4.47 0.02 1 38 . 7 ASP HB2 H 2.17 0.02 1 39 . 7 ASP HB3 H 2.54 0.02 1 40 . 7 ASP N N 119.8 0.05 1 41 . 8 GLY H H 8.27 0.02 1 42 . 8 GLY HA2 H 3.84 0.02 2 43 . 8 GLY HA3 H 3.27 0.02 2 44 . 8 GLY N N 105.6 0.05 1 45 . 9 LEU H H 7.22 0.02 1 46 . 9 LEU HA H 4.24 0.02 1 47 . 9 LEU HB2 H 2.01 0.02 2 48 . 9 LEU HB3 H 1.97 0.02 2 49 . 9 LEU HG H 1.63 0.02 1 50 . 9 LEU HD1 H 0.74 0.02 1 51 . 9 LEU HD2 H 0.95 0.02 1 52 . 9 LEU N N 122.1 0.05 1 53 . 10 LYS H H 8.73 0.02 1 54 . 10 LYS HA H 4.61 0.02 1 55 . 10 LYS HB2 H 1.86 0.02 2 56 . 10 LYS HB3 H 1.83 0.02 2 57 . 10 LYS HG2 H 1.45 0.02 2 58 . 10 LYS HG3 H 1.35 0.02 2 59 . 10 LYS HD2 H 1.73 0.02 1 60 . 10 LYS HD3 H 1.73 0.02 1 61 . 10 LYS HE2 H 2.95 0.02 2 62 . 10 LYS HE3 H 3.05 0.02 2 63 . 10 LYS N N 124.6 0.05 1 64 . 11 MET H H 9.76 0.02 1 65 . 11 MET HA H 4.85 0.02 1 66 . 11 MET HB2 H 3.08 0.02 1 67 . 11 MET HB3 H 3.08 0.02 1 68 . 11 MET HG2 H 3.08 0.02 1 69 . 11 MET HG3 H 3.08 0.02 1 70 . 11 MET HE H 1.75 0.02 1 71 . 11 MET N N 131.8 0.05 1 72 . 12 ASP H H 8.12 0.02 1 73 . 12 ASP HA H 5.23 0.02 1 74 . 12 ASP HB2 H 3.09 0.02 2 75 . 12 ASP HB3 H 2.27 0.02 2 76 . 12 ASP N N 124.6 0.05 1 77 . 13 LYS H H 11.00 0.02 1 78 . 13 LYS HA H 4.42 0.02 1 79 . 13 LYS HB2 H 2.24 0.02 2 80 . 13 LYS HB3 H 2.13 0.02 2 81 . 13 LYS HG2 H 1.78 0.02 1 82 . 13 LYS HG3 H 1.78 0.02 1 83 . 13 LYS HD2 H 1.16 0.02 1 84 . 13 LYS HD3 H 1.16 0.02 1 85 . 13 LYS HE2 H 2.95 0.02 1 86 . 13 LYS HE3 H 2.95 0.02 1 87 . 13 LYS N N 123.5 0.05 1 88 . 14 THR H H 11.00 0.02 1 89 . 14 THR HA H 5.20 0.02 1 90 . 14 THR HB H 5.20 0.02 1 91 . 14 THR HG2 H 2.08 0.02 1 92 . 14 THR N N 115.4 0.05 1 93 . 15 LYS H H 8.58 0.02 1 94 . 15 LYS HA H 4.47 0.02 1 95 . 15 LYS HB2 H 2.08 0.02 1 96 . 15 LYS HB3 H 2.08 0.02 1 97 . 15 LYS HG2 H 1.74 0.02 1 98 . 15 LYS HG3 H 1.74 0.02 1 99 . 15 LYS HD2 H 1.85 0.02 1 100 . 15 LYS HD3 H 1.85 0.02 1 101 . 15 LYS HE2 H 3.16 0.02 1 102 . 15 LYS HE3 H 3.16 0.02 1 103 . 15 LYS N N 114.4 0.05 1 104 . 16 GLN H H 9.32 0.02 1 105 . 16 GLN HA H 4.50 0.02 1 106 . 16 GLN HB2 H 1.15 0.02 2 107 . 16 GLN HB3 H 0.50 0.02 2 108 . 16 GLN HG2 H 1.78 0.02 2 109 . 16 GLN HG3 H 1.65 0.02 2 110 . 16 GLN HE21 H 4.86 0.02 2 111 . 16 GLN HE22 H 2.10 0.02 2 112 . 16 GLN N N 121.8 0.05 1 113 . 16 GLN NE2 N 104.5 0.05 1 114 . 17 PRO HA H 5.41 0.02 1 115 . 17 PRO HB2 H 1.73 0.02 2 116 . 17 PRO HB3 H 2.28 0.02 2 117 . 17 PRO HG2 H 1.94 0.02 1 118 . 17 PRO HG3 H 1.94 0.02 1 119 . 17 PRO HD2 H 3.38 0.02 2 120 . 17 PRO HD3 H 3.17 0.02 2 121 . 18 VAL H H 9.11 0.02 1 122 . 18 VAL HA H 4.37 0.02 1 123 . 18 VAL HB H 2.46 0.02 1 124 . 18 VAL HG1 H 0.16 0.02 1 125 . 18 VAL HG2 H 1.74 0.02 1 126 . 18 VAL N N 124.3 0.05 1 127 . 19 VAL H H 8.24 0.02 1 128 . 19 VAL HA H 4.65 0.02 1 129 . 19 VAL HB H 2.03 0.02 1 130 . 19 VAL HG1 H 0.74 0.02 1 131 . 19 VAL HG2 H 0.96 0.02 1 132 . 19 VAL N N 126.6 0.05 1 133 . 20 PHE H H 9.54 0.02 1 134 . 20 PHE HA H 4.65 0.02 1 135 . 20 PHE HB2 H 3.34 0.02 1 136 . 20 PHE HB3 H 2.74 0.02 1 137 . 20 PHE HD1 H 7.14 0.02 1 138 . 20 PHE HD2 H 4.89 0.02 1 139 . 20 PHE HE1 H 0.80 0.02 1 140 . 20 PHE HE2 H 3.84 0.02 1 141 . 20 PHE HZ H 4.55 0.02 1 142 . 20 PHE N N 128.2 0.05 1 143 . 21 ASN H H 7.95 0.02 1 144 . 21 ASN HA H 4.23 0.02 1 145 . 21 ASN HB2 H 2.08 0.02 2 146 . 21 ASN HB3 H 1.82 0.02 2 147 . 21 ASN HD21 H 8.64 0.02 2 148 . 21 ASN HD22 H 6.46 0.02 2 149 . 21 ASN N N 127.7 0.05 1 150 . 21 ASN ND2 N 118.5 0.05 1 151 . 22 HIS H H 7.59 0.02 1 152 . 22 HIS HA H 1.46 0.02 1 153 . 22 HIS HB2 H 1.19 0.02 2 154 . 22 HIS HB3 H 1.03 0.02 2 155 . 22 HIS HD1 H 9.33 0.02 1 156 . 22 HIS HD2 H 0.73 0.02 1 157 . 22 HIS HE1 H 1.43 0.02 1 158 . 22 HIS N N 126.6 0.05 1 159 . 22 HIS ND1 N 164.0 0.05 1 160 . 23 SER H H 9.10 0.02 1 161 . 23 SER HA H 3.46 0.02 1 162 . 23 SER HB2 H 3.45 0.02 2 163 . 23 SER HB3 H 3.43 0.02 2 164 . 23 SER N N 118.1 0.05 1 165 . 24 THR H H 5.76 0.02 1 166 . 24 THR HA H 3.27 0.02 1 167 . 24 THR HB H 2.61 0.02 1 168 . 24 THR HG2 H -0.18 0.02 1 169 . 24 THR N N 118.8 0.05 1 170 . 25 HIS H H 5.89 0.02 1 171 . 25 HIS HA H 3.14 0.02 1 172 . 25 HIS HB2 H 0.77 0.02 1 173 . 25 HIS HB3 H 2.30 0.02 1 174 . 25 HIS HD1 H 6.80 0.02 1 175 . 25 HIS HD2 H 1.04 0.02 1 176 . 25 HIS HE1 H 1.65 0.02 1 177 . 25 HIS N N 116.9 0.05 1 178 . 25 HIS ND1 N 162.2 0.05 1 179 . 26 LYS H H 6.37 0.02 1 180 . 26 LYS HA H 4.08 0.02 1 181 . 26 LYS HB2 H 1.74 0.02 1 182 . 26 LYS HB3 H 1.74 0.02 1 183 . 26 LYS HG2 H 1.31 0.02 1 184 . 26 LYS HG3 H 1.31 0.02 1 185 . 26 LYS HD2 H 1.53 0.02 1 186 . 26 LYS HD3 H 1.53 0.02 1 187 . 26 LYS HE2 H 2.85 0.02 1 188 . 26 LYS HE3 H 2.85 0.02 1 189 . 26 LYS N N 117.1 0.05 1 190 . 27 ALA H H 8.52 0.02 1 191 . 27 ALA HA H 4.44 0.02 1 192 . 27 ALA HB H 1.53 0.02 1 193 . 27 ALA N N 121.1 0.05 1 194 . 28 VAL H H 8.03 0.02 1 195 . 28 VAL HA H 4.40 0.02 1 196 . 28 VAL HB H 2.03 0.02 1 197 . 28 VAL HG1 H 1.72 0.02 1 198 . 28 VAL HG2 H 1.32 0.02 1 199 . 28 VAL N N 122.9 0.05 1 200 . 29 LYS H H 8.78 0.02 1 201 . 29 LYS HA H 4.60 0.02 1 202 . 29 LYS HB2 H 1.84 0.02 2 203 . 29 LYS HB3 H 1.88 0.02 2 204 . 29 LYS HG2 H 1.65 0.02 2 205 . 29 LYS HG3 H 1.62 0.02 2 206 . 29 LYS HD2 H 1.75 0.02 1 207 . 29 LYS HD3 H 1.75 0.02 1 208 . 29 LYS HE2 H 3.05 0.02 1 209 . 29 LYS HE3 H 3.05 0.02 1 210 . 29 LYS N N 126.2 0.05 1 211 . 30 CYS H H 8.41 0.02 1 212 . 30 CYS HA H 5.14 0.02 1 213 . 30 CYS HB2 H 2.47 0.02 2 214 . 30 CYS HB3 H 2.48 0.02 2 215 . 30 CYS N N 118.4 0.05 1 216 . 31 GLY H H 8.41 0.02 1 217 . 31 GLY HA2 H 3.12 0.02 1 218 . 31 GLY HA3 H 3.25 0.02 1 219 . 31 GLY N N 101.6 0.05 1 220 . 32 ASP H H 7.82 0.02 1 221 . 32 ASP HA H 4.38 0.02 1 222 . 32 ASP HB2 H 3.17 0.02 1 223 . 32 ASP HB3 H 2.79 0.02 1 224 . 32 ASP N N 119.9 0.05 1 225 . 33 CYS H H 6.35 0.02 1 226 . 33 CYS HA H 4.60 0.02 1 227 . 33 CYS HB2 H 1.44 0.02 1 228 . 33 CYS HB3 H 2.19 0.02 1 229 . 33 CYS N N 115.7 0.05 1 230 . 34 HIS H H 6.44 0.02 1 231 . 34 HIS HA H 2.22 0.02 1 232 . 34 HIS HB2 H 0.72 0.02 1 233 . 34 HIS HB3 H 1.05 0.02 1 234 . 34 HIS HD1 H 9.27 0.02 1 235 . 34 HIS HD2 H 0.56 0.02 1 236 . 34 HIS HE1 H 1.14 0.02 1 237 . 34 HIS N N 116.8 0.05 1 238 . 34 HIS ND1 N 161.8 0.05 1 239 . 35 HIS H H 4.45 0.02 1 240 . 35 HIS HA H 3.01 0.02 1 241 . 35 HIS HB2 H 0.21 0.02 2 242 . 35 HIS HB3 H -0.16 0.02 2 243 . 35 HIS HD1 H 6.97 0.02 1 244 . 35 HIS HD2 H 0.91 0.02 1 245 . 35 HIS HE1 H 0.79 0.02 1 246 . 35 HIS N N 119.7 0.05 1 247 . 35 HIS ND1 N 164.8 0.05 1 248 . 36 PRO HA H 3.57 0.02 1 249 . 36 PRO HB2 H 1.16 0.02 1 250 . 36 PRO HB3 H 1.16 0.02 1 251 . 36 PRO HG2 H 1.43 0.02 1 252 . 36 PRO HG3 H 1.43 0.02 1 253 . 36 PRO HD2 H 3.01 0.02 2 254 . 36 PRO HD3 H 2.45 0.02 2 255 . 37 VAL H H 7.83 0.02 1 256 . 37 VAL HA H 3.58 0.02 1 257 . 37 VAL HB H 1.43 0.02 1 258 . 37 VAL HG1 H 0.83 0.02 1 259 . 37 VAL HG2 H -0.24 0.02 1 260 . 37 VAL N N 122.0 0.05 1 261 . 38 ASN H H 9.44 0.02 1 262 . 38 ASN HA H 4.29 0.02 1 263 . 38 ASN HB2 H 2.98 0.02 1 264 . 38 ASN HB3 H 2.72 0.02 1 265 . 38 ASN HD21 H 7.70 0.02 2 266 . 38 ASN HD22 H 6.98 0.02 2 267 . 38 ASN N N 126.5 0.05 1 268 . 38 ASN ND2 N 113.0 0.05 1 269 . 39 GLY H H 8.47 0.02 1 270 . 39 GLY HA2 H 3.94 0.02 2 271 . 39 GLY HA3 H 3.37 0.02 2 272 . 39 GLY N N 103.2 0.05 1 273 . 40 LYS H H 7.48 0.02 1 274 . 40 LYS HA H 4.34 0.02 1 275 . 40 LYS HB2 H 1.52 0.02 1 276 . 40 LYS HB3 H 1.52 0.02 1 277 . 40 LYS HG2 H 1.16 0.02 2 278 . 40 LYS HG3 H 1.13 0.02 2 279 . 40 LYS HD2 H 1.57 0.02 1 280 . 40 LYS HD3 H 1.57 0.02 1 281 . 40 LYS HE2 H 2.88 0.02 1 282 . 40 LYS HE3 H 2.88 0.02 1 283 . 40 LYS N N 120.2 0.05 1 284 . 41 GLU H H 8.24 0.02 1 285 . 41 GLU HA H 3.79 0.02 1 286 . 41 GLU HB2 H 1.44 0.02 2 287 . 41 GLU HB3 H 1.59 0.02 2 288 . 41 GLU HG2 H 0.60 0.02 2 289 . 41 GLU HG3 H -0.10 0.02 2 290 . 41 GLU N N 124.3 0.05 1 291 . 42 ASP H H 7.61 0.02 1 292 . 42 ASP HA H 3.91 0.02 1 293 . 42 ASP HB2 H 2.09 0.02 2 294 . 42 ASP HB3 H 1.98 0.02 2 295 . 42 ASP N N 124.3 0.05 1 296 . 43 TYR H H 7.69 0.02 1 297 . 43 TYR HA H 2.49 0.02 1 298 . 43 TYR HB2 H 2.48 0.02 2 299 . 43 TYR HB3 H 2.41 0.02 2 300 . 43 TYR HD1 H 5.62 0.02 1 301 . 43 TYR HD2 H 5.62 0.02 1 302 . 43 TYR HE1 H 6.10 0.02 1 303 . 43 TYR HE2 H 6.10 0.02 1 304 . 43 TYR N N 122.8 0.05 1 305 . 44 GLN H H 6.61 0.02 1 306 . 44 GLN HA H 4.83 0.02 1 307 . 44 GLN HB2 H 1.98 0.02 1 308 . 44 GLN HB3 H 1.98 0.02 1 309 . 44 GLN HG2 H 2.11 0.02 2 310 . 44 GLN HG3 H 2.29 0.02 2 311 . 44 GLN HE21 H 7.44 0.02 2 312 . 44 GLN HE22 H 6.84 0.02 2 313 . 44 GLN N N 119.4 0.05 1 314 . 44 GLN NE2 N 110.9 0.05 1 315 . 45 LYS H H 9.16 0.02 1 316 . 45 LYS HA H 5.04 0.02 1 317 . 45 LYS HB2 H 2.35 0.02 2 318 . 45 LYS HB3 H 2.48 0.02 2 319 . 45 LYS HG2 H 2.60 0.02 1 320 . 45 LYS HG3 H 2.60 0.02 1 321 . 45 LYS HD2 H 2.28 0.02 2 322 . 45 LYS HD3 H 2.17 0.02 2 323 . 45 LYS HE2 H 3.50 0.02 2 324 . 45 LYS HE3 H 3.43 0.02 2 325 . 45 LYS N N 117.0 0.05 1 326 . 46 CYS H H 8.68 0.02 1 327 . 46 CYS HA H 5.06 0.02 1 328 . 46 CYS HB2 H 2.52 0.02 1 329 . 46 CYS HB3 H 2.39 0.02 1 330 . 46 CYS N N 121.8 0.05 1 331 . 47 ALA H H 8.37 0.02 1 332 . 47 ALA HA H 4.02 0.02 1 333 . 47 ALA HB H 1.10 0.02 1 334 . 47 ALA N N 114.7 0.05 1 335 . 48 THR H H 7.17 0.02 1 336 . 48 THR HA H 3.82 0.02 1 337 . 48 THR HB H 4.13 0.02 1 338 . 48 THR HG2 H 1.47 0.02 1 339 . 48 THR N N 117.7 0.05 1 340 . 49 ALA H H 8.42 0.02 1 341 . 49 ALA HA H 4.17 0.02 1 342 . 49 ALA HB H 1.39 0.02 1 343 . 49 ALA N N 128.7 0.05 1 344 . 50 GLY H H 8.79 0.02 1 345 . 50 GLY HA2 H 4.42 0.02 2 346 . 50 GLY HA3 H 3.61 0.02 2 347 . 50 GLY N N 112.6 0.05 1 348 . 51 CYS H H 8.32 0.02 1 349 . 51 CYS HA H 4.09 0.02 1 350 . 51 CYS HB2 H 2.77 0.02 2 351 . 51 CYS HB3 H 1.69 0.02 2 352 . 51 CYS N N 128.5 0.05 1 353 . 52 HIS H H 6.32 0.02 1 354 . 52 HIS HA H 3.28 0.02 1 355 . 52 HIS HB2 H 1.40 0.02 2 356 . 52 HIS HB3 H 1.16 0.02 2 357 . 52 HIS HD1 H 7.41 0.02 1 358 . 52 HIS HD2 H 0.81 0.02 1 359 . 52 HIS HE1 H 1.12 0.02 1 360 . 52 HIS N N 122.5 0.05 1 361 . 52 HIS ND1 N 162.9 0.05 1 362 . 53 ASP H H 7.21 0.02 1 363 . 53 ASP HA H 4.12 0.02 1 364 . 53 ASP HB2 H 2.82 0.02 2 365 . 53 ASP HB3 H 2.01 0.02 2 366 . 53 ASP N N 115.4 0.05 1 367 . 54 ASN H H 8.29 0.02 1 368 . 54 ASN HA H 4.79 0.02 1 369 . 54 ASN HB2 H 2.71 0.02 2 370 . 54 ASN HB3 H 2.37 0.02 2 371 . 54 ASN HD21 H 7.88 0.02 2 372 . 54 ASN HD22 H 7.08 0.02 2 373 . 54 ASN N N 118.5 0.05 1 374 . 54 ASN ND2 N 122.0 0.05 1 375 . 55 MET H H 8.85 0.02 1 376 . 55 MET HA H 4.75 0.02 1 377 . 55 MET HB2 H 2.01 0.02 2 378 . 55 MET HB3 H 2.36 0.02 2 379 . 55 MET HG2 H 3.08 0.02 1 380 . 55 MET HG3 H 3.08 0.02 1 381 . 55 MET HE H 2.67 0.02 1 382 . 55 MET N N 126.4 0.05 1 383 . 56 ASP H H 7.65 0.02 1 384 . 56 ASP HA H 4.56 0.02 1 385 . 56 ASP HB2 H 2.90 0.02 2 386 . 56 ASP HB3 H 2.61 0.02 2 387 . 56 ASP N N 121.1 0.05 1 388 . 57 LYS H H 8.48 0.02 1 389 . 57 LYS HA H 4.00 0.02 1 390 . 57 LYS HB2 H 1.25 0.02 2 391 . 57 LYS HB3 H 1.52 0.02 2 392 . 57 LYS HG2 H 0.89 0.02 1 393 . 57 LYS HG3 H 0.89 0.02 1 394 . 57 LYS HD2 H 1.72 0.02 1 395 . 57 LYS HD3 H 1.72 0.02 1 396 . 57 LYS HE2 H 3.02 0.02 1 397 . 57 LYS HE3 H 3.02 0.02 1 398 . 57 LYS N N 127.4 0.05 1 399 . 58 LYS H H 8.30 0.02 1 400 . 58 LYS HA H 3.98 0.02 1 401 . 58 LYS HB2 H 1.81 0.02 1 402 . 58 LYS HB3 H 1.81 0.02 1 403 . 58 LYS HG2 H 1.34 0.02 1 404 . 58 LYS HG3 H 1.34 0.02 1 405 . 58 LYS HD2 H 1.63 0.02 1 406 . 58 LYS HD3 H 1.63 0.02 1 407 . 58 LYS HE2 H 2.77 0.02 2 408 . 58 LYS HE3 H 2.95 0.02 2 409 . 58 LYS N N 118.8 0.05 1 410 . 59 ASP H H 7.59 0.02 1 411 . 59 ASP HA H 4.19 0.02 1 412 . 59 ASP HB2 H 2.40 0.02 1 413 . 59 ASP HB3 H 2.63 0.02 1 414 . 59 ASP N N 120.2 0.05 1 415 . 60 LYS H H 8.45 0.02 1 416 . 60 LYS HA H 3.68 0.02 1 417 . 60 LYS HB2 H 1.35 0.02 2 418 . 60 LYS HB3 H 1.25 0.02 2 419 . 60 LYS HG2 H 1.57 0.02 1 420 . 60 LYS HG3 H 1.57 0.02 1 421 . 60 LYS HD2 H 1.45 0.02 1 422 . 60 LYS HD3 H 1.45 0.02 1 423 . 60 LYS HE2 H 3.35 0.02 1 424 . 60 LYS HE3 H 3.35 0.02 1 425 . 60 LYS N N 126.6 0.05 1 426 . 61 SER H H 8.22 0.02 1 427 . 61 SER HA H 4.34 0.02 1 428 . 61 SER HB2 H 4.08 0.02 2 429 . 61 SER HB3 H 3.89 0.02 2 430 . 61 SER N N 117.7 0.05 1 431 . 62 ALA H H 8.58 0.02 1 432 . 62 ALA HA H 3.66 0.02 1 433 . 62 ALA HB H 1.53 0.02 1 434 . 62 ALA N N 119.8 0.05 1 435 . 63 LYS H H 7.29 0.02 1 436 . 63 LYS HA H 3.28 0.02 1 437 . 63 LYS HB2 H 1.44 0.02 2 438 . 63 LYS HB3 H 1.23 0.02 2 439 . 63 LYS HG2 H 1.16 0.02 1 440 . 63 LYS HG3 H 1.16 0.02 1 441 . 63 LYS HD2 H 1.57 0.02 1 442 . 63 LYS HD3 H 1.57 0.02 1 443 . 63 LYS HE2 H 3.28 0.02 2 444 . 63 LYS HE3 H 3.22 0.02 2 445 . 63 LYS N N 120.3 0.05 1 446 . 64 GLY H H 7.39 0.02 1 447 . 64 GLY HA2 H 3.67 0.02 2 448 . 64 GLY HA3 H 3.37 0.02 2 449 . 64 GLY N N 107.5 0.05 1 450 . 65 TYR H H 7.69 0.02 1 451 . 65 TYR HA H 3.40 0.02 1 452 . 65 TYR HB2 H 2.76 0.02 2 453 . 65 TYR HB3 H 2.52 0.02 2 454 . 65 TYR HD1 H 6.85 0.02 1 455 . 65 TYR HD2 H 6.85 0.02 1 456 . 65 TYR HE1 H 7.07 0.02 1 457 . 65 TYR HE2 H 7.07 0.02 1 458 . 65 TYR N N 130.5 0.05 1 459 . 66 TYR H H 9.18 0.02 1 460 . 66 TYR HA H 2.52 0.02 1 461 . 66 TYR HB2 H 2.52 0.02 2 462 . 66 TYR HB3 H 2.61 0.02 2 463 . 66 TYR HD1 H 5.95 0.02 1 464 . 66 TYR HD2 H 5.95 0.02 1 465 . 66 TYR HE1 H 4.77 0.02 1 466 . 66 TYR HE2 H 4.77 0.02 1 467 . 66 TYR N N 119.4 0.05 1 468 . 67 HIS H H 8.19 0.02 1 469 . 67 HIS HA H 3.60 0.02 1 470 . 67 HIS HB2 H 2.79 0.02 2 471 . 67 HIS HB3 H 3.14 0.02 2 472 . 67 HIS HD2 H 6.85 0.02 1 473 . 67 HIS HE1 H 8.50 0.02 1 474 . 67 HIS N N 118.9 0.05 1 475 . 68 ALA H H 6.91 0.02 1 476 . 68 ALA HA H 3.25 0.02 1 477 . 68 ALA HB H -0.56 0.02 1 478 . 68 ALA N N 119.9 0.05 1 479 . 69 MET H H 6.19 0.02 1 480 . 69 MET HA H 4.79 0.02 1 481 . 69 MET HB2 H -0.26 0.02 2 482 . 69 MET HB3 H 0.57 0.02 2 483 . 69 MET HG2 H 1.72 0.02 2 484 . 69 MET HG3 H 1.92 0.02 2 485 . 69 MET HE H 1.62 0.02 1 486 . 69 MET N N 106.7 0.05 1 487 . 70 HIS H H 6.15 0.02 1 488 . 70 HIS HA H 2.75 0.02 1 489 . 70 HIS HB2 H 0.39 0.02 1 490 . 70 HIS HB3 H 1.10 0.02 1 491 . 70 HIS HD1 H 7.37 0.02 1 492 . 70 HIS HD2 H 0.19 0.02 1 493 . 70 HIS HE1 H 0.57 0.02 1 494 . 70 HIS N N 109.8 0.05 1 495 . 70 HIS ND1 N 164.7 0.05 1 496 . 71 ASP H H 7.24 0.02 1 497 . 71 ASP HA H 4.40 0.02 1 498 . 71 ASP HB2 H 2.51 0.02 1 499 . 71 ASP HB3 H 2.42 0.02 1 500 . 71 ASP N N 116.1 0.05 1 501 . 72 LYS H H 8.26 0.02 1 502 . 72 LYS HA H 4.37 0.02 1 503 . 72 LYS HB2 H 1.65 0.02 2 504 . 72 LYS HB3 H 1.74 0.02 2 505 . 72 LYS HG2 H 1.42 0.02 2 506 . 72 LYS HG3 H 1.30 0.02 2 507 . 72 LYS HD2 H 1.65 0.02 1 508 . 72 LYS HD3 H 1.65 0.02 1 509 . 72 LYS HE2 H 2.96 0.02 1 510 . 72 LYS HE3 H 2.96 0.02 1 511 . 72 LYS N N 118.8 0.05 1 512 . 73 GLY H H 8.92 0.02 1 513 . 73 GLY HA2 H 3.88 0.02 2 514 . 73 GLY HA3 H 3.92 0.02 2 515 . 73 GLY N N 109.6 0.05 1 516 . 74 THR H H 7.38 0.02 1 517 . 74 THR HA H 4.46 0.02 1 518 . 74 THR HB H 4.92 0.02 1 519 . 74 THR HG2 H 0.89 0.02 1 520 . 74 THR N N 108.5 0.05 1 521 . 75 LYS H H 9.58 0.02 1 522 . 75 LYS HA H 3.85 0.02 1 523 . 75 LYS HB2 H 1.82 0.02 2 524 . 75 LYS HB3 H 1.45 0.02 2 525 . 75 LYS HG2 H 0.85 0.02 2 526 . 75 LYS HG3 H 0.40 0.02 2 527 . 75 LYS HD2 H 1.42 0.02 1 528 . 75 LYS HD3 H 1.42 0.02 1 529 . 75 LYS HE2 H 2.71 0.02 2 530 . 75 LYS HE3 H 2.65 0.02 2 531 . 75 LYS N N 122.5 0.05 1 532 . 76 PHE H H 6.66 0.02 1 533 . 76 PHE HA H 4.75 0.02 1 534 . 76 PHE HB2 H 2.45 0.02 1 535 . 76 PHE HB3 H 1.38 0.02 1 536 . 76 PHE HD1 H 5.66 0.02 1 537 . 76 PHE HD2 H 5.66 0.02 1 538 . 76 PHE HE1 H 6.20 0.02 1 539 . 76 PHE HE2 H 6.20 0.02 1 540 . 76 PHE HZ H 6.48 0.02 1 541 . 76 PHE N N 115.8 0.05 1 542 . 77 LYS H H 8.63 0.02 1 543 . 77 LYS HA H 4.55 0.02 1 544 . 77 LYS HB2 H 2.53 0.02 2 545 . 77 LYS HB3 H 2.21 0.02 2 546 . 77 LYS HG2 H 1.75 0.02 2 547 . 77 LYS HG3 H 1.88 0.02 2 548 . 77 LYS HD2 H 2.02 0.02 1 549 . 77 LYS HD3 H 2.02 0.02 1 550 . 77 LYS HE2 H 3.22 0.02 2 551 . 77 LYS HE3 H 3.28 0.02 2 552 . 77 LYS N N 121.4 0.05 1 553 . 78 SER H H 8.13 0.02 1 554 . 78 SER HA H 5.77 0.02 1 555 . 78 SER HB2 H 3.79 0.02 2 556 . 78 SER HB3 H 3.71 0.02 2 557 . 78 SER N N 116.5 0.05 1 558 . 79 CYS H H 7.84 0.02 1 559 . 79 CYS HA H 4.57 0.02 1 560 . 79 CYS HB2 H 2.65 0.02 2 561 . 79 CYS HB3 H 2.28 0.02 2 562 . 79 CYS N N 117.7 0.05 1 563 . 80 VAL H H 6.68 0.02 1 564 . 80 VAL HA H 2.34 0.02 1 565 . 80 VAL HB H 1.28 0.02 1 566 . 80 VAL HG1 H -0.15 0.02 1 567 . 80 VAL HG2 H 0.54 0.02 1 568 . 80 VAL N N 113.8 0.05 1 569 . 81 GLY H H 7.85 0.02 1 570 . 81 GLY HA2 H 4.07 0.02 2 571 . 81 GLY HA3 H 3.32 0.02 2 572 . 81 GLY N N 106.3 0.05 1 573 . 82 CYS H H 8.52 0.02 1 574 . 82 CYS HA H 4.50 0.02 1 575 . 82 CYS HB2 H 3.63 0.02 1 576 . 82 CYS HB3 H 3.05 0.02 1 577 . 82 CYS N N 122.2 0.05 1 578 . 83 HIS H H 7.61 0.02 1 579 . 83 HIS HA H 2.75 0.02 1 580 . 83 HIS HB2 H 1.82 0.02 1 581 . 83 HIS HB3 H 1.41 0.02 1 582 . 83 HIS HD1 H 9.72 0.02 1 583 . 83 HIS HD2 H 0.90 0.02 1 584 . 83 HIS HE1 H 1.32 0.02 1 585 . 83 HIS N N 121.9 0.05 1 586 . 83 HIS ND1 N 163.7 0.05 1 587 . 84 LEU H H 8.55 0.02 1 588 . 84 LEU HA H 3.71 0.02 1 589 . 84 LEU HB2 H 1.77 0.02 2 590 . 84 LEU HB3 H 1.38 0.02 2 591 . 84 LEU HG H 1.59 0.02 1 592 . 84 LEU HD1 H 0.77 0.02 1 593 . 84 LEU HD2 H 0.84 0.02 1 594 . 84 LEU N N 119.6 0.05 1 595 . 85 GLU H H 7.14 0.02 1 596 . 85 GLU HA H 4.06 0.02 1 597 . 85 GLU HB2 H 2.26 0.02 1 598 . 85 GLU HB3 H 2.26 0.02 1 599 . 85 GLU HG2 H 2.49 0.02 2 600 . 85 GLU HG3 H 2.34 0.02 2 601 . 85 GLU N N 119.6 0.05 1 602 . 86 THR H H 8.34 0.02 1 603 . 86 THR HA H 4.00 0.02 1 604 . 86 THR HB H 3.87 0.02 1 605 . 86 THR HG2 H 1.33 0.02 1 606 . 86 THR N N 116.8 0.05 1 607 . 87 ALA H H 8.27 0.02 1 608 . 87 ALA HA H 3.83 0.02 1 609 . 87 ALA HB H 1.13 0.02 1 610 . 87 ALA N N 122.0 0.05 1 611 . 88 GLY H H 7.33 0.02 1 612 . 88 GLY HA2 H 3.83 0.02 2 613 . 88 GLY HA3 H 3.79 0.02 2 614 . 88 GLY N N 103.0 0.05 1 615 . 89 ALA H H 8.67 0.02 1 616 . 89 ALA HA H 4.40 0.02 1 617 . 89 ALA HB H 1.42 0.02 1 618 . 89 ALA N N 127.0 0.05 1 619 . 90 ASP H H 7.69 0.02 1 620 . 90 ASP HA H 4.57 0.02 1 621 . 90 ASP HB2 H 2.63 0.02 1 622 . 90 ASP HB3 H 3.13 0.02 1 623 . 90 ASP N N 120.7 0.05 1 624 . 91 ALA H H 8.78 0.02 1 625 . 91 ALA HA H 3.98 0.02 1 626 . 91 ALA HB H 1.54 0.02 1 627 . 91 ALA N N 130.1 0.05 1 628 . 92 ALA H H 8.27 0.02 1 629 . 92 ALA HA H 4.22 0.02 1 630 . 92 ALA HB H 1.53 0.02 1 631 . 92 ALA N N 122.0 0.05 1 632 . 93 LYS H H 8.20 0.02 1 633 . 93 LYS HA H 4.08 0.02 1 634 . 93 LYS HB2 H 1.92 0.02 2 635 . 93 LYS HB3 H 1.55 0.02 2 636 . 93 LYS HG2 H 1.21 0.02 1 637 . 93 LYS HG3 H 1.21 0.02 1 638 . 93 LYS HD2 H 1.67 0.02 1 639 . 93 LYS HD3 H 1.67 0.02 1 640 . 93 LYS HE2 H 3.02 0.02 1 641 . 93 LYS HE3 H 3.02 0.02 1 642 . 93 LYS N N 120.1 0.05 1 643 . 94 LYS H H 8.70 0.02 1 644 . 94 LYS HA H 3.51 0.02 1 645 . 94 LYS HB2 H 1.78 0.02 2 646 . 94 LYS HB3 H 1.75 0.02 2 647 . 94 LYS HG2 H 1.38 0.02 2 648 . 94 LYS HG3 H 1.17 0.02 2 649 . 94 LYS HD2 H 1.59 0.02 2 650 . 94 LYS HD3 H 1.67 0.02 2 651 . 94 LYS HE2 H 2.89 0.02 1 652 . 94 LYS HE3 H 2.89 0.02 1 653 . 94 LYS N N 119.0 0.05 1 654 . 95 LYS H H 7.79 0.02 1 655 . 95 LYS HA H 4.01 0.02 1 656 . 95 LYS HB2 H 2.00 0.02 2 657 . 95 LYS HB3 H 1.96 0.02 2 658 . 95 LYS HG2 H 1.50 0.02 1 659 . 95 LYS HG3 H 1.50 0.02 1 660 . 95 LYS HD2 H 1.72 0.02 1 661 . 95 LYS HD3 H 1.72 0.02 1 662 . 95 LYS HE2 H 3.02 0.02 1 663 . 95 LYS HE3 H 3.02 0.02 1 664 . 95 LYS N N 123.1 0.05 1 665 . 96 GLU H H 7.81 0.02 1 666 . 96 GLU HA H 4.13 0.02 1 667 . 96 GLU HB2 H 2.17 0.02 2 668 . 96 GLU HB3 H 2.01 0.02 2 669 . 96 GLU HG2 H 2.51 0.02 2 670 . 96 GLU HG3 H 2.31 0.02 2 671 . 96 GLU N N 116.7 0.05 1 672 . 97 LEU H H 8.22 0.02 1 673 . 97 LEU HA H 4.13 0.02 1 674 . 97 LEU HB2 H 1.18 0.02 1 675 . 97 LEU HB3 H 1.18 0.02 1 676 . 97 LEU HG H 1.45 0.02 1 677 . 97 LEU HD1 H 0.06 0.02 1 678 . 97 LEU HD2 H -0.08 0.02 1 679 . 97 LEU N N 110.9 0.05 1 680 . 98 THR H H 7.84 0.02 1 681 . 98 THR HA H 5.04 0.02 1 682 . 98 THR HB H 4.37 0.02 1 683 . 98 THR HG2 H 0.74 0.02 1 684 . 98 THR N N 105.7 0.05 1 685 . 99 GLY H H 7.66 0.02 1 686 . 99 GLY HA2 H 4.49 0.02 2 687 . 99 GLY HA3 H 4.11 0.02 2 688 . 99 GLY N N 108.9 0.05 1 689 . 100 CYS H H 9.02 0.02 1 690 . 100 CYS HA H 4.76 0.02 1 691 . 100 CYS HB2 H 2.90 0.02 1 692 . 100 CYS HB3 H 3.60 0.02 1 693 . 100 CYS N N 120.7 0.05 1 694 . 101 LYS H H 7.48 0.02 1 695 . 101 LYS HA H 4.01 0.02 1 696 . 101 LYS HB2 H 1.52 0.02 1 697 . 101 LYS HB3 H 1.52 0.02 1 698 . 101 LYS HG2 H 1.15 0.02 2 699 . 101 LYS HG3 H 1.10 0.02 2 700 . 101 LYS HD2 H 1.72 0.02 1 701 . 101 LYS HD3 H 1.72 0.02 1 702 . 101 LYS HE2 H 2.74 0.02 1 703 . 101 LYS HE3 H 2.74 0.02 1 704 . 101 LYS N N 113.9 0.05 1 705 . 102 GLY H H 8.24 0.02 1 706 . 102 GLY HA2 H 3.89 0.02 2 707 . 102 GLY HA3 H 3.90 0.02 2 708 . 102 GLY N N 113.9 0.05 1 709 . 103 SER H H 7.95 0.02 1 710 . 103 SER HA H 4.91 0.02 1 711 . 103 SER HB2 H 4.21 0.02 2 712 . 103 SER HB3 H 3.66 0.02 2 713 . 103 SER N N 115.4 0.05 1 714 . 104 LYS H H 9.46 0.02 1 715 . 104 LYS HA H 4.20 0.02 1 716 . 104 LYS HB2 H 2.06 0.02 2 717 . 104 LYS HB3 H 2.62 0.02 2 718 . 104 LYS HG2 H 1.83 0.02 1 719 . 104 LYS HG3 H 1.83 0.02 1 720 . 104 LYS HD2 H 2.08 0.02 1 721 . 104 LYS HD3 H 2.08 0.02 1 722 . 104 LYS HE2 H 3.08 0.02 1 723 . 104 LYS HE3 H 3.08 0.02 1 724 . 104 LYS N N 115.9 0.05 1 725 . 105 CYS H H 6.88 0.02 1 726 . 105 CYS HA H 4.55 0.02 1 727 . 105 CYS HB2 H 1.30 0.02 1 728 . 105 CYS HB3 H 1.25 0.02 1 729 . 105 CYS N N 113.1 0.05 1 730 . 106 HIS H H 5.80 0.02 1 731 . 106 HIS HA H 3.87 0.02 1 732 . 106 HIS HB2 H 1.32 0.02 1 733 . 106 HIS HB3 H 1.26 0.02 1 734 . 106 HIS HD1 H 9.32 0.02 1 735 . 106 HIS HD2 H 0.86 0.02 1 736 . 106 HIS HE1 H 2.07 0.02 1 737 . 106 HIS N N 115.0 0.05 1 738 . 106 HIS ND1 N 164.4 0.05 1 739 . 107 SER H H 7.93 0.02 1 740 . 107 SER HA H 3.96 0.02 1 741 . 107 SER HB2 H 3.70 0.02 2 742 . 107 SER HB3 H 3.64 0.02 2 743 . 107 SER N N 124.5 0.05 1 stop_ save_ save_shift2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditon _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme 1' _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 HEM HHA H 9.40 0.02 1 2 . 1 HEM HHB H 8.98 0.02 1 3 . 1 HEM HHC H 9.47 0.02 1 4 . 1 HEM HHD H 8.37 0.02 1 5 . 1 HEM HMA H 3.30 0.02 1 6 . 1 HEM HMB H 2.80 0.02 1 7 . 1 HEM HMC H 3.24 0.02 1 8 . 1 HEM HMD H 2.97 0.02 1 9 . 1 HEM HAB H 6.32 0.02 1 10 . 1 HEM HAC H 5.30 0.02 1 11 . 1 HEM HBB H 2.03 0.02 1 12 . 1 HEM HBC H 0.16 0.02 1 13 . 1 HEM HAD H 4.50 0.02 2 14 . 1 HEM HADA H 4.54 0.02 2 15 . 1 HEM HBD H 3.43 0.02 1 16 . 1 HEM HBDA H 3.43 0.02 1 17 . 1 HEM HAA H 4.27 0.02 2 18 . 1 HEM HAAA H 3.11 0.02 2 19 . 1 HEM HBA H 4.04 0.02 2 20 . 1 HEM HBAA H 3.27 0.02 2 stop_ save_ save_shift3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditon _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme 2' _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 HEM HHA H 9.26 0.02 1 2 . 1 HEM HHB H 9.60 0.02 1 3 . 1 HEM HHC H 8.70 0.02 1 4 . 1 HEM HHD H 9.15 0.02 1 5 . 1 HEM HMA H 3.15 0.02 1 6 . 1 HEM HMB H 3.78 0.02 1 7 . 1 HEM HMC H 3.18 0.02 1 8 . 1 HEM HMD H 3.36 0.02 1 9 . 1 HEM HAB H 5.06 0.02 1 10 . 1 HEM HAC H 5.90 0.02 1 11 . 1 HEM HBB H 0.38 0.02 1 12 . 1 HEM HBC H 2.00 0.02 1 13 . 1 HEM HAD H 4.31 0.02 2 14 . 1 HEM HADA H 3.81 0.02 2 15 . 1 HEM HBD H 2.92 0.02 1 16 . 1 HEM HBDA H 2.92 0.02 1 17 . 1 HEM HAA H 4.38 0.02 2 18 . 1 HEM HAAA H 3.70 0.02 2 19 . 1 HEM HBA H 3.41 0.02 2 20 . 1 HEM HBAA H 2.71 0.02 2 stop_ save_ save_shift4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditon _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme 3' _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 HEM HHA H 9.17 0.02 1 2 . 1 HEM HHB H 10.15 0.02 1 3 . 1 HEM HHC H 9.99 0.02 1 4 . 1 HEM HHD H 9.75 0.02 1 5 . 1 HEM HMA H 3.65 0.02 1 6 . 1 HEM HMB H 4.68 0.02 1 7 . 1 HEM HMC H 3.99 0.02 1 8 . 1 HEM HMD H 3.49 0.02 1 9 . 1 HEM HAB H 6.84 0.02 1 10 . 1 HEM HAC H 6.65 0.02 1 11 . 1 HEM HBB H 3.00 0.02 1 12 . 1 HEM HBC H 2.88 0.02 1 13 . 1 HEM HAD H 3.87 0.02 2 14 . 1 HEM HADA H 3.95 0.02 2 15 . 1 HEM HBD H 3.09 0.02 2 16 . 1 HEM HBDA H 2.95 0.02 2 17 . 1 HEM HAA H 4.39 0.02 2 18 . 1 HEM HAAA H 3.87 0.02 2 19 . 1 HEM HBA H 3.19 0.02 2 20 . 1 HEM HBAA H 3.15 0.02 2 stop_ save_ save_shift5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditon _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme 4' _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 HEM HHA H 9.90 0.02 1 2 . 1 HEM HHB H 9.37 0.02 1 3 . 1 HEM HHC H 9.13 0.02 1 4 . 1 HEM HHD H 9.14 0.02 1 5 . 1 HEM HMA H 3.28 0.02 1 6 . 1 HEM HMB H 3.63 0.02 1 7 . 1 HEM HMC H 3.00 0.02 1 8 . 1 HEM HMD H 3.76 0.02 1 9 . 1 HEM HAB H 6.04 0.02 1 10 . 1 HEM HAC H 6.02 0.02 1 11 . 1 HEM HBB H 1.92 0.02 1 12 . 1 HEM HBC H 0.44 0.02 1 13 . 1 HEM HAD H 4.57 0.02 2 14 . 1 HEM HADA H 4.13 0.02 2 15 . 1 HEM HBD H 3.51 0.02 2 16 . 1 HEM HBDA H 3.85 0.02 2 17 . 1 HEM HAA H 4.76 0.02 2 18 . 1 HEM HAAA H 3.93 0.02 2 19 . 1 HEM HBA H 3.42 0.02 2 20 . 1 HEM HBAA H 2.91 0.02 2 stop_ save_