data_6966 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N assignment of cytochrome c552 from Thermus thermophilus in the reduced state ; _BMRB_accession_number 6966 _BMRB_flat_file_name bmr6966.str _Entry_type original _Submission_date 2006-02-02 _Accession_date 2006-02-02 _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 Muresanu Lucia . . 2 Pristovsek Primoz . . 3 Loehr Frank . . 4 Maneg Oliver . . 5 Mukrasch Marco D. . 6 Rueterjans Heinz . . 7 Ludwig Bernd . . 8 Luecke Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 834 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-05-16 update author 'complete the citation saveframe' 2006-04-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6967 'same protein in oxidized state' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The electron transfer complex between cytochrome c552 and the CuA domain of the Thermus thermophilus ba3 oxidase - a combined NMR and computational approach ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16554303 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muresanu Lucia . . 2 Pristovsek Primoz . . 3 Loehr Frank . . 4 Maneg Oliver . . 5 Mukrasch Marco D. . 6 Rueterjans Heinz . . 7 Ludwig Bernd . . 8 Luecke Christian . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14503 _Page_last 14513 _Year 2006 _Details . loop_ _Keyword 'heme c' 'redox protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytochrome c552' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cyt c552' $cyt_c552 'heme c' $HEM stop_ _System_molecular_weight 14405 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron-transfer mediator in bacterial respiratory chain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cyt_c552 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c552' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MAQADGAKIYAQCAGCHQQN GQGIPGAFPPLAGHVAEILA KEGGREYLILVLLYGLQGQI EVKGMKYNGVMSSFAQLKDE EIAAVLNHIATAWGDAKKVK GFKPFTAEEVKKLRAKKLTP QQVLTERKKLGLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 ALA 3 1 GLN 4 2 ALA 5 3 ASP 6 4 GLY 7 5 ALA 8 6 LYS 9 7 ILE 10 8 TYR 11 9 ALA 12 10 GLN 13 11 CYS 14 12 ALA 15 13 GLY 16 14 CYS 17 15 HIS 18 16 GLN 19 17 GLN 20 18 ASN 21 19 GLY 22 20 GLN 23 21 GLY 24 22 ILE 25 23 PRO 26 24 GLY 27 25 ALA 28 26 PHE 29 27 PRO 30 28 PRO 31 29 LEU 32 30 ALA 33 31 GLY 34 32 HIS 35 33 VAL 36 34 ALA 37 35 GLU 38 36 ILE 39 37 LEU 40 38 ALA 41 39 LYS 42 40 GLU 43 41 GLY 44 42 GLY 45 43 ARG 46 44 GLU 47 45 TYR 48 46 LEU 49 47 ILE 50 48 LEU 51 49 VAL 52 50 LEU 53 51 LEU 54 52 TYR 55 53 GLY 56 54 LEU 57 55 GLN 58 56 GLY 59 57 GLN 60 58 ILE 61 59 GLU 62 60 VAL 63 61 LYS 64 62 GLY 65 63 MET 66 64 LYS 67 65 TYR 68 66 ASN 69 67 GLY 70 68 VAL 71 69 MET 72 70 SER 73 71 SER 74 72 PHE 75 73 ALA 76 74 GLN 77 75 LEU 78 76 LYS 79 77 ASP 80 78 GLU 81 79 GLU 82 80 ILE 83 81 ALA 84 82 ALA 85 83 VAL 86 84 LEU 87 85 ASN 88 86 HIS 89 87 ILE 90 88 ALA 91 89 THR 92 90 ALA 93 91 TRP 94 92 GLY 95 93 ASP 96 94 ALA 97 95 LYS 98 96 LYS 99 97 VAL 100 98 LYS 101 99 GLY 102 100 PHE 103 101 LYS 104 102 PRO 105 103 PHE 106 104 THR 107 105 ALA 108 106 GLU 109 107 GLU 110 108 VAL 111 109 LYS 112 110 LYS 113 111 LEU 114 112 ARG 115 113 ALA 116 114 LYS 117 115 LYS 118 116 LEU 119 117 THR 120 118 PRO 121 119 GLN 122 120 GLN 123 121 VAL 124 122 LEU 125 123 THR 126 124 GLU 127 125 ARG 128 126 LYS 129 127 LYS 130 128 LEU 131 129 GLY 132 130 LEU 133 131 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Wed Sep 14 23:35:18 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 _Strain _ATCC_number $cyt_c552 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus HB8 27634 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $cyt_c552 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)pLysS plasmid pET-22b 'A spontaneous Ala --> Thr mutation occurred at position 125 (123 according to the author sequence code).' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'cytochrome c552' 2 mM . 'potassium phosphate' 20 mM . 'sodium ascorbate' 5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'cytochrome c552' 2 mM '[U-98% 15N]' 'potassium phosphate' 20 mM . 'sodium ascorbate' 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'data collection and processing' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H_TOCSY _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H_NOESY _Sample_label . save_ save_15N-1H_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-1H_TROSY _Sample_label . save_ save_15N-1H_TOCSY-TROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-1H_TOCSY-TROSY _Sample_label . save_ save_15N-1H_NOESY-TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-1H_NOESY-TROSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H-1H_TOCSY 1H-1H_NOESY 15N-1H_TROSY 15N-1H_TOCSY-TROSY 15N-1H_NOESY-TROSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'cyt c552' _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 1 MET HE H 2.14 0.01 9 2 0 2 ALA H H 8.30 0.01 1 3 0 2 ALA HA H 4.33 0.01 1 4 0 2 ALA HB H 1.41 0.01 1 5 0 2 ALA N N 125.4 0.1 1 6 1 3 GLN H H 8.54 0.01 1 7 1 3 GLN HA H 4.38 0.01 1 8 1 3 GLN HB2 H 2.13 0.01 2 9 1 3 GLN HB3 H 2.04 0.01 2 10 1 3 GLN HG2 H 2.45 0.01 1 11 1 3 GLN HG3 H 2.45 0.01 1 12 1 3 GLN HE21 H 7.62 0.01 2 13 1 3 GLN HE22 H 6.89 0.01 2 14 1 3 GLN N N 120.5 0.1 1 15 1 3 GLN NE2 N 112.5 0.1 1 16 2 4 ALA H H 8.49 0.01 1 17 2 4 ALA HA H 4.38 0.01 1 18 2 4 ALA HB H 1.28 0.01 1 19 2 4 ALA N N 125.2 0.1 1 20 3 5 ASP H H 8.56 0.01 1 21 3 5 ASP HA H 4.78 0.01 1 22 3 5 ASP HB2 H 2.94 0.01 2 23 3 5 ASP HB3 H 2.63 0.01 2 24 3 5 ASP N N 121.4 0.1 1 25 4 6 GLY H H 9.07 0.01 1 26 4 6 GLY HA2 H 3.93 0.01 2 27 4 6 GLY HA3 H 3.43 0.01 2 28 4 6 GLY N N 112.5 0.1 1 29 5 7 ALA H H 7.98 0.01 1 30 5 7 ALA HA H 2.94 0.01 1 31 5 7 ALA HB H 1.37 0.01 1 32 5 7 ALA N N 122.8 0.1 1 33 6 8 LYS H H 7.50 0.01 1 34 6 8 LYS HA H 4.15 0.01 1 35 6 8 LYS HB2 H 2.00 0.01 1 36 6 8 LYS HB3 H 2.00 0.01 1 37 6 8 LYS HG2 H 1.56 0.01 1 38 6 8 LYS HG3 H 1.56 0.01 1 39 6 8 LYS HD2 H 1.77 0.01 1 40 6 8 LYS HD3 H 1.77 0.01 1 41 6 8 LYS HE2 H 3.04 0.01 1 42 6 8 LYS HE3 H 3.04 0.01 1 43 6 8 LYS N N 118.9 0.1 1 44 7 9 ILE H H 8.07 0.01 1 45 7 9 ILE HA H 3.97 0.01 1 46 7 9 ILE HB H 2.00 0.01 1 47 7 9 ILE HG12 H 1.68 0.01 9 48 7 9 ILE HG13 H 1.68 0.01 9 49 7 9 ILE HG2 H 1.05 0.01 1 50 7 9 ILE HD1 H 0.93 0.01 1 51 7 9 ILE N N 121.4 0.1 1 52 8 10 TYR H H 8.22 0.01 1 53 8 10 TYR HA H 4.38 0.01 1 54 8 10 TYR HB2 H 2.98 0.01 2 55 8 10 TYR HB3 H 2.67 0.01 2 56 8 10 TYR HD1 H 7.09 0.01 1 57 8 10 TYR HD2 H 7.02 0.01 1 58 8 10 TYR HE1 H 6.13 0.01 1 59 8 10 TYR HE2 H 6.83 0.01 1 60 8 10 TYR N N 118.4 0.1 1 61 9 11 ALA H H 7.50 0.01 1 62 9 11 ALA HA H 4.11 0.01 1 63 9 11 ALA HB H 1.64 0.01 1 64 9 11 ALA N N 122.1 0.1 1 65 10 12 GLN H H 8.53 0.01 1 66 10 12 GLN HA H 4.56 0.01 1 67 10 12 GLN HB2 H 2.58 0.01 1 68 10 12 GLN HB3 H 2.58 0.01 1 69 10 12 GLN HG2 H 2.85 0.01 2 70 10 12 GLN HG3 H 2.74 0.01 2 71 10 12 GLN HE21 H 7.76 0.01 2 72 10 12 GLN HE22 H 6.76 0.01 2 73 10 12 GLN N N 114.6 0.1 1 74 10 12 GLN NE2 N 110.2 0.1 1 75 11 13 CYS H H 8.10 0.01 1 76 11 13 CYS HA H 5.68 0.01 1 77 11 13 CYS HB2 H 2.38 0.01 2 78 11 13 CYS HB3 H 1.82 0.01 2 79 11 13 CYS N N 119.3 0.1 1 80 12 14 ALA H H 7.44 0.01 1 81 12 14 ALA HA H 2.98 0.01 1 82 12 14 ALA HB H 1.19 0.01 1 83 12 14 ALA N N 119.8 0.1 1 84 13 15 GLY H H 8.74 0.01 1 85 13 15 GLY HA2 H 3.79 0.01 1 86 13 15 GLY HA3 H 3.79 0.01 1 87 13 15 GLY N N 106.7 0.1 1 88 14 16 CYS H H 6.57 0.01 1 89 14 16 CYS HA H 3.75 0.01 1 90 14 16 CYS HB2 H 0.83 0.01 2 91 14 16 CYS HB3 H 0.71 0.01 2 92 14 16 CYS N N 114.4 0.1 1 93 15 17 HIS H H 5.83 0.01 1 94 15 17 HIS HA H 2.45 0.01 1 95 15 17 HIS HB2 H 1.44 0.01 2 96 15 17 HIS HB3 H 1.18 0.01 2 97 15 17 HIS HD1 H 9.02 0.01 1 98 15 17 HIS HD2 H 0.35 0.01 1 99 15 17 HIS HE1 H 0.81 0.01 1 100 15 17 HIS N N 114.4 0.1 1 101 15 17 HIS ND1 N 161.4 0.1 1 102 16 18 GLN H H 6.50 0.01 1 103 16 18 GLN HA H 4.29 0.01 1 104 16 18 GLN HB2 H 2.63 0.01 2 105 16 18 GLN HB3 H 2.09 0.01 2 106 16 18 GLN HG2 H 1.41 0.01 2 107 16 18 GLN HG3 H 1.20 0.01 2 108 16 18 GLN HE21 H 6.84 0.01 2 109 16 18 GLN HE22 H 6.31 0.01 2 110 16 18 GLN N N 105.3 0.1 1 111 16 18 GLN NE2 N 116.5 0.1 1 112 17 19 GLN H H 9.44 0.01 1 113 17 19 GLN HA H 4.24 0.01 1 114 17 19 GLN HB2 H 2.20 0.01 1 115 17 19 GLN HB3 H 2.20 0.01 1 116 17 19 GLN HG2 H 2.55 0.01 2 117 17 19 GLN HG3 H 2.46 0.01 2 118 17 19 GLN HE21 H 7.57 0.01 2 119 17 19 GLN HE22 H 6.94 0.01 2 120 17 19 GLN N N 125.9 0.1 1 121 17 19 GLN NE2 N 111.4 0.1 1 122 18 20 ASN H H 7.78 0.01 1 123 18 20 ASN HA H 4.78 0.01 1 124 18 20 ASN HB2 H 2.98 0.01 2 125 18 20 ASN HB3 H 2.72 0.01 2 126 18 20 ASN HD21 H 7.42 0.01 2 127 18 20 ASN HD22 H 6.68 0.01 2 128 18 20 ASN N N 112.5 0.1 1 129 18 20 ASN ND2 N 109.9 0.1 1 130 19 21 GLY H H 7.16 0.01 1 131 19 21 GLY HA2 H 2.54 0.01 2 132 19 21 GLY HA3 H 1.46 0.01 2 133 19 21 GLY N N 103.4 0.1 1 134 20 22 GLN H H 7.83 0.01 1 135 20 22 GLN HA H 3.88 0.01 1 136 20 22 GLN HB2 H 1.64 0.01 1 137 20 22 GLN HB3 H 1.64 0.01 1 138 20 22 GLN HG2 H 2.00 0.01 1 139 20 22 GLN HG3 H 2.00 0.01 1 140 20 22 GLN HE21 H 7.32 0.01 2 141 20 22 GLN HE22 H 6.71 0.01 2 142 20 22 GLN N N 118.4 0.1 1 143 20 22 GLN NE2 N 111.4 0.1 1 144 21 23 GLY H H 7.44 0.01 1 145 21 23 GLY HA2 H 3.25 0.01 2 146 21 23 GLY HA3 H 2.76 0.01 2 147 21 23 GLY N N 105.7 0.1 1 148 22 24 ILE H H 8.43 0.01 1 149 22 24 ILE HA H 4.54 0.01 1 150 22 24 ILE HB H 1.82 0.01 1 151 22 24 ILE HG12 H 1.20 0.01 1 152 22 24 ILE HG13 H 1.20 0.01 1 153 22 24 ILE HG2 H 0.86 0.01 1 154 22 24 ILE HD1 H 0.92 0.01 1 155 22 24 ILE N N 117.9 0.1 1 156 23 25 PRO HA H 4.28 0.01 1 157 23 25 PRO HB2 H 2.19 0.01 2 158 23 25 PRO HB3 H 1.86 0.01 2 159 23 25 PRO HG2 H 2.08 0.01 9 160 23 25 PRO HG3 H 1.92 0.01 9 161 23 25 PRO HD2 H 3.70 0.01 2 162 23 25 PRO HD3 H 3.65 0.01 2 163 24 26 GLY H H 7.21 0.01 1 164 24 26 GLY HA2 H 4.06 0.01 2 165 24 26 GLY HA3 H 3.12 0.01 2 166 24 26 GLY N N 111.8 0.1 1 167 25 27 ALA H H 8.31 0.01 1 168 25 27 ALA HA H 4.56 0.01 1 169 25 27 ALA HB H 0.65 0.01 1 170 25 27 ALA N N 123.3 0.1 1 171 26 28 PHE H H 8.22 0.01 1 172 26 28 PHE HA H 5.05 0.01 1 173 26 28 PHE HB2 H 1.82 0.01 2 174 26 28 PHE HB3 H 0.83 0.01 2 175 26 28 PHE HD1 H 7.50 0.01 1 176 26 28 PHE HD2 H 7.50 0.01 1 177 26 28 PHE HE1 H 7.92 0.01 1 178 26 28 PHE HE2 H 7.92 0.01 1 179 26 28 PHE HZ H 7.67 0.01 1 180 26 28 PHE N N 116.0 0.1 1 181 27 29 PRO HA H 3.48 0.01 1 182 27 29 PRO HB2 H 0.88 0.01 9 183 27 29 PRO HB3 H 0.62 0.01 9 184 27 29 PRO HG2 H 0.83 0.01 9 185 27 29 PRO HG3 H 0.71 0.01 9 186 27 29 PRO HD2 H 3.11 0.01 2 187 27 29 PRO HD3 H 1.97 0.01 2 188 28 30 PRO HA H 3.30 0.01 1 189 28 30 PRO HB2 H 1.84 0.01 1 190 28 30 PRO HB3 H 1.84 0.01 1 191 28 30 PRO HG2 H 1.48 0.01 1 192 28 30 PRO HG3 H 1.48 0.01 1 193 28 30 PRO HD2 H 2.79 0.01 1 194 28 30 PRO HD3 H 2.79 0.01 1 195 29 31 LEU H H 7.45 0.01 1 196 29 31 LEU HA H 4.11 0.01 1 197 29 31 LEU HB2 H 1.09 0.01 2 198 29 31 LEU HB3 H 1.05 0.01 2 199 29 31 LEU HG H -0.25 0.01 1 200 29 31 LEU HD1 H -0.36 0.01 2 201 29 31 LEU HD2 H -0.58 0.01 2 202 29 31 LEU N N 113.7 0.1 1 203 30 32 ALA H H 7.58 0.01 1 204 30 32 ALA HA H 4.24 0.01 1 205 30 32 ALA HB H 0.70 0.01 1 206 30 32 ALA N N 124.7 0.1 1 207 31 33 GLY H H 10.71 0.01 1 208 31 33 GLY HA2 H 4.15 0.01 2 209 31 33 GLY HA3 H 3.57 0.01 2 210 31 33 GLY N N 120.3 0.1 1 211 32 34 HIS H H 7.92 0.01 1 212 32 34 HIS HA H 5.14 0.01 1 213 32 34 HIS HB2 H 2.90 0.01 2 214 32 34 HIS HB3 H 2.58 0.01 2 215 32 34 HIS HD2 H 7.11 0.01 1 216 32 34 HIS HE1 H 8.48 0.01 1 217 32 34 HIS N N 119.3 0.1 1 218 33 35 VAL H H 8.53 0.01 1 219 33 35 VAL HA H 3.48 0.01 1 220 33 35 VAL HB H 2.00 0.01 1 221 33 35 VAL HG1 H 1.10 0.01 2 222 33 35 VAL HG2 H 0.96 0.01 2 223 33 35 VAL N N 125.0 0.1 1 224 34 36 ALA H H 10.57 0.01 1 225 34 36 ALA HA H 3.75 0.01 1 226 34 36 ALA HB H 1.46 0.01 1 227 34 36 ALA N N 122.4 0.1 1 228 35 37 GLU H H 6.97 0.01 1 229 35 37 GLU HA H 4.06 0.01 1 230 35 37 GLU HB2 H 2.50 0.01 2 231 35 37 GLU HB3 H 2.19 0.01 2 232 35 37 GLU HG2 H 2.62 0.01 2 233 35 37 GLU HG3 H 2.41 0.01 2 234 35 37 GLU N N 114.4 0.1 1 235 36 38 ILE H H 7.27 0.01 1 236 36 38 ILE HA H 3.66 0.01 1 237 36 38 ILE HB H 2.00 0.01 1 238 36 38 ILE HG12 H 1.50 0.01 1 239 36 38 ILE HG13 H 1.50 0.01 1 240 36 38 ILE HG2 H 1.19 0.01 1 241 36 38 ILE HD1 H 0.88 0.01 1 242 36 38 ILE N N 118.4 0.1 1 243 37 39 LEU H H 8.57 0.01 1 244 37 39 LEU HA H 4.11 0.01 1 245 37 39 LEU HB2 H 1.64 0.01 1 246 37 39 LEU HB3 H 1.64 0.01 1 247 37 39 LEU HG H 1.92 0.01 1 248 37 39 LEU HD1 H 1.13 0.01 2 249 37 39 LEU HD2 H 0.77 0.01 2 250 37 39 LEU N N 116.0 0.1 1 251 38 40 ALA H H 7.40 0.01 1 252 38 40 ALA HA H 4.33 0.01 1 253 38 40 ALA HB H 1.59 0.01 1 254 38 40 ALA N N 118.2 0.1 1 255 39 41 LYS H H 7.70 0.01 1 256 39 41 LYS HA H 4.64 0.01 1 257 39 41 LYS HB2 H 2.13 0.01 2 258 39 41 LYS HB3 H 1.91 0.01 2 259 39 41 LYS HG2 H 1.50 0.01 1 260 39 41 LYS HG3 H 1.50 0.01 1 261 39 41 LYS HD2 H 1.80 0.01 1 262 39 41 LYS HD3 H 1.80 0.01 1 263 39 41 LYS HE2 H 3.03 0.01 1 264 39 41 LYS HE3 H 3.03 0.01 1 265 39 41 LYS N N 117.2 0.1 1 266 40 42 GLU H H 9.04 0.01 1 267 40 42 GLU HA H 4.29 0.01 1 268 40 42 GLU HB2 H 2.09 0.01 1 269 40 42 GLU HB3 H 2.09 0.01 1 270 40 42 GLU HG2 H 2.40 0.01 1 271 40 42 GLU HG3 H 2.40 0.01 1 272 40 42 GLU N N 126.8 0.1 1 273 41 43 GLY H H 9.07 0.01 1 274 41 43 GLY HA2 H 4.42 0.01 2 275 41 43 GLY HA3 H 4.15 0.01 2 276 41 43 GLY N N 115.3 0.1 1 277 42 44 GLY H H 8.96 0.01 1 278 42 44 GLY HA2 H 4.60 0.01 2 279 42 44 GLY HA3 H 3.79 0.01 2 280 42 44 GLY N N 113.0 0.1 1 281 43 45 ARG H H 8.57 0.01 1 282 43 45 ARG HA H 4.20 0.01 1 283 43 45 ARG HB2 H 1.71 0.01 1 284 43 45 ARG HB3 H 1.71 0.01 1 285 43 45 ARG HG2 H 1.98 0.01 2 286 43 45 ARG HG3 H 1.50 0.01 2 287 43 45 ARG HD2 H 3.21 0.01 2 288 43 45 ARG HD3 H 3.12 0.01 2 289 43 45 ARG HE H 8.82 0.01 1 290 43 45 ARG N N 120.7 0.1 1 291 43 45 ARG NE N 83.4 0.1 1 292 44 46 GLU H H 8.11 0.01 1 293 44 46 GLU HA H 3.93 0.01 1 294 44 46 GLU HB2 H 2.26 0.01 2 295 44 46 GLU HB3 H 1.95 0.01 2 296 44 46 GLU HG2 H 2.58 0.01 2 297 44 46 GLU HG3 H 2.38 0.01 2 298 44 46 GLU N N 116.5 0.1 1 299 45 47 TYR H H 8.14 0.01 1 300 45 47 TYR HA H 4.11 0.01 1 301 45 47 TYR HB2 H 3.30 0.01 1 302 45 47 TYR HB3 H 3.30 0.01 1 303 45 47 TYR HD1 H 6.93 0.01 1 304 45 47 TYR HD2 H 6.93 0.01 1 305 45 47 TYR HE1 H 6.79 0.01 1 306 45 47 TYR HE2 H 6.79 0.01 1 307 45 47 TYR N N 118.9 0.1 1 308 46 48 LEU H H 7.84 0.01 1 309 46 48 LEU HA H 3.70 0.01 1 310 46 48 LEU HB2 H 2.27 0.01 1 311 46 48 LEU HB3 H 2.27 0.01 1 312 46 48 LEU HG H 1.50 0.01 1 313 46 48 LEU HD1 H 1.23 0.01 1 314 46 48 LEU HD2 H 1.23 0.01 1 315 46 48 LEU N N 116.5 0.1 1 316 47 49 ILE H H 7.09 0.01 1 317 47 49 ILE HA H 3.30 0.01 1 318 47 49 ILE HB H 2.13 0.01 1 319 47 49 ILE HG12 H 0.56 0.01 1 320 47 49 ILE HG13 H 0.56 0.01 1 321 47 49 ILE HG2 H 0.92 0.01 1 322 47 49 ILE HD1 H 1.00 0.01 1 323 47 49 ILE N N 115.3 0.1 1 324 48 50 LEU H H 8.40 0.01 1 325 48 50 LEU HA H 3.88 0.01 1 326 48 50 LEU HB2 H 2.36 0.01 1 327 48 50 LEU HB3 H 2.36 0.01 1 328 48 50 LEU HG H 1.37 0.01 1 329 48 50 LEU HD1 H 1.10 0.01 2 330 48 50 LEU HD2 H 1.00 0.01 2 331 48 50 LEU N N 118.6 0.1 1 332 49 51 VAL H H 7.99 0.01 1 333 49 51 VAL HA H 2.90 0.01 1 334 49 51 VAL HB H 1.55 0.01 1 335 49 51 VAL HG1 H 0.42 0.01 2 336 49 51 VAL HG2 H -0.68 0.01 2 337 49 51 VAL N N 118.4 0.1 1 338 50 52 LEU H H 6.61 0.01 1 339 50 52 LEU HA H 3.21 0.01 1 340 50 52 LEU HB2 H 1.64 0.01 2 341 50 52 LEU HB3 H 1.05 0.01 2 342 50 52 LEU HG H 1.52 0.01 1 343 50 52 LEU HD1 H 0.69 0.01 2 344 50 52 LEU HD2 H 0.57 0.01 2 345 50 52 LEU N N 117.7 0.1 1 346 51 53 LEU H H 8.17 0.01 1 347 51 53 LEU HA H 3.52 0.01 1 348 51 53 LEU HB2 H 0.96 0.01 2 349 51 53 LEU HB3 H -0.33 0.01 2 350 51 53 LEU HG H 1.40 0.01 1 351 51 53 LEU HD1 H 0.50 0.01 2 352 51 53 LEU HD2 H 0.38 0.01 2 353 51 53 LEU N N 115.8 0.1 1 354 52 54 TYR H H 8.46 0.01 1 355 52 54 TYR HA H 4.74 0.01 1 356 52 54 TYR HB2 H 2.85 0.01 2 357 52 54 TYR HB3 H 2.67 0.01 2 358 52 54 TYR HD1 H 7.16 0.01 1 359 52 54 TYR HD2 H 7.16 0.01 1 360 52 54 TYR HE1 H 6.76 0.01 1 361 52 54 TYR HE2 H 6.76 0.01 1 362 52 54 TYR N N 117.5 0.1 1 363 53 55 GLY H H 7.99 0.01 1 364 53 55 GLY HA2 H 3.48 0.01 2 365 53 55 GLY HA3 H 2.36 0.01 2 366 53 55 GLY N N 112.5 0.1 1 367 54 56 LEU H H 7.23 0.01 1 368 54 56 LEU HA H 4.42 0.01 1 369 54 56 LEU HB2 H 0.70 0.01 1 370 54 56 LEU HB3 H 0.70 0.01 1 371 54 56 LEU HG H 1.28 0.01 1 372 54 56 LEU HD1 H 1.53 0.01 2 373 54 56 LEU HD2 H 1.12 0.01 2 374 54 56 LEU N N 110.9 0.1 1 375 55 57 GLN H H 6.85 0.01 1 376 55 57 GLN HA H 4.96 0.01 1 377 55 57 GLN HB2 H 2.13 0.01 2 378 55 57 GLN HB3 H 1.68 0.01 2 379 55 57 GLN HG2 H 2.22 0.01 1 380 55 57 GLN HG3 H 2.22 0.01 1 381 55 57 GLN HE21 H 7.61 0.01 2 382 55 57 GLN HE22 H 6.87 0.01 2 383 55 57 GLN N N 121.0 0.1 1 384 55 57 GLN NE2 N 111.8 0.1 1 385 56 58 GLY H H 8.40 0.01 1 386 56 58 GLY HA2 H 3.88 0.01 1 387 56 58 GLY HA3 H 3.88 0.01 1 388 56 58 GLY N N 107.8 0.1 1 389 57 59 GLN H H 8.54 0.01 1 390 57 59 GLN HA H 5.32 0.01 1 391 57 59 GLN HB2 H 2.15 0.01 2 392 57 59 GLN HB3 H 2.04 0.01 2 393 57 59 GLN HG2 H 2.36 0.01 1 394 57 59 GLN HG3 H 2.36 0.01 1 395 57 59 GLN HE21 H 7.66 0.01 1 396 57 59 GLN HE22 H 7.07 0.01 1 397 57 59 GLN N N 120.3 0.1 1 398 57 59 GLN NE2 N 112.8 0.1 1 399 58 60 ILE H H 9.16 0.01 1 400 58 60 ILE HA H 4.96 0.01 1 401 58 60 ILE HB H 1.89 0.01 1 402 58 60 ILE HG12 H 1.50 0.01 2 403 58 60 ILE HG13 H 1.34 0.01 2 404 58 60 ILE HG2 H 0.99 0.01 1 405 58 60 ILE HD1 H 1.11 0.01 1 406 58 60 ILE N N 120.7 0.1 1 407 59 61 GLU H H 9.32 0.01 1 408 59 61 GLU HA H 5.54 0.01 1 409 59 61 GLU HB2 H 1.95 0.01 2 410 59 61 GLU HB3 H 1.80 0.01 2 411 59 61 GLU HG2 H 2.05 0.01 1 412 59 61 GLU HG3 H 2.05 0.01 1 413 59 61 GLU N N 122.4 0.1 1 414 60 62 VAL H H 9.16 0.01 1 415 60 62 VAL HA H 4.11 0.01 1 416 60 62 VAL HB H 1.83 0.01 1 417 60 62 VAL HG1 H 0.56 0.01 2 418 60 62 VAL HG2 H 0.04 0.01 2 419 60 62 VAL N N 123.3 0.1 1 420 61 63 LYS H H 10.26 0.01 1 421 61 63 LYS HA H 3.97 0.01 1 422 61 63 LYS HB2 H 1.68 0.01 1 423 61 63 LYS HB3 H 1.68 0.01 1 424 61 63 LYS HG2 H 1.41 0.01 1 425 61 63 LYS HG3 H 1.41 0.01 1 426 61 63 LYS HD2 H 2.04 0.01 1 427 61 63 LYS HD3 H 2.04 0.01 1 428 61 63 LYS HE2 H 2.89 0.01 1 429 61 63 LYS HE3 H 2.89 0.01 1 430 61 63 LYS N N 131.3 0.1 1 431 62 64 GLY H H 8.78 0.01 1 432 62 64 GLY HA2 H 4.11 0.01 2 433 62 64 GLY HA3 H 3.70 0.01 2 434 62 64 GLY N N 103.6 0.1 1 435 63 65 MET H H 7.82 0.01 1 436 63 65 MET HA H 4.74 0.01 1 437 63 65 MET HB2 H 2.43 0.01 2 438 63 65 MET HB3 H 2.04 0.01 2 439 63 65 MET HG2 H 2.36 0.01 2 440 63 65 MET HG3 H 1.86 0.01 2 441 63 65 MET HE H 2.01 0.01 9 442 63 65 MET N N 119.8 0.1 1 443 64 66 LYS H H 8.23 0.01 1 444 64 66 LYS HA H 5.01 0.01 1 445 64 66 LYS HB2 H 1.68 0.01 1 446 64 66 LYS HB3 H 1.68 0.01 1 447 64 66 LYS HG2 H 1.46 0.01 2 448 64 66 LYS HG3 H 1.37 0.01 2 449 64 66 LYS HD2 H 1.55 0.01 1 450 64 66 LYS HD3 H 1.55 0.01 1 451 64 66 LYS HE2 H 2.94 0.01 1 452 64 66 LYS HE3 H 2.94 0.01 1 453 64 66 LYS N N 121.4 0.1 1 454 65 67 TYR H H 9.28 0.01 1 455 65 67 TYR HA H 4.38 0.01 1 456 65 67 TYR HB2 H 3.21 0.01 2 457 65 67 TYR HB3 H 2.94 0.01 2 458 65 67 TYR HD1 H 6.85 0.01 1 459 65 67 TYR HD2 H 6.85 0.01 1 460 65 67 TYR HE1 H 6.62 0.01 1 461 65 67 TYR HE2 H 6.62 0.01 1 462 65 67 TYR N N 120.7 0.1 1 463 66 68 ASN H H 9.08 0.01 1 464 66 68 ASN HA H 5.27 0.01 1 465 66 68 ASN HB2 H 3.03 0.01 2 466 66 68 ASN HB3 H 2.72 0.01 2 467 66 68 ASN HD21 H 7.69 0.01 2 468 66 68 ASN HD22 H 6.80 0.01 2 469 66 68 ASN N N 119.6 0.1 1 470 66 68 ASN ND2 N 109.9 0.1 1 471 67 69 GLY H H 8.17 0.01 1 472 67 69 GLY HA2 H 5.05 0.01 2 473 67 69 GLY HA3 H 4.38 0.01 2 474 67 69 GLY N N 110.9 0.1 1 475 68 70 VAL H H 8.85 0.01 1 476 68 70 VAL HA H 4.29 0.01 1 477 68 70 VAL HB H 2.00 0.01 1 478 68 70 VAL HG1 H 0.88 0.01 2 479 68 70 VAL HG2 H 0.62 0.01 2 480 68 70 VAL N N 120.0 0.1 1 481 69 71 MET H H 8.04 0.01 9 482 69 71 MET HA H 2.05 0.01 9 483 69 71 MET HB2 H 0.13 0.01 9 484 69 71 MET HB3 H 0.05 0.01 9 485 69 71 MET HG2 H -2.06 0.01 2 486 69 71 MET HG3 H -2.35 0.01 2 487 69 71 MET HE H -2.91 0.01 1 488 70 72 SER H H 7.36 0.01 1 489 70 72 SER HA H 3.52 0.01 1 490 70 72 SER HB2 H 3.16 0.01 2 491 70 72 SER HB3 H 2.90 0.01 2 492 70 72 SER N N 125.0 0.1 1 493 71 73 SER H H 7.04 0.01 1 494 71 73 SER HA H 3.39 0.01 1 495 71 73 SER HB2 H 3.21 0.01 1 496 71 73 SER HB3 H 3.21 0.01 1 497 71 73 SER N N 108.8 0.1 1 498 72 74 PHE H H 8.96 0.01 1 499 72 74 PHE HA H 4.51 0.01 1 500 72 74 PHE HB2 H 3.30 0.01 2 501 72 74 PHE HB3 H 2.27 0.01 2 502 72 74 PHE HD1 H 6.65 0.01 1 503 72 74 PHE HD2 H 6.65 0.01 1 504 72 74 PHE HE1 H 6.65 0.01 1 505 72 74 PHE HE2 H 6.65 0.01 1 506 72 74 PHE HZ H 7.73 0.01 1 507 72 74 PHE N N 128.0 0.1 1 508 73 75 ALA H H 7.50 0.01 1 509 73 75 ALA HA H 3.70 0.01 1 510 73 75 ALA HB H 1.41 0.01 1 511 73 75 ALA N N 118.4 0.1 1 512 74 76 GLN H H 8.90 0.01 1 513 74 76 GLN HA H 4.20 0.01 1 514 74 76 GLN HB2 H 2.04 0.01 1 515 74 76 GLN HB3 H 2.04 0.01 1 516 74 76 GLN HG2 H 2.54 0.01 2 517 74 76 GLN HG3 H 2.22 0.01 2 518 74 76 GLN HE21 H 7.69 0.01 2 519 74 76 GLN HE22 H 6.62 0.01 2 520 74 76 GLN N N 115.8 0.1 1 521 74 76 GLN NE2 N 110.2 0.1 1 522 75 77 LEU H H 7.90 0.01 1 523 75 77 LEU HA H 4.38 0.01 1 524 75 77 LEU HB2 H 2.09 0.01 1 525 75 77 LEU HB3 H 2.09 0.01 1 526 75 77 LEU HG H 1.64 0.01 1 527 75 77 LEU HD1 H 1.05 0.01 2 528 75 77 LEU HD2 H 0.93 0.01 2 529 75 77 LEU N N 123.1 0.1 1 530 76 78 LYS H H 9.12 0.01 1 531 76 78 LYS HA H 4.24 0.01 1 532 76 78 LYS HB2 H 1.50 0.01 1 533 76 78 LYS HB3 H 1.50 0.01 1 534 76 78 LYS HG2 H 1.64 0.01 1 535 76 78 LYS HG3 H 1.64 0.01 1 536 76 78 LYS HD2 H 2.31 0.01 1 537 76 78 LYS HD3 H 2.31 0.01 1 538 76 78 LYS HE2 H 3.05 0.01 2 539 76 78 LYS HE3 H 2.97 0.01 2 540 76 78 LYS N N 118.9 0.1 1 541 77 79 ASP H H 9.22 0.01 1 542 77 79 ASP HA H 4.29 0.01 1 543 77 79 ASP HB2 H 3.07 0.01 2 544 77 79 ASP HB3 H 2.49 0.01 2 545 77 79 ASP N N 124.7 0.1 1 546 78 80 GLU H H 10.05 0.01 1 547 78 80 GLU HA H 4.02 0.01 1 548 78 80 GLU HB2 H 2.09 0.01 1 549 78 80 GLU HB3 H 2.09 0.01 1 550 78 80 GLU HG2 H 2.40 0.01 1 551 78 80 GLU HG3 H 2.40 0.01 1 552 78 80 GLU N N 116.0 0.1 1 553 79 81 GLU H H 7.26 0.01 1 554 79 81 GLU HA H 3.97 0.01 1 555 79 81 GLU HB2 H 1.95 0.01 1 556 79 81 GLU HB3 H 1.95 0.01 1 557 79 81 GLU HG2 H 2.81 0.01 2 558 79 81 GLU HG3 H 2.31 0.01 2 559 79 81 GLU N N 120.5 0.1 1 560 80 82 ILE H H 8.18 0.01 1 561 80 82 ILE HA H 3.61 0.01 1 562 80 82 ILE HB H 1.89 0.01 1 563 80 82 ILE HG12 H 1.71 0.01 1 564 80 82 ILE HG13 H 1.71 0.01 1 565 80 82 ILE HG2 H 0.69 0.01 1 566 80 82 ILE HD1 H 0.57 0.01 1 567 80 82 ILE N N 120.7 0.1 1 568 81 83 ALA H H 8.24 0.01 1 569 81 83 ALA HA H 3.66 0.01 1 570 81 83 ALA HB H 1.19 0.01 1 571 81 83 ALA N N 119.6 0.1 1 572 82 84 ALA H H 7.62 0.01 1 573 82 84 ALA HA H 4.42 0.01 1 574 82 84 ALA HB H 1.50 0.01 1 575 82 84 ALA N N 116.5 0.1 1 576 83 85 VAL H H 8.65 0.01 1 577 83 85 VAL HA H 4.38 0.01 1 578 83 85 VAL HB H 2.27 0.01 1 579 83 85 VAL HG1 H 1.66 0.01 2 580 83 85 VAL HG2 H 1.32 0.01 2 581 83 85 VAL N N 121.4 0.1 1 582 84 86 LEU H H 8.12 0.01 1 583 84 86 LEU HA H 4.29 0.01 1 584 84 86 LEU HB2 H 1.37 0.01 2 585 84 86 LEU HB3 H 0.20 0.01 2 586 84 86 LEU HG H 1.59 0.01 1 587 84 86 LEU HD1 H 0.75 0.01 2 588 84 86 LEU HD2 H 0.08 0.01 2 589 84 86 LEU N N 125.2 0.1 1 590 85 87 ASN H H 8.48 0.01 1 591 85 87 ASN HA H 5.01 0.01 1 592 85 87 ASN HB2 H 3.08 0.01 2 593 85 87 ASN HB3 H 3.02 0.01 2 594 85 87 ASN HD21 H 7.51 0.01 2 595 85 87 ASN HD22 H 7.46 0.01 2 596 85 87 ASN N N 117.5 0.1 1 597 85 87 ASN ND2 N 113.7 0.1 1 598 86 88 HIS H H 8.47 0.01 1 599 86 88 HIS HA H 4.06 0.01 1 600 86 88 HIS HB2 H 3.43 0.01 2 601 86 88 HIS HB3 H 2.76 0.01 2 602 86 88 HIS HD2 H 5.81 0.01 1 603 86 88 HIS HE1 H 7.45 0.01 1 604 86 88 HIS N N 122.1 0.1 1 605 87 89 ILE H H 8.61 0.01 1 606 87 89 ILE HA H 3.75 0.01 1 607 87 89 ILE HB H 2.20 0.01 1 608 87 89 ILE HG12 H 2.26 0.01 9 609 87 89 ILE HG13 H 2.26 0.01 9 610 87 89 ILE HG2 H 1.36 0.01 1 611 87 89 ILE HD1 H 1.45 0.01 9 612 87 89 ILE N N 112.3 0.1 1 613 88 90 ALA H H 8.04 0.01 1 614 88 90 ALA HA H 4.11 0.01 1 615 88 90 ALA HB H 1.41 0.01 1 616 88 90 ALA N N 119.6 0.1 1 617 89 91 THR H H 7.35 0.01 1 618 89 91 THR HA H 4.51 0.01 1 619 89 91 THR HB H 4.06 0.01 1 620 89 91 THR HG2 H 1.14 0.01 1 621 89 91 THR N N 103.6 0.1 1 622 90 92 ALA H H 8.80 0.01 1 623 90 92 ALA HA H 3.39 0.01 1 624 90 92 ALA HB H -0.78 0.01 1 625 90 92 ALA N N 128.0 0.1 1 626 91 93 TRP H H 8.36 0.01 1 627 91 93 TRP HA H 4.87 0.01 1 628 91 93 TRP HB2 H 3.43 0.01 2 629 91 93 TRP HB3 H 3.03 0.01 2 630 91 93 TRP HD1 H 6.98 0.01 1 631 91 93 TRP HE1 H 9.60 0.01 1 632 91 93 TRP HE3 H 7.39 0.01 1 633 91 93 TRP HZ2 H 6.88 0.01 1 634 91 93 TRP HZ3 H 6.56 0.01 1 635 91 93 TRP HH2 H 6.30 0.01 1 636 91 93 TRP N N 114.4 0.1 1 637 91 93 TRP NE1 N 128.5 0.1 1 638 92 94 GLY H H 7.35 0.01 1 639 92 94 GLY HA2 H 4.20 0.01 2 640 92 94 GLY HA3 H 3.88 0.01 2 641 92 94 GLY N N 106.4 0.1 1 642 93 95 ASP H H 8.41 0.01 1 643 93 95 ASP HA H 4.11 0.01 1 644 93 95 ASP HB2 H 3.03 0.01 2 645 93 95 ASP HB3 H 2.04 0.01 2 646 93 95 ASP N N 123.1 0.1 1 647 94 96 ALA H H 8.44 0.01 1 648 94 96 ALA HA H 3.43 0.01 1 649 94 96 ALA HB H 0.70 0.01 1 650 94 96 ALA N N 117.9 0.1 1 651 95 97 LYS H H 7.18 0.01 1 652 95 97 LYS HA H 4.06 0.01 1 653 95 97 LYS HB2 H 1.91 0.01 2 654 95 97 LYS HB3 H 1.79 0.01 2 655 95 97 LYS HG2 H 1.51 0.01 2 656 95 97 LYS HG3 H 1.46 0.01 2 657 95 97 LYS HD2 H 1.70 0.01 1 658 95 97 LYS HD3 H 1.70 0.01 1 659 95 97 LYS HE2 H 3.03 0.01 1 660 95 97 LYS HE3 H 3.03 0.01 1 661 95 97 LYS N N 114.4 0.1 1 662 96 98 LYS H H 7.71 0.01 1 663 96 98 LYS HA H 4.33 0.01 1 664 96 98 LYS HB2 H 2.09 0.01 2 665 96 98 LYS HB3 H 1.86 0.01 2 666 96 98 LYS HG2 H 1.46 0.01 2 667 96 98 LYS HG3 H 1.41 0.01 2 668 96 98 LYS HD2 H 1.66 0.01 2 669 96 98 LYS HD3 H 1.60 0.01 2 670 96 98 LYS HE2 H 2.98 0.01 1 671 96 98 LYS HE3 H 2.98 0.01 1 672 96 98 LYS N N 116.0 0.1 1 673 97 99 VAL H H 7.36 0.01 1 674 97 99 VAL HA H 4.24 0.01 1 675 97 99 VAL HB H 2.22 0.01 1 676 97 99 VAL HG1 H 0.92 0.01 1 677 97 99 VAL HG2 H 0.92 0.01 1 678 97 99 VAL N N 119.8 0.1 1 679 98 100 LYS H H 8.67 0.01 1 680 98 100 LYS HA H 4.24 0.01 1 681 98 100 LYS HB2 H 1.82 0.01 1 682 98 100 LYS HB3 H 1.82 0.01 1 683 98 100 LYS HG2 H 1.54 0.01 2 684 98 100 LYS HG3 H 1.41 0.01 2 685 98 100 LYS HD2 H 1.74 0.01 1 686 98 100 LYS HD3 H 1.74 0.01 1 687 98 100 LYS HE2 H 3.03 0.01 1 688 98 100 LYS HE3 H 3.03 0.01 1 689 98 100 LYS N N 127.5 0.1 1 690 99 101 GLY H H 9.01 0.01 1 691 99 101 GLY HA2 H 3.95 0.01 2 692 99 101 GLY HA3 H 3.86 0.01 2 693 99 101 GLY N N 113.0 0.1 1 694 100 102 PHE H H 7.88 0.01 1 695 100 102 PHE HA H 4.11 0.01 1 696 100 102 PHE HB2 H 3.16 0.01 2 697 100 102 PHE HB3 H 2.81 0.01 2 698 100 102 PHE HD1 H 7.04 0.01 1 699 100 102 PHE HD2 H 7.04 0.01 1 700 100 102 PHE HE1 H 7.30 0.01 1 701 100 102 PHE HE2 H 7.30 0.01 1 702 100 102 PHE HZ H 7.29 0.01 1 703 100 102 PHE N N 120.3 0.1 1 704 101 103 LYS H H 6.68 0.01 1 705 101 103 LYS HA H 4.47 0.01 1 706 101 103 LYS HB2 H 1.31 0.01 1 707 101 103 LYS HB3 H 1.31 0.01 1 708 101 103 LYS HG2 H 1.25 0.01 2 709 101 103 LYS HG3 H 1.22 0.01 2 710 101 103 LYS HD2 H 1.55 0.01 1 711 101 103 LYS HD3 H 1.55 0.01 1 712 101 103 LYS HE2 H 2.90 0.01 1 713 101 103 LYS HE3 H 2.90 0.01 1 714 101 103 LYS N N 128.7 0.1 1 715 102 104 PRO HA H 4.09 0.01 1 716 102 104 PRO HB2 H 2.31 0.01 2 717 102 104 PRO HB3 H 1.99 0.01 2 718 102 104 PRO HG2 H 1.92 0.01 2 719 102 104 PRO HG3 H 1.75 0.01 2 720 102 104 PRO HD2 H 3.63 0.01 2 721 102 104 PRO HD3 H 3.42 0.01 2 722 103 105 PHE H H 10.24 0.01 1 723 103 105 PHE HA H 4.47 0.01 1 724 103 105 PHE HB2 H 3.12 0.01 2 725 103 105 PHE HB3 H 2.63 0.01 2 726 103 105 PHE HD1 H 7.35 0.01 1 727 103 105 PHE HD2 H 7.35 0.01 1 728 103 105 PHE HE1 H 7.40 0.01 1 729 103 105 PHE HE2 H 7.40 0.01 1 730 103 105 PHE HZ H 7.35 0.01 1 731 103 105 PHE N N 122.8 0.1 1 732 104 106 THR H H 8.26 0.01 1 733 104 106 THR HA H 4.75 0.01 1 734 104 106 THR HB H 4.65 0.01 1 735 104 106 THR HG2 H 1.23 0.01 1 736 104 106 THR N N 110.9 0.1 1 737 105 107 ALA H H 8.95 0.01 1 738 105 107 ALA HA H 3.79 0.01 1 739 105 107 ALA HB H 1.46 0.01 1 740 105 107 ALA N N 123.5 0.1 1 741 106 108 GLU H H 8.60 0.01 1 742 106 108 GLU HA H 3.97 0.01 1 743 106 108 GLU HB2 H 2.09 0.01 2 744 106 108 GLU HB3 H 1.95 0.01 2 745 106 108 GLU HG2 H 2.43 0.01 2 746 106 108 GLU HG3 H 2.30 0.01 2 747 106 108 GLU N N 116.3 0.1 1 748 107 109 GLU H H 7.59 0.01 1 749 107 109 GLU HA H 4.02 0.01 1 750 107 109 GLU HB2 H 2.34 0.01 2 751 107 109 GLU HB3 H 2.13 0.01 2 752 107 109 GLU HG2 H 2.41 0.01 2 753 107 109 GLU HG3 H 2.38 0.01 2 754 107 109 GLU N N 119.3 0.1 1 755 108 110 VAL H H 7.18 0.01 1 756 108 110 VAL HA H 3.70 0.01 1 757 108 110 VAL HB H 2.27 0.01 1 758 108 110 VAL HG1 H 1.01 0.01 2 759 108 110 VAL HG2 H 0.97 0.01 2 760 108 110 VAL N N 118.6 0.1 1 761 109 111 LYS H H 8.21 0.01 1 762 109 111 LYS HA H 3.72 0.01 1 763 109 111 LYS HB2 H 2.09 0.01 2 764 109 111 LYS HB3 H 1.82 0.01 2 765 109 111 LYS HG2 H 1.42 0.01 2 766 109 111 LYS HG3 H 1.33 0.01 2 767 109 111 LYS HD2 H 1.73 0.01 1 768 109 111 LYS HD3 H 1.73 0.01 1 769 109 111 LYS HE2 H 2.98 0.01 1 770 109 111 LYS HE3 H 2.98 0.01 1 771 109 111 LYS N N 119.3 0.1 1 772 110 112 LYS H H 7.57 0.01 1 773 110 112 LYS HA H 4.06 0.01 1 774 110 112 LYS HB2 H 1.91 0.01 1 775 110 112 LYS HB3 H 1.91 0.01 1 776 110 112 LYS HG2 H 1.50 0.01 1 777 110 112 LYS HG3 H 1.50 0.01 1 778 110 112 LYS HD2 H 1.74 0.01 2 779 110 112 LYS HD3 H 1.67 0.01 2 780 110 112 LYS HE2 H 3.00 0.01 1 781 110 112 LYS HE3 H 3.00 0.01 1 782 110 112 LYS N N 115.8 0.1 1 783 111 113 LEU H H 7.36 0.01 1 784 111 113 LEU HA H 4.51 0.01 1 785 111 113 LEU HB2 H 1.86 0.01 1 786 111 113 LEU HB3 H 1.86 0.01 1 787 111 113 LEU HG H 1.68 0.01 1 788 111 113 LEU HD1 H 1.07 0.01 2 789 111 113 LEU HD2 H 0.97 0.01 2 790 111 113 LEU N N 117.0 0.1 1 791 112 114 ARG H H 7.87 0.01 1 792 112 114 ARG HA H 4.20 0.01 1 793 112 114 ARG HB2 H 2.09 0.01 1 794 112 114 ARG HB3 H 2.09 0.01 1 795 112 114 ARG HG2 H 1.91 0.01 2 796 112 114 ARG HG3 H 1.64 0.01 2 797 112 114 ARG HD2 H 3.21 0.01 2 798 112 114 ARG HD3 H 3.12 0.01 2 799 112 114 ARG HE H 9.13 0.01 1 800 112 114 ARG N N 122.1 0.1 1 801 112 114 ARG NE N 86.0 0.1 1 802 113 115 ALA H H 7.28 0.01 1 803 113 115 ALA HA H 4.29 0.01 1 804 113 115 ALA HB H 1.50 0.01 1 805 113 115 ALA N N 117.7 0.1 1 806 114 116 LYS H H 7.15 0.01 1 807 114 116 LYS HA H 4.15 0.01 1 808 114 116 LYS HB2 H 1.66 0.01 1 809 114 116 LYS HB3 H 1.66 0.01 1 810 114 116 LYS HG2 H 1.50 0.01 2 811 114 116 LYS HG3 H 1.37 0.01 2 812 114 116 LYS HD2 H 1.65 0.01 1 813 114 116 LYS HD3 H 1.65 0.01 1 814 114 116 LYS HE2 H 2.94 0.01 1 815 114 116 LYS HE3 H 2.94 0.01 1 816 114 116 LYS N N 116.7 0.1 1 817 115 117 LYS H H 7.95 0.01 1 818 115 117 LYS HA H 3.66 0.01 1 819 115 117 LYS HB2 H 1.71 0.01 1 820 115 117 LYS HB3 H 1.71 0.01 1 821 115 117 LYS HG2 H 1.37 0.01 1 822 115 117 LYS HG3 H 1.37 0.01 1 823 115 117 LYS HD2 H 1.69 0.01 1 824 115 117 LYS HD3 H 1.69 0.01 1 825 115 117 LYS HE2 H 3.03 0.01 1 826 115 117 LYS HE3 H 3.03 0.01 1 827 115 117 LYS N N 116.3 0.1 1 828 116 118 LEU H H 4.35 0.01 1 829 116 118 LEU HA H 4.56 0.01 1 830 116 118 LEU HB2 H 1.39 0.01 1 831 116 118 LEU HB3 H 1.39 0.01 1 832 116 118 LEU HG H 1.12 0.01 1 833 116 118 LEU HD1 H 0.77 0.01 2 834 116 118 LEU HD2 H 0.62 0.01 2 835 116 118 LEU N N 117.7 0.1 1 836 117 119 THR H H 8.48 0.01 1 837 117 119 THR HA H 4.69 0.01 1 838 117 119 THR HB H 3.61 0.01 1 839 117 119 THR HG2 H 1.28 0.01 1 840 117 119 THR N N 111.8 0.1 1 841 118 120 PRO HA H 4.13 0.01 1 842 118 120 PRO HB2 H 1.97 0.01 2 843 118 120 PRO HB3 H 1.55 0.01 2 844 118 120 PRO HG2 H 2.13 0.01 2 845 118 120 PRO HG3 H 1.93 0.01 2 846 118 120 PRO HD2 H 3.83 0.01 1 847 118 120 PRO HD3 H 3.83 0.01 1 848 119 121 GLN H H 7.78 0.01 1 849 119 121 GLN HA H 4.24 0.01 1 850 119 121 GLN HB2 H 2.13 0.01 2 851 119 121 GLN HB3 H 2.02 0.01 2 852 119 121 GLN HG2 H 2.58 0.01 2 853 119 121 GLN HG3 H 2.45 0.01 2 854 119 121 GLN HE21 H 7.48 0.01 2 855 119 121 GLN HE22 H 6.76 0.01 2 856 119 121 GLN N N 115.1 0.1 1 857 119 121 GLN NE2 N 111.6 0.1 1 858 120 122 GLN H H 7.89 0.01 1 859 120 122 GLN HA H 4.24 0.01 1 860 120 122 GLN HB2 H 2.08 0.01 1 861 120 122 GLN HB3 H 2.08 0.01 1 862 120 122 GLN HG2 H 2.50 0.01 1 863 120 122 GLN HG3 H 2.50 0.01 1 864 120 122 GLN HE21 H 7.53 0.01 2 865 120 122 GLN HE22 H 6.76 0.01 2 866 120 122 GLN N N 121.0 0.1 1 867 120 122 GLN NE2 N 111.1 0.1 1 868 121 123 VAL H H 8.12 0.01 1 869 121 123 VAL HA H 3.52 0.01 1 870 121 123 VAL HB H 2.58 0.01 1 871 121 123 VAL HG1 H 1.05 0.01 1 872 121 123 VAL HG2 H 1.05 0.01 1 873 121 123 VAL N N 124.0 0.1 1 874 122 124 LEU H H 7.71 0.01 1 875 122 124 LEU HA H 4.20 0.01 1 876 122 124 LEU HB2 H 2.36 0.01 2 877 122 124 LEU HB3 H 2.00 0.01 2 878 122 124 LEU HG H 1.68 0.01 1 879 122 124 LEU HD1 H 1.24 0.01 2 880 122 124 LEU HD2 H 1.05 0.01 2 881 122 124 LEU N N 122.4 0.1 1 882 123 125 THR H H 7.81 0.01 1 883 123 125 THR HA H 3.88 0.01 1 884 123 125 THR HB H 4.51 0.01 1 885 123 125 THR HG2 H 1.32 0.01 1 886 123 125 THR N N 115.8 0.1 1 887 124 126 GLU H H 7.88 0.01 1 888 124 126 GLU HA H 4.11 0.01 1 889 124 126 GLU HB2 H 2.33 0.01 2 890 124 126 GLU HB3 H 2.06 0.01 2 891 124 126 GLU HG2 H 2.55 0.01 1 892 124 126 GLU HG3 H 2.55 0.01 1 893 124 126 GLU N N 121.0 0.1 1 894 125 127 ARG H H 8.49 0.01 1 895 125 127 ARG HA H 3.11 0.01 1 896 125 127 ARG HB2 H 2.40 0.01 1 897 125 127 ARG HB3 H 2.40 0.01 1 898 125 127 ARG HG2 H 2.02 0.01 9 899 125 127 ARG HG3 H 1.90 0.01 9 900 125 127 ARG HD2 H 3.57 0.01 2 901 125 127 ARG HD3 H 3.30 0.01 2 902 125 127 ARG HE H 10.33 0.01 1 903 125 127 ARG N N 124.5 0.1 1 904 125 127 ARG NE N 89.0 0.1 1 905 126 128 LYS H H 8.28 0.01 1 906 126 128 LYS HA H 4.24 0.01 1 907 126 128 LYS HB2 H 2.06 0.01 2 908 126 128 LYS HB3 H 2.00 0.01 2 909 126 128 LYS HG2 H 1.60 0.01 1 910 126 128 LYS HG3 H 1.60 0.01 1 911 126 128 LYS HD2 H 1.84 0.01 2 912 126 128 LYS HD3 H 1.78 0.01 2 913 126 128 LYS HE2 H 3.07 0.01 1 914 126 128 LYS HE3 H 3.07 0.01 1 915 126 128 LYS N N 117.9 0.1 1 916 127 129 LYS H H 7.93 0.01 1 917 127 129 LYS HA H 4.11 0.01 1 918 127 129 LYS HB2 H 2.04 0.01 2 919 127 129 LYS HB3 H 1.99 0.01 2 920 127 129 LYS HG2 H 1.50 0.01 1 921 127 129 LYS HG3 H 1.50 0.01 1 922 127 129 LYS HD2 H 1.77 0.01 1 923 127 129 LYS HD3 H 1.77 0.01 1 924 127 129 LYS HE2 H 2.87 0.01 1 925 127 129 LYS HE3 H 2.87 0.01 1 926 127 129 LYS N N 120.7 0.1 1 927 128 130 LEU H H 7.57 0.01 1 928 128 130 LEU HA H 4.29 0.01 1 929 128 130 LEU HB2 H 2.05 0.01 2 930 128 130 LEU HB3 H 1.46 0.01 2 931 128 130 LEU HG H 1.97 0.01 1 932 128 130 LEU HD1 H 0.79 0.01 2 933 128 130 LEU HD2 H 0.70 0.01 2 934 128 130 LEU N N 116.5 0.1 1 935 129 131 GLY H H 7.86 0.01 1 936 129 131 GLY HA2 H 4.24 0.01 2 937 129 131 GLY HA3 H 3.79 0.01 2 938 129 131 GLY N N 103.9 0.1 1 939 130 132 LEU H H 7.16 0.01 1 940 130 132 LEU HA H 4.51 0.01 1 941 130 132 LEU HB2 H 1.75 0.01 1 942 130 132 LEU HB3 H 1.75 0.01 1 943 130 132 LEU HG H 1.60 0.01 1 944 130 132 LEU HD1 H 0.92 0.01 2 945 130 132 LEU HD2 H 0.90 0.01 2 946 130 132 LEU N N 120.0 0.1 1 947 131 133 LYS H H 8.55 0.01 1 948 131 133 LYS HA H 4.24 0.01 1 949 131 133 LYS HB2 H 1.75 0.01 2 950 131 133 LYS HB3 H 1.69 0.01 2 951 131 133 LYS HG2 H 1.49 0.01 2 952 131 133 LYS HG3 H 1.46 0.01 2 953 131 133 LYS HD2 H 1.85 0.01 1 954 131 133 LYS HD3 H 1.85 0.01 1 955 131 133 LYS HE2 H 3.03 0.01 1 956 131 133 LYS HE3 H 3.03 0.01 1 957 131 133 LYS N N 130.3 0.1 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H-1H_TOCSY 1H-1H_NOESY 15N-1H_TROSY 15N-1H_TOCSY-TROSY 15N-1H_NOESY-TROSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'heme c' _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 HAA1 H 4.34 0.01 2 2 . 1 HEM HAA2 H 3.66 0.01 2 3 . 1 HEM HAB H 4.97 0.01 1 4 . 1 HEM HAC H 6.02 0.01 1 5 . 1 HEM HAD1 H 4.36 0.01 9 6 . 1 HEM HAD2 H 4.10 0.01 2 7 . 1 HEM HBA1 H 3.22 0.01 2 8 . 1 HEM HBA2 H 2.87 0.01 2 9 . 1 HEM HBB H 0.88 0.01 1 10 . 1 HEM HBC H 2.41 0.01 1 11 . 1 HEM HBD1 H 2.91 0.01 2 12 . 1 HEM HBD2 H 2.58 0.01 2 13 . 1 HEM H2D H 12.38 0.01 1 14 . 1 HEM HMA H 3.05 0.01 1 15 . 1 HEM HMB H 3.54 0.01 1 16 . 1 HEM HMC H 3.93 0.01 1 17 . 1 HEM HMD H 3.82 0.01 1 18 . 1 HEM HHA H 9.30 0.01 1 19 . 1 HEM HHB H 9.13 0.01 1 20 . 1 HEM HHC H 9.62 0.01 1 21 . 1 HEM HHD H 9.86 0.01 1 stop_ save_