data_6967 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N assignment of cytochrome c552 from Thermus thermophilus in the oxidized state ; _BMRB_accession_number 6967 _BMRB_flat_file_name bmr6967.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" 809 "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 6966 'same protein in reduced 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 yes _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 23:46:44 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 . 'potassium hexacyanoferrate (III)' 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 . 'potassium hexacyanoferrate (III)' 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 HA H 4.44 0.01 9 2 0 2 ALA H H 8.27 0.01 1 3 0 2 ALA HA H 4.30 0.01 1 4 0 2 ALA HB H 1.37 0.01 1 5 0 2 ALA N N 125.2 0.1 1 6 1 3 GLN H H 8.46 0.01 1 7 1 3 GLN HA H 4.27 0.01 1 8 1 3 GLN HB2 H 2.05 0.01 2 9 1 3 GLN HB3 H 1.93 0.01 2 10 1 3 GLN HG2 H 2.35 0.01 1 11 1 3 GLN HG3 H 2.35 0.01 1 12 1 3 GLN HE21 H 7.68 0.01 2 13 1 3 GLN HE22 H 6.96 0.01 2 14 1 3 GLN N N 120.3 0.1 1 15 1 3 GLN NE2 N 110.9 0.1 1 16 2 4 ALA H H 8.38 0.01 1 17 2 4 ALA HA H 4.26 0.01 1 18 2 4 ALA HB H 1.14 0.01 1 19 2 4 ALA N N 125.0 0.1 1 20 3 5 ASP H H 8.43 0.01 1 21 3 5 ASP HA H 4.62 0.01 1 22 3 5 ASP HB2 H 2.78 0.01 2 23 3 5 ASP HB3 H 2.49 0.01 2 24 3 5 ASP N N 121.3 0.1 1 25 4 6 GLY H H 8.89 0.01 1 26 4 6 GLY HA2 H 3.59 0.01 2 27 4 6 GLY HA3 H 3.06 0.01 2 28 4 6 GLY N N 112.1 0.1 1 29 5 7 ALA H H 7.78 0.01 1 30 5 7 ALA HA H 2.71 0.01 1 31 5 7 ALA HB H 1.29 0.01 1 32 5 7 ALA N N 122.4 0.1 1 33 6 8 LYS H H 7.32 0.01 1 34 6 8 LYS HA H 4.02 0.01 1 35 6 8 LYS HB2 H 1.85 0.01 1 36 6 8 LYS HB3 H 1.85 0.01 1 37 6 8 LYS HG2 H 1.43 0.01 2 38 6 8 LYS HG3 H 1.29 0.01 2 39 6 8 LYS HD2 H 1.65 0.01 1 40 6 8 LYS HD3 H 1.65 0.01 1 41 6 8 LYS HE2 H 2.94 0.01 1 42 6 8 LYS HE3 H 2.94 0.01 1 43 6 8 LYS N N 118.4 0.1 1 44 7 9 ILE H H 7.84 0.01 1 45 7 9 ILE HA H 3.59 0.01 1 46 7 9 ILE HB H 1.46 0.01 1 47 7 9 ILE HG12 H 1.32 0.01 1 48 7 9 ILE HG13 H 1.32 0.01 1 49 7 9 ILE HG2 H 0.37 0.01 1 50 7 9 ILE HD1 H 0.61 0.01 1 51 7 9 ILE N N 121.0 0.1 1 52 8 10 TYR H H 7.78 0.01 1 53 8 10 TYR HA H 3.41 0.01 1 54 8 10 TYR HB2 H 2.49 0.01 1 55 8 10 TYR HB3 H 2.49 0.01 1 56 8 10 TYR HD1 H 6.03 0.01 1 57 8 10 TYR HD2 H 7.13 0.01 1 58 8 10 TYR HE1 H 5.80 0.01 1 59 8 10 TYR HE2 H 7.36 0.01 1 60 8 10 TYR N N 117.7 0.1 1 61 9 11 ALA H H 7.32 0.01 1 62 9 11 ALA HA H 4.12 0.01 1 63 9 11 ALA HB H 1.53 0.01 1 64 9 11 ALA N N 122.9 0.1 1 65 10 12 GLN H H 8.01 0.01 1 66 10 12 GLN HA H 4.20 0.01 1 67 10 12 GLN HB2 H 2.15 0.01 2 68 10 12 GLN HB3 H 1.62 0.01 2 69 10 12 GLN HG2 H 2.30 0.01 1 70 10 12 GLN HG3 H 2.30 0.01 1 71 10 12 GLN HE21 H 7.38 0.01 2 72 10 12 GLN HE22 H 6.44 0.01 2 73 10 12 GLN N N 113.8 0.1 1 74 10 12 GLN NE2 N 109.8 0.1 1 75 11 13 CYS H H 7.59 0.01 1 76 11 13 CYS HA H 4.31 0.01 1 77 11 13 CYS HB2 H 1.67 0.01 2 78 11 13 CYS HB3 H 1.38 0.01 2 79 11 13 CYS N N 117.3 0.1 1 80 12 14 ALA H H 7.63 0.01 1 81 12 14 ALA HA H 4.31 0.01 1 82 12 14 ALA HB H 1.67 0.01 1 83 12 14 ALA N N 121.7 0.1 1 84 13 15 GLY H H 9.65 0.01 1 85 13 15 GLY HA2 H 4.37 0.01 1 86 13 15 GLY HA3 H 4.37 0.01 1 87 13 15 GLY N N 108.6 0.1 1 88 14 16 CYS H H 8.55 0.01 1 89 14 16 CYS HA H 6.23 0.01 1 90 14 16 CYS N N 114.5 0.1 1 91 15 17 HIS H H 6.30 0.01 1 92 15 17 HIS HA H 3.31 0.01 9 93 15 17 HIS N N 116.3 0.1 1 94 16 18 GLN H H 8.98 0.01 1 95 16 18 GLN HA H 5.37 0.01 1 96 16 18 GLN HB2 H 3.69 0.01 2 97 16 18 GLN HB3 H 2.92 0.01 2 98 16 18 GLN HG2 H 3.10 0.01 2 99 16 18 GLN HG3 H 2.78 0.01 2 100 16 18 GLN HE21 H 7.69 0.01 2 101 16 18 GLN HE22 H 7.40 0.01 2 102 16 18 GLN N N 110.2 0.1 1 103 16 18 GLN NE2 N 116.8 0.1 1 104 17 19 GLN H H 10.15 0.01 1 105 17 19 GLN HA H 4.79 0.01 9 106 17 19 GLN HB2 H 2.48 0.01 1 107 17 19 GLN HB3 H 2.48 0.01 1 108 17 19 GLN HG2 H 2.79 0.01 1 109 17 19 GLN HG3 H 2.79 0.01 1 110 17 19 GLN HE21 H 7.77 0.01 2 111 17 19 GLN HE22 H 7.08 0.01 2 112 17 19 GLN N N 126.9 0.1 1 113 17 19 GLN NE2 N 111.2 0.1 1 114 18 20 ASN H H 8.37 0.01 1 115 18 20 ASN HA H 5.13 0.01 1 116 18 20 ASN HB2 H 3.30 0.01 2 117 18 20 ASN HB3 H 3.06 0.01 2 118 18 20 ASN HD21 H 7.72 0.01 2 119 18 20 ASN HD22 H 7.05 0.01 2 120 18 20 ASN N N 113.1 0.1 1 121 18 20 ASN ND2 N 109.8 0.1 1 122 19 21 GLY H H 7.96 0.01 1 123 19 21 GLY HA2 H 3.69 0.01 2 124 19 21 GLY HA3 H 2.10 0.01 2 125 19 21 GLY N N 103.7 0.1 1 126 20 22 GLN H H 8.74 0.01 1 127 20 22 GLN HA H 4.60 0.01 1 128 20 22 GLN HB2 H 2.44 0.01 2 129 20 22 GLN HB3 H 2.19 0.01 2 130 20 22 GLN HG2 H 2.49 0.01 2 131 20 22 GLN HG3 H 2.15 0.01 2 132 20 22 GLN HE21 H 7.63 0.01 2 133 20 22 GLN HE22 H 6.99 0.01 2 134 20 22 GLN N N 119.4 0.1 1 135 20 22 GLN NE2 N 111.9 0.1 1 136 21 23 GLY H H 8.86 0.01 1 137 21 23 GLY HA2 H 4.74 0.01 1 138 21 23 GLY HA3 H 4.74 0.01 1 139 21 23 GLY N N 106.0 0.1 1 140 22 24 ILE H H 9.23 0.01 1 141 22 24 ILE HA H 5.01 0.01 1 142 22 24 ILE HB H 2.23 0.01 1 143 22 24 ILE HG12 H 2.32 0.01 2 144 22 24 ILE HG13 H 1.87 0.01 2 145 22 24 ILE HG2 H 1.07 0.01 1 146 22 24 ILE HD1 H 1.40 0.01 1 147 22 24 ILE N N 118.2 0.1 1 148 23 25 PRO HA H 4.38 0.01 1 149 23 25 PRO HB2 H 1.97 0.01 9 150 23 25 PRO HB3 H 1.97 0.01 9 151 23 25 PRO HG2 H 2.13 0.01 9 152 23 25 PRO HG3 H 2.13 0.01 9 153 23 25 PRO HD2 H 4.06 0.01 2 154 23 25 PRO HD3 H 3.91 0.01 2 155 24 26 GLY H H 7.16 0.01 1 156 24 26 GLY HA2 H 3.93 0.01 2 157 24 26 GLY HA3 H 2.91 0.01 2 158 24 26 GLY N N 111.6 0.1 1 159 25 27 ALA H H 8.11 0.01 1 160 25 27 ALA HA H 4.04 0.01 1 161 25 27 ALA HB H 0.47 0.01 1 162 25 27 ALA N N 122.4 0.1 1 163 26 28 PHE H H 8.41 0.01 1 164 26 28 PHE HA H 4.00 0.01 1 165 26 28 PHE HB2 H 3.51 0.01 1 166 26 28 PHE HB3 H 3.01 0.01 1 167 26 28 PHE HD1 H 6.67 0.01 1 168 26 28 PHE HD2 H 6.67 0.01 1 169 26 28 PHE HE1 H 7.33 0.01 1 170 26 28 PHE HE2 H 7.33 0.01 1 171 26 28 PHE HZ H 7.37 0.01 1 172 26 28 PHE N N 114.9 0.1 1 173 27 29 PRO HA H 2.99 0.01 9 174 27 29 PRO HB2 H 1.36 0.01 9 175 27 29 PRO HB3 H 1.36 0.01 9 176 27 29 PRO HG2 H -0.96 0.01 9 177 27 29 PRO HG3 H -1.29 0.01 9 178 27 29 PRO HD2 H -0.56 0.01 9 179 27 29 PRO HD3 H -0.56 0.01 9 180 28 30 PRO HA H 4.68 0.01 1 181 28 30 PRO HB2 H 2.07 0.01 9 182 28 30 PRO HB3 H 2.07 0.01 9 183 28 30 PRO HG2 H 1.98 0.01 9 184 28 30 PRO HG3 H 1.98 0.01 9 185 28 30 PRO HD2 H 3.81 0.01 9 186 28 30 PRO HD3 H 3.75 0.01 9 187 29 31 LEU H H 8.75 0.01 1 188 29 31 LEU HA H 4.41 0.01 1 189 29 31 LEU HB2 H 1.86 0.01 2 190 29 31 LEU HB3 H 1.11 0.01 2 191 29 31 LEU HG H 2.50 0.01 1 192 29 31 LEU HD1 H -0.34 0.01 1 193 29 31 LEU HD2 H -0.80 0.01 1 194 29 31 LEU N N 113.5 0.1 1 195 30 32 ALA H H 8.07 0.01 1 196 30 32 ALA HA H 4.41 0.01 1 197 30 32 ALA HB H 1.04 0.01 1 198 30 32 ALA N N 124.8 0.1 1 199 31 33 GLY H H 10.78 0.01 1 200 31 33 GLY HA2 H 4.28 0.01 2 201 31 33 GLY HA3 H 3.59 0.01 2 202 31 33 GLY N N 120.6 0.1 1 203 32 34 HIS H H 7.90 0.01 1 204 32 34 HIS HA H 5.03 0.01 1 205 32 34 HIS HB2 H 2.83 0.01 2 206 32 34 HIS HB3 H 2.66 0.01 2 207 32 34 HIS HD2 H 6.85 0.01 1 208 32 34 HIS HE1 H 8.10 0.01 1 209 32 34 HIS N N 119.9 0.1 1 210 33 35 VAL H H 8.41 0.01 1 211 33 35 VAL HA H 3.21 0.01 1 212 33 35 VAL HB H 1.82 0.01 1 213 33 35 VAL HG1 H 0.64 0.01 1 214 33 35 VAL HG2 H 0.70 0.01 1 215 33 35 VAL N N 123.6 0.1 1 216 34 36 ALA H H 10.38 0.01 1 217 34 36 ALA HA H 3.67 0.01 1 218 34 36 ALA HB H 1.43 0.01 1 219 34 36 ALA N N 122.2 0.1 1 220 35 37 GLU H H 6.91 0.01 1 221 35 37 GLU HA H 4.02 0.01 1 222 35 37 GLU HB2 H 2.37 0.01 1 223 35 37 GLU HB3 H 2.37 0.01 1 224 35 37 GLU HG2 H 2.57 0.01 2 225 35 37 GLU HG3 H 2.15 0.01 2 226 35 37 GLU N N 114.5 0.1 1 227 36 38 ILE H H 7.23 0.01 1 228 36 38 ILE HA H 3.59 0.01 1 229 36 38 ILE HB H 1.83 0.01 1 230 36 38 ILE HG12 H 1.36 0.01 2 231 36 38 ILE HG13 H 0.77 0.01 2 232 36 38 ILE HG2 H 1.08 0.01 1 233 36 38 ILE HD1 H 0.65 0.01 1 234 36 38 ILE N N 118.2 0.1 1 235 37 39 LEU H H 8.47 0.01 1 236 37 39 LEU HA H 4.02 0.01 1 237 37 39 LEU HB2 H 1.84 0.01 2 238 37 39 LEU HB3 H 1.53 0.01 2 239 37 39 LEU HG H 1.78 0.01 1 240 37 39 LEU HD1 H 1.01 0.01 2 241 37 39 LEU HD2 H 0.63 0.01 2 242 37 39 LEU N N 115.6 0.1 1 243 38 40 ALA H H 7.34 0.01 1 244 38 40 ALA HA H 4.28 0.01 1 245 38 40 ALA HB H 1.55 0.01 1 246 38 40 ALA N N 118.0 0.1 1 247 39 41 LYS H H 7.66 0.01 1 248 39 41 LYS HA H 4.60 0.01 1 249 39 41 LYS HB2 H 2.10 0.01 2 250 39 41 LYS HB3 H 1.91 0.01 2 251 39 41 LYS HG2 H 1.48 0.01 1 252 39 41 LYS HG3 H 1.48 0.01 1 253 39 41 LYS HD2 H 1.78 0.01 1 254 39 41 LYS HD3 H 1.78 0.01 1 255 39 41 LYS HE2 H 3.01 0.01 1 256 39 41 LYS HE3 H 3.01 0.01 1 257 39 41 LYS N N 117.0 0.1 1 258 40 42 GLU H H 9.05 0.01 1 259 40 42 GLU HA H 4.26 0.01 1 260 40 42 GLU HB2 H 2.10 0.01 1 261 40 42 GLU HB3 H 2.10 0.01 1 262 40 42 GLU HG2 H 2.39 0.01 1 263 40 42 GLU HG3 H 2.39 0.01 1 264 40 42 GLU N N 126.7 0.1 1 265 41 43 GLY H H 9.09 0.01 1 266 41 43 GLY HA2 H 4.46 0.01 2 267 41 43 GLY HA3 H 4.22 0.01 2 268 41 43 GLY N N 115.2 0.1 1 269 42 44 GLY H H 8.98 0.01 1 270 42 44 GLY HA2 H 4.60 0.01 2 271 42 44 GLY HA3 H 3.78 0.01 2 272 42 44 GLY N N 113.1 0.1 1 273 43 45 ARG H H 8.61 0.01 1 274 43 45 ARG HA H 4.07 0.01 1 275 43 45 ARG HB2 H 1.93 0.01 2 276 43 45 ARG HB3 H 1.85 0.01 2 277 43 45 ARG HG2 H 1.63 0.01 2 278 43 45 ARG HG3 H 1.40 0.01 2 279 43 45 ARG HD2 H 3.17 0.01 2 280 43 45 ARG HD3 H 3.04 0.01 2 281 43 45 ARG HE H 8.80 0.01 1 282 43 45 ARG N N 120.8 0.1 1 283 43 45 ARG NE N 83.4 0.1 1 284 44 46 GLU H H 8.23 0.01 1 285 44 46 GLU HA H 3.98 0.01 1 286 44 46 GLU HB2 H 2.36 0.01 2 287 44 46 GLU HB3 H 2.06 0.01 2 288 44 46 GLU HG2 H 2.68 0.01 2 289 44 46 GLU HG3 H 2.43 0.01 2 290 44 46 GLU N N 116.8 0.1 1 291 45 47 TYR H H 8.29 0.01 1 292 45 47 TYR HA H 4.38 0.01 1 293 45 47 TYR HB2 H 3.49 0.01 1 294 45 47 TYR HB3 H 3.39 0.01 1 295 45 47 TYR HD1 H 7.24 0.01 1 296 45 47 TYR HD2 H 7.02 0.01 1 297 45 47 TYR HE1 H 6.91 0.01 1 298 45 47 TYR HE2 H 7.38 0.01 1 299 45 47 TYR N N 118.9 0.1 1 300 46 48 LEU H H 7.94 0.01 1 301 46 48 LEU HA H 3.78 0.01 1 302 46 48 LEU HB2 H 2.13 0.01 2 303 46 48 LEU HB3 H 1.10 0.01 2 304 46 48 LEU HG H 2.14 0.01 1 305 46 48 LEU HD1 H 0.89 0.01 1 306 46 48 LEU HD2 H 0.78 0.01 1 307 46 48 LEU N N 116.6 0.1 1 308 47 49 ILE H H 7.21 0.01 1 309 47 49 ILE HA H 3.30 0.01 1 310 47 49 ILE HB H 2.25 0.01 1 311 47 49 ILE HG12 H 2.01 0.01 1 312 47 49 ILE HG13 H 2.01 0.01 1 313 47 49 ILE HG2 H 1.00 0.01 1 314 47 49 ILE HD1 H 0.47 0.01 1 315 47 49 ILE N N 115.6 0.1 1 316 48 50 LEU H H 8.82 0.01 1 317 48 50 LEU HA H 4.36 0.01 1 318 48 50 LEU HB2 H 2.82 0.01 2 319 48 50 LEU HB3 H 1.92 0.01 2 320 48 50 LEU HG H 2.59 0.01 1 321 48 50 LEU HD1 H 1.41 0.01 2 322 48 50 LEU HD2 H 1.28 0.01 2 323 48 50 LEU N N 119.4 0.1 1 324 49 51 VAL H H 8.83 0.01 1 325 49 51 VAL HA H 5.18 0.01 1 326 49 51 VAL HB H 3.21 0.01 1 327 49 51 VAL HG1 H 2.06 0.01 1 328 49 51 VAL HG2 H 2.06 0.01 1 329 49 51 VAL N N 118.7 0.1 1 330 50 52 LEU H H 7.51 0.01 1 331 50 52 LEU HA H 4.70 0.01 1 332 50 52 LEU HB2 H 1.77 0.01 2 333 50 52 LEU HB3 H 1.00 0.01 2 334 50 52 LEU HG H 0.85 0.01 1 335 50 52 LEU HD1 H -0.78 0.01 1 336 50 52 LEU HD2 H -0.44 0.01 1 337 50 52 LEU N N 118.9 0.1 1 338 51 53 LEU H H 8.86 0.01 1 339 51 53 LEU HA H 3.98 0.01 1 340 51 53 LEU HB2 H 1.43 0.01 2 341 51 53 LEU HB3 H 0.09 0.01 2 342 51 53 LEU HG H 1.63 0.01 1 343 51 53 LEU HD1 H 0.70 0.01 2 344 51 53 LEU HD2 H 0.55 0.01 2 345 51 53 LEU N N 117.0 0.1 1 346 52 54 TYR H H 9.43 0.01 1 347 52 54 TYR HA H 5.51 0.01 1 348 52 54 TYR HB2 H 3.53 0.01 2 349 52 54 TYR HB3 H 3.42 0.01 2 350 52 54 TYR HD1 H 7.64 0.01 1 351 52 54 TYR HD2 H 7.64 0.01 1 352 52 54 TYR HE1 H 7.06 0.01 1 353 52 54 TYR HE2 H 7.06 0.01 1 354 52 54 TYR N N 116.6 0.1 1 355 53 55 GLY H H 9.69 0.01 1 356 53 55 GLY HA2 H 6.23 0.01 2 357 53 55 GLY HA3 H 5.61 0.01 2 358 53 55 GLY N N 112.6 0.1 1 359 54 56 LEU H H 9.64 0.01 1 360 54 56 LEU HA H 5.57 0.01 1 361 54 56 LEU HB2 H 3.60 0.01 2 362 54 56 LEU HB3 H 2.96 0.01 2 363 54 56 LEU HG H 2.80 0.01 9 364 54 56 LEU HD1 H 2.11 0.01 1 365 54 56 LEU HD2 H 1.68 0.01 1 366 54 56 LEU N N 112.3 0.1 1 367 55 57 GLN H H 7.32 0.01 1 368 55 57 GLN HA H 4.89 0.01 1 369 55 57 GLN HB2 H 1.91 0.01 1 370 55 57 GLN HB3 H 1.91 0.01 1 371 55 57 GLN HG2 H 2.32 0.01 2 372 55 57 GLN HG3 H 2.22 0.01 2 373 55 57 GLN HE21 H 7.63 0.01 2 374 55 57 GLN HE22 H 6.94 0.01 2 375 55 57 GLN N N 121.7 0.1 1 376 55 57 GLN NE2 N 111.4 0.1 1 377 56 58 GLY H H 7.69 0.01 1 378 56 58 GLY HA2 H 4.70 0.01 2 379 56 58 GLY HA3 H 3.69 0.01 2 380 56 58 GLY N N 107.0 0.1 1 381 57 59 GLN H H 8.41 0.01 1 382 57 59 GLN HA H 4.94 0.01 1 383 57 59 GLN HB2 H 1.94 0.01 2 384 57 59 GLN HB3 H 1.82 0.01 2 385 57 59 GLN HG2 H 2.10 0.01 1 386 57 59 GLN HG3 H 2.10 0.01 1 387 57 59 GLN HE21 H 7.47 0.01 2 388 57 59 GLN HE22 H 6.90 0.01 2 389 57 59 GLN N N 120.3 0.1 1 390 57 59 GLN NE2 N 112.3 0.1 1 391 58 60 ILE H H 8.67 0.01 1 392 58 60 ILE HA H 4.70 0.01 1 393 58 60 ILE HB H 1.49 0.01 1 394 58 60 ILE HG12 H 0.81 0.01 1 395 58 60 ILE HG13 H 0.81 0.01 1 396 58 60 ILE HG2 H 0.66 0.01 1 397 58 60 ILE HD1 H -0.07 0.01 1 398 58 60 ILE N N 119.9 0.1 1 399 59 61 GLU H H 9.09 0.01 1 400 59 61 GLU HA H 5.27 0.01 1 401 59 61 GLU HB2 H 1.78 0.01 1 402 59 61 GLU HB3 H 1.63 0.01 1 403 59 61 GLU HG2 H 1.87 0.01 1 404 59 61 GLU HG3 H 1.87 0.01 1 405 59 61 GLU N N 122.0 0.1 1 406 60 62 VAL H H 8.93 0.01 1 407 60 62 VAL HA H 3.93 0.01 1 408 60 62 VAL HB H 1.62 0.01 1 409 60 62 VAL HG1 H -0.05 0.01 1 410 60 62 VAL HG2 H 0.14 0.01 1 411 60 62 VAL N N 122.9 0.1 1 412 61 63 LYS H H 10.18 0.01 1 413 61 63 LYS HA H 3.93 0.01 1 414 61 63 LYS HB2 H 2.06 0.01 2 415 61 63 LYS HB3 H 1.67 0.01 2 416 61 63 LYS HG2 H 1.40 0.01 1 417 61 63 LYS HG3 H 1.40 0.01 1 418 61 63 LYS HD2 H 1.75 0.01 1 419 61 63 LYS HD3 H 1.75 0.01 1 420 61 63 LYS HE2 H 2.97 0.01 1 421 61 63 LYS HE3 H 2.97 0.01 1 422 61 63 LYS N N 131.1 0.1 1 423 62 64 GLY H H 8.73 0.01 1 424 62 64 GLY HA2 H 4.07 0.01 2 425 62 64 GLY HA3 H 3.59 0.01 2 426 62 64 GLY N N 103.4 0.1 1 427 63 65 MET H H 7.72 0.01 1 428 63 65 MET HA H 4.62 0.01 1 429 63 65 MET HB2 H 1.96 0.01 2 430 63 65 MET HB3 H 1.72 0.01 2 431 63 65 MET HG2 H 2.36 0.01 2 432 63 65 MET HG3 H 2.28 0.01 2 433 63 65 MET HE H 2.29 0.01 9 434 63 65 MET N N 119.6 0.1 1 435 64 66 LYS H H 8.11 0.01 1 436 64 66 LYS HA H 4.65 0.01 1 437 64 66 LYS HB2 H 1.48 0.01 2 438 64 66 LYS HB3 H 1.39 0.01 2 439 64 66 LYS HG2 H 1.28 0.01 2 440 64 66 LYS HG3 H 1.17 0.01 2 441 64 66 LYS HD2 H 1.48 0.01 1 442 64 66 LYS HD3 H 1.48 0.01 1 443 64 66 LYS HE2 H 2.82 0.01 1 444 64 66 LYS HE3 H 2.82 0.01 1 445 64 66 LYS N N 121.5 0.1 1 446 65 67 TYR H H 8.83 0.01 1 447 65 67 TYR HA H 3.83 0.01 1 448 65 67 TYR HB2 H 2.01 0.01 1 449 65 67 TYR HB3 H 2.01 0.01 1 450 65 67 TYR HD1 H 6.20 0.01 1 451 65 67 TYR HD2 H 6.20 0.01 1 452 65 67 TYR HE1 H 6.38 0.01 1 453 65 67 TYR HE2 H 6.38 0.01 1 454 65 67 TYR N N 119.9 0.1 1 455 66 68 ASN H H 8.36 0.01 1 456 66 68 ASN HA H 4.60 0.01 1 457 66 68 ASN HB2 H 2.63 0.01 2 458 66 68 ASN HB3 H 2.34 0.01 2 459 66 68 ASN HD21 H 7.41 0.01 2 460 66 68 ASN HD22 H 6.57 0.01 2 461 66 68 ASN N N 118.9 0.1 1 462 66 68 ASN ND2 N 109.5 0.1 1 463 67 69 GLY H H 6.78 0.01 1 464 67 69 GLY HA2 H 4.02 0.01 2 465 67 69 GLY HA3 H 2.73 0.01 2 466 67 69 GLY N N 109.1 0.1 1 467 68 70 VAL H H 7.37 0.01 1 468 68 70 VAL HA H 3.93 0.01 1 469 68 70 VAL HB H 1.57 0.01 1 470 68 70 VAL HG1 H 0.59 0.01 1 471 68 70 VAL HG2 H 0.59 0.01 1 472 68 70 VAL N N 117.5 0.1 1 473 69 71 MET H H 8.74 0.01 1 474 69 71 MET HA H 2.39 0.01 9 475 69 71 MET N N 124.8 0.1 1 476 70 72 SER H H 8.42 0.01 9 477 70 72 SER HA H 5.06 0.01 9 478 70 72 SER HB2 H 4.05 0.01 9 479 70 72 SER HB3 H 3.92 0.01 9 480 70 72 SER N N 111.6 0.1 9 481 71 73 SER H H 8.41 0.01 1 482 71 73 SER HA H 5.08 0.01 1 483 71 73 SER HB2 H 4.38 0.01 2 484 71 73 SER HB3 H 4.02 0.01 2 485 71 73 SER N N 111.9 0.1 1 486 72 74 PHE H H 9.64 0.01 1 487 72 74 PHE HA H 4.65 0.01 1 488 72 74 PHE HB2 H 3.02 0.01 2 489 72 74 PHE HB3 H 2.25 0.01 2 490 72 74 PHE HD1 H 6.86 0.01 1 491 72 74 PHE HD2 H 6.86 0.01 1 492 72 74 PHE HE1 H 6.24 0.01 1 493 72 74 PHE HE2 H 6.24 0.01 1 494 72 74 PHE HZ H 6.18 0.01 1 495 72 74 PHE N N 126.4 0.1 1 496 73 75 ALA H H 7.84 0.01 1 497 73 75 ALA HA H 3.88 0.01 1 498 73 75 ALA HB H 1.67 0.01 1 499 73 75 ALA N N 118.4 0.1 1 500 74 76 GLN H H 9.01 0.01 1 501 74 76 GLN HA H 4.22 0.01 1 502 74 76 GLN HB2 H 2.03 0.01 1 503 74 76 GLN HB3 H 2.03 0.01 1 504 74 76 GLN HG2 H 2.51 0.01 2 505 74 76 GLN HG3 H 2.18 0.01 2 506 74 76 GLN HE21 H 7.60 0.01 2 507 74 76 GLN HE22 H 6.52 0.01 2 508 74 76 GLN N N 115.6 0.1 1 509 74 76 GLN NE2 N 110.0 0.1 1 510 75 77 LEU H H 7.74 0.01 1 511 75 77 LEU HA H 4.22 0.01 1 512 75 77 LEU HB2 H 1.86 0.01 2 513 75 77 LEU HB3 H 1.32 0.01 2 514 75 77 LEU HG H 1.73 0.01 1 515 75 77 LEU HD1 H 0.70 0.01 2 516 75 77 LEU HD2 H 0.37 0.01 2 517 75 77 LEU N N 122.4 0.1 1 518 76 78 LYS H H 9.01 0.01 1 519 76 78 LYS HA H 4.22 0.01 1 520 76 78 LYS HB2 H 2.18 0.01 1 521 76 78 LYS HB3 H 2.18 0.01 1 522 76 78 LYS HG2 H 1.34 0.01 1 523 76 78 LYS HG3 H 1.34 0.01 1 524 76 78 LYS HD2 H 1.58 0.01 1 525 76 78 LYS HD3 H 1.58 0.01 1 526 76 78 LYS HE2 H 2.98 0.01 1 527 76 78 LYS HE3 H 2.98 0.01 1 528 76 78 LYS N N 118.7 0.1 1 529 77 79 ASP H H 9.21 0.01 1 530 77 79 ASP HA H 4.17 0.01 1 531 77 79 ASP HB2 H 2.96 0.01 2 532 77 79 ASP HB3 H 2.44 0.01 2 533 77 79 ASP N N 124.8 0.1 1 534 78 80 GLU H H 9.99 0.01 1 535 78 80 GLU HA H 3.88 0.01 1 536 78 80 GLU HB2 H 1.96 0.01 1 537 78 80 GLU HB3 H 1.96 0.01 1 538 78 80 GLU HG2 H 2.30 0.01 1 539 78 80 GLU HG3 H 2.30 0.01 1 540 78 80 GLU N N 115.9 0.1 1 541 79 81 GLU H H 7.06 0.01 1 542 79 81 GLU HA H 3.69 0.01 1 543 79 81 GLU HB2 H 2.54 0.01 2 544 79 81 GLU HB3 H 2.15 0.01 2 545 79 81 GLU HG2 H 2.04 0.01 2 546 79 81 GLU HG3 H 1.64 0.01 2 547 79 81 GLU N N 120.1 0.1 1 548 80 82 ILE H H 7.98 0.01 1 549 80 82 ILE HA H 3.06 0.01 1 550 80 82 ILE HB H 1.75 0.01 1 551 80 82 ILE HG12 H 1.51 0.01 1 552 80 82 ILE HG13 H 1.51 0.01 1 553 80 82 ILE HG2 H 0.42 0.01 1 554 80 82 ILE HD1 H 0.52 0.01 1 555 80 82 ILE N N 120.3 0.1 1 556 81 83 ALA H H 8.03 0.01 1 557 81 83 ALA HA H 3.40 0.01 1 558 81 83 ALA HB H 1.00 0.01 1 559 81 83 ALA N N 119.1 0.1 1 560 82 84 ALA H H 7.35 0.01 1 561 82 84 ALA HA H 4.17 0.01 1 562 82 84 ALA HB H 1.24 0.01 1 563 82 84 ALA N N 116.1 0.1 1 564 83 85 VAL H H 8.10 0.01 1 565 83 85 VAL HA H 3.74 0.01 1 566 83 85 VAL HB H 1.47 0.01 1 567 83 85 VAL HG1 H 0.14 0.01 1 568 83 85 VAL HG2 H 0.44 0.01 1 569 83 85 VAL N N 120.1 0.1 1 570 84 86 LEU H H 7.46 0.01 1 571 84 86 LEU HA H 3.37 0.01 1 572 84 86 LEU HB2 H 0.90 0.01 1 573 84 86 LEU HB3 H 0.90 0.01 1 574 84 86 LEU HG H 0.86 0.01 1 575 84 86 LEU HD1 H -0.22 0.01 2 576 84 86 LEU HD2 H -0.26 0.01 2 577 84 86 LEU N N 124.3 0.1 1 578 85 87 ASN H H 8.08 0.01 1 579 85 87 ASN HA H 4.70 0.01 1 580 85 87 ASN HB2 H 2.81 0.01 2 581 85 87 ASN HB3 H 2.77 0.01 2 582 85 87 ASN HD21 H 7.34 0.01 2 583 85 87 ASN HD22 H 7.29 0.01 2 584 85 87 ASN N N 117.3 0.1 1 585 85 87 ASN ND2 N 113.1 0.1 1 586 86 88 HIS H H 8.06 0.01 1 587 86 88 HIS HA H 3.78 0.01 1 588 86 88 HIS HB2 H 2.87 0.01 2 589 86 88 HIS HB3 H 2.44 0.01 2 590 86 88 HIS HD2 H 5.41 0.01 1 591 86 88 HIS HE1 H 7.37 0.01 1 592 86 88 HIS N N 121.5 0.1 1 593 87 89 ILE H H 7.90 0.01 1 594 87 89 ILE HA H 3.45 0.01 1 595 87 89 ILE HB H 1.58 0.01 1 596 87 89 ILE HG12 H 1.26 0.01 2 597 87 89 ILE HG13 H 0.99 0.01 2 598 87 89 ILE HG2 H 0.28 0.01 1 599 87 89 ILE HD1 H -0.32 0.01 1 600 87 89 ILE N N 110.9 0.1 1 601 88 90 ALA H H 7.63 0.01 1 602 88 90 ALA HA H 3.88 0.01 1 603 88 90 ALA HB H 1.14 0.01 1 604 88 90 ALA N N 119.4 0.1 1 605 89 91 THR H H 7.14 0.01 1 606 89 91 THR HA H 4.41 0.01 1 607 89 91 THR HB H 3.93 0.01 1 608 89 91 THR HG2 H 1.00 0.01 1 609 89 91 THR N N 103.2 0.1 1 610 90 92 ALA H H 8.62 0.01 1 611 90 92 ALA HA H 3.35 0.01 1 612 90 92 ALA HB H -0.81 0.01 1 613 90 92 ALA N N 127.6 0.1 1 614 91 93 TRP H H 8.33 0.01 1 615 91 93 TRP HA H 4.94 0.01 1 616 91 93 TRP HB2 H 3.54 0.01 2 617 91 93 TRP HB3 H 3.11 0.01 2 618 91 93 TRP HD1 H 7.15 0.01 1 619 91 93 TRP HE1 H 9.84 0.01 1 620 91 93 TRP HE3 H 7.46 0.01 1 621 91 93 TRP HZ2 H 7.17 0.01 1 622 91 93 TRP HZ3 H 6.51 0.01 1 623 91 93 TRP HH2 H 6.45 0.01 1 624 91 93 TRP N N 114.0 0.1 1 625 91 93 TRP NE1 N 128.8 0.1 1 626 92 94 GLY H H 7.33 0.01 1 627 92 94 GLY HA2 H 4.22 0.01 2 628 92 94 GLY HA3 H 3.88 0.01 2 629 92 94 GLY N N 106.3 0.1 1 630 93 95 ASP H H 8.35 0.01 1 631 93 95 ASP HA H 4.07 0.01 1 632 93 95 ASP HB2 H 2.92 0.01 2 633 93 95 ASP HB3 H 1.96 0.01 2 634 93 95 ASP N N 122.7 0.1 1 635 94 96 ALA H H 8.35 0.01 1 636 94 96 ALA HA H 3.35 0.01 1 637 94 96 ALA HB H 0.57 0.01 1 638 94 96 ALA N N 117.7 0.1 1 639 95 97 LYS H H 7.14 0.01 1 640 95 97 LYS HA H 4.02 0.01 1 641 95 97 LYS HB2 H 1.87 0.01 2 642 95 97 LYS HB3 H 1.74 0.01 2 643 95 97 LYS HG2 H 1.46 0.01 2 644 95 97 LYS HG3 H 1.42 0.01 2 645 95 97 LYS HD2 H 1.66 0.01 1 646 95 97 LYS HD3 H 1.66 0.01 1 647 95 97 LYS HE2 H 3.02 0.01 1 648 95 97 LYS HE3 H 3.02 0.01 1 649 95 97 LYS N N 114.2 0.1 1 650 96 98 LYS H H 7.67 0.01 1 651 96 98 LYS HA H 4.31 0.01 1 652 96 98 LYS HB2 H 2.06 0.01 2 653 96 98 LYS HB3 H 1.83 0.01 2 654 96 98 LYS HG2 H 1.44 0.01 2 655 96 98 LYS HG3 H 1.40 0.01 9 656 96 98 LYS HD2 H 1.65 0.01 2 657 96 98 LYS HD3 H 1.59 0.01 2 658 96 98 LYS HE2 H 2.97 0.01 1 659 96 98 LYS HE3 H 2.97 0.01 1 660 96 98 LYS N N 115.6 0.1 1 661 97 99 VAL H H 7.32 0.01 1 662 97 99 VAL HA H 4.22 0.01 1 663 97 99 VAL HB H 2.15 0.01 1 664 97 99 VAL HG1 H 0.87 0.01 1 665 97 99 VAL HG2 H 0.87 0.01 1 666 97 99 VAL N N 119.9 0.1 1 667 98 100 LYS H H 8.66 0.01 1 668 98 100 LYS HA H 4.17 0.01 1 669 98 100 LYS HB2 H 1.78 0.01 1 670 98 100 LYS HB3 H 1.78 0.01 1 671 98 100 LYS HG2 H 1.49 0.01 2 672 98 100 LYS HG3 H 1.39 0.01 2 673 98 100 LYS HD2 H 1.69 0.01 1 674 98 100 LYS HD3 H 1.69 0.01 1 675 98 100 LYS HE2 H 3.02 0.01 1 676 98 100 LYS HE3 H 3.02 0.01 1 677 98 100 LYS N N 127.6 0.1 1 678 99 101 GLY H H 8.98 0.01 1 679 99 101 GLY HA2 H 4.60 0.01 2 680 99 101 GLY HA3 H 3.79 0.01 2 681 99 101 GLY N N 113.1 0.1 1 682 100 102 PHE H H 7.81 0.01 1 683 100 102 PHE HA H 4.02 0.01 1 684 100 102 PHE HB2 H 3.11 0.01 2 685 100 102 PHE HB3 H 2.73 0.01 2 686 100 102 PHE HD1 H 6.94 0.01 1 687 100 102 PHE HD2 H 6.94 0.01 1 688 100 102 PHE HE1 H 6.89 0.01 1 689 100 102 PHE HE2 H 6.89 0.01 1 690 100 102 PHE HZ H 7.11 0.01 1 691 100 102 PHE N N 119.9 0.1 1 692 101 103 LYS H H 6.62 0.01 1 693 101 103 LYS HA H 4.41 0.01 1 694 101 103 LYS HB2 H 1.23 0.01 1 695 101 103 LYS HB3 H 1.23 0.01 1 696 101 103 LYS HG2 H 1.16 0.01 1 697 101 103 LYS HG3 H 1.16 0.01 1 698 101 103 LYS HD2 H 1.48 0.01 1 699 101 103 LYS HD3 H 1.48 0.01 1 700 101 103 LYS HE2 H 2.82 0.01 1 701 101 103 LYS HE3 H 2.82 0.01 1 702 101 103 LYS N N 128.5 0.1 1 703 102 104 PRO HA H 3.95 0.01 1 704 102 104 PRO HB2 H 2.18 0.01 2 705 102 104 PRO HB3 H 1.61 0.01 2 706 102 104 PRO HG2 H 1.90 0.01 2 707 102 104 PRO HG3 H 1.80 0.01 2 708 102 104 PRO HD2 H 3.54 0.01 2 709 102 104 PRO HD3 H 3.34 0.01 2 710 103 105 PHE H H 10.09 0.01 1 711 103 105 PHE HA H 4.36 0.01 1 712 103 105 PHE HB2 H 2.87 0.01 2 713 103 105 PHE HB3 H 2.44 0.01 2 714 103 105 PHE HD1 H 7.14 0.01 9 715 103 105 PHE HD2 H 7.14 0.01 9 716 103 105 PHE HE1 H 7.17 0.01 9 717 103 105 PHE HE2 H 7.17 0.01 9 718 103 105 PHE HZ H 7.11 0.01 9 719 103 105 PHE N N 122.4 0.1 1 720 104 106 THR H H 8.15 0.01 1 721 104 106 THR HA H 4.64 0.01 1 722 104 106 THR HB H 4.60 0.01 1 723 104 106 THR HG2 H 1.15 0.01 1 724 104 106 THR N N 110.7 0.1 1 725 105 107 ALA H H 8.87 0.01 1 726 105 107 ALA HA H 3.69 0.01 1 727 105 107 ALA HB H 1.38 0.01 1 728 105 107 ALA N N 123.1 0.1 1 729 106 108 GLU H H 8.55 0.01 1 730 106 108 GLU HA H 3.97 0.01 1 731 106 108 GLU HB2 H 2.07 0.01 2 732 106 108 GLU HB3 H 1.96 0.01 2 733 106 108 GLU HG2 H 2.39 0.01 2 734 106 108 GLU HG3 H 2.28 0.01 2 735 106 108 GLU N N 116.1 0.1 1 736 107 109 GLU H H 7.55 0.01 1 737 107 109 GLU HA H 4.00 0.01 1 738 107 109 GLU HB2 H 2.37 0.01 2 739 107 109 GLU HB3 H 2.10 0.01 2 740 107 109 GLU HG2 H 2.29 0.01 1 741 107 109 GLU HG3 H 2.29 0.01 1 742 107 109 GLU N N 119.1 0.1 1 743 108 110 VAL H H 7.15 0.01 1 744 108 110 VAL HA H 3.69 0.01 1 745 108 110 VAL HB H 2.25 0.01 1 746 108 110 VAL HG1 H 0.96 0.01 2 747 108 110 VAL HG2 H 0.92 0.01 2 748 108 110 VAL N N 118.2 0.1 1 749 109 111 LYS H H 8.22 0.01 1 750 109 111 LYS HA H 3.76 0.01 1 751 109 111 LYS HB2 H 2.09 0.01 2 752 109 111 LYS HB3 H 1.82 0.01 2 753 109 111 LYS HG2 H 1.48 0.01 2 754 109 111 LYS HG3 H 1.35 0.01 2 755 109 111 LYS HD2 H 1.71 0.01 9 756 109 111 LYS HD3 H 1.71 0.01 9 757 109 111 LYS HE2 H 3.00 0.01 1 758 109 111 LYS HE3 H 3.00 0.01 1 759 109 111 LYS N N 119.4 0.1 1 760 110 112 LYS H H 7.58 0.01 1 761 110 112 LYS HA H 4.10 0.01 1 762 110 112 LYS HB2 H 1.96 0.01 1 763 110 112 LYS HB3 H 1.96 0.01 1 764 110 112 LYS HG2 H 1.54 0.01 1 765 110 112 LYS HG3 H 1.54 0.01 1 766 110 112 LYS HD2 H 1.74 0.01 2 767 110 112 LYS HD3 H 1.67 0.01 2 768 110 112 LYS HE2 H 3.02 0.01 1 769 110 112 LYS HE3 H 3.02 0.01 1 770 110 112 LYS N N 115.6 0.1 1 771 111 113 LEU H H 7.44 0.01 1 772 111 113 LEU HA H 4.65 0.01 1 773 111 113 LEU HB2 H 1.96 0.01 2 774 111 113 LEU HB3 H 1.84 0.01 2 775 111 113 LEU HG H 1.90 0.01 1 776 111 113 LEU HD1 H 1.17 0.01 2 777 111 113 LEU HD2 H 1.08 0.01 2 778 111 113 LEU N N 116.8 0.1 1 779 112 114 ARG H H 7.96 0.01 1 780 112 114 ARG HA H 4.36 0.01 1 781 112 114 ARG HB2 H 2.19 0.01 2 782 112 114 ARG HB3 H 1.98 0.01 2 783 112 114 ARG HG2 H 1.98 0.01 2 784 112 114 ARG HG3 H 1.75 0.01 2 785 112 114 ARG HD2 H 3.31 0.01 2 786 112 114 ARG HD3 H 3.18 0.01 2 787 112 114 ARG HE H 9.14 0.01 1 788 112 114 ARG N N 122.0 0.1 1 789 112 114 ARG NE N 86.1 0.1 1 790 113 115 ALA H H 7.38 0.01 1 791 113 115 ALA HA H 4.36 0.01 1 792 113 115 ALA HB H 1.58 0.01 1 793 113 115 ALA N N 117.5 0.1 1 794 114 116 LYS H H 7.30 0.01 1 795 114 116 LYS HA H 4.29 0.01 1 796 114 116 LYS HB2 H 1.83 0.01 1 797 114 116 LYS HB3 H 1.83 0.01 1 798 114 116 LYS HG2 H 1.62 0.01 2 799 114 116 LYS HG3 H 1.53 0.01 2 800 114 116 LYS HD2 H 1.79 0.01 1 801 114 116 LYS HD3 H 1.79 0.01 1 802 114 116 LYS HE2 H 3.08 0.01 1 803 114 116 LYS HE3 H 3.08 0.01 1 804 114 116 LYS N N 116.8 0.1 1 805 115 117 LYS H H 8.15 0.01 1 806 115 117 LYS HA H 3.93 0.01 1 807 115 117 LYS HB2 H 1.86 0.01 1 808 115 117 LYS HB3 H 1.86 0.01 1 809 115 117 LYS HG2 H 1.53 0.01 1 810 115 117 LYS HG3 H 1.53 0.01 1 811 115 117 LYS HD2 H 1.81 0.01 1 812 115 117 LYS HD3 H 1.81 0.01 1 813 115 117 LYS HE2 H 3.16 0.01 1 814 115 117 LYS HE3 H 3.16 0.01 1 815 115 117 LYS N N 116.8 0.1 1 816 116 118 LEU H H 4.69 0.01 1 817 116 118 LEU HA H 4.81 0.01 1 818 116 118 LEU HB2 H 1.76 0.01 2 819 116 118 LEU HB3 H 1.18 0.01 2 820 116 118 LEU HG H 1.37 0.01 1 821 116 118 LEU HD1 H 1.02 0.01 2 822 116 118 LEU HD2 H 0.85 0.01 2 823 116 118 LEU N N 118.0 0.1 1 824 117 119 THR H H 8.79 0.01 1 825 117 119 THR HA H 5.08 0.01 1 826 117 119 THR HB H 5.08 0.01 1 827 117 119 THR HG2 H 1.50 0.01 1 828 117 119 THR N N 111.9 0.1 1 829 118 120 PRO HA H 4.84 0.01 1 830 118 120 PRO HB2 H 2.13 0.01 9 831 118 120 PRO HB3 H 2.13 0.01 9 832 118 120 PRO HG2 H 2.85 0.01 9 833 118 120 PRO HG3 H 2.78 0.01 9 834 118 120 PRO HD2 H 4.40 0.01 2 835 118 120 PRO HD3 H 4.23 0.01 2 836 119 121 GLN H H 8.19 0.01 1 837 119 121 GLN HA H 4.44 0.01 1 838 119 121 GLN HB2 H 2.30 0.01 2 839 119 121 GLN HB3 H 2.16 0.01 2 840 119 121 GLN HG2 H 2.70 0.01 2 841 119 121 GLN HG3 H 2.55 0.01 2 842 119 121 GLN HE21 H 7.58 0.01 2 843 119 121 GLN HE22 H 6.88 0.01 2 844 119 121 GLN N N 115.4 0.1 1 845 119 121 GLN NE2 N 111.4 0.1 1 846 120 122 GLN H H 8.20 0.01 1 847 120 122 GLN HA H 4.43 0.01 1 848 120 122 GLN HB2 H 2.77 0.01 2 849 120 122 GLN HB3 H 2.30 0.01 2 850 120 122 GLN HG2 H 2.65 0.01 1 851 120 122 GLN HG3 H 2.65 0.01 1 852 120 122 GLN HE21 H 7.66 0.01 2 853 120 122 GLN HE22 H 6.88 0.01 2 854 120 122 GLN N N 121.0 0.1 1 855 120 122 GLN NE2 N 111.2 0.1 1 856 121 123 VAL H H 8.55 0.01 1 857 121 123 VAL HA H 3.95 0.01 1 858 121 123 VAL HB H 3.31 0.01 1 859 121 123 VAL HG1 H 1.93 0.01 2 860 121 123 VAL HG2 H 1.78 0.01 2 861 121 123 VAL N N 123.8 0.1 1 862 122 124 LEU H H 7.99 0.01 1 863 122 124 LEU HA H 4.41 0.01 1 864 122 124 LEU HB2 H 2.52 0.01 2 865 122 124 LEU HB3 H 2.14 0.01 2 866 122 124 LEU HG H 1.73 0.01 1 867 122 124 LEU HD1 H 1.23 0.01 2 868 122 124 LEU HD2 H 1.01 0.01 2 869 122 124 LEU N N 122.4 0.1 1 870 123 125 THR H H 8.02 0.01 1 871 123 125 THR HA H 3.98 0.01 1 872 123 125 THR HB H 4.65 0.01 1 873 123 125 THR HG2 H 1.38 0.01 1 874 123 125 THR N N 115.9 0.1 1 875 124 126 GLU H H 8.08 0.01 1 876 124 126 GLU HA H 4.22 0.01 1 877 124 126 GLU HB2 H 2.77 0.01 1 878 124 126 GLU HB3 H 2.77 0.01 1 879 124 126 GLU HG2 H 2.84 0.01 2 880 124 126 GLU HG3 H 2.53 0.01 2 881 124 126 GLU N N 120.8 0.1 1 882 125 127 ARG H H 8.62 0.01 1 883 125 127 ARG HA H 3.21 0.01 1 884 125 127 ARG HB2 H 2.49 0.01 2 885 125 127 ARG HB3 H 2.20 0.01 2 886 125 127 ARG HG2 H 1.71 0.01 2 887 125 127 ARG HG3 H 1.00 0.01 2 888 125 127 ARG HD2 H 3.54 0.01 2 889 125 127 ARG HD3 H 3.23 0.01 2 890 125 127 ARG HE H 9.94 0.01 1 891 125 127 ARG HH21 H 9.56 0.01 9 892 125 127 ARG HH22 H 9.56 0.01 9 893 125 127 ARG N N 124.3 0.1 1 894 125 127 ARG NE N 88.7 0.1 1 895 126 128 LYS H H 8.32 0.01 1 896 126 128 LYS HA H 4.26 0.01 1 897 126 128 LYS HB2 H 2.10 0.01 1 898 126 128 LYS HB3 H 2.10 0.01 1 899 126 128 LYS HG2 H 1.60 0.01 1 900 126 128 LYS HG3 H 1.60 0.01 1 901 126 128 LYS HD2 H 1.82 0.01 1 902 126 128 LYS HD3 H 1.82 0.01 1 903 126 128 LYS HE2 H 3.05 0.01 1 904 126 128 LYS HE3 H 3.05 0.01 1 905 126 128 LYS N N 118.0 0.1 1 906 127 129 LYS H H 7.96 0.01 1 907 127 129 LYS HA H 4.12 0.01 1 908 127 129 LYS HB2 H 2.10 0.01 2 909 127 129 LYS HB3 H 1.80 0.01 2 910 127 129 LYS HG2 H 1.56 0.01 1 911 127 129 LYS HG3 H 1.56 0.01 1 912 127 129 LYS HD2 H 1.78 0.01 1 913 127 129 LYS HD3 H 1.78 0.01 1 914 127 129 LYS HE2 H 3.04 0.01 1 915 127 129 LYS HE3 H 3.04 0.01 1 916 127 129 LYS N N 120.6 0.1 1 917 128 130 LEU H H 7.60 0.01 1 918 128 130 LEU HA H 4.31 0.01 1 919 128 130 LEU HB2 H 2.06 0.01 2 920 128 130 LEU HB3 H 1.46 0.01 2 921 128 130 LEU HG H 2.03 0.01 1 922 128 130 LEU HD1 H 0.81 0.01 2 923 128 130 LEU HD2 H 0.70 0.01 2 924 128 130 LEU N N 116.3 0.1 1 925 129 131 GLY H H 7.86 0.01 1 926 129 131 GLY HA2 H 4.22 0.01 2 927 129 131 GLY HA3 H 3.78 0.01 2 928 129 131 GLY N N 103.7 0.1 1 929 130 132 LEU H H 7.11 0.01 1 930 130 132 LEU HA H 4.46 0.01 1 931 130 132 LEU HB2 H 1.67 0.01 1 932 130 132 LEU HB3 H 1.67 0.01 1 933 130 132 LEU HG H 1.55 0.01 1 934 130 132 LEU HD1 H 0.86 0.01 1 935 130 132 LEU HD2 H 0.86 0.01 1 936 130 132 LEU N N 119.6 0.1 1 937 131 133 LYS H H 8.51 0.01 1 938 131 133 LYS HA H 4.17 0.01 1 939 131 133 LYS HB2 H 1.77 0.01 2 940 131 133 LYS HB3 H 1.65 0.01 2 941 131 133 LYS HG2 H 1.43 0.01 2 942 131 133 LYS HG3 H 1.39 0.01 2 943 131 133 LYS HD2 H 1.64 0.01 1 944 131 133 LYS HD3 H 1.64 0.01 1 945 131 133 LYS HE2 H 2.97 0.01 1 946 131 133 LYS HE3 H 2.97 0.01 1 947 131 133 LYS N N 130.2 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 HMA H 32.79 0.01 1 2 . 1 HEM HMB H 13.00 0.01 1 3 . 1 HEM HBB H -1.42 0.01 1 4 . 1 HEM HMC H 34.10 0.01 1 5 . 1 HEM HBC H 3.31 0.01 9 6 . 1 HEM HMD H 17.52 0.01 1 stop_ save_