data_25907 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of reduced human cytochrome c ; _BMRB_accession_number 25907 _BMRB_flat_file_name bmr25907.str _Entry_type original _Submission_date 2015-11-24 _Accession_date 2015-12-01 _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 Imai Mizue . . 2 Saio Tomohide . . 3 Kumeta Hiroyuki . . 4 Uchida Takeshi . . 5 Inagaki Fuyuhiko . . 6 Ishimori Koichiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 466 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25908 'oxidized human cytochrome c' stop_ _Original_release_date 2016-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Investigation of the redox-dependent modulation of structure and dynamics in human cytochrome c ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26718409 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Imai Mizue . . 2 Saio Tomohide . . 3 Kumeta Hiroyuki . . 4 Uchida Takeshi . . 5 Inagaki Fuyuhiko . . 6 Ishimori Koichiro . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 469 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 978 _Page_last 984 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'reduced human cytochrome c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cytochrome c' $Cyt_c 'HEME C' $entity_HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cyt_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cyt_c _Molecular_mass 11640.677 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 GLU 5 5 LYS 6 6 GLY 7 7 LYS 8 8 LYS 9 9 ILE 10 10 PHE 11 11 ILE 12 12 MET 13 13 LYS 14 14 CYS 15 15 SER 16 16 GLN 17 17 CYS 18 18 HIS 19 19 THR 20 20 VAL 21 21 GLU 22 22 LYS 23 23 GLY 24 24 GLY 25 25 LYS 26 26 HIS 27 27 LYS 28 28 THR 29 29 GLY 30 30 PRO 31 31 ASN 32 32 LEU 33 33 HIS 34 34 GLY 35 35 LEU 36 36 PHE 37 37 GLY 38 38 ARG 39 39 LYS 40 40 THR 41 41 GLY 42 42 GLN 43 43 ALA 44 44 PRO 45 45 GLY 46 46 TYR 47 47 SER 48 48 TYR 49 49 THR 50 50 ALA 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 ILE 59 59 TRP 60 60 GLY 61 61 GLU 62 62 ASP 63 63 THR 64 64 LEU 65 65 MET 66 66 GLU 67 67 TYR 68 68 LEU 69 69 GLU 70 70 ASN 71 71 PRO 72 72 LYS 73 73 LYS 74 74 TYR 75 75 ILE 76 76 PRO 77 77 GLY 78 78 THR 79 79 LYS 80 80 MET 81 81 ILE 82 82 PHE 83 83 VAL 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 GLU 90 90 GLU 91 91 ARG 92 92 ALA 93 93 ASP 94 94 LEU 95 95 ILE 96 96 ALA 97 97 TYR 98 98 LEU 99 99 LYS 100 100 LYS 101 101 ALA 102 102 THR 103 103 ASN 104 104 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cyt_c Human 9606 Eukaryota Metazoa Homo sapiens 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 $Cyt_c 'recombinant technology' . Escherichia coli . pET21 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cyt_c . mM 0.5 1 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyt_c 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Yang Shen, Frank Delaglio,Gabriel Cornilescu,Ad Bax' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_migi800 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 800 _Details . save_ save_pegasus600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ save_libra600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCAHA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCAHA' _Sample_label $sample_1 save_ save_3D_HCCH_TOCSY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH_TOCSY_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY aromatic' _Sample_label $sample_1 save_ save_HbCbCgCdHd_19 _Saveframe_category NMR_applied_experiment _Experiment_name HbCbCgCdHd _Sample_label $sample_1 save_ save_HbCbCgCdCeHe_20 _Saveframe_category NMR_applied_experiment _Experiment_name HbCbCgCdCeHe _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Cytochrome 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 1 GLY HA2 H 3.442 0.01 . 2 1 1 GLY HA3 H 3.851 0.01 . 3 1 1 GLY C C 169.050 0.1 . 4 1 1 GLY CA C 43.217 0.1 . 5 2 2 ASP H H 9.610 0.01 . 6 2 2 ASP HA H 4.870 0.01 . 7 2 2 ASP HB2 H 2.482 0.01 . 8 2 2 ASP HB3 H 2.851 0.01 . 9 2 2 ASP C C 175.978 0.1 . 10 2 2 ASP CA C 53.136 0.1 . 11 2 2 ASP CB C 42.711 0.1 . 12 2 2 ASP N N 124.809 0.1 . 13 3 3 VAL H H 8.637 0.01 . 14 3 3 VAL HA H 3.671 0.01 . 15 3 3 VAL HB H 2.205 0.01 . 16 3 3 VAL HG1 H 1.088 0.01 . 17 3 3 VAL HG2 H 1.065 0.01 . 18 3 3 VAL C C 177.528 0.1 . 19 3 3 VAL CA C 66.264 0.1 . 20 3 3 VAL CB C 32.304 0.1 . 21 3 3 VAL CG1 C 22.112 0.1 . 22 3 3 VAL CG2 C 21.883 0.1 . 23 3 3 VAL N N 123.691 0.1 . 24 4 4 GLU H H 8.173 0.01 . 25 4 4 GLU HA H 4.119 0.01 . 26 4 4 GLU HB2 H 2.114 0.01 . 27 4 4 GLU HB3 H 2.159 0.01 . 28 4 4 GLU HG2 H 2.360 0.01 . 29 4 4 GLU HG3 H 2.360 0.01 . 30 4 4 GLU C C 180.254 0.1 . 31 4 4 GLU CA C 59.278 0.1 . 32 4 4 GLU CB C 28.855 0.1 . 33 4 4 GLU CG C 36.312 0.1 . 34 4 4 GLU N N 120.613 0.1 . 35 5 5 LYS H H 8.164 0.01 . 36 5 5 LYS HA H 4.013 0.01 . 37 5 5 LYS HB2 H 1.827 0.01 . 38 5 5 LYS HB3 H 1.827 0.01 . 39 5 5 LYS HG2 H 1.418 0.01 . 40 5 5 LYS HG3 H 1.561 0.01 . 41 5 5 LYS HD2 H 1.692 0.01 . 42 5 5 LYS HD3 H 1.692 0.01 . 43 5 5 LYS HE2 H 3.001 0.01 . 44 5 5 LYS HE3 H 3.001 0.01 . 45 5 5 LYS C C 180.647 0.1 . 46 5 5 LYS CA C 59.884 0.1 . 47 5 5 LYS CB C 32.805 0.1 . 48 5 5 LYS CG C 26.288 0.1 . 49 5 5 LYS CD C 29.362 0.1 . 50 5 5 LYS CE C 42.182 0.1 . 51 5 5 LYS N N 121.272 0.1 . 52 6 6 GLY H H 8.812 0.01 . 53 6 6 GLY HA2 H 3.583 0.01 . 54 6 6 GLY HA3 H 4.201 0.01 . 55 6 6 GLY C C 174.333 0.1 . 56 6 6 GLY CA C 46.938 0.1 . 57 6 6 GLY N N 107.286 0.1 . 58 7 7 LYS H H 8.097 0.01 . 59 7 7 LYS HA H 2.281 0.01 . 60 7 7 LYS HB2 H 1.425 0.01 . 61 7 7 LYS HB3 H 1.774 0.01 . 62 7 7 LYS HG2 H 0.834 0.01 . 63 7 7 LYS HG3 H 1.094 0.01 . 64 7 7 LYS HD2 H 1.634 0.01 . 65 7 7 LYS HD3 H 1.634 0.01 . 66 7 7 LYS HE2 H 2.900 0.01 . 67 7 7 LYS HE3 H 2.900 0.01 . 68 7 7 LYS C C 177.706 0.1 . 69 7 7 LYS CA C 59.382 0.1 . 70 7 7 LYS CB C 32.430 0.1 . 71 7 7 LYS CG C 24.392 0.1 . 72 7 7 LYS CD C 29.622 0.1 . 73 7 7 LYS CE C 42.123 0.1 . 74 7 7 LYS N N 124.180 0.1 . 75 8 8 LYS H H 7.032 0.01 . 76 8 8 LYS HA H 3.922 0.01 . 77 8 8 LYS HB2 H 1.969 0.01 . 78 8 8 LYS HB3 H 1.969 0.01 . 79 8 8 LYS HG2 H 1.451 0.01 . 80 8 8 LYS HG3 H 1.631 0.01 . 81 8 8 LYS HD2 H 1.717 0.01 . 82 8 8 LYS HD3 H 1.717 0.01 . 83 8 8 LYS HE2 H 3.001 0.01 . 84 8 8 LYS HE3 H 3.001 0.01 . 85 8 8 LYS C C 179.430 0.1 . 86 8 8 LYS CA C 59.831 0.1 . 87 8 8 LYS CB C 32.139 0.1 . 88 8 8 LYS CG C 25.532 0.1 . 89 8 8 LYS CD C 29.372 0.1 . 90 8 8 LYS CE C 42.124 0.1 . 91 8 8 LYS N N 117.085 0.1 . 92 9 9 ILE H H 7.806 0.01 . 93 9 9 ILE HA H 3.824 0.01 . 94 9 9 ILE HB H 2.110 0.01 . 95 9 9 ILE HG12 H 1.272 0.01 . 96 9 9 ILE HG13 H 1.914 0.01 . 97 9 9 ILE HG2 H 1.168 0.01 . 98 9 9 ILE HD1 H 1.107 0.01 . 99 9 9 ILE C C 177.306 0.1 . 100 9 9 ILE CA C 65.346 0.1 . 101 9 9 ILE CB C 37.898 0.1 . 102 9 9 ILE CG1 C 28.415 0.1 . 103 9 9 ILE CG2 C 18.941 0.1 . 104 9 9 ILE CD1 C 14.546 0.1 . 105 9 9 ILE N N 119.415 0.1 . 106 10 10 PHE H H 8.749 0.01 . 107 10 10 PHE HA H 4.061 0.01 . 108 10 10 PHE HB2 H 3.018 0.01 . 109 10 10 PHE HB3 H 3.137 0.01 . 110 10 10 PHE HD1 H 6.976 0.01 . 111 10 10 PHE HD2 H 6.976 0.01 . 112 10 10 PHE HE1 H 7.069 0.01 . 113 10 10 PHE HE2 H 6.132 0.01 . 114 10 10 PHE HZ H 6.236 0.01 . 115 10 10 PHE C C 179.053 0.1 . 116 10 10 PHE CA C 62.542 0.1 . 117 10 10 PHE CB C 39.701 0.1 . 118 10 10 PHE CD1 C 132.969 0.1 . 119 10 10 PHE CE1 C 131.133 0.1 . 120 10 10 PHE CE2 C 130.467 0.1 . 121 10 10 PHE CZ C 129.965 0.1 . 122 10 10 PHE N N 121.140 0.1 . 123 11 11 ILE H H 8.933 0.01 . 124 11 11 ILE HA H 3.420 0.01 . 125 11 11 ILE HB H 1.979 0.01 . 126 11 11 ILE HG12 H 1.311 0.01 . 127 11 11 ILE HG13 H 1.870 0.01 . 128 11 11 ILE HG2 H 0.904 0.01 . 129 11 11 ILE HD1 H 0.854 0.01 . 130 11 11 ILE C C 179.117 0.1 . 131 11 11 ILE CA C 65.804 0.1 . 132 11 11 ILE CB C 37.911 0.1 . 133 11 11 ILE CG1 C 29.031 0.1 . 134 11 11 ILE CG2 C 16.743 0.1 . 135 11 11 ILE CD1 C 13.058 0.1 . 136 11 11 ILE N N 121.310 0.1 . 137 12 12 MET H H 8.169 0.01 . 138 12 12 MET HA H 4.325 0.01 . 139 12 12 MET HB2 H 2.243 0.01 . 140 12 12 MET HB3 H 2.360 0.01 . 141 12 12 MET HG2 H 2.682 0.01 . 142 12 12 MET HG3 H 2.844 0.01 . 143 12 12 MET HE H 2.169 0.01 . 144 12 12 MET C C 178.242 0.1 . 145 12 12 MET CA C 58.818 0.1 . 146 12 12 MET CB C 34.005 0.1 . 147 12 12 MET CG C 31.890 0.1 . 148 12 12 MET CE C 16.709 0.1 . 149 12 12 MET N N 117.596 0.1 . 150 13 13 LYS H H 9.109 0.01 . 151 13 13 LYS HA H 5.053 0.01 . 152 13 13 LYS HB2 H 2.330 0.01 . 153 13 13 LYS HB3 H 2.500 0.01 . 154 13 13 LYS HG2 H 1.785 0.01 . 155 13 13 LYS HG3 H 1.785 0.01 . 156 13 13 LYS HD2 H 1.885 0.01 . 157 13 13 LYS HD3 H 2.022 0.01 . 158 13 13 LYS HE2 H 3.169 0.01 . 159 13 13 LYS HE3 H 3.204 0.01 . 160 13 13 LYS C C 177.561 0.1 . 161 13 13 LYS CA C 57.633 0.1 . 162 13 13 LYS CB C 35.519 0.1 . 163 13 13 LYS CG C 26.840 0.1 . 164 13 13 LYS CD C 29.811 0.1 . 165 13 13 LYS CE C 42.674 0.1 . 166 13 13 LYS N N 113.712 0.1 . 167 14 14 CYS H H 8.243 0.01 . 168 14 14 CYS HA H 5.425 0.01 . 169 14 14 CYS HB2 H 1.888 0.01 . 170 14 14 CYS HB3 H 1.217 0.01 . 171 14 14 CYS C C 178.032 0.1 . 172 14 14 CYS CA C 54.509 0.1 . 173 14 14 CYS CB C 37.196 0.1 . 174 14 14 CYS N N 115.405 0.1 . 175 15 15 SER H H 7.431 0.01 . 176 15 15 SER HA H 3.882 0.01 . 177 15 15 SER HB2 H 3.712 0.01 . 178 15 15 SER HB3 H 3.971 0.01 . 179 15 15 SER C C 174.540 0.1 . 180 15 15 SER CA C 61.010 0.1 . 181 15 15 SER CB C 62.732 0.1 . 182 15 15 SER N N 114.686 0.1 . 183 16 16 GLN H H 9.010 0.01 . 184 16 16 GLN HA H 4.030 0.01 . 185 16 16 GLN HB2 H 2.056 0.01 . 186 16 16 GLN HB3 H 2.302 0.01 . 187 16 16 GLN HG2 H 2.563 0.01 . 188 16 16 GLN HG3 H 2.718 0.01 . 189 16 16 GLN HE21 H 7.650 0.01 . 190 16 16 GLN HE22 H 7.051 0.01 . 191 16 16 GLN C C 176.845 0.1 . 192 16 16 GLN CA C 58.346 0.1 . 193 16 16 GLN CB C 28.290 0.1 . 194 16 16 GLN CG C 33.675 0.1 . 195 16 16 GLN N N 120.807 0.1 . 196 16 16 GLN NE2 N 111.574 0.1 . 197 17 17 CYS H H 6.927 0.01 . 198 17 17 CYS HA H 4.193 0.01 . 199 17 17 CYS HB2 H 1.518 0.01 . 200 17 17 CYS HB3 H 0.571 0.01 . 201 17 17 CYS C C 171.643 0.1 . 202 17 17 CYS CA C 54.332 0.1 . 203 17 17 CYS CB C 38.576 0.1 . 204 17 17 CYS N N 112.912 0.1 . 205 18 18 HIS H H 6.341 0.01 . 206 18 18 HIS HA H 3.678 0.01 . 207 18 18 HIS HB2 H 0.773 0.01 . 208 18 18 HIS HB3 H 1.098 0.01 . 209 18 18 HIS HD1 H 9.652 0.01 . 210 18 18 HIS HD2 H 0.124 0.01 . 211 18 18 HIS HE1 H 0.506 0.01 . 212 18 18 HIS C C 173.758 0.1 . 213 18 18 HIS CA C 53.843 0.1 . 214 18 18 HIS CB C 32.322 0.1 . 215 18 18 HIS CD2 C 126.316 0.1 . 216 18 18 HIS CE1 C 135.311 0.1 . 217 18 18 HIS N N 113.961 0.1 . 218 18 18 HIS ND1 N 129.987 0.1 . 219 19 19 THR H H 7.697 0.01 . 220 19 19 THR HA H 4.515 0.01 . 221 19 19 THR HB H 4.463 0.01 . 222 19 19 THR HG2 H 1.083 0.01 . 223 19 19 THR C C 174.239 0.1 . 224 19 19 THR CA C 58.968 0.1 . 225 19 19 THR CB C 71.475 0.1 . 226 19 19 THR CG2 C 21.564 0.1 . 227 19 19 THR N N 109.515 0.1 . 228 20 20 VAL H H 7.740 0.01 . 229 20 20 VAL HA H 3.886 0.01 . 230 20 20 VAL HB H 1.529 0.01 . 231 20 20 VAL HG1 H -0.029 0.01 . 232 20 20 VAL HG2 H 0.389 0.01 . 233 20 20 VAL CA C 61.108 0.1 . 234 20 20 VAL CB C 33.855 0.1 . 235 20 20 VAL CG1 C 22.254 0.1 . 236 20 20 VAL CG2 C 18.358 0.1 . 237 20 20 VAL N N 110.390 0.1 . 238 21 21 GLU H H 8.672 0.01 . 239 21 21 GLU HA H 4.221 0.01 . 240 21 21 GLU HB2 H 1.846 0.01 . 241 21 21 GLU HB3 H 1.846 0.01 . 242 21 21 GLU HG2 H 2.158 0.01 . 243 21 21 GLU HG3 H 2.158 0.01 . 244 21 21 GLU C C 177.747 0.1 . 245 21 21 GLU CA C 56.819 0.1 . 246 21 21 GLU CB C 29.959 0.1 . 247 21 21 GLU CG C 35.995 0.1 . 248 22 22 LYS H H 8.764 0.01 . 249 22 22 LYS HA H 3.119 0.01 . 250 22 22 LYS HB2 H 0.497 0.01 . 251 22 22 LYS HB3 H 1.293 0.01 . 252 22 22 LYS HG2 H 0.793 0.01 . 253 22 22 LYS HG3 H 0.967 0.01 . 254 22 22 LYS HD2 H 1.440 0.01 . 255 22 22 LYS HD3 H 1.440 0.01 . 256 22 22 LYS HE2 H 2.827 0.01 . 257 22 22 LYS HE3 H 2.827 0.01 . 258 22 22 LYS C C 177.883 0.1 . 259 22 22 LYS CA C 58.153 0.1 . 260 22 22 LYS CB C 31.263 0.1 . 261 22 22 LYS CG C 24.397 0.1 . 262 22 22 LYS CD C 29.230 0.1 . 263 22 22 LYS CE C 41.921 0.1 . 264 22 22 LYS N N 126.465 0.1 . 265 23 23 GLY H H 9.165 0.01 . 266 23 23 GLY HA2 H 3.532 0.01 . 267 23 23 GLY HA3 H 3.862 0.01 . 268 23 23 GLY C C 174.769 0.1 . 269 23 23 GLY CA C 45.188 0.1 . 270 23 23 GLY N N 117.634 0.1 . 271 24 24 GLY H H 7.869 0.01 . 272 24 24 GLY HA2 H 3.126 0.01 . 273 24 24 GLY HA3 H 3.793 0.01 . 274 24 24 GLY C C 172.359 0.1 . 275 24 24 GLY CA C 44.439 0.1 . 276 24 24 GLY N N 107.578 0.1 . 277 25 25 LYS H H 8.262 0.01 . 278 25 25 LYS HA H 3.893 0.01 . 279 25 25 LYS HB2 H 1.480 0.01 . 280 25 25 LYS HB3 H 1.693 0.01 . 281 25 25 LYS HG2 H 1.259 0.01 . 282 25 25 LYS HG3 H 1.326 0.01 . 283 25 25 LYS HD2 H 1.539 0.01 . 284 25 25 LYS HD3 H 1.539 0.01 . 285 25 25 LYS HE2 H 2.875 0.01 . 286 25 25 LYS HE3 H 2.875 0.01 . 287 25 25 LYS C C 178.807 0.1 . 288 25 25 LYS CA C 55.763 0.1 . 289 25 25 LYS CB C 33.194 0.1 . 290 25 25 LYS CG C 24.511 0.1 . 291 25 25 LYS CD C 28.958 0.1 . 292 25 25 LYS CE C 41.965 0.1 . 293 25 25 LYS N N 118.498 0.1 . 294 26 26 HIS H H 8.473 0.01 . 295 26 26 HIS HA H 4.439 0.01 . 296 26 26 HIS HB2 H 2.846 0.01 . 297 26 26 HIS HB3 H 3.071 0.01 . 298 26 26 HIS HD2 H 7.024 0.01 . 299 26 26 HIS HE1 H 7.492 0.01 . 300 26 26 HIS C C 175.570 0.1 . 301 26 26 HIS CA C 55.915 0.1 . 302 26 26 HIS CB C 30.894 0.1 . 303 26 26 HIS CD2 C 118.561 0.1 . 304 26 26 HIS CE1 C 138.048 0.1 . 305 26 26 HIS N N 121.639 0.1 . 306 27 27 LYS H H 7.654 0.01 . 307 27 27 LYS HA H 4.484 0.01 . 308 27 27 LYS HB2 H 1.053 0.01 . 309 27 27 LYS HB3 H 1.833 0.01 . 310 27 27 LYS HG2 H 1.057 0.01 . 311 27 27 LYS HG3 H 1.057 0.01 . 312 27 27 LYS HD2 H 1.097 0.01 . 313 27 27 LYS HD3 H 1.380 0.01 . 314 27 27 LYS HE2 H 2.479 0.01 . 315 27 27 LYS HE3 H 2.479 0.01 . 316 27 27 LYS CA C 55.048 0.1 . 317 27 27 LYS CB C 31.202 0.1 . 318 27 27 LYS CG C 24.401 0.1 . 319 27 27 LYS CD C 29.603 0.1 . 320 27 27 LYS CE C 41.581 0.1 . 321 27 27 LYS N N 126.052 0.1 . 322 28 28 THR HA H 4.124 0.01 . 323 28 28 THR HB H 4.258 0.01 . 324 28 28 THR HG2 H 2.055 0.01 . 325 28 28 THR C C 175.492 0.1 . 326 28 28 THR CA C 67.727 0.1 . 327 28 28 THR CB C 69.928 0.1 . 328 28 28 THR CG2 C 22.675 0.1 . 329 29 29 GLY H H 7.773 0.01 . 330 29 29 GLY HA2 H -0.014 0.01 . 331 29 29 GLY HA3 H 3.643 0.01 . 332 29 29 GLY CA C 41.296 0.1 . 333 29 29 GLY N N 106.984 0.1 . 334 30 30 PRO HA H 3.583 0.01 . 335 30 30 PRO HB2 H 1.300 0.01 . 336 30 30 PRO HB3 H 0.417 0.01 . 337 30 30 PRO HG2 H 0.630 0.01 . 338 30 30 PRO HG3 H 1.542 0.01 . 339 30 30 PRO HD2 H 1.213 0.01 . 340 30 30 PRO HD3 H 1.818 0.01 . 341 30 30 PRO C C 176.518 0.1 . 342 30 30 PRO CA C 60.029 0.1 . 343 30 30 PRO CB C 30.348 0.1 . 344 30 30 PRO CG C 26.548 0.1 . 345 30 30 PRO CD C 47.721 0.1 . 346 31 31 ASN H H 10.705 0.01 . 347 31 31 ASN HA H 4.091 0.01 . 348 31 31 ASN HB2 H 1.961 0.01 . 349 31 31 ASN HB3 H 2.105 0.01 . 350 31 31 ASN HD21 H 7.986 0.01 . 351 31 31 ASN HD22 H 7.380 0.01 . 352 31 31 ASN C C 176.135 0.1 . 353 31 31 ASN CA C 54.851 0.1 . 354 31 31 ASN CB C 40.421 0.1 . 355 31 31 ASN N N 124.446 0.1 . 356 31 31 ASN ND2 N 114.675 0.1 . 357 32 32 LEU H H 7.803 0.01 . 358 32 32 LEU HA H 4.060 0.01 . 359 32 32 LEU HB2 H 1.081 0.01 . 360 32 32 LEU HB3 H 1.453 0.01 . 361 32 32 LEU HG H 0.523 0.01 . 362 32 32 LEU HD1 H -0.775 0.01 . 363 32 32 LEU HD2 H -0.603 0.01 . 364 32 32 LEU C C 175.127 0.1 . 365 32 32 LEU CA C 53.408 0.1 . 366 32 32 LEU CB C 43.353 0.1 . 367 32 32 LEU CG C 25.217 0.1 . 368 32 32 LEU CD1 C 23.875 0.1 . 369 32 32 LEU CD2 C 20.963 0.1 . 370 32 32 LEU N N 121.102 0.1 . 371 33 33 HIS H H 7.416 0.01 . 372 33 33 HIS HA H 3.740 0.01 . 373 33 33 HIS HB2 H 2.882 0.01 . 374 33 33 HIS HB3 H 2.882 0.01 . 375 33 33 HIS HD2 H 7.296 0.01 . 376 33 33 HIS HE1 H 7.963 0.01 . 377 33 33 HIS C C 177.555 0.1 . 378 33 33 HIS CA C 61.116 0.1 . 379 33 33 HIS CB C 29.147 0.1 . 380 33 33 HIS CD2 C 127.891 0.1 . 381 33 33 HIS CE1 C 137.442 0.1 . 382 33 33 HIS N N 119.614 0.1 . 383 34 34 GLY H H 8.841 0.01 . 384 34 34 GLY HA2 H 3.716 0.01 . 385 34 34 GLY HA3 H 3.939 0.01 . 386 34 34 GLY C C 174.406 0.1 . 387 34 34 GLY CA C 45.938 0.1 . 388 34 34 GLY N N 114.810 0.1 . 389 35 35 LEU H H 7.067 0.01 . 390 35 35 LEU HA H 3.633 0.01 . 391 35 35 LEU HB2 H 1.539 0.01 . 392 35 35 LEU HB3 H 2.186 0.01 . 393 35 35 LEU HG H 1.308 0.01 . 394 35 35 LEU HD1 H 0.684 0.01 . 395 35 35 LEU HD2 H 0.731 0.01 . 396 35 35 LEU C C 176.935 0.1 . 397 35 35 LEU CA C 58.052 0.1 . 398 35 35 LEU CB C 44.498 0.1 . 399 35 35 LEU CG C 26.400 0.1 . 400 35 35 LEU CD1 C 24.865 0.1 . 401 35 35 LEU CD2 C 26.975 0.1 . 402 35 35 LEU N N 117.552 0.1 . 403 36 36 PHE H H 8.709 0.01 . 404 36 36 PHE HA H 3.864 0.01 . 405 36 36 PHE HB2 H 2.834 0.01 . 406 36 36 PHE HB3 H 3.307 0.01 . 407 36 36 PHE HD1 H 7.406 0.01 . 408 36 36 PHE HD2 H 7.406 0.01 . 409 36 36 PHE HE1 H 6.881 0.01 . 410 36 36 PHE HE2 H 6.881 0.01 . 411 36 36 PHE HZ H 7.123 0.01 . 412 36 36 PHE C C 177.552 0.1 . 413 36 36 PHE CA C 60.426 0.1 . 414 36 36 PHE CB C 36.977 0.1 . 415 36 36 PHE CD1 C 131.750 0.1 . 416 36 36 PHE CE1 C 129.653 0.1 . 417 36 36 PHE CZ C 129.144 0.1 . 418 36 36 PHE N N 112.777 0.1 . 419 37 37 GLY H H 9.084 0.01 . 420 37 37 GLY HA2 H 3.531 0.01 . 421 37 37 GLY HA3 H 4.466 0.01 . 422 37 37 GLY C C 173.249 0.1 . 423 37 37 GLY CA C 44.986 0.1 . 424 37 37 GLY N N 111.834 0.1 . 425 38 38 ARG H H 8.278 0.01 . 426 38 38 ARG HA H 4.697 0.01 . 427 38 38 ARG HB2 H 1.996 0.01 . 428 38 38 ARG HB3 H 2.153 0.01 . 429 38 38 ARG HG2 H 1.960 0.01 . 430 38 38 ARG HG3 H 2.280 0.01 . 431 38 38 ARG HD2 H 3.178 0.01 . 432 38 38 ARG HD3 H 3.178 0.01 . 433 38 38 ARG HE H 7.866 0.01 . 434 38 38 ARG HH11 H 6.725 0.01 . 435 38 38 ARG C C 174.785 0.1 . 436 38 38 ARG CA C 55.137 0.1 . 437 38 38 ARG CB C 33.569 0.1 . 438 38 38 ARG CG C 26.507 0.1 . 439 38 38 ARG CD C 45.219 0.1 . 440 38 38 ARG CZ C 184.497 0.1 . 441 38 38 ARG N N 123.918 0.1 . 442 38 38 ARG NE N 121.280 0.1 . 443 39 39 LYS H H 8.110 0.01 . 444 39 39 LYS HA H 4.950 0.01 . 445 39 39 LYS HB2 H 1.583 0.01 . 446 39 39 LYS HB3 H 1.769 0.01 . 447 39 39 LYS HG2 H 1.442 0.01 . 448 39 39 LYS HG3 H 1.442 0.01 . 449 39 39 LYS HD2 H 1.587 0.01 . 450 39 39 LYS HD3 H 1.587 0.01 . 451 39 39 LYS HE2 H 2.915 0.01 . 452 39 39 LYS HE3 H 2.915 0.01 . 453 39 39 LYS C C 176.903 0.1 . 454 39 39 LYS CA C 55.847 0.1 . 455 39 39 LYS CB C 34.021 0.1 . 456 39 39 LYS CG C 25.645 0.1 . 457 39 39 LYS CD C 29.639 0.1 . 458 39 39 LYS CE C 41.831 0.1 . 459 39 39 LYS N N 122.348 0.1 . 460 40 40 THR H H 7.426 0.01 . 461 40 40 THR HA H 4.508 0.01 . 462 40 40 THR HB H 4.463 0.01 . 463 40 40 THR HG1 H 4.887 0.01 . 464 40 40 THR HG2 H 0.876 0.01 . 465 40 40 THR C C 177.507 0.1 . 466 40 40 THR CA C 62.355 0.1 . 467 40 40 THR CB C 67.408 0.1 . 468 40 40 THR CG2 C 23.467 0.1 . 469 40 40 THR N N 109.837 0.1 . 470 41 41 GLY H H 8.593 0.01 . 471 41 41 GLY HA2 H 1.504 0.01 . 472 41 41 GLY HA3 H 3.272 0.01 . 473 41 41 GLY CA C 47.859 0.1 . 474 41 41 GLY N N 113.397 0.1 . 475 42 42 GLN H H 8.483 0.01 . 476 42 42 GLN HA H 4.537 0.01 . 477 42 42 GLN HB2 H 1.844 0.01 . 478 42 42 GLN HB3 H 2.485 0.01 . 479 42 42 GLN HG2 H 2.290 0.01 . 480 42 42 GLN HG3 H 2.290 0.01 . 481 42 42 GLN HE21 H 7.465 0.01 . 482 42 42 GLN HE22 H 6.981 0.01 . 483 42 42 GLN C C 176.994 0.1 . 484 42 42 GLN CA C 55.140 0.1 . 485 42 42 GLN CB C 30.884 0.1 . 486 42 42 GLN CG C 34.070 0.1 . 487 42 42 GLN N N 114.178 0.1 . 488 42 42 GLN NE2 N 114.460 0.1 . 489 43 43 ALA H H 8.701 0.01 . 490 43 43 ALA HA H 4.624 0.01 . 491 43 43 ALA HB H 1.576 0.01 . 492 43 43 ALA CA C 52.115 0.1 . 493 43 43 ALA CB C 18.526 0.1 . 494 43 43 ALA N N 126.719 0.1 . 495 44 44 PRO HA H 4.530 0.01 . 496 44 44 PRO HB2 H 2.387 0.01 . 497 44 44 PRO HB3 H 2.039 0.01 . 498 44 44 PRO HG2 H 2.118 0.01 . 499 44 44 PRO HG3 H 2.246 0.01 . 500 44 44 PRO HD2 H 3.863 0.01 . 501 44 44 PRO HD3 H 4.189 0.01 . 502 44 44 PRO C C 179.206 0.1 . 503 44 44 PRO CA C 63.496 0.1 . 504 44 44 PRO CB C 32.014 0.1 . 505 44 44 PRO CG C 27.857 0.1 . 506 44 44 PRO CD C 51.163 0.1 . 507 45 45 GLY H H 9.133 0.01 . 508 45 45 GLY HA2 H 3.824 0.01 . 509 45 45 GLY HA3 H 4.363 0.01 . 510 45 45 GLY CA C 45.998 0.1 . 511 45 45 GLY N N 112.042 0.1 . 512 46 46 TYR H H 7.140 0.01 . 513 46 46 TYR HA H 4.068 0.01 . 514 46 46 TYR HB2 H 0.980 0.01 . 515 46 46 TYR HB3 H 2.249 0.01 . 516 46 46 TYR HD1 H 6.185 0.01 . 517 46 46 TYR HD2 H 4.845 0.01 . 518 46 46 TYR HE1 H 6.194 0.01 . 519 46 46 TYR HE2 H 6.870 0.01 . 520 46 46 TYR C C 173.982 0.1 . 521 46 46 TYR CA C 57.630 0.1 . 522 46 46 TYR CB C 39.354 0.1 . 523 46 46 TYR CD1 C 131.684 0.1 . 524 46 46 TYR CD2 C 132.976 0.1 . 525 46 46 TYR CE1 C 116.597 0.1 . 526 46 46 TYR CE2 C 119.025 0.1 . 527 46 46 TYR N N 120.010 0.1 . 528 47 47 SER H H 7.169 0.01 . 529 47 47 SER HA H 4.517 0.01 . 530 47 47 SER HB2 H 3.479 0.01 . 531 47 47 SER HB3 H 3.666 0.01 . 532 47 47 SER C C 171.940 0.1 . 533 47 47 SER CA C 56.358 0.1 . 534 47 47 SER CB C 61.840 0.1 . 535 47 47 SER N N 123.253 0.1 . 536 48 48 TYR H H 8.165 0.01 . 537 48 48 TYR HA H 5.215 0.01 . 538 48 48 TYR HB2 H 2.808 0.01 . 539 48 48 TYR HB3 H 3.713 0.01 . 540 48 48 TYR HD1 H 7.989 0.01 . 541 48 48 TYR HD2 H 7.452 0.01 . 542 48 48 TYR HE1 H 7.065 0.01 . 543 48 48 TYR HE2 H 7.270 0.01 . 544 48 48 TYR HH H 9.551 0.01 . 545 48 48 TYR C C 179.400 0.1 . 546 48 48 TYR CA C 59.144 0.1 . 547 48 48 TYR CB C 42.164 0.1 . 548 48 48 TYR CD1 C 136.128 0.1 . 549 48 48 TYR CD2 C 135.616 0.1 . 550 48 48 TYR CE1 C 117.783 0.1 . 551 48 48 TYR CE2 C 119.432 0.1 . 552 48 48 TYR N N 125.885 0.1 . 553 49 49 THR H H 10.351 0.01 . 554 49 49 THR HA H 4.452 0.01 . 555 49 49 THR HB H 4.760 0.01 . 556 49 49 THR HG1 H 8.785 0.01 . 557 49 49 THR HG2 H 1.779 0.01 . 558 49 49 THR C C 176.293 0.1 . 559 49 49 THR CA C 62.703 0.1 . 560 49 49 THR CB C 71.357 0.1 . 561 49 49 THR CG2 C 22.559 0.1 . 562 49 49 THR N N 113.490 0.1 . 563 50 50 ALA H H 8.785 0.01 . 564 50 50 ALA HA H 4.085 0.01 . 565 50 50 ALA HB H 1.427 0.01 . 566 50 50 ALA C C 179.238 0.1 . 567 50 50 ALA CA C 54.869 0.1 . 568 50 50 ALA CB C 17.454 0.1 . 569 50 50 ALA N N 124.016 0.1 . 570 51 51 ALA H H 7.738 0.01 . 571 51 51 ALA HA H 3.936 0.01 . 572 51 51 ALA HB H 1.324 0.01 . 573 51 51 ALA C C 179.693 0.1 . 574 51 51 ALA CA C 55.066 0.1 . 575 51 51 ALA CB C 18.214 0.1 . 576 51 51 ALA N N 118.180 0.1 . 577 52 52 ASN H H 8.434 0.01 . 578 52 52 ASN HA H 4.216 0.01 . 579 52 52 ASN HB2 H 2.958 0.01 . 580 52 52 ASN HB3 H 3.109 0.01 . 581 52 52 ASN HD21 H 8.745 0.01 . 582 52 52 ASN HD22 H 7.454 0.01 . 583 52 52 ASN C C 178.418 0.1 . 584 52 52 ASN CA C 58.582 0.1 . 585 52 52 ASN CB C 39.745 0.1 . 586 52 52 ASN N N 117.576 0.1 . 587 52 52 ASN ND2 N 107.338 0.1 . 588 53 53 LYS H H 8.014 0.01 . 589 53 53 LYS HA H 3.548 0.01 . 590 53 53 LYS HB2 H 1.849 0.01 . 591 53 53 LYS HB3 H 1.849 0.01 . 592 53 53 LYS HG2 H 1.523 0.01 . 593 53 53 LYS HG3 H 1.750 0.01 . 594 53 53 LYS HD2 H 1.797 0.01 . 595 53 53 LYS HD3 H 1.842 0.01 . 596 53 53 LYS HE2 H 3.047 0.01 . 597 53 53 LYS HE3 H 3.106 0.01 . 598 53 53 LYS C C 179.113 0.1 . 599 53 53 LYS CA C 60.376 0.1 . 600 53 53 LYS CB C 32.360 0.1 . 601 53 53 LYS CG C 25.649 0.1 . 602 53 53 LYS CD C 29.431 0.1 . 603 53 53 LYS CE C 41.859 0.1 . 604 53 53 LYS N N 119.293 0.1 . 605 54 54 ASN H H 8.762 0.01 . 606 54 54 ASN HA H 4.491 0.01 . 607 54 54 ASN HB2 H 2.787 0.01 . 608 54 54 ASN HB3 H 2.787 0.01 . 609 54 54 ASN HD21 H 7.453 0.01 . 610 54 54 ASN HD22 H 6.942 0.01 . 611 54 54 ASN C C 176.325 0.1 . 612 54 54 ASN CA C 53.489 0.1 . 613 54 54 ASN CB C 38.353 0.1 . 614 54 54 ASN CG C 176.916 0.1 . 615 54 54 ASN N N 114.795 0.1 . 616 54 54 ASN ND2 N 111.512 0.1 . 617 55 55 LYS H H 7.467 0.01 . 618 55 55 LYS HA H 4.053 0.01 . 619 55 55 LYS HB2 H 1.844 0.01 . 620 55 55 LYS HB3 H 2.091 0.01 . 621 55 55 LYS HG2 H 0.939 0.01 . 622 55 55 LYS HG3 H 0.939 0.01 . 623 55 55 LYS HD2 H 1.339 0.01 . 624 55 55 LYS HD3 H 1.789 0.01 . 625 55 55 LYS HE2 H 1.290 0.01 . 626 55 55 LYS HE3 H 2.272 0.01 . 627 55 55 LYS C C 178.365 0.1 . 628 55 55 LYS CA C 57.879 0.1 . 629 55 55 LYS CB C 30.901 0.1 . 630 55 55 LYS CG C 25.118 0.1 . 631 55 55 LYS CD C 28.196 0.1 . 632 55 55 LYS CE C 41.370 0.1 . 633 55 55 LYS N N 122.398 0.1 . 634 56 56 GLY H H 7.130 0.01 . 635 56 56 GLY HA2 H 3.729 0.01 . 636 56 56 GLY HA3 H 3.812 0.01 . 637 56 56 GLY C C 174.155 0.1 . 638 56 56 GLY CA C 47.262 0.1 . 639 56 56 GLY N N 102.518 0.1 . 640 57 57 ILE H H 6.333 0.01 . 641 57 57 ILE HA H 4.335 0.01 . 642 57 57 ILE HB H 1.823 0.01 . 643 57 57 ILE HG12 H 0.421 0.01 . 644 57 57 ILE HG13 H 0.926 0.01 . 645 57 57 ILE HG2 H 0.706 0.01 . 646 57 57 ILE HD1 H -0.686 0.01 . 647 57 57 ILE C C 173.603 0.1 . 648 57 57 ILE CA C 57.762 0.1 . 649 57 57 ILE CB C 41.131 0.1 . 650 57 57 ILE CG1 C 26.689 0.1 . 651 57 57 ILE CG2 C 22.297 0.1 . 652 57 57 ILE CD1 C 13.404 0.1 . 653 57 57 ILE N N 109.873 0.1 . 654 58 58 ILE H H 8.108 0.01 . 655 58 58 ILE HA H 4.044 0.01 . 656 58 58 ILE HB H 1.617 0.01 . 657 58 58 ILE HG12 H 1.008 0.01 . 658 58 58 ILE HG13 H 1.445 0.01 . 659 58 58 ILE HG2 H 0.685 0.01 . 660 58 58 ILE HD1 H 0.743 0.01 . 661 58 58 ILE C C 177.832 0.1 . 662 58 58 ILE CA C 58.844 0.1 . 663 58 58 ILE CB C 38.515 0.1 . 664 58 58 ILE CG1 C 27.875 0.1 . 665 58 58 ILE CG2 C 17.337 0.1 . 666 58 58 ILE CD1 C 12.045 0.1 . 667 58 58 ILE N N 118.526 0.1 . 668 59 59 TRP H H 8.974 0.01 . 669 59 59 TRP HA H 4.902 0.01 . 670 59 59 TRP HB2 H 2.499 0.01 . 671 59 59 TRP HB3 H 3.844 0.01 . 672 59 59 TRP HD1 H 7.007 0.01 . 673 59 59 TRP HE1 H 10.032 0.01 . 674 59 59 TRP HE3 H 7.606 0.01 . 675 59 59 TRP HZ2 H 7.066 0.01 . 676 59 59 TRP HZ3 H 6.674 0.01 . 677 59 59 TRP HH2 H 5.683 0.01 . 678 59 59 TRP C C 175.908 0.1 . 679 59 59 TRP CA C 57.488 0.1 . 680 59 59 TRP CB C 30.259 0.1 . 681 59 59 TRP CD1 C 127.861 0.1 . 682 59 59 TRP CE3 C 121.545 0.1 . 683 59 59 TRP CZ2 C 114.266 0.1 . 684 59 59 TRP CZ3 C 120.626 0.1 . 685 59 59 TRP CH2 C 123.572 0.1 . 686 59 59 TRP N N 131.288 0.1 . 687 59 59 TRP NE1 N 126.980 0.1 . 688 60 60 GLY H H 7.949 0.01 . 689 60 60 GLY HA2 H 3.932 0.01 . 690 60 60 GLY HA3 H 4.224 0.01 . 691 60 60 GLY C C 171.940 0.1 . 692 60 60 GLY CA C 44.652 0.1 . 693 60 60 GLY N N 111.426 0.1 . 694 61 61 GLU H H 9.749 0.01 . 695 61 61 GLU HA H 3.976 0.01 . 696 61 61 GLU HB2 H 2.226 0.01 . 697 61 61 GLU HB3 H 2.226 0.01 . 698 61 61 GLU HG2 H 2.419 0.01 . 699 61 61 GLU HG3 H 2.482 0.01 . 700 61 61 GLU C C 177.299 0.1 . 701 61 61 GLU CA C 62.273 0.1 . 702 61 61 GLU CB C 29.790 0.1 . 703 61 61 GLU CG C 37.424 0.1 . 704 61 61 GLU N N 120.817 0.1 . 705 62 62 ASP H H 8.504 0.01 . 706 62 62 ASP HA H 4.429 0.01 . 707 62 62 ASP HB2 H 2.749 0.01 . 708 62 62 ASP HB3 H 2.801 0.01 . 709 62 62 ASP C C 179.568 0.1 . 710 62 62 ASP CA C 57.412 0.1 . 711 62 62 ASP CB C 39.792 0.1 . 712 62 62 ASP N N 115.160 0.1 . 713 63 63 THR H H 8.375 0.01 . 714 63 63 THR HA H 4.210 0.01 . 715 63 63 THR HB H 4.453 0.01 . 716 63 63 THR HG1 H 4.616 0.01 . 717 63 63 THR HG2 H 1.368 0.01 . 718 63 63 THR C C 178.287 0.1 . 719 63 63 THR CA C 63.948 0.1 . 720 63 63 THR CB C 69.012 0.1 . 721 63 63 THR CG2 C 23.966 0.1 . 722 63 63 THR N N 113.230 0.1 . 723 64 64 LEU H H 8.943 0.01 . 724 64 64 LEU HA H 4.389 0.01 . 725 64 64 LEU HB2 H 1.270 0.01 . 726 64 64 LEU HB3 H 2.118 0.01 . 727 64 64 LEU HG H 1.970 0.01 . 728 64 64 LEU HD1 H 0.505 0.01 . 729 64 64 LEU HD2 H 0.749 0.01 . 730 64 64 LEU C C 178.901 0.1 . 731 64 64 LEU CA C 58.739 0.1 . 732 64 64 LEU CB C 42.804 0.1 . 733 64 64 LEU CG C 28.033 0.1 . 734 64 64 LEU CD1 C 27.411 0.1 . 735 64 64 LEU CD2 C 24.660 0.1 . 736 64 64 LEU N N 121.647 0.1 . 737 65 65 MET H H 8.065 0.01 . 738 65 65 MET HA H 4.011 0.01 . 739 65 65 MET HB2 H 2.150 0.01 . 740 65 65 MET HB3 H 2.469 0.01 . 741 65 65 MET HG2 H 2.653 0.01 . 742 65 65 MET HG3 H 2.884 0.01 . 743 65 65 MET HE H 2.115 0.01 . 744 65 65 MET C C 178.056 0.1 . 745 65 65 MET CA C 58.333 0.1 . 746 65 65 MET CB C 31.504 0.1 . 747 65 65 MET CG C 32.448 0.1 . 748 65 65 MET CE C 16.458 0.1 . 749 65 65 MET N N 119.049 0.1 . 750 66 66 GLU H H 6.935 0.01 . 751 66 66 GLU HA H 4.065 0.01 . 752 66 66 GLU HB2 H 1.554 0.01 . 753 66 66 GLU HB3 H 1.792 0.01 . 754 66 66 GLU HG2 H 1.904 0.01 . 755 66 66 GLU HG3 H 2.246 0.01 . 756 66 66 GLU C C 179.200 0.1 . 757 66 66 GLU CA C 58.575 0.1 . 758 66 66 GLU CB C 29.963 0.1 . 759 66 66 GLU CG C 36.156 0.1 . 760 66 66 GLU N N 117.522 0.1 . 761 67 67 TYR H H 8.327 0.01 . 762 67 67 TYR HA H 3.599 0.01 . 763 67 67 TYR HB2 H 2.732 0.01 . 764 67 67 TYR HB3 H 3.335 0.01 . 765 67 67 TYR HE1 H 3.009 0.01 . 766 67 67 TYR HE2 H 3.009 0.01 . 767 67 67 TYR C C 176.645 0.1 . 768 67 67 TYR CA C 60.211 0.1 . 769 67 67 TYR CB C 40.547 0.1 . 770 67 67 TYR CE1 C 132.086 0.1 . 771 67 67 TYR N N 120.521 0.1 . 772 68 68 LEU H H 8.275 0.01 . 773 68 68 LEU HA H 3.112 0.01 . 774 68 68 LEU HB2 H 1.102 0.01 . 775 68 68 LEU HB3 H 1.714 0.01 . 776 68 68 LEU HG H 1.948 0.01 . 777 68 68 LEU HD1 H 1.086 0.01 . 778 68 68 LEU HD2 H 0.345 0.01 . 779 68 68 LEU C C 176.909 0.1 . 780 68 68 LEU CA C 55.656 0.1 . 781 68 68 LEU CB C 41.653 0.1 . 782 68 68 LEU CG C 27.092 0.1 . 783 68 68 LEU CD1 C 26.328 0.1 . 784 68 68 LEU CD2 C 22.031 0.1 . 785 68 68 LEU N N 109.573 0.1 . 786 69 69 GLU H H 6.884 0.01 . 787 69 69 GLU HA H 3.952 0.01 . 788 69 69 GLU HB2 H 1.745 0.01 . 789 69 69 GLU HB3 H 2.017 0.01 . 790 69 69 GLU HG2 H 2.117 0.01 . 791 69 69 GLU HG3 H 2.197 0.01 . 792 69 69 GLU C C 176.294 0.1 . 793 69 69 GLU CA C 58.906 0.1 . 794 69 69 GLU CB C 29.987 0.1 . 795 69 69 GLU CG C 36.639 0.1 . 796 69 69 GLU N N 119.264 0.1 . 797 70 70 ASN H H 6.205 0.01 . 798 70 70 ASN HA H 4.258 0.01 . 799 70 70 ASN HB2 H 2.802 0.01 . 800 70 70 ASN HB3 H 2.802 0.01 . 801 70 70 ASN HD21 H 7.739 0.01 . 802 70 70 ASN HD22 H 6.708 0.01 . 803 70 70 ASN CA C 51.787 0.1 . 804 70 70 ASN CB C 37.305 0.1 . 805 70 70 ASN N N 105.389 0.1 . 806 70 70 ASN ND2 N 111.806 0.1 . 807 71 71 PRO HA H 3.639 0.01 . 808 71 71 PRO HB2 H 0.911 0.01 . 809 71 71 PRO HB3 H 0.406 0.01 . 810 71 71 PRO HG2 H 0.103 0.01 . 811 71 71 PRO HG3 H 0.740 0.01 . 812 71 71 PRO HD2 H 2.807 0.01 . 813 71 71 PRO HD3 H 3.099 0.01 . 814 71 71 PRO C C 176.768 0.1 . 815 71 71 PRO CA C 66.002 0.1 . 816 71 71 PRO CB C 30.333 0.1 . 817 71 71 PRO CG C 26.675 0.1 . 818 71 71 PRO CD C 49.177 0.1 . 819 72 72 LYS H H 7.602 0.01 . 820 72 72 LYS HA H 3.781 0.01 . 821 72 72 LYS HB2 H 1.518 0.01 . 822 72 72 LYS HB3 H 1.690 0.01 . 823 72 72 LYS HG2 H 1.131 0.01 . 824 72 72 LYS HG3 H 1.256 0.01 . 825 72 72 LYS HD2 H 1.480 0.01 . 826 72 72 LYS HD3 H 1.480 0.01 . 827 72 72 LYS HE2 H 2.828 0.01 . 828 72 72 LYS HE3 H 2.828 0.01 . 829 72 72 LYS C C 177.278 0.1 . 830 72 72 LYS CA C 57.740 0.1 . 831 72 72 LYS CB C 31.730 0.1 . 832 72 72 LYS CG C 24.559 0.1 . 833 72 72 LYS CD C 29.554 0.1 . 834 72 72 LYS CE C 41.879 0.1 . 835 72 72 LYS N N 113.707 0.1 . 836 73 73 LYS H H 6.965 0.01 . 837 73 73 LYS HA H 3.943 0.01 . 838 73 73 LYS HB2 H 1.579 0.01 . 839 73 73 LYS HB3 H 1.612 0.01 . 840 73 73 LYS HG2 H 1.299 0.01 . 841 73 73 LYS HG3 H 1.342 0.01 . 842 73 73 LYS HD2 H 1.575 0.01 . 843 73 73 LYS HD3 H 1.575 0.01 . 844 73 73 LYS HE2 H 2.944 0.01 . 845 73 73 LYS HE3 H 2.944 0.01 . 846 73 73 LYS C C 177.260 0.1 . 847 73 73 LYS CA C 57.618 0.1 . 848 73 73 LYS CB C 33.314 0.1 . 849 73 73 LYS CG C 25.018 0.1 . 850 73 73 LYS CD C 29.562 0.1 . 851 73 73 LYS CE C 42.046 0.1 . 852 73 73 LYS N N 118.833 0.1 . 853 74 74 TYR H H 7.305 0.01 . 854 74 74 TYR HA H 4.386 0.01 . 855 74 74 TYR HB2 H 3.122 0.01 . 856 74 74 TYR HB3 H 3.257 0.01 . 857 74 74 TYR HD1 H 7.225 0.01 . 858 74 74 TYR HD2 H 7.225 0.01 . 859 74 74 TYR HE1 H 6.556 0.01 . 860 74 74 TYR HE2 H 6.556 0.01 . 861 74 74 TYR C C 175.915 0.1 . 862 74 74 TYR CA C 60.880 0.1 . 863 74 74 TYR CB C 39.721 0.1 . 864 74 74 TYR CD1 C 132.453 0.1 . 865 74 74 TYR CE1 C 118.050 0.1 . 866 74 74 TYR N N 119.062 0.1 . 867 75 75 ILE H H 8.246 0.01 . 868 75 75 ILE HA H 4.099 0.01 . 869 75 75 ILE HB H 1.868 0.01 . 870 75 75 ILE HG12 H 0.619 0.01 . 871 75 75 ILE HG13 H 1.784 0.01 . 872 75 75 ILE HG2 H 0.612 0.01 . 873 75 75 ILE HD1 H 0.957 0.01 . 874 75 75 ILE CA C 58.915 0.1 . 875 75 75 ILE CB C 37.569 0.1 . 876 75 75 ILE CG1 C 27.632 0.1 . 877 75 75 ILE CG2 C 18.548 0.1 . 878 75 75 ILE CD1 C 12.551 0.1 . 879 75 75 ILE N N 113.961 0.1 . 880 76 76 PRO HA H 4.498 0.01 . 881 76 76 PRO HB2 H 2.194 0.01 . 882 76 76 PRO HB3 H 1.729 0.01 . 883 76 76 PRO HG2 H 1.892 0.01 . 884 76 76 PRO HG3 H 1.944 0.01 . 885 76 76 PRO HD2 H 3.169 0.01 . 886 76 76 PRO HD3 H 3.353 0.01 . 887 76 76 PRO C C 178.843 0.1 . 888 76 76 PRO CA C 64.227 0.1 . 889 76 76 PRO CB C 31.159 0.1 . 890 76 76 PRO CG C 27.553 0.1 . 891 76 76 PRO CD C 49.469 0.1 . 892 77 77 GLY H H 8.685 0.01 . 893 77 77 GLY HA2 H 3.618 0.01 . 894 77 77 GLY HA3 H 4.198 0.01 . 895 77 77 GLY C C 175.562 0.1 . 896 77 77 GLY CA C 44.585 0.1 . 897 77 77 GLY N N 111.420 0.1 . 898 78 78 THR H H 8.149 0.01 . 899 78 78 THR HA H 4.513 0.01 . 900 78 78 THR HB H 4.256 0.01 . 901 78 78 THR HG1 H 8.486 0.01 . 902 78 78 THR HG2 H 0.812 0.01 . 903 78 78 THR C C 172.555 0.1 . 904 78 78 THR CA C 61.448 0.1 . 905 78 78 THR CB C 68.371 0.1 . 906 78 78 THR CG2 C 18.973 0.1 . 907 78 78 THR N N 115.207 0.1 . 908 79 79 LYS H H 7.983 0.01 . 909 79 79 LYS HA H 4.681 0.01 . 910 79 79 LYS HB2 H 1.876 0.01 . 911 79 79 LYS HB3 H 2.400 0.01 . 912 79 79 LYS HG2 H 1.723 0.01 . 913 79 79 LYS HG3 H 1.936 0.01 . 914 79 79 LYS HD2 H 1.861 0.01 . 915 79 79 LYS HD3 H 2.088 0.01 . 916 79 79 LYS HE2 H 3.515 0.01 . 917 79 79 LYS HE3 H 3.880 0.01 . 918 79 79 LYS C C 175.685 0.1 . 919 79 79 LYS CA C 55.501 0.1 . 920 79 79 LYS CB C 32.664 0.1 . 921 79 79 LYS CG C 24.605 0.1 . 922 79 79 LYS CD C 29.791 0.1 . 923 79 79 LYS CE C 42.841 0.1 . 924 79 79 LYS N N 122.712 0.1 . 925 80 80 MET H H 7.128 0.01 . 926 80 80 MET HA H 3.122 0.01 . 927 80 80 MET HB2 H -2.572 0.01 . 928 80 80 MET HB3 H -0.227 0.01 . 929 80 80 MET HG2 H -3.741 0.01 . 930 80 80 MET HG3 H -1.892 0.01 . 931 80 80 MET HE H -3.278 0.01 . 932 80 80 MET C C 171.649 0.1 . 933 80 80 MET CA C 56.151 0.1 . 934 80 80 MET CB C 27.182 0.1 . 935 80 80 MET CG C 28.108 0.1 . 936 80 80 MET CE C 15.605 0.1 . 937 80 80 MET N N 123.683 0.1 . 938 81 81 ILE H H 7.917 0.01 . 939 81 81 ILE HA H 3.594 0.01 . 940 81 81 ILE HB H 2.076 0.01 . 941 81 81 ILE HG12 H 1.269 0.01 . 942 81 81 ILE HG13 H 1.432 0.01 . 943 81 81 ILE HG2 H 0.769 0.01 . 944 81 81 ILE HD1 H 0.695 0.01 . 945 81 81 ILE C C 173.438 0.1 . 946 81 81 ILE CA C 59.503 0.1 . 947 81 81 ILE CB C 34.926 0.1 . 948 81 81 ILE CG1 C 26.258 0.1 . 949 81 81 ILE CG2 C 17.347 0.1 . 950 81 81 ILE CD1 C 10.989 0.1 . 951 81 81 ILE N N 130.268 0.1 . 952 82 82 PHE H H 6.572 0.01 . 953 82 82 PHE HA H 4.444 0.01 . 954 82 82 PHE HB2 H 0.559 0.01 . 955 82 82 PHE HB3 H 2.161 0.01 . 956 82 82 PHE HD1 H 6.715 0.01 . 957 82 82 PHE HD2 H 6.715 0.01 . 958 82 82 PHE HE1 H 7.389 0.01 . 959 82 82 PHE HE2 H 7.389 0.01 . 960 82 82 PHE HZ H 7.215 0.01 . 961 82 82 PHE C C 174.596 0.1 . 962 82 82 PHE CA C 56.961 0.1 . 963 82 82 PHE CB C 40.900 0.1 . 964 82 82 PHE CD2 C 131.172 0.1 . 965 82 82 PHE CE2 C 131.159 0.1 . 966 82 82 PHE CZ C 129.928 0.1 . 967 82 82 PHE N N 123.421 0.1 . 968 83 83 VAL H H 7.865 0.01 . 969 83 83 VAL HA H 3.401 0.01 . 970 83 83 VAL HB H 1.793 0.01 . 971 83 83 VAL HG1 H 0.725 0.01 . 972 83 83 VAL HG2 H 0.746 0.01 . 973 83 83 VAL C C 174.714 0.1 . 974 83 83 VAL CA C 64.639 0.1 . 975 83 83 VAL CB C 31.794 0.1 . 976 83 83 VAL CG1 C 20.283 0.1 . 977 83 83 VAL CG2 C 20.201 0.1 . 978 83 83 VAL N N 125.491 0.1 . 979 84 84 GLY H H 4.483 0.01 . 980 84 84 GLY HA2 H 2.981 0.01 . 981 84 84 GLY HA3 H 4.291 0.01 . 982 84 84 GLY C C 172.325 0.1 . 983 84 84 GLY CA C 43.176 0.1 . 984 84 84 GLY N N 104.306 0.1 . 985 85 85 ILE H H 8.396 0.01 . 986 85 85 ILE HA H 4.248 0.01 . 987 85 85 ILE HB H 1.459 0.01 . 988 85 85 ILE HG12 H 1.277 0.01 . 989 85 85 ILE HG13 H 1.750 0.01 . 990 85 85 ILE HG2 H 1.052 0.01 . 991 85 85 ILE HD1 H 1.011 0.01 . 992 85 85 ILE C C 175.355 0.1 . 993 85 85 ILE CA C 59.883 0.1 . 994 85 85 ILE CB C 40.020 0.1 . 995 85 85 ILE CG1 C 27.268 0.1 . 996 85 85 ILE CG2 C 18.800 0.1 . 997 85 85 ILE CD1 C 14.522 0.1 . 998 85 85 ILE N N 120.862 0.1 . 999 86 86 LYS H H 8.642 0.01 . 1000 86 86 LYS HA H 4.077 0.01 . 1001 86 86 LYS HB2 H 1.816 0.01 . 1002 86 86 LYS HB3 H 1.816 0.01 . 1003 86 86 LYS HG2 H 1.380 0.01 . 1004 86 86 LYS HG3 H 1.477 0.01 . 1005 86 86 LYS HD2 H 1.623 0.01 . 1006 86 86 LYS HD3 H 1.623 0.01 . 1007 86 86 LYS HE2 H 2.861 0.01 . 1008 86 86 LYS HE3 H 2.917 0.01 . 1009 86 86 LYS C C 178.697 0.1 . 1010 86 86 LYS CA C 58.815 0.1 . 1011 86 86 LYS CB C 32.740 0.1 . 1012 86 86 LYS CG C 24.736 0.1 . 1013 86 86 LYS CD C 28.627 0.1 . 1014 86 86 LYS CE C 42.189 0.1 . 1015 86 86 LYS N N 127.769 0.1 . 1016 87 87 LYS H H 8.448 0.01 . 1017 87 87 LYS HA H 4.355 0.01 . 1018 87 87 LYS HB2 H 1.791 0.01 . 1019 87 87 LYS HB3 H 1.915 0.01 . 1020 87 87 LYS HG2 H 1.512 0.01 . 1021 87 87 LYS HG3 H 1.645 0.01 . 1022 87 87 LYS HD2 H 1.748 0.01 . 1023 87 87 LYS HD3 H 1.748 0.01 . 1024 87 87 LYS HE2 H 3.035 0.01 . 1025 87 87 LYS HE3 H 3.035 0.01 . 1026 87 87 LYS C C 177.863 0.1 . 1027 87 87 LYS CA C 57.179 0.1 . 1028 87 87 LYS CB C 32.951 0.1 . 1029 87 87 LYS CG C 25.698 0.1 . 1030 87 87 LYS CD C 29.356 0.1 . 1031 87 87 LYS CE C 42.136 0.1 . 1032 87 87 LYS N N 120.477 0.1 . 1033 88 88 LYS H H 9.244 0.01 . 1034 88 88 LYS HA H 3.684 0.01 . 1035 88 88 LYS HB2 H 1.810 0.01 . 1036 88 88 LYS HB3 H 1.887 0.01 . 1037 88 88 LYS HG2 H 1.412 0.01 . 1038 88 88 LYS HG3 H 1.451 0.01 . 1039 88 88 LYS HD2 H 1.683 0.01 . 1040 88 88 LYS HD3 H 1.683 0.01 . 1041 88 88 LYS HE2 H 2.961 0.01 . 1042 88 88 LYS HE3 H 3.001 0.01 . 1043 88 88 LYS C C 178.046 0.1 . 1044 88 88 LYS CA C 60.682 0.1 . 1045 88 88 LYS CB C 32.483 0.1 . 1046 88 88 LYS CG C 25.162 0.1 . 1047 88 88 LYS CD C 29.593 0.1 . 1048 88 88 LYS CE C 42.006 0.1 . 1049 88 88 LYS N N 129.891 0.1 . 1050 89 89 GLU H H 9.538 0.01 . 1051 89 89 GLU HA H 4.010 0.01 . 1052 89 89 GLU HB2 H 2.021 0.01 . 1053 89 89 GLU HB3 H 2.021 0.01 . 1054 89 89 GLU HG2 H 2.350 0.01 . 1055 89 89 GLU HG3 H 2.429 0.01 . 1056 89 89 GLU C C 178.103 0.1 . 1057 89 89 GLU CA C 60.200 0.1 . 1058 89 89 GLU CB C 29.130 0.1 . 1059 89 89 GLU CG C 36.800 0.1 . 1060 89 89 GLU N N 118.237 0.1 . 1061 90 90 GLU H H 6.454 0.01 . 1062 90 90 GLU HA H 4.302 0.01 . 1063 90 90 GLU HB2 H 2.013 0.01 . 1064 90 90 GLU HB3 H 2.108 0.01 . 1065 90 90 GLU HG2 H 2.375 0.01 . 1066 90 90 GLU HG3 H 2.375 0.01 . 1067 90 90 GLU C C 178.990 0.1 . 1068 90 90 GLU CA C 58.680 0.1 . 1069 90 90 GLU CB C 30.441 0.1 . 1070 90 90 GLU CG C 37.289 0.1 . 1071 90 90 GLU N N 116.773 0.1 . 1072 91 91 ARG H H 7.528 0.01 . 1073 91 91 ARG HA H 3.849 0.01 . 1074 91 91 ARG HB2 H 1.934 0.01 . 1075 91 91 ARG HB3 H 2.202 0.01 . 1076 91 91 ARG HG2 H 1.320 0.01 . 1077 91 91 ARG HG3 H 1.804 0.01 . 1078 91 91 ARG HD2 H 3.288 0.01 . 1079 91 91 ARG HD3 H 3.371 0.01 . 1080 91 91 ARG HE H 6.317 0.01 . 1081 91 91 ARG C C 177.686 0.1 . 1082 91 91 ARG CA C 61.567 0.1 . 1083 91 91 ARG CB C 31.709 0.1 . 1084 91 91 ARG CG C 30.772 0.1 . 1085 91 91 ARG CD C 44.248 0.1 . 1086 91 91 ARG N N 117.576 0.1 . 1087 91 91 ARG NE N 119.999 0.1 . 1088 92 92 ALA H H 8.747 0.01 . 1089 92 92 ALA HA H 4.063 0.01 . 1090 92 92 ALA HB H 1.534 0.01 . 1091 92 92 ALA C C 181.253 0.1 . 1092 92 92 ALA CA C 55.699 0.1 . 1093 92 92 ALA CB C 18.133 0.1 . 1094 92 92 ALA N N 120.257 0.1 . 1095 93 93 ASP H H 8.269 0.01 . 1096 93 93 ASP HA H 4.310 0.01 . 1097 93 93 ASP HB2 H 2.696 0.01 . 1098 93 93 ASP HB3 H 2.696 0.01 . 1099 93 93 ASP C C 177.882 0.1 . 1100 93 93 ASP CA C 58.505 0.1 . 1101 93 93 ASP CB C 39.934 0.1 . 1102 93 93 ASP N N 122.207 0.1 . 1103 94 94 LEU H H 8.266 0.01 . 1104 94 94 LEU HA H 4.308 0.01 . 1105 94 94 LEU HB2 H 1.834 0.01 . 1106 94 94 LEU HB3 H 2.377 0.01 . 1107 94 94 LEU HG H 1.878 0.01 . 1108 94 94 LEU HD1 H 1.549 0.01 . 1109 94 94 LEU HD2 H 1.492 0.01 . 1110 94 94 LEU C C 178.659 0.1 . 1111 94 94 LEU CA C 58.589 0.1 . 1112 94 94 LEU CB C 41.910 0.1 . 1113 94 94 LEU CG C 28.090 0.1 . 1114 94 94 LEU CD1 C 24.462 0.1 . 1115 94 94 LEU CD2 C 29.060 0.1 . 1116 94 94 LEU N N 121.351 0.1 . 1117 95 95 ILE H H 9.064 0.01 . 1118 95 95 ILE HA H 3.712 0.01 . 1119 95 95 ILE HB H 2.063 0.01 . 1120 95 95 ILE HG12 H 1.042 0.01 . 1121 95 95 ILE HG13 H 2.010 0.01 . 1122 95 95 ILE HG2 H 1.230 0.01 . 1123 95 95 ILE HD1 H 0.984 0.01 . 1124 95 95 ILE C C 176.547 0.1 . 1125 95 95 ILE CA C 66.692 0.1 . 1126 95 95 ILE CB C 38.110 0.1 . 1127 95 95 ILE CG1 C 32.242 0.1 . 1128 95 95 ILE CG2 C 18.246 0.1 . 1129 95 95 ILE CD1 C 14.751 0.1 . 1130 95 95 ILE N N 120.284 0.1 . 1131 96 96 ALA H H 8.075 0.01 . 1132 96 96 ALA HA H 4.125 0.01 . 1133 96 96 ALA HB H 1.425 0.01 . 1134 96 96 ALA C C 180.941 0.1 . 1135 96 96 ALA CA C 55.283 0.1 . 1136 96 96 ALA CB C 17.459 0.1 . 1137 96 96 ALA N N 123.111 0.1 . 1138 97 97 TYR H H 8.166 0.01 . 1139 97 97 TYR HA H 4.252 0.01 . 1140 97 97 TYR HB2 H 3.137 0.01 . 1141 97 97 TYR HB3 H 3.673 0.01 . 1142 97 97 TYR HD1 H 7.141 0.01 . 1143 97 97 TYR HD2 H 6.588 0.01 . 1144 97 97 TYR HE1 H 6.716 0.01 . 1145 97 97 TYR HE2 H 5.562 0.01 . 1146 97 97 TYR C C 176.499 0.1 . 1147 97 97 TYR CA C 61.833 0.1 . 1148 97 97 TYR CB C 37.314 0.1 . 1149 97 97 TYR CD1 C 133.054 0.1 . 1150 97 97 TYR CD2 C 132.700 0.1 . 1151 97 97 TYR CE1 C 118.555 0.1 . 1152 97 97 TYR CE2 C 116.974 0.1 . 1153 97 97 TYR N N 118.343 0.1 . 1154 98 98 LEU H H 9.090 0.01 . 1155 98 98 LEU HA H 3.425 0.01 . 1156 98 98 LEU HB2 H 1.399 0.01 . 1157 98 98 LEU HB3 H 2.313 0.01 . 1158 98 98 LEU HG H 2.188 0.01 . 1159 98 98 LEU HD1 H 1.114 0.01 . 1160 98 98 LEU HD2 H 0.673 0.01 . 1161 98 98 LEU C C 179.282 0.1 . 1162 98 98 LEU CA C 57.932 0.1 . 1163 98 98 LEU CB C 42.142 0.1 . 1164 98 98 LEU CG C 26.614 0.1 . 1165 98 98 LEU CD1 C 26.038 0.1 . 1166 98 98 LEU CD2 C 23.020 0.1 . 1167 98 98 LEU N N 119.402 0.1 . 1168 99 99 LYS H H 8.993 0.01 . 1169 99 99 LYS HA H 2.532 0.01 . 1170 99 99 LYS HB2 H 1.312 0.01 . 1171 99 99 LYS HB3 H 1.575 0.01 . 1172 99 99 LYS HG2 H 0.335 0.01 . 1173 99 99 LYS HG3 H 0.817 0.01 . 1174 99 99 LYS HD2 H 1.300 0.01 . 1175 99 99 LYS HD3 H 1.362 0.01 . 1176 99 99 LYS HE2 H 2.755 0.01 . 1177 99 99 LYS HE3 H 2.755 0.01 . 1178 99 99 LYS C C 176.930 0.1 . 1179 99 99 LYS CA C 59.470 0.1 . 1180 99 99 LYS CB C 32.253 0.1 . 1181 99 99 LYS CG C 24.879 0.1 . 1182 99 99 LYS CD C 29.603 0.1 . 1183 99 99 LYS CE C 42.022 0.1 . 1184 99 99 LYS N N 123.885 0.1 . 1185 100 100 LYS H H 6.812 0.01 . 1186 100 100 LYS HA H 4.057 0.01 . 1187 100 100 LYS HB2 H 1.751 0.01 . 1188 100 100 LYS HB3 H 1.751 0.01 . 1189 100 100 LYS HG2 H 1.219 0.01 . 1190 100 100 LYS HG3 H 1.363 0.01 . 1191 100 100 LYS HD2 H 1.589 0.01 . 1192 100 100 LYS HD3 H 1.693 0.01 . 1193 100 100 LYS HE2 H 3.000 0.01 . 1194 100 100 LYS HE3 H 3.000 0.01 . 1195 100 100 LYS C C 178.663 0.1 . 1196 100 100 LYS CA C 58.069 0.1 . 1197 100 100 LYS CB C 33.526 0.1 . 1198 100 100 LYS CG C 24.580 0.1 . 1199 100 100 LYS CD C 29.752 0.1 . 1200 100 100 LYS CE C 42.081 0.1 . 1201 100 100 LYS N N 117.012 0.1 . 1202 101 101 ALA H H 8.628 0.01 . 1203 101 101 ALA HA H 3.885 0.01 . 1204 101 101 ALA HB H 0.562 0.01 . 1205 101 101 ALA C C 179.767 0.1 . 1206 101 101 ALA CA C 54.781 0.1 . 1207 101 101 ALA CB C 18.807 0.1 . 1208 101 101 ALA N N 119.741 0.1 . 1209 102 102 THR H H 7.854 0.01 . 1210 102 102 THR HA H 4.288 0.01 . 1211 102 102 THR HB H 4.703 0.01 . 1212 102 102 THR HG2 H 0.997 0.01 . 1213 102 102 THR C C 173.132 0.1 . 1214 102 102 THR CA C 62.261 0.1 . 1215 102 102 THR CB C 69.637 0.1 . 1216 102 102 THR CG2 C 22.316 0.1 . 1217 102 102 THR N N 102.134 0.1 . 1218 103 103 ASN H H 7.061 0.01 . 1219 103 103 ASN HA H 4.867 0.01 . 1220 103 103 ASN HB2 H 2.506 0.01 . 1221 103 103 ASN HB3 H 2.804 0.01 . 1222 103 103 ASN HD21 H 7.887 0.01 . 1223 103 103 ASN HD22 H 6.470 0.01 . 1224 103 103 ASN C C 173.953 0.1 . 1225 103 103 ASN CA C 52.692 0.1 . 1226 103 103 ASN CB C 41.715 0.1 . 1227 103 103 ASN CG C 177.707 0.1 . 1228 103 103 ASN N N 118.455 0.1 . 1229 103 103 ASN ND2 N 114.174 0.1 . 1230 104 104 GLU H H 7.292 0.01 . 1231 104 104 GLU HA H 4.223 0.01 . 1232 104 104 GLU HB2 H 1.942 0.01 . 1233 104 104 GLU HB3 H 2.000 0.01 . 1234 104 104 GLU HG2 H 2.282 0.01 . 1235 104 104 GLU HG3 H 2.282 0.01 . 1236 104 104 GLU CA C 58.040 0.1 . 1237 104 104 GLU CB C 31.300 0.1 . 1238 104 104 GLU CG C 36.348 0.1 . 1239 104 104 GLU N N 124.958 0.1 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _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 1 500 1 HEC HAA1 H 3.684 0.01 . 2 500 1 HEC HAA2 H -3.280 0.01 . 3 500 1 HEC HAB H 5.236 0.01 . 4 500 1 HEC HAC H 6.383 0.01 . 5 500 1 HEC HBA1 H 2.712 0.01 . 6 500 1 HEC HBA2 H 3.223 0.01 . 7 500 1 HEC HBD1 H 3.974 0.01 . 8 500 1 HEC HBD2 H 2.655 0.01 . 9 500 1 HEC HHB H 9.033 0.01 . 10 500 1 HEC HHC H 9.323 0.01 . 11 500 1 HEC HHD H 9.630 0.01 . 12 500 1 HEC HBB1 H 1.492 0.01 . 13 500 1 HEC HBB2 H 1.492 0.01 . 14 500 1 HEC HBB3 H 1.492 0.01 . 15 500 1 HEC HBC1 H 2.584 0.01 . 16 500 1 HEC HBC2 H 2.584 0.01 . 17 500 1 HEC HBC3 H 2.584 0.01 . 18 500 1 HEC HMA1 H 2.165 0.01 . 19 500 1 HEC HMA2 H 2.165 0.01 . 20 500 1 HEC HMA3 H 2.165 0.01 . 21 500 1 HEC HMB1 H 3.497 0.01 . 22 500 1 HEC HMB2 H 3.497 0.01 . 23 500 1 HEC HMB3 H 3.497 0.01 . 24 500 1 HEC HMC1 H 3.857 0.01 . 25 500 1 HEC HMC2 H 3.857 0.01 . 26 500 1 HEC HMC3 H 3.857 0.01 . 27 500 1 HEC HMD1 H 3.503 0.01 . 28 500 1 HEC HMD2 H 3.503 0.01 . 29 500 1 HEC HMD3 H 3.503 0.01 . stop_ save_