data_25908 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of oxidized human cytochrome c ; _BMRB_accession_number 25908 _BMRB_flat_file_name bmr25908.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" 676 "13C chemical shifts" 465 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25907 'reduced 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 'oxidized 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_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' 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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _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_2D_1H-13C_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $sample_1 save_ save_HbCbCgCdHd_18 _Saveframe_category NMR_applied_experiment _Experiment_name HbCbCgCdHd _Sample_label $sample_1 save_ save_HbCbCgCdCeHe_19 _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' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '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 3.650 0.01 . 2 1 1 GLY HA3 H 3.242 0.01 . 3 1 1 GLY C C 168.668 0.1 . 4 1 1 GLY CA C 43.254 0.1 . 5 2 2 ASP H H 9.459 0.01 . 6 2 2 ASP HA H 4.772 0.01 . 7 2 2 ASP HB2 H 2.360 0.01 . 8 2 2 ASP HB3 H 2.713 0.01 . 9 2 2 ASP C C 175.821 0.1 . 10 2 2 ASP CA C 53.074 0.1 . 11 2 2 ASP CB C 42.661 0.1 . 12 2 2 ASP N N 124.732 0.1 . 13 3 3 VAL H H 8.543 0.01 . 14 3 3 VAL HA H 3.512 0.01 . 15 3 3 VAL HB H 2.130 0.01 . 16 3 3 VAL HG1 H 1.024 0.01 . 17 3 3 VAL HG2 H 0.989 0.01 . 18 3 3 VAL C C 177.452 0.1 . 19 3 3 VAL CA C 66.240 0.1 . 20 3 3 VAL CB C 32.235 0.1 . 21 3 3 VAL CG1 C 22.062 0.1 . 22 3 3 VAL CG2 C 21.905 0.1 . 23 3 3 VAL N N 123.829 0.1 . 24 4 4 GLU H H 8.093 0.01 . 25 4 4 GLU HA H 4.065 0.01 . 26 4 4 GLU HB2 H 2.061 0.01 . 27 4 4 GLU HB3 H 2.099 0.01 . 28 4 4 GLU HG2 H 2.263 0.01 . 29 4 4 GLU HG3 H 2.319 0.01 . 30 4 4 GLU C C 180.225 0.1 . 31 4 4 GLU CA C 59.202 0.1 . 32 4 4 GLU CB C 28.791 0.1 . 33 4 4 GLU CG C 36.248 0.1 . 34 4 4 GLU N N 120.429 0.1 . 35 5 5 LYS H H 8.084 0.01 . 36 5 5 LYS HA H 3.878 0.01 . 37 5 5 LYS HB2 H 1.649 0.01 . 38 5 5 LYS HB3 H 1.649 0.01 . 39 5 5 LYS HG2 H 1.275 0.01 . 40 5 5 LYS HG3 H 1.438 0.01 . 41 5 5 LYS HD2 H 1.599 0.01 . 42 5 5 LYS HD3 H 1.599 0.01 . 43 5 5 LYS HE2 H 2.878 0.01 . 44 5 5 LYS HE3 H 2.878 0.01 . 45 5 5 LYS C C 180.549 0.1 . 46 5 5 LYS CA C 59.760 0.1 . 47 5 5 LYS CB C 32.629 0.1 . 48 5 5 LYS CG C 26.180 0.1 . 49 5 5 LYS CD C 29.301 0.1 . 50 5 5 LYS CE C 41.988 0.1 . 51 5 5 LYS N N 121.158 0.1 . 52 6 6 GLY H H 8.643 0.01 . 53 6 6 GLY HA2 H 3.925 0.01 . 54 6 6 GLY HA3 H 3.241 0.01 . 55 6 6 GLY C C 174.150 0.1 . 56 6 6 GLY CA C 46.632 0.1 . 57 6 6 GLY N N 107.146 0.1 . 58 7 7 LYS H H 8.013 0.01 . 59 7 7 LYS HA H 2.223 0.01 . 60 7 7 LYS HB2 H 1.405 0.01 . 61 7 7 LYS HB3 H 1.759 0.01 . 62 7 7 LYS HG2 H 0.914 0.01 . 63 7 7 LYS HG3 H 1.134 0.01 . 64 7 7 LYS HD2 H 1.702 0.01 . 65 7 7 LYS HD3 H 1.702 0.01 . 66 7 7 LYS HE2 H 2.991 0.01 . 67 7 7 LYS HE3 H 2.991 0.01 . 68 7 7 LYS C C 177.668 0.1 . 69 7 7 LYS CA C 59.320 0.1 . 70 7 7 LYS CB C 32.376 0.1 . 71 7 7 LYS CG C 24.409 0.1 . 72 7 7 LYS CD C 29.704 0.1 . 73 7 7 LYS CE C 42.172 0.1 . 74 7 7 LYS N N 124.244 0.1 . 75 8 8 LYS H H 6.948 0.01 . 76 8 8 LYS HA H 3.862 0.01 . 77 8 8 LYS HB2 H 1.848 0.01 . 78 8 8 LYS HB3 H 1.848 0.01 . 79 8 8 LYS HG2 H 1.367 0.01 . 80 8 8 LYS HG3 H 1.550 0.01 . 81 8 8 LYS HD2 H 1.596 0.01 . 82 8 8 LYS HD3 H 1.596 0.01 . 83 8 8 LYS HE2 H 2.926 0.01 . 84 8 8 LYS HE3 H 2.926 0.01 . 85 8 8 LYS C C 179.249 0.1 . 86 8 8 LYS CA C 59.776 0.1 . 87 8 8 LYS CB C 31.983 0.1 . 88 8 8 LYS CG C 25.425 0.1 . 89 8 8 LYS CD C 29.250 0.1 . 90 8 8 LYS CE C 42.109 0.1 . 91 8 8 LYS N N 117.162 0.1 . 92 9 9 ILE H H 7.571 0.01 . 93 9 9 ILE HA H 3.443 0.01 . 94 9 9 ILE HB H 1.610 0.01 . 95 9 9 ILE HG12 H 0.892 0.01 . 96 9 9 ILE HG13 H 1.579 0.01 . 97 9 9 ILE HG2 H 0.386 0.01 . 98 9 9 ILE HD1 H 0.716 0.01 . 99 9 9 ILE C C 176.967 0.1 . 100 9 9 ILE CA C 64.901 0.1 . 101 9 9 ILE CB C 37.461 0.1 . 102 9 9 ILE CG1 C 28.007 0.1 . 103 9 9 ILE CG2 C 18.193 0.1 . 104 9 9 ILE CD1 C 14.187 0.1 . 105 9 9 ILE N N 119.078 0.1 . 106 10 10 PHE H H 8.464 0.01 . 107 10 10 PHE HA H 3.450 0.01 . 108 10 10 PHE HB2 H 2.762 0.01 . 109 10 10 PHE HB3 H 3.144 0.01 . 110 10 10 PHE HD1 H 6.918 0.01 . 111 10 10 PHE HD2 H 7.464 0.01 . 112 10 10 PHE HE1 H 8.250 0.01 . 113 10 10 PHE HE2 H 7.704 0.01 . 114 10 10 PHE HZ H 8.689 0.01 . 115 10 10 PHE C C 179.019 0.1 . 116 10 10 PHE CA C 62.577 0.1 . 117 10 10 PHE CB C 39.612 0.1 . 118 10 10 PHE CD1 C 131.099 0.1 . 119 10 10 PHE CD2 C 133.952 0.1 . 120 10 10 PHE CE1 C 132.758 0.1 . 121 10 10 PHE CE2 C 131.257 0.1 . 122 10 10 PHE CZ C 131.711 0.1 . 123 10 10 PHE N N 120.632 0.1 . 124 11 11 ILE H H 9.008 0.01 . 125 11 11 ILE HA H 3.714 0.01 . 126 11 11 ILE HB H 2.020 0.01 . 127 11 11 ILE HG12 H 1.530 0.01 . 128 11 11 ILE HG13 H 2.028 0.01 . 129 11 11 ILE HG2 H 1.035 0.01 . 130 11 11 ILE HD1 H 1.015 0.01 . 131 11 11 ILE C C 179.102 0.1 . 132 11 11 ILE CA C 65.925 0.1 . 133 11 11 ILE CB C 38.001 0.1 . 134 11 11 ILE CG1 C 29.230 0.1 . 135 11 11 ILE CG2 C 16.840 0.1 . 136 11 11 ILE CD1 C 13.227 0.1 . 137 11 11 ILE N N 121.812 0.1 . 138 12 12 MET H H 8.034 0.01 . 139 12 12 MET HA H 4.239 0.01 . 140 12 12 MET HB2 H 1.983 0.01 . 141 12 12 MET HB3 H 2.106 0.01 . 142 12 12 MET HG2 H 2.511 0.01 . 143 12 12 MET HG3 H 2.684 0.01 . 144 12 12 MET HE H 2.026 0.01 . 145 12 12 MET C C 178.041 0.1 . 146 12 12 MET CA C 58.628 0.1 . 147 12 12 MET CB C 33.739 0.1 . 148 12 12 MET CG C 31.706 0.1 . 149 12 12 MET CE C 16.566 0.1 . 150 12 12 MET N N 117.324 0.1 . 151 13 13 LYS H H 8.586 0.01 . 152 13 13 LYS HA H 4.364 0.01 . 153 13 13 LYS HB2 H 0.861 0.01 . 154 13 13 LYS HB3 H 1.205 0.01 . 155 13 13 LYS HG2 H 1.123 0.01 . 156 13 13 LYS HG3 H 1.123 0.01 . 157 13 13 LYS HD2 H 1.095 0.01 . 158 13 13 LYS HD3 H 1.272 0.01 . 159 13 13 LYS HE2 H 2.715 0.01 . 160 13 13 LYS HE3 H 2.715 0.01 . 161 13 13 LYS C C 176.828 0.1 . 162 13 13 LYS CA C 56.786 0.1 . 163 13 13 LYS CB C 34.410 0.1 . 164 13 13 LYS CG C 26.124 0.1 . 165 13 13 LYS CD C 29.196 0.1 . 166 13 13 LYS CE C 42.096 0.1 . 167 13 13 LYS N N 112.586 0.1 . 168 14 14 CYS H H 7.949 0.01 . 169 14 14 CYS HA H 4.519 0.01 . 170 14 14 CYS HB2 H 2.941 0.01 . 171 14 14 CYS HB3 H 1.786 0.01 . 172 14 14 CYS C C 179.223 0.1 . 173 14 14 CYS CA C 54.588 0.1 . 174 14 14 CYS CB C 37.593 0.1 . 175 14 14 CYS N N 114.473 0.1 . 176 15 15 SER H H 8.093 0.01 . 177 15 15 SER HA H 5.882 0.01 . 178 15 15 SER HB2 H 4.483 0.01 . 179 15 15 SER HB3 H 4.896 0.01 . 180 15 15 SER C C 175.921 0.1 . 181 15 15 SER CA C 62.526 0.1 . 182 15 15 SER CB C 63.618 0.1 . 183 15 15 SER N N 116.439 0.1 . 184 16 16 GLN H H 10.050 0.01 . 185 16 16 GLN HA H 4.752 0.01 . 186 16 16 GLN HB2 H 2.434 0.01 . 187 16 16 GLN HB3 H 2.631 0.01 . 188 16 16 GLN HG2 H 2.828 0.01 . 189 16 16 GLN HG3 H 2.899 0.01 . 190 16 16 GLN HE21 H 7.580 0.01 . 191 16 16 GLN HE22 H 6.855 0.01 . 192 16 16 GLN C C 178.097 0.1 . 193 16 16 GLN CA C 59.355 0.1 . 194 16 16 GLN CB C 28.681 0.1 . 195 16 16 GLN CG C 34.128 0.1 . 196 16 16 GLN CD C 180.294 0.1 . 197 16 16 GLN N N 122.753 0.1 . 198 16 16 GLN NE2 N 111.176 0.1 . 199 17 17 CYS H H 9.490 0.01 . 200 17 17 CYS HA H 5.913 0.01 . 201 17 17 CYS HB2 H 6.792 0.01 . 202 17 17 CYS HB3 H 1.908 0.01 . 203 17 17 CYS C C 175.944 0.1 . 204 17 17 CYS CA C 57.994 0.1 . 205 17 17 CYS CB C 36.043 0.1 . 206 17 17 CYS N N 113.526 0.1 . 207 18 18 HIS H H 10.831 0.01 . 208 18 18 HIS HA H 9.087 0.01 . 209 18 18 HIS HB2 H -2.168 0.01 . 210 18 18 HIS HB3 H 8.919 0.01 . 211 18 18 HIS C C 177.107 0.1 . 212 18 18 HIS CA C 76.718 0.1 . 213 18 18 HIS CB C 27.171 0.1 . 214 18 18 HIS N N 118.372 0.1 . 215 19 19 THR H H 10.547 0.01 . 216 19 19 THR HA H 6.248 0.01 . 217 19 19 THR HB H 5.547 0.01 . 218 19 19 THR HG2 H 2.216 0.01 . 219 19 19 THR C C 176.141 0.1 . 220 19 19 THR CA C 60.900 0.1 . 221 19 19 THR CB C 72.755 0.1 . 222 19 19 THR CG2 C 22.783 0.1 . 223 19 19 THR N N 113.647 0.1 . 224 20 20 VAL H H 8.908 0.01 . 225 20 20 VAL HA H 4.995 0.01 . 226 20 20 VAL HB H 2.207 0.01 . 227 20 20 VAL HG1 H 0.945 0.01 . 228 20 20 VAL HG2 H 1.017 0.01 . 229 20 20 VAL CA C 62.270 0.1 . 230 20 20 VAL CB C 34.662 0.1 . 231 20 20 VAL CG1 C 23.258 0.1 . 232 20 20 VAL CG2 C 18.954 0.1 . 233 20 20 VAL N N 111.993 0.1 . 234 21 21 GLU H H 9.398 0.01 . 235 21 21 GLU HA H 4.622 0.01 . 236 21 21 GLU HB2 H 2.222 0.01 . 237 21 21 GLU HB3 H 2.222 0.01 . 238 21 21 GLU HG2 H 2.541 0.01 . 239 21 21 GLU HG3 H 2.541 0.01 . 240 21 21 GLU C C 178.210 0.1 . 241 21 21 GLU CA C 57.253 0.1 . 242 21 21 GLU CB C 30.433 0.1 . 243 21 21 GLU CG C 36.421 0.1 . 244 22 22 LYS H H 9.055 0.01 . 245 22 22 LYS HA H 3.358 0.01 . 246 22 22 LYS HB2 H 0.707 0.01 . 247 22 22 LYS HB3 H 1.475 0.01 . 248 22 22 LYS HG2 H 0.947 0.01 . 249 22 22 LYS HG3 H 1.118 0.01 . 250 22 22 LYS HD2 H 1.567 0.01 . 251 22 22 LYS HD3 H 1.567 0.01 . 252 22 22 LYS HE2 H 2.936 0.01 . 253 22 22 LYS HE3 H 2.936 0.01 . 254 22 22 LYS C C 178.120 0.1 . 255 22 22 LYS CA C 58.460 0.1 . 256 22 22 LYS CB C 31.439 0.1 . 257 22 22 LYS CG C 24.560 0.1 . 258 22 22 LYS CD C 29.377 0.1 . 259 22 22 LYS CE C 42.026 0.1 . 260 22 22 LYS N N 126.825 0.1 . 261 23 23 GLY H H 9.391 0.01 . 262 23 23 GLY HA2 H 4.063 0.01 . 263 23 23 GLY HA3 H 3.736 0.01 . 264 23 23 GLY C C 175.079 0.1 . 265 23 23 GLY CA C 45.431 0.1 . 266 23 23 GLY N N 117.704 0.1 . 267 24 24 GLY H H 8.297 0.01 . 268 24 24 GLY HA2 H 4.229 0.01 . 269 24 24 GLY HA3 H 3.699 0.01 . 270 24 24 GLY C C 172.870 0.1 . 271 24 24 GLY CA C 44.903 0.1 . 272 24 24 GLY N N 107.869 0.1 . 273 25 25 LYS H H 8.796 0.01 . 274 25 25 LYS HA H 4.236 0.01 . 275 25 25 LYS HB2 H 1.886 0.01 . 276 25 25 LYS HB3 H 2.027 0.01 . 277 25 25 LYS HG2 H 1.608 0.01 . 278 25 25 LYS HG3 H 1.663 0.01 . 279 25 25 LYS HD2 H 1.616 0.01 . 280 25 25 LYS HD3 H 1.795 0.01 . 281 25 25 LYS HE2 H 3.102 0.01 . 282 25 25 LYS HE3 H 3.102 0.01 . 283 25 25 LYS C C 179.534 0.1 . 284 25 25 LYS CA C 56.233 0.1 . 285 25 25 LYS CB C 33.575 0.1 . 286 25 25 LYS CG C 24.871 0.1 . 287 25 25 LYS CD C 29.229 0.1 . 288 25 25 LYS CE C 42.190 0.1 . 289 25 25 LYS N N 118.938 0.1 . 290 26 26 HIS H H 8.832 0.01 . 291 26 26 HIS HA H 5.038 0.01 . 292 26 26 HIS HB2 H 2.726 0.01 . 293 26 26 HIS HB3 H 3.074 0.01 . 294 26 26 HIS HD2 H 6.958 0.01 . 295 26 26 HIS HE1 H 7.621 0.01 . 296 26 26 HIS C C 175.836 0.1 . 297 26 26 HIS CA C 56.404 0.1 . 298 26 26 HIS CB C 30.930 0.1 . 299 26 26 HIS CD2 C 118.695 0.1 . 300 26 26 HIS CE1 C 138.129 0.1 . 301 26 26 HIS N N 122.119 0.1 . 302 27 27 LYS H H 8.156 0.01 . 303 27 27 LYS HA H 4.697 0.01 . 304 27 27 LYS HB2 H 2.082 0.01 . 305 27 27 LYS HB3 H 2.447 0.01 . 306 27 27 LYS HG2 H 1.699 0.01 . 307 27 27 LYS HG3 H 2.028 0.01 . 308 27 27 LYS HD2 H 2.195 0.01 . 309 27 27 LYS HD3 H 2.331 0.01 . 310 27 27 LYS HE2 H 3.431 0.01 . 311 27 27 LYS HE3 H 3.504 0.01 . 312 27 27 LYS CA C 55.342 0.1 . 313 27 27 LYS CB C 32.280 0.1 . 314 27 27 LYS CG C 25.311 0.1 . 315 27 27 LYS CD C 30.577 0.1 . 316 27 27 LYS CE C 42.535 0.1 . 317 27 27 LYS N N 126.150 0.1 . 318 28 28 THR HA H 3.089 0.01 . 319 28 28 THR HB H 2.955 0.01 . 320 28 28 THR HG2 H -0.091 0.01 . 321 28 28 THR C C 173.617 0.1 . 322 28 28 THR CA C 66.214 0.1 . 323 28 28 THR CB C 68.813 0.1 . 324 28 28 THR CG2 C 20.848 0.1 . 325 29 29 GLY H H 7.232 0.01 . 326 29 29 GLY HA2 H -0.923 0.01 . 327 29 29 GLY HA3 H -3.936 0.01 . 328 29 29 GLY CA C 37.450 0.1 . 329 29 29 GLY N N 103.640 0.1 . 330 30 30 PRO HA H 3.746 0.01 . 331 30 30 PRO HB2 H 1.413 0.01 . 332 30 30 PRO HB3 H -0.292 0.01 . 333 30 30 PRO HG2 H -0.877 0.01 . 334 30 30 PRO HG3 H -0.243 0.01 . 335 30 30 PRO HD2 H -1.785 0.01 . 336 30 30 PRO HD3 H -5.989 0.01 . 337 30 30 PRO C C 178.099 0.1 . 338 30 30 PRO CA C 60.400 0.1 . 339 30 30 PRO CB C 29.715 0.1 . 340 30 30 PRO CG C 24.108 0.1 . 341 30 30 PRO CD C 47.638 0.1 . 342 31 31 ASN H H 11.702 0.01 . 343 31 31 ASN HA H 5.965 0.01 . 344 31 31 ASN HB2 H 2.557 0.01 . 345 31 31 ASN HB3 H 2.920 0.01 . 346 31 31 ASN HD21 H 8.947 0.01 . 347 31 31 ASN HD22 H 8.129 0.01 . 348 31 31 ASN C C 177.113 0.1 . 349 31 31 ASN CA C 56.214 0.1 . 350 31 31 ASN CB C 41.236 0.1 . 351 31 31 ASN CG C 177.928 0.1 . 352 31 31 ASN N N 127.523 0.1 . 353 31 31 ASN ND2 N 115.385 0.1 . 354 32 32 LEU H H 9.564 0.01 . 355 32 32 LEU HA H 5.010 0.01 . 356 32 32 LEU HB2 H 2.327 0.01 . 357 32 32 LEU HB3 H 2.570 0.01 . 358 32 32 LEU HD1 H 2.039 0.01 . 359 32 32 LEU HD2 H 1.637 0.01 . 360 32 32 LEU C C 175.527 0.1 . 361 32 32 LEU CA C 54.445 0.1 . 362 32 32 LEU CB C 44.449 0.1 . 363 32 32 LEU CD1 C 27.009 0.1 . 364 32 32 LEU CD2 C 22.116 0.1 . 365 32 32 LEU N N 122.133 0.1 . 366 33 33 HIS H H 8.108 0.01 . 367 33 33 HIS HA H 4.091 0.01 . 368 33 33 HIS HB2 H 3.166 0.01 . 369 33 33 HIS HB3 H 3.347 0.01 . 370 33 33 HIS HE1 H 7.950 0.01 . 371 33 33 HIS C C 177.832 0.1 . 372 33 33 HIS CA C 61.595 0.1 . 373 33 33 HIS CB C 29.907 0.1 . 374 33 33 HIS CE1 C 137.736 0.1 . 375 33 33 HIS N N 120.239 0.1 . 376 34 34 GLY H H 8.983 0.01 . 377 34 34 GLY HA2 H 3.996 0.01 . 378 34 34 GLY HA3 H 3.789 0.01 . 379 34 34 GLY C C 174.270 0.1 . 380 34 34 GLY CA C 46.048 0.1 . 381 34 34 GLY N N 115.082 0.1 . 382 35 35 LEU H H 7.108 0.01 . 383 35 35 LEU HA H 3.594 0.01 . 384 35 35 LEU HB2 H 1.432 0.01 . 385 35 35 LEU HB3 H 2.179 0.01 . 386 35 35 LEU HG H 1.056 0.01 . 387 35 35 LEU HD1 H 0.405 0.01 . 388 35 35 LEU HD2 H 0.086 0.01 . 389 35 35 LEU C C 177.157 0.1 . 390 35 35 LEU CA C 58.097 0.1 . 391 35 35 LEU CB C 44.362 0.1 . 392 35 35 LEU CG C 25.832 0.1 . 393 35 35 LEU CD1 C 25.096 0.1 . 394 35 35 LEU CD2 C 26.704 0.1 . 395 35 35 LEU N N 117.181 0.1 . 396 36 36 PHE H H 8.684 0.01 . 397 36 36 PHE HA H 3.667 0.01 . 398 36 36 PHE HB2 H 2.719 0.01 . 399 36 36 PHE HB3 H 3.233 0.01 . 400 36 36 PHE HD1 H 7.244 0.01 . 401 36 36 PHE HD2 H 7.244 0.01 . 402 36 36 PHE HE1 H 6.581 0.01 . 403 36 36 PHE HE2 H 6.581 0.01 . 404 36 36 PHE HZ H 6.713 0.01 . 405 36 36 PHE C C 177.528 0.1 . 406 36 36 PHE CA C 60.341 0.1 . 407 36 36 PHE CB C 37.049 0.1 . 408 36 36 PHE CD2 C 131.570 0.1 . 409 36 36 PHE CE2 C 129.419 0.1 . 410 36 36 PHE CZ C 128.598 0.1 . 411 36 36 PHE N N 112.628 0.1 . 412 37 37 GLY H H 8.925 0.01 . 413 37 37 GLY HA2 H 4.361 0.01 . 414 37 37 GLY HA3 H 3.442 0.01 . 415 37 37 GLY C C 173.006 0.1 . 416 37 37 GLY CA C 45.010 0.1 . 417 37 37 GLY N N 111.117 0.1 . 418 38 38 ARG H H 8.122 0.01 . 419 38 38 ARG HA H 4.586 0.01 . 420 38 38 ARG HB2 H 1.838 0.01 . 421 38 38 ARG HB3 H 2.097 0.01 . 422 38 38 ARG HG2 H 1.862 0.01 . 423 38 38 ARG HG3 H 2.095 0.01 . 424 38 38 ARG HD2 H 3.173 0.01 . 425 38 38 ARG HD3 H 3.173 0.01 . 426 38 38 ARG HE H 7.461 0.01 . 427 38 38 ARG HH11 H 6.729 0.01 . 428 38 38 ARG C C 174.822 0.1 . 429 38 38 ARG CA C 55.078 0.1 . 430 38 38 ARG CB C 33.471 0.1 . 431 38 38 ARG CG C 26.899 0.1 . 432 38 38 ARG CD C 44.928 0.1 . 433 38 38 ARG CZ C 184.485 0.1 . 434 38 38 ARG N N 123.532 0.1 . 435 38 38 ARG NE N 121.324 0.1 . 436 39 39 LYS H H 8.105 0.01 . 437 39 39 LYS HA H 4.825 0.01 . 438 39 39 LYS HB2 H 1.531 0.01 . 439 39 39 LYS HB3 H 1.645 0.01 . 440 39 39 LYS HG2 H 1.341 0.01 . 441 39 39 LYS HG3 H 1.407 0.01 . 442 39 39 LYS HD2 H 1.527 0.01 . 443 39 39 LYS HD3 H 1.527 0.01 . 444 39 39 LYS HE2 H 2.852 0.01 . 445 39 39 LYS HE3 H 2.852 0.01 . 446 39 39 LYS C C 177.202 0.1 . 447 39 39 LYS CA C 55.868 0.1 . 448 39 39 LYS CB C 33.803 0.1 . 449 39 39 LYS CG C 25.766 0.1 . 450 39 39 LYS CD C 29.534 0.1 . 451 39 39 LYS CE C 41.877 0.1 . 452 39 39 LYS N N 122.237 0.1 . 453 40 40 THR H H 7.570 0.01 . 454 40 40 THR HA H 4.143 0.01 . 455 40 40 THR HB H 4.445 0.01 . 456 40 40 THR HG1 H 3.995 0.01 . 457 40 40 THR HG2 H 0.815 0.01 . 458 40 40 THR C C 176.658 0.1 . 459 40 40 THR CA C 61.563 0.1 . 460 40 40 THR CB C 68.791 0.1 . 461 40 40 THR CG2 C 22.841 0.1 . 462 40 40 THR N N 109.758 0.1 . 463 41 41 GLY H H 9.108 0.01 . 464 41 41 GLY HA2 H 3.035 0.01 . 465 41 41 GLY HA3 H 1.200 0.01 . 466 41 41 GLY C C 174.654 0.1 . 467 41 41 GLY CA C 45.948 0.1 . 468 41 41 GLY N N 109.517 0.1 . 469 42 42 GLN H H 7.761 0.01 . 470 42 42 GLN HA H 4.428 0.01 . 471 42 42 GLN HB2 H 1.637 0.01 . 472 42 42 GLN HB3 H 2.461 0.01 . 473 42 42 GLN HG2 H 2.060 0.01 . 474 42 42 GLN HG3 H 2.163 0.01 . 475 42 42 GLN HE21 H 7.426 0.01 . 476 42 42 GLN HE22 H 6.909 0.01 . 477 42 42 GLN C C 176.245 0.1 . 478 42 42 GLN CA C 54.589 0.1 . 479 42 42 GLN CB C 30.163 0.1 . 480 42 42 GLN CG C 33.773 0.1 . 481 42 42 GLN CD C 180.274 0.1 . 482 42 42 GLN N N 113.170 0.1 . 483 42 42 GLN NE2 N 113.646 0.1 . 484 43 43 ALA H H 8.166 0.01 . 485 43 43 ALA HA H 4.579 0.01 . 486 43 43 ALA HB H 1.446 0.01 . 487 43 43 ALA CA C 51.818 0.1 . 488 43 43 ALA CB C 18.512 0.1 . 489 43 43 ALA N N 125.753 0.1 . 490 44 44 PRO HA H 4.400 0.01 . 491 44 44 PRO HB2 H 2.334 0.01 . 492 44 44 PRO HB3 H 2.012 0.01 . 493 44 44 PRO HG2 H 2.099 0.01 . 494 44 44 PRO HG3 H 2.258 0.01 . 495 44 44 PRO HD2 H 3.883 0.01 . 496 44 44 PRO HD3 H 4.162 0.01 . 497 44 44 PRO CA C 63.418 0.1 . 498 44 44 PRO CB C 31.981 0.1 . 499 44 44 PRO CG C 27.814 0.1 . 500 44 44 PRO CD C 51.111 0.1 . 501 45 45 GLY HA2 H 4.255 0.01 . 502 45 45 GLY HA3 H 3.665 0.01 . 503 45 45 GLY C C 172.690 0.1 . 504 45 45 GLY CA C 45.880 0.1 . 505 46 46 TYR H H 6.839 0.01 . 506 46 46 TYR HA H 3.596 0.01 . 507 46 46 TYR HB2 H 0.581 0.01 . 508 46 46 TYR HB3 H 1.615 0.01 . 509 46 46 TYR HD1 H 3.567 0.01 . 510 46 46 TYR HD2 H 5.556 0.01 . 511 46 46 TYR HE1 H 4.841 0.01 . 512 46 46 TYR HE2 H 4.478 0.01 . 513 46 46 TYR C C 173.340 0.1 . 514 46 46 TYR CA C 57.090 0.1 . 515 46 46 TYR CB C 38.875 0.1 . 516 46 46 TYR CD1 C 131.263 0.1 . 517 46 46 TYR CD2 C 130.885 0.1 . 518 46 46 TYR CE1 C 115.172 0.1 . 519 46 46 TYR CE2 C 117.004 0.1 . 520 46 46 TYR N N 119.385 0.1 . 521 47 47 SER H H 6.605 0.01 . 522 47 47 SER HA H 3.998 0.01 . 523 47 47 SER HB2 H 2.948 0.01 . 524 47 47 SER HB3 H 3.119 0.01 . 525 47 47 SER C C 171.073 0.1 . 526 47 47 SER CA C 55.868 0.1 . 527 47 47 SER CB C 61.300 0.1 . 528 47 47 SER N N 122.637 0.1 . 529 48 48 TYR H H 7.607 0.01 . 530 48 48 TYR HA H 4.078 0.01 . 531 48 48 TYR HB2 H 2.337 0.01 . 532 48 48 TYR HB3 H 3.132 0.01 . 533 48 48 TYR HD1 H 7.010 0.01 . 534 48 48 TYR HD2 H 6.683 0.01 . 535 48 48 TYR HE1 H 6.816 0.01 . 536 48 48 TYR HE2 H 5.281 0.01 . 537 48 48 TYR HH H 8.774 0.01 . 538 48 48 TYR C C 179.055 0.1 . 539 48 48 TYR CA C 58.177 0.1 . 540 48 48 TYR CB C 41.666 0.1 . 541 48 48 TYR CD1 C 136.142 0.1 . 542 48 48 TYR CD2 C 132.650 0.1 . 543 48 48 TYR CE1 C 120.563 0.1 . 544 48 48 TYR CE2 C 117.236 0.1 . 545 48 48 TYR N N 124.638 0.1 . 546 49 49 THR H H 9.674 0.01 . 547 49 49 THR HA H 4.122 0.01 . 548 49 49 THR HB H 4.678 0.01 . 549 49 49 THR HG1 H 9.569 0.01 . 550 49 49 THR HG2 H 1.480 0.01 . 551 49 49 THR C C 176.094 0.1 . 552 49 49 THR CA C 62.408 0.1 . 553 49 49 THR CB C 71.428 0.1 . 554 49 49 THR CG2 C 22.213 0.1 . 555 49 49 THR N N 112.964 0.1 . 556 50 50 ALA H H 8.813 0.01 . 557 50 50 ALA HA H 3.953 0.01 . 558 50 50 ALA HB H 1.395 0.01 . 559 50 50 ALA C C 179.704 0.1 . 560 50 50 ALA CA C 55.128 0.1 . 561 50 50 ALA CB C 17.212 0.1 . 562 50 50 ALA N N 124.879 0.1 . 563 51 51 ALA H H 7.968 0.01 . 564 51 51 ALA HA H 4.147 0.01 . 565 51 51 ALA HB H 1.623 0.01 . 566 51 51 ALA C C 180.038 0.1 . 567 51 51 ALA CA C 55.178 0.1 . 568 51 51 ALA CB C 19.014 0.1 . 569 51 51 ALA N N 117.688 0.1 . 570 52 52 ASN H H 8.559 0.01 . 571 52 52 ASN HA H 4.686 0.01 . 572 52 52 ASN HB2 H 3.056 0.01 . 573 52 52 ASN HB3 H 3.199 0.01 . 574 52 52 ASN HD21 H 7.751 0.01 . 575 52 52 ASN HD22 H 7.326 0.01 . 576 52 52 ASN C C 179.237 0.1 . 577 52 52 ASN CA C 55.169 0.1 . 578 52 52 ASN CB C 40.234 0.1 . 579 52 52 ASN CG C 175.388 0.1 . 580 52 52 ASN N N 117.279 0.1 . 581 52 52 ASN ND2 N 109.662 0.1 . 582 53 53 LYS H H 8.581 0.01 . 583 53 53 LYS HA H 3.723 0.01 . 584 53 53 LYS HB2 H 1.738 0.01 . 585 53 53 LYS HB3 H 1.835 0.01 . 586 53 53 LYS HG2 H 1.400 0.01 . 587 53 53 LYS HG3 H 1.400 0.01 . 588 53 53 LYS HD2 H 1.594 0.01 . 589 53 53 LYS HD3 H 1.703 0.01 . 590 53 53 LYS HE2 H 2.923 0.01 . 591 53 53 LYS HE3 H 2.923 0.01 . 592 53 53 LYS C C 177.680 0.1 . 593 53 53 LYS CA C 59.476 0.1 . 594 53 53 LYS CB C 32.429 0.1 . 595 53 53 LYS CG C 24.649 0.1 . 596 53 53 LYS CD C 28.930 0.1 . 597 53 53 LYS CE C 42.105 0.1 . 598 53 53 LYS N N 121.287 0.1 . 599 54 54 ASN H H 8.242 0.01 . 600 54 54 ASN HA H 4.700 0.01 . 601 54 54 ASN HB2 H 2.760 0.01 . 602 54 54 ASN HB3 H 2.932 0.01 . 603 54 54 ASN HD21 H 7.490 0.01 . 604 54 54 ASN HD22 H 6.965 0.01 . 605 54 54 ASN C C 176.287 0.1 . 606 54 54 ASN CA C 53.181 0.1 . 607 54 54 ASN CB C 38.944 0.1 . 608 54 54 ASN CG C 176.952 0.1 . 609 54 54 ASN N N 112.951 0.1 . 610 54 54 ASN ND2 N 112.065 0.1 . 611 55 55 LYS H H 7.021 0.01 . 612 55 55 LYS HA H 4.249 0.01 . 613 55 55 LYS HB2 H 2.196 0.01 . 614 55 55 LYS HB3 H 2.196 0.01 . 615 55 55 LYS HG2 H 1.178 0.01 . 616 55 55 LYS HG3 H 1.328 0.01 . 617 55 55 LYS HD2 H 1.793 0.01 . 618 55 55 LYS HD3 H 2.088 0.01 . 619 55 55 LYS HE2 H 1.841 0.01 . 620 55 55 LYS HE3 H 2.487 0.01 . 621 55 55 LYS C C 177.819 0.1 . 622 55 55 LYS CA C 58.462 0.1 . 623 55 55 LYS CB C 30.413 0.1 . 624 55 55 LYS CG C 25.775 0.1 . 625 55 55 LYS CD C 28.211 0.1 . 626 55 55 LYS CE C 41.892 0.1 . 627 55 55 LYS N N 121.539 0.1 . 628 56 56 GLY H H 7.806 0.01 . 629 56 56 GLY HA2 H 3.837 0.01 . 630 56 56 GLY HA3 H 3.672 0.01 . 631 56 56 GLY C C 174.380 0.1 . 632 56 56 GLY CA C 47.025 0.1 . 633 56 56 GLY N N 103.192 0.1 . 634 57 57 ILE H H 6.501 0.01 . 635 57 57 ILE HA H 4.424 0.01 . 636 57 57 ILE HB H 1.853 0.01 . 637 57 57 ILE HG12 H 1.169 0.01 . 638 57 57 ILE HG13 H 0.613 0.01 . 639 57 57 ILE HG2 H 0.774 0.01 . 640 57 57 ILE HD1 H -0.479 0.01 . 641 57 57 ILE C C 173.563 0.1 . 642 57 57 ILE CA C 57.551 0.1 . 643 57 57 ILE CB C 41.003 0.1 . 644 57 57 ILE CG1 C 26.935 0.1 . 645 57 57 ILE CG2 C 22.287 0.1 . 646 57 57 ILE CD1 C 13.850 0.1 . 647 57 57 ILE N N 110.573 0.1 . 648 58 58 ILE H H 8.215 0.01 . 649 58 58 ILE HA H 3.971 0.01 . 650 58 58 ILE HB H 1.590 0.01 . 651 58 58 ILE HG12 H 0.959 0.01 . 652 58 58 ILE HG13 H 1.405 0.01 . 653 58 58 ILE HG2 H 0.613 0.01 . 654 58 58 ILE HD1 H 0.694 0.01 . 655 58 58 ILE C C 177.732 0.1 . 656 58 58 ILE CA C 58.840 0.1 . 657 58 58 ILE CB C 38.266 0.1 . 658 58 58 ILE CG1 C 27.829 0.1 . 659 58 58 ILE CG2 C 17.228 0.1 . 660 58 58 ILE CD1 C 11.925 0.1 . 661 58 58 ILE N N 119.253 0.1 . 662 59 59 TRP H H 8.676 0.01 . 663 59 59 TRP HA H 4.684 0.01 . 664 59 59 TRP HB2 H 2.098 0.01 . 665 59 59 TRP HB3 H 3.613 0.01 . 666 59 59 TRP HD1 H 6.823 0.01 . 667 59 59 TRP HE1 H 9.536 0.01 . 668 59 59 TRP HE3 H 7.282 0.01 . 669 59 59 TRP HZ2 H 7.511 0.01 . 670 59 59 TRP HZ3 H 6.415 0.01 . 671 59 59 TRP HH2 H 6.203 0.01 . 672 59 59 TRP C C 175.775 0.1 . 673 59 59 TRP CA C 57.171 0.1 . 674 59 59 TRP CB C 30.056 0.1 . 675 59 59 TRP CD1 C 127.400 0.1 . 676 59 59 TRP CE3 C 121.115 0.1 . 677 59 59 TRP CZ2 C 114.215 0.1 . 678 59 59 TRP CZ3 C 121.149 0.1 . 679 59 59 TRP CH2 C 123.850 0.1 . 680 59 59 TRP N N 130.580 0.1 . 681 59 59 TRP NE1 N 125.441 0.1 . 682 60 60 GLY H H 7.719 0.01 . 683 60 60 GLY HA2 H 4.069 0.01 . 684 60 60 GLY HA3 H 3.782 0.01 . 685 60 60 GLY C C 171.747 0.1 . 686 60 60 GLY CA C 44.456 0.1 . 687 60 60 GLY N N 111.298 0.1 . 688 61 61 GLU H H 9.571 0.01 . 689 61 61 GLU HA H 3.672 0.01 . 690 61 61 GLU HB2 H 2.033 0.01 . 691 61 61 GLU HB3 H 2.033 0.01 . 692 61 61 GLU HG2 H 2.199 0.01 . 693 61 61 GLU HG3 H 2.275 0.01 . 694 61 61 GLU C C 177.181 0.1 . 695 61 61 GLU CA C 61.927 0.1 . 696 61 61 GLU CB C 29.545 0.1 . 697 61 61 GLU CG C 37.335 0.1 . 698 61 61 GLU N N 120.551 0.1 . 699 62 62 ASP H H 8.362 0.01 . 700 62 62 ASP HA H 4.290 0.01 . 701 62 62 ASP HB2 H 2.671 0.01 . 702 62 62 ASP HB3 H 2.717 0.01 . 703 62 62 ASP C C 179.405 0.1 . 704 62 62 ASP CA C 57.242 0.1 . 705 62 62 ASP CB C 39.677 0.1 . 706 62 62 ASP N N 115.347 0.1 . 707 63 63 THR H H 8.274 0.01 . 708 63 63 THR HA H 4.192 0.01 . 709 63 63 THR HB H 4.425 0.01 . 710 63 63 THR HG1 H 4.381 0.01 . 711 63 63 THR HG2 H 1.340 0.01 . 712 63 63 THR C C 178.078 0.1 . 713 63 63 THR CA C 63.814 0.1 . 714 63 63 THR CB C 69.053 0.1 . 715 63 63 THR CG2 C 23.958 0.1 . 716 63 63 THR N N 113.104 0.1 . 717 64 64 LEU H H 8.547 0.01 . 718 64 64 LEU HA H 3.815 0.01 . 719 64 64 LEU HB2 H 0.371 0.01 . 720 64 64 LEU HB3 H 1.577 0.01 . 721 64 64 LEU HG H 1.308 0.01 . 722 64 64 LEU HD1 H -0.265 0.01 . 723 64 64 LEU HD2 H -0.685 0.01 . 724 64 64 LEU C C 178.386 0.1 . 725 64 64 LEU CA C 58.319 0.1 . 726 64 64 LEU CB C 42.138 0.1 . 727 64 64 LEU CG C 27.343 0.1 . 728 64 64 LEU CD1 C 26.707 0.1 . 729 64 64 LEU CD2 C 23.024 0.1 . 730 64 64 LEU N N 120.546 0.1 . 731 65 65 MET H H 7.721 0.01 . 732 65 65 MET HA H 3.668 0.01 . 733 65 65 MET HB2 H 2.025 0.01 . 734 65 65 MET HB3 H 2.201 0.01 . 735 65 65 MET HG2 H 2.398 0.01 . 736 65 65 MET HG3 H 2.638 0.01 . 737 65 65 MET HE H 1.879 0.01 . 738 65 65 MET C C 177.655 0.1 . 739 65 65 MET CA C 58.074 0.1 . 740 65 65 MET CB C 31.057 0.1 . 741 65 65 MET CG C 31.928 0.1 . 742 65 65 MET CE C 16.110 0.1 . 743 65 65 MET N N 118.970 0.1 . 744 66 66 GLU H H 6.831 0.01 . 745 66 66 GLU HA H 4.074 0.01 . 746 66 66 GLU HB2 H 1.752 0.01 . 747 66 66 GLU HB3 H 1.959 0.01 . 748 66 66 GLU HG2 H 2.117 0.01 . 749 66 66 GLU HG3 H 2.387 0.01 . 750 66 66 GLU C C 179.213 0.1 . 751 66 66 GLU CA C 58.516 0.1 . 752 66 66 GLU CB C 30.005 0.1 . 753 66 66 GLU CG C 36.114 0.1 . 754 66 66 GLU N N 117.819 0.1 . 755 67 67 TYR H H 8.147 0.01 . 756 67 67 TYR HA H 3.907 0.01 . 757 67 67 TYR HB2 H 2.606 0.01 . 758 67 67 TYR HB3 H 3.199 0.01 . 759 67 67 TYR C C 177.050 0.1 . 760 67 67 TYR CA C 60.652 0.1 . 761 67 67 TYR CB C 40.556 0.1 . 762 67 67 TYR N N 121.354 0.1 . 763 68 68 LEU H H 8.059 0.01 . 764 68 68 LEU HA H 2.600 0.01 . 765 68 68 LEU HB2 H -0.050 0.01 . 766 68 68 LEU HB3 H 0.980 0.01 . 767 68 68 LEU HG H 0.635 0.01 . 768 68 68 LEU HD1 H -0.625 0.01 . 769 68 68 LEU HD2 H -2.739 0.01 . 770 68 68 LEU C C 176.652 0.1 . 771 68 68 LEU CA C 55.603 0.1 . 772 68 68 LEU CB C 41.252 0.1 . 773 68 68 LEU CG C 25.606 0.1 . 774 68 68 LEU CD1 C 24.775 0.1 . 775 68 68 LEU CD2 C 19.580 0.1 . 776 68 68 LEU N N 110.943 0.1 . 777 69 69 GLU H H 6.804 0.01 . 778 69 69 GLU HA H 3.819 0.01 . 779 69 69 GLU HB2 H 1.671 0.01 . 780 69 69 GLU HB3 H 2.078 0.01 . 781 69 69 GLU HG2 H 2.183 0.01 . 782 69 69 GLU HG3 H 2.183 0.01 . 783 69 69 GLU C C 176.484 0.1 . 784 69 69 GLU CA C 58.830 0.1 . 785 69 69 GLU CB C 30.113 0.1 . 786 69 69 GLU CG C 36.635 0.1 . 787 69 69 GLU N N 118.955 0.1 . 788 70 70 ASN H H 6.696 0.01 . 789 70 70 ASN HA H 4.913 0.01 . 790 70 70 ASN HB2 H 3.160 0.01 . 791 70 70 ASN HB3 H 3.216 0.01 . 792 70 70 ASN HD21 H 8.084 0.01 . 793 70 70 ASN HD22 H 7.101 0.01 . 794 70 70 ASN CA C 52.302 0.1 . 795 70 70 ASN CB C 37.690 0.1 . 796 70 70 ASN CG C 178.082 0.1 . 797 70 70 ASN N N 105.374 0.1 . 798 70 70 ASN ND2 N 112.138 0.1 . 799 71 71 PRO HA H 5.379 0.01 . 800 71 71 PRO HB2 H 5.261 0.01 . 801 71 71 PRO HB3 H 5.096 0.01 . 802 71 71 PRO HG2 H 2.093 0.01 . 803 71 71 PRO HG3 H 3.309 0.01 . 804 71 71 PRO HD2 H 3.676 0.01 . 805 71 71 PRO HD3 H 4.378 0.01 . 806 71 71 PRO C C 178.680 0.1 . 807 71 71 PRO CA C 67.856 0.1 . 808 71 71 PRO CB C 33.838 0.1 . 809 71 71 PRO CG C 27.339 0.1 . 810 71 71 PRO CD C 50.050 0.1 . 811 72 72 LYS H H 9.387 0.01 . 812 72 72 LYS HA H 5.264 0.01 . 813 72 72 LYS HB2 H 2.636 0.01 . 814 72 72 LYS HB3 H 2.805 0.01 . 815 72 72 LYS HG2 H 2.351 0.01 . 816 72 72 LYS HG3 H 2.351 0.01 . 817 72 72 LYS HD2 H 2.347 0.01 . 818 72 72 LYS HD3 H 2.347 0.01 . 819 72 72 LYS HE2 H 3.574 0.01 . 820 72 72 LYS HE3 H 3.574 0.01 . 821 72 72 LYS C C 178.426 0.1 . 822 72 72 LYS CA C 59.314 0.1 . 823 72 72 LYS CB C 32.858 0.1 . 824 72 72 LYS CG C 25.902 0.1 . 825 72 72 LYS CD C 30.416 0.1 . 826 72 72 LYS CE C 42.481 0.1 . 827 72 72 LYS N N 115.645 0.1 . 828 73 73 LYS H H 7.821 0.01 . 829 73 73 LYS HA H 4.475 0.01 . 830 73 73 LYS HB2 H 2.108 0.01 . 831 73 73 LYS HB3 H 2.108 0.01 . 832 73 73 LYS HG2 H 1.662 0.01 . 833 73 73 LYS HG3 H 1.708 0.01 . 834 73 73 LYS HD2 H 1.876 0.01 . 835 73 73 LYS HD3 H 1.906 0.01 . 836 73 73 LYS HE2 H 3.175 0.01 . 837 73 73 LYS HE3 H 3.175 0.01 . 838 73 73 LYS C C 177.651 0.1 . 839 73 73 LYS CA C 58.209 0.1 . 840 73 73 LYS CB C 33.785 0.1 . 841 73 73 LYS CG C 25.414 0.1 . 842 73 73 LYS CD C 29.905 0.1 . 843 73 73 LYS CE C 42.289 0.1 . 844 73 73 LYS N N 119.568 0.1 . 845 74 74 TYR H H 8.133 0.01 . 846 74 74 TYR HA H 4.765 0.01 . 847 74 74 TYR HB2 H 3.868 0.01 . 848 74 74 TYR HB3 H 4.118 0.01 . 849 74 74 TYR HD1 H 7.716 0.01 . 850 74 74 TYR HD2 H 7.716 0.01 . 851 74 74 TYR HE1 H 6.748 0.01 . 852 74 74 TYR HE2 H 6.748 0.01 . 853 74 74 TYR C C 176.456 0.1 . 854 74 74 TYR CA C 61.833 0.1 . 855 74 74 TYR CB C 40.778 0.1 . 856 74 74 TYR CD1 C 133.172 0.1 . 857 74 74 TYR CE1 C 118.315 0.1 . 858 74 74 TYR N N 120.390 0.1 . 859 75 75 ILE H H 9.430 0.01 . 860 75 75 ILE HA H 4.785 0.01 . 861 75 75 ILE HB H 3.478 0.01 . 862 75 75 ILE HG12 H 1.523 0.01 . 863 75 75 ILE HG13 H 3.061 0.01 . 864 75 75 ILE HG2 H 1.312 0.01 . 865 75 75 ILE HD1 H 2.048 0.01 . 866 75 75 ILE CA C 59.688 0.1 . 867 75 75 ILE CB C 38.322 0.1 . 868 75 75 ILE CG1 C 28.650 0.1 . 869 75 75 ILE CG2 C 19.301 0.1 . 870 75 75 ILE CD1 C 13.447 0.1 . 871 75 75 ILE N N 114.875 0.1 . 872 76 76 PRO HA H 5.206 0.01 . 873 76 76 PRO HB2 H 2.613 0.01 . 874 76 76 PRO HB3 H 2.117 0.01 . 875 76 76 PRO HG2 H 2.300 0.01 . 876 76 76 PRO HG3 H 2.300 0.01 . 877 76 76 PRO HD2 H 3.733 0.01 . 878 76 76 PRO HD3 H 3.808 0.01 . 879 76 76 PRO C C 179.262 0.1 . 880 76 76 PRO CA C 64.683 0.1 . 881 76 76 PRO CB C 31.623 0.1 . 882 76 76 PRO CG C 28.046 0.1 . 883 76 76 PRO CD C 50.086 0.1 . 884 77 77 GLY H H 9.369 0.01 . 885 77 77 GLY HA2 H 4.609 0.01 . 886 77 77 GLY HA3 H 4.027 0.01 . 887 77 77 GLY C C 176.295 0.1 . 888 77 77 GLY CA C 44.898 0.1 . 889 77 77 GLY N N 111.567 0.1 . 890 78 78 THR H H 9.065 0.01 . 891 78 78 THR HA H 5.235 0.01 . 892 78 78 THR HB H 5.910 0.01 . 893 78 78 THR HG2 H 3.538 0.01 . 894 78 78 THR C C 173.227 0.1 . 895 78 78 THR CA C 61.857 0.1 . 896 78 78 THR CB C 70.744 0.1 . 897 78 78 THR CG2 C 21.457 0.1 . 898 78 78 THR N N 115.359 0.1 . 899 79 79 LYS H H 8.305 0.01 . 900 79 79 LYS HA H 4.966 0.01 . 901 79 79 LYS HB2 H 1.421 0.01 . 902 79 79 LYS HB3 H 1.810 0.01 . 903 79 79 LYS HG2 H 0.178 0.01 . 904 79 79 LYS HG3 H 0.670 0.01 . 905 79 79 LYS HD2 H 0.983 0.01 . 906 79 79 LYS HD3 H 1.019 0.01 . 907 79 79 LYS HE2 H 2.030 0.01 . 908 79 79 LYS HE3 H 2.258 0.01 . 909 79 79 LYS C C 174.965 0.1 . 910 79 79 LYS CA C 55.350 0.1 . 911 79 79 LYS CB C 31.951 0.1 . 912 79 79 LYS CG C 23.537 0.1 . 913 79 79 LYS CD C 28.679 0.1 . 914 79 79 LYS CE C 41.480 0.1 . 915 79 79 LYS N N 123.025 0.1 . 916 80 80 MET H H 9.248 0.01 . 917 80 80 MET HA H 2.696 0.01 . 918 80 80 MET C C 175.218 0.1 . 919 80 80 MET CA C 64.934 0.1 . 920 80 80 MET N N 123.264 0.1 . 921 81 81 ILE H H 8.513 0.01 . 922 81 81 ILE HA H 5.124 0.01 . 923 81 81 ILE HB H 2.080 0.01 . 924 81 81 ILE HG12 H 1.372 0.01 . 925 81 81 ILE HG13 H 1.578 0.01 . 926 81 81 ILE HG2 H 1.092 0.01 . 927 81 81 ILE HD1 H 0.919 0.01 . 928 81 81 ILE C C 175.533 0.1 . 929 81 81 ILE CA C 61.008 0.1 . 930 81 81 ILE CB C 35.845 0.1 . 931 81 81 ILE CG1 C 26.646 0.1 . 932 81 81 ILE CG2 C 17.513 0.1 . 933 81 81 ILE CD1 C 11.305 0.1 . 934 81 81 ILE N N 135.557 0.1 . 935 82 82 PHE H H 9.082 0.01 . 936 82 82 PHE HA H 4.753 0.01 . 937 82 82 PHE HB2 H 3.066 0.01 . 938 82 82 PHE HB3 H 3.745 0.01 . 939 82 82 PHE HD1 H 6.100 0.01 . 940 82 82 PHE HD2 H 6.100 0.01 . 941 82 82 PHE HE1 H 6.030 0.01 . 942 82 82 PHE HE2 H 6.030 0.01 . 943 82 82 PHE HZ H 5.859 0.01 . 944 82 82 PHE C C 175.344 0.1 . 945 82 82 PHE CA C 59.148 0.1 . 946 82 82 PHE CB C 41.590 0.1 . 947 82 82 PHE CD2 C 130.108 0.1 . 948 82 82 PHE CE2 C 129.785 0.1 . 949 82 82 PHE CZ C 128.532 0.1 . 950 82 82 PHE N N 126.269 0.1 . 951 83 83 VAL H H 8.165 0.01 . 952 83 83 VAL HA H 4.007 0.01 . 953 83 83 VAL HB H 1.912 0.01 . 954 83 83 VAL HG1 H 0.868 0.01 . 955 83 83 VAL HG2 H 0.825 0.01 . 956 83 83 VAL CA C 65.328 0.1 . 957 83 83 VAL CB C 31.917 0.1 . 958 83 83 VAL CG1 C 20.526 0.1 . 959 83 83 VAL CG2 C 20.469 0.1 . 960 83 83 VAL N N 126.803 0.1 . 961 84 84 GLY H H 4.639 0.01 . 962 84 84 GLY HA2 H 4.432 0.01 . 963 84 84 GLY HA3 H 2.876 0.01 . 964 84 84 GLY C C 171.817 0.1 . 965 84 84 GLY CA C 43.350 0.1 . 966 85 85 ILE H H 7.937 0.01 . 967 85 85 ILE HA H 3.834 0.01 . 968 85 85 ILE HB H 0.790 0.01 . 969 85 85 ILE HG12 H 0.400 0.01 . 970 85 85 ILE HG13 H 0.675 0.01 . 971 85 85 ILE HG2 H 0.534 0.01 . 972 85 85 ILE HD1 H -0.223 0.01 . 973 85 85 ILE C C 174.884 0.1 . 974 85 85 ILE CA C 59.452 0.1 . 975 85 85 ILE CB C 39.327 0.1 . 976 85 85 ILE CG1 C 26.314 0.1 . 977 85 85 ILE CG2 C 18.339 0.1 . 978 85 85 ILE CD1 C 13.461 0.1 . 979 85 85 ILE N N 120.349 0.1 . 980 86 86 LYS H H 8.406 0.01 . 981 86 86 LYS HA H 3.950 0.01 . 982 86 86 LYS HB2 H 1.701 0.01 . 983 86 86 LYS HB3 H 1.701 0.01 . 984 86 86 LYS HG2 H 1.303 0.01 . 985 86 86 LYS HG3 H 1.405 0.01 . 986 86 86 LYS HD2 H 1.589 0.01 . 987 86 86 LYS HD3 H 1.589 0.01 . 988 86 86 LYS HE2 H 2.856 0.01 . 989 86 86 LYS HE3 H 2.856 0.01 . 990 86 86 LYS C C 178.628 0.1 . 991 86 86 LYS CA C 58.736 0.1 . 992 86 86 LYS CB C 32.704 0.1 . 993 86 86 LYS CG C 24.676 0.1 . 994 86 86 LYS CD C 28.679 0.1 . 995 86 86 LYS CE C 42.123 0.1 . 996 86 86 LYS N N 127.461 0.1 . 997 87 87 LYS H H 8.271 0.01 . 998 87 87 LYS HA H 4.195 0.01 . 999 87 87 LYS HB2 H 1.571 0.01 . 1000 87 87 LYS HB3 H 1.719 0.01 . 1001 87 87 LYS HG2 H 1.355 0.01 . 1002 87 87 LYS HG3 H 1.485 0.01 . 1003 87 87 LYS HD2 H 1.626 0.01 . 1004 87 87 LYS HD3 H 1.626 0.01 . 1005 87 87 LYS HE2 H 2.912 0.01 . 1006 87 87 LYS HE3 H 2.912 0.01 . 1007 87 87 LYS C C 177.762 0.1 . 1008 87 87 LYS CA C 57.039 0.1 . 1009 87 87 LYS CB C 32.782 0.1 . 1010 87 87 LYS CG C 25.571 0.1 . 1011 87 87 LYS CD C 29.282 0.1 . 1012 87 87 LYS CE C 41.995 0.1 . 1013 87 87 LYS N N 120.320 0.1 . 1014 88 88 LYS H H 9.125 0.01 . 1015 88 88 LYS HA H 3.469 0.01 . 1016 88 88 LYS HB2 H 1.663 0.01 . 1017 88 88 LYS HB3 H 1.740 0.01 . 1018 88 88 LYS HG2 H 1.261 0.01 . 1019 88 88 LYS HG3 H 1.328 0.01 . 1020 88 88 LYS HD2 H 1.572 0.01 . 1021 88 88 LYS HD3 H 1.572 0.01 . 1022 88 88 LYS HE2 H 2.873 0.01 . 1023 88 88 LYS HE3 H 2.873 0.01 . 1024 88 88 LYS C C 177.864 0.1 . 1025 88 88 LYS CA C 60.484 0.1 . 1026 88 88 LYS CB C 32.308 0.1 . 1027 88 88 LYS CG C 25.007 0.1 . 1028 88 88 LYS CD C 29.510 0.1 . 1029 88 88 LYS CE C 41.988 0.1 . 1030 88 88 LYS N N 129.693 0.1 . 1031 89 89 GLU H H 9.388 0.01 . 1032 89 89 GLU HA H 3.810 0.01 . 1033 89 89 GLU HB2 H 1.856 0.01 . 1034 89 89 GLU HB3 H 1.856 0.01 . 1035 89 89 GLU HG2 H 2.196 0.01 . 1036 89 89 GLU HG3 H 2.284 0.01 . 1037 89 89 GLU C C 177.837 0.1 . 1038 89 89 GLU CA C 59.991 0.1 . 1039 89 89 GLU CB C 28.929 0.1 . 1040 89 89 GLU CG C 36.648 0.1 . 1041 89 89 GLU N N 118.035 0.1 . 1042 90 90 GLU H H 6.168 0.01 . 1043 90 90 GLU HA H 3.965 0.01 . 1044 90 90 GLU HB2 H 1.599 0.01 . 1045 90 90 GLU HB3 H 1.766 0.01 . 1046 90 90 GLU HG2 H 2.061 0.01 . 1047 90 90 GLU HG3 H 2.061 0.01 . 1048 90 90 GLU C C 178.640 0.1 . 1049 90 90 GLU CA C 58.334 0.1 . 1050 90 90 GLU CB C 30.053 0.1 . 1051 90 90 GLU CG C 36.976 0.1 . 1052 90 90 GLU N N 116.393 0.1 . 1053 91 91 ARG H H 7.159 0.01 . 1054 91 91 ARG HA H 3.144 0.01 . 1055 91 91 ARG HB2 H 1.382 0.01 . 1056 91 91 ARG HB3 H 1.881 0.01 . 1057 91 91 ARG HG2 H 0.650 0.01 . 1058 91 91 ARG HG3 H 1.350 0.01 . 1059 91 91 ARG HD2 H 2.890 0.01 . 1060 91 91 ARG HD3 H 3.003 0.01 . 1061 91 91 ARG HE H 5.848 0.01 . 1062 91 91 ARG C C 177.228 0.1 . 1063 91 91 ARG CA C 61.104 0.1 . 1064 91 91 ARG CB C 31.415 0.1 . 1065 91 91 ARG CG C 30.174 0.1 . 1066 91 91 ARG CD C 43.900 0.1 . 1067 91 91 ARG CZ C 184.310 0.1 . 1068 91 91 ARG N N 117.034 0.1 . 1069 91 91 ARG NE N 119.790 0.1 . 1070 92 92 ALA H H 8.407 0.01 . 1071 92 92 ALA HA H 3.705 0.01 . 1072 92 92 ALA HB H 1.302 0.01 . 1073 92 92 ALA C C 180.959 0.1 . 1074 92 92 ALA CA C 55.352 0.1 . 1075 92 92 ALA CB C 17.867 0.1 . 1076 92 92 ALA N N 119.908 0.1 . 1077 93 93 ASP H H 7.997 0.01 . 1078 93 93 ASP HA H 4.056 0.01 . 1079 93 93 ASP HB2 H 2.410 0.01 . 1080 93 93 ASP HB3 H 2.410 0.01 . 1081 93 93 ASP C C 177.532 0.1 . 1082 93 93 ASP CA C 58.156 0.1 . 1083 93 93 ASP CB C 39.624 0.1 . 1084 93 93 ASP N N 121.926 0.1 . 1085 94 94 LEU H H 7.804 0.01 . 1086 94 94 LEU HA H 3.789 0.01 . 1087 94 94 LEU HB2 H 1.044 0.01 . 1088 94 94 LEU HB3 H 1.490 0.01 . 1089 94 94 LEU HG H 0.671 0.01 . 1090 94 94 LEU HD1 H 0.583 0.01 . 1091 94 94 LEU HD2 H -0.295 0.01 . 1092 94 94 LEU C C 178.095 0.1 . 1093 94 94 LEU CA C 58.015 0.1 . 1094 94 94 LEU CB C 40.890 0.1 . 1095 94 94 LEU CG C 26.851 0.1 . 1096 94 94 LEU CD1 C 23.576 0.1 . 1097 94 94 LEU CD2 C 27.483 0.1 . 1098 94 94 LEU N N 120.779 0.1 . 1099 95 95 ILE H H 8.500 0.01 . 1100 95 95 ILE HA H 3.029 0.01 . 1101 95 95 ILE HB H 1.607 0.01 . 1102 95 95 ILE HG12 H 0.217 0.01 . 1103 95 95 ILE HG13 H 1.256 0.01 . 1104 95 95 ILE HG2 H 0.825 0.01 . 1105 95 95 ILE HD1 H 0.442 0.01 . 1106 95 95 ILE C C 176.098 0.1 . 1107 95 95 ILE CA C 66.353 0.1 . 1108 95 95 ILE CB C 37.661 0.1 . 1109 95 95 ILE CG1 C 31.413 0.1 . 1110 95 95 ILE CG2 C 17.739 0.1 . 1111 95 95 ILE CD1 C 14.164 0.1 . 1112 95 95 ILE N N 119.667 0.1 . 1113 96 96 ALA H H 7.749 0.01 . 1114 96 96 ALA HA H 3.906 0.01 . 1115 96 96 ALA HB H 1.217 0.01 . 1116 96 96 ALA C C 180.717 0.1 . 1117 96 96 ALA CA C 55.031 0.1 . 1118 96 96 ALA CB C 17.268 0.1 . 1119 96 96 ALA N N 122.589 0.1 . 1120 97 97 TYR H H 7.900 0.01 . 1121 97 97 TYR HA H 4.131 0.01 . 1122 97 97 TYR HB2 H 2.808 0.01 . 1123 97 97 TYR HB3 H 3.508 0.01 . 1124 97 97 TYR HD1 H 7.124 0.01 . 1125 97 97 TYR HD2 H 6.385 0.01 . 1126 97 97 TYR HE1 H 6.808 0.01 . 1127 97 97 TYR HE2 H 5.742 0.01 . 1128 97 97 TYR C C 176.286 0.1 . 1129 97 97 TYR CA C 61.684 0.1 . 1130 97 97 TYR CB C 37.271 0.1 . 1131 97 97 TYR CD1 C 133.084 0.1 . 1132 97 97 TYR CD2 C 132.510 0.1 . 1133 97 97 TYR CE1 C 118.681 0.1 . 1134 97 97 TYR CE2 C 116.979 0.1 . 1135 97 97 TYR N N 117.860 0.1 . 1136 98 98 LEU H H 8.735 0.01 . 1137 98 98 LEU HA H 3.331 0.01 . 1138 98 98 LEU HB2 H 1.012 0.01 . 1139 98 98 LEU HB3 H 1.794 0.01 . 1140 98 98 LEU HG H 1.612 0.01 . 1141 98 98 LEU HD1 H -0.170 0.01 . 1142 98 98 LEU HD2 H 0.446 0.01 . 1143 98 98 LEU C C 179.036 0.1 . 1144 98 98 LEU CA C 57.680 0.1 . 1145 98 98 LEU CB C 41.611 0.1 . 1146 98 98 LEU CG C 25.996 0.1 . 1147 98 98 LEU CD1 C 24.853 0.1 . 1148 98 98 LEU CD2 C 22.809 0.1 . 1149 98 98 LEU N N 118.829 0.1 . 1150 99 99 LYS H H 8.822 0.01 . 1151 99 99 LYS HA H 2.354 0.01 . 1152 99 99 LYS HB2 H 1.106 0.01 . 1153 99 99 LYS HB3 H 1.430 0.01 . 1154 99 99 LYS HG2 H 0.191 0.01 . 1155 99 99 LYS HG3 H 0.731 0.01 . 1156 99 99 LYS HD2 H 1.157 0.01 . 1157 99 99 LYS HD3 H 1.227 0.01 . 1158 99 99 LYS HE2 H 2.650 0.01 . 1159 99 99 LYS HE3 H 2.650 0.01 . 1160 99 99 LYS C C 176.769 0.1 . 1161 99 99 LYS CA C 59.291 0.1 . 1162 99 99 LYS CB C 32.116 0.1 . 1163 99 99 LYS CG C 24.690 0.1 . 1164 99 99 LYS CD C 29.508 0.1 . 1165 99 99 LYS CE C 41.913 0.1 . 1166 99 99 LYS N N 123.817 0.1 . 1167 100 100 LYS H H 6.721 0.01 . 1168 100 100 LYS HA H 4.033 0.01 . 1169 100 100 LYS HB2 H 1.694 0.01 . 1170 100 100 LYS HB3 H 1.742 0.01 . 1171 100 100 LYS HG2 H 1.228 0.01 . 1172 100 100 LYS HG3 H 1.363 0.01 . 1173 100 100 LYS HD2 H 1.584 0.01 . 1174 100 100 LYS HD3 H 1.686 0.01 . 1175 100 100 LYS HE2 H 3.005 0.01 . 1176 100 100 LYS HE3 H 3.005 0.01 . 1177 100 100 LYS C C 178.689 0.1 . 1178 100 100 LYS CA C 58.069 0.1 . 1179 100 100 LYS CB C 33.500 0.1 . 1180 100 100 LYS CG C 24.585 0.1 . 1181 100 100 LYS CD C 29.732 0.1 . 1182 100 100 LYS CE C 42.095 0.1 . 1183 100 100 LYS N N 116.901 0.1 . 1184 101 101 ALA H H 8.626 0.01 . 1185 101 101 ALA HA H 4.023 0.01 . 1186 101 101 ALA HB H 0.746 0.01 . 1187 101 101 ALA C C 179.927 0.1 . 1188 101 101 ALA CA C 54.886 0.1 . 1189 101 101 ALA CB C 18.955 0.1 . 1190 101 101 ALA N N 119.575 0.1 . 1191 102 102 THR H H 7.893 0.01 . 1192 102 102 THR HA H 4.605 0.01 . 1193 102 102 THR HB H 4.894 0.01 . 1194 102 102 THR HG1 H 4.836 0.01 . 1195 102 102 THR HG2 H 1.251 0.01 . 1196 102 102 THR C C 173.202 0.1 . 1197 102 102 THR CA C 62.336 0.1 . 1198 102 102 THR CB C 69.803 0.1 . 1199 102 102 THR CG2 C 22.511 0.1 . 1200 102 102 THR N N 102.072 0.1 . 1201 103 103 ASN H H 7.127 0.01 . 1202 103 103 ASN HA H 4.946 0.01 . 1203 103 103 ASN HB2 H 2.520 0.01 . 1204 103 103 ASN HB3 H 2.825 0.01 . 1205 103 103 ASN HD21 H 7.893 0.01 . 1206 103 103 ASN HD22 H 6.407 0.01 . 1207 103 103 ASN C C 174.022 0.1 . 1208 103 103 ASN CA C 52.756 0.1 . 1209 103 103 ASN CB C 41.725 0.1 . 1210 103 103 ASN CG C 177.745 0.1 . 1211 103 103 ASN N N 118.409 0.1 . 1212 103 103 ASN ND2 N 114.173 0.1 . 1213 104 104 GLU H H 7.419 0.01 . 1214 104 104 GLU HA H 4.303 0.01 . 1215 104 104 GLU HB2 H 2.056 0.01 . 1216 104 104 GLU HB3 H 2.084 0.01 . 1217 104 104 GLU HG2 H 2.373 0.01 . 1218 104 104 GLU HG3 H 2.373 0.01 . 1219 104 104 GLU CA C 58.144 0.1 . 1220 104 104 GLU CB C 31.361 0.1 . 1221 104 104 GLU CG C 36.460 0.1 . 1222 104 104 GLU N N 125.048 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' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '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 19.883 0.01 . 2 500 1 HEC HAA2 H 10.444 0.01 . 3 500 1 HEC HAB H -1.078 0.01 . 4 500 1 HEC HAD2 H -1.599 0.01 . 5 500 1 HEC HBA2 H 1.658 0.01 . 6 500 1 HEC HBD2 H 1.163 0.01 . 7 500 1 HEC HBB1 H -2.337 0.01 . 8 500 1 HEC HBB2 H -2.337 0.01 . 9 500 1 HEC HBB3 H -2.337 0.01 . 10 500 1 HEC HBC1 H 2.934 0.01 . 11 500 1 HEC HBC2 H 2.934 0.01 . 12 500 1 HEC HBC3 H 2.934 0.01 . 13 500 1 HEC HMA1 H 35.212 0.01 . 14 500 1 HEC HMA2 H 35.212 0.01 . 15 500 1 HEC HMA3 H 35.212 0.01 . 16 500 1 HEC HMB1 H 7.225 0.01 . 17 500 1 HEC HMB2 H 7.225 0.01 . 18 500 1 HEC HMB3 H 7.225 0.01 . 19 500 1 HEC HMC1 H 32.048 0.01 . 20 500 1 HEC HMC2 H 32.048 0.01 . 21 500 1 HEC HMC3 H 32.048 0.01 . 22 500 1 HEC HMD1 H 10.202 0.01 . 23 500 1 HEC HMD2 H 10.202 0.01 . 24 500 1 HEC HMD3 H 10.202 0.01 . stop_ save_