data_25640 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF OXIDIZED HORSE HEART CYTOCHROME C ENCAPSULATED IN REVERSE MICELLES ; _BMRB_accession_number 25640 _BMRB_flat_file_name bmr25640.str _Entry_type original _Submission_date 2015-05-27 _Accession_date 2015-05-27 _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 O'Brien Evan S . 2 Nucci Nathaniel V . 3 Fuglestad Brian . . 4 Tommos Cecilia . . 5 Wand 'A. Joshua' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 603 "13C chemical shifts" 396 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-19 update BMRB 'update entry citation' 2015-10-26 original author 'original release' stop_ _Original_release_date 2015-10-26 save_ ############################# # Citation for this entry # ############################# save_REFERENCE_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Defining the Apoptotic Trigger: THE INTERACTION OF CYTOCHROME c AND CARDIOLIPIN ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26487716 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 O'Brien Evan S . 2 Nucci Nathaniel V . 3 Fuglestad Brian . . 4 Tommos Cecilia . . 5 Wand 'A. Joshua' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 52 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30879 _Page_last 30887 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'INTERACTION OF CYTOCHROME C AND CARDIOLIPIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 water $entity_HOH 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11744.722 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GDVEKGKKIFVQKCAQCXTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNEX ; 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 VAL 12 12 GLN 13 13 LYS 14 14 CYS 15 15 ALA 16 16 GLN 17 17 CYS 18 18 HSD 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 PHE 47 47 THR 48 48 TYR 49 49 THR 50 50 ASP 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 THR 59 59 TRP 60 60 LYS 61 61 GLU 62 62 GLU 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 ALA 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 THR 90 90 GLU 91 91 ARG 92 92 GLU 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 105 105 HEC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HSD _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol _BMRB_code HSD _PDB_code HSD _Standard_residue_derivative . _Molecular_mass 175.182 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O1 O1 O . 0 . ? C5 C5 C . 0 . ? O2 O2 O . 0 . ? C6 C6 C . 0 . ? O3 O3 O . 0 . ? C7 C7 C . 0 . ? O4 O4 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 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 N1 C1 ? ? SING C1 C2 ? ? DOUB C2 C3 ? ? SING C3 C4 ? ? SING C4 O1 ? ? SING C3 C5 ? ? SING C5 O2 ? ? SING C5 C6 ? ? SING C6 O3 ? ? SING C6 C7 ? ? SING C1 C7 ? ? SING C7 O4 ? ? SING N1 H1 ? ? SING N1 H2 ? ? SING C1 H3 ? ? SING C2 H4 ? ? SING C4 H5 ? ? SING C4 H6 ? ? SING O1 H7 ? ? SING C5 H8 ? ? SING O2 H9 ? ? SING C6 H10 ? ? SING O3 H11 ? ? SING C7 H12 ? ? SING O4 H13 ? ? stop_ save_ save_chem_comp_HEC _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Standard_residue_derivative . _Molecular_mass 618.503 _Mol_paramagnetic . _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_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 'odd-toed ungulates' 9796 Eukaryota Metazoa Equus caballus 'Wild type horse heart cytochrome c protein' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 (DE3) pJRhrsN2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'reverse micelle' _Details ; Aqueous cytochrome c was encapsulated in reverse micelles composed of 1-decanoyl-rac-glycerol (10MAG) and lauryldimethylamine-N-oxide (LDAO), with trace amounts of hexanol. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.15 mM '[U-100% 13C; U-100% 15N]' H2O 1.5 M 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 1-decanoyl-rac-glycerol 105 mM 'natural abundance' lauryldimethylamine-N-oxide 45 mM 'natural abundance' hexanol 8 mM 'natural abundance' pentane 8.67 M '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'reverse micelle' _Details ; Aqueous cytochrome c was encapsulated in reverse micelles composed of 1-decanoyl-rac-glycerol (10MAG) and lauryldimethylamine-N-oxide (LDAO), with trace amounts of hexanol. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.15 mM '[U-100% 15N]' H2O 1.5 M 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 1-decanoyl-rac-glycerol 105 mM 'natural abundance' lauryldimethylamine-N-oxide 45 mM 'natural abundance' hexanol 8 mM 'natural abundance' pentane 8.67 M '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_4D_1H-15N-13C-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-15N-13C-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . 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 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-13C NOESY aliphatic' '3D HNCO' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.233 0.01 2 2 1 1 GLY HA3 H 3.733 0.01 2 3 1 1 GLY H H 5.865 0.01 1 4 1 1 GLY C C 183.054 0.01 1 5 1 1 GLY CA C 43.415 0.01 1 6 1 1 GLY N N 108.338 0.01 1 7 2 2 ASP H H 9.43 0.01 1 8 2 2 ASP HA H 4.746 0.01 1 9 2 2 ASP HB2 H 2.351 0.01 2 10 2 2 ASP HB3 H 2.675 0.01 2 11 2 2 ASP C C 176.061 0.01 1 12 2 2 ASP CA C 53.144 0.01 1 13 2 2 ASP CB C 42.761 0.01 1 14 2 2 ASP N N 125.327 0.01 1 15 3 3 VAL H H 8.549 0.01 1 16 3 3 VAL HA H 3.447 0.01 1 17 3 3 VAL HB H 2.11 0.01 1 18 3 3 VAL HG1 H 0.986 0.01 1 19 3 3 VAL HG2 H 0.986 0.01 1 20 3 3 VAL C C 177.705 0.01 1 21 3 3 VAL CA C 66.46 0.01 1 22 3 3 VAL CB C 32.669 0.01 1 23 3 3 VAL CG1 C 22.422 0.01 1 24 3 3 VAL CG2 C 22.422 0.01 1 25 3 3 VAL N N 124.442 0.01 1 26 4 4 GLU H H 8.068 0.01 1 27 4 4 GLU HA H 4.008 0.01 1 28 4 4 GLU HB2 H 2.072 0.01 1 29 4 4 GLU HB3 H 2.072 0.01 1 30 4 4 GLU HG2 H 2.297 0.01 2 31 4 4 GLU HG3 H 2.268 0.01 2 32 4 4 GLU C C 180.435 0.01 1 33 4 4 GLU CA C 59.058 0.01 1 34 4 4 GLU CB C 29.7 0.01 1 35 4 4 GLU CG C 36.472 0.01 1 36 4 4 GLU N N 120.767 0.01 1 37 5 5 LYS H H 8.022 0.01 1 38 5 5 LYS HA H 3.856 0.01 1 39 5 5 LYS HB2 H 1.607 0.01 1 40 5 5 LYS HB3 H 1.607 0.01 1 41 5 5 LYS HG2 H 1.305 0.01 1 42 5 5 LYS HG3 H 1.305 0.01 1 43 5 5 LYS HD2 H 1.579 0.01 1 44 5 5 LYS HD3 H 1.579 0.01 1 45 5 5 LYS HE2 H 2.857 0.01 1 46 5 5 LYS HE3 H 2.857 0.01 1 47 5 5 LYS C C 180.659 0.01 1 48 5 5 LYS CA C 59.831 0.01 1 49 5 5 LYS CB C 33.106 0.01 1 50 5 5 LYS CG C 26.338 0.01 1 51 5 5 LYS CD C 29.272 0.01 1 52 5 5 LYS CE C 42.573 0.01 1 53 5 5 LYS N N 121.422 0.01 1 54 6 6 GLY H H 8.587 0.01 1 55 6 6 GLY HA2 H 3.198 0.01 2 56 6 6 GLY HA3 H 3.907 0.01 2 57 6 6 GLY C C 174.426 0.01 1 58 6 6 GLY CA C 46.997 0.01 1 59 6 6 GLY N N 107.678 0.01 1 60 7 7 LYS H H 7.978 0.01 1 61 7 7 LYS HA H 2.232 0.01 1 62 7 7 LYS HB2 H 1.695 0.01 1 63 7 7 LYS HB3 H 1.695 0.01 1 64 7 7 LYS HG2 H 0.896 0.01 1 65 7 7 LYS HG3 H 0.896 0.01 1 66 7 7 LYS HD2 H 1.383 0.01 1 67 7 7 LYS HD3 H 1.383 0.01 1 68 7 7 LYS HE2 H 2.938 0.01 1 69 7 7 LYS HE3 H 2.938 0.01 1 70 7 7 LYS C C 177.774 0.01 1 71 7 7 LYS CA C 59.47 0.01 1 72 7 7 LYS CB C 32.288 0.01 1 73 7 7 LYS CG C 24.755 0.01 1 74 7 7 LYS CD C 30.046 0.01 1 75 7 7 LYS CE C 42.443 0.01 1 76 7 7 LYS N N 124.439 0.01 1 77 8 8 LYS H H 6.903 0.01 1 78 8 8 LYS HA H 3.85 0.01 1 79 8 8 LYS HB2 H 1.814 0.01 1 80 8 8 LYS HB3 H 1.814 0.01 1 81 8 8 LYS HG2 H 1.31 0.01 1 82 8 8 LYS HG3 H 1.31 0.01 1 83 8 8 LYS HD2 H 1.59 0.01 1 84 8 8 LYS HD3 H 1.59 0.01 1 85 8 8 LYS HE2 H 2.887 0.01 1 86 8 8 LYS HE3 H 2.887 0.01 1 87 8 8 LYS C C 179.607 0.01 1 88 8 8 LYS CA C 59.706 0.01 1 89 8 8 LYS CB C 32.498 0.01 1 90 8 8 LYS CG C 25.657 0.01 1 91 8 8 LYS CD C 29.65 0.01 1 92 8 8 LYS CE C 42.26 0.01 1 93 8 8 LYS N N 117.447 0.01 1 94 9 9 ILE H H 7.492 0.01 1 95 9 9 ILE HA H 3.48 0.01 1 96 9 9 ILE HB H 1.593 0.01 1 97 9 9 ILE HG12 H 0.88 0.01 1 98 9 9 ILE HG2 H 0.358 0.01 1 99 9 9 ILE HD1 H 0.707 0.01 1 100 9 9 ILE C C 177.247 0.01 1 101 9 9 ILE CA C 64.988 0.01 1 102 9 9 ILE CB C 37.682 0.01 1 103 9 9 ILE CG1 C 28.384 0.01 1 104 9 9 ILE CG2 C 18.477 0.01 1 105 9 9 ILE CD1 C 14.634 0.01 1 106 9 9 ILE N N 119.415 0.01 1 107 10 10 PHE H H 8.371 0.01 1 108 10 10 PHE HA H 3.416 0.01 1 109 10 10 PHE HB2 H 3.103 0.01 2 110 10 10 PHE HB3 H 2.696 0.01 2 111 10 10 PHE HD1 H 7.486 0.01 1 112 10 10 PHE HD2 H 7.506 0.01 1 113 10 10 PHE HE1 H 6.773 0.01 1 114 10 10 PHE HE2 H 6.868 0.01 1 115 10 10 PHE C C 178.987 0.01 1 116 10 10 PHE CA C 63.111 0.01 1 117 10 10 PHE CB C 39.903 0.01 1 118 10 10 PHE N N 121.305 0.01 1 119 11 11 VAL H H 8.84 0.01 1 120 11 11 VAL HA H 3.818 0.01 1 121 11 11 VAL HB H 2.206 0.01 1 122 11 11 VAL HG1 H 1.073 0.01 1 123 11 11 VAL HG2 H 1.262 0.01 1 124 11 11 VAL C C 177.919 0.01 1 125 11 11 VAL CA C 66.838 0.01 1 126 11 11 VAL CB C 32.371 0.01 1 127 11 11 VAL CG1 C 21.722 0.01 1 128 11 11 VAL CG2 C 23.281 0.01 1 129 11 11 VAL N N 121.877 0.01 1 130 12 12 GLN H H 7.801 0.01 1 131 12 12 GLN HA H 4.107 0.01 1 132 12 12 GLN HB2 H 2.027 0.01 1 133 12 12 GLN HB3 H 2.027 0.01 1 134 12 12 GLN HG2 H 2.256 0.01 2 135 12 12 GLN HG3 H 2.502 0.01 2 136 12 12 GLN HE21 H 6.796 0.01 2 137 12 12 GLN HE22 H 7.378 0.01 2 138 12 12 GLN C C 178.518 0.01 1 139 12 12 GLN CA C 58.951 0.01 1 140 12 12 GLN CB C 29.917 0.01 1 141 12 12 GLN CG C 34.474 0.01 1 142 12 12 GLN N N 117.713 0.01 1 143 12 12 GLN NE2 N 111.434 0.01 1 144 13 13 LYS H H 8.435 0.01 1 145 13 13 LYS HA H 4.286 0.01 1 146 13 13 LYS HB2 H 1.151 0.01 1 147 13 13 LYS HB3 H 1.151 0.01 1 148 13 13 LYS HG2 H 0.798 0.01 1 149 13 13 LYS HG3 H 0.798 0.01 1 150 13 13 LYS HD2 H 1.081 0.01 1 151 13 13 LYS HD3 H 1.081 0.01 1 152 13 13 LYS HE2 H 2.672 0.01 1 153 13 13 LYS HE3 H 2.672 0.01 1 154 13 13 LYS C C 176.952 0.01 1 155 13 13 LYS CA C 56.95 0.01 1 156 13 13 LYS CB C 35.089 0.01 1 157 13 13 LYS CG C 26.852 0.01 1 158 13 13 LYS CD C 26.022 0.01 1 159 13 13 LYS CE C 42.543 0.01 1 160 13 13 LYS N N 112.84 0.01 1 161 14 14 CYS H H 8.059 0.01 1 162 14 14 CYS HA H 4.42 0.01 1 163 14 14 CYS HB2 H 2.742 0.01 2 164 14 14 CYS HB3 H 1.581 0.01 2 165 14 14 CYS C C 178.611 0.01 1 166 14 14 CYS CA C 55.043 0.01 1 167 14 14 CYS CB C 37.82 0.01 1 168 14 14 CYS N N 115.465 0.01 1 169 15 15 ALA H H 8.081 0.01 1 170 15 15 ALA HA H 5.926 0.01 1 171 15 15 ALA HB H 2.156 0.01 1 172 15 15 ALA C C 178.892 0.01 1 173 15 15 ALA CA C 55.549 0.01 1 174 15 15 ALA CB C 20.741 0.01 1 175 15 15 ALA N N 123.801 0.01 1 176 16 16 GLN H H 9.882 0.01 1 177 16 16 GLN HA H 4.677 0.01 1 178 16 16 GLN HB2 H 2.637 0.01 2 179 16 16 GLN HB3 H 2.407 0.01 2 180 16 16 GLN HG2 H 2.798 0.01 2 181 16 16 GLN HG3 H 2.966 0.01 2 182 16 16 GLN HE21 H 7.026 0.01 1 183 16 16 GLN HE22 H 7.603 0.01 1 184 16 16 GLN C C 178.004 0.01 1 185 16 16 GLN CA C 59.499 0.01 1 186 16 16 GLN CB C 29.153 0.01 1 187 16 16 GLN CG C 34.292 0.01 1 188 16 16 GLN N N 117.766 0.01 1 189 16 16 GLN NE2 N 111.825 0.01 1 190 17 17 CYS H H 9.567 0.01 1 191 17 17 CYS HA H 5.968 0.01 1 192 17 17 CYS HB2 H 7.068 0.01 2 193 17 17 CYS HB3 H 2.048 0.01 2 194 17 17 CYS C C 175.926 0.01 1 195 17 17 CYS CA C 58.348 0.01 1 196 17 17 CYS CB C 36.453 0.01 1 197 17 17 CYS N N 114.749 0.01 1 198 18 18 HSD H H 10.857 0.01 1 199 18 18 HSD C C 177.337 0.01 1 200 18 18 HSD CA C 77.285 0.01 1 201 18 18 HSD N N 119.043 0.01 1 202 19 19 THR H H 10.573 0.01 1 203 19 19 THR HA H 6.203 0.01 1 204 19 19 THR HB H 5.52 0.01 1 205 19 19 THR HG2 H 2.183 0.01 1 206 19 19 THR C C 176.45 0.01 1 207 19 19 THR CA C 61.172 0.01 1 208 19 19 THR CB C 73.084 0.01 1 209 19 19 THR CG2 C 23.138 0.01 1 210 19 19 THR N N 114.199 0.01 1 211 20 20 VAL H H 8.85 0.01 1 212 20 20 VAL HA H 4.974 0.01 1 213 20 20 VAL HB H 2.18 0.01 1 214 20 20 VAL HG1 H 0.952 0.01 1 215 20 20 VAL HG2 H 1.018 0.01 1 216 20 20 VAL CA C 62.595 0.01 1 217 20 20 VAL CB C 33.146 0.01 1 218 20 20 VAL CG1 C 23.77 0.01 1 219 20 20 VAL CG2 C 19.281 0.01 1 220 20 20 VAL N N 112.153 0.01 1 221 21 21 GLU H H 9.468 0.01 1 222 21 21 GLU HA H 4.623 0.01 1 223 21 21 GLU HB2 H 2.192 0.01 1 224 21 21 GLU HB3 H 2.192 0.01 1 225 21 21 GLU HG2 H 2.496 0.01 1 226 21 21 GLU HG3 H 2.496 0.01 1 227 21 21 GLU C C 178.385 0.01 1 228 21 21 GLU CA C 57.443 0.01 1 229 21 21 GLU CB C 30.716 0.01 1 230 21 21 GLU CG C 36.808 0.01 1 231 22 22 LYS H H 9.046 0.01 1 232 22 22 LYS HA H 3.362 0.01 1 233 22 22 LYS HB2 H 1.497 0.01 1 234 22 22 LYS HB3 H 1.497 0.01 1 235 22 22 LYS HG2 H 0.723 0.01 1 236 22 22 LYS HG3 H 0.723 0.01 1 237 22 22 LYS HD2 H 1.016 0.01 1 238 22 22 LYS HD3 H 1.016 0.01 1 239 22 22 LYS HE2 H 2.892 0.01 1 240 22 22 LYS HE3 H 2.892 0.01 1 241 22 22 LYS C C 178.455 0.01 1 242 22 22 LYS CA C 58.772 0.01 1 243 22 22 LYS CB C 31.922 0.01 1 244 22 22 LYS CG C 27.115 0.01 1 245 22 22 LYS CD C 26.405 0.01 1 246 22 22 LYS CE C 42.221 0.01 1 247 22 22 LYS N N 127.291 0.01 1 248 23 23 GLY H H 9.382 0.01 1 249 23 23 GLY HA2 H 3.702 0.01 2 250 23 23 GLY HA3 H 4.024 0.01 2 251 23 23 GLY C C 175.3 0.01 1 252 23 23 GLY CA C 45.495 0.01 1 253 23 23 GLY N N 118.212 0.01 1 254 24 24 GLY H H 8.248 0.01 1 255 24 24 GLY HA2 H 3.678 0.01 2 256 24 24 GLY HA3 H 4.193 0.01 2 257 24 24 GLY C C 173.098 0.01 1 258 24 24 GLY CA C 45.296 0.01 1 259 24 24 GLY N N 108.27 0.01 1 260 25 25 LYS H H 8.771 0.01 1 261 25 25 LYS HA H 4.226 0.01 1 262 25 25 LYS HB2 H 1.979 0.01 1 263 25 25 LYS HB3 H 1.979 0.01 1 264 25 25 LYS HG2 H 1.651 0.01 1 265 25 25 LYS HG3 H 1.651 0.01 1 266 25 25 LYS HD2 H 1.831 0.01 1 267 25 25 LYS HD3 H 1.831 0.01 1 268 25 25 LYS HE2 H 3.074 0.01 1 269 25 25 LYS HE3 H 3.074 0.01 1 270 25 25 LYS C C 179.741 0.01 1 271 25 25 LYS CA C 56.405 0.01 1 272 25 25 LYS CB C 34.069 0.01 1 273 25 25 LYS CG C 25.015 0.01 1 274 25 25 LYS CD C 29.321 0.01 1 275 25 25 LYS CE C 42.527 0.01 1 276 25 25 LYS N N 119.305 0.01 1 277 26 26 HIS H H 8.819 0.01 1 278 26 26 HIS HA H 5.015 0.01 1 279 26 26 HIS HB2 H 2.745 0.01 2 280 26 26 HIS HB3 H 3.05 0.01 2 281 26 26 HIS HD2 H 8.951 0.01 1 282 26 26 HIS C C 176.472 0.01 1 283 26 26 HIS CA C 56.321 0.01 1 284 26 26 HIS CB C 31.291 0.01 1 285 26 26 HIS N N 122.542 0.01 1 286 27 27 LYS H H 8.14 0.01 1 287 27 27 LYS HA H 4.64 0.01 1 288 27 27 LYS HE2 H 3.477 0.01 1 289 27 27 LYS HE3 H 3.477 0.01 1 290 27 27 LYS CA C 55.438 0.01 1 291 27 27 LYS N N 126.438 0.01 1 292 28 28 THR H H 7.895 0.01 1 293 28 28 THR HA H 3.037 0.01 1 294 28 28 THR HB H 3.026 0.01 1 295 28 28 THR HG2 H -0.068 0.01 1 296 28 28 THR C C 172.334 0.01 1 297 28 28 THR CA C 66.405 0.01 1 298 28 28 THR CB C 69.165 0.01 1 299 28 28 THR CG2 C 21.627 0.01 1 300 29 29 GLY H H 6.934 0.01 1 301 29 29 GLY HA2 H 2.101 0.01 1 302 29 29 GLY HA3 H 2.101 0.01 1 303 29 29 GLY CA C 37.77 0.01 1 304 29 29 GLY N N 100.174 0.01 1 305 30 30 PRO HA H 3.711 0.01 1 306 30 30 PRO HB3 H 1.329 0.01 1 307 30 30 PRO C C 178.203 0.01 1 308 30 30 PRO CA C 60.233 0.01 1 309 30 30 PRO CB C 29.826 0.01 1 310 31 31 ASN H H 11.549 0.01 1 311 31 31 ASN HA H 5.911 0.01 1 312 31 31 ASN HB2 H 2.855 0.01 2 313 31 31 ASN HB3 H 2.508 0.01 2 314 31 31 ASN C C 177.382 0.01 1 315 31 31 ASN CA C 56.396 0.01 1 316 31 31 ASN CB C 41.7 0.01 1 317 31 31 ASN N N 127.641 0.01 1 318 32 32 LEU H H 9.534 0.01 1 319 32 32 LEU HA H 4.966 0.01 1 320 32 32 LEU HB2 H 2.564 0.01 1 321 32 32 LEU HB3 H 2.564 0.01 1 322 32 32 LEU HG H 2.335 0.01 1 323 32 32 LEU HD1 H 2.069 0.01 1 324 32 32 LEU HD2 H 1.574 0.01 1 325 32 32 LEU C C 175.707 0.01 1 326 32 32 LEU CA C 54.644 0.01 1 327 32 32 LEU CB C 44.788 0.01 1 328 32 32 LEU CD2 C 27.907 0.01 1 329 32 32 LEU N N 122.593 0.01 1 330 33 33 HIS H H 8.07 0.01 1 331 33 33 HIS HD1 H 7.527 0.01 1 332 33 33 HIS C C 178.262 0.01 1 333 33 33 HIS CA C 61.802 0.01 1 334 33 33 HIS N N 120.713 0.01 1 335 34 34 GLY H H 8.969 0.01 1 336 34 34 GLY HA2 H 3.729 0.01 2 337 34 34 GLY HA3 H 3.96 0.01 2 338 34 34 GLY C C 174.58 0.01 1 339 34 34 GLY CA C 46.358 0.01 1 340 34 34 GLY N N 115.406 0.01 1 341 35 35 LEU H H 7.114 0.01 1 342 35 35 LEU HA H 3.593 0.01 1 343 35 35 LEU HB2 H 2.167 0.01 1 344 35 35 LEU HB3 H 2.167 0.01 1 345 35 35 LEU HG H 1.433 0.01 1 346 35 35 LEU HD1 H 0.433 0.01 1 347 35 35 LEU HD2 H 0.106 0.01 1 348 35 35 LEU C C 177.238 0.01 1 349 35 35 LEU CA C 58.403 0.01 1 350 35 35 LEU CB C 44.635 0.01 1 351 35 35 LEU CG C 19.596 0.01 1 352 35 35 LEU CD1 C 25.412 0.01 1 353 35 35 LEU CD2 C 27.071 0.01 1 354 35 35 LEU N N 117.613 0.01 1 355 36 36 PHE H H 8.604 0.01 1 356 36 36 PHE HA H 3.751 0.01 1 357 36 36 PHE HB2 H 3.161 0.01 2 358 36 36 PHE HB3 H 2.743 0.01 2 359 36 36 PHE HD1 H 6.848 0.01 1 360 36 36 PHE HD2 H 6.632 0.01 1 361 36 36 PHE HE1 H 6.764 0.01 1 362 36 36 PHE C C 177.954 0.01 1 363 36 36 PHE CA C 60.461 0.01 1 364 36 36 PHE CB C 37.505 0.01 1 365 36 36 PHE CD1 C 131.90 0.01 1 366 36 36 PHE CD2 C 130.50 0.01 1 367 36 36 PHE N N 112.666 0.01 1 368 37 37 GLY H H 9.282 0.01 1 369 37 37 GLY HA2 H 3.436 0.01 2 370 37 37 GLY HA3 H 4.359 0.01 2 371 37 37 GLY C C 173.567 0.01 1 372 37 37 GLY CA C 45.263 0.01 1 373 37 37 GLY N N 111.885 0.01 1 374 38 38 ARG H H 8.166 0.01 1 375 38 38 ARG HA H 4.618 0.01 1 376 38 38 ARG HB2 H 2.079 0.01 1 377 38 38 ARG HB3 H 2.079 0.01 1 378 38 38 ARG HG2 H 1.918 0.01 1 379 38 38 ARG HG3 H 1.918 0.01 1 380 38 38 ARG HD2 H 3.161 0.01 1 381 38 38 ARG HD3 H 3.161 0.01 1 382 38 38 ARG C C 175.127 0.01 1 383 38 38 ARG CA C 55.524 0.01 1 384 38 38 ARG CB C 33.658 0.01 1 385 38 38 ARG CG C 27.218 0.01 1 386 38 38 ARG CD C 45.331 0.01 1 387 38 38 ARG N N 124.259 0.01 1 388 39 39 LYS H H 8.066 0.01 1 389 39 39 LYS HA H 4.875 0.01 1 390 39 39 LYS HB2 H 1.562 0.01 1 391 39 39 LYS HB3 H 1.562 0.01 1 392 39 39 LYS HG2 H 1.355 0.01 1 393 39 39 LYS HG3 H 1.355 0.01 1 394 39 39 LYS HD2 H 1.401 0.01 1 395 39 39 LYS HD3 H 1.401 0.01 1 396 39 39 LYS HE2 H 2.827 0.01 1 397 39 39 LYS HE3 H 2.827 0.01 1 398 39 39 LYS C C 177.594 0.01 1 399 39 39 LYS CA C 55.876 0.01 1 400 39 39 LYS CB C 33.873 0.01 1 401 39 39 LYS CG C 25.967 0.01 1 402 39 39 LYS CD C 29.372 0.01 1 403 39 39 LYS CE C 42.252 0.01 1 404 39 39 LYS N N 121.624 0.01 1 405 40 40 THR H H 7.543 0.01 1 406 40 40 THR HA H 4.139 0.01 1 407 40 40 THR HB H 4.446 0.01 1 408 40 40 THR HG2 H 0.809 0.01 1 409 40 40 THR C C 176.908 0.01 1 410 40 40 THR CA C 61.858 0.01 1 411 40 40 THR CB C 69.194 0.01 1 412 40 40 THR CG2 C 23.32 0.01 1 413 40 40 THR N N 109.499 0.01 1 414 41 41 GLY H H 9.139 0.01 1 415 41 41 GLY HA2 H 1.202 0.01 2 416 41 41 GLY HA3 H 3.045 0.01 2 417 41 41 GLY C C 174.93 0.01 1 418 41 41 GLY CA C 46.206 0.01 1 419 41 41 GLY N N 109.984 0.01 1 420 42 42 GLN H H 7.683 0.01 1 421 42 42 GLN HA H 4.401 0.01 1 422 42 42 GLN HB2 H 2.088 0.01 1 423 42 42 GLN HB3 H 2.088 0.01 1 424 42 42 GLN HG2 H 2.078 0.01 1 425 42 42 GLN HG3 H 2.078 0.01 1 426 42 42 GLN HE21 H 6.826 0.01 2 427 42 42 GLN HE22 H 7.412 0.01 2 428 42 42 GLN C C 175.969 0.01 1 429 42 42 GLN CA C 54.94 0.01 1 430 42 42 GLN CB C 30.233 0.01 1 431 42 42 GLN CG C 34.064 0.01 1 432 42 42 GLN N N 113.478 0.01 1 433 42 42 GLN NE2 N 113.962 0.01 1 434 43 43 ALA H H 8.037 0.01 1 435 43 43 ALA HA H 4.756 0.01 1 436 43 43 ALA HB H 1.416 0.01 1 437 43 43 ALA CA C 51.91 0.01 1 438 43 43 ALA CB C 19.032 0.01 1 439 43 43 ALA N N 125.988 0.01 1 440 44 44 PRO HG2 H 2.059 0.01 1 441 44 44 PRO HG3 H 2.059 0.01 1 442 44 44 PRO HD2 H 3.832 0.01 1 443 44 44 PRO HD3 H 3.832 0.01 1 444 45 45 GLY H H 8.898 0.01 1 445 45 45 GLY HA2 H 3.669 0.01 2 446 45 45 GLY HA3 H 4.245 0.01 2 447 45 45 GLY C C 172.874 0.01 1 448 45 45 GLY CA C 46.173 0.01 1 449 46 46 PHE H H 6.831 0.01 1 450 46 46 PHE HA H 3.64 0.01 1 451 46 46 PHE HB2 H 1.677 0.01 2 452 46 46 PHE HB3 H 0.616 0.01 2 453 46 46 PHE HD1 H 7.235 0.01 1 454 46 46 PHE HD2 H 7.235 0.01 1 455 46 46 PHE C C 173.43 0.01 1 456 46 46 PHE CA C 56.857 0.01 1 457 46 46 PHE CB C 40.298 0.01 1 458 46 46 PHE N N 120.026 0.01 1 459 47 47 THR H H 6.703 0.01 1 460 47 47 THR HA H 3.745 0.01 1 461 47 47 THR HB H 3.144 0.01 1 462 47 47 THR HG2 H 0.678 0.01 1 463 47 47 THR C C 171.71 0.01 1 464 47 47 THR CA C 61.398 0.01 1 465 47 47 THR CB C 67.744 0.01 1 466 47 47 THR CG2 C 21.687 0.01 1 467 47 47 THR N N 124.028 0.01 1 468 48 48 TYR H H 7.958 0.01 1 469 48 48 TYR HA H 4.079 0.01 1 470 48 48 TYR HB2 H 3.107 0.01 2 471 48 48 TYR HB3 H 2.343 0.01 2 472 48 48 TYR HD2 H 6.575 0.01 1 473 48 48 TYR C C 178.877 0.01 1 474 48 48 TYR CA C 57.975 0.01 1 475 48 48 TYR CB C 41.924 0.01 1 476 48 48 TYR N N 127.004 0.01 1 477 49 49 THR H H 9.604 0.01 1 478 49 49 THR HA H 4.134 0.01 1 479 49 49 THR HB H 4.648 0.01 1 480 49 49 THR HG2 H 1.503 0.01 1 481 49 49 THR C C 176.431 0.01 1 482 49 49 THR CA C 62.52 0.01 1 483 49 49 THR CB C 71.711 0.01 1 484 49 49 THR CG2 C 22.829 0.01 1 485 49 49 THR N N 112.939 0.01 1 486 50 50 ASP H H 8.83 0.01 1 487 50 50 ASP HA H 4.22 0.01 1 488 50 50 ASP HB2 H 2.585 0.01 1 489 50 50 ASP HB3 H 2.585 0.01 1 490 50 50 ASP C C 178.458 0.01 1 491 50 50 ASP CA C 57.728 0.01 1 492 50 50 ASP CB C 39.986 0.01 1 493 50 50 ASP N N 123.168 0.01 1 494 51 51 ALA H H 8.043 0.01 1 495 51 51 ALA HA H 4.155 0.01 1 496 51 51 ALA HB H 1.606 0.01 1 497 51 51 ALA C C 180.119 0.01 1 498 51 51 ALA CA C 55.626 0.01 1 499 51 51 ALA CB C 19.406 0.01 1 500 51 51 ALA N N 120.162 0.01 1 501 52 52 ASN H H 8.548 0.01 1 502 52 52 ASN HA H 4.661 0.01 1 503 52 52 ASN HB2 H 3.135 0.01 1 504 52 52 ASN HB3 H 3.135 0.01 1 505 52 52 ASN HD21 H 6.911 0.01 1 506 52 52 ASN HD22 H 7.586 0.01 1 507 52 52 ASN C C 179.386 0.01 1 508 52 52 ASN CA C 55.377 0.01 1 509 52 52 ASN CB C 40.692 0.01 1 510 52 52 ASN N N 117.588 0.01 1 511 53 53 LYS H H 8.617 0.01 1 512 53 53 LYS HA H 3.723 0.01 1 513 53 53 LYS HB2 H 1.836 0.01 1 514 53 53 LYS HB3 H 1.836 0.01 1 515 53 53 LYS HG2 H 1.386 0.01 1 516 53 53 LYS HG3 H 1.386 0.01 1 517 53 53 LYS HD2 H 1.725 0.01 1 518 53 53 LYS HD3 H 1.725 0.01 1 519 53 53 LYS HE2 H 2.803 0.01 1 520 53 53 LYS HE3 H 2.803 0.01 1 521 53 53 LYS C C 177.884 0.01 1 522 53 53 LYS CA C 59.869 0.01 1 523 53 53 LYS CB C 32.737 0.01 1 524 53 53 LYS CG C 24.837 0.01 1 525 53 53 LYS CD C 29.264 0.01 1 526 53 53 LYS CE C 42.481 0.01 1 527 53 53 LYS N N 121.697 0.01 1 528 54 54 ASN H H 8.155 0.01 1 529 54 54 ASN HA H 4.715 0.01 1 530 54 54 ASN HB2 H 2.917 0.01 2 531 54 54 ASN HB3 H 2.714 0.01 2 532 54 54 ASN HD21 H 7.44 0.01 2 533 54 54 ASN HD22 H 7.003 0.01 2 534 54 54 ASN C C 176.487 0.01 1 535 54 54 ASN CA C 53.587 0.01 1 536 54 54 ASN CB C 39.383 0.01 1 537 54 54 ASN N N 113.128 0.01 1 538 54 54 ASN ND2 N 112.724 0.01 1 539 55 55 LYS H H 6.992 0.01 1 540 55 55 LYS HA H 4.247 0.01 1 541 55 55 LYS HB2 H 2.172 0.01 1 542 55 55 LYS HB3 H 2.172 0.01 1 543 55 55 LYS HG2 H 1.332 0.01 1 544 55 55 LYS HG3 H 1.332 0.01 1 545 55 55 LYS HE2 H 3.011 0.01 1 546 55 55 LYS HE3 H 3.011 0.01 1 547 55 55 LYS C C 178.095 0.01 1 548 55 55 LYS CA C 58.631 0.01 1 549 55 55 LYS CB C 30.548 0.01 1 550 55 55 LYS CG C 24.509 0.01 1 551 55 55 LYS CD C 31.047 0.01 1 552 55 55 LYS CE C 42.209 0.01 1 553 55 55 LYS N N 121.902 0.01 1 554 56 56 GLY H H 7.814 0.01 1 555 56 56 GLY HA2 H 3.701 0.01 1 556 56 56 GLY HA3 H 3.796 0.01 1 557 56 56 GLY C C 174.871 0.01 1 558 56 56 GLY CA C 47.054 0.01 1 559 56 56 GLY N N 103.464 0.01 1 560 57 57 ILE H H 6.52 0.01 1 561 57 57 ILE HA H 4.463 0.01 1 562 57 57 ILE HB H 1.866 0.01 1 563 57 57 ILE HG12 H 1.147 0.01 1 564 57 57 ILE HG2 H 0.788 0.01 1 565 57 57 ILE HD1 H -0.387 0.01 1 566 57 57 ILE C C 174.39 0.01 1 567 57 57 ILE CA C 58.054 0.01 1 568 57 57 ILE CB C 41.305 0.01 1 569 57 57 ILE CG1 C 26.675 0.01 1 570 57 57 ILE CG2 C 22.561 0.01 1 571 57 57 ILE CD1 C 14.536 0.01 1 572 57 57 ILE N N 111.554 0.01 1 573 58 58 THR H H 8.234 0.01 1 574 58 58 THR HA H 4.123 0.01 1 575 58 58 THR HB H 3.737 0.01 1 576 58 58 THR HG2 H 0.902 0.01 1 577 58 58 THR C C 175.074 0.01 1 578 58 58 THR CA C 62.197 0.01 1 579 58 58 THR CB C 70.074 0.01 1 580 58 58 THR CG2 C 21.644 0.01 1 581 58 58 THR N N 116.798 0.01 1 582 59 59 TRP H H 8.719 0.01 1 583 59 59 TRP HA H 4.654 0.01 1 584 59 59 TRP HB2 H 3.575 0.01 2 585 59 59 TRP HB3 H 2.098 0.01 2 586 59 59 TRP HD1 H 7.549 0.01 1 587 59 59 TRP HE1 H 9.532 0.01 1 588 59 59 TRP C C 174.014 0.01 1 589 59 59 TRP CA C 57.586 0.01 1 590 59 59 TRP CB C 30.013 0.01 1 591 59 59 TRP N N 129.587 0.01 1 592 59 59 TRP NE1 N 125.562 0.01 1 593 60 60 LYS H H 7.963 0.01 1 594 60 60 LYS HA H 4.267 0.01 1 595 60 60 LYS HB2 H 2.293 0.01 1 596 60 60 LYS HB3 H 2.293 0.01 1 597 60 60 LYS HG2 H 1.612 0.01 1 598 60 60 LYS HG3 H 1.612 0.01 1 599 60 60 LYS HD2 H 1.415 0.01 2 600 60 60 LYS HD3 H 1.986 0.01 2 601 60 60 LYS HE2 H 2.921 0.01 1 602 60 60 LYS HE3 H 2.921 0.01 1 603 60 60 LYS C C 174.984 0.01 1 604 60 60 LYS CA C 55.062 0.01 1 605 60 60 LYS CB C 34.414 0.01 1 606 60 60 LYS CG C 22.78 0.01 1 607 60 60 LYS CD C 25.392 0.01 1 608 60 60 LYS CE C 42.636 0.01 1 609 60 60 LYS N N 120.541 0.01 1 610 61 61 GLU H H 10.495 0.01 1 611 61 61 GLU HA H 3.605 0.01 1 612 61 61 GLU HB2 H 2.076 0.01 1 613 61 61 GLU HB3 H 2.076 0.01 1 614 61 61 GLU HG2 H 2.391 0.01 1 615 61 61 GLU HG3 H 2.391 0.01 1 616 61 61 GLU C C 178.295 0.01 1 617 61 61 GLU CA C 63.716 0.01 1 618 61 61 GLU CB C 28.912 0.01 1 619 61 61 GLU CG C 38.075 0.01 1 620 61 61 GLU N N 123.394 0.01 1 621 62 62 GLU H H 9.539 0.01 1 622 62 62 GLU HA H 3.923 0.01 1 623 62 62 GLU HB2 H 2.012 0.01 1 624 62 62 GLU HB3 H 2.012 0.01 1 625 62 62 GLU HG2 H 2.354 0.01 1 626 62 62 GLU HG3 H 2.354 0.01 1 627 62 62 GLU C C 179.891 0.01 1 628 62 62 GLU CA C 61.03 0.01 1 629 62 62 GLU CB C 29.784 0.01 1 630 62 62 GLU CG C 37.137 0.01 1 631 62 62 GLU N N 114.897 0.01 1 632 63 63 THR H H 7.02 0.01 1 633 63 63 THR HA H 4.334 0.01 1 634 63 63 THR HB H 4.517 0.01 1 635 63 63 THR HG2 H 1.349 0.01 1 636 63 63 THR C C 177.676 0.01 1 637 63 63 THR CA C 63.27 0.01 1 638 63 63 THR CB C 69.394 0.01 1 639 63 63 THR CG2 C 24.724 0.01 1 640 63 63 THR N N 108.917 0.01 1 641 64 64 LEU H H 8.486 0.01 1 642 64 64 LEU HA H 3.795 0.01 1 643 64 64 LEU HB2 H 1.512 0.01 1 644 64 64 LEU HB3 H 1.512 0.01 1 645 64 64 LEU HG H 0.46 0.01 1 646 64 64 LEU HD1 H -0.279 0.01 1 647 64 64 LEU HD2 H -0.609 0.01 1 648 64 64 LEU C C 178.677 0.01 1 649 64 64 LEU CA C 58.403 0.01 1 650 64 64 LEU CB C 42.505 0.01 1 651 64 64 LEU CD1 C 27.293 0.01 1 652 64 64 LEU CD2 C 23.65 0.01 1 653 64 64 LEU N N 122.453 0.01 1 654 65 65 MET H H 8.201 0.01 1 655 65 65 MET HA H 3.612 0.01 1 656 65 65 MET HB2 H 2.461 0.01 1 657 65 65 MET HB3 H 2.461 0.01 1 658 65 65 MET HG2 H 2.127 0.01 2 659 65 65 MET HG3 H 1.912 0.01 2 660 65 65 MET HE H 1.894 0.01 1 661 65 65 MET C C 177.829 0.01 1 662 65 65 MET CA C 58.337 0.01 1 663 65 65 MET CB C 32.07 0.01 1 664 65 65 MET CG C 31.813 0.01 1 665 65 65 MET CE C 16.995 0.01 1 666 65 65 MET N N 118.821 0.01 1 667 66 66 GLU H H 6.614 0.01 1 668 66 66 GLU HA H 4.329 0.01 1 669 66 66 GLU HB2 H 2.343 0.01 2 670 66 66 GLU HB3 H 2.063 0.01 2 671 66 66 GLU HG2 H 2.023 0.01 2 672 66 66 GLU HG3 H 2.456 0.01 2 673 66 66 GLU C C 177.843 0.01 1 674 66 66 GLU CA C 58.5 0.01 1 675 66 66 GLU CB C 31.176 0.01 1 676 66 66 GLU CG C 36.603 0.01 1 677 66 66 GLU N N 118.013 0.01 1 678 67 67 TYR H H 8.055 0.01 1 679 67 67 TYR HA H 3.958 0.01 1 680 67 67 TYR HB2 H 3.232 0.01 2 681 67 67 TYR HB3 H 2.565 0.01 2 682 67 67 TYR HD1 H 6.543 0.01 1 683 67 67 TYR HD2 H 6.426 0.01 1 684 67 67 TYR C C 177.174 0.01 1 685 67 67 TYR CA C 60.431 0.01 1 686 67 67 TYR CB C 40.597 0.01 1 687 67 67 TYR CD2 C 124.442 0.01 1 688 67 67 TYR N N 121.476 0.01 1 689 68 68 LEU H H 8.057 0.01 1 690 68 68 LEU HA H 2.573 0.01 1 691 68 68 LEU HB2 H 1.064 0.01 1 692 68 68 LEU HB3 H 1.064 0.01 1 693 68 68 LEU HG H 0.044 0.01 1 694 68 68 LEU HD1 H -0.675 0.01 1 695 68 68 LEU HD2 H -2.806 0.01 1 696 68 68 LEU C C 176.974 0.01 1 697 68 68 LEU CA C 55.952 0.01 1 698 68 68 LEU CB C 29.589 0.01 1 699 68 68 LEU CG C 41.475 0.01 1 700 68 68 LEU CD1 C 25.177 0.01 1 701 68 68 LEU CD2 C 19.988 0.01 1 702 68 68 LEU N N 111.349 0.01 1 703 69 69 GLU H H 6.78 0.01 1 704 69 69 GLU HA H 3.823 0.01 1 705 69 69 GLU HB2 H 1.669 0.01 1 706 69 69 GLU HB3 H 1.669 0.01 1 707 69 69 GLU HG2 H 2.141 0.01 1 708 69 69 GLU HG3 H 2.141 0.01 1 709 69 69 GLU C C 176.671 0.01 1 710 69 69 GLU CA C 58.972 0.01 1 711 69 69 GLU CB C 29.991 0.01 1 712 69 69 GLU CG C 36.877 0.01 1 713 69 69 GLU N N 119.386 0.01 1 714 70 70 ASN H H 6.648 0.01 1 715 70 70 ASN HA H 4.335 0.01 1 716 70 70 ASN HB2 H 3.169 0.01 1 717 70 70 ASN HD21 H 7.809 0.01 2 718 70 70 ASN HD22 H 7.296 0.01 2 719 70 70 ASN CA C 52.079 0.01 1 720 70 70 ASN CB C 38.2 0.01 1 721 70 70 ASN N N 105.939 0.01 1 722 70 70 ASN ND2 N 110.069 0.01 1 723 71 71 PRO HA H 5.411 0.01 1 724 71 71 PRO HB2 H 4.929 0.01 2 725 71 71 PRO HB3 H 5.162 0.01 2 726 71 71 PRO HG2 H 2.103 0.01 1 727 71 71 PRO HD2 H 4.284 0.01 2 728 71 71 PRO HD3 H 3.614 0.01 2 729 71 71 PRO C C 178.905 0.01 1 730 71 71 PRO CA C 68.134 0.01 1 731 71 71 PRO CB C 34.099 0.01 1 732 71 71 PRO CD C 50.393 0.01 1 733 72 72 LYS H H 9.396 0.01 1 734 72 72 LYS HA H 5.203 0.01 1 735 72 72 LYS HB2 H 2.734 0.01 1 736 72 72 LYS HB3 H 2.734 0.01 1 737 72 72 LYS HG2 H 2.325 0.01 1 738 72 72 LYS HG3 H 2.325 0.01 1 739 72 72 LYS HD2 H 2.618 0.01 1 740 72 72 LYS HD3 H 2.618 0.01 1 741 72 72 LYS HE2 H 3.524 0.01 1 742 72 72 LYS HE3 H 3.524 0.01 1 743 72 72 LYS C C 178.668 0.01 1 744 72 72 LYS CA C 59.533 0.01 1 745 72 72 LYS CB C 33.194 0.01 1 746 72 72 LYS CG C 26.271 0.01 1 747 72 72 LYS CD C 31.41 0.01 1 748 72 72 LYS CE C 42.423 0.01 1 749 72 72 LYS N N 115.879 0.01 1 750 73 73 LYS H H 7.781 0.01 1 751 73 73 LYS HA H 4.453 0.01 1 752 73 73 LYS HB2 H 2.035 0.01 1 753 73 73 LYS HB3 H 2.035 0.01 1 754 73 73 LYS HG2 H 1.66 0.01 1 755 73 73 LYS HG3 H 1.66 0.01 1 756 73 73 LYS HE2 H 3.176 0.01 1 757 73 73 LYS HE3 H 3.176 0.01 1 758 73 73 LYS C C 179.369 0.01 1 759 73 73 LYS CA C 58.516 0.01 1 760 73 73 LYS CB C 33.855 0.01 1 761 73 73 LYS CG C 26.211 0.01 1 762 73 73 LYS CD C 30.392 0.01 1 763 73 73 LYS CE C 42.669 0.01 1 764 73 73 LYS N N 119.836 0.01 1 765 74 74 TYR H H 8.096 0.01 1 766 74 74 TYR HA H 4.732 0.01 1 767 74 74 TYR HB2 H 4.092 0.01 2 768 74 74 TYR HB3 H 3.822 0.01 2 769 74 74 TYR HD1 H 7.671 0.01 1 770 74 74 TYR HD2 H 6.582 0.01 1 771 74 74 TYR C C 176.66 0.01 1 772 74 74 TYR CA C 62.128 0.01 1 773 74 74 TYR CB C 40.92 0.01 1 774 74 74 TYR N N 120.782 0.01 1 775 75 75 ILE H H 9.422 0.01 1 776 75 75 ILE HG2 H 1.289 0.01 1 777 75 75 ILE HD1 H 2.019 0.01 1 778 75 75 ILE CA C 60.018 0.01 1 779 75 75 ILE CG2 C 19.655 0.01 1 780 75 75 ILE CD1 C 13.899 0.01 1 781 75 75 ILE N N 115.452 0.01 1 782 76 76 PRO HA H 5.179 0.01 1 783 76 76 PRO HB2 H 2.252 0.01 1 784 76 76 PRO HB3 H 2.252 0.01 1 785 76 76 PRO HG2 H 2.06 0.01 1 786 76 76 PRO HG3 H 2.06 0.01 1 787 76 76 PRO HD2 H 4.2 0.01 2 788 76 76 PRO HD3 H 3.88 0.01 2 789 76 76 PRO C C 179.422 0.01 1 790 76 76 PRO CA C 64.964 0.01 1 791 76 76 PRO CB C 31.841 0.01 1 792 76 76 PRO CD C 51.426 0.01 1 793 77 77 GLY H H 9.324 0.01 1 794 77 77 GLY HA2 H 4.007 0.01 2 795 77 77 GLY HA3 H 4.574 0.01 2 796 77 77 GLY C C 176.491 0.01 1 797 77 77 GLY CA C 45.161 0.01 1 798 77 77 GLY N N 111.897 0.01 1 799 78 78 THR H H 8.977 0.01 1 800 78 78 THR HA H 5.253 0.01 1 801 78 78 THR HB H 5.89 0.01 1 802 78 78 THR HG2 H 3.459 0.01 1 803 78 78 THR C C 173.519 0.01 1 804 78 78 THR CA C 62.269 0.01 1 805 78 78 THR CB C 71 0.01 1 806 78 78 THR CG2 C 21.913 0.01 1 807 78 78 THR N N 115.453 0.01 1 808 79 79 LYS H H 8.233 0.01 1 809 79 79 LYS HA H 4.906 0.01 1 810 79 79 LYS HD2 H 1.446 0.01 1 811 79 79 LYS HD3 H 1.446 0.01 1 812 79 79 LYS C C 175.167 0.01 1 813 79 79 LYS CA C 55.692 0.01 1 814 79 79 LYS CB C 32.367 0.01 1 815 79 79 LYS CG C 24.42 0.01 1 816 79 79 LYS N N 124.047 0.01 1 817 80 80 MET H H 9.208 0.01 1 818 80 80 MET HA H 2.801 0.01 1 819 80 80 MET C C 175.469 0.01 1 820 80 80 MET CA C 64.697 0.01 1 821 80 80 MET CB C 33.818 0.01 1 822 80 80 MET N N 123.146 0.01 1 823 81 81 ILE H H 8.516 0.01 1 824 81 81 ILE HA H 5.05 0.01 1 825 81 81 ILE HB H 2.095 0.01 1 826 81 81 ILE HG12 H 1.376 0.01 1 827 81 81 ILE HG2 H 1.081 0.01 1 828 81 81 ILE HD1 H 0.919 0.01 1 829 81 81 ILE C C 175.576 0.01 1 830 81 81 ILE CA C 61.361 0.01 1 831 81 81 ILE CB C 35.892 0.01 1 832 81 81 ILE CG2 C 17.889 0.01 1 833 81 81 ILE CD1 C 11.834 0.01 1 834 81 81 ILE N N 135.607 0.01 1 835 82 82 PHE H H 8.928 0.01 1 836 82 82 PHE HA H 3.52 0.01 1 837 82 82 PHE HB2 H 2.897 0.01 1 838 82 82 PHE HB3 H 2.897 0.01 1 839 82 82 PHE HD1 H 6.708 0.01 1 840 82 82 PHE HD2 H 6.708 0.01 1 841 82 82 PHE CA C 59.849 0.01 1 842 82 82 PHE CB C 44.42 0.01 1 843 82 82 PHE N N 126.603 0.01 1 844 83 83 ALA HB H 1.719 0.01 1 845 83 83 ALA CB C 40.141 0.01 1 846 84 84 GLY H H 4.719 0.01 1 847 84 84 GLY HA2 H 4.364 0.01 2 848 84 84 GLY HA3 H 2.861 0.01 2 849 84 84 GLY C C 172.206 0.01 1 850 84 84 GLY CA C 43.506 0.01 1 851 84 84 GLY N N 100.443 0.01 1 852 85 85 ILE H H 7.972 0.01 1 853 85 85 ILE HA H 3.841 0.01 1 854 85 85 ILE HB H 0.784 0.01 1 855 85 85 ILE HG2 H 0.522 0.01 1 856 85 85 ILE HD1 H -0.246 0.01 1 857 85 85 ILE C C 175.135 0.01 1 858 85 85 ILE CA C 59.341 0.01 1 859 85 85 ILE CB C 39.221 0.01 1 860 85 85 ILE CG1 C 26.087 0.01 1 861 85 85 ILE CG2 C 18.69 0.01 1 862 85 85 ILE CD1 C 13.79 0.01 1 863 85 85 ILE N N 121.145 0.01 1 864 86 86 LYS H H 8.407 0.01 1 865 86 86 LYS HA H 3.935 0.01 1 866 86 86 LYS HB2 H 1.666 0.01 1 867 86 86 LYS HB3 H 1.666 0.01 1 868 86 86 LYS HG2 H 1.339 0.01 1 869 86 86 LYS HG3 H 1.339 0.01 1 870 86 86 LYS HD2 H 1.595 0.01 1 871 86 86 LYS HD3 H 1.595 0.01 1 872 86 86 LYS HE2 H 2.845 0.01 1 873 86 86 LYS HE3 H 2.845 0.01 1 874 86 86 LYS C C 178.878 0.01 1 875 86 86 LYS CA C 58.742 0.01 1 876 86 86 LYS CB C 32.805 0.01 1 877 86 86 LYS CG C 25.224 0.01 1 878 86 86 LYS CD C 29.941 0.01 1 879 86 86 LYS CE C 42.493 0.01 1 880 86 86 LYS N N 127.686 0.01 1 881 87 87 LYS H H 8.192 0.01 1 882 87 87 LYS HA H 4.125 0.01 1 883 87 87 LYS HG2 H 1.482 0.01 1 884 87 87 LYS HG3 H 1.482 0.01 1 885 87 87 LYS HE2 H 2.859 0.01 1 886 87 87 LYS HE3 H 2.859 0.01 1 887 87 87 LYS CA C 57.666 0.01 1 888 87 87 LYS N N 120.624 0.01 1 889 88 88 LYS H H 8.953 0.01 1 890 88 88 LYS HA H 3.47 0.01 1 891 88 88 LYS HB2 H 1.734 0.01 1 892 88 88 LYS HB3 H 1.734 0.01 1 893 88 88 LYS HG2 H 1.219 0.01 1 894 88 88 LYS HG3 H 1.219 0.01 1 895 88 88 LYS HD2 H 1.56 0.01 1 896 88 88 LYS HD3 H 1.56 0.01 1 897 88 88 LYS HE2 H 2.837 0.01 1 898 88 88 LYS HE3 H 2.837 0.01 1 899 88 88 LYS C C 178.422 0.01 1 900 88 88 LYS CA C 60.893 0.01 1 901 88 88 LYS CB C 32.773 0.01 1 902 88 88 LYS CG C 25.993 0.01 1 903 88 88 LYS CD C 29.742 0.01 1 904 88 88 LYS CE C 42.15 0.01 1 905 88 88 LYS N N 129.496 0.01 1 906 89 89 THR H H 8.168 0.01 1 907 89 89 THR HA H 3.886 0.01 1 908 89 89 THR HB H 3.983 0.01 1 909 89 89 THR HG2 H 1.189 0.01 1 910 89 89 THR C C 176.16 0.01 1 911 89 89 THR CA C 65.219 0.01 1 912 89 89 THR CB C 68.202 0.01 1 913 89 89 THR CG2 C 22.94 0.01 1 914 89 89 THR N N 110.431 0.01 1 915 90 90 GLU H H 6.051 0.01 1 916 90 90 GLU HA H 3.942 0.01 1 917 90 90 GLU HB2 H 1.615 0.01 1 918 90 90 GLU HB3 H 1.615 0.01 1 919 90 90 GLU HG2 H 2.035 0.01 1 920 90 90 GLU HG3 H 2.035 0.01 1 921 90 90 GLU C C 178.756 0.01 1 922 90 90 GLU CA C 58.68 0.01 1 923 90 90 GLU CB C 30.317 0.01 1 924 90 90 GLU CG C 37.6 0.01 1 925 90 90 GLU N N 119.164 0.01 1 926 91 91 ARG H H 7.096 0.01 1 927 91 91 ARG HA H 3.179 0.01 1 928 91 91 ARG HB2 H 1.259 0.01 1 929 91 91 ARG HB3 H 1.259 0.01 1 930 91 91 ARG HD2 H 2.931 0.01 1 931 91 91 ARG HD3 H 2.931 0.01 1 932 91 91 ARG C C 177.637 0.01 1 933 91 91 ARG CA C 61.72 0.01 1 934 91 91 ARG CB C 31.311 0.01 1 935 91 91 ARG N N 117.465 0.01 1 936 92 92 GLU H H 8.252 0.01 1 937 92 92 GLU HA H 3.533 0.01 1 938 92 92 GLU HB2 H 2.034 0.01 1 939 92 92 GLU HB3 H 2.034 0.01 1 940 92 92 GLU HG2 H 2.204 0.01 1 941 92 92 GLU HG3 H 2.204 0.01 1 942 92 92 GLU C C 180.174 0.01 1 943 92 92 GLU CA C 59.783 0.01 1 944 92 92 GLU CB C 29.837 0.01 1 945 92 92 GLU CG C 37.501 0.01 1 946 92 92 GLU N N 118.048 0.01 1 947 93 93 ASP H H 8.177 0.01 1 948 93 93 ASP HA H 4.454 0.01 1 949 93 93 ASP HB2 H 2.371 0.01 1 950 93 93 ASP HB3 H 2.371 0.01 1 951 93 93 ASP C C 177.791 0.01 1 952 93 93 ASP CA C 58.371 0.01 1 953 93 93 ASP CB C 39.567 0.01 1 954 93 93 ASP N N 123.093 0.01 1 955 94 94 LEU H H 7.942 0.01 1 956 94 94 LEU HA H 3.772 0.01 1 957 94 94 LEU HB2 H 1.411 0.01 2 958 94 94 LEU HB3 H 1.027 0.01 2 959 94 94 LEU HG H 0.628 0.01 1 960 94 94 LEU HD1 H 0.562 0.01 1 961 94 94 LEU HD2 H -0.304 0.01 1 962 94 94 LEU C C 178.413 0.01 1 963 94 94 LEU CA C 58.472 0.01 1 964 94 94 LEU CB C 41.515 0.01 1 965 94 94 LEU CD1 C 23.937 0.01 1 966 94 94 LEU CD2 C 27.599 0.01 1 967 94 94 LEU N N 121.052 0.01 1 968 95 95 ILE H H 8.388 0.01 1 969 95 95 ILE HA H 3.07 0.01 1 970 95 95 ILE HB H 1.622 0.01 1 971 95 95 ILE HG12 H 0.749 0.01 1 972 95 95 ILE HG2 H 0.797 0.01 1 973 95 95 ILE HD1 H 0.395 0.01 1 974 95 95 ILE C C 176.377 0.01 1 975 95 95 ILE CA C 66.087 0.01 1 976 95 95 ILE CB C 37.798 0.01 1 977 95 95 ILE CG1 C 31.658 0.01 1 978 95 95 ILE CG2 C 18.159 0.01 1 979 95 95 ILE CD1 C 14.701 0.01 1 980 95 95 ILE N N 119.807 0.01 1 981 96 96 ALA H H 7.768 0.01 1 982 96 96 ALA HA H 3.891 0.01 1 983 96 96 ALA HB H 1.211 0.01 1 984 96 96 ALA C C 180.944 0.01 1 985 96 96 ALA CA C 55.411 0.01 1 986 96 96 ALA CB C 17.6 0.01 1 987 96 96 ALA N N 123.152 0.01 1 988 97 97 TYR H H 7.909 0.01 1 989 97 97 TYR HA H 4.124 0.01 1 990 97 97 TYR HB2 H 3.506 0.01 2 991 97 97 TYR HB3 H 2.757 0.01 2 992 97 97 TYR HD1 H 6.465 0.01 1 993 97 97 TYR HD2 H 7.162 0.01 1 994 97 97 TYR C C 176.502 0.01 1 995 97 97 TYR CA C 62.043 0.01 1 996 97 97 TYR CB C 37.649 0.01 1 997 97 97 TYR N N 118.271 0.01 1 998 98 98 LEU H H 8.706 0.01 1 999 98 98 LEU HA H 3.317 0.01 1 1000 98 98 LEU HB2 H 1.773 0.01 1 1001 98 98 LEU HB3 H 1.773 0.01 1 1002 98 98 LEU HG H 1.022 0.01 1 1003 98 98 LEU HD1 H -0.166 0.01 1 1004 98 98 LEU HD2 H 0.424 0.01 1 1005 98 98 LEU C C 179.347 0.01 1 1006 98 98 LEU CA C 57.975 0.01 1 1007 98 98 LEU CB C 42.1 0.01 1 1008 98 98 LEU CD1 C 25.262 0.01 1 1009 98 98 LEU CD2 C 23.224 0.01 1 1010 98 98 LEU N N 119.198 0.01 1 1011 99 99 LYS H H 8.801 0.01 1 1012 99 99 LYS HA H 2.469 0.01 1 1013 99 99 LYS HB2 H 1.434 0.01 1 1014 99 99 LYS HB3 H 1.434 0.01 1 1015 99 99 LYS HG2 H 1.116 0.01 1 1016 99 99 LYS HG3 H 1.116 0.01 1 1017 99 99 LYS HD2 H 0.163 0.01 1 1018 99 99 LYS HD3 H 0.163 0.01 1 1019 99 99 LYS HE2 H 0.709 0.01 1 1020 99 99 LYS HE3 H 0.709 0.01 1 1021 99 99 LYS C C 177.135 0.01 1 1022 99 99 LYS CA C 59.569 0.01 1 1023 99 99 LYS CB C 32.273 0.01 1 1024 99 99 LYS CG C 24.869 0.01 1 1025 99 99 LYS CD C 29.64 0.01 1 1026 99 99 LYS CE C 42.282 0.01 1 1027 99 99 LYS N N 124.16 0.01 1 1028 100 100 LYS H H 6.728 0.01 1 1029 100 100 LYS HA H 4.058 0.01 1 1030 100 100 LYS HB2 H 1.708 0.01 1 1031 100 100 LYS HB3 H 1.708 0.01 1 1032 100 100 LYS HG2 H 1.279 0.01 1 1033 100 100 LYS HG3 H 1.279 0.01 1 1034 100 100 LYS HD2 H 1.648 0.01 1 1035 100 100 LYS HD3 H 1.648 0.01 1 1036 100 100 LYS HE2 H 2.992 0.01 1 1037 100 100 LYS HE3 H 2.992 0.01 1 1038 100 100 LYS C C 178.925 0.01 1 1039 100 100 LYS CA C 58.206 0.01 1 1040 100 100 LYS CB C 33.716 0.01 1 1041 100 100 LYS CG C 24.799 0.01 1 1042 100 100 LYS CD C 30.075 0.01 1 1043 100 100 LYS CE C 42.435 0.01 1 1044 100 100 LYS N N 117.416 0.01 1 1045 101 101 ALA H H 8.6 0.01 1 1046 101 101 ALA HA H 4.017 0.01 1 1047 101 101 ALA HB H 0.734 0.01 1 1048 101 101 ALA C C 180.023 0.01 1 1049 101 101 ALA CA C 55.191 0.01 1 1050 101 101 ALA CB C 19.281 0.01 1 1051 101 101 ALA N N 119.942 0.01 1 1052 102 102 THR H H 7.874 0.01 1 1053 102 102 THR HA H 4.58 0.01 1 1054 102 102 THR HB H 4.848 0.01 1 1055 102 102 THR HG2 H 1.255 0.01 1 1056 102 102 THR C C 173.419 0.01 1 1057 102 102 THR CA C 62.434 0.01 1 1058 102 102 THR CB C 69.7 0.01 1 1059 102 102 THR CG2 C 22.93 0.01 1 1060 102 102 THR N N 102.435 0.01 1 1061 103 103 ASN H H 7.11 0.01 1 1062 103 103 ASN HA H 4.922 0.01 1 1063 103 103 ASN HB2 H 2.823 0.01 2 1064 103 103 ASN HB3 H 2.523 0.01 2 1065 103 103 ASN HD21 H 6.42 0.01 2 1066 103 103 ASN HD22 H 7.894 0.01 2 1067 103 103 ASN C C 174.247 0.01 1 1068 103 103 ASN CA C 53.053 0.01 1 1069 103 103 ASN CB C 42.095 0.01 1 1070 103 103 ASN N N 119.206 0.01 1 1071 103 103 ASN ND2 N 114.494 0.01 1 1072 104 104 GLU H H 7.405 0.01 1 1073 104 104 GLU HA H 4.293 0.01 1 1074 104 104 GLU HB2 H 2.059 0.01 1 1075 104 104 GLU HB3 H 2.059 0.01 1 1076 104 104 GLU HG2 H 2.364 0.01 1 1077 104 104 GLU HG3 H 2.364 0.01 1 1078 104 104 GLU CA C 58.374 0.01 1 1079 104 104 GLU CB C 31.514 0.01 1 1080 104 104 GLU CG C 36.896 0.01 1 1081 104 104 GLU N N 125.446 0.01 1 1082 201 105 HEC HAA2 H 11.408 0.01 1 1083 201 105 HEC HAD2 H -1.489 0.01 1 1084 201 105 HEC HBA1 H 1.762 0.01 2 1085 201 105 HEC HBA2 H -0.381 0.01 2 1086 201 105 HEC HBB1 H -2.462 0.01 1 1087 201 105 HEC HBB2 H -2.462 0.01 1 1088 201 105 HEC HBD1 H 1.102 0.01 2 1089 201 105 HEC HHB H -0.867 0.01 1 1090 201 105 HEC HHD H -0.638 0.01 1 1091 201 105 HEC HMA1 H 35.205 0.01 1 1092 201 105 HEC HMA2 H 35.205 0.01 1 1093 201 105 HEC HMA3 H 35.205 0.01 1 1094 201 105 HEC HMB1 H 6.942 0.01 1 1095 201 105 HEC HMB2 H 6.942 0.01 1 1096 201 105 HEC HMB3 H 6.942 0.01 1 1097 201 105 HEC HMC1 H 33.734 0.01 1 1098 201 105 HEC HMC2 H 33.734 0.01 1 1099 201 105 HEC HMC3 H 33.734 0.01 1 1100 201 105 HEC HMD1 H 9.913 0.01 1 1101 201 105 HEC HMD2 H 9.913 0.01 1 1102 201 105 HEC HMD3 H 9.913 0.01 1 stop_ save_