data_18465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF DE NOVO DESIGNED PROTEIN, ROSSMANN 3x1 FOLD, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR157 ; _BMRB_accession_number 18465 _BMRB_flat_file_name bmr18465.str _Entry_type original _Submission_date 2012-05-15 _Accession_date 2012-05-15 _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 Liu Gaohua . . 2 Koga Rie . . 3 Koga Nobuyasu . . 4 Xiao Rong . . 5 Pederson Kari . . 6 Hamilton Keith . . 7 Kohan Eitan . . 8 Acton Thomas B. . 9 Kornhaber Gregory . . 10 Everett John K. . 11 Baker David . . 12 Montelione Gaetano T. . 13 'Northeast Structural Genomics Consortium' NESG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 678 "13C chemical shifts" 483 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-11 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION NMR STRUCTURE OF DE NOVO DESIGNED PROTEIN, ROSSMANN 3x1 FOLD, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR157' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Koga Rie . . 3 Koga Nobuyasu . . 4 Xiao Rong . . 5 Pederson Kari . . 6 Hamilton Keith . . 7 Kohan Eitan . . 8 Acton Thomas B. . 9 Kornhaber Gregory . . 10 Everett John K. . 11 Baker David . . 12 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OR157 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR157 $OR157 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_OR157 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR157 _Molecular_mass 13065.128 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MGSKIIVIISSDDTTLEELA RKIKDEGLEVYILLKDKDEK RLEEKIQKLKSQGFEVRKVK DDDDIDKWIDKIKKERPQLE VRKVTDEDQAKQILEDLKKK GSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 LYS 5 ILE 6 ILE 7 VAL 8 ILE 9 ILE 10 SER 11 SER 12 ASP 13 ASP 14 THR 15 THR 16 LEU 17 GLU 18 GLU 19 LEU 20 ALA 21 ARG 22 LYS 23 ILE 24 LYS 25 ASP 26 GLU 27 GLY 28 LEU 29 GLU 30 VAL 31 TYR 32 ILE 33 LEU 34 LEU 35 LYS 36 ASP 37 LYS 38 ASP 39 GLU 40 LYS 41 ARG 42 LEU 43 GLU 44 GLU 45 LYS 46 ILE 47 GLN 48 LYS 49 LEU 50 LYS 51 SER 52 GLN 53 GLY 54 PHE 55 GLU 56 VAL 57 ARG 58 LYS 59 VAL 60 LYS 61 ASP 62 ASP 63 ASP 64 ASP 65 ILE 66 ASP 67 LYS 68 TRP 69 ILE 70 ASP 71 LYS 72 ILE 73 LYS 74 LYS 75 GLU 76 ARG 77 PRO 78 GLN 79 LEU 80 GLU 81 VAL 82 ARG 83 LYS 84 VAL 85 THR 86 ASP 87 GLU 88 ASP 89 GLN 90 ALA 91 LYS 92 GLN 93 ILE 94 LEU 95 GLU 96 ASP 97 LEU 98 LYS 99 LYS 100 LYS 101 GLY 102 SER 103 LEU 104 GLU 105 HIS 106 HIS 107 HIS 108 HIS 109 HIS 110 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $OR157 . . . . "" "" 'De Novo Designed Protein' 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 $OR157 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET29b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '1.035 mM OR157.004, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR157 1.035 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.02 % 'natural abundance' 'Tris-HCl pH 7.5' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '0.805 mM OR157.006, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR157 0.805 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.02 % 'natural abundance' 'Tris-HCl pH 7.5' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_NC5_RDC _Saveframe_category sample _Sample_type solution _Details '0.805 mM OR157.008, 90% H2O/10% D2O, alignment media: phase or peg/hexanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR157 0.805 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.02 % 'natural abundance' 'Tris-HCl pH 7.5' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address 'Valafar, Prestegard' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _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_NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC5 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NC save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample_NC save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NC5_RDC save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_NC save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_NC save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . 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 'LACS offset: CA/CB/CO: 0.08 ppm; HA: -0.05 ppm' 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-15N HSQC' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR157 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 177.465 0.400 1 2 2 2 GLY H H 8.254 0.020 1 3 2 2 GLY HA2 H 4.014 0.020 2 4 2 2 GLY HA3 H 4.012 0.020 2 5 2 2 GLY C C 174.046 0.400 1 6 2 2 GLY CA C 45.179 0.400 1 7 2 2 GLY N N 108.552 0.400 1 8 3 3 SER H H 8.096 0.020 1 9 3 3 SER HA H 4.628 0.020 1 10 3 3 SER HB2 H 3.897 0.020 1 11 3 3 SER HB3 H 3.897 0.020 1 12 3 3 SER C C 173.167 0.400 1 13 3 3 SER CA C 58.280 0.400 1 14 3 3 SER CB C 63.700 0.400 1 15 3 3 SER N N 115.200 0.400 1 16 4 4 LYS H H 8.132 0.020 1 17 4 4 LYS HA H 5.257 0.020 1 18 4 4 LYS HB2 H 1.757 0.020 2 19 4 4 LYS HB3 H 1.651 0.020 2 20 4 4 LYS HG2 H 1.383 0.020 1 21 4 4 LYS HG3 H 1.383 0.020 1 22 4 4 LYS HD2 H 1.540 0.020 1 23 4 4 LYS HD3 H 1.540 0.020 1 24 4 4 LYS HE2 H 2.905 0.020 1 25 4 4 LYS HE3 H 2.906 0.020 1 26 4 4 LYS C C 174.956 0.400 1 27 4 4 LYS CA C 54.842 0.400 1 28 4 4 LYS CB C 35.737 0.400 1 29 4 4 LYS CG C 24.187 0.400 1 30 4 4 LYS CD C 29.370 0.400 1 31 4 4 LYS CE C 41.634 0.400 1 32 4 4 LYS N N 120.946 0.400 1 33 5 5 ILE H H 8.746 0.020 1 34 5 5 ILE HA H 4.769 0.020 1 35 5 5 ILE HB H 1.768 0.020 1 36 5 5 ILE HG12 H 1.488 0.020 2 37 5 5 ILE HG13 H 1.026 0.020 2 38 5 5 ILE HG2 H 0.904 0.020 1 39 5 5 ILE HD1 H 0.733 0.020 1 40 5 5 ILE C C 173.631 0.400 1 41 5 5 ILE CA C 59.778 0.400 1 42 5 5 ILE CB C 40.677 0.400 1 43 5 5 ILE CG1 C 27.262 0.400 1 44 5 5 ILE CG2 C 17.996 0.400 1 45 5 5 ILE CD1 C 13.949 0.400 1 46 5 5 ILE N N 119.679 0.400 1 47 6 6 ILE H H 8.831 0.020 1 48 6 6 ILE HA H 4.773 0.020 1 49 6 6 ILE HB H 2.279 0.020 1 50 6 6 ILE HG12 H 1.668 0.020 2 51 6 6 ILE HG13 H 1.248 0.020 2 52 6 6 ILE HG2 H 0.897 0.020 1 53 6 6 ILE HD1 H 0.717 0.020 1 54 6 6 ILE C C 174.050 0.400 1 55 6 6 ILE CA C 57.496 0.400 1 56 6 6 ILE CB C 36.793 0.400 1 57 6 6 ILE CG1 C 27.732 0.400 1 58 6 6 ILE CG2 C 17.604 0.400 1 59 6 6 ILE CD1 C 9.941 0.400 1 60 6 6 ILE N N 126.071 0.400 1 61 7 7 VAL H H 9.005 0.020 1 62 7 7 VAL HA H 4.777 0.020 1 63 7 7 VAL HB H 1.911 0.020 1 64 7 7 VAL HG1 H 0.770 0.020 2 65 7 7 VAL HG2 H 0.819 0.020 2 66 7 7 VAL C C 173.724 0.400 1 67 7 7 VAL CA C 60.724 0.400 1 68 7 7 VAL CB C 32.448 0.400 1 69 7 7 VAL CG1 C 21.535 0.400 1 70 7 7 VAL CG2 C 22.065 0.400 1 71 7 7 VAL N N 128.001 0.400 1 72 8 8 ILE H H 9.137 0.020 1 73 8 8 ILE HA H 4.676 0.020 1 74 8 8 ILE HB H 1.817 0.020 1 75 8 8 ILE HG12 H 1.400 0.020 2 76 8 8 ILE HG13 H 1.118 0.020 2 77 8 8 ILE HG2 H 0.608 0.020 1 78 8 8 ILE HD1 H 0.627 0.020 1 79 8 8 ILE C C 174.212 0.400 1 80 8 8 ILE CA C 58.832 0.400 1 81 8 8 ILE CB C 38.609 0.400 1 82 8 8 ILE CG1 C 27.253 0.400 1 83 8 8 ILE CG2 C 16.836 0.400 1 84 8 8 ILE CD1 C 11.485 0.400 1 85 8 8 ILE N N 128.236 0.400 1 86 9 9 ILE H H 8.183 0.020 1 87 9 9 ILE HA H 4.747 0.020 1 88 9 9 ILE HB H 1.893 0.020 1 89 9 9 ILE HG12 H 1.279 0.020 2 90 9 9 ILE HG13 H 1.383 0.020 2 91 9 9 ILE HG2 H 0.806 0.020 1 92 9 9 ILE HD1 H 0.791 0.020 1 93 9 9 ILE C C 174.792 0.400 1 94 9 9 ILE CA C 59.294 0.400 1 95 9 9 ILE CB C 37.315 0.400 1 96 9 9 ILE CG1 C 28.609 0.400 1 97 9 9 ILE CG2 C 18.170 0.400 1 98 9 9 ILE CD1 C 14.653 0.400 1 99 9 9 ILE N N 128.024 0.400 1 100 10 10 SER H H 8.443 0.020 1 101 10 10 SER HA H 4.723 0.020 1 102 10 10 SER HB2 H 3.588 0.020 2 103 10 10 SER HB3 H 3.368 0.020 2 104 10 10 SER C C 173.734 0.400 1 105 10 10 SER CA C 56.170 0.400 1 106 10 10 SER CB C 64.667 0.400 1 107 10 10 SER N N 119.936 0.400 1 108 11 11 SER H H 8.650 0.020 1 109 11 11 SER HA H 4.890 0.020 1 110 11 11 SER HB2 H 3.913 0.020 2 111 11 11 SER HB3 H 3.812 0.020 2 112 11 11 SER C C 180.807 0.400 1 113 11 11 SER CA C 56.268 0.400 1 114 11 11 SER CB C 63.466 0.400 1 115 11 11 SER N N 122.460 0.400 1 116 12 12 ASP H H 8.608 0.020 1 117 12 12 ASP HA H 4.224 0.020 1 118 12 12 ASP HB2 H 2.895 0.020 2 119 12 12 ASP HB3 H 2.557 0.020 2 120 12 12 ASP C C 174.770 0.400 1 121 12 12 ASP CA C 55.007 0.400 1 122 12 12 ASP CB C 40.300 0.400 1 123 12 12 ASP N N 121.211 0.400 1 124 13 13 ASP H H 8.021 0.020 1 125 13 13 ASP HA H 4.732 0.020 1 126 13 13 ASP HB2 H 2.978 0.020 2 127 13 13 ASP HB3 H 2.518 0.020 2 128 13 13 ASP C C 175.723 0.400 1 129 13 13 ASP CA C 53.247 0.400 1 130 13 13 ASP CB C 41.313 0.400 1 131 13 13 ASP N N 118.932 0.400 1 132 14 14 THR H H 8.203 0.020 1 133 14 14 THR HA H 4.088 0.020 1 134 14 14 THR HB H 4.249 0.020 1 135 14 14 THR HG2 H 1.252 0.020 1 136 14 14 THR C C 175.955 0.400 1 137 14 14 THR CA C 63.998 0.400 1 138 14 14 THR CB C 69.132 0.400 1 139 14 14 THR CG2 C 21.722 0.400 1 140 14 14 THR N N 116.913 0.400 1 141 15 15 THR H H 8.394 0.020 1 142 15 15 THR HA H 4.166 0.020 1 143 15 15 THR HB H 4.277 0.020 1 144 15 15 THR HG2 H 1.194 0.020 1 145 15 15 THR C C 176.234 0.400 1 146 15 15 THR CA C 64.435 0.400 1 147 15 15 THR CB C 68.037 0.400 1 148 15 15 THR CG2 C 21.644 0.400 1 149 15 15 THR N N 118.111 0.400 1 150 16 16 LEU H H 7.990 0.020 1 151 16 16 LEU HA H 4.055 0.020 1 152 16 16 LEU HB2 H 1.577 0.020 2 153 16 16 LEU HB3 H 1.542 0.020 2 154 16 16 LEU HG H 1.470 0.020 1 155 16 16 LEU HD1 H 0.684 0.020 2 156 16 16 LEU HD2 H 0.703 0.020 2 157 16 16 LEU C C 177.977 0.400 1 158 16 16 LEU CA C 56.898 0.400 1 159 16 16 LEU CB C 41.318 0.400 1 160 16 16 LEU CG C 26.481 0.400 1 161 16 16 LEU CD1 C 24.160 0.400 1 162 16 16 LEU CD2 C 24.433 0.400 1 163 16 16 LEU N N 122.624 0.400 1 164 17 17 GLU H H 8.072 0.020 1 165 17 17 GLU HA H 3.543 0.020 1 166 17 17 GLU HB2 H 1.851 0.020 2 167 17 17 GLU HB3 H 2.040 0.020 2 168 17 17 GLU HG2 H 1.919 0.020 2 169 17 17 GLU HG3 H 2.231 0.020 2 170 17 17 GLU C C 178.279 0.400 1 171 17 17 GLU CA C 59.835 0.400 1 172 17 17 GLU CB C 28.637 0.400 1 173 17 17 GLU CG C 36.201 0.400 1 174 17 17 GLU N N 118.449 0.400 1 175 18 18 GLU H H 8.065 0.020 1 176 18 18 GLU HA H 4.182 0.020 1 177 18 18 GLU HB2 H 2.187 0.020 2 178 18 18 GLU HB3 H 2.098 0.020 2 179 18 18 GLU HG2 H 2.306 0.020 2 180 18 18 GLU HG3 H 2.348 0.020 2 181 18 18 GLU C C 179.671 0.400 1 182 18 18 GLU CA C 58.824 0.400 1 183 18 18 GLU CB C 28.972 0.400 1 184 18 18 GLU CG C 35.772 0.400 1 185 18 18 GLU N N 119.814 0.400 1 186 19 19 LEU H H 7.999 0.020 1 187 19 19 LEU HA H 4.038 0.020 1 188 19 19 LEU HB2 H 1.885 0.020 2 189 19 19 LEU HB3 H 1.226 0.020 2 190 19 19 LEU HG H 1.835 0.020 1 191 19 19 LEU HD1 H 0.963 0.020 2 192 19 19 LEU HD2 H 0.842 0.020 2 193 19 19 LEU C C 178.558 0.400 1 194 19 19 LEU CA C 57.938 0.400 1 195 19 19 LEU CB C 41.515 0.400 1 196 19 19 LEU CG C 27.073 0.400 1 197 19 19 LEU CD1 C 27.030 0.400 1 198 19 19 LEU CD2 C 23.296 0.400 1 199 19 19 LEU N N 120.769 0.400 1 200 20 20 ALA H H 8.526 0.020 1 201 20 20 ALA HA H 3.813 0.020 1 202 20 20 ALA HB H 1.333 0.020 1 203 20 20 ALA C C 177.398 0.400 1 204 20 20 ALA CA C 55.130 0.400 1 205 20 20 ALA CB C 18.206 0.400 1 206 20 20 ALA N N 120.783 0.400 1 207 21 21 ARG H H 7.737 0.020 1 208 21 21 ARG HA H 4.104 0.020 1 209 21 21 ARG HB2 H 2.217 0.020 2 210 21 21 ARG HB3 H 2.137 0.020 2 211 21 21 ARG HG2 H 1.863 0.020 2 212 21 21 ARG HG3 H 1.791 0.020 2 213 21 21 ARG HD2 H 3.285 0.020 1 214 21 21 ARG HD3 H 3.285 0.020 1 215 21 21 ARG C C 177.516 0.400 1 216 21 21 ARG CA C 59.744 0.400 1 217 21 21 ARG CB C 29.997 0.400 1 218 21 21 ARG CG C 27.828 0.400 1 219 21 21 ARG CD C 43.152 0.400 1 220 21 21 ARG N N 117.239 0.400 1 221 22 22 LYS H H 7.652 0.020 1 222 22 22 LYS HA H 4.138 0.020 1 223 22 22 LYS HB2 H 1.941 0.020 2 224 22 22 LYS HB3 H 2.098 0.020 2 225 22 22 LYS HG2 H 1.565 0.020 2 226 22 22 LYS HG3 H 1.567 0.020 2 227 22 22 LYS HD2 H 1.735 0.020 2 228 22 22 LYS HD3 H 1.724 0.020 2 229 22 22 LYS HE2 H 2.989 0.020 1 230 22 22 LYS HE3 H 2.989 0.020 1 231 22 22 LYS C C 178.966 0.400 1 232 22 22 LYS CA C 59.163 0.400 1 233 22 22 LYS CB C 32.418 0.400 1 234 22 22 LYS CG C 25.714 0.400 1 235 22 22 LYS CD C 28.996 0.400 1 236 22 22 LYS CE C 41.780 0.400 1 237 22 22 LYS N N 118.400 0.400 1 238 23 23 ILE H H 8.266 0.020 1 239 23 23 ILE HA H 3.432 0.020 1 240 23 23 ILE HB H 1.900 0.020 1 241 23 23 ILE HG12 H 1.977 0.020 2 242 23 23 ILE HG13 H 0.693 0.020 2 243 23 23 ILE HG2 H 0.814 0.020 1 244 23 23 ILE HD1 H 0.832 0.020 1 245 23 23 ILE C C 177.326 0.400 1 246 23 23 ILE CA C 65.937 0.400 1 247 23 23 ILE CB C 38.223 0.400 1 248 23 23 ILE CG1 C 30.340 0.400 1 249 23 23 ILE CG2 C 19.183 0.400 1 250 23 23 ILE CD1 C 12.936 0.400 1 251 23 23 ILE N N 119.341 0.400 1 252 24 24 LYS H H 8.315 0.020 1 253 24 24 LYS HA H 4.467 0.020 1 254 24 24 LYS HB2 H 2.066 0.020 2 255 24 24 LYS HB3 H 1.749 0.020 2 256 24 24 LYS HG2 H 1.561 0.020 2 257 24 24 LYS HG3 H 1.354 0.020 2 258 24 24 LYS HD2 H 1.401 0.020 2 259 24 24 LYS HD3 H 1.071 0.020 2 260 24 24 LYS HE2 H 2.546 0.020 2 261 24 24 LYS HE3 H 2.399 0.020 2 262 24 24 LYS C C 180.812 0.400 1 263 24 24 LYS CA C 58.742 0.400 1 264 24 24 LYS CB C 31.930 0.400 1 265 24 24 LYS CG C 23.521 0.400 1 266 24 24 LYS CD C 28.923 0.400 1 267 24 24 LYS CE C 40.827 0.400 1 268 24 24 LYS N N 121.849 0.400 1 269 25 25 ASP H H 8.523 0.020 1 270 25 25 ASP HA H 4.474 0.020 1 271 25 25 ASP HB2 H 2.899 0.020 2 272 25 25 ASP HB3 H 2.723 0.020 2 273 25 25 ASP C C 177.837 0.400 1 274 25 25 ASP CA C 56.628 0.400 1 275 25 25 ASP CB C 39.736 0.400 1 276 25 25 ASP N N 120.765 0.400 1 277 26 26 GLU H H 7.549 0.020 1 278 26 26 GLU HA H 4.375 0.020 1 279 26 26 GLU HB2 H 2.401 0.020 2 280 26 26 GLU HB3 H 2.040 0.020 2 281 26 26 GLU HG2 H 2.204 0.020 2 282 26 26 GLU HG3 H 2.488 0.020 2 283 26 26 GLU C C 176.792 0.400 1 284 26 26 GLU CA C 55.920 0.400 1 285 26 26 GLU CB C 29.378 0.400 1 286 26 26 GLU CG C 34.933 0.400 1 287 26 26 GLU N N 117.635 0.400 1 288 27 27 GLY H H 8.153 0.020 1 289 27 27 GLY HA2 H 3.772 0.020 2 290 27 27 GLY HA3 H 4.345 0.020 2 291 27 27 GLY C C 174.212 0.400 1 292 27 27 GLY CA C 45.095 0.400 1 293 27 27 GLY N N 105.695 0.400 1 294 28 28 LEU H H 6.890 0.020 1 295 28 28 LEU HA H 4.666 0.020 1 296 28 28 LEU HB2 H 1.440 0.020 2 297 28 28 LEU HB3 H 1.443 0.020 2 298 28 28 LEU HG H 1.641 0.020 1 299 28 28 LEU HD1 H 0.845 0.020 2 300 28 28 LEU HD2 H 0.895 0.020 2 301 28 28 LEU C C 175.607 0.400 1 302 28 28 LEU CA C 53.705 0.400 1 303 28 28 LEU CB C 42.042 0.400 1 304 28 28 LEU CG C 28.051 0.400 1 305 28 28 LEU CD1 C 25.770 0.400 1 306 28 28 LEU CD2 C 23.828 0.400 1 307 28 28 LEU N N 120.256 0.400 1 308 29 29 GLU H H 8.524 0.020 1 309 29 29 GLU HA H 4.305 0.020 1 310 29 29 GLU HB2 H 2.190 0.020 2 311 29 29 GLU HB3 H 2.097 0.020 2 312 29 29 GLU HG2 H 2.381 0.020 2 313 29 29 GLU HG3 H 2.240 0.020 2 314 29 29 GLU C C 174.631 0.400 1 315 29 29 GLU CA C 56.663 0.400 1 316 29 29 GLU CB C 30.349 0.400 1 317 29 29 GLU CG C 36.402 0.400 1 318 29 29 GLU N N 122.913 0.400 1 319 30 30 VAL H H 8.083 0.020 1 320 30 30 VAL HA H 5.328 0.020 1 321 30 30 VAL HB H 1.981 0.020 1 322 30 30 VAL HG1 H 0.959 0.020 2 323 30 30 VAL HG2 H 0.958 0.020 2 324 30 30 VAL C C 174.910 0.400 1 325 30 30 VAL CA C 60.335 0.400 1 326 30 30 VAL CB C 35.278 0.400 1 327 30 30 VAL CG1 C 21.748 0.400 1 328 30 30 VAL CG2 C 21.441 0.400 1 329 30 30 VAL N N 124.186 0.400 1 330 31 31 TYR H H 9.210 0.020 1 331 31 31 TYR HA H 5.126 0.020 1 332 31 31 TYR HB2 H 2.537 0.020 2 333 31 31 TYR HB3 H 2.827 0.020 2 334 31 31 TYR HD1 H 6.883 0.020 1 335 31 31 TYR HD2 H 6.883 0.020 1 336 31 31 TYR HE1 H 6.752 0.020 1 337 31 31 TYR HE2 H 6.752 0.020 1 338 31 31 TYR C C 174.459 0.400 1 339 31 31 TYR CA C 55.844 0.400 1 340 31 31 TYR CB C 42.119 0.400 1 341 31 31 TYR CD1 C 132.477 0.400 1 342 31 31 TYR CD2 C 132.715 0.400 1 343 31 31 TYR CE1 C 118.184 0.400 1 344 31 31 TYR CE2 C 117.949 0.400 1 345 31 31 TYR N N 127.947 0.400 1 346 32 32 ILE H H 8.730 0.020 1 347 32 32 ILE HA H 4.793 0.020 1 348 32 32 ILE HB H 1.539 0.020 1 349 32 32 ILE HG12 H 0.592 0.020 2 350 32 32 ILE HG13 H 1.086 0.020 2 351 32 32 ILE HG2 H 0.575 0.020 1 352 32 32 ILE HD1 H -0.088 0.020 1 353 32 32 ILE C C 173.519 0.400 1 354 32 32 ILE CA C 59.508 0.400 1 355 32 32 ILE CB C 39.296 0.400 1 356 32 32 ILE CG1 C 27.361 0.400 1 357 32 32 ILE CG2 C 17.105 0.400 1 358 32 32 ILE CD1 C 12.175 0.400 1 359 32 32 ILE N N 120.759 0.400 1 360 33 33 LEU H H 9.117 0.020 1 361 33 33 LEU HA H 4.994 0.020 1 362 33 33 LEU HB2 H 1.643 0.020 2 363 33 33 LEU HB3 H 1.131 0.020 2 364 33 33 LEU HG H 1.261 0.020 1 365 33 33 LEU HD1 H 0.548 0.020 2 366 33 33 LEU HD2 H 0.226 0.020 2 367 33 33 LEU C C 174.816 0.400 1 368 33 33 LEU CA C 52.373 0.400 1 369 33 33 LEU CB C 41.039 0.400 1 370 33 33 LEU CG C 27.595 0.400 1 371 33 33 LEU CD1 C 25.103 0.400 1 372 33 33 LEU CD2 C 23.078 0.400 1 373 33 33 LEU N N 128.721 0.400 1 374 34 34 LEU H H 8.425 0.020 1 375 34 34 LEU HA H 4.924 0.020 1 376 34 34 LEU HB2 H 1.383 0.020 1 377 34 34 LEU HB3 H 1.383 0.020 1 378 34 34 LEU HG H 1.378 0.020 1 379 34 34 LEU HD1 H 0.689 0.020 2 380 34 34 LEU HD2 H 0.706 0.020 2 381 34 34 LEU C C 175.095 0.400 1 382 34 34 LEU CA C 53.448 0.400 1 383 34 34 LEU CB C 45.156 0.400 1 384 34 34 LEU CG C 26.738 0.400 1 385 34 34 LEU CD1 C 26.349 0.400 1 386 34 34 LEU CD2 C 24.168 0.400 1 387 34 34 LEU N N 122.769 0.400 1 388 35 35 LYS H H 8.398 0.020 1 389 35 35 LYS HA H 4.908 0.020 1 390 35 35 LYS HB2 H 1.739 0.020 2 391 35 35 LYS HB3 H 1.449 0.020 2 392 35 35 LYS HG2 H 1.195 0.020 2 393 35 35 LYS HG3 H 1.198 0.020 2 394 35 35 LYS HD2 H 1.474 0.020 1 395 35 35 LYS HD3 H 1.473 0.020 1 396 35 35 LYS HE2 H 2.748 0.020 1 397 35 35 LYS HE3 H 2.747 0.020 1 398 35 35 LYS C C 175.746 0.400 1 399 35 35 LYS CA C 54.573 0.400 1 400 35 35 LYS CB C 34.152 0.400 1 401 35 35 LYS CG C 24.168 0.400 1 402 35 35 LYS CD C 29.308 0.400 1 403 35 35 LYS CE C 41.496 0.400 1 404 35 35 LYS N N 122.502 0.400 1 405 36 36 ASP H H 8.365 0.020 1 406 36 36 ASP HA H 4.438 0.020 1 407 36 36 ASP HB2 H 2.468 0.020 2 408 36 36 ASP HB3 H 2.632 0.020 2 409 36 36 ASP C C 175.072 0.400 1 410 36 36 ASP CA C 54.458 0.400 1 411 36 36 ASP CB C 42.762 0.400 1 412 36 36 ASP N N 122.309 0.400 1 413 37 37 LYS H H 8.592 0.020 1 414 37 37 LYS HA H 4.301 0.020 1 415 37 37 LYS HB2 H 1.909 0.020 2 416 37 37 LYS HB3 H 1.800 0.020 2 417 37 37 LYS HG2 H 1.507 0.020 2 418 37 37 LYS HG3 H 1.510 0.020 2 419 37 37 LYS HD2 H 1.711 0.020 1 420 37 37 LYS HD3 H 1.711 0.020 1 421 37 37 LYS HE2 H 3.026 0.020 2 422 37 37 LYS HE3 H 3.022 0.020 2 423 37 37 LYS C C 176.466 0.400 1 424 37 37 LYS CA C 56.475 0.400 1 425 37 37 LYS CB C 32.993 0.400 1 426 37 37 LYS CG C 24.168 0.400 1 427 37 37 LYS CD C 28.996 0.400 1 428 37 37 LYS CE C 41.780 0.400 1 429 37 37 LYS N N 123.243 0.400 1 430 38 38 ASP H H 8.671 0.020 1 431 38 38 ASP HA H 4.641 0.020 1 432 38 38 ASP HB2 H 3.000 0.020 2 433 38 38 ASP HB3 H 2.476 0.020 2 434 38 38 ASP C C 175.421 0.400 1 435 38 38 ASP CA C 53.307 0.400 1 436 38 38 ASP CB C 41.034 0.400 1 437 38 38 ASP N N 121.682 0.400 1 438 39 39 GLU H H 8.478 0.020 1 439 39 39 GLU HA H 4.044 0.020 1 440 39 39 GLU HB2 H 2.039 0.020 2 441 39 39 GLU HB3 H 2.106 0.020 2 442 39 39 GLU HG2 H 2.349 0.020 2 443 39 39 GLU HG3 H 2.289 0.020 2 444 39 39 GLU C C 177.303 0.400 1 445 39 39 GLU CA C 58.766 0.400 1 446 39 39 GLU CB C 29.815 0.400 1 447 39 39 GLU CG C 36.283 0.400 1 448 39 39 GLU N N 124.071 0.400 1 449 40 40 LYS H H 8.277 0.020 1 450 40 40 LYS HA H 4.173 0.020 1 451 40 40 LYS HB2 H 1.804 0.020 2 452 40 40 LYS HB3 H 1.794 0.020 2 453 40 40 LYS HG2 H 1.393 0.020 2 454 40 40 LYS HG3 H 1.383 0.020 2 455 40 40 LYS HD2 H 1.623 0.020 1 456 40 40 LYS HD3 H 1.623 0.020 1 457 40 40 LYS HE2 H 2.943 0.020 1 458 40 40 LYS HE3 H 2.943 0.020 1 459 40 40 LYS CG C 24.910 0.400 1 460 40 40 LYS CD C 28.780 0.400 1 461 40 40 LYS CE C 41.780 0.400 1 462 40 40 LYS N N 121.233 0.400 1 463 41 41 ARG HA H 4.154 0.020 1 464 41 41 ARG HB2 H 1.963 0.020 2 465 41 41 ARG HB3 H 1.735 0.020 2 466 41 41 ARG HG2 H 1.593 0.020 1 467 41 41 ARG HG3 H 1.594 0.020 1 468 41 41 ARG HD2 H 3.268 0.020 2 469 41 41 ARG HD3 H 3.188 0.020 2 470 41 41 ARG C C 178.302 0.400 1 471 41 41 ARG CA C 57.983 0.400 1 472 41 41 ARG CB C 30.045 0.400 1 473 41 41 ARG CG C 27.127 0.400 1 474 41 41 ARG CD C 43.410 0.400 1 475 42 42 LEU H H 8.220 0.020 1 476 42 42 LEU HA H 4.073 0.020 1 477 42 42 LEU HB2 H 1.710 0.020 2 478 42 42 LEU HB3 H 1.863 0.020 2 479 42 42 LEU HG H 1.553 0.020 1 480 42 42 LEU HD1 H 0.896 0.020 2 481 42 42 LEU HD2 H 0.950 0.020 2 482 42 42 LEU C C 177.712 0.400 1 483 42 42 LEU CA C 57.550 0.400 1 484 42 42 LEU CB C 41.850 0.400 1 485 42 42 LEU CG C 26.730 0.400 1 486 42 42 LEU CD1 C 24.324 0.400 1 487 42 42 LEU CD2 C 25.637 0.400 1 488 42 42 LEU N N 120.541 0.400 1 489 43 43 GLU H H 7.871 0.020 1 490 43 43 GLU HA H 4.010 0.020 1 491 43 43 GLU HB2 H 2.100 0.020 2 492 43 43 GLU HB3 H 2.104 0.020 2 493 43 43 GLU HG2 H 2.371 0.020 1 494 43 43 GLU HG3 H 2.371 0.020 1 495 43 43 GLU C C 179.044 0.400 1 496 43 43 GLU CA C 59.133 0.400 1 497 43 43 GLU CB C 28.779 0.400 1 498 43 43 GLU CG C 35.863 0.400 1 499 43 43 GLU N N 117.611 0.400 1 500 44 44 GLU H H 7.856 0.020 1 501 44 44 GLU HA H 4.062 0.020 1 502 44 44 GLU HB2 H 2.053 0.020 2 503 44 44 GLU HB3 H 2.141 0.020 2 504 44 44 GLU HG2 H 2.423 0.020 2 505 44 44 GLU HG3 H 2.231 0.020 2 506 44 44 GLU C C 178.966 0.400 1 507 44 44 GLU CA C 59.255 0.400 1 508 44 44 GLU CB C 29.134 0.400 1 509 44 44 GLU CG C 36.301 0.400 1 510 44 44 GLU N N 118.821 0.400 1 511 45 45 LYS H H 8.172 0.020 1 512 45 45 LYS HA H 4.027 0.020 1 513 45 45 LYS HB2 H 1.957 0.020 2 514 45 45 LYS HB3 H 1.835 0.020 2 515 45 45 LYS HG2 H 1.526 0.020 2 516 45 45 LYS HG3 H 1.383 0.020 2 517 45 45 LYS HD2 H 1.642 0.020 1 518 45 45 LYS HD3 H 1.643 0.020 1 519 45 45 LYS HE2 H 2.838 0.020 1 520 45 45 LYS HE3 H 2.838 0.020 1 521 45 45 LYS C C 178.437 0.400 1 522 45 45 LYS CA C 58.939 0.400 1 523 45 45 LYS CB C 31.577 0.400 1 524 45 45 LYS CG C 24.762 0.400 1 525 45 45 LYS CD C 28.919 0.400 1 526 45 45 LYS CE C 41.058 0.400 1 527 45 45 LYS N N 121.583 0.400 1 528 46 46 ILE H H 8.686 0.020 1 529 46 46 ILE HA H 3.431 0.020 1 530 46 46 ILE HB H 1.940 0.020 1 531 46 46 ILE HG12 H 1.766 0.020 2 532 46 46 ILE HG13 H 0.852 0.020 2 533 46 46 ILE HG2 H 0.856 0.020 1 534 46 46 ILE HD1 H 0.764 0.020 1 535 46 46 ILE C C 178.907 0.400 1 536 46 46 ILE CA C 66.068 0.400 1 537 46 46 ILE CB C 37.438 0.400 1 538 46 46 ILE CG1 C 29.857 0.400 1 539 46 46 ILE CG2 C 16.722 0.400 1 540 46 46 ILE CD1 C 13.557 0.400 1 541 46 46 ILE N N 119.451 0.400 1 542 47 47 GLN H H 7.742 0.020 1 543 47 47 GLN HA H 4.005 0.020 1 544 47 47 GLN HB2 H 2.192 0.020 2 545 47 47 GLN HB3 H 2.194 0.020 2 546 47 47 GLN HG2 H 2.551 0.020 2 547 47 47 GLN HG3 H 2.518 0.020 2 548 47 47 GLN HE21 H 7.630 0.020 2 549 47 47 GLN HE22 H 6.881 0.020 2 550 47 47 GLN C C 179.122 0.400 1 551 47 47 GLN CA C 58.811 0.400 1 552 47 47 GLN CB C 27.644 0.400 1 553 47 47 GLN CG C 33.293 0.400 1 554 47 47 GLN N N 117.086 0.400 1 555 47 47 GLN NE2 N 112.355 0.400 1 556 48 48 LYS H H 7.996 0.020 1 557 48 48 LYS HA H 4.065 0.020 1 558 48 48 LYS HB2 H 1.957 0.020 1 559 48 48 LYS HB3 H 1.958 0.020 1 560 48 48 LYS HG2 H 1.593 0.020 2 561 48 48 LYS HG3 H 1.348 0.020 2 562 48 48 LYS HD2 H 1.649 0.020 2 563 48 48 LYS HD3 H 1.645 0.020 2 564 48 48 LYS HE2 H 2.916 0.020 1 565 48 48 LYS HE3 H 2.916 0.020 1 566 48 48 LYS C C 179.769 0.400 1 567 48 48 LYS CA C 59.147 0.400 1 568 48 48 LYS CB C 32.090 0.400 1 569 48 48 LYS CG C 24.980 0.400 1 570 48 48 LYS CD C 28.853 0.400 1 571 48 48 LYS CE C 41.780 0.400 1 572 48 48 LYS N N 120.773 0.400 1 573 49 49 LEU H H 8.680 0.020 1 574 49 49 LEU HA H 4.271 0.020 1 575 49 49 LEU HB2 H 1.907 0.020 2 576 49 49 LEU HB3 H 1.160 0.020 2 577 49 49 LEU HG H 1.794 0.020 1 578 49 49 LEU HD1 H 0.661 0.020 2 579 49 49 LEU HD2 H 0.612 0.020 2 580 49 49 LEU C C 180.220 0.400 1 581 49 49 LEU CA C 57.667 0.400 1 582 49 49 LEU CB C 41.870 0.400 1 583 49 49 LEU CG C 27.048 0.400 1 584 49 49 LEU CD1 C 26.378 0.400 1 585 49 49 LEU CD2 C 21.518 0.400 1 586 49 49 LEU N N 120.255 0.400 1 587 50 50 LYS H H 8.975 0.020 1 588 50 50 LYS HA H 4.490 0.020 1 589 50 50 LYS HB2 H 1.920 0.020 2 590 50 50 LYS HB3 H 1.923 0.020 2 591 50 50 LYS HG2 H 1.721 0.020 2 592 50 50 LYS HG3 H 1.510 0.020 2 593 50 50 LYS HD2 H 1.656 0.020 2 594 50 50 LYS HD3 H 1.654 0.020 2 595 50 50 LYS HE2 H 3.006 0.020 2 596 50 50 LYS HE3 H 2.924 0.020 2 597 50 50 LYS C C 181.611 0.400 1 598 50 50 LYS CA C 59.778 0.400 1 599 50 50 LYS CB C 31.842 0.400 1 600 50 50 LYS CG C 25.454 0.400 1 601 50 50 LYS CD C 29.162 0.400 1 602 50 50 LYS CE C 41.780 0.400 1 603 50 50 LYS N N 121.467 0.400 1 604 51 51 SER H H 8.094 0.020 1 605 51 51 SER HA H 4.361 0.020 1 606 51 51 SER HB2 H 4.122 0.020 1 607 51 51 SER HB3 H 4.122 0.020 1 608 51 51 SER C C 175.145 0.400 1 609 51 51 SER CA C 61.220 0.400 1 610 51 51 SER CB C 62.533 0.400 1 611 51 51 SER N N 116.705 0.400 1 612 52 52 GLN H H 7.430 0.020 1 613 52 52 GLN HA H 4.330 0.020 1 614 52 52 GLN HB2 H 2.316 0.020 1 615 52 52 GLN HB3 H 2.315 0.020 1 616 52 52 GLN HG2 H 2.400 0.020 2 617 52 52 GLN HG3 H 2.674 0.020 2 618 52 52 GLN HE21 H 7.185 0.020 2 619 52 52 GLN HE22 H 6.782 0.020 2 620 52 52 GLN C C 175.458 0.400 1 621 52 52 GLN CA C 55.621 0.400 1 622 52 52 GLN CB C 29.197 0.400 1 623 52 52 GLN CG C 34.168 0.400 1 624 52 52 GLN N N 119.427 0.400 1 625 52 52 GLN NE2 N 108.687 0.400 1 626 53 53 GLY H H 7.861 0.020 1 627 53 53 GLY HA2 H 3.703 0.020 2 628 53 53 GLY HA3 H 4.104 0.020 2 629 53 53 GLY C C 174.596 0.400 1 630 53 53 GLY CA C 44.880 0.400 1 631 53 53 GLY N N 105.268 0.400 1 632 54 54 PHE H H 7.470 0.020 1 633 54 54 PHE HA H 4.555 0.020 1 634 54 54 PHE HB2 H 2.361 0.020 2 635 54 54 PHE HB3 H 2.767 0.020 2 636 54 54 PHE HD1 H 7.400 0.020 1 637 54 54 PHE HD2 H 7.400 0.020 1 638 54 54 PHE HE1 H 7.164 0.020 1 639 54 54 PHE HE2 H 7.164 0.020 1 640 54 54 PHE HZ H 6.922 0.020 1 641 54 54 PHE C C 176.399 0.400 1 642 54 54 PHE CA C 58.236 0.400 1 643 54 54 PHE CB C 39.679 0.400 1 644 54 54 PHE CD1 C 131.694 0.400 1 645 54 54 PHE CD2 C 132.422 0.400 1 646 54 54 PHE CE1 C 130.995 0.400 1 647 54 54 PHE CE2 C 131.074 0.400 1 648 54 54 PHE CZ C 128.887 0.400 1 649 54 54 PHE N N 117.001 0.400 1 650 55 55 GLU H H 8.082 0.020 1 651 55 55 GLU HA H 4.467 0.020 1 652 55 55 GLU HB2 H 1.651 0.020 2 653 55 55 GLU HB3 H 1.393 0.020 2 654 55 55 GLU HG2 H 2.120 0.020 2 655 55 55 GLU HG3 H 2.004 0.020 2 656 55 55 GLU C C 174.979 0.400 1 657 55 55 GLU CA C 55.480 0.400 1 658 55 55 GLU CB C 29.466 0.400 1 659 55 55 GLU CG C 34.988 0.400 1 660 55 55 GLU N N 121.510 0.400 1 661 56 56 VAL H H 8.301 0.020 1 662 56 56 VAL HA H 5.452 0.020 1 663 56 56 VAL HB H 1.743 0.020 1 664 56 56 VAL HG1 H 0.868 0.020 2 665 56 56 VAL HG2 H 0.828 0.020 2 666 56 56 VAL C C 175.478 0.400 1 667 56 56 VAL CA C 58.764 0.400 1 668 56 56 VAL CB C 34.558 0.400 1 669 56 56 VAL CG1 C 22.126 0.400 1 670 56 56 VAL CG2 C 21.947 0.400 1 671 56 56 VAL N N 122.018 0.400 1 672 57 57 ARG H H 8.610 0.020 1 673 57 57 ARG HA H 4.604 0.020 1 674 57 57 ARG HB2 H 1.159 0.020 2 675 57 57 ARG HB3 H 1.161 0.020 2 676 57 57 ARG HG2 H 0.768 0.020 2 677 57 57 ARG HG3 H 1.104 0.020 2 678 57 57 ARG HD2 H 2.508 0.020 2 679 57 57 ARG HD3 H 2.951 0.020 2 680 57 57 ARG C C 173.989 0.400 1 681 57 57 ARG CA C 52.809 0.400 1 682 57 57 ARG CB C 32.409 0.400 1 683 57 57 ARG CG C 25.954 0.400 1 684 57 57 ARG CD C 42.207 0.400 1 685 57 57 ARG N N 124.551 0.400 1 686 58 58 LYS H H 8.593 0.020 1 687 58 58 LYS HA H 4.785 0.020 1 688 58 58 LYS HB2 H 1.760 0.020 1 689 58 58 LYS HB3 H 1.759 0.020 1 690 58 58 LYS HG2 H 1.434 0.020 2 691 58 58 LYS HG3 H 1.275 0.020 2 692 58 58 LYS HD2 H 1.654 0.020 2 693 58 58 LYS HD3 H 1.657 0.020 2 694 58 58 LYS HE2 H 2.841 0.020 2 695 58 58 LYS HE3 H 2.845 0.020 2 696 58 58 LYS C C 175.850 0.400 1 697 58 58 LYS CA C 55.642 0.400 1 698 58 58 LYS CB C 33.541 0.400 1 699 58 58 LYS CG C 24.926 0.400 1 700 58 58 LYS CD C 29.173 0.400 1 701 58 58 LYS CE C 41.780 0.400 1 702 58 58 LYS N N 122.769 0.400 1 703 59 59 VAL H H 8.530 0.020 1 704 59 59 VAL HA H 4.682 0.020 1 705 59 59 VAL HB H 2.102 0.020 1 706 59 59 VAL HG1 H 0.747 0.020 2 707 59 59 VAL HG2 H 0.588 0.020 2 708 59 59 VAL C C 174.694 0.400 1 709 59 59 VAL CA C 59.020 0.400 1 710 59 59 VAL CB C 35.146 0.400 1 711 59 59 VAL CG1 C 22.673 0.400 1 712 59 59 VAL CG2 C 18.599 0.400 1 713 59 59 VAL N N 118.155 0.400 1 714 60 60 LYS H H 9.618 0.020 1 715 60 60 LYS HA H 4.359 0.020 1 716 60 60 LYS HB2 H 1.794 0.020 1 717 60 60 LYS HB3 H 1.793 0.020 1 718 60 60 LYS HG2 H 1.485 0.020 2 719 60 60 LYS HG3 H 1.413 0.020 2 720 60 60 LYS HD2 H 1.705 0.020 1 721 60 60 LYS HD3 H 1.705 0.020 1 722 60 60 LYS HE2 H 3.006 0.020 2 723 60 60 LYS HE3 H 3.010 0.020 2 724 60 60 LYS C C 176.281 0.400 1 725 60 60 LYS CA C 57.435 0.400 1 726 60 60 LYS CB C 33.743 0.400 1 727 60 60 LYS CG C 24.597 0.400 1 728 60 60 LYS CD C 28.863 0.400 1 729 60 60 LYS CE C 41.780 0.400 1 730 60 60 LYS N N 122.139 0.400 1 731 61 61 ASP H H 7.633 0.020 1 732 61 61 ASP HA H 4.564 0.020 1 733 61 61 ASP HB2 H 2.965 0.020 1 734 61 61 ASP HB3 H 2.965 0.020 1 735 61 61 ASP C C 175.556 0.400 1 736 61 61 ASP CA C 52.750 0.400 1 737 61 61 ASP CB C 41.605 0.400 1 738 61 61 ASP N N 115.143 0.400 1 739 62 62 ASP H H 8.455 0.020 1 740 62 62 ASP HA H 4.442 0.020 1 741 62 62 ASP HB2 H 2.744 0.020 2 742 62 62 ASP HB3 H 2.588 0.020 2 743 62 62 ASP C C 177.888 0.400 1 744 62 62 ASP CA C 57.099 0.400 1 745 62 62 ASP CB C 40.091 0.400 1 746 62 62 ASP N N 118.291 0.400 1 747 63 63 ASP H H 8.197 0.020 1 748 63 63 ASP HA H 4.455 0.020 1 749 63 63 ASP HB2 H 2.762 0.020 2 750 63 63 ASP HB3 H 2.645 0.020 2 751 63 63 ASP C C 177.810 0.400 1 752 63 63 ASP CA C 56.851 0.400 1 753 63 63 ASP CB C 40.341 0.400 1 754 63 63 ASP N N 121.062 0.400 1 755 64 64 ASP H H 8.299 0.020 1 756 64 64 ASP HA H 4.498 0.020 1 757 64 64 ASP HB2 H 2.896 0.020 2 758 64 64 ASP HB3 H 3.071 0.020 2 759 64 64 ASP C C 178.613 0.400 1 760 64 64 ASP CA C 56.451 0.400 1 761 64 64 ASP CB C 41.804 0.400 1 762 64 64 ASP N N 120.129 0.400 1 763 65 65 ILE H H 7.695 0.020 1 764 65 65 ILE HA H 3.589 0.020 1 765 65 65 ILE HB H 2.133 0.020 1 766 65 65 ILE HG12 H 1.814 0.020 2 767 65 65 ILE HG13 H 0.913 0.020 2 768 65 65 ILE HG2 H 0.900 0.020 1 769 65 65 ILE HD1 H 0.926 0.020 1 770 65 65 ILE C C 176.732 0.400 1 771 65 65 ILE CA C 65.943 0.400 1 772 65 65 ILE CB C 37.648 0.400 1 773 65 65 ILE CG1 C 29.948 0.400 1 774 65 65 ILE CG2 C 16.780 0.400 1 775 65 65 ILE CD1 C 14.007 0.400 1 776 65 65 ILE N N 119.905 0.400 1 777 66 66 ASP H H 7.997 0.020 1 778 66 66 ASP HA H 4.403 0.020 1 779 66 66 ASP HB2 H 2.776 0.020 2 780 66 66 ASP HB3 H 2.713 0.020 2 781 66 66 ASP C C 178.926 0.400 1 782 66 66 ASP CA C 57.231 0.400 1 783 66 66 ASP CB C 39.684 0.400 1 784 66 66 ASP N N 119.153 0.400 1 785 67 67 LYS H H 8.018 0.020 1 786 67 67 LYS HA H 4.068 0.020 1 787 67 67 LYS HB2 H 1.944 0.020 2 788 67 67 LYS HB3 H 1.814 0.020 2 789 67 67 LYS HG2 H 1.608 0.020 2 790 67 67 LYS HG3 H 1.353 0.020 2 791 67 67 LYS HD2 H 1.623 0.020 1 792 67 67 LYS HD3 H 1.623 0.020 1 793 67 67 LYS HE2 H 2.899 0.020 2 794 67 67 LYS HE3 H 2.903 0.020 2 795 67 67 LYS C C 179.338 0.400 1 796 67 67 LYS CA C 59.062 0.400 1 797 67 67 LYS CB C 32.059 0.400 1 798 67 67 LYS CG C 25.348 0.400 1 799 67 67 LYS CD C 28.972 0.400 1 800 67 67 LYS CE C 41.780 0.400 1 801 67 67 LYS N N 119.839 0.400 1 802 68 68 TRP H H 8.188 0.020 1 803 68 68 TRP HA H 4.266 0.020 1 804 68 68 TRP HB2 H 3.320 0.020 2 805 68 68 TRP HB3 H 3.305 0.020 2 806 68 68 TRP HD1 H 7.095 0.020 1 807 68 68 TRP HE1 H 9.989 0.020 1 808 68 68 TRP HE3 H 7.466 0.020 1 809 68 68 TRP HZ2 H 7.249 0.020 1 810 68 68 TRP HZ3 H 6.897 0.020 1 811 68 68 TRP HH2 H 6.645 0.020 1 812 68 68 TRP C C 178.123 0.400 1 813 68 68 TRP CA C 61.405 0.400 1 814 68 68 TRP CB C 28.579 0.400 1 815 68 68 TRP CD1 C 126.699 0.400 1 816 68 68 TRP CE3 C 120.144 0.400 1 817 68 68 TRP CZ2 C 114.190 0.400 1 818 68 68 TRP CZ3 C 121.570 0.400 1 819 68 68 TRP CH2 C 123.856 0.400 1 820 68 68 TRP N N 121.937 0.400 1 821 68 68 TRP NE1 N 127.686 0.400 1 822 69 69 ILE H H 8.471 0.020 1 823 69 69 ILE HA H 3.433 0.020 1 824 69 69 ILE HB H 2.062 0.020 1 825 69 69 ILE HG12 H 2.063 0.020 2 826 69 69 ILE HG13 H 1.098 0.020 2 827 69 69 ILE HG2 H 0.888 0.020 1 828 69 69 ILE HD1 H 0.853 0.020 1 829 69 69 ILE C C 176.987 0.400 1 830 69 69 ILE CA C 65.348 0.400 1 831 69 69 ILE CB C 36.908 0.400 1 832 69 69 ILE CG1 C 29.917 0.400 1 833 69 69 ILE CG2 C 16.996 0.400 1 834 69 69 ILE CD1 C 12.934 0.400 1 835 69 69 ILE N N 119.326 0.400 1 836 70 70 ASP H H 8.063 0.020 1 837 70 70 ASP HA H 4.300 0.020 1 838 70 70 ASP HB2 H 2.730 0.020 2 839 70 70 ASP HB3 H 2.579 0.020 2 840 70 70 ASP C C 177.986 0.400 1 841 70 70 ASP CA C 57.423 0.400 1 842 70 70 ASP CB C 40.917 0.400 1 843 70 70 ASP N N 118.693 0.400 1 844 71 71 LYS H H 7.627 0.020 1 845 71 71 LYS HA H 3.887 0.020 1 846 71 71 LYS HB2 H 1.898 0.020 2 847 71 71 LYS HB3 H 1.829 0.020 2 848 71 71 LYS HG2 H 1.435 0.020 2 849 71 71 LYS HG3 H 1.223 0.020 2 850 71 71 LYS HD2 H 1.623 0.020 1 851 71 71 LYS HD3 H 1.623 0.020 1 852 71 71 LYS HE2 H 2.820 0.020 2 853 71 71 LYS HE3 H 2.815 0.020 2 854 71 71 LYS C C 178.848 0.400 1 855 71 71 LYS CA C 59.419 0.400 1 856 71 71 LYS CB C 32.332 0.400 1 857 71 71 LYS CG C 24.796 0.400 1 858 71 71 LYS CD C 29.280 0.400 1 859 71 71 LYS CE C 41.780 0.400 1 860 71 71 LYS N N 119.442 0.400 1 861 72 72 ILE H H 7.975 0.020 1 862 72 72 ILE HA H 3.642 0.020 1 863 72 72 ILE HB H 1.400 0.020 1 864 72 72 ILE HG12 H 0.601 0.020 2 865 72 72 ILE HG13 H 1.267 0.020 2 866 72 72 ILE HG2 H 0.471 0.020 1 867 72 72 ILE HD1 H 0.175 0.020 1 868 72 72 ILE C C 177.829 0.400 1 869 72 72 ILE CA C 64.244 0.400 1 870 72 72 ILE CB C 37.285 0.400 1 871 72 72 ILE CG1 C 28.276 0.400 1 872 72 72 ILE CG2 C 16.868 0.400 1 873 72 72 ILE CD1 C 12.820 0.400 1 874 72 72 ILE N N 120.541 0.400 1 875 73 73 LYS H H 8.042 0.020 1 876 73 73 LYS HA H 3.918 0.020 1 877 73 73 LYS HB2 H 1.815 0.020 1 878 73 73 LYS HB3 H 1.814 0.020 1 879 73 73 LYS HG2 H 1.631 0.020 2 880 73 73 LYS HG3 H 1.395 0.020 2 881 73 73 LYS HD2 H 1.645 0.020 2 882 73 73 LYS HD3 H 1.647 0.020 2 883 73 73 LYS HE2 H 2.971 0.020 2 884 73 73 LYS HE3 H 2.875 0.020 2 885 73 73 LYS C C 178.868 0.400 1 886 73 73 LYS CA C 58.788 0.400 1 887 73 73 LYS CB C 32.433 0.400 1 888 73 73 LYS CG C 25.801 0.400 1 889 73 73 LYS CD C 29.191 0.400 1 890 73 73 LYS CE C 41.780 0.400 1 891 73 73 LYS N N 118.794 0.400 1 892 74 74 LYS H H 7.598 0.020 1 893 74 74 LYS HA H 3.976 0.020 1 894 74 74 LYS HB2 H 1.874 0.020 2 895 74 74 LYS HB3 H 1.885 0.020 2 896 74 74 LYS HG2 H 1.417 0.020 2 897 74 74 LYS HG3 H 1.543 0.020 2 898 74 74 LYS HD2 H 1.623 0.020 1 899 74 74 LYS HD3 H 1.623 0.020 1 900 74 74 LYS HE2 H 2.943 0.020 1 901 74 74 LYS HE3 H 2.943 0.020 1 902 74 74 LYS C C 178.476 0.400 1 903 74 74 LYS CA C 58.208 0.400 1 904 74 74 LYS CB C 32.279 0.400 1 905 74 74 LYS CG C 25.252 0.400 1 906 74 74 LYS CD C 28.748 0.400 1 907 74 74 LYS CE C 41.780 0.400 1 908 74 74 LYS N N 117.163 0.400 1 909 75 75 GLU H H 7.692 0.020 1 910 75 75 GLU HA H 4.110 0.020 1 911 75 75 GLU HB2 H 2.081 0.020 2 912 75 75 GLU HB3 H 2.101 0.020 2 913 75 75 GLU HG2 H 2.251 0.020 2 914 75 75 GLU HG3 H 2.488 0.020 2 915 75 75 GLU C C 176.936 0.400 1 916 75 75 GLU CA C 57.630 0.400 1 917 75 75 GLU CB C 30.347 0.400 1 918 75 75 GLU CG C 36.306 0.400 1 919 75 75 GLU N N 117.495 0.400 1 920 76 76 ARG H H 7.664 0.020 1 921 76 76 ARG HA H 4.822 0.020 1 922 76 76 ARG HB2 H 1.695 0.020 2 923 76 76 ARG HB3 H 1.822 0.020 2 924 76 76 ARG HG2 H 1.591 0.020 2 925 76 76 ARG HG3 H 1.593 0.020 2 926 76 76 ARG HD2 H 3.147 0.020 1 927 76 76 ARG HD3 H 3.146 0.020 1 928 76 76 ARG CA C 52.377 0.400 1 929 76 76 ARG CB C 30.000 0.400 1 930 76 76 ARG CG C 25.772 0.400 1 931 76 76 ARG CD C 43.100 0.400 1 932 76 76 ARG N N 118.289 0.400 1 933 77 77 PRO HA H 4.551 0.020 1 934 77 77 PRO HB2 H 1.955 0.020 2 935 77 77 PRO HB3 H 2.323 0.020 2 936 77 77 PRO HG2 H 1.943 0.020 2 937 77 77 PRO HG3 H 1.990 0.020 2 938 77 77 PRO HD2 H 3.586 0.020 2 939 77 77 PRO HD3 H 3.408 0.020 2 940 77 77 PRO C C 177.633 0.400 1 941 77 77 PRO CA C 64.193 0.400 1 942 77 77 PRO CB C 32.000 0.400 1 943 77 77 PRO CG C 27.107 0.400 1 944 77 77 PRO CD C 49.921 0.400 1 945 78 78 GLN H H 8.685 0.020 1 946 78 78 GLN HA H 4.225 0.020 1 947 78 78 GLN HB2 H 2.259 0.020 2 948 78 78 GLN HB3 H 2.105 0.020 2 949 78 78 GLN HG2 H 2.333 0.020 2 950 78 78 GLN HG3 H 2.402 0.020 2 951 78 78 GLN HE21 H 7.586 0.020 2 952 78 78 GLN HE22 H 6.918 0.020 2 953 78 78 GLN C C 175.380 0.400 1 954 78 78 GLN CA C 56.130 0.400 1 955 78 78 GLN CB C 27.355 0.400 1 956 78 78 GLN CG C 34.033 0.400 1 957 78 78 GLN N N 115.557 0.400 1 958 78 78 GLN NE2 N 111.810 0.400 1 959 79 79 LEU H H 7.642 0.020 1 960 79 79 LEU HA H 4.449 0.020 1 961 79 79 LEU HB2 H 1.657 0.020 2 962 79 79 LEU HB3 H 1.402 0.020 2 963 79 79 LEU HG H 1.493 0.020 1 964 79 79 LEU HD1 H 0.791 0.020 2 965 79 79 LEU HD2 H 0.728 0.020 2 966 79 79 LEU C C 175.889 0.400 1 967 79 79 LEU CA C 54.345 0.400 1 968 79 79 LEU CB C 43.220 0.400 1 969 79 79 LEU CG C 24.620 0.400 1 970 79 79 LEU CD1 C 24.794 0.400 1 971 79 79 LEU CD2 C 24.160 0.400 1 972 79 79 LEU N N 121.256 0.400 1 973 80 80 GLU H H 8.325 0.020 1 974 80 80 GLU HA H 4.430 0.020 1 975 80 80 GLU HB2 H 1.982 0.020 1 976 80 80 GLU HB3 H 1.981 0.020 1 977 80 80 GLU HG2 H 2.014 0.020 2 978 80 80 GLU HG3 H 2.334 0.020 2 979 80 80 GLU C C 174.655 0.400 1 980 80 80 GLU CA C 55.327 0.400 1 981 80 80 GLU CB C 30.862 0.400 1 982 80 80 GLU CG C 36.162 0.400 1 983 80 80 GLU N N 123.689 0.400 1 984 81 81 VAL H H 8.633 0.020 1 985 81 81 VAL HA H 4.588 0.020 1 986 81 81 VAL HB H 1.883 0.020 1 987 81 81 VAL HG1 H 0.745 0.020 2 988 81 81 VAL HG2 H 0.767 0.020 2 989 81 81 VAL C C 175.556 0.400 1 990 81 81 VAL CA C 61.058 0.400 1 991 81 81 VAL CB C 32.875 0.400 1 992 81 81 VAL CG1 C 21.051 0.400 1 993 81 81 VAL CG2 C 21.224 0.400 1 994 81 81 VAL N N 125.864 0.400 1 995 82 82 ARG H H 8.759 0.020 1 996 82 82 ARG HA H 4.738 0.020 1 997 82 82 ARG HB2 H 1.813 0.020 2 998 82 82 ARG HB3 H 1.734 0.020 2 999 82 82 ARG HG2 H 1.494 0.020 2 1000 82 82 ARG HG3 H 1.483 0.020 2 1001 82 82 ARG HD2 H 3.159 0.020 2 1002 82 82 ARG HD3 H 3.157 0.020 2 1003 82 82 ARG C C 175.596 0.400 1 1004 82 82 ARG CA C 53.171 0.400 1 1005 82 82 ARG CB C 31.397 0.400 1 1006 82 82 ARG CG C 26.278 0.400 1 1007 82 82 ARG CD C 42.316 0.400 1 1008 82 82 ARG N N 127.773 0.400 1 1009 83 83 LYS H H 8.799 0.020 1 1010 83 83 LYS HA H 4.826 0.020 1 1011 83 83 LYS HB2 H 1.803 0.020 2 1012 83 83 LYS HB3 H 1.606 0.020 2 1013 83 83 LYS HG2 H 1.280 0.020 2 1014 83 83 LYS HG3 H 1.133 0.020 2 1015 83 83 LYS HD2 H 1.631 0.020 1 1016 83 83 LYS HD3 H 1.631 0.020 1 1017 83 83 LYS HE2 H 2.731 0.020 2 1018 83 83 LYS HE3 H 2.784 0.020 2 1019 83 83 LYS C C 175.596 0.400 1 1020 83 83 LYS CA C 55.754 0.400 1 1021 83 83 LYS CB C 33.590 0.400 1 1022 83 83 LYS CG C 25.311 0.400 1 1023 83 83 LYS CD C 29.309 0.400 1 1024 83 83 LYS CE C 41.387 0.400 1 1025 83 83 LYS N N 126.876 0.400 1 1026 84 84 VAL H H 9.384 0.020 1 1027 84 84 VAL HA H 4.563 0.020 1 1028 84 84 VAL HB H 1.963 0.020 1 1029 84 84 VAL HG1 H 0.919 0.020 2 1030 84 84 VAL HG2 H 0.739 0.020 2 1031 84 84 VAL C C 174.929 0.400 1 1032 84 84 VAL CA C 61.192 0.400 1 1033 84 84 VAL CB C 33.950 0.400 1 1034 84 84 VAL CG1 C 21.829 0.400 1 1035 84 84 VAL CG2 C 21.529 0.400 1 1036 84 84 VAL N N 128.808 0.400 1 1037 85 85 THR H H 9.074 0.020 1 1038 85 85 THR HA H 4.768 0.020 1 1039 85 85 THR HB H 4.552 0.020 1 1040 85 85 THR HG2 H 1.151 0.020 1 1041 85 85 THR C C 174.165 0.400 1 1042 85 85 THR CA C 60.256 0.400 1 1043 85 85 THR CB C 70.134 0.400 1 1044 85 85 THR CG2 C 21.857 0.400 1 1045 85 85 THR N N 113.493 0.400 1 1046 86 86 ASP H H 7.654 0.020 1 1047 86 86 ASP HA H 4.857 0.020 1 1048 86 86 ASP HB2 H 2.821 0.020 2 1049 86 86 ASP HB3 H 3.011 0.020 2 1050 86 86 ASP C C 175.067 0.400 1 1051 86 86 ASP CA C 53.119 0.400 1 1052 86 86 ASP CB C 43.132 0.400 1 1053 86 86 ASP N N 118.543 0.400 1 1054 87 87 GLU H H 9.059 0.020 1 1055 87 87 GLU HA H 3.773 0.020 1 1056 87 87 GLU HB2 H 2.043 0.020 2 1057 87 87 GLU HB3 H 1.992 0.020 2 1058 87 87 GLU HG2 H 2.180 0.020 1 1059 87 87 GLU HG3 H 2.180 0.020 1 1060 87 87 GLU C C 177.163 0.400 1 1061 87 87 GLU CA C 59.052 0.400 1 1062 87 87 GLU CB C 29.602 0.400 1 1063 87 87 GLU CG C 35.932 0.400 1 1064 87 87 GLU N N 118.863 0.400 1 1065 88 88 ASP H H 8.429 0.020 1 1066 88 88 ASP HA H 4.388 0.020 1 1067 88 88 ASP HB2 H 2.789 0.020 2 1068 88 88 ASP HB3 H 2.641 0.020 2 1069 88 88 ASP C C 179.357 0.400 1 1070 88 88 ASP CA C 57.577 0.400 1 1071 88 88 ASP CB C 40.095 0.400 1 1072 88 88 ASP N N 121.649 0.400 1 1073 89 89 GLN H H 8.641 0.020 1 1074 89 89 GLN HA H 4.103 0.020 1 1075 89 89 GLN HB2 H 2.413 0.020 2 1076 89 89 GLN HB3 H 2.053 0.020 2 1077 89 89 GLN HG2 H 2.465 0.020 2 1078 89 89 GLN HG3 H 2.861 0.020 2 1079 89 89 GLN HE21 H 7.410 0.020 2 1080 89 89 GLN HE22 H 6.639 0.020 2 1081 89 89 GLN C C 179.299 0.400 1 1082 89 89 GLN CA C 58.186 0.400 1 1083 89 89 GLN CB C 29.219 0.400 1 1084 89 89 GLN CG C 33.572 0.400 1 1085 89 89 GLN N N 120.106 0.400 1 1086 89 89 GLN NE2 N 110.296 0.400 1 1087 90 90 ALA H H 7.618 0.020 1 1088 90 90 ALA HA H 3.936 0.020 1 1089 90 90 ALA HB H 1.398 0.020 1 1090 90 90 ALA C C 178.378 0.400 1 1091 90 90 ALA CA C 54.894 0.400 1 1092 90 90 ALA CB C 18.819 0.400 1 1093 90 90 ALA N N 121.004 0.400 1 1094 91 91 LYS H H 8.641 0.020 1 1095 91 91 LYS HA H 3.903 0.020 1 1096 91 91 LYS HB2 H 1.951 0.020 2 1097 91 91 LYS HB3 H 1.964 0.020 2 1098 91 91 LYS HG2 H 1.422 0.020 2 1099 91 91 LYS HG3 H 1.764 0.020 2 1100 91 91 LYS HD2 H 1.720 0.020 2 1101 91 91 LYS HD3 H 1.711 0.020 2 1102 91 91 LYS HE2 H 2.920 0.020 1 1103 91 91 LYS HE3 H 2.920 0.020 1 1104 91 91 LYS C C 179.024 0.400 1 1105 91 91 LYS CA C 60.132 0.400 1 1106 91 91 LYS CB C 32.029 0.400 1 1107 91 91 LYS CG C 26.487 0.400 1 1108 91 91 LYS CD C 29.104 0.400 1 1109 91 91 LYS CE C 41.780 0.400 1 1110 91 91 LYS N N 117.163 0.400 1 1111 92 92 GLN H H 7.914 0.020 1 1112 92 92 GLN HA H 4.002 0.020 1 1113 92 92 GLN HB2 H 2.210 0.020 2 1114 92 92 GLN HB3 H 2.207 0.020 2 1115 92 92 GLN HG2 H 2.416 0.020 2 1116 92 92 GLN HG3 H 2.485 0.020 2 1117 92 92 GLN HE21 H 7.643 0.020 2 1118 92 92 GLN HE22 H 6.862 0.020 2 1119 92 92 GLN C C 178.005 0.400 1 1120 92 92 GLN CA C 58.521 0.400 1 1121 92 92 GLN CB C 27.978 0.400 1 1122 92 92 GLN CG C 33.572 0.400 1 1123 92 92 GLN N N 119.384 0.400 1 1124 92 92 GLN NE2 N 114.163 0.400 1 1125 93 93 ILE H H 7.503 0.020 1 1126 93 93 ILE HA H 3.783 0.020 1 1127 93 93 ILE HB H 2.087 0.020 1 1128 93 93 ILE HG12 H 1.705 0.020 2 1129 93 93 ILE HG13 H 1.261 0.020 2 1130 93 93 ILE HG2 H 0.830 0.020 1 1131 93 93 ILE HD1 H 0.774 0.020 1 1132 93 93 ILE C C 178.025 0.400 1 1133 93 93 ILE CA C 63.981 0.400 1 1134 93 93 ILE CB C 37.224 0.400 1 1135 93 93 ILE CG1 C 28.655 0.400 1 1136 93 93 ILE CG2 C 16.469 0.400 1 1137 93 93 ILE CD1 C 13.474 0.400 1 1138 93 93 ILE N N 119.442 0.400 1 1139 94 94 LEU H H 7.620 0.020 1 1140 94 94 LEU HA H 4.006 0.020 1 1141 94 94 LEU HB2 H 1.787 0.020 2 1142 94 94 LEU HB3 H 1.672 0.020 2 1143 94 94 LEU HG H 1.625 0.020 1 1144 94 94 LEU HD1 H 0.916 0.020 2 1145 94 94 LEU HD2 H 0.850 0.020 2 1146 94 94 LEU C C 178.926 0.400 1 1147 94 94 LEU CA C 57.784 0.400 1 1148 94 94 LEU CB C 41.299 0.400 1 1149 94 94 LEU CG C 26.861 0.400 1 1150 94 94 LEU CD1 C 24.828 0.400 1 1151 94 94 LEU CD2 C 24.160 0.400 1 1152 94 94 LEU N N 118.863 0.400 1 1153 95 95 GLU H H 8.349 0.020 1 1154 95 95 GLU HA H 4.003 0.020 1 1155 95 95 GLU HB2 H 2.094 0.020 2 1156 95 95 GLU HB3 H 2.096 0.020 2 1157 95 95 GLU HG2 H 2.334 0.020 2 1158 95 95 GLU HG3 H 2.332 0.020 2 1159 95 95 GLU C C 179.181 0.400 1 1160 95 95 GLU CA C 58.879 0.400 1 1161 95 95 GLU CB C 29.039 0.400 1 1162 95 95 GLU CG C 35.932 0.400 1 1163 95 95 GLU N N 119.616 0.400 1 1164 96 96 ASP H H 8.189 0.020 1 1165 96 96 ASP HA H 4.429 0.020 1 1166 96 96 ASP HB2 H 2.894 0.020 2 1167 96 96 ASP HB3 H 2.696 0.020 2 1168 96 96 ASP C C 177.868 0.400 1 1169 96 96 ASP CA C 56.788 0.400 1 1170 96 96 ASP CB C 40.368 0.400 1 1171 96 96 ASP N N 120.079 0.400 1 1172 97 97 LEU H H 7.882 0.020 1 1173 97 97 LEU HA H 4.130 0.020 1 1174 97 97 LEU HB2 H 1.978 0.020 2 1175 97 97 LEU HB3 H 1.593 0.020 2 1176 97 97 LEU HG H 1.987 0.020 1 1177 97 97 LEU HD1 H 0.899 0.020 2 1178 97 97 LEU HD2 H 0.913 0.020 2 1179 97 97 LEU C C 178.946 0.400 1 1180 97 97 LEU CA C 56.946 0.400 1 1181 97 97 LEU CB C 41.743 0.400 1 1182 97 97 LEU CG C 26.390 0.400 1 1183 97 97 LEU CD1 C 25.772 0.400 1 1184 97 97 LEU CD2 C 22.549 0.400 1 1185 97 97 LEU N N 119.356 0.400 1 1186 98 98 LYS H H 7.754 0.020 1 1187 98 98 LYS HA H 4.166 0.020 1 1188 98 98 LYS HB2 H 1.932 0.020 2 1189 98 98 LYS HB3 H 1.924 0.020 2 1190 98 98 LYS HG2 H 1.461 0.020 2 1191 98 98 LYS HG3 H 1.589 0.020 2 1192 98 98 LYS HD2 H 1.671 0.020 2 1193 98 98 LYS HD3 H 1.669 0.020 2 1194 98 98 LYS HE2 H 2.914 0.020 1 1195 98 98 LYS HE3 H 2.914 0.020 1 1196 98 98 LYS C C 177.790 0.400 1 1197 98 98 LYS CA C 57.444 0.400 1 1198 98 98 LYS CB C 32.061 0.400 1 1199 98 98 LYS CG C 24.597 0.400 1 1200 98 98 LYS CD C 28.776 0.400 1 1201 98 98 LYS CE C 41.780 0.400 1 1202 98 98 LYS N N 118.540 0.400 1 1203 99 99 LYS H H 7.856 0.020 1 1204 99 99 LYS HA H 4.227 0.020 1 1205 99 99 LYS HB2 H 1.909 0.020 1 1206 99 99 LYS HB3 H 1.910 0.020 1 1207 99 99 LYS HG2 H 1.454 0.020 2 1208 99 99 LYS HG3 H 1.566 0.020 2 1209 99 99 LYS HD2 H 1.695 0.020 2 1210 99 99 LYS HD3 H 1.693 0.020 2 1211 99 99 LYS HE2 H 2.969 0.020 2 1212 99 99 LYS HE3 H 2.977 0.020 2 1213 99 99 LYS C C 177.163 0.400 1 1214 99 99 LYS CA C 56.976 0.400 1 1215 99 99 LYS CB C 32.331 0.400 1 1216 99 99 LYS CG C 24.871 0.400 1 1217 99 99 LYS CD C 28.925 0.400 1 1218 99 99 LYS CE C 41.780 0.400 1 1219 99 99 LYS N N 119.611 0.400 1 1220 100 100 LYS H H 8.094 0.020 1 1221 100 100 LYS HA H 4.268 0.020 1 1222 100 100 LYS HB2 H 1.883 0.020 1 1223 100 100 LYS HB3 H 1.884 0.020 1 1224 100 100 LYS HG2 H 1.489 0.020 2 1225 100 100 LYS HG3 H 1.495 0.020 2 1226 100 100 LYS HD2 H 1.691 0.020 1 1227 100 100 LYS HD3 H 1.692 0.020 1 1228 100 100 LYS HE2 H 3.014 0.020 2 1229 100 100 LYS HE3 H 3.006 0.020 2 1230 100 100 LYS CA C 56.756 0.400 1 1231 100 100 LYS CB C 32.416 0.400 1 1232 100 100 LYS CG C 24.597 0.400 1 1233 100 100 LYS CD C 28.918 0.400 1 1234 100 100 LYS CE C 41.780 0.400 1 1235 100 100 LYS N N 120.755 0.400 1 1236 102 102 SER HA H 4.455 0.020 1 1237 102 102 SER HB2 H 3.894 0.020 2 1238 102 102 SER HB3 H 3.929 0.020 2 1239 102 102 SER C C 174.536 0.400 1 1240 102 102 SER CA C 58.127 0.400 1 1241 102 102 SER CB C 63.796 0.400 1 1242 103 103 LEU H H 8.302 0.020 1 1243 103 103 LEU HA H 4.338 0.020 1 1244 103 103 LEU HB2 H 1.643 0.020 2 1245 103 103 LEU HB3 H 1.570 0.020 2 1246 103 103 LEU HG H 1.643 0.020 1 1247 103 103 LEU HD1 H 0.855 0.020 2 1248 103 103 LEU HD2 H 0.858 0.020 2 1249 103 103 LEU C C 177.379 0.400 1 1250 103 103 LEU CA C 55.057 0.400 1 1251 103 103 LEU CB C 41.882 0.400 1 1252 103 103 LEU CG C 26.651 0.400 1 1253 103 103 LEU CD1 C 23.181 0.400 1 1254 103 103 LEU CD2 C 23.124 0.400 1 1255 103 103 LEU N N 123.358 0.400 1 1256 104 104 GLU H H 8.281 0.020 1 1257 104 104 GLU HA H 4.168 0.020 1 1258 104 104 GLU HB2 H 1.914 0.020 2 1259 104 104 GLU HB3 H 1.851 0.020 2 1260 104 104 GLU HG2 H 2.125 0.020 2 1261 104 104 GLU HG3 H 2.200 0.020 2 1262 104 104 GLU CA C 56.556 0.400 1 1263 104 104 GLU CB C 29.859 0.400 1 1264 104 104 GLU CG C 35.846 0.400 1 1265 104 104 GLU N N 120.502 0.400 1 1266 105 105 HIS H H 8.198 0.020 1 stop_ save_