data_15841 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Protein FeoA from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR17 ; _BMRB_accession_number 15841 _BMRB_flat_file_name bmr15841.str _Entry_type original _Submission_date 2008-06-29 _Accession_date 2008-06-29 _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 Zeri Ana . . 2 Singarapu Kiran K. . 3 Mills Jeffrey L. . 4 Wu Yibing . . 5 Garcia Erwin . . 6 Wang Huang . . 7 Jiang Mei . . 8 Foote Erica L. . 9 Xiao Rong . . 10 Nair Rajesh . . 11 Everett John K. . 12 Swapna G V.T. . 13 Acton Thomas B. . 14 Rost Burkhard . . 15 Montelione Gaetano T. . 16 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 363 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly names' 2008-08-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of Protein FeoA from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR17 ; _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 Zeri Ana . . 2 Singarapu Kiran K. . 3 Mills Jeffrey L. . 4 Wu Yibing . . 5 Garcia Erwin . . 6 Wang Huang . . 7 Jiang Mei . . 8 Foote Erica L. . 9 Xiao Rong . . 10 Nair Rajesh . . 11 Everett John K. . 12 Swapna G V.T. . 13 Acton Thomas B. . 14 Rost Burkhard . . 15 Montelione Gaetano T. . 16 Szyperski Thomas . . stop_ _Journal_abbreviation 'Not known' _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 'Protein FeoA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CmR17 $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CmR17 _Molecular_mass 9247.962 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MFSLRDAKCGQTVKVVKLHG TGALKRRIMDMGITRGCEIY IRKVAPLGDPIQINVRGYEL SLRKSAAEMIEVELEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 SER 4 LEU 5 ARG 6 ASP 7 ALA 8 LYS 9 CYS 10 GLY 11 GLN 12 THR 13 VAL 14 LYS 15 VAL 16 VAL 17 LYS 18 LEU 19 HIS 20 GLY 21 THR 22 GLY 23 ALA 24 LEU 25 LYS 26 ARG 27 ARG 28 ILE 29 MET 30 ASP 31 MET 32 GLY 33 ILE 34 THR 35 ARG 36 GLY 37 CYS 38 GLU 39 ILE 40 TYR 41 ILE 42 ARG 43 LYS 44 VAL 45 ALA 46 PRO 47 LEU 48 GLY 49 ASP 50 PRO 51 ILE 52 GLN 53 ILE 54 ASN 55 VAL 56 ARG 57 GLY 58 TYR 59 GLU 60 LEU 61 SER 62 LEU 63 ARG 64 LYS 65 SER 66 ALA 67 ALA 68 GLU 69 MET 70 ILE 71 GLU 72 VAL 73 GLU 74 LEU 75 GLU 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS 81 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K5L "Solution Nmr Structure Of Protein Feoa From Clostridium Thermocellum, Northeast Structural Genomics Consortium Target Cmr17" 100.00 81 100.00 100.00 5.55e-51 DBJ GAE86915 "ferrous iron transport protein A [[Clostridium] straminisolvens JCM 21531]" 55.56 47 100.00 100.00 4.02e-23 EMBL CDG35310 "hypothetical protein CTHBC1_0646 [Ruminiclostridium thermocellum BC1]" 90.12 73 100.00 100.00 1.09e-44 GB ABN51854 "FeoA family protein [Ruminiclostridium thermocellum ATCC 27405]" 90.12 73 100.00 100.00 1.09e-44 GB ADU74670 "FeoA family protein [Ruminiclostridium thermocellum DSM 1313]" 90.12 73 100.00 100.00 1.09e-44 GB EEU02157 "FeoA family protein [Ruminiclostridium thermocellum DSM 2360]" 90.12 73 98.63 98.63 2.16e-43 GB EFB38990 "FeoA family protein [Ruminiclostridium thermocellum JW20]" 90.12 73 100.00 100.00 1.09e-44 GB EIC05553 "FeoA family protein [Ruminiclostridium thermocellum YS]" 90.12 73 100.00 100.00 1.09e-44 REF WP_003516537 "iron transporter FeoA [Ruminiclostridium thermocellum]" 90.12 73 98.63 98.63 2.16e-43 REF WP_003520966 "iron transporter FeoA [Ruminiclostridium thermocellum]" 90.12 73 100.00 100.00 1.09e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Clostridium thermocellum' 1515 Bacteria . Clostridium thermocellum 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 $entity 'recombinant technology' . Escherichia coli . 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-10% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' 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 refinement stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version . loop_ _Vendor _Address _Electronic_address Glaser . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HCCH_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH COSY' _Sample_label $sample_1 save_ save_GFT_(4,3)D_simNOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D simNOESY' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HNCABCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNCABCA' _Sample_label $sample_1 save_ save_GFT_(4,3)D_CABCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D CABCACONH' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HABCABCONHN_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HABCABCONHN' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 . M pH 6.5 . 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 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $AutoAssign $XEASY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCO' 'GFT (4,3)D HCCH COSY' 'GFT (4,3)D simNOESY' 'GFT (4,3)D HNCABCA' 'GFT (4,3)D CABCACONH' 'GFT (4,3)D HABCABCONHN' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CmR17 _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 H H 8.26 . 1 2 1 1 MET HA H 4.08 . 1 3 1 1 MET HB2 H 2.06 . 2 4 1 1 MET HB3 H 2.06 . 2 5 1 1 MET HE H 1.65 . 1 6 1 1 MET HG2 H 2.37 . 2 7 1 1 MET HG3 H 2.17 . 2 8 1 1 MET C C 170.6 . 1 9 1 1 MET CA C 54.9 . 1 10 1 1 MET CB C 33.1 . 1 11 1 1 MET CE C 17.5 . 1 12 1 1 MET CG C 30.3 . 1 13 1 1 MET N N 120.1 . 1 14 2 2 PHE H H 9.36 . 1 15 2 2 PHE HA H 4.96 . 1 16 2 2 PHE HB2 H 2.99 . 2 17 2 2 PHE HB3 H 3.62 . 2 18 2 2 PHE HD1 H 7.35 . 3 19 2 2 PHE HD2 H 7.35 . 3 20 2 2 PHE HE1 H 7.01 . 3 21 2 2 PHE HE2 H 7.01 . 3 22 2 2 PHE HZ H 7.07 . 1 23 2 2 PHE C C 173.3 . 1 24 2 2 PHE CA C 56.4 . 1 25 2 2 PHE CB C 38.5 . 1 26 2 2 PHE CD1 C 131.9 . 1 27 2 2 PHE CE1 C 130.4 . 1 28 2 2 PHE CZ C 128.4 . 1 29 2 2 PHE N N 127.3 . 1 30 3 3 SER H H 9.15 . 1 31 3 3 SER HA H 5.59 . 1 32 3 3 SER HB2 H 3.61 . 2 33 3 3 SER HB3 H 4.26 . 2 34 3 3 SER C C 176.1 . 1 35 3 3 SER CA C 56.5 . 1 36 3 3 SER CB C 68.1 . 1 37 3 3 SER N N 124.0 . 1 38 4 4 LEU H H 8.54 . 1 39 4 4 LEU HA H 3.77 . 1 40 4 4 LEU HB2 H 2.14 . 2 41 4 4 LEU HB3 H 1.29 . 2 42 4 4 LEU HD1 H 0.76 . 2 43 4 4 LEU HD2 H 0.71 . 2 44 4 4 LEU HG H 1.60 . 1 45 4 4 LEU C C 177.2 . 1 46 4 4 LEU CA C 57.3 . 1 47 4 4 LEU CB C 41.6 . 1 48 4 4 LEU CD1 C 26.8 . 1 49 4 4 LEU CD2 C 22.3 . 1 50 4 4 LEU CG C 26.8 . 1 51 4 4 LEU N N 120.8 . 1 52 5 5 ARG H H 7.15 . 1 53 5 5 ARG HA H 3.83 . 1 54 5 5 ARG HB2 H 1.63 . 2 55 5 5 ARG HB3 H 1.52 . 2 56 5 5 ARG HD2 H 3.08 . 2 57 5 5 ARG HD3 H 3.08 . 2 58 5 5 ARG HG2 H 1.68 . 2 59 5 5 ARG HG3 H 1.76 . 2 60 5 5 ARG C C 175.9 . 1 61 5 5 ARG CA C 57.3 . 1 62 5 5 ARG CB C 29.4 . 1 63 5 5 ARG CD C 43.3 . 1 64 5 5 ARG CG C 26.6 . 1 65 5 5 ARG N N 115.1 . 1 66 6 6 ASP H H 7.60 . 1 67 6 6 ASP HA H 4.49 . 1 68 6 6 ASP HB2 H 2.63 . 2 69 6 6 ASP HB3 H 2.42 . 2 70 6 6 ASP C C 175.7 . 1 71 6 6 ASP CA C 54.7 . 1 72 6 6 ASP CB C 42.0 . 1 73 6 6 ASP N N 117.0 . 1 74 7 7 ALA H H 6.99 . 1 75 7 7 ALA HA H 4.39 . 1 76 7 7 ALA HB H 1.34 . 1 77 7 7 ALA C C 175.3 . 1 78 7 7 ALA CA C 51.6 . 1 79 7 7 ALA CB C 19.5 . 1 80 7 7 ALA N N 122.2 . 1 81 8 8 LYS H H 8.27 . 1 82 8 8 LYS HA H 4.48 . 1 83 8 8 LYS HB2 H 1.87 . 2 84 8 8 LYS HB3 H 1.42 . 2 85 8 8 LYS HD2 H 1.63 . 2 86 8 8 LYS HD3 H 1.63 . 2 87 8 8 LYS HE2 H 3.01 . 2 88 8 8 LYS HE3 H 3.01 . 2 89 8 8 LYS HG2 H 1.41 . 2 90 8 8 LYS HG3 H 1.47 . 2 91 8 8 LYS C C 175.6 . 1 92 8 8 LYS CA C 53.8 . 1 93 8 8 LYS CB C 34.6 . 1 94 8 8 LYS CD C 28.5 . 1 95 8 8 LYS CE C 42.1 . 1 96 8 8 LYS CG C 24.6 . 1 97 8 8 LYS N N 118.5 . 1 98 9 9 CYS H H 8.40 . 1 99 9 9 CYS HA H 3.63 . 1 100 9 9 CYS HB2 H 2.81 . 2 101 9 9 CYS HB3 H 2.67 . 2 102 9 9 CYS C C 175.7 . 1 103 9 9 CYS CA C 60.3 . 1 104 9 9 CYS CB C 26.7 . 1 105 9 9 CYS N N 117.1 . 1 106 10 10 GLY H H 8.95 . 1 107 10 10 GLY HA2 H 3.79 . 2 108 10 10 GLY HA3 H 4.35 . 2 109 10 10 GLY C C 174.6 . 1 110 10 10 GLY CA C 44.6 . 1 111 10 10 GLY N N 114.2 . 1 112 11 11 GLN H H 7.75 . 1 113 11 11 GLN HA H 4.50 . 1 114 11 11 GLN HB2 H 2.35 . 2 115 11 11 GLN HB3 H 1.78 . 2 116 11 11 GLN HE21 H 7.63 . 2 117 11 11 GLN HE22 H 6.66 . 2 118 11 11 GLN HG2 H 2.29 . 2 119 11 11 GLN HG3 H 2.28 . 2 120 11 11 GLN C C 174.2 . 1 121 11 11 GLN CA C 56.0 . 1 122 11 11 GLN CB C 29.4 . 1 123 11 11 GLN CG C 35.0 . 1 124 11 11 GLN N N 118.9 . 1 125 11 11 GLN NE2 N 111.9 . 1 126 12 12 THR H H 8.38 . 1 127 12 12 THR HA H 5.33 . 1 128 12 12 THR HB H 3.93 . 1 129 12 12 THR HG2 H 1.13 . 1 130 12 12 THR C C 174.1 . 1 131 12 12 THR CA C 62.1 . 1 132 12 12 THR CB C 69.6 . 1 133 12 12 THR CG2 C 21.2 . 1 134 12 12 THR N N 116.6 . 1 135 13 13 VAL H H 9.19 . 1 136 13 13 VAL HA H 5.14 . 1 137 13 13 VAL HB H 1.98 . 1 138 13 13 VAL HG1 H 0.75 . 2 139 13 13 VAL HG2 H 0.64 . 2 140 13 13 VAL C C 173.2 . 1 141 13 13 VAL CA C 57.3 . 1 142 13 13 VAL CB C 35.1 . 1 143 13 13 VAL CG1 C 21.3 . 1 144 13 13 VAL CG2 C 19.0 . 1 145 13 13 VAL N N 117.5 . 1 146 14 14 LYS H H 9.00 . 1 147 14 14 LYS HA H 5.35 . 1 148 14 14 LYS HB2 H 1.64 . 2 149 14 14 LYS HB3 H 1.64 . 2 150 14 14 LYS HD2 H 1.63 . 2 151 14 14 LYS HD3 H 1.62 . 2 152 14 14 LYS HE2 H 2.92 . 2 153 14 14 LYS HE3 H 2.92 . 2 154 14 14 LYS HG2 H 1.23 . 2 155 14 14 LYS HG3 H 1.23 . 2 156 14 14 LYS C C 176.9 . 1 157 14 14 LYS CA C 53.8 . 1 158 14 14 LYS CB C 35.5 . 1 159 14 14 LYS CD C 29.3 . 1 160 14 14 LYS CE C 41.6 . 1 161 14 14 LYS CG C 24.5 . 1 162 14 14 LYS N N 120.3 . 1 163 15 15 VAL H H 8.62 . 1 164 15 15 VAL HA H 3.88 . 1 165 15 15 VAL HB H 2.26 . 1 166 15 15 VAL HG1 H 0.84 . 2 167 15 15 VAL HG2 H 0.64 . 2 168 15 15 VAL C C 176.7 . 1 169 15 15 VAL CA C 64.3 . 1 170 15 15 VAL CB C 31.5 . 1 171 15 15 VAL CG1 C 23.7 . 1 172 15 15 VAL CG2 C 21.2 . 1 173 15 15 VAL N N 123.1 . 1 174 16 16 VAL H H 9.58 . 1 175 16 16 VAL HA H 4.10 . 1 176 16 16 VAL HB H 1.72 . 1 177 16 16 VAL HG1 H 0.90 . 2 178 16 16 VAL HG2 H 0.90 . 2 179 16 16 VAL C C 175.3 . 1 180 16 16 VAL CA C 63.4 . 1 181 16 16 VAL CB C 33.7 . 1 182 16 16 VAL CG1 C -7.4 . 1 183 16 16 VAL CG2 C 20.6 . 1 184 16 16 VAL N N 130.1 . 1 185 17 17 LYS H H 7.49 . 1 186 17 17 LYS HA H 4.38 . 1 187 17 17 LYS HB2 H 1.83 . 2 188 17 17 LYS HB3 H 1.71 . 2 189 17 17 LYS HD2 H 1.55 . 2 190 17 17 LYS HD3 H 1.47 . 2 191 17 17 LYS HE2 H 2.76 . 2 192 17 17 LYS HE3 H 2.68 . 2 193 17 17 LYS HG2 H 0.85 . 2 194 17 17 LYS HG3 H 1.10 . 2 195 17 17 LYS C C 172.9 . 1 196 17 17 LYS CA C 56.2 . 1 197 17 17 LYS CB C 35.5 . 1 198 17 17 LYS CD C 28.9 . 1 199 17 17 LYS CE C 41.7 . 1 200 17 17 LYS CG C 24.5 . 1 201 17 17 LYS N N 116.8 . 1 202 18 18 LEU H H 8.52 . 1 203 18 18 LEU HA H 4.89 . 1 204 18 18 LEU HB2 H 1.79 . 2 205 18 18 LEU HB3 H 1.39 . 2 206 18 18 LEU HD1 H 0.94 . 2 207 18 18 LEU HD2 H 0.83 . 2 208 18 18 LEU HG H 1.63 . 1 209 18 18 LEU C C 175.6 . 1 210 18 18 LEU CA C 53.8 . 1 211 18 18 LEU CB C 42.5 . 1 212 18 18 LEU CD1 C 25.5 . 1 213 18 18 LEU CD2 C 24.9 . 1 214 18 18 LEU CG C 27.6 . 1 215 18 18 LEU N N 124.1 . 1 216 19 19 HIS H H 8.79 . 1 217 19 19 HIS HA H 4.62 . 1 218 19 19 HIS HB2 H 3.20 . 2 219 19 19 HIS HB3 H 3.12 . 2 220 19 19 HIS HD2 H 6.84 . 1 221 19 19 HIS HE1 H 8.05 . 1 222 19 19 HIS C C 173.0 . 1 223 19 19 HIS CA C 55.5 . 1 224 19 19 HIS CB C 32.8 . 1 225 19 19 HIS CD2 C 117.7 . 1 226 19 19 HIS CE1 C 137.4 . 1 227 19 19 HIS N N 122.7 . 1 228 20 20 GLY H H 8.10 . 1 229 20 20 GLY HA2 H 3.92 . 2 230 20 20 GLY HA3 H 4.51 . 2 231 20 20 GLY C C 174.5 . 1 232 20 20 GLY CA C 44.2 . 1 233 20 20 GLY N N 103.4 . 1 234 21 21 THR H H 7.75 . 1 235 21 21 THR HA H 4.45 . 1 236 21 21 THR HB H 4.56 . 1 237 21 21 THR HG2 H 1.34 . 1 238 21 21 THR C C 175.4 . 1 239 21 21 THR CA C 60.8 . 1 240 21 21 THR CB C 70.9 . 1 241 21 21 THR CG2 C 21.2 . 1 242 21 21 THR N N 108.6 . 1 243 22 22 GLY H H 8.78 . 1 244 22 22 GLY HA2 H 3.75 . 2 245 22 22 GLY HA3 H 4.03 . 2 246 22 22 GLY C C 176.2 . 1 247 22 22 GLY CA C 47.3 . 1 248 22 22 GLY N N 108.6 . 1 249 23 23 ALA H H 8.48 . 1 250 23 23 ALA HA H 4.08 . 1 251 23 23 ALA HB H 1.42 . 1 252 23 23 ALA C C 180.1 . 1 253 23 23 ALA CA C 54.7 . 1 254 23 23 ALA CB C 18.4 . 1 255 23 23 ALA N N 123.3 . 1 256 24 24 LEU H H 7.83 . 1 257 24 24 LEU HA H 4.12 . 1 258 24 24 LEU HB2 H 1.86 . 2 259 24 24 LEU HB3 H 1.69 . 2 260 24 24 LEU HD1 H 0.97 . 2 261 24 24 LEU HD2 H 0.98 . 2 262 24 24 LEU HG H 1.69 . 1 263 24 24 LEU C C 178.6 . 1 264 24 24 LEU CA C 57.8 . 1 265 24 24 LEU CB C 41.1 . 1 266 24 24 LEU CD1 C 23.6 . 1 267 24 24 LEU CD2 C 23.6 . 1 268 24 24 LEU CG C 27.2 . 1 269 24 24 LEU N N 120.4 . 1 270 25 25 LYS H H 7.96 . 1 271 25 25 LYS HA H 3.75 . 1 272 25 25 LYS HB2 H 1.69 . 2 273 25 25 LYS HB3 H 1.65 . 2 274 25 25 LYS HD2 H 1.48 . 2 275 25 25 LYS HD3 H 1.48 . 2 276 25 25 LYS HE2 H 2.83 . 2 277 25 25 LYS HE3 H 2.74 . 2 278 25 25 LYS HG2 H 1.42 . 2 279 25 25 LYS HG3 H 1.16 . 2 280 25 25 LYS C C 178.3 . 1 281 25 25 LYS CA C 60.4 . 1 282 25 25 LYS CB C 32.0 . 1 283 25 25 LYS CD C 29.8 . 1 284 25 25 LYS CE C 41.6 . 1 285 25 25 LYS CG C 25.8 . 1 286 25 25 LYS N N 118.0 . 1 287 26 26 ARG H H 7.89 . 1 288 26 26 ARG HA H 3.97 . 1 289 26 26 ARG HB2 H 1.95 . 2 290 26 26 ARG HB3 H 1.89 . 2 291 26 26 ARG HD2 H 3.19 . 2 292 26 26 ARG HD3 H 3.26 . 2 293 26 26 ARG HG2 H 1.71 . 2 294 26 26 ARG HG3 H 1.67 . 2 295 26 26 ARG C C 177.7 . 1 296 26 26 ARG CA C 58.7 . 1 297 26 26 ARG CB C 30.0 . 1 298 26 26 ARG CD C 42.9 . 1 299 26 26 ARG CG C 26.7 . 1 300 26 26 ARG N N 117.1 . 1 301 27 27 ARG H H 7.66 . 1 302 27 27 ARG HA H 4.10 . 1 303 27 27 ARG HB2 H 2.01 . 2 304 27 27 ARG HB3 H 2.01 . 2 305 27 27 ARG HD2 H 3.23 . 2 306 27 27 ARG HD3 H 3.23 . 2 307 27 27 ARG HG2 H 1.68 . 2 308 27 27 ARG HG3 H 1.81 . 2 309 27 27 ARG C C 179.0 . 1 310 27 27 ARG CA C 59.1 . 1 311 27 27 ARG CB C 29.8 . 1 312 27 27 ARG CD C 43.4 . 1 313 27 27 ARG CG C 27.6 . 1 314 27 27 ARG N N 118.6 . 1 315 28 28 ILE H H 7.97 . 1 316 28 28 ILE HA H 3.74 . 1 317 28 28 ILE HB H 2.01 . 1 318 28 28 ILE HD1 H 0.80 . 1 319 28 28 ILE HG12 H 1.02 . 2 320 28 28 ILE HG13 H 1.78 . 2 321 28 28 ILE HG2 H 0.92 . 1 322 28 28 ILE C C 178.7 . 1 323 28 28 ILE CA C 64.8 . 1 324 28 28 ILE CB C 38.1 . 1 325 28 28 ILE CD1 C 12.7 . 1 326 28 28 ILE CG1 C 28.9 . 1 327 28 28 ILE CG2 C 19.2 . 1 328 28 28 ILE N N 119.4 . 1 329 29 29 MET H H 8.42 . 1 330 29 29 MET HA H 4.37 . 1 331 29 29 MET HB2 H 2.11 . 2 332 29 29 MET HB3 H 2.04 . 2 333 29 29 MET HE H 2.05 . 1 334 29 29 MET HG2 H 2.77 . 2 335 29 29 MET HG3 H 2.53 . 2 336 29 29 MET C C 181.4 . 1 337 29 29 MET CA C 59.1 . 1 338 29 29 MET CB C 32.8 . 1 339 29 29 MET CE C 18.0 . 1 340 29 29 MET CG C 32.4 . 1 341 29 29 MET N N 119.9 . 1 342 30 30 ASP H H 8.65 . 1 343 30 30 ASP HA H 4.44 . 1 344 30 30 ASP HB2 H 2.88 . 2 345 30 30 ASP HB3 H 2.67 . 2 346 30 30 ASP C C 178.2 . 1 347 30 30 ASP CA C 56.7 . 1 348 30 30 ASP CB C 39.9 . 1 349 30 30 ASP N N 121.8 . 1 350 31 31 MET H H 7.57 . 1 351 31 31 MET HA H 4.29 . 1 352 31 31 MET HB2 H 2.34 . 2 353 31 31 MET HB3 H 2.25 . 2 354 31 31 MET HE H 2.08 . 1 355 31 31 MET HG2 H 2.92 . 2 356 31 31 MET HG3 H 2.66 . 2 357 31 31 MET C C 175.7 . 1 358 31 31 MET CA C 56.8 . 1 359 31 31 MET CB C 33.3 . 1 360 31 31 MET CE C 17.5 . 1 361 31 31 MET CG C 32.4 . 1 362 31 31 MET N N 117.5 . 1 363 32 32 GLY H H 7.99 . 1 364 32 32 GLY HA2 H 4.27 . 2 365 32 32 GLY HA3 H 3.63 . 2 366 32 32 GLY C C 173.6 . 1 367 32 32 GLY CA C 44.2 . 1 368 32 32 GLY N N 104.4 . 1 369 33 33 ILE H H 7.14 . 1 370 33 33 ILE HA H 4.12 . 1 371 33 33 ILE HB H 1.84 . 1 372 33 33 ILE HD1 H 0.92 . 1 373 33 33 ILE HG12 H 1.43 . 2 374 33 33 ILE HG13 H 0.74 . 2 375 33 33 ILE HG2 H 0.68 . 1 376 33 33 ILE C C 172.4 . 1 377 33 33 ILE CA C 61.7 . 1 378 33 33 ILE CB C 37.2 . 1 379 33 33 ILE CD1 C 20.6 . 1 380 33 33 ILE CG1 C 27.6 . 1 381 33 33 ILE CG2 C 18.0 . 1 382 33 33 ILE N N 120.8 . 1 383 34 34 THR H H 6.93 . 1 384 34 34 THR HA H 4.59 . 1 385 34 34 THR HB H 4.29 . 1 386 34 34 THR HG2 H 1.07 . 1 387 34 34 THR C C 174.4 . 1 388 34 34 THR CA C 58.3 . 1 389 34 34 THR CB C 72.2 . 1 390 34 34 THR CG2 C 21.2 . 1 391 34 34 THR N N 113.3 . 1 392 35 35 ARG H H 8.76 . 1 393 35 35 ARG HA H 3.52 . 1 394 35 35 ARG HB2 H 1.79 . 2 395 35 35 ARG HB3 H 1.73 . 2 396 35 35 ARG HD2 H 3.24 . 2 397 35 35 ARG HD3 H 3.34 . 2 398 35 35 ARG HG2 H 1.43 . 2 399 35 35 ARG HG3 H 1.68 . 2 400 35 35 ARG C C 176.8 . 1 401 35 35 ARG CA C 58.7 . 1 402 35 35 ARG CB C 29.7 . 1 403 35 35 ARG CD C 43.4 . 1 404 35 35 ARG CG C 27.0 . 1 405 35 35 ARG N N 121.3 . 1 406 36 36 GLY H H 8.95 . 1 407 36 36 GLY HA2 H 4.46 . 2 408 36 36 GLY HA3 H 3.56 . 2 409 36 36 GLY C C 173.9 . 1 410 36 36 GLY CA C 44.7 . 1 411 36 36 GLY N N 114.2 . 1 412 37 37 CYS H H 7.95 . 1 413 37 37 CYS HA H 4.55 . 1 414 37 37 CYS HB2 H 3.14 . 2 415 37 37 CYS HB3 H 2.99 . 2 416 37 37 CYS C C 172.9 . 1 417 37 37 CYS CA C 59.2 . 1 418 37 37 CYS CB C 28.0 . 1 419 37 37 CYS N N 118.4 . 1 420 38 38 GLU H H 8.54 . 1 421 38 38 GLU HA H 5.16 . 1 422 38 38 GLU HB2 H 2.02 . 2 423 38 38 GLU HB3 H 1.91 . 2 424 38 38 GLU HG2 H 2.31 . 2 425 38 38 GLU HG3 H 2.06 . 2 426 38 38 GLU C C 176.0 . 1 427 38 38 GLU CA C 55.3 . 1 428 38 38 GLU CB C 31.5 . 1 429 38 38 GLU CG C 37.2 . 1 430 38 38 GLU N N 123.1 . 1 431 39 39 ILE H H 9.36 . 1 432 39 39 ILE HA H 4.60 . 1 433 39 39 ILE HB H 1.52 . 1 434 39 39 ILE HD1 H 0.57 . 1 435 39 39 ILE HG12 H 1.58 . 2 436 39 39 ILE HG13 H 0.89 . 2 437 39 39 ILE HG2 H 0.76 . 1 438 39 39 ILE C C 173.7 . 1 439 39 39 ILE CA C 60.5 . 1 440 39 39 ILE CB C 41.3 . 1 441 39 39 ILE CD1 C 14.4 . 1 442 39 39 ILE CG1 C 27.0 . 1 443 39 39 ILE CG2 C 18.8 . 1 444 39 39 ILE N N 124.0 . 1 445 40 40 TYR H H 8.54 . 1 446 40 40 TYR HA H 5.34 . 1 447 40 40 TYR HB2 H 3.12 . 2 448 40 40 TYR HB3 H 2.80 . 2 449 40 40 TYR HD1 H 6.97 . 3 450 40 40 TYR HD2 H 6.97 . 3 451 40 40 TYR HE1 H 6.59 . 3 452 40 40 TYR HE2 H 6.59 . 3 453 40 40 TYR C C 175.0 . 1 454 40 40 TYR CA C 55.9 . 1 455 40 40 TYR CB C 40.9 . 1 456 40 40 TYR CD1 C 132.8 . 1 457 40 40 TYR CE1 C 117.8 . 1 458 40 40 TYR N N 127.0 . 1 459 41 41 ILE H H 7.85 . 1 460 41 41 ILE HA H 3.91 . 1 461 41 41 ILE HB H 1.98 . 1 462 41 41 ILE HD1 H 0.62 . 1 463 41 41 ILE HG12 H 1.14 . 2 464 41 41 ILE HG13 H 1.14 . 2 465 41 41 ILE HG2 H 0.47 . 1 466 41 41 ILE C C 173.6 . 1 467 41 41 ILE CA C 61.5 . 1 468 41 41 ILE CB C 35.8 . 1 469 41 41 ILE CD1 C 14.1 . 1 470 41 41 ILE CG1 C 28.3 . 1 471 41 41 ILE CG2 C 18.9 . 1 472 41 41 ILE N N 127.8 . 1 473 42 42 ARG H H 8.46 . 1 474 42 42 ARG HA H 4.11 . 1 475 42 42 ARG HB2 H 1.65 . 2 476 42 42 ARG HB3 H 1.65 . 2 477 42 42 ARG HD2 H 3.28 . 2 478 42 42 ARG HD3 H 3.26 . 2 479 42 42 ARG HG2 H 1.68 . 2 480 42 42 ARG HG3 H 1.68 . 2 481 42 42 ARG C C 176.5 . 1 482 42 42 ARG CA C 57.7 . 1 483 42 42 ARG CB C 31.4 . 1 484 42 42 ARG CD C 43.1 . 1 485 42 42 ARG CG C 27.3 . 1 486 42 42 ARG N N 128.1 . 1 487 43 43 LYS H H 7.92 . 1 488 43 43 LYS HA H 4.53 . 1 489 43 43 LYS HB2 H 1.69 . 2 490 43 43 LYS HB3 H 1.69 . 2 491 43 43 LYS HD2 H 1.64 . 2 492 43 43 LYS HD3 H 1.64 . 2 493 43 43 LYS HE2 H 2.93 . 2 494 43 43 LYS HE3 H 2.93 . 2 495 43 43 LYS HG2 H 1.33 . 2 496 43 43 LYS HG3 H 1.24 . 2 497 43 43 LYS C C 173.1 . 1 498 43 43 LYS CA C 56.4 . 1 499 43 43 LYS CB C 36.1 . 1 500 43 43 LYS CD C 28.8 . 1 501 43 43 LYS CE C 41.8 . 1 502 43 43 LYS CG C 24.8 . 1 503 43 43 LYS N N 116.4 . 1 504 44 44 VAL H H 8.45 . 1 505 44 44 VAL HA H 4.26 . 1 506 44 44 VAL HB H 1.90 . 1 507 44 44 VAL HG1 H 1.01 . 2 508 44 44 VAL HG2 H 0.84 . 2 509 44 44 VAL C C 175.0 . 1 510 44 44 VAL CA C 61.5 . 1 511 44 44 VAL CB C 34.2 . 1 512 44 44 VAL CG1 C 20.7 . 1 513 44 44 VAL CG2 C 20.7 . 1 514 44 44 VAL N N 123.9 . 1 515 45 45 ALA H H 7.55 . 1 516 45 45 ALA HA H 4.48 . 1 517 45 45 ALA HB H 1.39 . 1 518 45 45 ALA CA C 51.5 . 1 519 45 45 ALA CB C 17.6 . 1 520 45 45 ALA N N 129.6 . 1 521 46 46 PRO HA H 4.29 . 1 522 46 46 PRO HB2 H 2.40 . 2 523 46 46 PRO HB3 H 1.89 . 2 524 46 46 PRO HD2 H 3.85 . 2 525 46 46 PRO HD3 H 3.76 . 2 526 46 46 PRO HG2 H 2.18 . 2 527 46 46 PRO HG3 H 2.07 . 2 528 46 46 PRO C C 177.8 . 1 529 46 46 PRO CA C 65.5 . 1 530 46 46 PRO CB C 31.6 . 1 531 46 46 PRO CD C 50.2 . 1 532 46 46 PRO CG C 27.6 . 1 533 47 47 LEU H H 8.33 . 1 534 47 47 LEU HA H 4.33 . 1 535 47 47 LEU HB2 H 1.92 . 2 536 47 47 LEU HB3 H 1.75 . 2 537 47 47 LEU HD1 H 0.94 . 2 538 47 47 LEU HD2 H 0.88 . 2 539 47 47 LEU HG H 1.61 . 1 540 47 47 LEU C C 178.0 . 1 541 47 47 LEU CA C 55.3 . 1 542 47 47 LEU CB C 40.3 . 1 543 47 47 LEU CD1 C 24.9 . 1 544 47 47 LEU CD2 C 22.6 . 1 545 47 47 LEU CG C 27.3 . 1 546 47 47 LEU N N 115.1 . 1 547 48 48 GLY H H 8.42 . 1 548 48 48 GLY HA2 H 4.09 . 2 549 48 48 GLY HA3 H 3.49 . 2 550 48 48 GLY C C 171.9 . 1 551 48 48 GLY CA C 45.5 . 1 552 48 48 GLY N N 107.4 . 1 553 49 49 ASP H H 6.85 . 1 554 49 49 ASP HA H 5.05 . 1 555 49 49 ASP HB2 H 2.76 . 2 556 49 49 ASP HB3 H 2.38 . 2 557 49 49 ASP CA C 50.2 . 1 558 49 49 ASP CB C 45.3 . 1 559 49 49 ASP N N 116.0 . 1 560 50 50 PRO HA H 5.45 . 1 561 50 50 PRO HB2 H 1.97 . 2 562 50 50 PRO HB3 H 2.01 . 2 563 50 50 PRO HD2 H 3.42 . 2 564 50 50 PRO HD3 H 3.42 . 2 565 50 50 PRO HG2 H 1.64 . 2 566 50 50 PRO HG3 H 1.86 . 2 567 50 50 PRO C C 174.9 . 1 568 50 50 PRO CA C 63.9 . 1 569 50 50 PRO CB C 35.6 . 1 570 50 50 PRO CD C 50.0 . 1 571 50 50 PRO CG C 24.0 . 1 572 51 51 ILE H H 8.98 . 1 573 51 51 ILE HA H 4.40 . 1 574 51 51 ILE HB H 1.60 . 1 575 51 51 ILE HD1 H 0.74 . 1 576 51 51 ILE HG12 H 1.04 . 2 577 51 51 ILE HG13 H 1.55 . 2 578 51 51 ILE HG2 H 0.80 . 1 579 51 51 ILE C C 174.5 . 1 580 51 51 ILE CA C 61.1 . 1 581 51 51 ILE CB C 40.9 . 1 582 51 51 ILE CD1 C 14.9 . 1 583 51 51 ILE CG1 C 27.9 . 1 584 51 51 ILE CG2 C 17.8 . 1 585 51 51 ILE N N 118.1 . 1 586 52 52 GLN H H 9.06 . 1 587 52 52 GLN HA H 5.16 . 1 588 52 52 GLN HB2 H 2.12 . 2 589 52 52 GLN HB3 H 2.12 . 2 590 52 52 GLN HE21 H 6.74 . 2 591 52 52 GLN HE22 H 7.68 . 2 592 52 52 GLN HG2 H 2.28 . 2 593 52 52 GLN HG3 H 2.28 . 2 594 52 52 GLN C C 175.8 . 1 595 52 52 GLN CA C 54.9 . 1 596 52 52 GLN CB C 29.6 . 1 597 52 52 GLN CG C 33.7 . 1 598 52 52 GLN N N 126.1 . 1 599 52 52 GLN NE2 N 110.9 . 1 600 53 53 ILE H H 9.08 . 1 601 53 53 ILE HA H 5.44 . 1 602 53 53 ILE HB H 1.95 . 1 603 53 53 ILE HD1 H 0.72 . 1 604 53 53 ILE HG12 H 1.03 . 2 605 53 53 ILE HG13 H 1.38 . 2 606 53 53 ILE HG2 H 0.78 . 1 607 53 53 ILE C C 174.0 . 1 608 53 53 ILE CA C 58.7 . 1 609 53 53 ILE CB C 41.5 . 1 610 53 53 ILE CD1 C 14.0 . 1 611 53 53 ILE CG1 C 25.5 . 1 612 53 53 ILE CG2 C 18.9 . 1 613 53 53 ILE N N 117.6 . 1 614 54 54 ASN H H 9.36 . 1 615 54 54 ASN HA H 5.84 . 1 616 54 54 ASN HB2 H 2.80 . 2 617 54 54 ASN HB3 H 2.72 . 2 618 54 54 ASN HD21 H 6.59 . 2 619 54 54 ASN HD22 H 7.65 . 2 620 54 54 ASN C C 174.8 . 1 621 54 54 ASN CA C 52.3 . 1 622 54 54 ASN CB C 42.2 . 1 623 54 54 ASN N N 120.1 . 1 624 54 54 ASN ND2 N 110.9 . 1 625 55 55 VAL H H 8.90 . 1 626 55 55 VAL HA H 4.48 . 1 627 55 55 VAL HB H 1.99 . 1 628 55 55 VAL HG1 H 0.94 . 2 629 55 55 VAL HG2 H 0.91 . 2 630 55 55 VAL C C 174.4 . 1 631 55 55 VAL CA C 60.8 . 1 632 55 55 VAL CB C 34.3 . 1 633 55 55 VAL CG1 C 22.0 . 1 634 55 55 VAL CG2 C 20.2 . 1 635 55 55 VAL N N 124.4 . 1 636 56 56 ARG H H 9.68 . 1 637 56 56 ARG HA H 3.88 . 1 638 56 56 ARG HB2 H 1.97 . 2 639 56 56 ARG HB3 H 2.19 . 2 640 56 56 ARG HD2 H 3.35 . 2 641 56 56 ARG HD3 H 3.35 . 2 642 56 56 ARG HG2 H 1.77 . 2 643 56 56 ARG HG3 H 1.77 . 2 644 56 56 ARG C C 175.0 . 1 645 56 56 ARG CA C 57.2 . 1 646 56 56 ARG CB C 28.4 . 1 647 56 56 ARG CD C 43.7 . 1 648 56 56 ARG CG C 28.4 . 1 649 56 56 ARG N N 125.1 . 1 650 57 57 GLY H H 8.13 . 1 651 57 57 GLY HA2 H 4.13 . 2 652 57 57 GLY HA3 H 3.61 . 2 653 57 57 GLY C C 174.3 . 1 654 57 57 GLY CA C 45.3 . 1 655 57 57 GLY N N 103.5 . 1 656 58 58 TYR H H 8.18 . 1 657 58 58 TYR HA H 4.75 . 1 658 58 58 TYR HB2 H 3.09 . 2 659 58 58 TYR HB3 H 3.00 . 2 660 58 58 TYR HD1 H 7.17 . 3 661 58 58 TYR HD2 H 7.17 . 3 662 58 58 TYR HE1 H 6.84 . 3 663 58 58 TYR HE2 H 6.84 . 3 664 58 58 TYR C C 174.5 . 1 665 58 58 TYR CA C 56.6 . 1 666 58 58 TYR CB C 39.5 . 1 667 58 58 TYR CD1 C 133.2 . 1 668 58 58 TYR CE1 C 117.8 . 1 669 58 58 TYR N N 121.3 . 1 670 59 59 GLU H H 8.48 . 1 671 59 59 GLU HA H 5.12 . 1 672 59 59 GLU HB2 H 2.01 . 2 673 59 59 GLU HB3 H 1.94 . 2 674 59 59 GLU HG2 H 2.31 . 2 675 59 59 GLU HG3 H 2.20 . 2 676 59 59 GLU C C 178.4 . 1 677 59 59 GLU CA C 55.2 . 1 678 59 59 GLU CB C 30.4 . 1 679 59 59 GLU CG C 35.9 . 1 680 59 59 GLU N N 122.4 . 1 681 60 60 LEU H H 8.90 . 1 682 60 60 LEU HA H 4.83 . 1 683 60 60 LEU HB2 H 1.49 . 2 684 60 60 LEU HB3 H 1.49 . 2 685 60 60 LEU HD1 H 1.01 . 2 686 60 60 LEU HD2 H 0.94 . 2 687 60 60 LEU HG H 1.60 . 1 688 60 60 LEU C C 175.1 . 1 689 60 60 LEU CA C 53.8 . 1 690 60 60 LEU CB C 46.2 . 1 691 60 60 LEU CD1 C 24.1 . 1 692 60 60 LEU CD2 C 26.2 . 1 693 60 60 LEU CG C 26.8 . 1 694 60 60 LEU N N 124.6 . 1 695 61 61 SER H H 8.39 . 1 696 61 61 SER HA H 5.15 . 1 697 61 61 SER HB2 H 3.67 . 2 698 61 61 SER HB3 H 3.67 . 2 699 61 61 SER C C 173.3 . 1 700 61 61 SER CA C 56.6 . 1 701 61 61 SER CB C 63.9 . 1 702 61 61 SER N N 116.1 . 1 703 62 62 LEU H H 9.19 . 1 704 62 62 LEU HA H 4.70 . 1 705 62 62 LEU HB2 H 1.64 . 2 706 62 62 LEU HB3 H 1.32 . 2 707 62 62 LEU HD1 H 0.72 . 2 708 62 62 LEU HD2 H 0.72 . 2 709 62 62 LEU HG H 1.54 . 1 710 62 62 LEU C C 175.8 . 1 711 62 62 LEU CA C 53.0 . 1 712 62 62 LEU CB C 45.9 . 1 713 62 62 LEU CD1 C 25.5 . 1 714 62 62 LEU CD2 C 25.5 . 1 715 62 62 LEU CG C 26.8 . 1 716 62 62 LEU N N 126.8 . 1 717 63 63 ARG H H 8.67 . 1 718 63 63 ARG HA H 4.64 . 1 719 63 63 ARG HB2 H 1.82 . 2 720 63 63 ARG HB3 H 2.23 . 2 721 63 63 ARG HD2 H 3.08 . 2 722 63 63 ARG HD3 H 3.33 . 2 723 63 63 ARG HG2 H 1.76 . 2 724 63 63 ARG HG3 H 1.91 . 2 725 63 63 ARG C C 176.0 . 1 726 63 63 ARG CA C 53.7 . 1 727 63 63 ARG CB C 29.1 . 1 728 63 63 ARG CD C 41.2 . 1 729 63 63 ARG CG C 26.3 . 1 730 63 63 ARG N N 120.6 . 1 731 64 64 LYS H H 8.90 . 1 732 64 64 LYS HA H 3.80 . 1 733 64 64 LYS HB2 H 1.92 . 2 734 64 64 LYS HB3 H 1.72 . 2 735 64 64 LYS HD2 H 1.63 . 2 736 64 64 LYS HD3 H 1.56 . 2 737 64 64 LYS HE2 H 2.89 . 2 738 64 64 LYS HE3 H 2.89 . 2 739 64 64 LYS HG2 H 1.39 . 2 740 64 64 LYS HG3 H 1.29 . 2 741 64 64 LYS C C 177.1 . 1 742 64 64 LYS CA C 60.2 . 1 743 64 64 LYS CB C 32.3 . 1 744 64 64 LYS CD C 29.4 . 1 745 64 64 LYS CE C 41.6 . 1 746 64 64 LYS CG C 24.5 . 1 747 64 64 LYS N N 124.6 . 1 748 65 65 SER H H 8.38 . 1 749 65 65 SER HA H 4.13 . 1 750 65 65 SER HB2 H 3.84 . 2 751 65 65 SER HB3 H 3.84 . 2 752 65 65 SER C C 176.0 . 1 753 65 65 SER CA C 60.3 . 1 754 65 65 SER CB C 61.9 . 1 755 65 65 SER N N 110.9 . 1 756 66 66 ALA H H 6.91 . 1 757 66 66 ALA HA H 4.29 . 1 758 66 66 ALA HB H 1.45 . 1 759 66 66 ALA C C 178.8 . 1 760 66 66 ALA CA C 54.0 . 1 761 66 66 ALA CB C 18.8 . 1 762 66 66 ALA N N 122.6 . 1 763 67 67 ALA H H 8.05 . 1 764 67 67 ALA HA H 3.85 . 1 765 67 67 ALA HB H 1.28 . 1 766 67 67 ALA C C 178.8 . 1 767 67 67 ALA CA C 54.9 . 1 768 67 67 ALA CB C 18.7 . 1 769 67 67 ALA N N 118.8 . 1 770 68 68 GLU H H 7.91 . 1 771 68 68 GLU HA H 4.15 . 1 772 68 68 GLU HB2 H 2.06 . 2 773 68 68 GLU HB3 H 1.90 . 2 774 68 68 GLU HG2 H 2.32 . 2 775 68 68 GLU HG3 H 2.24 . 2 776 68 68 GLU C C 175.9 . 1 777 68 68 GLU CA C 57.2 . 1 778 68 68 GLU CB C 29.8 . 1 779 68 68 GLU CG C 36.5 . 1 780 68 68 GLU N N 113.1 . 1 781 69 69 MET H H 7.36 . 1 782 69 69 MET HA H 4.59 . 1 783 69 69 MET HB2 H 2.79 . 2 784 69 69 MET HB3 H 2.10 . 2 785 69 69 MET HE H 2.06 . 1 786 69 69 MET HG2 H 2.54 . 2 787 69 69 MET HG3 H 2.40 . 2 788 69 69 MET C C 174.4 . 1 789 69 69 MET CA C 53.8 . 1 790 69 69 MET CB C 32.4 . 1 791 69 69 MET CE C 16.2 . 1 792 69 69 MET CG C 32.4 . 1 793 69 69 MET N N 114.1 . 1 794 70 70 ILE H H 7.31 . 1 795 70 70 ILE HA H 4.26 . 1 796 70 70 ILE HB H 1.88 . 1 797 70 70 ILE HD1 H 0.70 . 1 798 70 70 ILE HG12 H 2.03 . 2 799 70 70 ILE HG13 H 0.71 . 2 800 70 70 ILE HG2 H 0.65 . 1 801 70 70 ILE C C 174.1 . 1 802 70 70 ILE CA C 60.9 . 1 803 70 70 ILE CB C 38.7 . 1 804 70 70 ILE CD1 C 15.0 . 1 805 70 70 ILE CG1 C 26.7 . 1 806 70 70 ILE CG2 C 18.3 . 1 807 70 70 ILE N N 120.3 . 1 808 71 71 GLU H H 8.91 . 1 809 71 71 GLU HA H 4.75 . 1 810 71 71 GLU HB2 H 2.39 . 2 811 71 71 GLU HB3 H 2.13 . 2 812 71 71 GLU HG2 H 2.61 . 2 813 71 71 GLU HG3 H 2.18 . 2 814 71 71 GLU C C 177.1 . 1 815 71 71 GLU CA C 55.9 . 1 816 71 71 GLU CB C 30.6 . 1 817 71 71 GLU CG C 35.5 . 1 818 71 71 GLU N N 129.5 . 1 819 72 72 VAL H H 8.88 . 1 820 72 72 VAL HA H 5.52 . 1 821 72 72 VAL HB H 1.89 . 1 822 72 72 VAL HG1 H 0.71 . 2 823 72 72 VAL HG2 H 0.14 . 2 824 72 72 VAL C C 173.2 . 1 825 72 72 VAL CA C 58.5 . 1 826 72 72 VAL CB C 36.2 . 1 827 72 72 VAL CG1 C -5.4 . 1 828 72 72 VAL CG2 C 17.6 . 1 829 72 72 VAL N N 119.4 . 1 830 73 73 GLU H H 8.72 . 1 831 73 73 GLU HA H 4.75 . 1 832 73 73 GLU HB2 H 1.90 . 2 833 73 73 GLU HB3 H 1.93 . 2 834 73 73 GLU HG2 H 2.13 . 2 835 73 73 GLU HG3 H 2.19 . 2 836 73 73 GLU C C 175.3 . 1 837 73 73 GLU CA C 54.0 . 1 838 73 73 GLU CB C 33.3 . 1 839 73 73 GLU CG C 35.5 . 1 840 73 73 GLU N N 116.6 . 1 841 74 74 LEU H H 8.78 . 1 842 74 74 LEU HA H 4.33 . 1 843 74 74 LEU HB2 H 1.47 . 2 844 74 74 LEU HB3 H 1.47 . 2 845 74 74 LEU HD1 H 0.87 . 2 846 74 74 LEU HD2 H 0.75 . 2 847 74 74 LEU HG H 1.52 . 1 848 74 74 LEU C C 176.4 . 1 849 74 74 LEU CA C 55.4 . 1 850 74 74 LEU CB C 42.6 . 1 851 74 74 LEU CD1 C 24.2 . 1 852 74 74 LEU CD2 C 22.0 . 1 853 74 74 LEU CG C 27.1 . 1 854 74 74 LEU N N 124.1 . 1 855 75 75 GLU H H 8.45 . 1 856 75 75 GLU HA H 4.35 . 1 857 75 75 GLU HB2 H 1.81 . 2 858 75 75 GLU HB3 H 1.74 . 2 859 75 75 GLU HG2 H 2.08 . 2 860 75 75 GLU HG3 H 2.11 . 2 861 75 75 GLU C C 175.7 . 1 862 75 75 GLU CA C 55.8 . 1 863 75 75 GLU CB C 30.5 . 1 864 75 75 GLU CG C 35.8 . 1 865 75 75 GLU N N 123.5 . 1 866 76 76 HIS H H 8.50 . 1 867 76 76 HIS HA H 4.59 . 1 868 76 76 HIS HB2 H 2.96 . 2 869 76 76 HIS HB3 H 2.96 . 2 870 76 76 HIS HD2 H 7.01 . 1 871 76 76 HIS HE1 H 8.08 . 1 872 76 76 HIS C C 173.8 . 1 873 76 76 HIS CA C 55.7 . 1 874 76 76 HIS CB C 30.2 . 1 875 76 76 HIS CD2 C 119.8 . 1 876 76 76 HIS CE1 C 136.1 . 1 877 76 76 HIS N N 120.8 . 1 878 77 77 HIS H H 8.10 . 1 879 77 77 HIS HA H 4.61 . 1 880 77 77 HIS HB2 H 3.12 . 2 881 77 77 HIS HB3 H 3.11 . 2 882 77 77 HIS HD2 H 7.08 . 1 883 77 77 HIS HE1 H 8.08 . 1 884 77 77 HIS C C 180.0 . 1 885 77 77 HIS CA C 56.4 . 1 886 77 77 HIS CB C 29.9 . 1 887 77 77 HIS CD2 C 119.8 . 1 888 77 77 HIS CE1 C 136.1 . 1 889 77 77 HIS N N 125.1 . 1 890 78 78 HIS H H 8.25 . 1 891 78 78 HIS HA H 4.62 . 1 892 78 78 HIS HB2 H 3.12 . 2 893 78 78 HIS HB3 H 3.11 . 2 894 78 78 HIS HD2 H 7.08 . 1 895 78 78 HIS HE1 H 8.08 . 1 896 78 78 HIS C C 180.0 . 1 897 78 78 HIS CA C 56.4 . 1 898 78 78 HIS CB C 29.9 . 1 899 78 78 HIS CD2 C 119.8 . 1 900 78 78 HIS CE1 C 136.1 . 1 901 78 78 HIS N N 119.4 . 1 902 79 79 HIS H H 8.25 . 1 903 79 79 HIS HA H 4.62 . 1 904 79 79 HIS HB2 H 3.12 . 2 905 79 79 HIS HB3 H 3.11 . 2 906 79 79 HIS HD2 H 7.08 . 1 907 79 79 HIS HE1 H 8.08 . 1 908 79 79 HIS C C 180.0 . 1 909 79 79 HIS CA C 56.4 . 1 910 79 79 HIS CB C 29.9 . 1 911 79 79 HIS CD2 C 119.8 . 1 912 79 79 HIS CE1 C 136.1 . 1 913 79 79 HIS N N 119.4 . 1 914 80 80 HIS H H 8.25 . 1 915 80 80 HIS HA H 4.62 . 1 916 80 80 HIS HB2 H 3.12 . 2 917 80 80 HIS HB3 H 3.11 . 2 918 80 80 HIS HD2 H 7.08 . 1 919 80 80 HIS HE1 H 8.08 . 1 920 80 80 HIS C C 180.0 . 1 921 80 80 HIS CA C 56.4 . 1 922 80 80 HIS CB C 29.9 . 1 923 80 80 HIS CD2 C 119.8 . 1 924 80 80 HIS CE1 C 136.1 . 1 925 80 80 HIS N N 119.4 . 1 926 81 81 HIS H H 8.25 . 1 927 81 81 HIS HA H 4.62 . 1 928 81 81 HIS HB2 H 3.12 . 2 929 81 81 HIS HB3 H 3.11 . 2 930 81 81 HIS HD2 H 7.08 . 1 931 81 81 HIS HE1 H 8.08 . 1 932 81 81 HIS CA C 56.4 . 1 933 81 81 HIS CB C 29.9 . 1 934 81 81 HIS CD2 C 119.8 . 1 935 81 81 HIS CE1 C 136.1 . 1 936 81 81 HIS N N 119.4 . 1 stop_ save_