data_15834 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of FeoA protein from Chlorobium tepidum. Northeast Structural Genomics Consortium target CtR121 ; _BMRB_accession_number 15834 _BMRB_flat_file_name bmr15834.str _Entry_type original _Submission_date 2008-06-27 _Accession_date 2008-06-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Sathyamoorthy Bharathwaj . . 3 Mills Jeffrey L. . 4 Zeri Ana . . 5 Zhao Li . . 6 Hamilton Keith . . 7 Foote Erica L. . 8 Xiao Rong . . 9 Nair Rajesh . . 10 Baran Michael C. . 11 Swapna G. V.T . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 560 "13C chemical shifts" 416 "15N chemical shifts" 104 "coupling constants" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-07-24 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 FeoA protein from Chlorobium tepidum. Northeast Structural Genomics Consortium target CtR121' _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 Eletsky Alexander . . 2 Sathyamoorthy Bharathwaj . . 3 Mills Jeffrey L. . 4 Zeri Ana . . 5 Zhao Li . . 6 Hamilton Keith . . 7 Foote Erica L. . 8 Xiao Rong . . 9 Nair Rajesh . . 10 Baran Michael C. . 11 Swapna G. V.T . 12 Acton Thomas B. . 13 Rost Burkhard L. . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ _Journal_abbreviation 'Proteins: Struct. Funct. Genet.' _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 FeoA_protein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FeoA_protein $FeoA_protein 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_FeoA_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FeoA_protein _Molecular_mass 11872.900 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MKLSELKAGDRAEVTSVAAE PAVRRRLMDLGLVRGAKLKV LRFAPLGDPIEVNCNGMLLT MRRNEAEGITVHILAGDEGH PHGWPGFRRRHRFGKRALEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LEU 4 SER 5 GLU 6 LEU 7 LYS 8 ALA 9 GLY 10 ASP 11 ARG 12 ALA 13 GLU 14 VAL 15 THR 16 SER 17 VAL 18 ALA 19 ALA 20 GLU 21 PRO 22 ALA 23 VAL 24 ARG 25 ARG 26 ARG 27 LEU 28 MET 29 ASP 30 LEU 31 GLY 32 LEU 33 VAL 34 ARG 35 GLY 36 ALA 37 LYS 38 LEU 39 LYS 40 VAL 41 LEU 42 ARG 43 PHE 44 ALA 45 PRO 46 LEU 47 GLY 48 ASP 49 PRO 50 ILE 51 GLU 52 VAL 53 ASN 54 CYS 55 ASN 56 GLY 57 MET 58 LEU 59 LEU 60 THR 61 MET 62 ARG 63 ARG 64 ASN 65 GLU 66 ALA 67 GLU 68 GLY 69 ILE 70 THR 71 VAL 72 HIS 73 ILE 74 LEU 75 ALA 76 GLY 77 ASP 78 GLU 79 GLY 80 HIS 81 PRO 82 HIS 83 GLY 84 TRP 85 PRO 86 GLY 87 PHE 88 ARG 89 ARG 90 ARG 91 HIS 92 ARG 93 PHE 94 GLY 95 LYS 96 ARG 97 ALA 98 LEU 99 GLU 100 HIS 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 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 2K5F "Solution Nmr Structure Of Feoa Protein From Chlorobium Tepidum. Northeast Structural Genomics Consortium Target Ctr121" 100.00 105 100.00 100.00 4.98e-68 GB AAM71305 "ferrous iron transport protein A [Chlorobium tepidum TLS]" 92.38 97 100.00 100.00 7.19e-62 REF NP_660963 "ferrous iron transport protein A [Chlorobium tepidum TLS]" 92.38 97 100.00 100.00 7.19e-62 REF WP_010931751 "iron transporter FeoA [Chlorobaculum tepidum]" 92.38 97 100.00 100.00 7.19e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $FeoA_protein 'Chlorobium tepidum' 1097 Bacteria . Chlorobium tepidum feoA-2 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 $FeoA_protein 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FeoA_protein 1.26 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FeoA_protein 1.26 mM '[U-5% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0.2 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Wishat and Sykes' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_ali_8 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY ali' _Sample_label $NC save_ save_(4,3)D_GFT_L-HCCH-COSY_aro_9 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT L-HCCH-COSY aro' _Sample_label $NC save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $NC save_ save_3D_HNCO_(hbond)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO (hbond)' _Sample_label $NC save_ save_3D_1H-15N,13Cali,13Caro_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N,13Cali,13Caro NOESY' _Sample_label $NC save_ save_2D_1H-13C_CT-HSQC_28ms_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC 28ms' _Sample_label $NC5 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' 115 . mM 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 $CARA stop_ loop_ _Experiment_label '3D HNCO' '3D HNCO (hbond)' '3D 1H-15N,13Cali,13Caro NOESY' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FeoA_protein _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 HA H 4.226 0.020 1 2 1 1 MET HB2 H 2.157 0.020 2 3 1 1 MET HB3 H 2.157 0.020 2 4 1 1 MET HE H 2.050 0.020 1 5 1 1 MET HG2 H 2.467 0.020 2 6 1 1 MET HG3 H 2.467 0.020 2 7 1 1 MET C C 172.471 0.400 1 8 1 1 MET CA C 54.946 0.400 1 9 1 1 MET CB C 33.443 0.400 1 10 1 1 MET CE C 16.800 0.400 1 11 1 1 MET CG C 30.653 0.400 1 12 2 2 LYS H H 9.220 0.020 1 13 2 2 LYS HA H 5.341 0.020 1 14 2 2 LYS HB2 H 2.042 0.020 2 15 2 2 LYS HB3 H 1.740 0.020 2 16 2 2 LYS HD2 H 1.715 0.020 2 17 2 2 LYS HD3 H 1.462 0.020 2 18 2 2 LYS HE2 H 2.949 0.020 2 19 2 2 LYS HE3 H 2.949 0.020 2 20 2 2 LYS HG2 H 1.537 0.020 2 21 2 2 LYS HG3 H 1.466 0.020 2 22 2 2 LYS C C 178.833 0.400 1 23 2 2 LYS CA C 54.043 0.400 1 24 2 2 LYS CB C 34.584 0.400 1 25 2 2 LYS CD C 28.462 0.400 1 26 2 2 LYS CE C 42.009 0.400 1 27 2 2 LYS CG C 24.503 0.400 1 28 2 2 LYS N N 124.072 0.400 1 29 3 3 LEU H H 8.895 0.020 1 30 3 3 LEU HA H 3.867 0.020 1 31 3 3 LEU HB2 H 1.265 0.020 1 32 3 3 LEU HB3 H 2.332 0.020 1 33 3 3 LEU HD1 H 0.835 0.020 1 34 3 3 LEU HD2 H 0.779 0.020 1 35 3 3 LEU HG H 1.502 0.020 1 36 3 3 LEU C C 176.369 0.400 1 37 3 3 LEU CA C 58.172 0.400 1 38 3 3 LEU CB C 41.141 0.400 1 39 3 3 LEU CD1 C 25.370 0.400 1 40 3 3 LEU CD2 C 26.016 0.400 1 41 3 3 LEU CG C 27.598 0.400 1 42 3 3 LEU N N 123.303 0.400 1 43 4 4 SER H H 6.934 0.020 1 44 4 4 SER HA H 3.912 0.020 1 45 4 4 SER HB2 H 4.145 0.020 2 46 4 4 SER HB3 H 3.494 0.020 2 47 4 4 SER C C 174.073 0.400 1 48 4 4 SER CA C 59.303 0.400 1 49 4 4 SER CB C 62.241 0.400 1 50 4 4 SER N N 105.316 0.400 1 51 5 5 GLU H H 7.703 0.020 1 52 5 5 GLU HA H 4.375 0.020 1 53 5 5 GLU HB2 H 2.225 0.020 2 54 5 5 GLU HB3 H 2.225 0.020 2 55 5 5 GLU HG2 H 2.212 0.020 2 56 5 5 GLU HG3 H 2.212 0.020 2 57 5 5 GLU C C 176.407 0.400 1 58 5 5 GLU CA C 56.011 0.400 1 59 5 5 GLU CB C 30.656 0.400 1 60 5 5 GLU CG C 37.646 0.400 1 61 5 5 GLU N N 119.533 0.400 1 62 6 6 LEU H H 7.206 0.020 1 63 6 6 LEU HA H 4.265 0.020 1 64 6 6 LEU HB2 H 1.944 0.020 2 65 6 6 LEU HB3 H 1.944 0.020 2 66 6 6 LEU HD1 H 0.753 0.020 1 67 6 6 LEU HD2 H 0.791 0.020 1 68 6 6 LEU HG H 1.963 0.020 1 69 6 6 LEU C C 174.536 0.400 1 70 6 6 LEU CA C 54.942 0.400 1 71 6 6 LEU CB C 42.420 0.400 1 72 6 6 LEU CD1 C 25.860 0.400 1 73 6 6 LEU CD2 C 22.900 0.400 1 74 6 6 LEU CG C 27.558 0.400 1 75 6 6 LEU N N 120.218 0.400 1 76 7 7 LYS H H 8.817 0.020 1 77 7 7 LYS HA H 4.545 0.020 1 78 7 7 LYS HB2 H 1.729 0.020 2 79 7 7 LYS HB3 H 1.729 0.020 2 80 7 7 LYS HD2 H 1.613 0.020 2 81 7 7 LYS HD3 H 1.613 0.020 2 82 7 7 LYS HE2 H 3.000 0.020 2 83 7 7 LYS HE3 H 3.000 0.020 2 84 7 7 LYS HG2 H 1.479 0.020 2 85 7 7 LYS HG3 H 1.340 0.020 2 86 7 7 LYS C C 176.259 0.400 1 87 7 7 LYS CA C 53.412 0.400 1 88 7 7 LYS CB C 34.582 0.400 1 89 7 7 LYS CD C 28.484 0.400 1 90 7 7 LYS CE C 42.058 0.400 1 91 7 7 LYS CG C 23.892 0.400 1 92 7 7 LYS N N 117.148 0.400 1 93 8 8 ALA H H 8.551 0.020 1 94 8 8 ALA HA H 3.623 0.020 1 95 8 8 ALA HB H 1.310 0.020 1 96 8 8 ALA C C 178.113 0.400 1 97 8 8 ALA CA C 53.833 0.400 1 98 8 8 ALA CB C 17.520 0.400 1 99 8 8 ALA N N 121.423 0.400 1 100 9 9 GLY H H 8.928 0.020 1 101 9 9 GLY HA2 H 4.469 0.020 2 102 9 9 GLY HA3 H 3.522 0.020 2 103 9 9 GLY C C 174.349 0.400 1 104 9 9 GLY CA C 44.750 0.400 1 105 9 9 GLY N N 112.833 0.400 1 106 10 10 ASP H H 8.113 0.020 1 107 10 10 ASP HA H 4.543 0.020 1 108 10 10 ASP HB2 H 2.925 0.020 1 109 10 10 ASP HB3 H 2.409 0.020 1 110 10 10 ASP C C 175.042 0.400 1 111 10 10 ASP CA C 55.588 0.400 1 112 10 10 ASP CB C 41.994 0.400 1 113 10 10 ASP N N 121.420 0.400 1 114 11 11 ARG H H 8.713 0.020 1 115 11 11 ARG HA H 5.295 0.020 1 116 11 11 ARG HB2 H 1.795 0.020 2 117 11 11 ARG HB3 H 1.795 0.020 2 118 11 11 ARG HD2 H 3.226 0.020 2 119 11 11 ARG HD3 H 3.226 0.020 2 120 11 11 ARG HG2 H 1.800 0.020 2 121 11 11 ARG HG3 H 1.516 0.020 2 122 11 11 ARG C C 175.536 0.400 1 123 11 11 ARG CA C 54.160 0.400 1 124 11 11 ARG CB C 32.837 0.400 1 125 11 11 ARG CD C 43.323 0.400 1 126 11 11 ARG CG C 28.116 0.400 1 127 11 11 ARG N N 119.533 0.400 1 128 12 12 ALA H H 8.924 0.020 1 129 12 12 ALA HA H 5.081 0.020 1 130 12 12 ALA HB H 1.083 0.020 1 131 12 12 ALA C C 174.056 0.400 1 132 12 12 ALA CA C 50.771 0.400 1 133 12 12 ALA CB C 24.104 0.400 1 134 12 12 ALA N N 121.883 0.400 1 135 13 13 GLU H H 8.768 0.020 1 136 13 13 GLU HA H 5.466 0.020 1 137 13 13 GLU HB2 H 1.890 0.020 2 138 13 13 GLU HB3 H 1.825 0.020 2 139 13 13 GLU HG2 H 2.096 0.020 2 140 13 13 GLU HG3 H 2.096 0.020 2 141 13 13 GLU C C 176.173 0.400 1 142 13 13 GLU CA C 52.951 0.400 1 143 13 13 GLU CB C 33.333 0.400 1 144 13 13 GLU CG C 36.236 0.400 1 145 13 13 GLU N N 118.842 0.400 1 146 14 14 VAL H H 8.864 0.020 1 147 14 14 VAL HA H 3.933 0.020 1 148 14 14 VAL HB H 2.293 0.020 1 149 14 14 VAL HG1 H 0.598 0.020 1 150 14 14 VAL HG2 H 0.810 0.020 1 151 14 14 VAL C C 176.948 0.400 1 152 14 14 VAL CA C 63.639 0.400 1 153 14 14 VAL CB C 31.922 0.400 1 154 14 14 VAL CG1 C 21.428 0.400 1 155 14 14 VAL CG2 C 22.491 0.400 1 156 14 14 VAL N N 124.706 0.400 1 157 15 15 THR H H 9.566 0.020 1 158 15 15 THR HA H 4.513 0.020 1 159 15 15 THR HB H 4.050 0.020 1 160 15 15 THR HG2 H 1.007 0.020 1 161 15 15 THR C C 174.495 0.400 1 162 15 15 THR CA C 62.622 0.400 1 163 15 15 THR CB C 68.718 0.400 1 164 15 15 THR CG2 C 22.111 0.400 1 165 15 15 THR N N 123.302 0.400 1 166 16 16 SER H H 7.555 0.020 1 167 16 16 SER HA H 4.536 0.020 1 168 16 16 SER HB2 H 3.823 0.020 2 169 16 16 SER HB3 H 3.823 0.020 2 170 16 16 SER C C 171.666 0.400 1 171 16 16 SER CA C 58.621 0.400 1 172 16 16 SER CB C 64.368 0.400 1 173 16 16 SER N N 114.325 0.400 1 174 17 17 VAL H H 8.580 0.020 1 175 17 17 VAL HA H 4.328 0.020 1 176 17 17 VAL HB H 1.949 0.020 1 177 17 17 VAL HG1 H 0.747 0.020 2 178 17 17 VAL HG2 H 0.747 0.020 2 179 17 17 VAL C C 174.002 0.400 1 180 17 17 VAL CA C 61.865 0.400 1 181 17 17 VAL CB C 34.020 0.400 1 182 17 17 VAL CG1 C 20.557 0.400 1 183 17 17 VAL CG2 C 20.557 0.400 1 184 17 17 VAL N N 122.830 0.400 1 185 18 18 ALA H H 8.643 0.020 1 186 18 18 ALA HA H 4.682 0.020 1 187 18 18 ALA HB H 1.349 0.020 1 188 18 18 ALA C C 175.191 0.400 1 189 18 18 ALA CA C 51.196 0.400 1 190 18 18 ALA CB C 19.265 0.400 1 191 18 18 ALA N N 131.826 0.400 1 192 19 19 ALA H H 7.682 0.020 1 193 19 19 ALA HA H 4.430 0.020 1 194 19 19 ALA HB H 1.263 0.020 1 195 19 19 ALA C C 175.636 0.400 1 196 19 19 ALA CA C 50.909 0.400 1 197 19 19 ALA CB C 21.024 0.400 1 198 19 19 ALA N N 122.356 0.400 1 199 20 20 GLU H H 8.698 0.020 1 200 20 20 GLU HA H 4.522 0.020 1 201 20 20 GLU HB2 H 2.014 0.020 1 202 20 20 GLU HB3 H 2.261 0.020 1 203 20 20 GLU HG2 H 2.387 0.020 2 204 20 20 GLU HG3 H 2.387 0.020 2 205 20 20 GLU C C 175.232 0.400 1 206 20 20 GLU CA C 55.168 0.400 1 207 20 20 GLU CB C 28.253 0.400 1 208 20 20 GLU CG C 36.323 0.400 1 209 20 20 GLU N N 120.758 0.400 1 210 21 21 PRO HA H 4.113 0.020 1 211 21 21 PRO HB2 H 2.008 0.020 1 212 21 21 PRO HB3 H 2.393 0.020 1 213 21 21 PRO HD2 H 3.853 0.020 1 214 21 21 PRO HD3 H 3.950 0.020 1 215 21 21 PRO HG2 H 2.251 0.020 2 216 21 21 PRO HG3 H 2.083 0.020 2 217 21 21 PRO C C 178.465 0.400 1 218 21 21 PRO CA C 67.032 0.400 1 219 21 21 PRO CB C 31.960 0.400 1 220 21 21 PRO CD C 50.049 0.400 1 221 21 21 PRO CG C 27.474 0.400 1 222 22 22 ALA H H 9.026 0.020 1 223 22 22 ALA HA H 4.125 0.020 1 224 22 22 ALA HB H 1.465 0.020 1 225 22 22 ALA C C 180.802 0.400 1 226 22 22 ALA CA C 55.184 0.400 1 227 22 22 ALA CB C 18.204 0.400 1 228 22 22 ALA N N 119.023 0.400 1 229 23 23 VAL H H 7.244 0.020 1 230 23 23 VAL HA H 3.682 0.020 1 231 23 23 VAL HB H 2.167 0.020 1 232 23 23 VAL HG1 H 0.912 0.020 1 233 23 23 VAL HG2 H 1.057 0.020 1 234 23 23 VAL C C 177.147 0.400 1 235 23 23 VAL CA C 65.189 0.400 1 236 23 23 VAL CB C 31.942 0.400 1 237 23 23 VAL CG1 C 20.797 0.400 1 238 23 23 VAL CG2 C 21.901 0.400 1 239 23 23 VAL N N 119.533 0.400 1 240 24 24 ARG H H 8.648 0.020 1 241 24 24 ARG HA H 3.553 0.020 1 242 24 24 ARG HB2 H 1.690 0.020 1 243 24 24 ARG HB3 H 1.816 0.020 1 244 24 24 ARG HD2 H 3.238 0.020 2 245 24 24 ARG HD3 H 3.238 0.020 2 246 24 24 ARG HE H 7.371 0.020 1 247 24 24 ARG HG2 H 1.501 0.020 2 248 24 24 ARG HG3 H 1.501 0.020 2 249 24 24 ARG C C 178.340 0.400 1 250 24 24 ARG CA C 60.135 0.400 1 251 24 24 ARG CB C 29.986 0.400 1 252 24 24 ARG CD C 42.908 0.400 1 253 24 24 ARG CG C 27.592 0.400 1 254 24 24 ARG N N 119.811 0.400 1 255 24 24 ARG NE N 84.332 0.400 1 256 25 25 ARG H H 8.040 0.020 1 257 25 25 ARG HA H 4.016 0.020 1 258 25 25 ARG HB2 H 1.888 0.020 2 259 25 25 ARG HB3 H 1.888 0.020 2 260 25 25 ARG HD2 H 3.216 0.020 2 261 25 25 ARG HD3 H 3.216 0.020 2 262 25 25 ARG HG2 H 1.674 0.020 2 263 25 25 ARG HG3 H 1.674 0.020 2 264 25 25 ARG C C 177.289 0.400 1 265 25 25 ARG CA C 58.775 0.400 1 266 25 25 ARG CB C 29.779 0.400 1 267 25 25 ARG CD C 42.902 0.400 1 268 25 25 ARG CG C 26.702 0.400 1 269 25 25 ARG N N 117.344 0.400 1 270 26 26 ARG H H 7.296 0.020 1 271 26 26 ARG HA H 4.116 0.020 1 272 26 26 ARG HB2 H 1.960 0.020 2 273 26 26 ARG HB3 H 1.960 0.020 2 274 26 26 ARG HD2 H 3.325 0.020 2 275 26 26 ARG HD3 H 3.174 0.020 2 276 26 26 ARG HE H 7.644 0.020 1 277 26 26 ARG HG2 H 1.529 0.020 2 278 26 26 ARG HG3 H 1.752 0.020 2 279 26 26 ARG C C 178.694 0.400 1 280 26 26 ARG CA C 59.081 0.400 1 281 26 26 ARG CB C 29.763 0.400 1 282 26 26 ARG CD C 43.121 0.400 1 283 26 26 ARG CG C 27.325 0.400 1 284 26 26 ARG N N 119.970 0.400 1 285 26 26 ARG NE N 83.992 0.400 1 286 27 27 LEU H H 8.311 0.020 1 287 27 27 LEU HA H 3.986 0.020 1 288 27 27 LEU HB2 H 1.843 0.020 1 289 27 27 LEU HB3 H 1.558 0.020 1 290 27 27 LEU HD1 H 0.698 0.020 1 291 27 27 LEU HD2 H 0.756 0.020 1 292 27 27 LEU HG H 1.925 0.020 1 293 27 27 LEU C C 179.103 0.400 1 294 27 27 LEU CA C 57.753 0.400 1 295 27 27 LEU CB C 40.283 0.400 1 296 27 27 LEU CD1 C 26.019 0.400 1 297 27 27 LEU CD2 C 21.903 0.400 1 298 27 27 LEU CG C 26.401 0.400 1 299 27 27 LEU N N 116.676 0.400 1 300 28 28 MET H H 8.423 0.020 1 301 28 28 MET HA H 3.840 0.020 1 302 28 28 MET HB2 H 2.133 0.020 2 303 28 28 MET HB3 H 2.133 0.020 2 304 28 28 MET HE H 2.086 0.020 1 305 28 28 MET HG2 H 2.617 0.020 2 306 28 28 MET HG3 H 2.520 0.020 2 307 28 28 MET C C 180.112 0.400 1 308 28 28 MET CA C 59.096 0.400 1 309 28 28 MET CB C 32.393 0.400 1 310 28 28 MET CE C 16.655 0.400 1 311 28 28 MET CG C 31.509 0.400 1 312 28 28 MET N N 119.972 0.400 1 313 29 29 ASP H H 8.203 0.020 1 314 29 29 ASP HA H 4.392 0.020 1 315 29 29 ASP HB2 H 2.888 0.020 1 316 29 29 ASP HB3 H 2.669 0.020 1 317 29 29 ASP C C 177.989 0.400 1 318 29 29 ASP CA C 56.886 0.400 1 319 29 29 ASP CB C 39.837 0.400 1 320 29 29 ASP N N 121.889 0.400 1 321 30 30 LEU H H 7.359 0.020 1 322 30 30 LEU HA H 4.309 0.020 1 323 30 30 LEU HB2 H 1.874 0.020 1 324 30 30 LEU HB3 H 1.738 0.020 1 325 30 30 LEU HD1 H 0.903 0.020 1 326 30 30 LEU HD2 H 0.904 0.020 1 327 30 30 LEU HG H 1.904 0.020 1 328 30 30 LEU C C 176.230 0.400 1 329 30 30 LEU CA C 55.125 0.400 1 330 30 30 LEU CB C 42.455 0.400 1 331 30 30 LEU CD1 C 25.734 0.400 1 332 30 30 LEU CD2 C 22.327 0.400 1 333 30 30 LEU CG C 26.254 0.400 1 334 30 30 LEU N N 118.568 0.400 1 335 31 31 GLY H H 7.674 0.020 1 336 31 31 GLY HA2 H 3.542 0.020 1 337 31 31 GLY HA3 H 4.293 0.020 1 338 31 31 GLY C C 173.423 0.400 1 339 31 31 GLY CA C 44.470 0.400 1 340 31 31 GLY N N 104.360 0.400 1 341 32 32 LEU H H 7.998 0.020 1 342 32 32 LEU HA H 4.066 0.020 1 343 32 32 LEU HB2 H 1.488 0.020 2 344 32 32 LEU HB3 H 1.402 0.020 2 345 32 32 LEU HD1 H 0.767 0.020 1 346 32 32 LEU HD2 H 0.695 0.020 1 347 32 32 LEU HG H 1.469 0.020 1 348 32 32 LEU C C 172.137 0.400 1 349 32 32 LEU CA C 54.944 0.400 1 350 32 32 LEU CB C 39.412 0.400 1 351 32 32 LEU CD1 C 26.469 0.400 1 352 32 32 LEU CD2 C 25.363 0.400 1 353 32 32 LEU CG C 28.055 0.400 1 354 32 32 LEU N N 124.253 0.400 1 355 33 33 VAL H H 6.623 0.020 1 356 33 33 VAL HA H 4.355 0.020 1 357 33 33 VAL HB H 2.183 0.020 1 358 33 33 VAL HG1 H 0.849 0.020 1 359 33 33 VAL HG2 H 0.675 0.020 1 360 33 33 VAL C C 174.752 0.400 1 361 33 33 VAL CA C 57.745 0.400 1 362 33 33 VAL CB C 35.957 0.400 1 363 33 33 VAL CG1 C 22.324 0.400 1 364 33 33 VAL CG2 C 17.242 0.400 1 365 33 33 VAL N N 113.850 0.400 1 366 34 34 ARG H H 8.581 0.020 1 367 34 34 ARG HA H 3.534 0.020 1 368 34 34 ARG HB2 H 1.683 0.020 2 369 34 34 ARG HB3 H 1.683 0.020 2 370 34 34 ARG HD2 H 3.271 0.020 2 371 34 34 ARG HD3 H 3.202 0.020 2 372 34 34 ARG HG2 H 1.650 0.020 2 373 34 34 ARG HG3 H 1.449 0.020 2 374 34 34 ARG C C 176.783 0.400 1 375 34 34 ARG CA C 58.644 0.400 1 376 34 34 ARG CB C 29.331 0.400 1 377 34 34 ARG CD C 43.371 0.400 1 378 34 34 ARG CG C 27.121 0.400 1 379 34 34 ARG N N 120.945 0.400 1 380 35 35 GLY H H 9.098 0.020 1 381 35 35 GLY HA2 H 3.740 0.020 1 382 35 35 GLY HA3 H 4.399 0.020 1 383 35 35 GLY C C 174.219 0.400 1 384 35 35 GLY CA C 44.623 0.400 1 385 35 35 GLY N N 115.255 0.400 1 386 36 36 ALA H H 8.328 0.020 1 387 36 36 ALA HA H 4.385 0.020 1 388 36 36 ALA HB H 1.539 0.020 1 389 36 36 ALA C C 176.245 0.400 1 390 36 36 ALA CA C 52.938 0.400 1 391 36 36 ALA CB C 19.710 0.400 1 392 36 36 ALA N N 123.595 0.400 1 393 37 37 LYS H H 8.231 0.020 1 394 37 37 LYS HA H 5.042 0.020 1 395 37 37 LYS HB2 H 1.880 0.020 2 396 37 37 LYS HB3 H 1.752 0.020 2 397 37 37 LYS HD2 H 1.615 0.020 2 398 37 37 LYS HD3 H 1.615 0.020 2 399 37 37 LYS HE2 H 2.995 0.020 2 400 37 37 LYS HE3 H 2.995 0.020 2 401 37 37 LYS HG2 H 1.614 0.020 2 402 37 37 LYS HG3 H 1.417 0.020 2 403 37 37 LYS C C 175.718 0.400 1 404 37 37 LYS CA C 54.728 0.400 1 405 37 37 LYS CB C 33.308 0.400 1 406 37 37 LYS CD C 28.897 0.400 1 407 37 37 LYS CE C 42.266 0.400 1 408 37 37 LYS CG C 25.633 0.400 1 409 37 37 LYS N N 119.533 0.400 1 410 38 38 LEU H H 9.372 0.020 1 411 38 38 LEU HA H 5.631 0.020 1 412 38 38 LEU HB2 H 1.456 0.020 1 413 38 38 LEU HB3 H 1.317 0.020 1 414 38 38 LEU HD1 H 0.613 0.020 2 415 38 38 LEU HD2 H 0.613 0.020 2 416 38 38 LEU HG H 1.611 0.020 1 417 38 38 LEU C C 175.923 0.400 1 418 38 38 LEU CA C 52.527 0.400 1 419 38 38 LEU CB C 45.960 0.400 1 420 38 38 LEU CD1 C 25.836 0.400 1 421 38 38 LEU CD2 C 25.836 0.400 1 422 38 38 LEU CG C 25.843 0.400 1 423 38 38 LEU N N 120.478 0.400 1 424 39 39 LYS H H 8.549 0.020 1 425 39 39 LYS HA H 5.193 0.020 1 426 39 39 LYS HB2 H 1.672 0.020 2 427 39 39 LYS HB3 H 1.672 0.020 2 428 39 39 LYS HD2 H 1.556 0.020 2 429 39 39 LYS HD3 H 1.556 0.020 2 430 39 39 LYS HE2 H 2.862 0.020 2 431 39 39 LYS HE3 H 2.862 0.020 2 432 39 39 LYS HG2 H 1.174 0.020 2 433 39 39 LYS HG3 H 1.063 0.020 2 434 39 39 LYS C C 175.907 0.400 1 435 39 39 LYS CA C 54.686 0.400 1 436 39 39 LYS CB C 36.504 0.400 1 437 39 39 LYS CD C 29.634 0.400 1 438 39 39 LYS CE C 42.005 0.400 1 439 39 39 LYS CG C 24.941 0.400 1 440 39 39 LYS N N 120.917 0.400 1 441 40 40 VAL H H 8.848 0.020 1 442 40 40 VAL HA H 3.791 0.020 1 443 40 40 VAL HB H 2.246 0.020 1 444 40 40 VAL HG1 H 0.566 0.020 1 445 40 40 VAL HG2 H 0.799 0.020 1 446 40 40 VAL C C 175.501 0.400 1 447 40 40 VAL CA C 63.696 0.400 1 448 40 40 VAL CB C 31.069 0.400 1 449 40 40 VAL CG1 C 21.403 0.400 1 450 40 40 VAL CG2 C 22.329 0.400 1 451 40 40 VAL N N 127.328 0.400 1 452 41 41 LEU H H 8.978 0.020 1 453 41 41 LEU HA H 4.441 0.020 1 454 41 41 LEU HB2 H 1.525 0.020 2 455 41 41 LEU HB3 H 1.435 0.020 2 456 41 41 LEU HD1 H 0.809 0.020 1 457 41 41 LEU HD2 H 0.755 0.020 1 458 41 41 LEU HG H 1.544 0.020 1 459 41 41 LEU C C 176.826 0.400 1 460 41 41 LEU CA C 55.997 0.400 1 461 41 41 LEU CB C 42.448 0.400 1 462 41 41 LEU CD1 C 25.818 0.400 1 463 41 41 LEU CD2 C 22.320 0.400 1 464 41 41 LEU CG C 26.741 0.400 1 465 41 41 LEU N N 129.919 0.400 1 466 42 42 ARG H H 7.506 0.020 1 467 42 42 ARG HA H 4.426 0.020 1 468 42 42 ARG HB2 H 1.946 0.020 2 469 42 42 ARG HB3 H 1.698 0.020 2 470 42 42 ARG HD2 H 3.140 0.020 2 471 42 42 ARG HD3 H 3.048 0.020 2 472 42 42 ARG HE H 7.403 0.020 1 473 42 42 ARG HG2 H 1.336 0.020 2 474 42 42 ARG HG3 H 1.336 0.020 2 475 42 42 ARG C C 172.739 0.400 1 476 42 42 ARG CA C 55.582 0.400 1 477 42 42 ARG CB C 32.799 0.400 1 478 42 42 ARG CD C 43.062 0.400 1 479 42 42 ARG CG C 26.264 0.400 1 480 42 42 ARG N N 112.886 0.400 1 481 42 42 ARG NE N 84.480 0.400 1 482 43 43 PHE H H 8.759 0.020 1 483 43 43 PHE HA H 4.756 0.020 1 484 43 43 PHE HB2 H 2.857 0.020 1 485 43 43 PHE HB3 H 3.011 0.020 1 486 43 43 PHE HD1 H 7.079 0.020 1 487 43 43 PHE HD2 H 7.079 0.020 1 488 43 43 PHE HE1 H 7.168 0.020 1 489 43 43 PHE HE2 H 7.168 0.020 1 490 43 43 PHE HZ H 7.301 0.020 1 491 43 43 PHE C C 175.289 0.400 1 492 43 43 PHE CA C 56.449 0.400 1 493 43 43 PHE CB C 41.541 0.400 1 494 43 43 PHE CD1 C 131.242 0.400 1 495 43 43 PHE CD2 C 131.242 0.400 1 496 43 43 PHE CE1 C 131.264 0.400 1 497 43 43 PHE CE2 C 131.264 0.400 1 498 43 43 PHE CZ C 130.343 0.400 1 499 43 43 PHE N N 121.417 0.400 1 500 44 44 ALA H H 7.942 0.020 1 501 44 44 ALA HA H 4.489 0.020 1 502 44 44 ALA HB H 1.391 0.020 1 503 44 44 ALA CA C 51.212 0.400 1 504 44 44 ALA CB C 17.061 0.400 1 505 44 44 ALA N N 125.670 0.400 1 506 45 45 PRO HA H 4.289 0.020 1 507 45 45 PRO HB2 H 1.878 0.020 1 508 45 45 PRO HB3 H 2.387 0.020 1 509 45 45 PRO HD2 H 3.841 0.020 2 510 45 45 PRO HD3 H 3.751 0.020 2 511 45 45 PRO HG2 H 2.174 0.020 2 512 45 45 PRO HG3 H 2.050 0.020 2 513 45 45 PRO C C 177.731 0.400 1 514 45 45 PRO CA C 65.636 0.400 1 515 45 45 PRO CB C 31.517 0.400 1 516 45 45 PRO CD C 50.022 0.400 1 517 45 45 PRO CG C 27.593 0.400 1 518 46 46 LEU H H 8.465 0.020 1 519 46 46 LEU HA H 4.280 0.020 1 520 46 46 LEU HB2 H 1.982 0.020 1 521 46 46 LEU HB3 H 1.752 0.020 1 522 46 46 LEU HD1 H 0.946 0.020 1 523 46 46 LEU HD2 H 0.889 0.020 1 524 46 46 LEU HG H 1.627 0.020 1 525 46 46 LEU C C 177.925 0.400 1 526 46 46 LEU CA C 55.561 0.400 1 527 46 46 LEU CB C 40.266 0.400 1 528 46 46 LEU CD1 C 24.960 0.400 1 529 46 46 LEU CD2 C 22.755 0.400 1 530 46 46 LEU CG C 27.138 0.400 1 531 46 46 LEU N N 115.257 0.400 1 532 47 47 GLY H H 8.609 0.020 1 533 47 47 GLY HA2 H 3.490 0.020 1 534 47 47 GLY HA3 H 4.141 0.020 1 535 47 47 GLY C C 172.011 0.400 1 536 47 47 GLY CA C 45.879 0.400 1 537 47 47 GLY N N 107.678 0.400 1 538 48 48 ASP H H 6.794 0.020 1 539 48 48 ASP HA H 4.901 0.020 1 540 48 48 ASP HB2 H 2.671 0.020 2 541 48 48 ASP HB3 H 2.527 0.020 2 542 48 48 ASP CA C 50.759 0.400 1 543 48 48 ASP CB C 44.669 0.400 1 544 48 48 ASP N N 117.029 0.400 1 545 49 49 PRO HA H 5.531 0.020 1 546 49 49 PRO HB2 H 2.033 0.020 2 547 49 49 PRO HB3 H 2.033 0.020 2 548 49 49 PRO HD2 H 3.398 0.020 2 549 49 49 PRO HD3 H 3.398 0.020 2 550 49 49 PRO HG2 H 1.818 0.020 2 551 49 49 PRO HG3 H 1.597 0.020 2 552 49 49 PRO C C 174.205 0.400 1 553 49 49 PRO CA C 63.501 0.400 1 554 49 49 PRO CB C 35.888 0.400 1 555 49 49 PRO CD C 50.314 0.400 1 556 49 49 PRO CG C 24.090 0.400 1 557 50 50 ILE H H 8.855 0.020 1 558 50 50 ILE HA H 4.246 0.020 1 559 50 50 ILE HB H 1.313 0.020 1 560 50 50 ILE HD1 H 0.523 0.020 1 561 50 50 ILE HG12 H 0.583 0.020 1 562 50 50 ILE HG13 H 1.284 0.020 1 563 50 50 ILE HG2 H 0.349 0.020 1 564 50 50 ILE C C 174.513 0.400 1 565 50 50 ILE CA C 60.441 0.400 1 566 50 50 ILE CB C 41.156 0.400 1 567 50 50 ILE CD1 C 14.870 0.400 1 568 50 50 ILE CG1 C 26.709 0.400 1 569 50 50 ILE CG2 C 16.635 0.400 1 570 50 50 ILE N N 116.672 0.400 1 571 51 51 GLU H H 8.697 0.020 1 572 51 51 GLU HA H 5.194 0.020 1 573 51 51 GLU HB2 H 1.834 0.020 1 574 51 51 GLU HB3 H 1.962 0.020 1 575 51 51 GLU HG2 H 2.097 0.020 2 576 51 51 GLU HG3 H 2.097 0.020 2 577 51 51 GLU C C 176.004 0.400 1 578 51 51 GLU CA C 54.885 0.400 1 579 51 51 GLU CB C 31.519 0.400 1 580 51 51 GLU CG C 36.316 0.400 1 581 51 51 GLU N N 125.574 0.400 1 582 52 52 VAL H H 9.068 0.020 1 583 52 52 VAL HA H 4.931 0.020 1 584 52 52 VAL HB H 1.913 0.020 1 585 52 52 VAL HG1 H 0.792 0.020 1 586 52 52 VAL HG2 H 0.757 0.020 1 587 52 52 VAL C C 172.833 0.400 1 588 52 52 VAL CA C 58.647 0.400 1 589 52 52 VAL CB C 35.747 0.400 1 590 52 52 VAL CG1 C 22.027 0.400 1 591 52 52 VAL CG2 C 20.587 0.400 1 592 52 52 VAL N N 119.533 0.400 1 593 53 53 ASN H H 9.017 0.020 1 594 53 53 ASN HA H 5.323 0.020 1 595 53 53 ASN HB2 H 2.443 0.020 1 596 53 53 ASN HB3 H 2.798 0.020 1 597 53 53 ASN HD21 H 7.247 0.020 1 598 53 53 ASN HD22 H 6.562 0.020 1 599 53 53 ASN C C 175.328 0.400 1 600 53 53 ASN CA C 51.625 0.400 1 601 53 53 ASN CB C 40.274 0.400 1 602 53 53 ASN N N 121.671 0.400 1 603 53 53 ASN ND2 N 110.027 0.400 1 604 54 54 CYS H H 9.442 0.020 1 605 54 54 CYS HA H 4.922 0.020 1 606 54 54 CYS HB2 H 2.167 0.020 1 607 54 54 CYS HB3 H 2.795 0.020 1 608 54 54 CYS HG H 1.813 0.020 1 609 54 54 CYS C C 174.715 0.400 1 610 54 54 CYS CA C 56.940 0.400 1 611 54 54 CYS CB C 27.988 0.400 1 612 54 54 CYS N N 127.090 0.400 1 613 55 55 ASN H H 9.432 0.020 1 614 55 55 ASN HA H 4.481 0.020 1 615 55 55 ASN HB2 H 2.911 0.020 1 616 55 55 ASN HB3 H 3.288 0.020 1 617 55 55 ASN HD21 H 7.708 0.020 1 618 55 55 ASN HD22 H 6.869 0.020 1 619 55 55 ASN C C 174.274 0.400 1 620 55 55 ASN CA C 54.255 0.400 1 621 55 55 ASN CB C 37.629 0.400 1 622 55 55 ASN N N 127.846 0.400 1 623 55 55 ASN ND2 N 112.828 0.400 1 624 56 56 GLY H H 8.027 0.020 1 625 56 56 GLY HA2 H 3.699 0.020 1 626 56 56 GLY HA3 H 4.275 0.020 1 627 56 56 GLY C C 173.779 0.400 1 628 56 56 GLY CA C 45.518 0.400 1 629 56 56 GLY N N 103.612 0.400 1 630 57 57 MET H H 7.739 0.020 1 631 57 57 MET HA H 4.669 0.020 1 632 57 57 MET HB2 H 2.074 0.020 2 633 57 57 MET HB3 H 2.074 0.020 2 634 57 57 MET HE H 2.138 0.020 1 635 57 57 MET HG2 H 2.558 0.020 2 636 57 57 MET HG3 H 2.558 0.020 2 637 57 57 MET C C 174.484 0.400 1 638 57 57 MET CA C 53.397 0.400 1 639 57 57 MET CB C 34.144 0.400 1 640 57 57 MET CE C 16.892 0.400 1 641 57 57 MET CG C 31.706 0.400 1 642 57 57 MET N N 120.424 0.400 1 643 58 58 LEU H H 8.413 0.020 1 644 58 58 LEU HA H 4.782 0.020 1 645 58 58 LEU HB2 H 1.570 0.020 2 646 58 58 LEU HB3 H 1.570 0.020 2 647 58 58 LEU HD1 H 0.806 0.020 1 648 58 58 LEU HD2 H 0.760 0.020 1 649 58 58 LEU HG H 1.497 0.020 1 650 58 58 LEU C C 176.045 0.400 1 651 58 58 LEU CA C 54.943 0.400 1 652 58 58 LEU CB C 41.506 0.400 1 653 58 58 LEU CD1 C 24.483 0.400 1 654 58 58 LEU CD2 C 24.121 0.400 1 655 58 58 LEU CG C 27.332 0.400 1 656 58 58 LEU N N 125.670 0.400 1 657 59 59 LEU H H 9.252 0.020 1 658 59 59 LEU HA H 4.736 0.020 1 659 59 59 LEU HB2 H 1.594 0.020 2 660 59 59 LEU HB3 H 1.466 0.020 2 661 59 59 LEU HD1 H 0.791 0.020 1 662 59 59 LEU HD2 H 0.857 0.020 1 663 59 59 LEU HG H 1.645 0.020 1 664 59 59 LEU C C 175.115 0.400 1 665 59 59 LEU CA C 53.998 0.400 1 666 59 59 LEU CB C 44.657 0.400 1 667 59 59 LEU CD1 C 26.175 0.400 1 668 59 59 LEU CD2 C 25.395 0.400 1 669 59 59 LEU CG C 27.118 0.400 1 670 59 59 LEU N N 126.617 0.400 1 671 60 60 THR H H 8.403 0.020 1 672 60 60 THR HA H 4.957 0.020 1 673 60 60 THR HB H 3.915 0.020 1 674 60 60 THR HG2 H 1.097 0.020 1 675 60 60 THR C C 174.012 0.400 1 676 60 60 THR CA C 61.267 0.400 1 677 60 60 THR CB C 69.462 0.400 1 678 60 60 THR CG2 C 21.886 0.400 1 679 60 60 THR N N 118.128 0.400 1 680 61 61 MET H H 9.246 0.020 1 681 61 61 MET HA H 4.739 0.020 1 682 61 61 MET HB2 H 1.912 0.020 2 683 61 61 MET HB3 H 1.912 0.020 2 684 61 61 MET HE H 1.699 0.020 1 685 61 61 MET HG2 H 2.255 0.020 2 686 61 61 MET HG3 H 2.255 0.020 2 687 61 61 MET C C 174.476 0.400 1 688 61 61 MET CA C 53.696 0.400 1 689 61 61 MET CB C 35.896 0.400 1 690 61 61 MET CE C 16.830 0.400 1 691 61 61 MET CG C 31.087 0.400 1 692 61 61 MET N N 124.262 0.400 1 693 62 62 ARG H H 8.878 0.020 1 694 62 62 ARG HA H 4.660 0.020 1 695 62 62 ARG HB2 H 1.643 0.020 1 696 62 62 ARG HB3 H 2.265 0.020 1 697 62 62 ARG HD2 H 3.293 0.020 2 698 62 62 ARG HD3 H 3.093 0.020 2 699 62 62 ARG HE H 7.686 0.020 1 700 62 62 ARG HG2 H 1.870 0.020 2 701 62 62 ARG HG3 H 1.679 0.020 2 702 62 62 ARG C C 178.755 0.400 1 703 62 62 ARG CA C 53.709 0.400 1 704 62 62 ARG CB C 29.886 0.400 1 705 62 62 ARG CD C 41.595 0.400 1 706 62 62 ARG CG C 26.621 0.400 1 707 62 62 ARG N N 120.225 0.400 1 708 62 62 ARG NE N 83.396 0.400 1 709 63 63 ARG H H 9.324 0.020 1 710 63 63 ARG HA H 3.794 0.020 1 711 63 63 ARG HB2 H 1.938 0.020 1 712 63 63 ARG HB3 H 1.802 0.020 1 713 63 63 ARG HD2 H 3.248 0.020 2 714 63 63 ARG HD3 H 3.248 0.020 2 715 63 63 ARG HG2 H 1.670 0.020 2 716 63 63 ARG HG3 H 1.612 0.020 2 717 63 63 ARG C C 177.519 0.400 1 718 63 63 ARG CA C 60.380 0.400 1 719 63 63 ARG CB C 29.325 0.400 1 720 63 63 ARG CD C 42.899 0.400 1 721 63 63 ARG CG C 27.586 0.400 1 722 63 63 ARG N N 125.747 0.400 1 723 64 64 ASN H H 8.819 0.020 1 724 64 64 ASN HA H 4.381 0.020 1 725 64 64 ASN HB2 H 2.817 0.020 2 726 64 64 ASN HB3 H 2.694 0.020 2 727 64 64 ASN HD21 H 7.620 0.020 2 728 64 64 ASN HD22 H 6.836 0.020 2 729 64 64 ASN C C 177.296 0.400 1 730 64 64 ASN CA C 55.991 0.400 1 731 64 64 ASN CB C 37.207 0.400 1 732 64 64 ASN N N 113.395 0.400 1 733 64 64 ASN ND2 N 112.410 0.400 1 734 65 65 GLU H H 7.048 0.020 1 735 65 65 GLU HA H 4.084 0.020 1 736 65 65 GLU HB2 H 2.463 0.020 1 737 65 65 GLU HB3 H 1.796 0.020 1 738 65 65 GLU HG2 H 2.299 0.020 2 739 65 65 GLU HG3 H 2.222 0.020 2 740 65 65 GLU C C 178.468 0.400 1 741 65 65 GLU CA C 57.977 0.400 1 742 65 65 GLU CB C 29.730 0.400 1 743 65 65 GLU CG C 36.768 0.400 1 744 65 65 GLU N N 118.745 0.400 1 745 66 66 ALA H H 7.934 0.020 1 746 66 66 ALA HA H 4.008 0.020 1 747 66 66 ALA HB H 1.332 0.020 1 748 66 66 ALA C C 178.730 0.400 1 749 66 66 ALA CA C 54.518 0.400 1 750 66 66 ALA CB C 18.763 0.400 1 751 66 66 ALA N N 121.232 0.400 1 752 67 67 GLU H H 7.982 0.020 1 753 67 67 GLU HA H 4.220 0.020 1 754 67 67 GLU HB2 H 2.062 0.020 2 755 67 67 GLU HB3 H 2.062 0.020 2 756 67 67 GLU HG2 H 2.475 0.020 2 757 67 67 GLU HG3 H 2.364 0.020 2 758 67 67 GLU C C 176.441 0.400 1 759 67 67 GLU CA C 57.960 0.400 1 760 67 67 GLU CB C 29.922 0.400 1 761 67 67 GLU CG C 36.318 0.400 1 762 67 67 GLU N N 117.090 0.400 1 763 68 68 GLY H H 7.458 0.020 1 764 68 68 GLY HA2 H 4.421 0.020 2 765 68 68 GLY HA3 H 3.902 0.020 2 766 68 68 GLY C C 173.846 0.400 1 767 68 68 GLY CA C 44.625 0.400 1 768 68 68 GLY N N 102.707 0.400 1 769 69 69 ILE H H 7.621 0.020 1 770 69 69 ILE HA H 4.683 0.020 1 771 69 69 ILE HB H 2.091 0.020 1 772 69 69 ILE HD1 H 0.735 0.020 1 773 69 69 ILE HG12 H 1.622 0.020 2 774 69 69 ILE HG13 H 1.208 0.020 2 775 69 69 ILE HG2 H 0.813 0.020 1 776 69 69 ILE C C 175.181 0.400 1 777 69 69 ILE CA C 59.678 0.400 1 778 69 69 ILE CB C 38.043 0.400 1 779 69 69 ILE CD1 C 14.000 0.400 1 780 69 69 ILE CG1 C 27.121 0.400 1 781 69 69 ILE CG2 C 18.339 0.400 1 782 69 69 ILE N N 123.794 0.400 1 783 70 70 THR H H 8.802 0.020 1 784 70 70 THR HA H 4.905 0.020 1 785 70 70 THR HB H 4.098 0.020 1 786 70 70 THR HG2 H 1.197 0.020 1 787 70 70 THR C C 174.855 0.400 1 788 70 70 THR CA C 62.549 0.400 1 789 70 70 THR CB C 68.762 0.400 1 790 70 70 THR CG2 C 21.218 0.400 1 791 70 70 THR N N 124.231 0.400 1 792 71 71 VAL H H 8.807 0.020 1 793 71 71 VAL HA H 5.477 0.020 1 794 71 71 VAL HB H 1.938 0.020 1 795 71 71 VAL HG1 H 0.680 0.020 1 796 71 71 VAL HG2 H 0.440 0.020 1 797 71 71 VAL C C 174.111 0.400 1 798 71 71 VAL CA C 57.779 0.400 1 799 71 71 VAL CB C 35.881 0.400 1 800 71 71 VAL CG1 C 22.137 0.400 1 801 71 71 VAL CG2 C 17.507 0.400 1 802 71 71 VAL N N 116.680 0.400 1 803 72 72 HIS H H 8.848 0.020 1 804 72 72 HIS HA H 5.085 0.020 1 805 72 72 HIS HB2 H 3.050 0.020 2 806 72 72 HIS HB3 H 3.050 0.020 2 807 72 72 HIS HD2 H 7.092 0.020 1 808 72 72 HIS HE1 H 8.195 0.020 1 809 72 72 HIS C C 174.602 0.400 1 810 72 72 HIS CA C 53.402 0.400 1 811 72 72 HIS CB C 31.707 0.400 1 812 72 72 HIS CD2 C 119.891 0.400 1 813 72 72 HIS CE1 C 136.930 0.400 1 814 72 72 HIS N N 118.784 0.400 1 815 72 72 HIS ND1 N 195.614 0.400 1 816 72 72 HIS NE2 N 178.180 0.400 1 817 73 73 ILE H H 8.606 0.020 1 818 73 73 ILE HA H 4.085 0.020 1 819 73 73 ILE HB H 1.705 0.020 1 820 73 73 ILE HD1 H 0.850 0.020 1 821 73 73 ILE HG12 H 1.601 0.020 2 822 73 73 ILE HG13 H 1.150 0.020 2 823 73 73 ILE HG2 H 0.901 0.020 1 824 73 73 ILE C C 174.837 0.400 1 825 73 73 ILE CA C 61.719 0.400 1 826 73 73 ILE CB C 38.478 0.400 1 827 73 73 ILE CD1 C 12.924 0.400 1 828 73 73 ILE CG1 C 28.918 0.400 1 829 73 73 ILE CG2 C 17.066 0.400 1 830 73 73 ILE N N 127.152 0.400 1 831 74 74 LEU H H 8.210 0.020 1 832 74 74 LEU HA H 4.476 0.020 1 833 74 74 LEU HB2 H 1.409 0.020 2 834 74 74 LEU HB3 H 1.409 0.020 2 835 74 74 LEU HD1 H 0.816 0.020 1 836 74 74 LEU HD2 H 0.835 0.020 1 837 74 74 LEU HG H 1.527 0.020 1 838 74 74 LEU C C 175.868 0.400 1 839 74 74 LEU CA C 53.380 0.400 1 840 74 74 LEU CB C 42.860 0.400 1 841 74 74 LEU CD1 C 25.809 0.400 1 842 74 74 LEU CD2 C 22.773 0.400 1 843 74 74 LEU CG C 26.696 0.400 1 844 74 74 LEU N N 127.563 0.400 1 845 75 75 ALA H H 8.352 0.020 1 846 75 75 ALA HA H 4.373 0.020 1 847 75 75 ALA HB H 1.377 0.020 1 848 75 75 ALA C C 177.876 0.400 1 849 75 75 ALA CA C 51.823 0.400 1 850 75 75 ALA CB C 19.704 0.400 1 851 75 75 ALA N N 125.186 0.400 1 852 76 76 GLY H H 8.430 0.020 1 853 76 76 GLY HA2 H 3.949 0.020 2 854 76 76 GLY HA3 H 3.949 0.020 2 855 76 76 GLY C C 173.784 0.400 1 856 76 76 GLY CA C 45.109 0.400 1 857 76 76 GLY N N 108.145 0.400 1 858 77 77 ASP H H 8.327 0.020 1 859 77 77 ASP HA H 4.585 0.020 1 860 77 77 ASP HB2 H 2.633 0.020 2 861 77 77 ASP HB3 H 2.633 0.020 2 862 77 77 ASP C C 176.358 0.400 1 863 77 77 ASP CA C 53.823 0.400 1 864 77 77 ASP CB C 41.163 0.400 1 865 77 77 ASP N N 120.248 0.400 1 866 78 78 GLU H H 8.516 0.020 1 867 78 78 GLU HA H 4.157 0.020 1 868 78 78 GLU HB2 H 2.016 0.020 2 869 78 78 GLU HB3 H 1.902 0.020 2 870 78 78 GLU HG2 H 2.221 0.020 2 871 78 78 GLU HG3 H 2.221 0.020 2 872 78 78 GLU C C 176.823 0.400 1 873 78 78 GLU CA C 56.900 0.400 1 874 78 78 GLU CB C 29.779 0.400 1 875 78 78 GLU CG C 36.103 0.400 1 876 78 78 GLU N N 120.952 0.400 1 877 79 79 GLY H H 8.378 0.020 1 878 79 79 GLY HA2 H 3.783 0.020 2 879 79 79 GLY HA3 H 3.783 0.020 2 880 79 79 GLY C C 173.428 0.400 1 881 79 79 GLY CA C 45.014 0.400 1 882 79 79 GLY N N 108.768 0.400 1 883 80 80 HIS H H 7.999 0.020 1 884 80 80 HIS HA H 4.739 0.020 1 885 80 80 HIS HB2 H 2.834 0.020 2 886 80 80 HIS HB3 H 2.834 0.020 2 887 80 80 HIS HD2 H 6.838 0.020 1 888 80 80 HIS HE1 H 7.926 0.020 1 889 80 80 HIS CA C 53.693 0.400 1 890 80 80 HIS CB C 29.355 0.400 1 891 80 80 HIS CD2 C 119.764 0.400 1 892 80 80 HIS CE1 C 137.455 0.400 1 893 80 80 HIS N N 119.160 0.400 1 894 80 80 HIS ND1 N 201.675 0.400 1 895 80 80 HIS NE2 N 177.574 0.400 1 896 81 81 PRO HA H 4.317 0.020 1 897 81 81 PRO HB2 H 2.157 0.020 2 898 81 81 PRO HB3 H 1.759 0.020 2 899 81 81 PRO HD2 H 3.597 0.020 2 900 81 81 PRO HD3 H 3.351 0.020 2 901 81 81 PRO HG2 H 1.891 0.020 2 902 81 81 PRO HG3 H 1.804 0.020 2 903 81 81 PRO C C 176.758 0.400 1 904 81 81 PRO CA C 63.167 0.400 1 905 81 81 PRO CB C 31.734 0.400 1 906 81 81 PRO CD C 50.333 0.400 1 907 81 81 PRO CG C 27.132 0.400 1 908 82 82 HIS H H 8.597 0.020 1 909 82 82 HIS HA H 4.514 0.020 1 910 82 82 HIS HB2 H 3.050 0.020 2 911 82 82 HIS HB3 H 3.050 0.020 2 912 82 82 HIS HD2 H 7.031 0.020 1 913 82 82 HIS C C 175.884 0.400 1 914 82 82 HIS CA C 56.381 0.400 1 915 82 82 HIS CB C 29.949 0.400 1 916 82 82 HIS CD2 C 119.822 0.400 1 917 82 82 HIS N N 119.278 0.400 1 918 82 82 HIS ND1 N 208.805 0.400 1 919 82 82 HIS NE2 N 178.549 0.400 1 920 83 83 GLY H H 8.263 0.020 1 921 83 83 GLY HA2 H 3.901 0.020 2 922 83 83 GLY HA3 H 3.756 0.020 2 923 83 83 GLY C C 173.541 0.400 1 924 83 83 GLY CA C 44.937 0.400 1 925 83 83 GLY N N 110.039 0.400 1 926 84 84 TRP H H 8.074 0.020 1 927 84 84 TRP HA H 4.885 0.020 1 928 84 84 TRP HB2 H 3.221 0.020 2 929 84 84 TRP HB3 H 3.160 0.020 2 930 84 84 TRP HD1 H 7.180 0.020 1 931 84 84 TRP HE1 H 10.091 0.020 1 932 84 84 TRP HE3 H 7.294 0.020 1 933 84 84 TRP HH2 H 7.060 0.020 1 934 84 84 TRP HZ2 H 7.277 0.020 1 935 84 84 TRP HZ3 H 6.938 0.020 1 936 84 84 TRP CA C 55.087 0.400 1 937 84 84 TRP CB C 28.893 0.400 1 938 84 84 TRP CD1 C 126.868 0.400 1 939 84 84 TRP CE3 C 120.331 0.400 1 940 84 84 TRP CH2 C 124.502 0.400 1 941 84 84 TRP CZ2 C 114.239 0.400 1 942 84 84 TRP CZ3 C 122.020 0.400 1 943 84 84 TRP N N 122.660 0.400 1 944 84 84 TRP NE1 N 129.915 0.400 1 945 85 85 PRO HA H 4.302 0.020 1 946 85 85 PRO HB2 H 2.152 0.020 2 947 85 85 PRO HB3 H 1.756 0.020 2 948 85 85 PRO HD2 H 3.793 0.020 2 949 85 85 PRO HD3 H 3.406 0.020 2 950 85 85 PRO HG2 H 1.845 0.020 2 951 85 85 PRO HG3 H 1.845 0.020 2 952 85 85 PRO C C 177.125 0.400 1 953 85 85 PRO CA C 63.474 0.400 1 954 85 85 PRO CB C 31.535 0.400 1 955 85 85 PRO CD C 50.758 0.400 1 956 85 85 PRO CG C 27.124 0.400 1 957 86 86 GLY H H 7.132 0.020 1 958 86 86 GLY HA2 H 3.451 0.020 2 959 86 86 GLY HA3 H 3.451 0.020 2 960 86 86 GLY C C 173.958 0.400 1 961 86 86 GLY CA C 45.049 0.400 1 962 86 86 GLY N N 106.987 0.400 1 963 87 87 PHE H H 7.787 0.020 1 964 87 87 PHE HA H 4.493 0.020 1 965 87 87 PHE HB2 H 3.085 0.020 2 966 87 87 PHE HB3 H 2.990 0.020 2 967 87 87 PHE HD1 H 7.215 0.020 1 968 87 87 PHE HD2 H 7.215 0.020 1 969 87 87 PHE HE1 H 7.242 0.020 1 970 87 87 PHE HE2 H 7.242 0.020 1 971 87 87 PHE C C 175.770 0.400 1 972 87 87 PHE CA C 57.787 0.400 1 973 87 87 PHE CB C 39.218 0.400 1 974 87 87 PHE CD1 C 131.674 0.400 1 975 87 87 PHE CD2 C 131.674 0.400 1 976 87 87 PHE CE1 C 129.605 0.400 1 977 87 87 PHE CE2 C 129.605 0.400 1 978 87 87 PHE N N 119.515 0.400 1 979 88 88 ARG H H 8.072 0.020 1 980 88 88 ARG HA H 4.198 0.020 1 981 88 88 ARG HB2 H 1.759 0.020 2 982 88 88 ARG HB3 H 1.632 0.020 2 983 88 88 ARG HD2 H 3.069 0.020 2 984 88 88 ARG HD3 H 3.069 0.020 2 985 88 88 ARG HG2 H 1.485 0.020 2 986 88 88 ARG HG3 H 1.485 0.020 2 987 88 88 ARG C C 175.808 0.400 1 988 88 88 ARG CA C 56.014 0.400 1 989 88 88 ARG CB C 30.566 0.400 1 990 88 88 ARG CD C 43.123 0.400 1 991 88 88 ARG CG C 26.894 0.400 1 992 88 88 ARG N N 121.911 0.400 1 993 89 89 ARG H H 8.110 0.020 1 994 89 89 ARG N N 121.671 0.400 1 995 92 92 ARG HA H 4.194 0.020 1 996 92 92 ARG HB2 H 1.588 0.020 2 997 92 92 ARG HB3 H 1.588 0.020 2 998 92 92 ARG C C 175.654 0.400 1 999 92 92 ARG CA C 56.072 0.400 1 1000 92 92 ARG CB C 30.627 0.400 1 1001 93 93 PHE H H 8.308 0.020 1 1002 93 93 PHE HA H 4.627 0.020 1 1003 93 93 PHE HB2 H 3.170 0.020 2 1004 93 93 PHE HB3 H 2.962 0.020 2 1005 93 93 PHE HD1 H 7.223 0.020 1 1006 93 93 PHE HD2 H 7.223 0.020 1 1007 93 93 PHE C C 176.108 0.400 1 1008 93 93 PHE CA C 57.349 0.400 1 1009 93 93 PHE CB C 39.392 0.400 1 1010 93 93 PHE CD1 C 131.675 0.400 1 1011 93 93 PHE CD2 C 131.675 0.400 1 1012 93 93 PHE N N 120.758 0.400 1 1013 94 94 GLY H H 8.302 0.020 1 1014 94 94 GLY HA2 H 3.919 0.020 2 1015 94 94 GLY HA3 H 3.919 0.020 2 1016 94 94 GLY C C 173.871 0.400 1 1017 94 94 GLY CA C 44.905 0.400 1 1018 94 94 GLY N N 110.066 0.400 1 1019 95 95 LYS H H 8.187 0.020 1 1020 95 95 LYS HA H 4.255 0.020 1 1021 95 95 LYS HB2 H 1.805 0.020 2 1022 95 95 LYS HB3 H 1.716 0.020 2 1023 95 95 LYS HD2 H 1.649 0.020 2 1024 95 95 LYS HD3 H 1.649 0.020 2 1025 95 95 LYS HE2 H 2.963 0.020 2 1026 95 95 LYS HE3 H 2.963 0.020 2 1027 95 95 LYS HG2 H 1.395 0.020 2 1028 95 95 LYS HG3 H 1.395 0.020 2 1029 95 95 LYS C C 176.703 0.400 1 1030 95 95 LYS CA C 56.232 0.400 1 1031 95 95 LYS CB C 32.843 0.400 1 1032 95 95 LYS CD C 28.875 0.400 1 1033 95 95 LYS CE C 42.008 0.400 1 1034 95 95 LYS CG C 24.523 0.400 1 1035 95 95 LYS N N 121.017 0.400 1 1036 96 96 ARG H H 8.335 0.020 1 1037 96 96 ARG HA H 4.256 0.020 1 1038 96 96 ARG HB2 H 1.810 0.020 2 1039 96 96 ARG HB3 H 1.716 0.020 2 1040 96 96 ARG HD2 H 3.133 0.020 2 1041 96 96 ARG HD3 H 3.133 0.020 2 1042 96 96 ARG HG2 H 1.584 0.020 2 1043 96 96 ARG HG3 H 1.584 0.020 2 1044 96 96 ARG C C 176.006 0.400 1 1045 96 96 ARG CA C 56.127 0.400 1 1046 96 96 ARG CB C 30.585 0.400 1 1047 96 96 ARG CD C 43.180 0.400 1 1048 96 96 ARG CG C 26.829 0.400 1 1049 96 96 ARG N N 121.918 0.400 1 1050 97 97 ALA H H 8.244 0.020 1 1051 97 97 ALA HA H 4.235 0.020 1 1052 97 97 ALA HB H 1.336 0.020 1 1053 97 97 ALA C C 177.517 0.400 1 1054 97 97 ALA CA C 52.498 0.400 1 1055 97 97 ALA CB C 18.864 0.400 1 1056 97 97 ALA N N 125.163 0.400 1 1057 98 98 LEU H H 8.116 0.020 1 1058 98 98 LEU HA H 4.233 0.020 1 1059 98 98 LEU HB2 H 1.563 0.020 2 1060 98 98 LEU HB3 H 1.482 0.020 2 1061 98 98 LEU HD1 H 0.864 0.020 1 1062 98 98 LEU HD2 H 0.803 0.020 1 1063 98 98 LEU HG H 1.561 0.020 1 1064 98 98 LEU C C 177.222 0.400 1 1065 98 98 LEU CA C 55.110 0.400 1 1066 98 98 LEU CB C 42.010 0.400 1 1067 98 98 LEU CD1 C 24.945 0.400 1 1068 98 98 LEU CD2 C 23.173 0.400 1 1069 98 98 LEU CG C 26.717 0.400 1 1070 98 98 LEU N N 120.936 0.400 1 1071 99 99 GLU H H 8.225 0.020 1 1072 99 99 GLU HA H 4.163 0.020 1 1073 99 99 GLU HB2 H 1.856 0.020 2 1074 99 99 GLU HB3 H 1.856 0.020 2 1075 99 99 GLU HG2 H 2.189 0.020 2 1076 99 99 GLU HG3 H 2.110 0.020 2 1077 99 99 GLU CA C 56.271 0.400 1 1078 99 99 GLU CB C 30.190 0.400 1 1079 99 99 GLU CG C 36.135 0.400 1 1080 99 99 GLU N N 121.172 0.400 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $CYANA stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name FeoA_protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 LYS H 2 LYS HA 7.10 . . 1.50 2 3JHNHA 3 LEU H 3 LEU HA 2.07 . . 1.50 3 3JHNHA 4 SER H 4 SER HA 4.63 . . 1.50 4 3JHNHA 5 GLU H 5 GLU HA 7.99 . . 1.50 5 3JHNHA 6 LEU H 6 LEU HA 5.74 . . 1.50 6 3JHNHA 9 GLY H 9 GLY HA 7.51 . . 1.50 7 3JHNHA 9 GLY H 9 GLY HA 3.98 . . 1.50 8 3JHNHA 11 ARG H 11 ARG HA 9.07 . . 1.50 9 3JHNHA 12 ALA H 12 ALA HA 6.89 . . 1.50 10 3JHNHA 13 GLU H 13 GLU HA 8.37 . . 1.50 11 3JHNHA 14 VAL H 14 VAL HA 5.09 . . 1.50 12 3JHNHA 15 THR H 15 THR HA 9.27 . . 1.50 13 3JHNHA 16 SER H 16 SER HA 5.35 . . 1.50 14 3JHNHA 17 VAL H 17 VAL HA 8.42 . . 1.50 15 3JHNHA 18 ALA H 18 ALA HA 7.10 . . 1.50 16 3JHNHA 19 ALA H 19 ALA HA 4.89 . . 1.50 17 3JHNHA 20 GLU H 20 GLU HA 3.89 . . 1.50 18 3JHNHA 22 ALA H 22 ALA HA 3.51 . . 1.50 19 3JHNHA 23 VAL H 23 VAL HA 6.81 . . 1.50 20 3JHNHA 24 ARG H 24 ARG HA 2.86 . . 1.50 21 3JHNHA 25 ARG H 25 ARG HA 3.66 . . 1.50 22 3JHNHA 26 ARG H 26 ARG HA 4.16 . . 1.50 23 3JHNHA 27 LEU H 27 LEU HA 4.15 . . 1.50 24 3JHNHA 28 MET H 28 MET HA 3.97 . . 1.50 25 3JHNHA 29 ASP H 29 ASP HA 3.71 . . 1.50 26 3JHNHA 30 LEU H 30 LEU HA 6.87 . . 1.50 27 3JHNHA 31 GLY H 31 GLY HA 7.10 . . 1.50 28 3JHNHA 31 GLY H 31 GLY HA 4.04 . . 1.50 29 3JHNHA 32 LEU H 32 LEU HA 7.08 . . 1.50 30 3JHNHA 33 VAL H 33 VAL HA 8.52 . . 1.50 31 3JHNHA 35 GLY H 35 GLY HA 7.39 . . 1.50 32 3JHNHA 35 GLY H 35 GLY HA 4.31 . . 1.50 33 3JHNHA 36 ALA H 36 ALA HA 4.08 . . 1.50 34 3JHNHA 37 LYS H 37 LYS HA 7.71 . . 1.50 35 3JHNHA 38 LEU H 38 LEU HA 8.24 . . 1.50 36 3JHNHA 40 VAL H 40 VAL HA 6.28 . . 1.50 37 3JHNHA 41 LEU H 41 LEU HA 7.52 . . 1.50 38 3JHNHA 42 ARG H 42 ARG HA 5.57 . . 1.50 39 3JHNHA 43 PHE H 43 PHE HA 8.09 . . 1.50 40 3JHNHA 44 ALA H 44 ALA HA 4.60 . . 1.50 41 3JHNHA 46 LEU H 46 LEU HA 6.66 . . 1.50 42 3JHNHA 47 GLY H 47 GLY HA 5.96 . . 1.50 43 3JHNHA 47 GLY H 47 GLY HA 4.62 . . 1.50 44 3JHNHA 48 ASP H 48 ASP HA 7.38 . . 1.50 45 3JHNHA 50 ILE H 50 ILE HA 8.18 . . 1.50 46 3JHNHA 51 GLU H 51 GLU HA 8.00 . . 1.50 47 3JHNHA 52 VAL H 52 VAL HA 8.47 . . 1.50 48 3JHNHA 53 ASN H 53 ASN HA 8.40 . . 1.50 49 3JHNHA 54 CYS H 54 CYS HA 7.83 . . 1.50 50 3JHNHA 56 GLY H 56 GLY HA 6.11 . . 1.50 51 3JHNHA 56 GLY H 56 GLY HA 4.39 . . 1.50 52 3JHNHA 57 MET H 57 MET HA 8.27 . . 1.50 53 3JHNHA 58 LEU H 58 LEU HA 5.92 . . 1.50 54 3JHNHA 59 LEU H 59 LEU HA 8.39 . . 1.50 55 3JHNHA 60 THR H 60 THR HA 8.22 . . 1.50 56 3JHNHA 62 ARG H 62 ARG HA 6.31 . . 1.50 57 3JHNHA 63 ARG H 63 ARG HA 2.14 . . 1.50 58 3JHNHA 64 ASN H 64 ASN HA 3.48 . . 1.50 59 3JHNHA 65 GLU H 65 GLU HA 6.56 . . 1.50 60 3JHNHA 66 ALA H 66 ALA HA 4.10 . . 1.50 61 3JHNHA 67 GLU H 67 GLU HA 3.10 . . 1.50 62 3JHNHA 68 GLY H 68 GLY HA 6.64 . . 1.50 63 3JHNHA 68 GLY H 68 GLY HA 2.49 . . 1.50 64 3JHNHA 69 ILE H 69 ILE HA 8.33 . . 1.50 65 3JHNHA 70 THR H 70 THR HA 7.99 . . 1.50 66 3JHNHA 72 HIS H 72 HIS HA 8.96 . . 1.50 67 3JHNHA 73 ILE H 73 ILE HA 4.92 . . 1.50 68 3JHNHA 74 LEU H 74 LEU HA 8.37 . . 1.50 stop_ save_