data_18992 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignment of [2Fe-2S]-ferredoxin in its reduced state ; _BMRB_accession_number 18992 _BMRB_flat_file_name bmr18992.str _Entry_type original _Submission_date 2013-01-30 _Accession_date 2013-01-30 _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 Kim 'Jin Hae' . . 2 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 79 "13C chemical shifts" 174 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18991 '[2Fe-2S]-ferredoxin, oxidized state' stop_ _Original_release_date 2014-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '[2Fe-2S]-Ferredoxin Binds Directly to Cysteine Desulfurase and Supplies an Electron for Iron-Sulfur Cluster Assembly but Is Displaced by the Scaffold Protein or Bacterial Frataxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23682711 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Frederick Ronnie O. . 3 Reinen Nichole M. . 4 Troupis Andrew T. . 5 Markley John L. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 135 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8117 _Page_last 8120 _Year 2013 _Details . loop_ _Keyword 'cysteine desulfurase' ferredoxin 'iron-sulfur cluster biogenesis' IscS stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name [2Fe-2S]Fdx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ferredoxin $ferredoxin '2Fe-2S cluster' $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ferredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ferredoxin _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MPKIVILPHQDLCPDGAVLE ANSGETILDAALRNGIEIEH ACEKSCACTTCHCIVREGFD SLPESSEQEDDMLDKAWGLE PESRLSCQARVTDEDLVVEI PRYTINHAREH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 LYS 4 ILE 5 VAL 6 ILE 7 LEU 8 PRO 9 HIS 10 GLN 11 ASP 12 LEU 13 CYS 14 PRO 15 ASP 16 GLY 17 ALA 18 VAL 19 LEU 20 GLU 21 ALA 22 ASN 23 SER 24 GLY 25 GLU 26 THR 27 ILE 28 LEU 29 ASP 30 ALA 31 ALA 32 LEU 33 ARG 34 ASN 35 GLY 36 ILE 37 GLU 38 ILE 39 GLU 40 HIS 41 ALA 42 CYS 43 GLU 44 LYS 45 SER 46 CYS 47 ALA 48 CYS 49 THR 50 THR 51 CYS 52 HIS 53 CYS 54 ILE 55 VAL 56 ARG 57 GLU 58 GLY 59 PHE 60 ASP 61 SER 62 LEU 63 PRO 64 GLU 65 SER 66 SER 67 GLU 68 GLN 69 GLU 70 ASP 71 ASP 72 MET 73 LEU 74 ASP 75 LYS 76 ALA 77 TRP 78 GLY 79 LEU 80 GLU 81 PRO 82 GLU 83 SER 84 ARG 85 LEU 86 SER 87 CYS 88 GLN 89 ALA 90 ARG 91 VAL 92 THR 93 ASP 94 GLU 95 ASP 96 LEU 97 VAL 98 VAL 99 GLU 100 ILE 101 PRO 102 ARG 103 TYR 104 THR 105 ILE 106 ASN 107 HIS 108 ALA 109 ARG 110 GLU 111 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 BMRB 18991 ferredoxin 100.00 111 100.00 100.00 3.97e-74 BMRB 19273 holo-Ferredoxin 99.10 115 100.00 100.00 1.90e-73 PDB 1I7H "Crystal Sturcuture Of Fdx" 100.00 111 100.00 100.00 3.97e-74 DBJ BAA16415 "[2Fe-2S] ferredoxin [Escherichia coli str. K12 substr. W3110]" 100.00 111 100.00 100.00 3.97e-74 DBJ BAB36814 "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" 100.00 111 100.00 100.00 3.97e-74 DBJ BAG78335 "ferredoxin [Escherichia coli SE11]" 100.00 111 100.00 100.00 3.97e-74 DBJ BAI26770 "[2Fe-2S] ferredoxin [Escherichia coli O26:H11 str. 11368]" 100.00 111 100.00 100.00 3.97e-74 DBJ BAI31799 "[2Fe-2S] ferredoxin [Escherichia coli O103:H2 str. 12009]" 100.00 111 100.00 100.00 3.97e-74 EMBL CAP76977 "2Fe-2S ferredoxin [Escherichia coli LF82]" 100.00 111 99.10 99.10 1.93e-73 EMBL CAQ32898 "reduced ferredoxin [Escherichia coli BL21(DE3)]" 100.00 111 100.00 100.00 3.97e-74 EMBL CAQ88191 "[2Fe-2S] ferredoxin [Escherichia fergusonii ATCC 35469]" 100.00 111 99.10 99.10 1.93e-73 EMBL CAQ99416 "[2Fe-2S] ferredoxin [Escherichia coli IAI1]" 100.00 111 100.00 100.00 3.97e-74 EMBL CAR03967 "[2Fe-2S] ferredoxin [Escherichia coli S88]" 100.00 111 99.10 99.10 1.93e-73 GB AAA23755 "ferredoxin [Escherichia coli]" 100.00 111 100.00 100.00 3.97e-74 GB AAC75578 "[2Fe-2S] ferredoxin [Escherichia coli str. K-12 substr. MG1655]" 100.00 111 100.00 100.00 3.97e-74 GB AAG57639 "[2FE-2S] ferredoxin, electron carrer protein [Escherichia coli O157:H7 str. EDL933]" 100.00 111 100.00 100.00 3.97e-74 GB AAN44071 "[2FE-2S] ferredoxin, electron carrer protein [Shigella flexneri 2a str. 301]" 100.00 111 100.00 100.00 3.97e-74 GB AAN81500 "Ferredoxin, 2Fe-2S [Escherichia coli CFT073]" 100.00 111 98.20 99.10 4.58e-73 REF NP_311418 "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" 100.00 111 100.00 100.00 3.97e-74 REF NP_417020 "[2Fe-2S] ferredoxin [Escherichia coli str. K-12 substr. MG1655]" 100.00 111 100.00 100.00 3.97e-74 REF NP_708364 "[2FE-2S] ferredoxin electron carrer protein [Shigella flexneri 2a str. 301]" 100.00 111 100.00 100.00 3.97e-74 REF WP_001124467 "MULTISPECIES: (2Fe-2S) ferredoxin [Escherichia]" 100.00 111 99.10 99.10 2.68e-73 REF WP_001124468 "(2Fe-2S) ferredoxin [Escherichia coli]" 100.00 111 98.20 99.10 5.82e-73 SP P0A9R4 "RecName: Full=2Fe-2S ferredoxin" 100.00 111 100.00 100.00 3.97e-74 SP P0A9R5 "RecName: Full=2Fe-2S ferredoxin" 100.00 111 100.00 100.00 3.97e-74 SP P0A9R6 "RecName: Full=2Fe-2S ferredoxin" 100.00 111 100.00 100.00 3.97e-74 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $ferredoxin 'E. coli' 562 Bacteria . Escherichia coli K12 fdx 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 $ferredoxin 'recombinant technology' . Escherichia coli Rosetta(DE3)pLysS pDEST42 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 $ferredoxin 1 mM '[U-13C; U-15N]' $entity_FES 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 0.7 mM 'natural abundance' 'sodium dithionite' 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.15 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ferredoxin _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 2 2 PRO CA C 62.66 0.017 1 2 2 2 PRO CB C 33.07 0.033 1 3 3 3 LYS H H 9.114 0.05 1 4 3 3 LYS CA C 55.633 0.008 1 5 3 3 LYS CB C 34.434 0.008 1 6 3 3 LYS N N 121.6 0.017 1 7 4 4 ILE H H 8.97 0.002 1 8 4 4 ILE CA C 60.812 0.031 1 9 4 4 ILE CB C 40.491 0.047 1 10 4 4 ILE N N 119.43 0.025 1 11 5 5 VAL H H 8.669 0.001 1 12 5 5 VAL CA C 61.792 0.019 1 13 5 5 VAL CB C 33.23 0.012 1 14 5 5 VAL N N 129.015 0.014 1 15 6 6 ILE H H 9.304 0.001 1 16 6 6 ILE CA C 58.72 0.007 1 17 6 6 ILE CB C 37.338 0.074 1 18 6 6 ILE N N 127.864 0.02 1 19 7 7 LEU H H 8.49 0.003 1 20 7 7 LEU CA C 54.226 0.05 1 21 7 7 LEU CB C 39.853 0.05 1 22 7 7 LEU N N 128.025 0.017 1 23 8 8 PRO CA C 64.562 0.011 1 24 8 8 PRO CB C 31.906 0.037 1 25 9 9 HIS H H 7.992 0.003 1 26 9 9 HIS CB C 34.128 0.05 1 27 9 9 HIS N N 125.867 0.092 1 28 10 10 GLN CA C 59.517 0.008 1 29 10 10 GLN CB C 29.044 0.015 1 30 11 11 ASP H H 8.327 0.004 1 31 11 11 ASP CA C 55.73 0.016 1 32 11 11 ASP CB C 43.412 0.005 1 33 11 11 ASP N N 115.317 0.021 1 34 12 12 LEU H H 9.331 0.004 1 35 12 12 LEU CA C 56.847 0.033 1 36 12 12 LEU CB C 44.13 0.094 1 37 12 12 LEU N N 119.871 0.013 1 38 13 13 CYS H H 8.304 0.002 1 39 13 13 CYS CA C 55.062 0.05 1 40 13 13 CYS CB C 25.627 0.05 1 41 13 13 CYS N N 108.83 0.03 1 42 14 14 PRO CA C 65.819 0.007 1 43 14 14 PRO CB C 32.187 0.032 1 44 15 15 ASP H H 8.692 0.001 1 45 15 15 ASP CA C 53.686 0.016 1 46 15 15 ASP CB C 42.109 0.012 1 47 15 15 ASP N N 114.917 0.022 1 48 16 16 GLY H H 8.039 0.002 1 49 16 16 GLY C C 172.846 0.05 1 50 16 16 GLY CA C 44.354 0.004 1 51 16 16 GLY N N 108.458 0.016 1 52 17 17 ALA H H 8.632 0.001 1 53 17 17 ALA CA C 52.261 0.013 1 54 17 17 ALA CB C 23.014 0.02 1 55 17 17 ALA N N 119.88 0.008 1 56 18 18 VAL H H 8.435 0.002 1 57 18 18 VAL CA C 62.064 0.019 1 58 18 18 VAL CB C 33.538 0.027 1 59 18 18 VAL N N 119.999 0.077 1 60 19 19 LEU H H 9.292 0.003 1 61 19 19 LEU CA C 52.903 0.018 1 62 19 19 LEU CB C 43.496 0.015 1 63 19 19 LEU N N 125.609 0.027 1 64 20 20 GLU H H 8.504 0.002 1 65 20 20 GLU CA C 55.636 0.01 1 66 20 20 GLU CB C 29.979 0.012 1 67 20 20 GLU N N 121.282 0.072 1 68 21 21 ALA H H 8.708 0.003 1 69 21 21 ALA CA C 49.805 0.034 1 70 21 21 ALA CB C 22.853 0.023 1 71 21 21 ALA N N 126.783 0.048 1 72 22 22 ASN H H 9.453 0.002 1 73 22 22 ASN CA C 51.729 0.002 1 74 22 22 ASN CB C 39.746 0.017 1 75 22 22 ASN N N 120.848 0.014 1 76 23 23 SER H H 8.799 0.001 1 77 23 23 SER CA C 60.699 0.012 1 78 23 23 SER CB C 62.781 0.005 1 79 23 23 SER N N 116.582 0.031 1 80 24 24 GLY H H 9.08 0.001 1 81 24 24 GLY CA C 45.27 0.004 1 82 24 24 GLY N N 115.831 0.021 1 83 25 25 GLU H H 7.863 0.05 1 84 25 25 GLU CA C 55.181 0.009 1 85 25 25 GLU CB C 31.945 0.06 1 86 25 25 GLU N N 122.623 0.057 1 87 26 26 THR H H 8.671 0.003 1 88 26 26 THR CA C 60.843 0.021 1 89 26 26 THR CB C 70.455 0.05 1 90 26 26 THR N N 111.863 0.134 1 91 27 27 ILE H H 8.23 0.003 1 92 27 27 ILE CA C 57.814 0.05 1 93 27 27 ILE CB C 39.325 0.05 1 94 27 27 ILE N N 119.281 0.051 1 95 29 29 ASP CA C 57.727 0.039 1 96 29 29 ASP CB C 39.49 0.05 1 97 30 30 ALA H H 8.052 0.002 1 98 30 30 ALA CA C 55.251 0.05 1 99 30 30 ALA CB C 18.275 0.035 1 100 30 30 ALA N N 122.234 0.016 1 101 31 31 ALA H H 8.27 0.002 1 102 31 31 ALA CA C 56.259 0.108 1 103 31 31 ALA CB C 17.669 0.063 1 104 31 31 ALA N N 122.223 0.023 1 105 32 32 LEU H H 9.158 0.004 1 106 32 32 LEU CA C 58.055 0.018 1 107 32 32 LEU CB C 41.006 0.092 1 108 32 32 LEU N N 118.15 0.03 1 109 33 33 ARG H H 7.989 0.001 1 110 33 33 ARG CA C 58.538 0.022 1 111 33 33 ARG CB C 29.505 0.006 1 112 33 33 ARG N N 118.305 0.009 1 113 34 34 ASN H H 7.409 0.002 1 114 34 34 ASN CA C 53.92 0.011 1 115 34 34 ASN CB C 41.642 0.024 1 116 34 34 ASN N N 116.492 0.033 1 117 35 35 GLY H H 7.712 0.002 1 118 35 35 GLY CA C 46.541 0.024 1 119 35 35 GLY N N 106.348 0.029 1 120 36 36 ILE H H 8.127 0.002 1 121 36 36 ILE CA C 59.118 0.061 1 122 36 36 ILE CB C 35.735 0.024 1 123 36 36 ILE N N 122.505 0.006 1 124 37 37 GLU H H 8.219 0.003 1 125 37 37 GLU CA C 55.503 0.085 1 126 37 37 GLU CB C 27.249 0.044 1 127 37 37 GLU N N 127.775 0.018 1 128 38 38 ILE H H 7.471 0.005 1 129 38 38 ILE CA C 63.141 0.046 1 130 38 38 ILE CB C 39.247 0.05 1 131 38 38 ILE N N 124.857 0.061 1 132 39 39 GLU H H 9.061 0.003 1 133 39 39 GLU N N 133.229 0.013 1 134 53 53 CYS CA C 55.849 0.02 1 135 53 53 CYS CB C 31.913 0.022 1 136 54 54 ILE H H 9.284 0.003 1 137 54 54 ILE CA C 61.291 0.022 1 138 54 54 ILE CB C 39.96 0.019 1 139 54 54 ILE N N 119.393 0.018 1 140 55 55 VAL H H 8.61 0.004 1 141 55 55 VAL CA C 62.426 0.016 1 142 55 55 VAL CB C 30.149 0.05 1 143 55 55 VAL N N 129.466 0.024 1 144 56 56 ARG H H 7.896 0.001 1 145 56 56 ARG CA C 57.608 0.019 1 146 56 56 ARG CB C 30.486 0.047 1 147 56 56 ARG N N 125.971 0.034 1 148 57 57 GLU H H 7.976 0.001 1 149 57 57 GLU CA C 57.393 0.021 1 150 57 57 GLU CB C 32.986 0.004 1 151 57 57 GLU N N 116.195 0.024 1 152 58 58 GLY H H 8.821 0.001 1 153 58 58 GLY CA C 45.024 0.009 1 154 58 58 GLY N N 109.465 0.01 1 155 59 59 PHE H H 9.166 0.002 1 156 59 59 PHE CA C 62.917 0.013 1 157 59 59 PHE CB C 39.819 0.005 1 158 59 59 PHE N N 125.753 0.008 1 159 60 60 ASP H H 8.922 0.001 1 160 60 60 ASP CA C 55.929 0.013 1 161 60 60 ASP CB C 40.027 0.01 1 162 60 60 ASP N N 115.573 0.015 1 163 61 61 SER H H 7.904 0.001 1 164 61 61 SER CA C 59.391 0.014 1 165 61 61 SER CB C 64.641 0.04 1 166 61 61 SER N N 114.905 0.011 1 167 62 62 LEU H H 7.181 0.002 1 168 62 62 LEU CA C 52.517 0.05 1 169 62 62 LEU CB C 40.36 0.05 1 170 62 62 LEU N N 124.932 0.047 1 171 63 63 PRO CA C 62.897 0.009 1 172 63 63 PRO CB C 31.504 0.05 1 173 64 64 GLU H H 8.671 0.001 1 174 64 64 GLU CA C 57.057 0.038 1 175 64 64 GLU CB C 30.233 0.057 1 176 64 64 GLU N N 123.893 0.011 1 177 65 65 SER H H 8.522 0.001 1 178 65 65 SER C C 176.001 0.05 1 179 65 65 SER CA C 58.616 0.034 1 180 65 65 SER CB C 63.275 0.042 1 181 65 65 SER N N 119.533 0.037 1 182 66 66 SER H H 8.718 0.003 1 183 66 66 SER CA C 56.915 0.004 1 184 66 66 SER CB C 65.785 0.047 1 185 66 66 SER N N 119.042 0.023 1 186 67 67 GLU H H 8.891 0.003 1 187 67 67 GLU CA C 59.794 0.001 1 188 67 67 GLU CB C 29.544 0.019 1 189 67 67 GLU N N 120.392 0.019 1 190 68 68 GLN H H 8.134 0.004 1 191 68 68 GLN CA C 59.176 0.078 1 192 68 68 GLN CB C 28.038 0.005 1 193 68 68 GLN N N 117.811 0.079 1 194 69 69 GLU H H 7.886 0.001 1 195 69 69 GLU CA C 59.794 0.066 1 196 69 69 GLU CB C 29.265 0.05 1 197 69 69 GLU N N 121.697 0.012 1 198 70 70 ASP H H 8.58 0.002 1 199 70 70 ASP CA C 58.033 0.002 1 200 70 70 ASP CB C 39.899 0.026 1 201 70 70 ASP N N 120.493 0.053 1 202 71 71 ASP H H 8.093 0.002 1 203 71 71 ASP CA C 56.979 0.022 1 204 71 71 ASP CB C 40.995 0.002 1 205 71 71 ASP N N 118.628 0.094 1 206 72 72 MET H H 7.421 0.05 1 207 72 72 MET N N 117.041 0.011 1 208 73 73 LEU CA C 57.882 0.05 1 209 73 73 LEU CB C 41.159 0.003 1 210 74 74 ASP H H 7.121 0.001 1 211 74 74 ASP CA C 56.894 0.018 1 212 74 74 ASP CB C 41.74 0.008 1 213 74 74 ASP N N 113.294 0.007 1 214 75 75 LYS H H 7.591 0.004 1 215 75 75 LYS CA C 55.122 0.011 1 216 75 75 LYS CB C 32.333 0.033 1 217 75 75 LYS N N 115.33 0.008 1 218 76 76 ALA H H 7.997 0.003 1 219 76 76 ALA CA C 52.331 0.012 1 220 76 76 ALA CB C 18.34 0.029 1 221 76 76 ALA N N 125.217 0.061 1 222 77 77 TRP H H 8.522 0.004 1 223 77 77 TRP HE1 H 10.153 0.05 1 224 77 77 TRP CA C 59.62 0.004 1 225 77 77 TRP CB C 29.525 0.002 1 226 77 77 TRP N N 123.257 0.036 1 227 77 77 TRP NE1 N 129.484 0.05 1 228 78 78 GLY H H 8.097 0.002 1 229 78 78 GLY C C 175.046 0.05 1 230 78 78 GLY CA C 47.054 0.024 1 231 78 78 GLY N N 115.476 0.029 1 232 79 79 LEU H H 6.653 0.004 1 233 79 79 LEU C C 177.237 0.05 1 234 79 79 LEU CA C 56.232 0.008 1 235 79 79 LEU CB C 43.065 0.025 1 236 79 79 LEU N N 118.337 0.03 1 237 80 80 GLU H H 9.968 0.005 1 238 80 80 GLU CA C 54.731 0.05 1 239 80 80 GLU CB C 32.279 0.05 1 240 80 80 GLU N N 128.786 0.044 1 241 81 81 PRO CA C 65.665 0.015 1 242 81 81 PRO CB C 31.343 0.038 1 243 82 82 GLU H H 7.399 0.002 1 244 82 82 GLU CA C 56.407 0.007 1 245 82 82 GLU CB C 27.432 0.022 1 246 82 82 GLU N N 113.038 0.034 1 247 83 83 SER H H 7.896 0.003 1 248 83 83 SER CA C 62.469 0.062 1 249 83 83 SER CB C 64.399 0.047 1 250 83 83 SER N N 120.088 0.028 1 251 84 84 ARG H H 9.574 0.004 1 252 84 84 ARG CA C 52.462 0.05 1 253 84 84 ARG CB C 34.52 0.05 1 254 84 84 ARG N N 117.459 0.043 1 255 89 89 ALA C C 175.467 0.05 1 256 89 89 ALA CA C 52.337 0.013 1 257 89 89 ALA CB C 19.651 0.038 1 258 90 90 ARG H H 7.701 0.003 1 259 90 90 ARG CA C 55.346 0.014 1 260 90 90 ARG CB C 31.956 0.03 1 261 90 90 ARG N N 123.955 0.027 1 262 91 91 VAL H H 8.157 0.001 1 263 91 91 VAL CA C 62.674 0.041 1 264 91 91 VAL CB C 32.805 0.036 1 265 91 91 VAL N N 118.051 0.086 1 266 92 92 THR H H 9.024 0.004 1 267 92 92 THR CA C 60.13 0.005 1 268 92 92 THR CB C 68.37 0.018 1 269 92 92 THR N N 119.597 0.018 1 270 93 93 ASP H H 8.784 0.005 1 271 93 93 ASP CA C 53.156 0.035 1 272 93 93 ASP CB C 41.857 0.014 1 273 93 93 ASP N N 120.612 0.019 1 274 94 94 GLU H H 7.67 0.003 1 275 94 94 GLU CA C 55.02 0.013 1 276 94 94 GLU CB C 32.523 0.008 1 277 94 94 GLU N N 120.236 0.055 1 278 95 95 ASP H H 8.404 0.002 1 279 95 95 ASP CA C 54.645 0.005 1 280 95 95 ASP CB C 41.13 0.008 1 281 95 95 ASP N N 122.672 0.012 1 282 96 96 LEU H H 8.58 0.002 1 283 96 96 LEU CA C 52.804 0.02 1 284 96 96 LEU CB C 48 0.048 1 285 96 96 LEU N N 116.657 0.011 1 286 97 97 VAL H H 8.217 0.003 1 287 97 97 VAL CA C 62.591 0.035 1 288 97 97 VAL CB C 33.719 0.055 1 289 97 97 VAL N N 122.2 0.024 1 290 98 98 VAL H H 9.674 0.002 1 291 98 98 VAL C C 173.452 0.05 1 292 98 98 VAL CA C 60.31 0.021 1 293 98 98 VAL CB C 36.077 0.028 1 294 98 98 VAL N N 125.896 0.11 1 295 99 99 GLU H H 9.57 0.003 1 296 99 99 GLU C C 175.908 0.05 1 297 99 99 GLU CA C 53.649 0.012 1 298 99 99 GLU CB C 34.137 0.01 1 299 99 99 GLU N N 126.667 0.032 1 300 100 100 ILE H H 9.767 0.002 1 301 100 100 ILE CA C 57.145 0.05 1 302 100 100 ILE CB C 37.473 0.05 1 303 100 100 ILE N N 130.395 0.048 1 304 102 102 ARG CA C 58.214 0.05 1 305 102 102 ARG CB C 30.739 0.05 1 306 103 103 TYR H H 6.661 0.006 1 307 103 103 TYR C C 174.513 0.05 1 308 103 103 TYR CA C 55.769 0.028 1 309 103 103 TYR CB C 40.488 0.047 1 310 103 103 TYR N N 114.499 0.063 1 311 104 104 THR H H 7.581 0.002 1 312 104 104 THR CA C 59.521 0.059 1 313 104 104 THR CB C 72.66 0.051 1 314 104 104 THR N N 110.144 0.045 1 315 105 105 ILE H H 8.468 0.007 1 316 105 105 ILE N N 121.161 0.061 1 317 107 107 HIS CA C 58.633 0.071 1 318 107 107 HIS CB C 31.022 0.05 1 319 108 108 ALA H H 8.874 0.001 1 320 108 108 ALA CA C 52.649 0.041 1 321 108 108 ALA CB C 20.379 0.064 1 322 108 108 ALA N N 122.832 0.03 1 323 109 109 ARG H H 7.66 0.009 1 324 109 109 ARG CA C 56.111 0.033 1 325 109 109 ARG CB C 31.199 0.038 1 326 109 109 ARG N N 119.451 0.135 1 327 110 110 GLU H H 8.478 0.001 1 328 110 110 GLU CA C 56.683 0.05 1 329 110 110 GLU CB C 30.415 0.05 1 330 110 110 GLU N N 122.456 0.016 1 331 111 111 HIS H H 7.919 0.001 1 332 111 111 HIS N N 125.43 0.024 1 stop_ save_