data_19218 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of yeast dithiol glutaredoxin Grx8 ; _BMRB_accession_number 19218 _BMRB_flat_file_name bmr19218.str _Entry_type original _Submission_date 2013-05-02 _Accession_date 2013-05-02 _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 Tang Yajun . . 2 Zhang Jiahai . . 3 Zhou Congzhao . . 4 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "13C chemical shifts" 89 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-01 update BMRB 'update ambiguity codes' 2013-05-28 original author 'original release' stop_ _Original_release_date 2015-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-guided activity enhancement and catalytic mechanism of yeast grx8. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24611845 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang Yajun . . 2 Zhang Jiahai . . 3 Yu Jiang . . 4 Xu Ling . . 5 Wu Jihui . . 6 Zhou Cong-Zhao . . 7 Shi Yunyu . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2185 _Page_last 2196 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Grx8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Grx8 $Grx8 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_Grx8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Grx8 _Molecular_mass 12534.485 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MSAFVTKAEEMIKSHPYFQL SASWCPDCVYANSIWNKLNV QDKVFVFDIGSLPRNEQEKW RIAFQKVVGSRNLPTIVVNG KFWGTESQLHRFEAKGTLEE ELTKIGLLP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 MET 2 10 SER 3 11 ALA 4 12 PHE 5 13 VAL 6 14 THR 7 15 LYS 8 16 ALA 9 17 GLU 10 18 GLU 11 19 MET 12 20 ILE 13 21 LYS 14 22 SER 15 23 HIS 16 24 PRO 17 25 TYR 18 26 PHE 19 27 GLN 20 28 LEU 21 29 SER 22 30 ALA 23 31 SER 24 32 TRP 25 33 CYS 26 34 PRO 27 35 ASP 28 36 CYS 29 37 VAL 30 38 TYR 31 39 ALA 32 40 ASN 33 41 SER 34 42 ILE 35 43 TRP 36 44 ASN 37 45 LYS 38 46 LEU 39 47 ASN 40 48 VAL 41 49 GLN 42 50 ASP 43 51 LYS 44 52 VAL 45 53 PHE 46 54 VAL 47 55 PHE 48 56 ASP 49 57 ILE 50 58 GLY 51 59 SER 52 60 LEU 53 61 PRO 54 62 ARG 55 63 ASN 56 64 GLU 57 65 GLN 58 66 GLU 59 67 LYS 60 68 TRP 61 69 ARG 62 70 ILE 63 71 ALA 64 72 PHE 65 73 GLN 66 74 LYS 67 75 VAL 68 76 VAL 69 77 GLY 70 78 SER 71 79 ARG 72 80 ASN 73 81 LEU 74 82 PRO 75 83 THR 76 84 ILE 77 85 VAL 78 86 VAL 79 87 ASN 80 88 GLY 81 89 LYS 82 90 PHE 83 91 TRP 84 92 GLY 85 93 THR 86 94 GLU 87 95 SER 88 96 GLN 89 97 LEU 90 98 HIS 91 99 ARG 92 100 PHE 93 101 GLU 94 102 ALA 95 103 LYS 96 104 GLY 97 105 THR 98 106 LEU 99 107 GLU 100 108 GLU 101 109 GLU 102 110 LEU 103 111 THR 104 112 LYS 105 113 ILE 106 114 GLY 107 115 LEU 108 116 LEU 109 117 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M80 "Solution Structure Of Yeast Dithiol Glutaredoxin Grx8" 100.00 117 100.00 100.00 1.77e-74 DBJ GAA25226 "K7_Ylr364wp [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 109 100.00 100.00 1.79e-74 EMBL CAY81589 "Grx8p [Saccharomyces cerevisiae EC1118]" 100.00 109 100.00 100.00 1.79e-74 GB AAB67570 "Ylr364wp [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 1.79e-74 GB AAS56547 "YLR364W [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 1.79e-74 GB AHY78720 "Grx8p [Saccharomyces cerevisiae YJM993]" 100.00 109 100.00 100.00 1.79e-74 GB AJP40497 "Grx8p [Saccharomyces cerevisiae YJM1078]" 100.00 109 100.00 100.00 1.79e-74 GB AJV46402 "Grx8p [Saccharomyces cerevisiae YJM1083]" 100.00 109 98.17 98.17 8.71e-73 REF NP_013468 "glutathione-disulfide reductase GRX8 [Saccharomyces cerevisiae S288c]" 100.00 109 100.00 100.00 1.79e-74 SP Q05926 "RecName: Full=Glutaredoxin-8; AltName: Full=Glutathione-dependent oxidoreductase 8" 100.00 109 100.00 100.00 1.79e-74 TPG DAA09669 "TPA: glutathione-disulfide reductase GRX8 [Saccharomyces cerevisiae S288c]" 100.00 109 100.00 100.00 1.79e-74 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 $Grx8 "Baker's Yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae Grx8 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 $Grx8 'recombinant technology' . Escherichia coli . p28 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 $Grx8 . mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Grx8 . mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_HCCH-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 pH 5.5 . pH pressure 1 . Pa temperature 303 . 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 H 1 'methyl protons' ppm 0 external direct . . . 1.0 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 HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D H(CCO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Grx8 _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 9 1 MET H H 8.657 0.025 . 2 9 1 MET HA H 4.563 0.021 . 3 9 1 MET HB2 H 2.010 0.011 . 4 9 1 MET HB3 H 2.504 0.012 . 5 9 1 MET HG2 H 2.024 0.005 . 6 9 1 MET HG3 H 2.024 0.005 . 7 9 1 MET CA C 55.626 0.098 . 8 9 1 MET CB C 31.436 0.069 . 9 9 1 MET N N 122.073 0.000 . 10 10 2 SER H H 8.600 0.013 . 11 10 2 SER HA H 4.238 0.005 . 12 10 2 SER HB2 H 3.890 0.005 . 13 10 2 SER HB3 H 3.952 0.019 . 14 10 2 SER CA C 59.536 0.016 . 15 10 2 SER CB C 62.858 0.044 . 16 10 2 SER N N 116.136 0.101 . 17 11 3 ALA H H 8.301 0.011 . 18 11 3 ALA HA H 4.124 0.011 . 19 11 3 ALA HB H 1.267 0.010 . 20 11 3 ALA CA C 54.294 0.029 . 21 11 3 ALA CB C 18.453 0.142 . 22 11 3 ALA N N 125.978 0.070 . 23 12 4 PHE H H 7.521 0.011 . 24 12 4 PHE HA H 3.643 0.010 . 25 12 4 PHE HB2 H 2.244 0.010 . 26 12 4 PHE HB3 H 2.829 0.019 . 27 12 4 PHE HD1 H 5.985 0.010 . 28 12 4 PHE HD2 H 5.985 0.010 . 29 12 4 PHE HE1 H 6.831 0.008 . 30 12 4 PHE HE2 H 6.831 0.008 . 31 12 4 PHE HZ H 7.137 0.002 . 32 12 4 PHE CA C 60.691 0.155 . 33 12 4 PHE CB C 38.510 0.020 . 34 12 4 PHE N N 116.204 0.051 . 35 13 5 VAL H H 7.693 0.010 . 36 13 5 VAL HA H 3.361 0.017 . 37 13 5 VAL HB H 2.077 0.011 . 38 13 5 VAL HG1 H 1.005 0.014 . 39 13 5 VAL HG2 H 0.805 0.010 . 40 13 5 VAL CA C 67.107 0.014 . 41 13 5 VAL CB C 31.468 0.207 . 42 13 5 VAL CG1 C 23.293 0.000 . 43 13 5 VAL CG2 C 20.947 0.000 . 44 13 5 VAL N N 119.293 0.062 . 45 14 6 THR H H 7.902 0.011 . 46 14 6 THR HA H 3.949 0.007 . 47 14 6 THR HB H 4.087 0.011 . 48 14 6 THR HG2 H 1.200 0.008 . 49 14 6 THR CA C 66.076 0.028 . 50 14 6 THR CB C 68.449 0.033 . 51 14 6 THR CG2 C 21.966 0.000 . 52 14 6 THR N N 114.423 0.083 . 53 15 7 LYS H H 7.738 0.011 . 54 15 7 LYS HA H 4.166 0.017 . 55 15 7 LYS HB2 H 2.088 0.009 . 56 15 7 LYS HB3 H 2.088 0.009 . 57 15 7 LYS HG2 H 1.638 0.011 . 58 15 7 LYS HG3 H 1.638 0.011 . 59 15 7 LYS HE2 H 2.901 0.009 . 60 15 7 LYS HE3 H 2.901 0.009 . 61 15 7 LYS CA C 58.584 0.020 . 62 15 7 LYS CB C 32.325 0.106 . 63 15 7 LYS CG C 25.503 0.000 . 64 15 7 LYS N N 120.738 0.075 . 65 16 8 ALA H H 8.597 0.011 . 66 16 8 ALA HA H 3.867 0.012 . 67 16 8 ALA HB H 0.828 0.011 . 68 16 8 ALA CA C 55.804 0.085 . 69 16 8 ALA CB C 17.349 0.091 . 70 16 8 ALA N N 123.499 0.065 . 71 17 9 GLU H H 8.033 0.011 . 72 17 9 GLU HA H 3.656 0.011 . 73 17 9 GLU HB2 H 1.889 0.011 . 74 17 9 GLU HB3 H 2.229 0.008 . 75 17 9 GLU HG2 H 2.140 0.008 . 76 17 9 GLU HG3 H 2.470 0.009 . 77 17 9 GLU CA C 59.350 0.019 . 78 17 9 GLU CB C 29.212 0.055 . 79 17 9 GLU CG C 36.393 0.000 . 80 17 9 GLU N N 115.381 0.051 . 81 18 10 GLU H H 7.884 0.011 . 82 18 10 GLU HA H 3.857 0.013 . 83 18 10 GLU HB2 H 2.106 0.012 . 84 18 10 GLU HB3 H 2.106 0.012 . 85 18 10 GLU HG2 H 2.111 0.008 . 86 18 10 GLU HG3 H 2.362 0.009 . 87 18 10 GLU CA C 59.105 0.000 . 88 18 10 GLU CB C 29.236 0.083 . 89 18 10 GLU CG C 35.787 0.000 . 90 18 10 GLU N N 118.231 0.093 . 91 19 11 MET H H 8.384 0.011 . 92 19 11 MET HA H 3.893 0.016 . 93 19 11 MET HB2 H 2.467 0.008 . 94 19 11 MET HB3 H 2.467 0.008 . 95 19 11 MET HG2 H 2.729 0.009 . 96 19 11 MET HG3 H 2.729 0.009 . 97 19 11 MET HE H 1.226 0.008 . 98 19 11 MET CA C 60.090 0.038 . 99 19 11 MET CB C 33.764 0.038 . 100 19 11 MET CG C 33.021 0.000 . 101 19 11 MET N N 119.064 0.096 . 102 20 12 ILE H H 7.472 0.011 . 103 20 12 ILE HA H 3.822 0.010 . 104 20 12 ILE HB H 1.860 0.014 . 105 20 12 ILE HG12 H 1.223 0.012 . 106 20 12 ILE HG13 H 1.444 0.016 . 107 20 12 ILE HG2 H 0.523 0.011 . 108 20 12 ILE HD1 H 0.656 0.013 . 109 20 12 ILE CA C 63.650 0.070 . 110 20 12 ILE CB C 36.558 0.085 . 111 20 12 ILE CG1 C 25.703 0.064 . 112 20 12 ILE CG2 C 17.784 0.000 . 113 20 12 ILE CD1 C 14.181 0.000 . 114 20 12 ILE N N 111.356 0.062 . 115 21 13 LYS H H 7.356 0.011 . 116 21 13 LYS HA H 4.051 0.008 . 117 21 13 LYS HB2 H 1.753 0.009 . 118 21 13 LYS HB3 H 1.753 0.009 . 119 21 13 LYS HG2 H 1.335 0.006 . 120 21 13 LYS HG3 H 1.335 0.006 . 121 21 13 LYS HD2 H 1.552 0.016 . 122 21 13 LYS HD3 H 1.552 0.016 . 123 21 13 LYS HE2 H 2.852 0.007 . 124 21 13 LYS HE3 H 2.852 0.007 . 125 21 13 LYS CA C 57.686 0.042 . 126 21 13 LYS CB C 32.295 0.078 . 127 21 13 LYS CG C 25.073 0.000 . 128 21 13 LYS CD C 28.808 0.000 . 129 21 13 LYS CE C 41.730 0.000 . 130 21 13 LYS N N 119.838 0.082 . 131 22 14 SER H H 7.420 0.011 . 132 22 14 SER HA H 4.142 0.015 . 133 22 14 SER HB2 H 3.366 0.016 . 134 22 14 SER HB3 H 3.419 0.018 . 135 22 14 SER CA C 59.093 0.063 . 136 22 14 SER CB C 63.622 0.029 . 137 22 14 SER N N 111.769 0.052 . 138 23 15 HIS H H 6.849 0.012 . 139 23 15 HIS HA H 5.082 0.015 . 140 23 15 HIS HB2 H 3.089 0.010 . 141 23 15 HIS HB3 H 3.213 0.018 . 142 23 15 HIS CA C 51.899 0.000 . 143 23 15 HIS CB C 29.480 0.000 . 144 23 15 HIS N N 117.400 0.056 . 145 24 16 PRO HA H 4.071 0.014 . 146 24 16 PRO HB2 H 2.059 0.010 . 147 24 16 PRO HB3 H 1.197 0.010 . 148 24 16 PRO HG2 H 1.895 0.016 . 149 24 16 PRO HG3 H 1.953 0.009 . 150 24 16 PRO HD2 H 3.549 0.007 . 151 24 16 PRO HD3 H 3.897 0.008 . 152 24 16 PRO CA C 64.797 0.032 . 153 24 16 PRO CB C 31.703 0.112 . 154 24 16 PRO CG C 27.064 0.000 . 155 24 16 PRO CD C 50.741 0.000 . 156 25 17 TYR H H 7.830 0.010 . 157 25 17 TYR HA H 4.998 0.010 . 158 25 17 TYR HB2 H 2.219 0.011 . 159 25 17 TYR HB3 H 3.162 0.013 . 160 25 17 TYR HD1 H 6.859 0.007 . 161 25 17 TYR HD2 H 6.859 0.007 . 162 25 17 TYR HE1 H 6.560 0.008 . 163 25 17 TYR HE2 H 6.560 0.008 . 164 25 17 TYR CA C 55.989 0.063 . 165 25 17 TYR CB C 38.525 0.078 . 166 25 17 TYR N N 113.093 0.062 . 167 26 18 PHE H H 9.123 0.010 . 168 26 18 PHE HA H 5.315 0.017 . 169 26 18 PHE HB2 H 3.091 0.015 . 170 26 18 PHE HB3 H 3.091 0.015 . 171 26 18 PHE HD1 H 6.987 0.010 . 172 26 18 PHE HD2 H 6.987 0.010 . 173 26 18 PHE HE1 H 6.853 0.001 . 174 26 18 PHE HE2 H 6.853 0.001 . 175 26 18 PHE HZ H 7.148 0.003 . 176 26 18 PHE CA C 56.685 0.108 . 177 26 18 PHE CB C 42.995 0.041 . 178 26 18 PHE N N 127.175 0.066 . 179 27 19 GLN H H 8.452 0.011 . 180 27 19 GLN HA H 5.340 0.013 . 181 27 19 GLN HB2 H 1.585 0.013 . 182 27 19 GLN HB3 H 1.585 0.013 . 183 27 19 GLN HG2 H 1.752 0.005 . 184 27 19 GLN HG3 H 1.752 0.005 . 185 27 19 GLN CA C 53.369 0.055 . 186 27 19 GLN CB C 34.871 0.106 . 187 27 19 GLN N N 128.714 0.067 . 188 28 20 LEU H H 8.725 0.012 . 189 28 20 LEU HA H 4.428 0.016 . 190 28 20 LEU HB2 H 1.740 0.020 . 191 28 20 LEU HB3 H 1.740 0.020 . 192 28 20 LEU HG H 0.702 0.008 . 193 28 20 LEU HD1 H 0.766 0.019 . 194 28 20 LEU HD2 H 0.766 0.019 . 195 28 20 LEU CA C 54.917 0.174 . 196 28 20 LEU CB C 42.777 0.136 . 197 28 20 LEU CG C 24.741 0.000 . 198 28 20 LEU CD1 C 22.958 0.000 . 199 28 20 LEU CD2 C 22.958 0.000 . 200 28 20 LEU N N 130.057 0.077 . 201 29 21 SER H H 8.540 0.014 . 202 29 21 SER HA H 4.807 0.012 . 203 29 21 SER HB2 H 3.006 0.011 . 204 29 21 SER HB3 H 3.178 0.015 . 205 29 21 SER CA C 56.103 0.068 . 206 29 21 SER CB C 68.677 0.212 . 207 29 21 SER N N 122.598 0.116 . 208 30 22 ALA H H 7.215 0.012 . 209 30 22 ALA HA H 4.511 0.009 . 210 30 22 ALA HB H 0.145 0.010 . 211 30 22 ALA CA C 51.223 0.041 . 212 30 22 ALA CB C 21.448 0.105 . 213 30 22 ALA N N 121.919 0.072 . 214 31 23 SER H H 8.979 0.016 . 215 31 23 SER HA H 3.721 0.024 . 216 31 23 SER HB2 H 3.965 0.017 . 217 31 23 SER HB3 H 3.965 0.017 . 218 31 23 SER CA C 60.666 0.089 . 219 31 23 SER CB C 61.979 0.034 . 220 31 23 SER N N 121.144 0.076 . 221 32 24 TRP H H 6.228 0.013 . 222 32 24 TRP HA H 4.466 0.013 . 223 32 24 TRP HB2 H 3.077 0.004 . 224 32 24 TRP HB3 H 3.649 0.015 . 225 32 24 TRP CA C 54.110 0.079 . 226 32 24 TRP CB C 29.431 0.067 . 227 32 24 TRP N N 113.811 0.056 . 228 33 25 CYS H H 7.346 0.011 . 229 33 25 CYS HA H 4.913 0.013 . 230 33 25 CYS HB2 H 2.019 0.002 . 231 33 25 CYS HB3 H 2.650 0.006 . 232 33 25 CYS CA C 55.462 0.000 . 233 33 25 CYS CB C 26.864 0.000 . 234 33 25 CYS N N 123.310 0.084 . 235 34 26 PRO HA H 4.292 0.019 . 236 34 26 PRO HB2 H 2.474 0.012 . 237 34 26 PRO HB3 H 2.079 0.020 . 238 34 26 PRO HG2 H 2.210 0.013 . 239 34 26 PRO HG3 H 2.210 0.013 . 240 34 26 PRO CA C 65.541 0.091 . 241 34 26 PRO CB C 32.213 0.121 . 242 34 26 PRO CG C 27.683 0.000 . 243 35 27 ASP H H 7.757 0.012 . 244 35 27 ASP HA H 4.734 0.021 . 245 35 27 ASP HB2 H 2.652 0.022 . 246 35 27 ASP HB3 H 2.652 0.022 . 247 35 27 ASP CA C 57.682 0.089 . 248 35 27 ASP CB C 41.386 0.057 . 249 35 27 ASP N N 117.958 0.093 . 250 36 28 CYS H H 7.621 0.007 . 251 36 28 CYS HA H 3.364 0.011 . 252 36 28 CYS HB2 H 2.634 0.006 . 253 36 28 CYS HB3 H 3.953 0.010 . 254 36 28 CYS CA C 62.714 0.126 . 255 36 28 CYS CB C 27.050 0.139 . 256 36 28 CYS N N 117.708 0.022 . 257 37 29 VAL H H 7.400 0.012 . 258 37 29 VAL HA H 3.551 0.021 . 259 37 29 VAL HB H 2.138 0.011 . 260 37 29 VAL HG1 H 0.912 0.009 . 261 37 29 VAL HG2 H 0.912 0.009 . 262 37 29 VAL CA C 66.465 0.426 . 263 37 29 VAL CB C 31.103 0.190 . 264 37 29 VAL N N 122.173 0.091 . 265 38 30 TYR H H 7.782 0.014 . 266 38 30 TYR HA H 4.201 0.012 . 267 38 30 TYR HB2 H 2.858 0.019 . 268 38 30 TYR HB3 H 3.280 0.012 . 269 38 30 TYR HD1 H 6.774 0.010 . 270 38 30 TYR HD2 H 6.774 0.010 . 271 38 30 TYR HE1 H 6.336 0.006 . 272 38 30 TYR HE2 H 6.336 0.006 . 273 38 30 TYR CA C 60.196 0.027 . 274 38 30 TYR CB C 37.129 0.142 . 275 38 30 TYR N N 119.439 0.117 . 276 39 31 ALA H H 7.118 0.013 . 277 39 31 ALA HA H 2.836 0.012 . 278 39 31 ALA HB H 1.092 0.014 . 279 39 31 ALA CA C 55.290 0.038 . 280 39 31 ALA CB C 17.075 0.195 . 281 39 31 ALA N N 123.137 0.105 . 282 40 32 ASN H H 7.954 0.012 . 283 40 32 ASN HA H 4.434 0.016 . 284 40 32 ASN HB2 H 2.620 0.017 . 285 40 32 ASN HB3 H 2.620 0.017 . 286 40 32 ASN CA C 55.253 0.078 . 287 40 32 ASN CB C 36.739 0.047 . 288 40 32 ASN N N 113.073 0.073 . 289 41 33 SER H H 8.097 0.014 . 290 41 33 SER HA H 4.166 0.011 . 291 41 33 SER HB2 H 3.915 0.014 . 292 41 33 SER HB3 H 3.949 0.010 . 293 41 33 SER CA C 61.119 0.185 . 294 41 33 SER CB C 62.321 0.050 . 295 41 33 SER N N 118.672 0.108 . 296 42 34 ILE H H 6.995 0.012 . 297 42 34 ILE HA H 3.462 0.012 . 298 42 34 ILE HB H 1.388 0.010 . 299 42 34 ILE HG12 H 0.506 0.012 . 300 42 34 ILE HG13 H 0.617 0.015 . 301 42 34 ILE HG2 H 0.352 0.012 . 302 42 34 ILE HD1 H 0.227 0.010 . 303 42 34 ILE CA C 62.316 0.065 . 304 42 34 ILE CB C 33.663 0.059 . 305 42 34 ILE CG1 C 26.841 0.000 . 306 42 34 ILE CG2 C 18.240 0.000 . 307 42 34 ILE N N 126.562 0.060 . stop_ save_