data_6836 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of HndAc : A Thioredoxin-like Domain Involved in the NADP-reducing Hydrogenase Complex. ; _BMRB_accession_number 6836 _BMRB_flat_file_name bmr6836.str _Entry_type original _Submission_date 2005-09-26 _Accession_date 2005-09-26 _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 Nouailler Matthieu N.L. . 2 Morelli Xavier M.X. . 3 Bornet Olivier B.O. . 4 Chetrit Bernard C.B. . 5 Dermoun Zorrah D.Z. . 6 Guerlesquin Francoise G.F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 130 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-06-28 original author . stop_ _Original_release_date 2006-06-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of HndAc: A thioredoxin-like domain involved in the NADP-reducing hydrogenase complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16731971 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nouailler Matthieu N.L. . 2 Morelli Xavier M.X. . 3 Bornet Olivier B.O. . 4 Chetrit Bernard C.B. . 5 Dermoun Zorrah D.Z. . 6 Guerlesquin Francoise G.F. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1369 _Page_last 1378 _Year 2006 _Details . loop_ _Keyword hydrogenase 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HndAc domain' _Enzyme_commission_number 1.12.1.3 loop_ _Mol_system_component_name _Mol_label 'HndAc domain' $HndaC_protein 'cluster [2Fe-2S]' $FES stop_ _System_molecular_weight 17600 _System_physical_state native _System_oligomer_state protein _System_paramagnetic yes _System_thiol_state 'all other bound' _Database_query_date . _Details 'HndAc domain oh NADP-reducing Hydrogenase complex' save_ ######################## # Monomeric polymers # ######################## save_HndaC_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HndAc _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MVPKGKYPISVCMGTACFVK GADKVVHAFKEQLKIDIGDV TPDGRFSIDTLRCVGGCALA PIVMVGEKVYGNVTPGQVKK ILAEY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 PRO 4 LYS 5 GLY 6 LYS 7 TYR 8 PRO 9 ILE 10 SER 11 VAL 12 CYS 13 MET 14 GLY 15 THR 16 ALA 17 CYS 18 PHE 19 VAL 20 LYS 21 GLY 22 ALA 23 ASP 24 LYS 25 VAL 26 VAL 27 HIS 28 ALA 29 PHE 30 LYS 31 GLU 32 GLN 33 LEU 34 LYS 35 ILE 36 ASP 37 ILE 38 GLY 39 ASP 40 VAL 41 THR 42 PRO 43 ASP 44 GLY 45 ARG 46 PHE 47 SER 48 ILE 49 ASP 50 THR 51 LEU 52 ARG 53 CYS 54 VAL 55 GLY 56 GLY 57 CYS 58 ALA 59 LEU 60 ALA 61 PRO 62 ILE 63 VAL 64 MET 65 VAL 66 GLY 67 GLU 68 LYS 69 VAL 70 TYR 71 GLY 72 ASN 73 VAL 74 THR 75 PRO 76 GLY 77 GLN 78 VAL 79 LYS 80 LYS 81 ILE 82 LEU 83 ALA 84 GLU 85 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 31 11:28:44 2011 ; 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 $HndaC_protein 'Desulfovibrio fructosovorans' 878 Eubacteria 'Not applicable' Desulfovibrio fructosovorans 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 $HndaC_protein 'recombinant technology' 'E. coli' . . . . 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 $HndaC_protein 1 mM . $FES 4 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N 13C' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HndaC_protein 0.15 mM '[U-13C; U-15N]' $FES 0.60 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Xwin-nmr _Version 3.1 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task 'aquisition and processing' stop_ _Details . save_ save_software_ _Saveframe_category software _Name FELIX _Version 2002 loop_ _Vendor _Address _Electronic_address accelrys . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model 'AVANCE DRX' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_TOCSY _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY _Sample_label $sample_1 save_ save_2D_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_COSY _Sample_label . save_ save_2D_TOCSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_TOCSY-HSQC _Sample_label . save_ save_2D_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY-HSQC _Sample_label . save_ save_3D_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_TOCSY-HSQC _Sample_label . save_ save_3D_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_NOESY-HSQC _Sample_label . save_ save_15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_HSQC _Sample_label . save_ save_13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_HSQC _Sample_label . save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCA _Sample_label . save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNHA _Sample_label . save_ save_3D_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CBCACONH _Sample_label . save_ save_3D_HCCH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCCH_TOCSY _Sample_label . save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _Sample_label . save_ save_3D_HNCACO_15 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCACO _Sample_label . save_ save_2D_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 0.1 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 H2O H 1 protons ppm 4.6388 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 2D_TOCSY 2D_NOESY 2D_COSY 2D_TOCSY-HSQC 2D_NOESY-HSQC 3D_TOCSY-HSQC 3D_NOESY-HSQC 15N_HSQC 13C_HSQC 3D_HNCA 3D_HNHA 3D_CBCACONH 3D_HCCH_TOCSY 3D_HNCO 3D_HNCACO stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'HndAc domain' _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 3 3 PRO CA C 63.033 0.02 . 2 3 3 PRO CB C 31.740 0.02 . 3 4 4 LYS H H 8.031 0.01 . 4 4 4 LYS HA H 4.278 0.01 . 5 4 4 LYS HB2 H 1.621 0.01 . 6 4 4 LYS HB3 H 1.530 0.01 . 7 4 4 LYS CA C 54.358 0.02 . 8 4 4 LYS CB C 34.900 0.02 . 9 4 4 LYS N N 120.850 0.02 . 10 5 5 GLY H H 8.078 0.01 . 11 5 5 GLY HA2 H 3.730 0.01 . 12 5 5 GLY HA3 H 2.665 0.01 . 13 5 5 GLY CA C 44.240 0.02 . 14 5 5 GLY N N 105.910 0.02 . 15 6 6 LYS H H 7.593 0.01 . 16 6 6 LYS HA H 3.548 0.01 . 17 6 6 LYS HB2 H 1.406 0.01 . 18 6 6 LYS HB3 H 1.345 0.01 . 19 6 6 LYS HG2 H 1.218 0.01 . 20 6 6 LYS HG3 H 1.160 0.01 . 21 6 6 LYS HD2 H 0.467 0.01 . 22 6 6 LYS HD3 H 0.498 0.01 . 23 6 6 LYS CA C 58.949 0.02 . 24 6 6 LYS N N 123.740 0.02 . 25 7 7 TYR H H 8.311 0.01 . 26 7 7 TYR HA H 4.630 0.01 . 27 7 7 TYR HB2 H 2.902 0.01 . 28 7 7 TYR HB3 H 2.843 0.01 . 29 7 7 TYR HD1 H 6.658 0.01 . 30 7 7 TYR HD2 H 6.658 0.01 . 31 7 7 TYR HE1 H 6.703 0.01 . 32 7 7 TYR HE2 H 6.703 0.01 . 33 7 7 TYR CA C 53.895 0.02 . 34 7 7 TYR N N 118.440 0.02 . 35 8 8 PRO HA H 4.374 0.01 . 36 8 8 PRO CA C 62.462 0.02 . 37 8 8 PRO CB C 31.130 0.02 . 38 9 9 ILE H H 8.595 0.01 . 39 9 9 ILE HA H 4.683 0.01 . 40 9 9 ILE HB H 1.811 0.01 . 41 9 9 ILE HD1 H -0.306 0.01 . 42 9 9 ILE CA C 60.505 0.02 . 43 9 9 ILE CB C 38.660 0.02 . 44 9 9 ILE N N 131.930 0.02 . 45 10 10 SER H H 9.460 0.01 . 46 10 10 SER HA H 5.228 0.01 . 47 10 10 SER HB2 H 3.488 0.01 . 48 10 10 SER HB3 H 3.444 0.01 . 49 10 10 SER CA C 56.242 0.02 . 50 10 10 SER CB C 65.120 0.02 . 51 10 10 SER N N 125.190 0.02 . 52 11 11 VAL H H 8.420 0.01 . 53 11 11 VAL HA H 4.710 0.01 . 54 11 11 VAL HB H 1.757 0.01 . 55 11 11 VAL HG1 H 1.097 0.01 . 56 11 11 VAL HG2 H 0.766 0.01 . 57 11 11 VAL CA C 63.333 0.02 . 58 11 11 VAL N N 126.150 0.02 . 59 19 19 VAL H H 8.920 0.01 . 60 19 19 VAL CA C 65.410 0.02 . 61 19 19 VAL N N 119.264 0.02 . 62 20 20 LYS H H 7.000 0.01 . 63 20 20 LYS HA H 3.960 0.01 . 64 20 20 LYS CA C 55.566 0.02 . 65 20 20 LYS CB C 31.800 0.02 . 66 20 20 LYS N N 119.264 0.02 . 67 21 21 GLY H H 7.677 0.01 . 68 21 21 GLY HA2 H 3.884 0.01 . 69 21 21 GLY HA3 H 4.367 0.01 . 70 21 21 GLY CA C 45.738 0.02 . 71 21 21 GLY N N 106.870 0.02 . 72 22 22 ALA H H 8.655 0.01 . 73 22 22 ALA HA H 4.358 0.01 . 74 22 22 ALA HB H 1.791 0.01 . 75 22 22 ALA CA C 56.309 0.02 . 76 22 22 ALA CB C 21.790 0.02 . 77 22 22 ALA N N 125.670 0.02 . 78 23 23 ASP H H 8.992 0.01 . 79 23 23 ASP HA H 4.140 0.01 . 80 23 23 ASP HB2 H 2.550 0.01 . 81 23 23 ASP HB3 H 2.506 0.01 . 82 23 23 ASP CA C 56.581 0.02 . 83 23 23 ASP CB C 38.660 0.02 . 84 23 23 ASP N N 115.070 0.02 . 85 24 24 LYS H H 7.486 0.01 . 86 24 24 LYS HA H 4.068 0.01 . 87 24 24 LYS HB2 H 1.766 0.01 . 88 24 24 LYS HB3 H 1.810 0.01 . 89 24 24 LYS HD2 H 1.975 0.01 . 90 24 24 LYS HD3 H 1.931 0.01 . 91 24 24 LYS CA C 58.134 0.02 . 92 24 24 LYS CB C 31.620 0.02 . 93 24 24 LYS N N 123.258 0.02 . 94 25 25 VAL H H 7.808 0.01 . 95 25 25 VAL HA H 3.282 0.01 . 96 25 25 VAL HB H 2.320 0.01 . 97 25 25 VAL HG1 H 0.788 0.01 . 98 25 25 VAL HG2 H 0.591 0.01 . 99 25 25 VAL CA C 67.205 0.02 . 100 25 25 VAL CB C 31.371 0.02 . 101 25 25 VAL N N 124.220 0.02 . 102 26 26 VAL H H 8.697 0.01 . 103 26 26 VAL HA H 3.743 0.01 . 104 26 26 VAL HB H 2.201 0.01 . 105 26 26 VAL HG2 H 1.001 0.01 . 106 26 26 VAL CA C 67.464 0.02 . 107 26 26 VAL N N 121.330 0.02 . 108 27 27 HIS H H 7.851 0.01 . 109 27 27 HIS HA H 4.084 0.01 . 110 27 27 HIS HB2 H 3.212 0.01 . 111 27 27 HIS HB3 H 3.130 0.01 . 112 27 27 HIS HD2 H 7.626 0.01 . 113 27 27 HIS HE1 H 6.967 0.01 . 114 27 27 HIS CA C 60.285 0.02 . 115 27 27 HIS CB C 29.680 0.02 . 116 27 27 HIS N N 119.890 0.02 . 117 28 28 ALA H H 7.635 0.01 . 118 28 28 ALA HA H 4.189 0.01 . 119 28 28 ALA HB H 1.371 0.01 . 120 28 28 ALA CA C 54.870 0.02 . 121 28 28 ALA CB C 17.590 0.02 . 122 28 28 ALA N N 122.780 0.02 . 123 29 29 PHE H H 8.006 0.01 . 124 29 29 PHE HA H 3.783 0.01 . 125 29 29 PHE HB2 H 2.990 0.01 . 126 29 29 PHE HB3 H 2.719 0.01 . 127 29 29 PHE HD1 H 7.001 0.01 . 128 29 29 PHE HD2 H 7.001 0.01 . 129 29 29 PHE HE1 H 6.796 0.01 . 130 29 29 PHE HE2 H 6.718 0.01 . 131 29 29 PHE CA C 63.760 0.02 . 132 29 29 PHE N N 117.960 0.02 . 133 30 30 LYS H H 8.351 0.01 . 134 30 30 LYS HA H 3.836 0.01 . 135 30 30 LYS CA C 60.520 0.02 . 136 30 30 LYS N N 120.370 0.02 . 137 31 31 GLU H H 8.279 0.01 . 138 31 31 GLU HA H 3.848 0.01 . 139 31 31 GLU HB2 H 2.072 0.01 . 140 31 31 GLU HB3 H 2.208 0.01 . 141 31 31 GLU CA C 58.723 0.02 . 142 31 31 GLU CB C 29.800 0.02 . 143 31 31 GLU N N 119.890 0.02 . 144 32 32 GLN H H 7.738 0.01 . 145 32 32 GLN HA H 3.922 0.01 . 146 32 32 GLN HB2 H 2.229 0.01 . 147 32 32 GLN HB3 H 2.170 0.01 . 148 32 32 GLN HG3 H 1.827 0.01 . 149 32 32 GLN HE21 H 7.333 0.01 . 150 32 32 GLN HE22 H 6.694 0.01 . 151 32 32 GLN CA C 57.882 0.02 . 152 32 32 GLN N N 117.480 0.02 . 153 32 32 GLN NE2 N 113.620 0.02 . 154 33 33 LEU H H 8.112 0.01 . 155 33 33 LEU HA H 4.203 0.01 . 156 33 33 LEU HG H 1.527 0.01 . 157 33 33 LEU HD1 H 0.587 0.01 . 158 33 33 LEU HD2 H 0.500 0.01 . 159 33 33 LEU CA C 54.698 0.02 . 160 33 33 LEU N N 117.960 0.02 . 161 34 34 LYS H H 7.913 0.01 . 162 34 34 LYS HA H 3.808 0.01 . 163 34 34 LYS HG2 H 1.600 0.01 . 164 34 34 LYS HG3 H 1.607 0.01 . 165 34 34 LYS HE2 H 2.935 0.01 . 166 34 34 LYS CA C 56.542 0.02 . 167 34 34 LYS CB C 28.460 0.02 . 168 34 34 LYS N N 116.990 0.02 . 169 35 35 ILE H H 7.064 0.01 . 170 35 35 ILE HA H 4.602 0.01 . 171 35 35 ILE HB H 2.006 0.01 . 172 35 35 ILE HG12 H 1.201 0.01 . 173 35 35 ILE HG13 H 1.082 0.01 . 174 35 35 ILE HG2 H 0.778 0.01 . 175 35 35 ILE HD1 H 0.688 0.01 . 176 35 35 ILE CA C 59.088 0.02 . 177 35 35 ILE N N 111.210 0.02 . 178 36 36 ASP H H 8.506 0.01 . 179 36 36 ASP HA H 4.785 0.01 . 180 36 36 ASP HB2 H 2.361 0.01 . 181 36 36 ASP HB3 H 2.689 0.01 . 182 36 36 ASP CA C 50.619 0.02 . 183 36 36 ASP CB C 43.150 0.02 . 184 36 36 ASP N N 121.330 0.02 . 185 37 37 ILE H H 9.075 0.01 . 186 37 37 ILE HA H 3.580 0.01 . 187 37 37 ILE HB H 1.671 0.01 . 188 37 37 ILE HG12 H 0.937 0.01 . 189 37 37 ILE HG13 H 1.487 0.01 . 190 37 37 ILE CA C 62.768 0.02 . 191 37 37 ILE CB C 37.080 0.02 . 192 37 37 ILE N N 121.330 0.02 . 193 38 38 GLY H H 8.934 0.01 . 194 38 38 GLY HA2 H 3.695 0.01 . 195 38 38 GLY HA3 H 4.311 0.01 . 196 38 38 GLY CA C 45.103 0.02 . 197 38 38 GLY N N 118.920 0.02 . 198 39 39 ASP H H 7.588 0.01 . 199 39 39 ASP HA H 4.903 0.01 . 200 39 39 ASP HB2 H 2.939 0.01 . 201 39 39 ASP HB3 H 2.649 0.01 . 202 39 39 ASP CA C 52.774 0.02 . 203 39 39 ASP CB C 43.230 0.02 . 204 39 39 ASP N N 121.810 0.02 . 205 40 40 VAL H H 8.180 0.01 . 206 40 40 VAL HA H 4.810 0.01 . 207 40 40 VAL HB H 1.690 0.01 . 208 40 40 VAL HG1 H 0.727 0.01 . 209 40 40 VAL HG2 H 0.873 0.01 . 210 40 40 VAL CA C 59.322 0.02 . 211 40 40 VAL CB C 34.350 0.02 . 212 40 40 VAL CG2 C 20.400 0.02 . 213 40 40 VAL N N 119.400 0.02 . 214 41 41 THR H H 8.894 0.01 . 215 41 41 THR HA H 4.273 0.01 . 216 41 41 THR HB H 3.579 0.01 . 217 41 41 THR CA C 61.573 0.02 . 218 41 41 THR N N 119.400 0.02 . 219 42 42 PRO HA H 6.200 0.01 . 220 42 42 PRO C C 175.832 0.02 . 221 42 42 PRO CA C 65.530 0.02 . 222 42 42 PRO CB C 31.130 0.02 . 223 43 43 ASP H H 7.617 0.01 . 224 43 43 ASP HA H 4.422 0.01 . 225 43 43 ASP C C 176.660 0.02 . 226 43 43 ASP CA C 52.930 0.02 . 227 43 43 ASP CB C 40.360 0.02 . 228 43 43 ASP N N 114.580 0.02 . 229 44 44 GLY H H 8.610 0.01 . 230 44 44 GLY HA2 H 3.990 0.01 . 231 44 44 GLY HA3 H 3.532 0.01 . 232 44 44 GLY CA C 45.010 0.02 . 233 44 44 GLY N N 111.210 0.02 . 234 45 45 ARG H H 8.042 0.01 . 235 45 45 ARG HA H 4.716 0.01 . 236 45 45 ARG HB2 H 1.589 0.01 . 237 45 45 ARG HB3 H 1.494 0.01 . 238 45 45 ARG C C 173.860 0.02 . 239 45 45 ARG CA C 60.770 0.02 . 240 45 45 ARG CB C 31.620 0.02 . 241 45 45 ARG N N 122.780 0.02 . 242 46 46 PHE H H 7.898 0.01 . 243 46 46 PHE HA H 5.435 0.01 . 244 46 46 PHE HB2 H 2.732 0.01 . 245 46 46 PHE HB3 H 2.942 0.01 . 246 46 46 PHE HD1 H 7.540 0.01 . 247 46 46 PHE HD2 H 7.350 0.01 . 248 46 46 PHE HE1 H 7.110 0.01 . 249 46 46 PHE HE2 H 7.030 0.01 . 250 46 46 PHE HZ H 6.661 0.01 . 251 46 46 PHE C C 177.200 0.02 . 252 46 46 PHE CA C 56.130 0.02 . 253 46 46 PHE CB C 44.700 0.02 . 254 46 46 PHE N N 112.660 0.02 . 255 47 47 SER H H 7.350 0.01 . 256 47 47 SER HA H 4.908 0.01 . 257 47 47 SER CA C 56.160 0.02 . 258 47 47 SER N N 112.660 0.02 . 259 48 48 ILE H H 8.130 0.01 . 260 48 48 ILE HA H 5.060 0.01 . 261 48 48 ILE HG2 H 1.259 0.01 . 262 48 48 ILE HD1 H 0.540 0.01 . 263 48 48 ILE N N 119.400 0.02 . 264 49 49 ASP H H 8.737 0.01 . 265 49 49 ASP HA H 4.950 0.01 . 266 49 49 ASP CA C 52.620 0.02 . 267 49 49 ASP CB C 44.790 0.02 . 268 49 49 ASP N N 127.596 0.02 . 269 50 50 THR H H 8.530 0.01 . 270 50 50 THR HA H 5.293 0.01 . 271 50 50 THR HB H 4.744 0.01 . 272 50 50 THR HG2 H 0.940 0.01 . 273 50 50 THR CA C 58.820 0.02 . 274 50 50 THR N N 109.766 0.02 . 275 51 51 LEU H H 7.763 0.01 . 276 51 51 LEU HA H 4.891 0.01 . 277 51 51 LEU CA C 58.020 0.02 . 278 51 51 LEU N N 121.813 0.02 . 279 63 63 VAL H H 8.909 0.01 . 280 63 63 VAL HA H 4.811 0.01 . 281 63 63 VAL HG1 H 0.770 0.01 . 282 63 63 VAL CA C 60.160 0.02 . 283 63 63 VAL N N 129.010 0.02 . 284 64 64 MET H H 9.346 0.01 . 285 64 64 MET HA H 5.732 0.01 . 286 64 64 MET HG2 H 2.280 0.01 . 287 64 64 MET HG3 H 2.121 0.01 . 288 64 64 MET HE H 2.424 0.01 . 289 64 64 MET C C 175.040 0.02 . 290 64 64 MET CA C 53.777 0.02 . 291 64 64 MET CG C 35.520 0.02 . 292 64 64 MET N N 126.150 0.02 . 293 65 65 VAL H H 8.603 0.01 . 294 65 65 VAL HA H 4.515 0.01 . 295 65 65 VAL HB H 2.107 0.01 . 296 65 65 VAL HG1 H 0.595 0.01 . 297 65 65 VAL HG2 H 0.109 0.01 . 298 65 65 VAL C C 177.154 0.02 . 299 65 65 VAL CA C 61.866 0.02 . 300 65 65 VAL CB C 31.900 0.02 . 301 65 65 VAL CG1 C 20.030 0.02 . 302 65 65 VAL CG2 C 20.650 0.02 . 303 65 65 VAL N N 122.780 0.02 . 304 66 66 GLY H H 8.828 0.01 . 305 66 66 GLY HA2 H 4.101 0.01 . 306 66 66 GLY HA3 H 3.600 0.01 . 307 66 66 GLY C C 173.530 0.02 . 308 66 66 GLY CA C 47.212 0.02 . 309 66 66 GLY N N 117.960 0.02 . 310 67 67 GLU H H 9.036 0.01 . 311 67 67 GLU HA H 4.254 0.01 . 312 67 67 GLU C C 174.870 0.02 . 313 67 67 GLU CA C 56.106 0.02 . 314 67 67 GLU N N 127.600 0.02 . 315 68 68 LYS H H 8.070 0.01 . 316 68 68 LYS HA H 4.186 0.01 . 317 68 68 LYS CA C 56.692 0.02 . 318 68 68 LYS N N 124.700 0.02 . 319 69 69 VAL H H 8.116 0.01 . 320 69 69 VAL HA H 4.199 0.01 . 321 69 69 VAL HB H 3.030 0.01 . 322 69 69 VAL HG1 H 1.332 0.01 . 323 69 69 VAL CA C 62.479 0.02 . 324 69 69 VAL N N 126.630 0.02 . 325 70 70 TYR H H 9.672 0.01 . 326 70 70 TYR HA H 4.472 0.01 . 327 70 70 TYR HB2 H 2.917 0.01 . 328 70 70 TYR HB3 H 2.843 0.01 . 329 70 70 TYR HD1 H 7.119 0.01 . 330 70 70 TYR HD2 H 7.119 0.01 . 331 70 70 TYR HE1 H 6.766 0.01 . 332 70 70 TYR HE2 H 6.766 0.01 . 333 70 70 TYR C C 172.730 0.02 . 334 70 70 TYR CA C 57.310 0.02 . 335 70 70 TYR CB C 39.400 0.02 . 336 70 70 TYR N N 130.490 0.02 . 337 71 71 GLY H H 8.344 0.01 . 338 71 71 GLY HA2 H 3.457 0.01 . 339 71 71 GLY HA3 H 4.907 0.01 . 340 71 71 GLY C C 172.000 0.02 . 341 71 71 GLY CA C 43.490 0.02 . 342 71 71 GLY N N 109.281 0.02 . 343 72 72 ASN H H 9.303 0.01 . 344 72 72 ASN HA H 3.840 0.01 . 345 72 72 ASN HB2 H 2.801 0.01 . 346 72 72 ASN HB3 H 2.638 0.01 . 347 72 72 ASN HD21 H 7.264 0.01 . 348 72 72 ASN HD22 H 6.596 0.01 . 349 72 72 ASN C C 175.000 0.02 . 350 72 72 ASN CA C 53.850 0.02 . 351 72 72 ASN CB C 37.690 0.02 . 352 72 72 ASN N N 118.920 0.02 . 353 72 72 ASN ND2 N 111.690 0.02 . 354 73 73 VAL H H 8.279 0.01 . 355 73 73 VAL HA H 3.763 0.01 . 356 73 73 VAL HB H 1.627 0.01 . 357 73 73 VAL HG1 H 0.702 0.01 . 358 73 73 VAL HG2 H 0.858 0.01 . 359 73 73 VAL CA C 64.958 0.02 . 360 73 73 VAL CB C 31.950 0.02 . 361 73 73 VAL CG1 C 23.420 0.02 . 362 73 73 VAL N N 120.850 0.02 . 363 74 74 THR H H 6.863 0.01 . 364 74 74 THR HA H 4.718 0.01 . 365 74 74 THR HB H 4.410 0.01 . 366 74 74 THR HG2 H 1.180 0.01 . 367 74 74 THR CA C 57.513 0.02 . 368 74 74 THR CB C 69.400 0.02 . 369 74 74 THR N N 115.070 0.02 . 370 75 75 PRO C C 173.780 0.02 . 371 75 75 PRO CA C 70.880 0.02 . 372 76 76 GLY H H 8.444 0.01 . 373 76 76 GLY HA2 H 3.781 0.01 . 374 76 76 GLY HA3 H 4.743 0.01 . 375 76 76 GLY CA C 46.060 0.02 . 376 76 76 GLY N N 105.290 0.02 . 377 77 77 GLN H H 7.690 0.01 . 378 77 77 GLN HA H 4.090 0.01 . 379 77 77 GLN HB2 H 2.455 0.01 . 380 77 77 GLN HB3 H 2.430 0.01 . 381 77 77 GLN HE21 H 7.339 0.01 . 382 77 77 GLN HE22 H 7.110 0.01 . 383 77 77 GLN C C 176.350 0.02 . 384 77 77 GLN CA C 56.010 0.02 . 385 77 77 GLN CB C 29.190 0.02 . 386 77 77 GLN CG C 33.880 0.02 . 387 77 77 GLN N N 120.260 0.02 . 388 77 77 GLN NE2 N 112.180 0.02 . 389 78 78 VAL H H 7.215 0.01 . 390 78 78 VAL HA H 2.805 0.01 . 391 78 78 VAL HB H 1.679 0.01 . 392 78 78 VAL HG1 H 0.381 0.01 . 393 78 78 VAL HG2 H -0.370 0.01 . 394 78 78 VAL CA C 67.791 0.02 . 395 78 78 VAL CB C 29.730 0.02 . 396 78 78 VAL CG1 C 23.460 0.02 . 397 78 78 VAL CG2 C 18.230 0.02 . 398 78 78 VAL N N 122.290 0.02 . 399 79 79 LYS H H 7.992 0.01 . 400 79 79 LYS HA H 3.796 0.01 . 401 79 79 LYS C C 177.783 0.02 . 402 79 79 LYS CA C 59.628 0.02 . 403 79 79 LYS CB C 32.080 0.02 . 404 79 79 LYS N N 118.440 0.02 . 405 80 80 LYS H H 7.071 0.01 . 406 80 80 LYS HA H 3.987 0.01 . 407 80 80 LYS HB2 H 1.909 0.01 . 408 80 80 LYS HB3 H 1.838 0.01 . 409 80 80 LYS HG2 H 1.374 0.01 . 410 80 80 LYS HG3 H 1.431 0.01 . 411 80 80 LYS HD2 H 1.648 0.01 . 412 80 80 LYS HD3 H 1.587 0.01 . 413 80 80 LYS C C 178.210 0.02 . 414 80 80 LYS CA C 58.469 0.02 . 415 80 80 LYS CB C 32.280 0.02 . 416 80 80 LYS CG C 29.090 0.02 . 417 80 80 LYS CD C 25.000 0.02 . 418 80 80 LYS CE C 41.960 0.02 . 419 80 80 LYS N N 121.330 0.02 . 420 81 81 ILE H H 7.907 0.01 . 421 81 81 ILE HA H 3.600 0.01 . 422 81 81 ILE HB H 1.594 0.01 . 423 81 81 ILE HG2 H 0.456 0.01 . 424 81 81 ILE HD1 H 0.365 0.01 . 425 81 81 ILE C C 177.120 0.02 . 426 81 81 ILE CA C 65.593 0.02 . 427 81 81 ILE CB C 37.770 0.02 . 428 81 81 ILE CG2 C 15.320 0.02 . 429 81 81 ILE CD1 C 13.420 0.02 . 430 81 81 ILE N N 123.740 0.02 . 431 82 82 LEU H H 8.088 0.01 . 432 82 82 LEU HA H 3.960 0.01 . 433 82 82 LEU HB2 H 1.701 0.01 . 434 82 82 LEU HB3 H 1.657 0.01 . 435 82 82 LEU HG H 1.609 0.01 . 436 82 82 LEU HD1 H 1.210 0.01 . 437 82 82 LEU HD2 H 1.158 0.01 . 438 82 82 LEU C C 179.060 0.02 . 439 82 82 LEU CA C 57.655 0.02 . 440 82 82 LEU N N 116.990 0.02 . 441 83 83 ALA H H 7.781 0.01 . 442 83 83 ALA HA H 4.017 0.01 . 443 83 83 ALA HB H 1.427 0.01 . 444 83 83 ALA CA C 54.463 0.02 . 445 83 83 ALA CB C 17.530 0.02 . 446 83 83 ALA N N 122.290 0.02 . 447 84 84 GLU H H 7.475 0.01 . 448 84 84 GLU HA H 3.825 0.01 . 449 84 84 GLU HB2 H 1.947 0.01 . 450 84 84 GLU HB3 H 1.799 0.01 . 451 84 84 GLU HG2 H 2.296 0.01 . 452 84 84 GLU HG3 H 2.240 0.01 . 453 84 84 GLU C C 176.970 0.02 . 454 84 84 GLU CA C 58.157 0.02 . 455 84 84 GLU CB C 29.007 0.02 . 456 84 84 GLU N N 119.400 0.02 . 457 85 85 TYR H H 7.320 0.01 . 458 85 85 TYR HA H 4.058 0.01 . 459 85 85 TYR HB2 H 2.804 0.01 . 460 85 85 TYR HB3 H 2.625 0.01 . 461 85 85 TYR HD1 H 6.573 0.01 . 462 85 85 TYR HD2 H 6.650 0.01 . 463 85 85 TYR HE1 H 7.122 0.01 . 464 85 85 TYR HE2 H 7.040 0.01 . 465 85 85 TYR CA C 57.780 0.02 . 466 85 85 TYR N N 118.440 0.02 . stop_ save_