data_19664 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of EcDsbA-sulfonamide complex ; _BMRB_accession_number 19664 _BMRB_flat_file_name bmr19664.str _Entry_type original _Submission_date 2013-12-08 _Accession_date 2013-12-08 _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 Williams Martin L. . 2 Mohanty Biswaranjan . . 3 Doak Bradley C. . 4 Vazirani Mansha . . 5 Bermel Wolfgang . . 6 Chalmers David K. . 7 Simpson Jamie S. . 8 King Glenn F. . 9 Mobli Mehdi . . 10 Scanlon Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19665 'VcDsbA-benzimidazole complex' stop_ _Original_release_date 2014-01-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of EcDsbA-sulfonamide complex ; _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 Mohanty Biswaranjan . . 2 Williams Martin L. . 3 Mohanty Biswaranjan . . 4 Williams Martin L. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EcDsbA-sulfonamide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EcDsbA $EcDsbA sulfonamide $entity_SFQ 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_EcDsbA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EcDsbA _Molecular_mass 21026.014 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 188 _Mol_residue_sequence ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLN 3 3 TYR 4 4 GLU 5 5 ASP 6 6 GLY 7 7 LYS 8 8 GLN 9 9 TYR 10 10 THR 11 11 THR 12 12 LEU 13 13 GLU 14 14 LYS 15 15 PRO 16 16 VAL 17 17 ALA 18 18 GLY 19 19 ALA 20 20 PRO 21 21 GLN 22 22 VAL 23 23 LEU 24 24 GLU 25 25 PHE 26 26 PHE 27 27 SER 28 28 PHE 29 29 PHE 30 30 CYS 31 31 PRO 32 32 HIS 33 33 CYS 34 34 TYR 35 35 GLN 36 36 PHE 37 37 GLU 38 38 GLU 39 39 VAL 40 40 LEU 41 41 HIS 42 42 ILE 43 43 SER 44 44 ASP 45 45 ASN 46 46 VAL 47 47 LYS 48 48 LYS 49 49 LYS 50 50 LEU 51 51 PRO 52 52 GLU 53 53 GLY 54 54 VAL 55 55 LYS 56 56 MET 57 57 THR 58 58 LYS 59 59 TYR 60 60 HIS 61 61 VAL 62 62 ASN 63 63 PHE 64 64 MET 65 65 GLY 66 66 GLY 67 67 ASP 68 68 LEU 69 69 GLY 70 70 LYS 71 71 ASP 72 72 LEU 73 73 THR 74 74 GLN 75 75 ALA 76 76 TRP 77 77 ALA 78 78 VAL 79 79 ALA 80 80 MET 81 81 ALA 82 82 LEU 83 83 GLY 84 84 VAL 85 85 GLU 86 86 ASP 87 87 LYS 88 88 VAL 89 89 THR 90 90 VAL 91 91 PRO 92 92 LEU 93 93 PHE 94 94 GLU 95 95 GLY 96 96 VAL 97 97 GLN 98 98 LYS 99 99 THR 100 100 GLN 101 101 THR 102 102 ILE 103 103 ARG 104 104 SER 105 105 ALA 106 106 SER 107 107 ASP 108 108 ILE 109 109 ARG 110 110 ASP 111 111 VAL 112 112 PHE 113 113 ILE 114 114 ASN 115 115 ALA 116 116 GLY 117 117 ILE 118 118 LYS 119 119 GLY 120 120 GLU 121 121 GLU 122 122 TYR 123 123 ASP 124 124 ALA 125 125 ALA 126 126 TRP 127 127 ASN 128 128 SER 129 129 PHE 130 130 VAL 131 131 VAL 132 132 LYS 133 133 SER 134 134 LEU 135 135 VAL 136 136 ALA 137 137 GLN 138 138 GLN 139 139 GLU 140 140 LYS 141 141 ALA 142 142 ALA 143 143 ALA 144 144 ASP 145 145 VAL 146 146 GLN 147 147 LEU 148 148 ARG 149 149 GLY 150 150 VAL 151 151 PRO 152 152 ALA 153 153 MET 154 154 PHE 155 155 VAL 156 156 ASN 157 157 GLY 158 158 LYS 159 159 TYR 160 160 GLN 161 161 LEU 162 162 ASN 163 163 PRO 164 164 GLN 165 165 GLY 166 166 MET 167 167 ASP 168 168 THR 169 169 SER 170 170 ASN 171 171 MET 172 172 ASP 173 173 VAL 174 174 PHE 175 175 VAL 176 176 GLN 177 177 GLN 178 178 TYR 179 179 ALA 180 180 ASP 181 181 THR 182 182 VAL 183 183 LYS 184 184 TYR 185 185 LEU 186 186 SER 187 187 GLU 188 188 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_SFQ _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid' _BMRB_code SFQ _PDB_code SFQ _Molecular_mass 403.192 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O3 O3 O . 0 . ? C13 C13 C . 0 . ? O4 O4 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C7 C7 C . 0 . ? N1 N1 N . 0 . ? S1 S1 S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C4 C4 C . 0 . ? C2 C2 C . 0 . ? C1 C1 C . 0 . ? C3 C3 C . 0 . ? I1 I1 I . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? H1 H1 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H2 H2 H . 0 . ? H13 H13 H . 0 . ? H6 H6 H . 0 . ? H5 H5 H . 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 DOUB O3 C13 ? ? SING C13 O4 ? ? SING C13 C8 ? ? DOUB C8 C9 ? ? SING C8 C7 ? ? SING C9 C10 ? ? DOUB C10 C11 ? ? SING C11 C12 ? ? DOUB C12 C7 ? ? SING C7 N1 ? ? SING N1 S1 ? ? DOUB S1 O1 ? ? DOUB S1 O2 ? ? SING S1 C4 ? ? DOUB C4 C2 ? ? SING C4 C5 ? ? SING C2 C1 ? ? DOUB C1 C3 ? ? SING C3 I1 ? ? SING C3 C6 ? ? DOUB C6 C5 ? ? SING O4 H1 ? ? SING C9 H9 ? ? SING C10 H10 ? ? SING C11 H11 ? ? SING C12 H12 ? ? SING N1 H14 ? ? SING C2 H2 ? ? SING C1 H13 ? ? SING C6 H6 ? ? SING C5 H5 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EcDsbA 'E. coli' 562 Bacteria . Escherichia coli 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 $EcDsbA 'recombinant technology' . Escherichia coli . pET-21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'EcDsbA-sulfonamide complex' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EcDsbA 0.4 mM '[U-100% 13C; U-100% 15N]' $entity_SFQ 1.5 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 300 . 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 '3D HNCACB' '3D HN(COCA)CB' 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 EcDsbA _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 ALA HB H 1.398 0.02 1 2 10 10 THR HG2 H 0.906 0.02 1 3 10 10 THR CG2 C 21.278 0.20 1 4 11 11 THR HG2 H 1.146 0.02 1 5 11 11 THR CG2 C 20.773 0.20 1 6 12 12 LEU HD1 H 0.727 0.02 1 7 12 12 LEU HD2 H 0.847 0.02 1 8 12 12 LEU CD1 C 23.871 0.20 1 9 12 12 LEU CD2 C 22.592 0.20 1 10 16 16 VAL HG1 H 0.676 0.02 1 11 16 16 VAL HG2 H 0.605 0.02 1 12 16 16 VAL CG1 C 20.859 0.20 1 13 16 16 VAL CG2 C 20.685 0.20 1 14 17 17 ALA HB H 1.167 0.02 1 15 17 17 ALA CB C 17.873 0.20 1 16 19 19 ALA HB H 0.961 0.02 1 17 19 19 ALA CB C 16.491 0.20 1 18 22 22 VAL HG1 H 0.747 0.02 1 19 22 22 VAL HG2 H 0.578 0.02 1 20 22 22 VAL CG1 C 22.127 0.20 1 21 22 22 VAL CG2 C 20.607 0.20 1 22 23 23 LEU HD1 H -0.381 0.02 1 23 23 23 LEU HD2 H 0.314 0.02 1 24 23 23 LEU CD1 C 21.507 0.20 1 25 23 23 LEU CD2 C 25.536 0.20 1 26 39 39 VAL HG1 H 0.697 0.02 1 27 39 39 VAL HG2 H 0.581 0.02 1 28 39 39 VAL CG1 C 19.887 0.20 1 29 39 39 VAL CG2 C 20.363 0.20 1 30 40 40 LEU HD1 H 0.645 0.02 1 31 40 40 LEU HD2 H 0.589 0.02 1 32 40 40 LEU CD1 C 25.160 0.20 1 33 40 40 LEU CD2 C 22.351 0.20 1 34 42 42 ILE HG2 H -0.250 0.02 1 35 42 42 ILE HD1 H -0.059 0.02 1 36 42 42 ILE CG2 C 17.075 0.20 1 37 42 42 ILE CD1 C 10.477 0.20 1 38 46 46 VAL HG1 H 0.799 0.02 1 39 46 46 VAL HG2 H 0.852 0.02 1 40 46 46 VAL CG1 C 21.660 0.20 1 41 46 46 VAL CG2 C 22.913 0.20 1 42 50 50 LEU HD1 H 0.600 0.02 1 43 50 50 LEU HD2 H 0.546 0.02 1 44 50 50 LEU CD1 C 25.175 0.20 1 45 50 50 LEU CD2 C 22.094 0.20 1 46 54 54 VAL HG1 H 0.658 0.02 1 47 54 54 VAL HG2 H 0.657 0.02 1 48 54 54 VAL CG1 C 21.294 0.20 1 49 54 54 VAL CG2 C 21.532 0.20 1 50 56 56 MET HE H 1.937 0.02 1 51 56 56 MET CE C 17.178 0.20 1 52 57 57 THR HG2 H 0.628 0.02 1 53 57 57 THR CG2 C 21.706 0.20 1 54 61 61 VAL HG1 H 0.499 0.02 1 55 61 61 VAL HG2 H -0.280 0.02 1 56 61 61 VAL CG1 C 20.925 0.20 1 57 61 61 VAL CG2 C 17.050 0.20 1 58 64 64 MET HE H 1.936 0.02 1 59 64 64 MET CE C 17.032 0.20 1 60 68 68 LEU HD1 H 0.726 0.02 1 61 68 68 LEU HD2 H 0.771 0.02 1 62 68 68 LEU CD1 C 22.799 0.20 1 63 68 68 LEU CD2 C 24.613 0.20 1 64 72 72 LEU HD1 H 0.805 0.02 1 65 72 72 LEU HD2 H 0.568 0.02 1 66 72 72 LEU CD1 C 26.500 0.20 1 67 72 72 LEU CD2 C 22.978 0.20 1 68 73 73 THR HG2 H 1.103 0.02 1 69 73 73 THR CG2 C 21.024 0.20 1 70 75 75 ALA HB H 1.720 0.02 1 71 75 75 ALA CB C 19.179 0.20 1 72 77 77 ALA HB H 1.351 0.02 1 73 77 77 ALA CB C 19.432 0.20 1 74 78 78 VAL HG1 H 0.454 0.02 1 75 78 78 VAL HG2 H 0.595 0.02 1 76 78 78 VAL CG1 C 21.557 0.20 1 77 78 78 VAL CG2 C 22.924 0.20 1 78 79 79 ALA HB H 0.986 0.02 1 79 79 79 ALA CB C 16.937 0.20 1 80 80 80 MET HE H 1.975 0.02 1 81 80 80 MET CE C 16.358 0.20 1 82 81 81 ALA HB H 1.127 0.02 1 83 81 81 ALA CB C 17.326 0.20 1 84 82 82 LEU HD1 H 0.638 0.02 1 85 82 82 LEU HD2 H 0.663 0.02 1 86 82 82 LEU CD1 C 25.260 0.20 1 87 82 82 LEU CD2 C 21.064 0.20 1 88 84 84 VAL HG1 H 0.695 0.02 1 89 84 84 VAL HG2 H 0.726 0.02 1 90 84 84 VAL CG1 C 19.700 0.20 1 91 84 84 VAL CG2 C 18.418 0.20 1 92 88 88 VAL HG1 H -0.276 0.02 1 93 88 88 VAL HG2 H 0.542 0.02 1 94 88 88 VAL CG1 C 18.752 0.20 1 95 88 88 VAL CG2 C 16.984 0.20 1 96 89 89 THR HG2 H 1.268 0.02 1 97 89 89 THR CG2 C 20.443 0.20 1 98 90 90 VAL HG1 H 0.841 0.02 1 99 90 90 VAL HG2 H 0.988 0.02 1 100 90 90 VAL CG1 C 20.571 0.20 1 101 90 90 VAL CG2 C 23.368 0.20 1 102 92 92 LEU HD1 H 0.345 0.02 1 103 92 92 LEU HD2 H 0.413 0.02 1 104 92 92 LEU CD1 C 25.070 0.20 1 105 92 92 LEU CD2 C 22.335 0.20 1 106 96 96 VAL HG1 H 0.006 0.02 1 107 96 96 VAL HG2 H 0.479 0.02 1 108 96 96 VAL CG1 C 21.394 0.20 1 109 96 96 VAL CG2 C 22.511 0.20 1 110 99 99 THR HG2 H 0.993 0.02 1 111 99 99 THR CG2 C 21.301 0.20 1 112 101 101 THR HG2 H 0.972 0.02 1 113 101 101 THR CG2 C 21.867 0.20 1 114 102 102 ILE HG2 H 0.517 0.02 1 115 102 102 ILE HD1 H 0.619 0.02 1 116 102 102 ILE CG2 C 16.630 0.20 1 117 102 102 ILE CD1 C 13.644 0.20 1 118 105 105 ALA HB H 1.154 0.02 1 119 105 105 ALA CB C 16.155 0.20 1 120 108 108 ILE HG2 H 0.880 0.02 1 121 108 108 ILE HD1 H 0.642 0.02 1 122 108 108 ILE CG2 C 17.754 0.20 1 123 108 108 ILE CD1 C 14.310 0.20 1 124 111 111 VAL HG1 H 0.523 0.02 1 125 111 111 VAL HG2 H 0.828 0.02 1 126 111 111 VAL CG1 C 20.830 0.20 1 127 111 111 VAL CG2 C 22.655 0.20 1 128 113 113 ILE HG2 H 0.715 0.02 1 129 113 113 ILE HD1 H 0.561 0.02 1 130 113 113 ILE CG2 C 16.232 0.20 1 131 113 113 ILE CD1 C 12.616 0.20 1 132 115 115 ALA HB H 1.163 0.02 1 133 115 115 ALA CB C 18.567 0.20 1 134 117 117 ILE HG2 H 0.916 0.02 1 135 117 117 ILE HD1 H 0.758 0.02 1 136 117 117 ILE CG2 C 19.317 0.20 1 137 117 117 ILE CD1 C 13.128 0.20 1 138 124 124 ALA CB C 17.544 0.20 1 139 125 125 ALA HB H 1.237 0.02 1 140 125 125 ALA CB C 17.584 0.20 1 141 130 130 VAL HG1 H 0.770 0.02 1 142 130 130 VAL HG2 H 0.902 0.02 1 143 130 130 VAL CG1 C 19.799 0.20 1 144 130 130 VAL CG2 C 21.685 0.20 1 145 131 131 VAL HG1 H 0.472 0.02 1 146 131 131 VAL HG2 H 0.478 0.02 1 147 131 131 VAL CG1 C 19.950 0.20 1 148 131 131 VAL CG2 C 24.956 0.20 1 149 134 134 LEU HD1 H 0.731 0.02 1 150 134 134 LEU HD2 H 0.749 0.02 1 151 134 134 LEU CD1 C 24.968 0.20 1 152 134 134 LEU CD2 C 21.914 0.20 1 153 135 135 VAL HG1 H 0.661 0.02 1 154 135 135 VAL HG2 H 0.588 0.02 1 155 135 135 VAL CG1 C 20.403 0.20 1 156 135 135 VAL CG2 C 22.969 0.20 1 157 136 136 ALA HB H 1.349 0.02 1 158 136 136 ALA CB C 17.104 0.20 1 159 141 141 ALA HB H 1.728 0.02 1 160 141 141 ALA CB C 17.536 0.20 1 161 142 142 ALA HB H 1.192 0.02 1 162 142 142 ALA CB C 17.086 0.20 1 163 143 143 ALA CB C 17.397 0.20 1 164 145 145 VAL HG1 H 0.105 0.02 1 165 145 145 VAL HG2 H 0.217 0.02 1 166 145 145 VAL CG1 C 19.473 0.20 1 167 145 145 VAL CG2 C 18.388 0.20 1 168 147 147 LEU HD1 H 0.756 0.02 1 169 147 147 LEU HD2 H 0.013 0.02 1 170 147 147 LEU CD1 C 22.749 0.20 1 171 147 147 LEU CD2 C 26.260 0.20 1 172 150 150 VAL HG1 H 0.597 0.02 1 173 150 150 VAL HG2 H 0.662 0.02 1 174 150 150 VAL CG1 C 25.022 0.20 1 175 150 150 VAL CG2 C 18.023 0.20 1 176 152 152 ALA HB H 1.550 0.02 1 177 152 152 ALA CB C 24.473 0.20 1 178 153 153 MET HE H 1.990 0.02 1 179 153 153 MET CE C 16.338 0.20 1 180 155 155 VAL HG1 H 0.768 0.02 1 181 155 155 VAL HG2 H 0.750 0.02 1 182 155 155 VAL CG1 C 19.625 0.20 1 183 155 155 VAL CG2 C 22.068 0.20 1 184 161 161 LEU HD1 H 0.204 0.02 1 185 161 161 LEU HD2 H 0.296 0.02 1 186 161 161 LEU CD1 C 23.488 0.20 1 187 161 161 LEU CD2 C 22.457 0.20 1 188 166 166 MET HE H 1.676 0.02 1 189 166 166 MET CE C 18.677 0.20 1 190 168 168 THR HG2 H 0.736 0.02 1 191 168 168 THR CG2 C 20.874 0.20 1 192 171 171 MET HE H 1.634 0.02 1 193 171 171 MET CE C 17.042 0.20 1 194 173 173 VAL HG1 H 0.846 0.02 1 195 173 173 VAL HG2 H 0.819 0.02 1 196 173 173 VAL CG1 C 20.332 0.20 1 197 173 173 VAL CG2 C 21.389 0.20 1 198 175 175 VAL HG1 H 0.669 0.02 1 199 175 175 VAL HG2 H 1.003 0.02 1 200 175 175 VAL CG1 C 20.670 0.20 1 201 175 175 VAL CG2 C 23.167 0.20 1 202 179 179 ALA HB H 1.165 0.02 1 203 179 179 ALA CB C 17.688 0.20 1 204 182 182 VAL HG1 H 0.654 0.02 1 205 182 182 VAL HG2 H 0.814 0.02 1 206 182 182 VAL CG1 C 21.902 0.20 1 207 182 182 VAL CG2 C 23.298 0.20 1 208 185 185 LEU HD1 H 0.095 0.02 1 209 185 185 LEU HD2 H -1.191 0.02 1 210 185 185 LEU CD1 C 25.583 0.20 1 211 185 185 LEU CD2 C 17.266 0.20 1 stop_ save_