data_19414 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PaDsbA ; _BMRB_accession_number 19414 _BMRB_flat_file_name bmr19414.str _Entry_type original _Submission_date 2013-08-03 _Accession_date 2013-08-03 _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 Rimmer Kieran . . 2 Mohanty Biswaranjan . . 3 Scanlon Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 51 "13C chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19413 KpDsbA 19417 'PaDsbA apo form' stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs' _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 Rimmer Kieran . . 2 Mohanty Biswaranjan . . 3 Headey Stephen J. . 4 Vazirani Mansha . . 5 Shouldice Stephen R. . 6 Morton Craig . . 7 Martin Jennifer L. . 8 Simpson Jamie S. . 9 Scanlon Martin J. . stop_ _Journal_abbreviation 'PLOS One' _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 PaDsbA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PaDsbA $entity 3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE $entity_1YO 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 21152.434 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 190 _Mol_residue_sequence ; GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 GLY 2 4 ASP 3 5 ASP 4 6 TYR 5 7 THR 6 8 ALA 7 9 GLY 8 10 LYS 9 11 GLU 10 12 TYR 11 13 VAL 12 14 GLU 13 15 LEU 14 16 SER 15 17 SER 16 18 PRO 17 19 VAL 18 20 PRO 19 21 VAL 20 22 SER 21 23 GLN 22 24 PRO 23 25 GLY 24 26 LYS 25 27 ILE 26 28 GLU 27 29 VAL 28 30 VAL 29 31 GLU 30 32 LEU 31 33 PHE 32 34 TRP 33 35 TYR 34 36 GLY 35 37 CYS 36 38 PRO 37 39 HIS 38 40 CYS 39 41 TYR 40 42 ALA 41 43 PHE 42 44 GLU 43 45 PRO 44 46 THR 45 47 ILE 46 48 VAL 47 49 PRO 48 50 TRP 49 51 SER 50 52 GLU 51 53 LYS 52 54 LEU 53 55 PRO 54 56 ALA 55 57 ASP 56 58 VAL 57 59 HIS 58 60 PHE 59 61 VAL 60 62 ARG 61 63 LEU 62 64 PRO 63 65 ALA 64 66 LEU 65 67 PHE 66 68 GLY 67 69 GLY 68 70 ILE 69 71 TRP 70 72 ASN 71 73 VAL 72 74 HIS 73 75 GLY 74 76 GLN 75 77 MET 76 78 PHE 77 79 LEU 78 80 THR 79 81 LEU 80 82 GLU 81 83 SER 82 84 MET 83 85 GLY 84 86 VAL 85 87 GLU 86 88 HIS 87 89 ASP 88 90 VAL 89 91 HIS 90 92 ASN 91 93 ALA 92 94 VAL 93 95 PHE 94 96 GLU 95 97 ALA 96 98 ILE 97 99 HIS 98 100 LYS 99 101 GLU 100 102 HIS 101 103 LYS 102 104 LYS 103 105 LEU 104 106 ALA 105 107 THR 106 108 PRO 107 109 GLU 108 110 GLU 109 111 MET 110 112 ALA 111 113 ASP 112 114 PHE 113 115 LEU 114 116 ALA 115 117 GLY 116 118 LYS 117 119 GLY 118 120 VAL 119 121 ASP 120 122 LYS 121 123 GLU 122 124 LYS 123 125 PHE 124 126 LEU 125 127 SER 126 128 THR 127 129 TYR 128 130 ASN 129 131 SER 130 132 PHE 131 133 ALA 132 134 ILE 133 135 LYS 134 136 GLY 135 137 GLN 136 138 MET 137 139 GLU 138 140 LYS 139 141 ALA 140 142 LYS 141 143 LYS 142 144 LEU 143 145 ALA 144 146 MET 145 147 ALA 146 148 TYR 147 149 GLN 148 150 VAL 149 151 THR 150 152 GLY 151 153 VAL 152 154 PRO 153 155 THR 154 156 MET 155 157 VAL 156 158 VAL 157 159 ASN 158 160 GLY 159 161 LYS 160 162 TYR 161 163 ARG 162 164 PHE 163 165 ASP 164 166 ILE 165 167 GLY 166 168 SER 167 169 ALA 168 170 GLY 169 171 GLY 170 172 PRO 171 173 GLU 172 174 GLU 173 175 THR 174 176 LEU 175 177 LYS 176 178 LEU 177 179 ALA 178 180 ASP 179 181 TYR 180 182 LEU 181 183 ILE 182 184 GLU 183 185 LYS 184 186 GLU 185 187 ARG 186 188 ALA 187 189 ALA 188 190 ALA 189 191 LYS 190 192 LYS 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 BMRB 19417 entity 100.00 190 100.00 100.00 1.75e-136 PDB 2MBT "Nmr Study Of Padsba" 100.00 190 100.00 100.00 1.75e-136 PDB 2MBU "Padsba Plus Mips-0000851 (3-[(2-methylbenzyl)sulfanyl]-4h-1,2,4- Triazol-4-amine)" 100.00 190 100.00 100.00 1.75e-136 DBJ BAK93072 "thiol:disulfide interchange protein [Pseudomonas aeruginosa NCGM2.S1]" 100.00 211 99.47 99.47 1.30e-136 DBJ BAP25402 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.30e-136 DBJ BAP54200 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.30e-136 DBJ BAQ43440 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.80e-136 DBJ BAR70987 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa]" 100.00 211 99.47 99.47 1.30e-136 EMBL CAW30639 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa LESB58]" 100.00 211 99.47 99.47 1.30e-136 EMBL CCQ84537 "Periplasmic thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa 18A]" 100.00 211 99.47 99.47 1.30e-136 EMBL CDH74254 "Thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa MH38]" 100.00 211 99.47 99.47 1.30e-136 EMBL CDH80603 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa MH27]" 100.00 211 99.47 99.47 1.30e-136 EMBL CDI94111 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PA38182]" 100.00 211 99.47 99.47 1.30e-136 GB AAB41795 "DsbA [Pseudomonas aeruginosa PAO1]" 99.47 210 98.94 98.94 6.86e-135 GB AAD22452 "thiol:disulfide interchange protein DsbA precursor [Pseudomonas aeruginosa]" 99.47 210 98.94 98.94 6.86e-135 GB AAG08874 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PAO1]" 100.00 211 99.47 99.47 1.30e-136 GB AAT49872 "PA5489, partial [synthetic construct]" 99.47 212 99.47 99.47 2.87e-135 GB ABJ14875 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 211 99.47 99.47 1.30e-136 REF NP_254176 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PAO1]" 100.00 211 99.47 99.47 1.30e-136 REF WP_003096976 "MULTISPECIES: thiol:disulfide interchange protein DsbA [Pseudomonas]" 100.00 211 99.47 99.47 1.30e-136 REF WP_003155460 "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa]" 100.00 211 98.42 98.95 3.16e-135 REF WP_009316028 "MULTISPECIES: thiol:disulfide interchange protein [Pseudomonas]" 100.00 211 99.47 99.47 1.80e-136 REF WP_012078052 "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" 100.00 211 97.89 98.42 1.19e-134 SP P0C2B2 "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" 100.00 211 99.47 99.47 1.30e-136 SP Q02DM0 "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" 100.00 211 99.47 99.47 1.30e-136 stop_ save_ ############# # Ligands # ############# save_1YO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine _BMRB_code 1YO _PDB_code 1YO _Molecular_mass 220.294 _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 CAA CAA C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CAE CAE C . 0 . ? CAF CAF C . 0 . ? CAG CAG C . 0 . ? CAH CAH C . 0 . ? CAL CAL C . 0 . ? CAM CAM C . 0 . ? CAN CAN C . 0 . ? NAB NAB N . 0 . ? NAI NAI N . 0 . ? NAJ NAJ N . 0 . ? NAO NAO N . 0 . ? SAK SAK S . 0 . ? HAC HAC H . 0 . ? HAA HAA H . 0 . ? HAB HAB H . 0 . ? HAD HAD H . 0 . ? HAE HAE H . 0 . ? HAF HAF H . 0 . ? HAG HAG H . 0 . ? HAH HAH H . 0 . ? HAI HAI H . 0 . ? HAJ HAJ H . 0 . ? HAL HAL H . 0 . ? HAK HAK 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 SING NAB NAO ? ? SING NAO CAG ? ? SING NAO CAN ? ? SING SAK CAN ? ? SING SAK CAH ? ? DOUB CAG NAI ? ? SING CAA CAL ? ? DOUB CAN NAJ ? ? DOUB CAL CAE ? ? SING CAL CAM ? ? SING CAE CAC ? ? SING CAM CAH ? ? DOUB CAM CAF ? ? DOUB CAC CAD ? ? SING NAI NAJ ? ? SING CAF CAD ? ? SING CAA HAC ? ? SING CAA HAA ? ? SING CAA HAB ? ? SING CAC HAD ? ? SING CAD HAE ? ? SING CAE HAF ? ? SING CAF HAG ? ? SING CAG HAH ? ? SING CAH HAI ? ? SING CAH HAJ ? ? SING NAB HAL ? ? SING NAB HAK ? ? 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 $entity 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli K12 BL21(DE3)-Gold pET28a-PaDsbA 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 $entity 2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 7.4 . pH 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 internal direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal direct . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 PaDsbA _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 8 6 ALA HB H 1.336 0.020 1 2 8 6 ALA CB C 17.128 0.200 1 3 30 28 VAL HG1 H 0.724 0.020 1 4 30 28 VAL HG2 H 0.827 0.020 1 5 30 28 VAL CG1 C 21.570 0.200 1 6 30 28 VAL CG2 C 20.853 0.200 1 7 32 30 LEU HD1 H 0.823 0.020 1 8 32 30 LEU HD2 H 0.889 0.020 1 9 32 30 LEU CD1 C 27.040 0.200 1 10 32 30 LEU CD2 C 26.686 0.200 1 11 47 45 ILE HG2 H 0.543 0.020 1 12 47 45 ILE CG2 C 16.353 0.200 1 13 48 46 VAL HG1 H 0.442 0.020 1 14 48 46 VAL HG2 H 0.792 0.020 1 15 48 46 VAL CG1 C 20.041 0.200 1 16 48 46 VAL CG2 C 23.787 0.200 1 17 54 52 LEU HD1 H 0.291 0.020 1 18 54 52 LEU CD1 C 24.805 0.200 1 19 61 59 VAL HG1 H 0.815 0.020 1 20 61 59 VAL HG2 H 0.749 0.020 1 21 61 59 VAL CG1 C 20.748 0.200 1 22 61 59 VAL CG2 C 20.896 0.200 1 23 63 61 LEU HD1 H 0.896 0.020 1 24 63 61 LEU HD2 H 0.548 0.020 1 25 63 61 LEU CD1 C 26.099 0.200 1 26 63 61 LEU CD2 C 23.001 0.200 1 27 65 63 ALA HB H 0.536 0.020 1 28 65 63 ALA CB C 18.816 0.200 1 29 66 64 LEU HD1 H 1.085 0.020 1 30 66 64 LEU HD2 H 0.833 0.020 1 31 66 64 LEU CD1 C 28.837 0.200 1 32 66 64 LEU CD2 C 24.845 0.200 1 33 77 75 MET HE H 1.945 0.020 1 34 77 75 MET CE C 16.702 0.200 1 35 79 77 LEU HD1 H 0.979 0.020 1 36 79 77 LEU HD2 H 1.242 0.020 1 37 79 77 LEU CD1 C 26.178 0.200 1 38 79 77 LEU CD2 C 22.369 0.200 1 39 86 84 VAL HG2 H 0.575 0.020 1 40 86 84 VAL CG2 C 18.745 0.200 1 41 98 96 ILE HG2 H -0.034 0.020 1 42 98 96 ILE CG2 C 15.500 0.200 1 43 105 103 LEU HD1 H 0.187 0.020 1 44 105 103 LEU HD2 H 0.347 0.020 1 45 105 103 LEU CD1 C 26.198 0.200 1 46 105 103 LEU CD2 C 22.518 0.200 1 47 111 109 MET HE H 2.100 0.020 1 48 111 109 MET CE C 19.388 0.200 1 49 115 113 LEU HD1 H 0.020 0.020 1 50 115 113 LEU CD1 C 26.472 0.200 1 51 120 118 VAL HG1 H 0.762 0.020 1 52 120 118 VAL HG2 H 0.716 0.020 1 53 120 118 VAL CG1 C 20.994 0.200 1 54 120 118 VAL CG2 C 21.688 0.200 1 55 138 136 MET HE H 2.127 0.020 1 56 138 136 MET CE C 17.721 0.200 1 57 144 142 LEU HD1 H 0.426 0.020 1 58 144 142 LEU HD2 H 0.404 0.020 1 59 144 142 LEU CD1 C 26.109 0.200 1 60 144 142 LEU CD2 C 21.813 0.200 1 61 146 144 MET HE H 2.053 0.020 1 62 146 144 MET CE C 16.567 0.200 1 63 147 145 ALA HB H 1.329 0.020 1 64 147 145 ALA CB C 17.951 0.200 1 65 157 155 VAL HG1 H 0.407 0.020 1 66 157 155 VAL HG2 H 0.131 0.020 1 67 157 155 VAL CG1 C 20.031 0.200 1 68 157 155 VAL CG2 C 19.400 0.200 1 69 158 156 VAL HG1 H 1.047 0.020 1 70 158 156 VAL HG2 H 1.393 0.020 1 71 158 156 VAL CG1 C 20.335 0.200 1 72 158 156 VAL CG2 C 22.458 0.200 1 73 166 164 ILE HG2 H 0.462 0.020 1 74 166 164 ILE CG2 C 16.545 0.200 1 75 169 167 ALA HB H 1.494 0.020 1 76 169 167 ALA CB C 20.092 0.200 1 77 176 174 LEU HD1 H 0.348 0.020 1 78 176 174 LEU HD2 H -0.478 0.020 1 79 176 174 LEU CD1 C 25.601 0.200 1 80 176 174 LEU CD2 C 20.001 0.200 1 81 178 176 LEU HD1 H -0.294 0.020 1 82 178 176 LEU CD1 C 20.856 0.200 1 83 182 180 LEU HD1 H -0.177 0.020 1 84 182 180 LEU CD1 C 26.461 0.200 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE _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 1YO HAA H 2.371 0.020 1 2 1 1 1YO HAB H 2.371 0.020 1 3 1 1 1YO HAC H 2.371 0.020 1 4 1 1 1YO HAD H 7.192 0.020 4 5 1 1 1YO HAE H 7.138 0.020 4 6 1 1 1YO HAF H 7.028 0.020 1 7 1 1 1YO HAG H 7.192 0.020 4 8 1 1 1YO HAI H 4.284 0.020 2 9 1 1 1YO HAJ H 4.284 0.020 2 stop_ save_