data_139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Toxic Domain of the Escherichia coli Heat-Stable Enterotoxin ST I ; _BMRB_accession_number 139 _BMRB_flat_file_name bmr139.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Gariepy Jean . . 2 Lane Andrew . . 3 Prigent Yann . . 4 Wilbur David . . 5 Robien Wolfgang . . 6 Schoolnik Gary K. . 7 Jardetzky Oleg . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Gariepy, Jean, Lane, Andrew, Prigent, Yann, Wilbur, David, Robien, Wolfgang, Schoolnik, Gary K., Jardetzky, Oleg, "Structure of the Toxic Domain of the Escherichia coli Heat-Stable Enterotoxin ST I," Biochemistry 25, 7854-7866 (1986). ; _Citation_title ; Structure of the Toxic Domain of the Escherichia coli Heat-Stable Enterotoxin ST I ; _Citation_status published _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 Gariepy Jean . . 2 Lane Andrew . . 3 Prigent Yann . . 4 Wilbur David . . 5 Robien Wolfgang . . 6 Schoolnik Gary K. . 7 Jardetzky Oleg . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 25 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7854 _Page_last 7866 _Year 1986 _Details . save_ ################################## # Molecular system description # ################################## save_system_enterotoxin _Saveframe_category molecular_system _Mol_system_name enterotoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label enterotoxin $enterotoxin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_enterotoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common enterotoxin _Name_variant 'ST I,toxic domain' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence XXXXXXXELCCNPACTGCY loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 X 6 X 7 X 8 GLU 9 LEU 10 CYS 11 CYS 12 ASN 13 PRO 14 ALA 15 CYS 16 THR 17 GLY 18 CYS 19 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 $enterotoxin . . . . Escherichia coli generic 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 $enterotoxin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . na temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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 DSS H . . ppm 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name enterotoxin _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 GLU HA H 4.27 . 1 2 . 8 GLU HB2 H 2.07 . 1 3 . 8 GLU HB3 H 2.07 . 1 4 . 8 GLU HG2 H 2.72 . 2 5 . 8 GLU HG3 H 2.42 . 2 6 . 9 LEU HA H 4.62 . 1 7 . 9 LEU HB2 H 1.81 . 2 8 . 9 LEU HB3 H 1.69 . 2 9 . 9 LEU HG H 1.52 . 1 10 . 9 LEU HD1 H .93 . 2 11 . 9 LEU HD2 H .86 . 2 12 . 10 CYS H H 6.92 . 1 13 . 11 CYS H H 7.69 . 1 14 . 12 ASN H H 7.13 . 1 15 . 12 ASN HA H 5.2 . 1 16 . 12 ASN HB2 H 2.8 . 2 17 . 12 ASN HB3 H 2.73 . 2 18 . 13 PRO HA H 4.3 . 1 19 . 13 PRO HB2 H 2.3 . 1 20 . 13 PRO HB3 H 2.3 . 1 21 . 13 PRO HG2 H 1.95 . 1 22 . 13 PRO HG3 H 1.95 . 1 23 . 13 PRO HD2 H 3.65 . 1 24 . 13 PRO HD3 H 3.65 . 1 25 . 14 ALA H H 8.47 . 1 26 . 14 ALA HA H 4.35 . 1 27 . 14 ALA HB H 1.4 . 1 28 . 15 CYS H H 7.71 . 1 29 . 15 CYS HA H 4.6 . 1 30 . 15 CYS HB2 H 3.48 . 2 31 . 15 CYS HB3 H 3.2 . 2 32 . 16 THR H H 8.57 . 1 33 . 16 THR HA H 4.05 . 1 34 . 16 THR HB H 4.07 . 1 35 . 16 THR HG2 H 1.27 . 1 36 . 17 GLY H H 8.9 . 1 37 . 17 GLY HA2 H 3.75 . 2 38 . 17 GLY HA3 H 4.1 . 2 39 . 18 CYS H H 7.51 . 1 40 . 18 CYS HA H 4.7 . 1 41 . 18 CYS HB2 H 2.9 . 1 42 . 18 CYS HB3 H 2.9 . 1 43 . 19 TYR H H 7.81 . 1 44 . 19 TYR HA H 4.5 . 1 45 . 19 TYR HB2 H 3.15 . 2 46 . 19 TYR HB3 H 2.9 . 2 47 . 19 TYR HD1 H 6.85 . 1 48 . 19 TYR HD2 H 6.85 . 1 49 . 19 TYR HE1 H 7.15 . 1 50 . 19 TYR HE2 H 7.15 . 1 stop_ save_