data_1811 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformation of sarafotoxin-6b in aqueous solution determined by NMR spectroscopy and distance geometry ; _BMRB_accession_number 1811 _BMRB_flat_file_name bmr1811.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _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 Mills Robyn G. . 2 Atkins Annette R. . 3 Harvey Timothy S. . 4 Junius F. Keith . 5 Smith Ross . . 6 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Mills, Robyn G., Atkins, Annette R., Harvey, Timothy S., Junius, F. Keith, Smith, Ross, King, Glenn F., "Conformation of sarafotoxin-6b in aqueous solution determined by NMR spectroscopy and distance geometry," FEBS Lett. 282 (2), 247-252 (1991). ; _Citation_title ; Conformation of sarafotoxin-6b in aqueous solution determined by NMR spectroscopy and distance geometry ; _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 Mills Robyn G. . 2 Atkins Annette R. . 3 Harvey Timothy S. . 4 Junius F. Keith . 5 Smith Ross . . 6 King Glenn F. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 282 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 247 _Page_last 252 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_sarafotoxin-S6b _Saveframe_category molecular_system _Mol_system_name sarafotoxin-S6b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label sarafotoxin-S6b $sarafotoxin-S6b stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_sarafotoxin-S6b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sarafotoxin-S6b _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; CSCKDMTDKECLYFCHQDVI W ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 CYS 4 LYS 5 ASP 6 MET 7 THR 8 ASP 9 LYS 10 GLU 11 CYS 12 LEU 13 TYR 14 PHE 15 CYS 16 HIS 17 GLN 18 ASP 19 VAL 20 ILE 21 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1700 sarafotoxin-S6b 100.00 21 100.00 100.00 6.61e-06 PDB 1SRB "Conformational Studies On Srtb, A Non-Selective Endothelin Receptor Agonist, And On Irl 1620, An Etb Receptor Specific Agonist" 100.00 21 100.00 100.00 6.61e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $sarafotoxin-S6b 'Burrowing asp' 8600 Eukaryota Metazoa Atractapis engaddensis venom 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 $sarafotoxin-S6b '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_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one 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 3.1 . na temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TMS H . . ppm 0 . . . . . $entry_citation $entry_citation 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 sarafotoxin-S6b _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 CYS HA H 4.23 . 1 2 . 1 CYS HB2 H 3.34 . 2 3 . 1 CYS HB3 H 3.13 . 2 4 . 2 SER H H 8.94 . 1 5 . 2 SER HA H 4.74 . 1 6 . 2 SER HB2 H 3.87 . 1 7 . 2 SER HB3 H 3.87 . 1 8 . 3 CYS H H 8.78 . 1 9 . 3 CYS HA H 4.96 . 1 10 . 3 CYS HB2 H 3.4 . 2 11 . 3 CYS HB3 H 2.96 . 2 12 . 4 LYS H H 8.07 . 1 13 . 4 LYS HA H 4.15 . 1 14 . 4 LYS HB2 H 1.72 . 1 15 . 4 LYS HB3 H 1.72 . 1 16 . 4 LYS HG2 H 1.33 . 2 17 . 4 LYS HG3 H 1.4 . 2 18 . 4 LYS HE2 H 2.99 . 1 19 . 4 LYS HE3 H 2.99 . 1 20 . 5 ASP H H 8.86 . 1 21 . 5 ASP HA H 4.55 . 1 22 . 5 ASP HB2 H 2.89 . 2 23 . 5 ASP HB3 H 3.16 . 2 24 . 6 MET H H 7.92 . 1 25 . 6 MET HA H 4.1 . 1 26 . 6 MET HB2 H 1.88 . 2 27 . 6 MET HB3 H 2.2 . 2 28 . 6 MET HG2 H 2.5 . 2 29 . 6 MET HG3 H 2.43 . 2 30 . 7 THR H H 7.96 . 1 31 . 7 THR HA H 4.45 . 1 32 . 7 THR HB H 4.63 . 1 33 . 7 THR HG2 H 1.34 . 1 34 . 8 ASP H H 8.84 . 1 35 . 8 ASP HA H 4.45 . 1 36 . 8 ASP HB2 H 2.92 . 1 37 . 8 ASP HB3 H 2.92 . 1 38 . 9 LYS H H 8.44 . 1 39 . 9 LYS HA H 3.99 . 1 40 . 9 LYS HB2 H 1.77 . 2 41 . 9 LYS HB3 H 1.86 . 2 42 . 9 LYS HG2 H 1.41 . 2 43 . 9 LYS HG3 H 1.54 . 2 44 . 9 LYS HD2 H 1.7 . 1 45 . 9 LYS HD3 H 1.7 . 1 46 . 9 LYS HE2 H 3.01 . 1 47 . 9 LYS HE3 H 3.01 . 1 48 . 10 GLU H H 7.73 . 1 49 . 10 GLU HA H 4.16 . 1 50 . 10 GLU HB2 H 2.23 . 1 51 . 10 GLU HB3 H 2.23 . 1 52 . 10 GLU HG2 H 2.58 . 2 53 . 10 GLU HG3 H 2.64 . 2 54 . 11 CYS H H 8.53 . 1 55 . 11 CYS HA H 4.63 . 1 56 . 11 CYS HB2 H 3.19 . 1 57 . 11 CYS HB3 H 3.19 . 1 58 . 12 LEU H H 8.03 . 1 59 . 12 LEU HA H 4.03 . 1 60 . 12 LEU HB2 H 1.57 . 2 61 . 12 LEU HB3 H 1.77 . 2 62 . 12 LEU HG H 1.69 . 1 63 . 12 LEU HD1 H .83 . 2 64 . 12 LEU HD2 H .86 . 2 65 . 13 TYR H H 7.58 . 1 66 . 13 TYR HA H 4.25 . 1 67 . 13 TYR HB2 H 3 . 2 68 . 13 TYR HB3 H 3.06 . 2 69 . 13 TYR HD1 H 6.83 . 1 70 . 13 TYR HD2 H 6.83 . 1 71 . 13 TYR HE1 H 6.75 . 1 72 . 13 TYR HE2 H 6.75 . 1 73 . 14 PHE H H 8.58 . 1 74 . 14 PHE HA H 4.31 . 1 75 . 14 PHE HB2 H 3.09 . 2 76 . 14 PHE HB3 H 3.22 . 2 77 . 14 PHE HD1 H 7.37 . 1 78 . 14 PHE HD2 H 7.37 . 1 79 . 14 PHE HE1 H 7.5 . 1 80 . 14 PHE HE2 H 7.5 . 1 81 . 14 PHE HZ H 7.41 . 1 82 . 15 CYS H H 8.48 . 1 83 . 15 CYS HA H 4.77 . 1 84 . 15 CYS HB2 H 3.2 . 2 85 . 15 CYS HB3 H 2.91 . 2 86 . 16 HIS H H 7.89 . 1 87 . 16 HIS HA H 4.63 . 1 88 . 16 HIS HB2 H 3.34 . 2 89 . 16 HIS HB3 H 3.36 . 2 90 . 16 HIS HD2 H 7.23 . 1 91 . 16 HIS HE1 H 8.53 . 1 92 . 17 GLN H H 8.06 . 1 93 . 17 GLN HA H 4.32 . 1 94 . 17 GLN HB2 H 1.94 . 2 95 . 17 GLN HB3 H 2.1 . 2 96 . 17 GLN HG2 H 2.28 . 1 97 . 17 GLN HG3 H 2.28 . 1 98 . 18 ASP H H 8.35 . 1 99 . 18 ASP HA H 4.67 . 1 100 . 18 ASP HB2 H 2.74 . 2 101 . 18 ASP HB3 H 2.9 . 2 102 . 19 VAL H H 7.85 . 1 103 . 19 VAL HA H 4.04 . 1 104 . 19 VAL HB H 1.86 . 1 105 . 19 VAL HG1 H .77 . 2 106 . 19 VAL HG2 H .65 . 2 107 . 20 ILE H H 8 . 1 108 . 20 ILE HA H 4.16 . 1 109 . 20 ILE HB H 1.79 . 1 110 . 20 ILE HG12 H 1.1 . 2 111 . 20 ILE HG13 H 1.38 . 2 112 . 20 ILE HG2 H .83 . 1 113 . 20 ILE HD1 H .81 . 1 114 . 21 TRP H H 8.13 . 1 115 . 21 TRP HA H 4.71 . 1 116 . 21 TRP HB2 H 3.23 . 2 117 . 21 TRP HB3 H 3.37 . 2 118 . 21 TRP HD1 H 7.24 . 1 119 . 21 TRP HE1 H 10.03 . 1 120 . 21 TRP HE3 H 7.65 . 1 121 . 21 TRP HZ2 H 7.46 . 1 122 . 21 TRP HZ3 H 7.18 . 1 123 . 21 TRP HH2 H 7.22 . 1 stop_ save_