data_2263 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational Isomerism of Endothelin in Acidic Aqueous Media: A Quantitative NOESY Analysis ; _BMRB_accession_number 2263 _BMRB_flat_file_name bmr2263.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 Andersen Niels H. . 2 Chen Chinpan . . 3 Marschner Thomas M. . 4 Krystek Stanley R. Jr 5 Bassolino Donna A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 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 ; Andersen, Niels H., Chen, Chinpan, Marschner, Thomas M., Krystek, Stanley R. Jr., Bassolino, Donna A., "Conformational Isomerism of Endothelin in Acidic Aqueous Media: A Quantitative NOESY Analysis," Biochemistry 31 (5), 1280-1295 (1992). ; _Citation_title ; Conformational Isomerism of Endothelin in Acidic Aqueous Media: A Quantitative NOESY Analysis ; _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 Andersen Niels H. . 2 Chen Chinpan . . 3 Marschner Thomas M. . 4 Krystek Stanley R. Jr 5 Bassolino Donna A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1280 _Page_last 1295 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_system_endothelin _Saveframe_category molecular_system _Mol_system_name endothelin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label endothelin $endothelin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_endothelin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common endothelin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; CSCSSLMDKECVYFCHLDII W ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 CYS 4 SER 5 SER 6 LEU 7 MET 8 ASP 9 LYS 10 GLU 11 CYS 12 VAL 13 TYR 14 PHE 15 CYS 16 HIS 17 LEU 18 ASP 19 ILE 20 ILE 21 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 1503 endothelin 100.00 21 100.00 100.00 3.95e-05 BMRB 1728 endothelin 100.00 21 100.00 100.00 3.95e-05 BMRB 1867 endothelin 100.00 21 100.00 100.00 3.95e-05 BMRB 193 endothelin 100.00 21 100.00 100.00 3.95e-05 BMRB 194 endothelin 100.00 21 100.00 100.00 3.95e-05 BMRB 2262 endothelin 100.00 21 100.00 100.00 3.95e-05 PDB 1EDN "Human Endothelin-1" 100.00 21 100.00 100.00 3.95e-05 PDB 1EDP "Conformational Isomerism Of Endothelin In Acidic Aqueous Media: A Quantitative Noesy Analysis" 80.95 17 100.00 100.00 5.83e-02 PDB 1T7H "X-Ray Structure Of [lys(-2)-Arg(-1)-Des(17-21)]-Endothelin- 1 Peptide" 76.19 18 100.00 100.00 1.80e-01 PDB 1V6R "Solution Structure Of Endothelin-1 With Its C-Terminal Folding" 100.00 21 100.00 100.00 3.95e-05 DBJ BAA07830 "preproendothelin-1 [Mus musculus]" 100.00 202 100.00 100.00 7.86e-07 DBJ BAA11109 "preproendothelin-1 [Mus musculus domesticus]" 100.00 180 100.00 100.00 1.35e-06 DBJ BAB86360 "preproendothelin [Mus musculus]" 100.00 202 100.00 100.00 8.37e-07 DBJ BAC30702 "unnamed protein product [Mus musculus]" 100.00 202 100.00 100.00 8.37e-07 DBJ BAD02920 "preproendothelin-1 [Canis lupus familiaris]" 100.00 202 100.00 100.00 5.93e-07 EMBL CAA30296 "unnamed protein product [Sus scrofa]" 100.00 203 100.00 100.00 2.37e-06 EMBL CAA36954 "unnamed protein product [Bos taurus]" 100.00 202 100.00 100.00 1.16e-06 EMBL CAA37117 "unnamed protein product [Bos taurus]" 100.00 202 100.00 100.00 1.06e-06 EMBL CAA42555 "endothelin-1 [Oryctolagus cuniculus]" 100.00 202 100.00 100.00 7.46e-07 EMBL CAA68718 "unnamed protein product [Homo sapiens]" 100.00 212 100.00 100.00 2.33e-06 GB AAA41129 "endothelin-1 [Rattus norvegicus]" 100.00 202 100.00 100.00 8.29e-07 GB AAA52338 "endothelin-1, partial [Homo sapiens]" 100.00 51 100.00 100.00 4.41e-06 GB AAA52339 "endothelin-1 [Homo sapiens]" 100.00 212 100.00 100.00 2.33e-06 GB AAA52407 "endothelin prepropeptide [Homo sapiens]" 100.00 212 100.00 100.00 2.33e-06 GB AAA97608 "preproendothelin-1 [Mus musculus]" 100.00 202 100.00 100.00 8.37e-07 PRF 1405327A endothelin 100.00 203 100.00 100.00 2.37e-06 PRF 1904245A "endothelin 1" 100.00 202 100.00 100.00 1.16e-06 PRF 2206384A "prepro-endothelin 1" 100.00 202 100.00 100.00 8.37e-07 REF NP_001002956 "endothelin-1 precursor [Canis lupus familiaris]" 100.00 202 100.00 100.00 5.93e-07 REF NP_001009810 "endothelin-1 precursor [Ovis aries]" 100.00 202 100.00 100.00 8.03e-07 REF NP_001090567 "endothelin 1 precursor [Xenopus laevis]" 100.00 223 100.00 100.00 1.22e-06 REF NP_001095166 "endothelin-1 precursor [Oryctolagus cuniculus]" 100.00 202 100.00 100.00 7.46e-07 REF NP_001121271 "endothelin 1 precursor [Xenopus laevis]" 100.00 221 100.00 100.00 1.47e-06 SP P05305 "RecName: Full=Endothelin-1; AltName: Full=Preproendothelin-1; Short=PPET1; Contains: RecName: Full=Endothelin-1; Short=ET-1; Co" 100.00 212 100.00 100.00 2.33e-06 SP P09558 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Contains: RecName: Full=Big endothelin-1" 100.00 203 100.00 100.00 2.37e-06 SP P13206 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" 100.00 202 100.00 100.00 5.93e-07 SP P17322 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" 100.00 202 100.00 100.00 1.16e-06 SP P22387 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" 100.00 202 100.00 100.00 8.37e-07 TPG DAA16084 "TPA: endothelin-1 precursor [Bos taurus]" 100.00 202 100.00 100.00 1.16e-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 $endothelin Human 9606 Eukaryota Metazoa Homo sapiens 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 $endothelin '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 7 . na temperature 307 . 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 endothelin _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 3.91 . 1 2 . 1 CYS HB2 H 3.16 . 2 3 . 1 CYS HB3 H 3.03 . 2 4 . 3 CYS H H 8.18 . 1 5 . 3 CYS HA H 4.95 . 1 6 . 6 LEU H H 8.525 . 1 7 . 7 MET H H 8.05 . 1 8 . 8 ASP H H 7.405 . 1 9 . 8 ASP HB2 H 2.63 . 2 10 . 8 ASP HB3 H 3.09 . 2 11 . 9 LYS H H 8.18 . 1 12 . 10 GLU H H 8.44 . 1 13 . 11 CYS H H 7.72 . 1 14 . 11 CYS HA H 4.32 . 1 15 . 12 VAL H H 8.13 . 1 16 . 12 VAL HA H 3.62 . 1 17 . 13 TYR H H 7.83 . 1 18 . 14 PHE H H 8.01 . 1 19 . 14 PHE HB2 H 3.24 . 2 20 . 14 PHE HB3 H 3.15 . 2 21 . 15 CYS H H 8.35 . 1 22 . 15 CYS HB2 H 3.18 . 2 23 . 15 CYS HB3 H 2.99 . 2 24 . 16 HIS H H 7.96 . 1 25 . 16 HIS HA H 4.525 . 1 26 . 16 HIS HB2 H 3.18 . 2 27 . 16 HIS HB3 H 3.21 . 2 28 . 16 HIS HD2 H 7 . 1 29 . 16 HIS HE1 H 7.95 . 1 30 . 17 LEU H H 7.84 . 1 31 . 18 ASP H H 8.27 . 1 32 . 18 ASP HB2 H 2.56 . 2 33 . 18 ASP HB3 H 2.635 . 2 34 . 19 ILE H H 7.655 . 1 35 . 20 ILE H H 7.75 . 1 36 . 21 TRP H H 7.54 . 1 37 . 21 TRP HA H 4.49 . 1 38 . 21 TRP HB2 H 3.105 . 2 39 . 21 TRP HB3 H 3.28 . 2 stop_ save_