data_1655 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Determination of the structure of [Nle7]-endothelin by 1H NMR ; _BMRB_accession_number 1655 _BMRB_flat_file_name bmr1655.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 Aumelas Andre . . 2 Chiche Laurent . . 3 Mahe Eve . . 4 Le-Nguyen Dung . . 5 Sizun Philippe . . 6 Berthault Patrick . . 7 Perly Bruno . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 update BMRB 'Complete natural source information' 2008-08-11 update BMRB 'Updating non-standard residue' 2008-07-11 update BMRB 'Updating non-standard residue' 2006-09-22 update BMRB 'Updated non-standard residue nomenclature' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 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 ; Aumelas, Andre, Chiche, Laurent, Mahe, Eve, Le-Nguyen, Dung, Sizun, Philippe, Berthault, Patrick, Perly, Bruno, "Determination of the structure of [Nle7]-endothelin by 1H NMR," Int. J. Pept. Protein Res. 37, 315-324 (1991). ; _Citation_title 'Determination of the structure of [Nle7]-endothelin by 1H NMR' _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 Aumelas Andre . . 2 Chiche Laurent . . 3 Mahe Eve . . 4 Le-Nguyen Dung . . 5 Sizun Philippe . . 6 Berthault Patrick . . 7 Perly Bruno . . stop_ _Journal_abbreviation 'Int. J. Pept. Protein Res.' _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 315 _Page_last 324 _Year 1991 _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 _Name_variant [Nle7]-endothelin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; CSCSSLXDKECVYFCHLDII W ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 CYS 4 SER 5 SER 6 LEU 7 NLE 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 2015-11-11 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 1654 endothelin 100.00 21 100.00 100.00 4.96e-04 GB ETE62441 "Endothelin-1, partial [Ophiophagus hannah]" 66.67 157 100.00 100.00 7.00e-01 GB KFV49258 "Endothelin-1, partial [Gavia stellata]" 57.14 149 100.00 100.00 9.41e+00 REF XP_006138832 "PREDICTED: endothelin-1 [Pelodiscus sinensis]" 66.67 157 100.00 100.00 4.28e-01 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? 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 3.9 . pH temperature 298 . 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 TSP 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 4.25 . 1 2 . 2 SER H H 8.58 . 1 3 . 2 SER HA H 4.61 . 1 4 . 2 SER HB2 H 3.76 . 2 5 . 2 SER HB3 H 3.8 . 2 6 . 3 CYS H H 7.86 . 1 7 . 3 CYS HA H 4.86 . 1 8 . 3 CYS HB2 H 2.63 . 2 9 . 3 CYS HB3 H 3.19 . 2 10 . 4 SER H H 8.64 . 1 11 . 4 SER HA H 4.26 . 1 12 . 4 SER HB2 H 3.82 . 2 13 . 4 SER HB3 H 3.9 . 2 14 . 5 SER H H 7.63 . 1 15 . 5 SER HA H 4.46 . 1 16 . 5 SER HB2 H 3.65 . 2 17 . 5 SER HB3 H 3.9 . 2 18 . 6 LEU H H 8.23 . 1 19 . 6 LEU HA H 4.06 . 1 20 . 6 LEU HB2 H 1.6 . 1 21 . 6 LEU HB3 H 1.6 . 1 22 . 7 NLE H H 7.75 . 1 23 . 7 NLE HA H 4.11 . 1 24 . 7 NLE HB2 H 1.87 . 2 25 . 7 NLE HB3 H 1.59 . 2 26 . 7 NLE HG2 H 1.23 . 1 27 . 7 NLE HG3 H 1.23 . 1 28 . 7 NLE HD2 H 1.23 . 1 29 . 7 NLE HD3 H 1.23 . 1 30 . 7 NLE HE1 H .87 . 1 31 . 7 NLE HE2 H .87 . 1 32 . 7 NLE HE3 H .87 . 1 33 . 8 ASP H H 7.35 . 1 34 . 8 ASP HA H 4.65 . 1 35 . 8 ASP HB2 H 3.15 . 2 36 . 8 ASP HB3 H 2.74 . 2 37 . 9 LYS H H 8.11 . 1 38 . 9 LYS HA H 3.85 . 1 39 . 9 LYS HB2 H 1.8 . 1 40 . 9 LYS HB3 H 1.8 . 1 41 . 9 LYS HD2 H 1.64 . 1 42 . 9 LYS HD3 H 1.64 . 1 43 . 9 LYS HE2 H 3.93 . 1 44 . 9 LYS HE3 H 3.93 . 1 45 . 10 GLU H H 8.19 . 1 46 . 10 GLU HA H 4.11 . 1 47 . 10 GLU HB2 H 2.11 . 1 48 . 10 GLU HB3 H 2.11 . 1 49 . 10 GLU HG2 H 2.48 . 1 50 . 10 GLU HG3 H 2.48 . 1 51 . 11 CYS H H 7.57 . 1 52 . 11 CYS HA H 4.25 . 1 53 . 12 VAL H H 7.97 . 1 54 . 12 VAL HA H 3.52 . 1 55 . 12 VAL HB H 2 . 1 56 . 12 VAL HG1 H .81 . 2 57 . 12 VAL HG2 H .94 . 2 58 . 13 TYR H H 7.82 . 1 59 . 13 TYR HA H 4.16 . 1 60 . 13 TYR HB2 H 2.94 . 1 61 . 13 TYR HB3 H 2.94 . 1 62 . 13 TYR HD1 H 6.81 . 1 63 . 13 TYR HD2 H 6.81 . 1 64 . 13 TYR HE1 H 6.64 . 1 65 . 13 TYR HE2 H 6.64 . 1 66 . 14 PHE H H 8.11 . 1 67 . 14 PHE HA H 4.2 . 1 68 . 14 PHE HB2 H 3.21 . 2 69 . 14 PHE HB3 H 3.16 . 2 70 . 15 CYS H H 8.49 . 1 71 . 15 CYS HA H 4.51 . 1 72 . 15 CYS HB2 H 3.01 . 2 73 . 15 CYS HB3 H 3.15 . 2 74 . 16 HIS H H 7.88 . 1 75 . 16 HIS HA H 4.44 . 1 76 . 16 HIS HB2 H 3.34 . 2 77 . 16 HIS HB3 H 3.19 . 2 78 . 16 HIS HD2 H 7.24 . 1 79 . 16 HIS HE1 H 8.45 . 1 80 . 17 LEU H H 7.71 . 1 81 . 17 LEU HA H 4.13 . 1 82 . 17 LEU HB2 H 1.6 . 1 83 . 17 LEU HB3 H 1.6 . 1 84 . 18 ASP H H 7.97 . 1 85 . 18 ASP HA H 4.44 . 1 86 . 18 ASP HB2 H 6.6 . 2 87 . 18 ASP HB3 H 2.67 . 2 88 . 19 ILE H H 7.49 . 1 89 . 19 ILE HA H 4.06 . 1 90 . 19 ILE HB H 1.75 . 1 91 . 19 ILE HG12 H 1.04 . 2 92 . 19 ILE HG13 H 1.31 . 2 93 . 20 ILE H H 7.53 . 1 94 . 20 ILE HA H 4.09 . 1 95 . 20 ILE HB H 1.75 . 1 96 . 20 ILE HG12 H 1.01 . 2 97 . 20 ILE HG13 H 1.31 . 2 98 . 21 TRP H H 7.63 . 1 99 . 21 TRP HA H 4.57 . 1 100 . 21 TRP HB2 H 3.28 . 2 101 . 21 TRP HB3 H 3.16 . 2 102 . 21 TRP HE1 H 9.92 . 1 stop_ save_