data_20022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for metastin analog, s5a ; _BMRB_accession_number 20022 _BMRB_flat_file_name bmr20022.str _Entry_type original _Submission_date 2008-04-17 _Accession_date 2008-04-17 _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 'Jae il' Kim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 55 "coupling constants" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-14 original author . stop_ _Original_release_date 2011-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular interaction between kisspeptin decapeptide analogs and a lipid membrane' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19275876 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee 'Ju Yeon' . . 2 Moon 'Jung Sun' . . 3 Eu Young-Jae . . 4 Lee 'Chul Won' . . 5 Yang Sung-Tae . . 6 Lee 'Seung Kyu' . . 7 Jung 'Hyun Ho' . . 8 Kim 'Ha Hyung' . . 9 Rhim Hyewhon . . 10 Seong 'Jae Young' . . 11 Kim 'Jae Il' . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_volume 485 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 109 _Page_last 114 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'metastin analog' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'metastin analog' $GPCR_ligand_metastin_analog 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_GPCR_ligand_metastin_analog _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GPCR_ligand_metastin_analog _Molecular_mass . _Mol_thiol_state 'not present' _Details 'The peptide is amidated form.' ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence YNWNAFGLRFX loop_ _Residue_seq_code _Residue_label 1 TYR 2 ASN 3 TRP 4 ASN 5 ALA 6 PHE 7 GLY 8 LEU 9 ARG 10 PHE 11 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $GPCR_ligand_metastin_analog Human 9606 Eukaryota Metazoa Homo sapiens placenta 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 $GPCR_ligand_metastin_analog 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S5A _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GPCR_ligand_metastin_analog 1 mM . DPC 100 mM '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $S5A save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $S5A save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $S5A save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 3.5 . pH 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $S5A stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'metastin analog' _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 TYR HA H 3.955 0.02 1 2 1 1 TYR HB2 H 2.468 0.02 2 3 1 1 TYR HB3 H 2.616 0.02 2 4 1 1 TYR HD1 H 6.700 0.02 3 5 1 1 TYR HE1 H 6.646 0.02 3 6 2 2 ASN H H 8.347 0.02 1 7 2 2 ASN HA H 4.787 0.02 1 8 2 2 ASN HB2 H 2.626 0.02 2 9 2 2 ASN HB3 H 2.819 0.02 2 10 2 2 ASN HD21 H 6.885 0.02 2 11 2 2 ASN HD22 H 7.639 0.02 2 12 3 3 TRP H H 8.187 0.02 1 13 3 3 TRP HA H 4.490 0.02 1 14 3 3 TRP HB2 H 3.192 0.02 2 15 3 3 TRP HB3 H 3.398 0.02 2 16 3 3 TRP HD1 H 7.419 0.02 1 17 3 3 TRP HE3 H 7.487 0.02 1 18 3 3 TRP HH2 H 6.896 0.02 1 19 3 3 TRP HZ2 H 7.355 0.02 1 20 3 3 TRP HZ3 H 6.744 0.02 1 21 4 4 ASN H H 8.350 0.02 1 22 4 4 ASN HA H 4.611 0.02 1 23 4 4 ASN HB2 H 2.766 0.02 2 24 4 4 ASN HD21 H 7.629 0.02 2 25 4 4 ASN HD22 H 6.928 0.02 2 26 5 5 ALA H H 7.806 0.02 1 27 5 5 ALA HA H 4.060 0.02 1 28 5 5 ALA HB H 1.229 0.02 1 29 6 6 PHE H H 7.874 0.02 1 30 6 6 PHE HA H 4.398 0.02 1 31 6 6 PHE HB2 H 3.319 0.02 2 32 6 6 PHE HB3 H 3.191 0.02 2 33 6 6 PHE HD1 H 7.307 0.02 3 34 7 7 GLY H H 8.170 0.02 1 35 7 7 GLY HA2 H 3.785 0.02 2 36 7 7 GLY HA3 H 3.989 0.02 2 37 8 8 LEU H H 7.798 0.02 1 38 8 8 LEU HA H 4.224 0.02 1 39 8 8 LEU HB2 H 1.713 0.02 2 40 8 8 LEU HD1 H 0.924 0.02 2 41 8 8 LEU HD2 H 0.877 0.02 2 42 8 8 LEU HG H 1.431 0.02 1 43 9 9 ARG H H 7.971 0.02 1 44 9 9 ARG HA H 4.219 0.02 1 45 9 9 ARG HB2 H 1.608 0.02 2 46 9 9 ARG HD2 H 3.022 0.02 2 47 9 9 ARG HE H 7.356 0.02 1 48 9 9 ARG HG2 H 1.328 0.02 2 49 10 10 PHE H H 7.883 0.02 1 50 10 10 PHE HA H 4.526 0.02 1 51 10 10 PHE HB2 H 3.190 0.02 2 52 10 10 PHE HB3 H 2.832 0.02 2 53 10 10 PHE HD1 H 7.197 0.02 3 54 10 10 PHE HE1 H 7.441 0.02 3 55 10 10 PHE HZ H 7.100 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'metastin analog' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ASN H 2 ASN HA 13.75 . . 0.02 2 3JHNHA 3 TRP H 3 TRP HA 13.93 . . 0.02 3 3JHNHA 4 ASN H 4 ASN HA 13.75 . . 0.02 4 3JHNHA 5 ALA H 5 ALA HA 14.04 . . 0.02 5 3JHNHA 6 PHE H 6 PHE HA 13.75 . . 0.02 6 3JHNHA 7 GLY H 7 GLY HA 13.64 . . 0.02 7 3JHNHA 8 LEU H 8 LEU HA 13.69 . . 0.02 8 3JHNHA 9 ARG H 9 ARG HA 13.77 . . 0.02 9 3JHNHA 10 PHE H 10 PHE HA 13.75 . . 0.02 stop_ save_