data_5914 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Methionine-Enkephalin in fast tumbling Bicelles/DMPG ; _BMRB_accession_number 5914 _BMRB_flat_file_name bmr5914.str _Entry_type original _Submission_date 2003-08-20 _Accession_date 2003-08-20 _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 Marcotte I. . . 2 Separovic F. . . 3 Auger M. . . 4 Gagne S. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5915 'methionine-enkephalin in zwitterionic fast tumbling bicelles' stop_ _Original_release_date 2004-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Multidimensional 1H NMR Investigation of the Conformation of Methionine-enkephalin in Fast-tumbling Bicelles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14990485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcotte I. . . 2 Separovic F. . . 3 Auger M. . . 4 Gagne S. M. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 86 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1587 _Page_last 1600 _Year 2004 _Details . loop_ _Keyword conformation Enkephalins 'isotropic bicelles' NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_MENK _Saveframe_category molecular_system _Mol_system_name Met-enkephalin _Abbreviation_common MENK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2-SH3 adapter protein drk' $Met-enkephalin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Met-enkephalin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Met-enkephalin _Abbreviation_common MENK _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 5 _Mol_residue_sequence YGGFM loop_ _Residue_seq_code _Residue_label 1 TYR 2 GLY 3 GLY 4 PHE 5 MET 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 _Tissue $Met-enkephalin Human 9606 Eukaryota Metazoa Homo sapiens 'central nervous system' 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 $Met-enkephalin 'chemically synthesized' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicell_solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Met-enkephalin 5.1 uM . '(DMPC+DMPG)/DHPC 0.5:1 DMPC/DMPG 9:1 Lipid/peptide 25:1' 10 '% w/v' . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details 'Varian Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.0 Rev 2001.117.12.48' loop_ _Task processing stop_ _Details 'Frank Delaglio' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Bruce A. Johnson' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details 'Axel T. Brunger' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_g-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name g-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name g-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 9 . mM pH 4.8 . n/a pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SH2-SH3 adapter protein drk' _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 TYR HA H 4.252 0.01 1 2 . 1 TYR HB3 H 3.136 0.01 1 3 . 1 TYR HB2 H 3.136 0.01 1 4 . 1 TYR HD1 H 7.166 0.01 3 5 . 1 TYR HE1 H 6.862 0.01 3 6 . 2 GLY H H 8.705 0.01 1 7 . 2 GLY HA3 H 3.856 0.01 2 8 . 2 GLY HA2 H 3.918 0.01 2 9 . 3 GLY H H 8.005 0.01 1 10 . 3 GLY HA3 H 3.825 0.01 2 11 . 3 GLY HA2 H 3.906 0.01 2 12 . 4 PHE H H 8.076 0.01 1 13 . 4 PHE HA H 4.653 0.01 1 14 . 4 PHE HB3 H 3.053 0.01 2 15 . 4 PHE HB2 H 3.170 0.01 2 16 . 4 PHE HD1 H 7.296 0.01 3 17 . 4 PHE HE1 H 7.340 0.01 3 18 . 4 PHE HZ H 7.254 0.01 1 19 . 5 MET H H 7.939 0.01 1 20 . 5 MET HA H 4.264 0.01 1 21 . 5 MET HB3 H 2.080 0.01 2 22 . 5 MET HB2 H 1.945 0.01 2 23 . 5 MET HG3 H 2.397 0.01 2 24 . 5 MET HG2 H 2.447 0.01 2 25 . 5 MET HE H 2.072 0.01 1 stop_ save_