data_7169 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Membrane interactions of dynorphins ; _BMRB_accession_number 7169 _BMRB_flat_file_name bmr7169.str _Entry_type original _Submission_date 2006-06-15 _Accession_date 2006-06-15 _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 Lind Jesper . . 2 Graslund Astrid . . 3 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-09 original author . stop_ _Original_release_date 2007-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Membrane Interactions of Dynorphins(,).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17176116 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lind Jesper . . 2 Graslund A. . . 3 Maler L. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15931 _Page_last 15940 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dynorphin B in Bicelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dynorphin B in Bicelles' $Dynorphin_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dynorphin_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DynB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence YGGFLRRQFKVVT loop_ _Residue_seq_code _Residue_label 1 TYR 2 GLY 3 GLY 4 PHE 5 LEU 6 ARG 7 ARG 8 GLN 9 PHE 10 LYS 11 VAL 12 VAL 13 THR 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 $Dynorphin_B 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 $Dynorphin_B 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details ; Size of Bicelles: q = 0.25 neutral bicelles ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dynorphin_B 1 mM . DHPC/DMPC/DMPG 250 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details ; Size of Bicelles: q = 0.25 charged bicelles ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dynorphin_B 1 mM . DHPC/DMPC/DMPG 250 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dynorphin_B 1 mM . 'Phosphate buffer' 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.7 0.2 pH temperature 300 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 DMPC H 1 protons ppm 0 internal direct . . . $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dynorphin B in Bicelles' _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 2 2 GLY H H 7.75 0.02 1 2 2 2 GLY HA2 H 4.17 0.02 2 3 2 2 GLY HA3 H 4.23 0.02 2 4 3 3 GLY H H 8.08 0.02 2 5 3 3 GLY HA2 H 3.89 0.02 2 6 3 3 GLY HA3 H 3.95 0.02 2 7 4 4 PHE H H 8.19 0.02 1 8 4 4 PHE HA H 4.56 0.02 1 9 5 5 LEU H H 8.11 0.02 1 10 5 5 LEU HA H 4.64 0.02 1 11 5 5 LEU HD1 H 1.58 0.02 2 12 6 6 ARG H H 8.08 0.02 1 13 6 6 ARG HA H 4.70 0.02 1 14 6 6 ARG HB2 H 1.88 0.02 2 15 6 6 ARG HB3 H 1.61 0.02 2 16 7 7 ARG H H 8.07 0.02 1 17 7 7 ARG HA H 4.34 0.02 1 18 7 7 ARG HB2 H 1.82 0.02 2 19 7 7 ARG HB3 H 1.68 0.02 2 20 8 8 GLN H H 8.19 0.02 1 21 8 8 GLN HA H 4.70 0.02 1 22 9 9 PHE H H 8.11 0.02 1 23 9 9 PHE HA H 4.25 0.02 1 24 9 9 PHE HB2 H 3.17 0.02 1 25 9 9 PHE HB3 H 3.00 0.02 1 26 10 10 LYS H H 8.07 0.02 1 27 10 10 LYS HA H 4.34 0.02 1 28 10 10 LYS HB2 H 1.76 0.02 1 29 10 10 LYS HB3 H 1.69 0.02 1 30 10 10 LYS HG2 H 1.37 0.02 2 31 11 11 VAL H H 8.17 0.02 1 32 11 11 VAL HA H 4.14 0.02 1 33 11 11 VAL HB H 2.08 0.02 1 34 11 11 VAL HG1 H 0.97 0.02 2 35 12 12 VAL H H 8.19 0.02 1 36 12 12 VAL HA H 4.25 0.02 1 37 12 12 VAL HB H 2.14 0.02 1 38 12 12 VAL HG1 H 0.96 0.02 2 39 13 13 THR H H 8.11 0.02 1 40 13 13 THR HA H 4.72 0.02 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_TOCSY stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dynorphin B in Bicelles' _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 2 2 GLY H H 7.75 0.02 1 2 2 2 GLY HA2 H 4.17 0.02 2 3 3 3 GLY H H 8.09 0.02 1 4 3 3 GLY HA2 H 3.92 0.02 2 5 4 4 PHE H H 8.22 0.02 1 6 4 4 PHE HA H 4.53 0.02 1 7 5 5 LEU H H 8.10 0.02 1 8 5 5 LEU HA H 4.62 0.02 1 9 6 6 ARG H H 8.05 0.02 1 10 6 6 ARG HA H 4.33 0.02 1 11 7 7 ARG H H 8.08 0.02 1 12 7 7 ARG HA H 4.23 0.02 1 13 8 8 GLN H H 8.22 0.02 1 14 8 8 GLN HA H 4.68 0.02 1 15 9 9 PHE H H 8.11 0.02 1 16 9 9 PHE HA H 4.20 0.02 1 17 10 10 LYS H H 8.07 0.02 1 18 10 10 LYS HA H 4.24 0.02 1 19 11 11 VAL H H 8.16 0.02 1 20 11 11 VAL HA H 4.13 0.02 1 21 12 12 VAL H H 8.18 0.02 1 22 12 12 VAL HA H 4.24 0.02 1 23 13 13 THR H H 8.09 0.02 1 24 13 13 THR HA H 4.70 0.02 1 stop_ save_ save_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dynorphin B in Bicelles' _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 2 2 GLY H H 8.50 0.02 1 2 2 2 GLY HA2 H 3.91 0.02 1 3 3 3 GLY H H 7.91 0.02 1 4 3 3 GLY HA2 H 3.87 0.02 1 5 4 4 PHE H H 8.18 0.02 1 6 4 4 PHE HA H 4.64 0.02 1 7 4 4 PHE HB2 H 3.12 0.02 1 8 4 4 PHE HB3 H 2.99 0.02 1 9 5 5 LEU H H 8.18 0.02 1 10 5 5 LEU HA H 4.64 0.02 1 11 5 5 LEU HD1 H 0.90 0.02 2 12 5 5 LEU HD2 H 0.85 0.02 2 13 6 6 ARG H H 8.20 0.02 1 14 6 6 ARG HA H 4.27 0.02 1 15 6 6 ARG HB2 H 1.88 0.02 1 16 6 6 ARG HB3 H 1.75 0.02 1 17 6 6 ARG HG2 H 1.63 0.02 1 18 6 6 ARG HG3 H 1.60 0.02 1 19 8 8 GLN H H 8.32 0.02 1 20 8 8 GLN HA H 4.30 0.02 1 21 8 8 GLN HB2 H 2.25 0.02 1 22 8 8 GLN HB3 H 2.01 0.02 1 23 8 8 GLN HG2 H 1.97 0.02 1 24 8 8 GLN HG3 H 1.90 0.02 1 25 9 9 PHE H H 8.06 0.02 1 26 9 9 PHE HA H 4.61 0.02 1 27 9 9 PHE HB2 H 3.02 0.02 1 28 9 9 PHE HB3 H 3.10 0.02 1 29 11 11 VAL H H 8.25 0.02 1 30 11 11 VAL HA H 4.23 0.02 1 31 11 11 VAL HB H 2.10 0.02 1 32 11 11 VAL HG1 H 0.95 0.02 1 33 12 12 VAL H H 8.16 0.02 1 34 12 12 VAL HA H 4.12 0.02 1 35 12 12 VAL HB H 2.04 0.02 1 36 12 12 VAL HG1 H 0.94 0.02 1 stop_ save_