data_19140 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynorphin A R6W ; _BMRB_accession_number 19140 _BMRB_flat_file_name bmr19140.str _Entry_type original _Submission_date 2013-04-04 _Accession_date 2013-04-04 _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 Bjorneras Johannes . . 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" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-07 update BMRB 'update entry citation' 2013-05-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19141 'Dynorphin A, L5S' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Membrane interaction of disease-related dynorphin a variants.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23705820 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bjorneras Johannes . . 2 Graslund Astrid . . 3 Maler Lena . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 52 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4157 _Page_last 4167 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name R6W-DynA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label R6W-DynA $R6W-DynA stop_ _System_molecular_weight 2177 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_R6W-DynA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R6W-DynA _Molecular_mass 2177 _Mol_thiol_state 'not present' loop_ _Biological_function neuropeptide stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence YGGFLWRIRPKLKWDNQ loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 GLY 3 3 GLY 4 4 PHE 5 5 LEU 6 6 TRP 7 7 ARG 8 8 ILE 9 9 ARG 10 10 PRO 11 11 LYS 12 12 LEU 13 13 LYS 14 14 TRP 15 15 ASP 16 16 ASN 17 17 GLN 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 $R6W-DynA 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 $R6W-DynA 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R6W-DynA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R6W-DynA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DMPC 35 mM [U-2H] DHPC 115 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R6W-DynA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DMPG 7 mM [U-2H] DMPC 28 mM [U-2H] DHPC 115 mM [U-2H] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 5.7 . pH pressure 1 . atm 'ionic strength' 0.2 . M 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 water H 1 protons ppm 4.7 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R6W-DynA _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 3 3 GLY H H 7.910 0.02 1 2 3 3 GLY HA2 H 3.875 0.02 2 3 4 4 PHE H H 8.063 0.02 1 4 4 4 PHE HA H 4.513 0.02 1 5 4 4 PHE HB2 H 2.913 0.02 2 6 5 5 LEU H H 8.083 0.02 1 7 5 5 LEU HA H 4.227 0.02 1 8 5 5 LEU HB2 H 1.471 0.02 2 9 6 6 TRP H H 7.756 0.02 1 10 6 6 TRP HA H 4.614 0.02 1 11 6 6 TRP HB2 H 3.289 0.02 2 12 6 6 TRP HB3 H 3.256 0.02 2 13 7 7 ARG H H 7.882 0.02 1 14 7 7 ARG HA H 4.236 0.02 1 15 7 7 ARG HB2 H 1.746 0.02 2 16 7 7 ARG HB3 H 1.611 0.02 2 17 8 8 ILE H H 7.879 0.02 1 18 8 8 ILE HA H 4.135 0.02 1 19 8 8 ILE HB H 1.846 0.02 1 20 8 8 ILE HG12 H 1.178 0.02 2 21 8 8 ILE HG13 H 0.892 0.02 2 22 9 9 ARG H H 8.224 0.02 1 23 9 9 ARG HA H 4.556 0.02 1 24 9 9 ARG HB2 H 1.831 0.02 2 25 9 9 ARG HB3 H 1.728 0.02 2 26 9 9 ARG HG2 H 1.639 0.02 2 27 10 10 PRO HA H 4.392 0.02 1 28 11 11 LYS H H 8.263 0.02 1 29 11 11 LYS HA H 4.251 0.02 1 30 11 11 LYS HB2 H 1.799 0.02 2 31 11 11 LYS HB3 H 1.716 0.02 2 32 12 12 LEU H H 8.169 0.02 1 33 12 12 LEU HA H 4.322 0.02 1 34 12 12 LEU HB2 H 1.566 0.02 2 35 12 12 LEU HB3 H 1.411 0.02 2 36 13 13 LYS H H 8.109 0.02 1 37 13 13 LYS HA H 4.242 0.02 1 38 13 13 LYS HB2 H 1.684 0.02 2 39 13 13 LYS HG2 H 1.292 0.02 2 40 14 14 TRP H H 8.000 0.02 1 41 14 14 TRP HA H 4.747 0.02 1 42 14 14 TRP HB2 H 3.353 0.02 2 43 14 14 TRP HB3 H 3.241 0.02 2 44 15 15 ASP H H 8.097 0.02 1 45 15 15 ASP HA H 4.589 0.02 1 46 15 15 ASP HB2 H 2.561 0.02 2 47 16 16 ASN H H 8.168 0.02 1 48 16 16 ASN HA H 4.646 0.02 1 49 16 16 ASN HB2 H 2.835 0.02 2 50 16 16 ASN HB3 H 2.724 0.02 2 51 17 17 GLN H H 7.838 0.02 1 52 17 17 GLN HA H 4.164 0.02 1 53 17 17 GLN HB2 H 2.131 0.02 2 54 17 17 GLN HB3 H 1.943 0.02 2 55 17 17 GLN HG2 H 2.287 0.02 2 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R6W-DynA _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 3 3 GLY H H 8.063 0.02 1 2 3 3 GLY HA2 H 3.930 0.02 2 3 4 4 PHE H H 8.306 0.02 1 4 4 4 PHE HA H 4.509 0.02 1 5 5 5 LEU H H 8.072 0.02 1 6 5 5 LEU HA H 3.944 0.02 1 7 5 5 LEU HB2 H 1.529 0.02 2 8 5 5 LEU HG H 1.365 0.02 1 9 6 6 TRP H H 7.660 0.02 1 10 6 6 TRP HA H 4.538 0.02 1 11 7 7 ARG H H 7.818 0.02 1 12 7 7 ARG HA H 4.202 0.02 1 13 7 7 ARG HB2 H 1.833 0.02 2 14 7 7 ARG HB3 H 1.724 0.02 2 15 8 8 ILE H H 7.664 0.02 1 16 8 8 ILE HA H 4.184 0.02 1 17 8 8 ILE HB H 1.896 0.02 1 18 9 9 ARG H H 7.987 0.02 1 19 9 9 ARG HA H 4.503 0.02 1 20 9 9 ARG HB2 H 1.795 0.02 2 21 10 10 PRO HA H 4.466 0.02 1 22 11 11 LYS H H 8.149 0.02 1 23 11 11 LYS HA H 4.281 0.02 1 24 11 11 LYS HB2 H 1.774 0.02 2 25 12 12 LEU H H 8.025 0.02 1 26 12 12 LEU HA H 4.390 0.02 1 27 12 12 LEU HB2 H 1.606 0.02 2 28 13 13 LYS H H 7.937 0.02 1 29 13 13 LYS HA H 4.383 0.02 1 30 13 13 LYS HB2 H 1.797 0.02 2 31 13 13 LYS HB3 H 1.715 0.02 2 32 14 14 TRP H H 8.183 0.02 1 33 14 14 TRP HA H 4.750 0.02 1 34 14 14 TRP HB2 H 3.364 0.02 2 35 14 14 TRP HB3 H 3.176 0.02 2 36 15 15 ASP H H 8.195 0.02 1 37 15 15 ASP HA H 4.644 0.02 1 38 15 15 ASP HB2 H 2.626 0.02 2 39 16 16 ASN H H 8.264 0.02 1 40 16 16 ASN HA H 4.732 0.02 1 41 16 16 ASN HB2 H 2.853 0.02 2 42 16 16 ASN HB3 H 2.738 0.02 2 43 17 17 GLN H H 7.879 0.02 1 44 17 17 GLN HA H 4.170 0.02 1 45 17 17 GLN HB2 H 2.146 0.02 2 46 17 17 GLN HB3 H 1.963 0.02 2 47 17 17 GLN HG2 H 2.312 0.02 2 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R6W-DynA _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 HA2 H 3.817 0.02 2 2 3 3 GLY H H 8.001 0.02 1 3 3 3 GLY HA2 H 3.913 0.02 2 4 4 4 PHE H H 8.220 0.02 1 5 4 4 PHE HA H 4.620 0.02 1 6 5 5 LEU H H 8.319 0.02 1 7 5 5 LEU HA H 4.387 0.02 1 8 6 6 TRP H H 8.190 0.02 1 9 6 6 TRP HA H 4.300 0.02 1 10 7 7 ARG H H 8.205 0.02 1 11 7 7 ARG HA H 4.394 0.02 1 12 8 8 ILE H H 8.004 0.02 1 13 8 8 ILE HA H 4.193 0.02 1 14 9 9 ARG H H 8.239 0.02 1 15 9 9 ARG HA H 4.603 0.02 1 16 10 10 PRO HA H 4.491 0.02 1 17 11 11 LYS H H 8.239 0.02 1 18 11 11 LYS HA H 4.295 0.02 1 19 12 12 LEU H H 8.159 0.02 1 20 12 12 LEU HA H 4.369 0.02 1 21 13 13 LYS H H 8.026 0.02 1 22 13 13 LYS HA H 4.290 0.02 1 23 14 14 TRP H H 8.097 0.02 1 24 14 14 TRP HA H 4.744 0.02 1 25 14 14 TRP HB2 H 3.368 0.02 2 26 14 14 TRP HB3 H 3.219 0.02 2 27 15 15 ASP H H 8.144 0.02 1 28 15 15 ASP HA H 4.626 0.02 1 29 15 15 ASP HB2 H 2.597 0.02 2 30 16 16 ASN H H 8.250 0.02 1 31 16 16 ASN HA H 4.679 0.02 1 32 16 16 ASN HB2 H 2.848 0.02 2 33 16 16 ASN HB3 H 2.731 0.02 2 34 17 17 GLN H H 7.868 0.02 1 35 17 17 GLN HA H 4.168 0.02 1 stop_ save_