data_19141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynorphin A L5S ; _BMRB_accession_number 19141 _BMRB_flat_file_name bmr19141.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" 126 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 19140 'Dynorphin A, R6W' 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 'Dynorphin A, L5S' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L5S-DynA $L5S-DynA stop_ _System_molecular_weight 2121 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_L5S-DynA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L5S-DynA _Molecular_mass 2121 _Mol_thiol_state 'not present' loop_ _Biological_function neuropeptide stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence YGGFSRRIRPKLKWDNQ loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 GLY 3 3 GLY 4 4 PHE 5 5 SER 6 6 ARG 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 $L5S-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 $L5S-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 $L5S-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 $L5S-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 $L5S-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 L5S-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 8.008 0.02 1 2 3 3 GLY HA2 H 3.912 0.02 2 3 4 4 PHE H H 8.133 0.02 1 4 4 4 PHE HA H 4.683 0.02 1 5 4 4 PHE HB2 H 3.078 0.02 2 6 4 4 PHE HB3 H 3.196 0.02 2 7 5 5 SER H H 8.255 0.02 1 8 5 5 SER HA H 4.444 0.02 1 9 5 5 SER HB2 H 3.860 0.02 2 10 7 7 ARG H H 8.273 0.02 1 11 7 7 ARG HA H 4.354 0.02 1 12 7 7 ARG HB2 H 1.790 0.02 2 13 7 7 ARG HG2 H 1.638 0.02 2 14 8 8 ILE H H 8.144 0.02 1 15 8 8 ILE HA H 4.197 0.02 1 16 8 8 ILE HB H 1.870 0.02 1 17 9 9 ARG H H 8.361 0.02 1 18 9 9 ARG HA H 4.663 0.02 1 19 9 9 ARG HB2 H 1.873 0.02 2 20 9 9 ARG HB3 H 1.768 0.02 2 21 10 10 PRO HA H 4.431 0.02 1 22 11 11 LYS H H 8.308 0.02 1 23 11 11 LYS HA H 4.277 0.02 1 24 11 11 LYS HB2 H 1.781 0.02 2 25 12 12 LEU H H 8.196 0.02 1 26 12 12 LEU HA H 4.345 0.02 1 27 12 12 LEU HB2 H 1.585 0.02 2 28 12 12 LEU HB3 H 1.425 0.02 2 29 13 13 LYS H H 8.107 0.02 1 30 13 13 LYS HA H 4.247 0.02 1 31 13 13 LYS HB2 H 1.696 0.02 2 32 14 14 TRP H H 7.992 0.02 1 33 14 14 TRP HA H 4.748 0.02 1 34 14 14 TRP HB2 H 3.371 0.02 2 35 14 14 TRP HB3 H 3.266 0.02 2 36 15 15 ASP H H 8.100 0.02 1 37 15 15 ASP HA H 4.610 0.02 1 38 15 15 ASP HB2 H 2.579 0.02 2 39 16 16 ASN H H 8.181 0.02 1 40 16 16 ASN HA H 4.670 0.02 1 41 16 16 ASN HB2 H 2.742 0.02 2 42 16 16 ASN HB3 H 2.852 0.02 2 43 17 17 GLN H H 7.850 0.02 1 44 17 17 GLN HA H 4.188 0.02 1 45 17 17 GLN HB2 H 2.147 0.02 2 46 17 17 GLN HB3 H 1.958 0.02 2 47 17 17 GLN HG2 H 2.305 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 L5S-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 8.016 0.02 1 2 3 3 GLY HA2 H 3.910 0.02 2 3 4 4 PHE H H 8.185 0.02 1 4 4 4 PHE HA H 4.643 0.02 1 5 4 4 PHE HB2 H 3.176 0.02 2 6 4 4 PHE HB3 H 3.084 0.02 2 7 5 5 SER H H 8.293 0.02 1 8 5 5 SER HA H 4.401 0.02 1 9 5 5 SER HB2 H 3.899 0.02 2 10 5 5 SER HB3 H 3.857 0.02 2 11 7 7 ARG H H 8.217 0.02 1 12 7 7 ARG HA H 4.375 0.02 1 13 7 7 ARG HB2 H 1.786 0.02 2 14 8 8 ILE H H 8.058 0.02 1 15 8 8 ILE HA H 4.195 0.02 1 16 8 8 ILE HB H 1.868 0.02 1 17 9 9 ARG H H 8.289 0.02 1 18 9 9 ARG HA H 4.620 0.02 1 19 9 9 ARG HB2 H 1.886 0.02 2 20 9 9 ARG HB3 H 1.772 0.02 2 21 10 10 PRO HA H 4.443 0.02 1 22 11 11 LYS H H 8.266 0.02 1 23 11 11 LYS HA H 4.283 0.02 1 24 11 11 LYS HB2 H 1.792 0.02 2 25 12 12 LEU H H 8.053 0.02 1 26 12 12 LEU HA H 4.276 0.02 1 27 12 12 LEU HB2 H 1.718 0.02 2 28 13 13 LYS H H 8.175 0.02 1 29 13 13 LYS HA H 4.380 0.02 1 30 13 13 LYS HB2 H 1.581 0.02 2 31 13 13 LYS HB3 H 1.417 0.02 2 32 14 14 TRP H H 8.063 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 15 15 ASP H H 8.122 0.02 1 36 15 15 ASP HA H 4.617 0.02 1 37 15 15 ASP HB2 H 2.596 0.02 2 38 16 16 ASN H H 8.229 0.02 1 39 16 16 ASN HA H 4.670 0.02 1 40 16 16 ASN HB2 H 2.849 0.02 2 41 16 16 ASN HB3 H 2.741 0.02 2 42 17 17 GLN H H 7.860 0.02 1 43 17 17 GLN HA H 4.167 0.02 1 44 17 17 GLN HB2 H 2.140 0.02 2 45 17 17 GLN HB3 H 1.958 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 L5S-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 8.001 0.02 1 2 3 3 GLY HA2 H 3.913 0.02 2 3 4 4 PHE H H 8.220 0.02 1 4 4 4 PHE HA H 4.620 0.02 1 5 5 5 SER H H 8.319 0.02 1 6 5 5 SER HA H 4.387 0.02 1 7 6 6 ARG H H 8.190 0.02 1 8 6 6 ARG HA H 4.300 0.02 1 9 7 7 ARG H H 8.205 0.02 1 10 7 7 ARG HA H 4.394 0.02 1 11 8 8 ILE H H 8.004 0.02 1 12 8 8 ILE HA H 4.193 0.02 1 13 9 9 ARG H H 8.239 0.02 1 14 9 9 ARG HA H 4.603 0.02 1 15 10 10 PRO HA H 4.451 0.02 1 16 11 11 LYS H H 8.239 0.02 1 17 11 11 LYS HA H 4.295 0.02 1 18 12 12 LEU H H 8.159 0.02 1 19 12 12 LEU HA H 4.369 0.02 1 20 13 13 LYS H H 8.026 0.02 1 21 13 13 LYS HA H 4.290 0.02 1 22 14 14 TRP H H 8.097 0.02 1 23 14 14 TRP HA H 4.744 0.02 1 24 14 14 TRP HB2 H 3.368 0.02 2 25 14 14 TRP HB3 H 3.219 0.02 2 26 15 15 ASP H H 8.144 0.02 1 27 15 15 ASP HA H 4.626 0.02 1 28 15 15 ASP HB2 H 2.597 0.02 2 29 16 16 ASN H H 8.250 0.02 1 30 16 16 ASN HA H 4.679 0.02 1 31 16 16 ASN HB2 H 2.848 0.02 2 32 16 16 ASN HB3 H 2.731 0.02 2 33 17 17 GLN H H 7.868 0.02 1 34 17 17 GLN HA H 4.168 0.02 1 stop_ save_