data_19437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Membrane induced structure of the mammalian tachykinin neuropeptide gamma ; _BMRB_accession_number 19437 _BMRB_flat_file_name bmr19437.str _Entry_type original _Submission_date 2013-08-19 _Accession_date 2013-08-19 _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 Chandrashekar Indu . . 2 Ganjiwale Anjali . . 3 Cowsik Sudha . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-23 original BMRB . stop_ _Original_release_date 2013-08-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Membrane-induced structure of the mammalian tachykinin neuropeptide gamma ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15522780 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chandrashekar Indu . . 2 Ganjiwale Anjali . . 3 Cowsik Sudha . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 148 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 315 _Page_last 325 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mammalian tachykinin neuropeptide gamma' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mammalian tachykinin neuropeptide gamma' $NPgamma DPC $entity_DPC 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_NPgamma _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NPgamma _Molecular_mass 4637.265 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; DAGHGQISHKRHKTDSFVGL M ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLY 4 HIS 5 GLY 6 GLN 7 ILE 8 SER 9 HIS 10 LYS 11 ARG 12 HIS 13 LYS 14 THR 15 ASP 16 SER 17 PHE 18 VAL 19 GLY 20 LEU 21 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_DPC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID' _BMRB_code DPC _PDB_code DPC _Molecular_mass 389.445 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1A O1A O . 0 . ? O1B O1B O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? N5 N5 N . 0 . ? C10 C10 C . 0 . ? O10 O10 O . 0 . ? C11 C11 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? N8 N8 N . 0 . ? C81 C81 C . 0 . ? C82 C82 C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? C9 C9 C . 0 . ? C91 C91 C . 0 . ? C92 C92 C . 0 . ? NE NE N . 0 . ? HO1 HO1 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? HN5 HN5 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? H6 H6 H . 0 . ? H811 H811 H . 0 . ? H812 H812 H . 0 . ? H821 H821 H . 0 . ? H822 H822 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H911 H911 H . 0 . ? H912 H912 H . 0 . ? H921 H921 H . 0 . ? H922 H922 H . 0 . ? H923 H923 H . 0 . ? HNE1 HNE1 H . 0 . ? HNE2 HNE2 H . 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 DOUB C1 O1A ? ? SING C1 O1B ? ? SING C1 C2 ? ? SING O1B HO1 ? ? DOUB C2 C3 ? ? SING C2 O6 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 NE ? ? SING C4 H4 ? ? SING C5 N5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING N5 C10 ? ? SING N5 HN5 ? ? DOUB C10 O10 ? ? SING C10 C11 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING C6 O6 ? ? SING C6 C7 ? ? SING C6 H6 ? ? DOUB C7 O7 ? ? SING C7 N8 ? ? SING N8 C81 ? ? SING N8 C9 ? ? SING C81 C82 ? ? SING C81 H811 ? ? SING C81 H812 ? ? SING C82 CG ? ? SING C82 H821 ? ? SING C82 H822 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? SING C9 C91 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C91 C92 ? ? SING C91 H911 ? ? SING C91 H912 ? ? SING C92 H921 ? ? SING C92 H922 ? ? SING C92 H923 ? ? SING NE HNE1 ? ? SING NE HNE2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NPgamma . . . . . . 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 _Details $NPgamma 'chemical synthesis' . . . . . 'Custom Synthesis of peptide with >99% Purity' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; The NMR samples were prepared by dissolving 4 mg of NPg in approximately 0.5ml of water (90% H2O, 10% D2O, pH 2.4). 50 mg of perdeuterated DPC was added yielding in solution a lipid concentration of 250 mM. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NPgamma 4 mg 'natural abundance' DPC 250 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_DIANA _Saveframe_category software _Name DIANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.4 . pH pressure 1 . atm temperature 305 . K 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 4.61 internal direct . . . 1 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 'mammalian tachykinin neuropeptide gamma' _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 ASP HA H 4.27 . 1 2 1 1 ASP HB2 H 2.88 . . 3 2 2 ALA H H 8.69 . 1 4 2 2 ALA HA H 4.37 . 1 5 2 2 ALA HB H 1.40 . 1 6 3 3 GLY H H 8.34 . 1 7 3 3 GLY HA2 H 3.90 . . 8 4 4 HIS H H 8.34 . 1 9 4 4 HIS HA H 4.75 . 1 10 4 4 HIS HB2 H 3.36 . . 11 4 4 HIS HB3 H 3.18 . . 12 4 4 HIS HE1 H 7.30 . 1 13 5 5 GLY H H 8.52 . 1 14 5 5 GLY HA2 H 3.96 . . 15 6 6 GLN H H 8.28 . 1 16 6 6 GLN HA H 4.37 . 1 17 6 6 GLN HB2 H 1.96 . . 18 6 6 GLN HB3 H 2.07 . . 19 6 6 GLN HG2 H 2.35 . . 20 6 6 GLN HE22 H 6.83 . . 21 7 7 ILE H H 8.23 . 1 22 7 7 ILE HA H 4.17 . 1 23 7 7 ILE HB H 1.85 . 1 24 7 7 ILE HG12 H 1.43 . . 25 7 7 ILE HG13 H 1.19 . . 26 7 7 ILE HD1 H 0.84 . 1 27 8 8 SER H H 8.30 . 1 28 8 8 SER HA H 4.41 . 1 29 8 8 SER HB2 H 3.81 . . 30 9 9 HIS H H 8.55 . 1 31 9 9 HIS HA H 4.74 . 1 32 9 9 HIS HB2 H 3.31 . . 33 9 9 HIS HB3 H 3.15 . . 34 9 9 HIS HE1 H 7.27 . 1 35 10 10 LYS H H 8.26 . 1 36 10 10 LYS HA H 4.28 . 1 37 10 10 LYS HB2 H 1.76 . . 38 10 10 LYS HG2 H 1.39 . . 39 10 10 LYS HD2 H 1.68 . . 40 10 10 LYS HE2 H 2.98 . . 41 10 10 LYS HZ H 7.59 . 1 42 11 11 ARG H H 8.37 . 1 43 11 11 ARG HA H 4.30 . 1 44 11 11 ARG HB2 H 1.76 . . 45 11 11 ARG HG2 H 1.63 . . 46 11 11 ARG HD2 H 3.18 . . 47 11 11 ARG HE H 7.29 . 1 48 12 12 HIS H H 8.57 . 1 49 12 12 HIS HA H 4.75 . 1 50 12 12 HIS HB2 H 3.30 . . 51 12 12 HIS HB3 H 3.18 . . 52 12 12 HIS HD1 H 7.30 . 1 53 13 13 LYS H H 8.65 . 1 54 13 13 LYS HA H 4.34 . 1 55 13 13 LYS HB2 H 1.81 . . 56 13 13 LYS HG2 H 1.46 . . 57 13 13 LYS HD2 H 1.69 . . 58 13 13 LYS HE2 H 2.99 . . 59 13 13 LYS HZ H 7.62 . 1 60 14 14 THR H H 8.19 . 1 61 14 14 THR HA H 4.30 . 1 62 14 14 THR HB H 4.22 . 1 63 14 14 THR HG2 H 1.21 . 1 64 15 15 ASP H H 8.37 . 1 65 15 15 ASP HA H 4.66 . 1 66 15 15 ASP HB2 H 2.80 . . 67 16 16 SER H H 8.09 . 1 68 16 16 SER HA H 4.43 . 1 69 16 16 SER HB2 H 3.86 . . 70 16 16 SER HB3 H 3.77 . . 71 17 17 PHE H H 8.52 . 1 72 17 17 PHE HA H 4.45 . 1 73 17 17 PHE HB2 H 3.15 . . 74 17 17 PHE HZ H 7.21 . 1 75 18 18 VAL H H 7.93 . 1 76 18 18 VAL HA H 3.85 . 1 77 18 18 VAL HB H 2.10 . 1 78 18 18 VAL HG1 H 0.98 . . 79 19 19 GLY H H 8.22 . 1 80 19 19 GLY HA2 H 3.92 . . 81 20 20 LEU H H 7.85 . 1 82 20 20 LEU HA H 4.22 . 1 83 20 20 LEU HB2 H 1.81 . . 84 20 20 LEU HB3 H 1.60 . . 85 20 20 LEU HD1 H 0.90 . . 86 21 21 MET H H 7.84 . 1 87 21 21 MET HA H 4.36 . 1 88 21 21 MET HB2 H 2.05 . . 89 21 21 MET HB3 H 2.11 . . 90 21 21 MET HG2 H 2.57 . . 91 21 21 MET HG3 H 2.46 . . stop_ save_