data_20101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lipid-induced Conformation of Substance P ; _BMRB_accession_number 20101 _BMRB_flat_file_name bmr20101.str _Entry_type original _Submission_date 2009-09-07 _Accession_date 2009-09-07 _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 Cowsik Sudha M. . 2 Lucke C. . . 3 Ruterjans H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-17 update BMRB 'PDBj annotated the coordinate file' 2010-05-18 update BMRB 'complete entry citation' 2009-10-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Lipid-induced conformation of substance P.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9283976 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cowsik S. M. . 2 Lucke C. . . 3 Ruterjans H. . . stop_ _Journal_abbreviation 'J. Biomol. Struct. Dyn.' _Journal_name_full 'Journal of biomolecular structure & dynamics' _Journal_volume 15 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27 _Page_last 36 _Year 1997 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Substance P' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Substance P' $Substance_P 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_Substance_P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Substance_P _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence RPKPQQFFGLMX loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 LYS 4 PRO 5 GLN 6 GLN 7 PHE 8 PHE 9 GLY 10 LEU 11 MET 12 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Substance_P . . . . . . 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 $Substance_P 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '6.25 mM Substance P pH5 in DPC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 43 mM [U-2H] $Substance_P 6.25 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DIANA _Saveframe_category software _Name DIANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _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 5 . pH temperature 303 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 'Substance P' _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 ARG HA H 4.46 . . 2 1 1 ARG HB2 H 2.05 . . 3 1 1 ARG HD2 H 3.32 . . 4 1 1 ARG HE H 7.51 . . 5 1 1 ARG HG2 H 1.85 . . 6 2 2 PRO HA H 4.65 . . 7 2 2 PRO HB2 H 2.43 . . 8 2 2 PRO HB3 H 1.92 . . 9 2 2 PRO HD2 H 3.90 . . 10 2 2 PRO HD3 H 3.63 . . 11 2 2 PRO HG2 H 2.10 . . 12 3 3 LYS H H 8.58 . . 13 3 3 LYS HA H 4.70 . . 14 3 3 LYS HB2 H 1.97 . . 15 3 3 LYS HB3 H 1.80 . . 16 3 3 LYS HD2 H 1.79 . . 17 3 3 LYS HE2 H 3.10 . . 18 3 3 LYS HG2 H 1.63 . . 19 3 3 LYS HG3 H 1.59 . . 20 4 4 PRO HA H 4.35 . . 21 4 4 PRO HB2 H 2.33 . . 22 4 4 PRO HB3 H 2.02 . . 23 4 4 PRO HD2 H 3.93 . . 24 4 4 PRO HD3 H 3.84 . . 25 4 4 PRO HG2 H 2.20 . . 26 5 5 GLN H H 8.73 . . 27 5 5 GLN HA H 4.14 . . 28 5 5 GLN HB2 H 2.08 . . 29 5 5 GLN HE21 H 7.71 . . 30 5 5 GLN HE22 H 6.98 . . 31 5 5 GLN HG2 H 2.45 . . 32 6 6 GLN H H 8.23 . . 33 6 6 GLN HA H 4.31 . . 34 6 6 GLN HB2 H 2.08 . . 35 6 6 GLN HE21 H 7.71 . . 36 6 6 GLN HG2 H 2.45 . . 37 7 7 PHE H H 8.33 . . 38 7 7 PHE HA H 4.45 . . 39 7 7 PHE HB2 H 3.13 . . 40 7 7 PHE HB3 H 3.05 . . 41 7 7 PHE HD1 H 7.17 . . 42 7 7 PHE HE1 H 7.29 . . 43 7 7 PHE HZ H 7.27 . . 44 8 8 PHE H H 8.17 . . 45 8 8 PHE HA H 4.50 . . 46 8 8 PHE HB2 H 3.33 . . 47 8 8 PHE HB3 H 3.15 . . 48 8 8 PHE HD1 H 7.33 . . 49 8 8 PHE HE1 H 7.39 . . 50 8 8 PHE HZ H 7.35 . . 51 9 9 GLY H H 8.19 . . 52 9 9 GLY HA2 H 4.05 . . 53 9 9 GLY HA3 H 3.96 . . 54 10 10 LEU H H 7.98 . . 55 10 10 LEU HA H 4.35 . . 56 10 10 LEU HB2 H 1.69 . . 57 10 10 LEU HD1 H 1.86 . . 58 10 10 LEU HD2 H 0.99 . . 59 10 10 LEU HG H 1.89 . . 60 11 11 MET H H 7.98 . . 61 11 11 MET HA H 4.35 . . 62 11 11 MET HB2 H 1.69 . . 63 11 11 MET HB3 H 1.86 . . 64 11 11 MET HG2 H 1.86 . . 65 11 11 MET HG3 H 1.86 . . 66 11 11 MET HE H 0.99 . . 67 11 12 NH2 HN1 H 0.99 . . 68 11 12 NH2 HN2 H 0.99 . . stop_ save_