data_20122 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CCAP-vil with one disulfide bond from Conus villepinii ; _BMRB_accession_number 20122 _BMRB_flat_file_name bmr20122.str _Entry_type new _Submission_date 2010-02-04 _Accession_date 2010-02-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CCAP-vil, cardioactive peptide' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohlenschlaeger Oliver . . 2 Imhof Diana . . 3 Miloslavina Alesia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-16 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An unusual peptide from Conus villepinii: synthesis, solution structure, and cardioactivity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20385188 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miloslavina Alesia . . 2 Ebert Christina . . 3 Tietze Daniel . . 4 Ohlenschlaeger Oliver . . 5 Englert Christoph . . 6 Goerlach Matthias . . 7 Imhof Diana . . stop_ _Journal_abbreviation Peptides _Journal_volume 31 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1292 _Page_last 1300 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CCAP-vil _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CCAP-vil $CCAP-vil 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_CCAP-vil _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CCAP-vil _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function cardioactive stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence PFCNSFGCYN loop_ _Residue_seq_code _Residue_label 1 PRO 2 PHE 3 CYS 4 ASN 5 SER 6 PHE 7 GLY 8 CYS 9 TYR 10 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide CCAP-vil 3 CYS SG CCAP-vil 8 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CCAP-vil 'Villepin's cone' 257347 Eukaryota Metazoa Conus 'Conus villepinii' 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 $CCAP-vil 'chemical synthesis' . . . . . 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 $CCAP-vil 2.9 mM 'natural abundance' 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 collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 298 . K pH 6 . pH 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D DQF-COSY' '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 CCAP-vil _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 PRO HA H 4.280 0.020 1 2 1 1 PRO HB2 H 1.888 0.020 2 3 1 1 PRO HB3 H 2.270 0.020 2 4 1 1 PRO HD2 H 3.247 0.020 2 5 1 1 PRO HD3 H 3.296 0.020 2 6 1 1 PRO HG2 H 1.856 0.020 2 7 1 1 PRO HG3 H 1.903 0.020 2 8 2 2 PHE H H 8.603 0.020 1 9 2 2 PHE HA H 4.651 0.020 1 10 2 2 PHE HB2 H 2.874 0.020 2 11 2 2 PHE HB3 H 2.962 0.020 2 12 2 2 PHE HD1 H 7.086 0.020 1 13 2 2 PHE HD2 H 7.086 0.020 1 14 2 2 PHE HE1 H 7.195 0.020 1 15 2 2 PHE HE2 H 7.195 0.020 1 16 3 3 CYS H H 8.427 0.020 1 17 3 3 CYS HA H 5.015 0.020 1 18 3 3 CYS HB2 H 2.894 0.020 1 19 3 3 CYS HB3 H 2.894 0.020 1 20 4 4 ASN H H 8.808 0.020 1 21 4 4 ASN HA H 4.495 0.020 1 22 4 4 ASN HB2 H 2.615 0.020 2 23 4 4 ASN HB3 H 2.933 0.020 2 24 4 4 ASN HD21 H 7.006 0.020 2 25 4 4 ASN HD22 H 7.677 0.020 2 26 5 5 SER H H 7.975 0.020 1 27 5 5 SER HA H 4.124 0.020 1 28 5 5 SER HB2 H 3.538 0.020 2 29 5 5 SER HB3 H 3.586 0.020 2 30 6 6 PHE H H 8.202 0.020 1 31 6 6 PHE HA H 4.412 0.020 1 32 6 6 PHE HB2 H 3.127 0.020 2 33 6 6 PHE HB3 H 3.008 0.020 2 34 6 6 PHE HD1 H 7.138 0.020 1 35 6 6 PHE HD2 H 7.138 0.020 1 36 6 6 PHE HE1 H 7.232 0.020 1 37 6 6 PHE HE2 H 7.232 0.020 1 38 7 7 GLY H H 7.919 0.020 1 39 7 7 GLY HA2 H 3.650 0.020 2 40 7 7 GLY HA3 H 4.045 0.020 2 41 8 8 CYS H H 7.922 0.020 1 42 8 8 CYS HA H 4.866 0.020 1 43 8 8 CYS HB2 H 2.776 0.020 1 44 8 8 CYS HB3 H 2.776 0.020 1 45 9 9 TYR H H 8.444 0.020 1 46 9 9 TYR HA H 4.495 0.020 1 47 9 9 TYR HB2 H 2.615 0.020 2 48 9 9 TYR HB3 H 2.928 0.020 2 49 9 9 TYR HD1 H 6.640 0.020 1 50 9 9 TYR HD2 H 6.897 0.020 1 51 9 9 TYR HE1 H 6.638 0.020 1 52 10 10 ASN H H 8.441 0.020 1 53 10 10 ASN HA H 4.486 0.020 1 54 10 10 ASN HB2 H 2.664 0.020 2 55 10 10 ASN HB3 H 2.559 0.020 2 56 10 10 ASN HD21 H 6.786 0.020 2 57 10 10 ASN HD22 H 7.448 0.020 2 stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_