data_17726 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; conotoxin pc16a ; _BMRB_accession_number 17726 _BMRB_flat_file_name bmr17726.str _Entry_type original _Submission_date 2011-06-22 _Accession_date 2011-06-22 _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 Dyubankova Natalia . . 2 Lescrinier Eveline . . 3 'Van Der Haegen' Annelies . . 4 Peigneur Steve . . 5 Tytgat Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 59 "13C chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2012-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Pc16a, the first characterized peptide from Conus pictus venom, shows a novel disulfide connectivity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22079220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van Der Haegen' Annelies . . 2 Peigneur Steve . . 3 Dyubankova Natalia . . 4 Moller Carolina . . 5 Mari Frank . . 6 Diego-Garcia Elia . . 7 Naude Ryno . . 8 Lescrinier Eveline . . 9 Herdewijn Piet . . 10 Tytgat Jan . . stop_ _Journal_abbreviation Peptides _Journal_name_full Peptides _Journal_volume 34 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 106 _Page_last 113 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conotoxin pc16a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label conotoxin_pc16a $conotoxin_pc16a 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_conotoxin_pc16a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common conotoxin_pc16a _Molecular_mass 1258.5 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence SCSCKRNFLCC loop_ _Residue_seq_code _Residue_label 1 SER 2 CYS 3 SER 4 CYS 5 LYS 6 ARG 7 ASN 8 PHE 9 LEU 10 CYS 11 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value Uniprot P86942 pc16a . . . . . stop_ 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 conotoxin_pc16a 2 CYS SG conotoxin_pc16a 10 CYS SG single disulfide conotoxin_pc16a 4 CYS SG conotoxin_pc16a 11 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 $conotoxin_pc16a 'Conus pictus' 1042615 Eukaryota Metazoa Conus pictus 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 $conotoxin_pc16a 'chemical synthesis' . . . . . 'Produced by Peptide 2.0' 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 $conotoxin_pc16a 5 mg '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 stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 283 . K pH 6 . pH pressure 1 . atm 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 H2O H 1 proton ppm 4.9238 internal direct . . . 1.000000000 H2O C 13 proton ppm 0.0 internal indirect . . . 0.251449530 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 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 conotoxin_pc16a _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 SER HA H 3.887 0.02 1 2 1 1 SER HB2 H 3.658 0.02 2 3 1 1 SER HB3 H 3.472 0.02 2 4 1 1 SER CA C 54.190 0.30 1 5 1 1 SER CB C 59.950 0.30 1 6 2 2 CYS H H 8.517 0.02 1 7 2 2 CYS HA H 4.250 0.02 1 8 2 2 CYS HB2 H 2.815 0.02 2 9 2 2 CYS HB3 H 2.771 0.02 2 10 2 2 CYS CA C 52.420 0.30 1 11 2 2 CYS CB C 39.840 0.30 1 12 3 3 SER H H 8.192 0.02 1 13 3 3 SER HA H 4.151 0.02 1 14 3 3 SER HB2 H 3.450 0.02 2 15 3 3 SER HB3 H 3.268 0.02 2 16 3 3 SER CA C 53.820 0.30 1 17 3 3 SER CB C 60.750 0.30 1 18 4 4 CYS H H 8.573 0.02 1 19 4 4 CYS HA H 3.947 0.02 1 20 4 4 CYS HB2 H 2.727 0.02 2 21 4 4 CYS HB3 H 2.369 0.02 2 22 4 4 CYS CA C 53.950 0.30 1 23 4 4 CYS CB C 35.930 0.30 1 24 5 5 LYS H H 7.536 0.02 1 25 5 5 LYS HA H 3.541 0.02 1 26 5 5 LYS HB2 H 1.221 0.02 2 27 5 5 LYS HB3 H 1.149 0.02 2 28 5 5 LYS HG2 H 0.925 0.02 2 29 5 5 LYS HG3 H 0.925 0.02 2 30 5 5 LYS HE2 H 2.456 0.02 2 31 5 5 LYS HE3 H 2.456 0.02 2 32 5 5 LYS HZ H 7.092 0.02 1 33 5 5 LYS CA C 55.070 0.30 1 34 5 5 LYS CB C 29.400 0.30 1 35 5 5 LYS CG C 25.600 0.30 1 36 5 5 LYS CE C 38.600 0.30 1 37 6 6 ARG H H 6.812 0.02 1 38 6 6 ARG HA H 3.840 0.02 1 39 6 6 ARG HB2 H 1.067 0.02 2 40 6 6 ARG HB3 H 1.150 0.02 2 41 6 6 ARG HG2 H 1.269 0.02 2 42 6 6 ARG HG3 H 1.475 0.02 2 43 6 6 ARG HD2 H 2.714 0.02 2 44 6 6 ARG HD3 H 2.714 0.02 2 45 6 6 ARG CA C 53.270 0.30 1 46 6 6 ARG CB C 28.500 0.30 1 47 6 6 ARG CG C 24.500 0.30 1 48 6 6 ARG CD C 40.100 0.30 1 49 7 7 ASN H H 7.496 0.02 1 50 7 7 ASN HA H 4.273 0.02 1 51 7 7 ASN HB2 H 2.464 0.02 2 52 7 7 ASN HB3 H 2.220 0.02 2 53 7 7 ASN CA C 49.680 0.30 1 54 7 7 ASN CB C 36.710 0.30 1 55 8 8 PHE H H 8.342 0.02 1 56 8 8 PHE HA H 4.291 0.02 1 57 8 8 PHE HB2 H 2.784 0.02 2 58 8 8 PHE HB3 H 2.619 0.02 2 59 8 8 PHE HD1 H 6.791 0.02 3 60 8 8 PHE HD2 H 6.791 0.02 3 61 8 8 PHE HE1 H 6.852 0.02 3 62 8 8 PHE HE2 H 6.852 0.02 3 63 8 8 PHE CA C 56.870 0.30 1 64 8 8 PHE CB C 35.310 0.30 1 65 8 8 PHE CD1 C 128.730 0.30 3 66 8 8 PHE CD2 C 128.730 0.30 3 67 8 8 PHE CE1 C 128.420 0.30 3 68 8 8 PHE CE2 C 128.420 0.30 3 69 9 9 LEU H H 7.416 0.02 1 70 9 9 LEU HA H 3.503 0.02 1 71 9 9 LEU HB2 H 1.083 0.02 2 72 9 9 LEU HB3 H 0.917 0.02 2 73 9 9 LEU HG H 0.742 0.02 1 74 9 9 LEU HD1 H 0.363 0.02 2 75 9 9 LEU HD2 H 0.265 0.02 2 76 9 9 LEU CA C 53.350 0.30 1 77 9 9 LEU CB C 38.030 0.30 1 78 9 9 LEU CG C 23.620 0.30 1 79 9 9 LEU CD1 C 22.070 0.30 2 80 9 9 LEU CD2 C 19.910 0.30 2 81 10 10 CYS H H 7.738 0.02 1 82 10 10 CYS HA H 3.988 0.02 1 83 10 10 CYS HB2 H 2.692 0.02 2 84 10 10 CYS HB3 H 2.586 0.02 2 85 10 10 CYS CA C 52.880 0.30 1 86 10 10 CYS CB C 39.680 0.30 1 87 11 11 CYS H H 7.163 0.02 1 88 11 11 CYS HA H 4.015 0.02 1 89 11 11 CYS HB2 H 2.818 0.02 2 90 11 11 CYS HB3 H 2.423 0.02 2 91 11 11 CYS CA C 53.900 0.30 1 92 11 11 CYS CB C 39.990 0.30 1 stop_ save_