data_20126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Alpha-conotoxin Vc1.2 ; _BMRB_accession_number 20126 _BMRB_flat_file_name bmr20126.str _Entry_type new _Submission_date 2010-08-04 _Accession_date 2010-08-04 _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 Kuang Zhihe . . 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" 84 "13C chemical shifts" 41 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-08 update BMRB 'update entry citation' 2011-04-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Embryonic Toxin Expression in the Cone Snail Conus victoriae: PRIMED TO KILL OR DIVERGENT FUNCTION?' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21504902 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Safavi-Hemami Helena . . 2 Siero William A. . 3 Kuang Zhihe . . 4 Williamson Nicholas A. . 5 Karas John A. . 6 Page Louise R. . 7 Macmillan David . . 8 Callaghan Brid . . 9 Kompella 'Shiva Nag' . . 10 Adams David J. . 11 Norton Raymond S. . 12 Purcell Anthony W. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22546 _Page_last 22557 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin Vc1.2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Vc1.2 $Alpha-conotoxin_Vc1.2 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_Alpha-conotoxin_Vc1.2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alpha-conotoxin_Vc1.2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GCCSNPACMVNNPQIC loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASN 6 PRO 7 ALA 8 CYS 9 MET 10 VAL 11 ASN 12 ASN 13 PRO 14 GLN 15 ILE 16 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 GB ADC80509 "alpha conotoxin Vc1.2 precursor [Conus victoriae]" 100.00 64 100.00 100.00 2.28e-02 SP E2DIH5 "RecName: Full=Alpha-conotoxin Vc1.2; Flags: Precursor" 100.00 64 100.00 100.00 2.28e-02 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 Vc1.2 2 CYS SG Vc1.2 8 CYS SG single disulfide Vc1.2 3 CYS SG Vc1.2 16 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 $Alpha-conotoxin_Vc1.2 'cone snails' 319920 Eukaryota Metazoa Conus victoriae 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 $Alpha-conotoxin_Vc1.2 'recombinant technology' . . . . . 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 $Alpha-conotoxin_Vc1.2 1.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _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 298 . K pH 3.6 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 Vc1.2 _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 GLY H H 8.939 0.020 1 2 1 1 GLY HA2 H 3.915 0.020 2 3 1 1 GLY HA3 H 3.915 0.020 2 4 1 1 GLY CA C 43.432 0.400 1 5 2 2 CYS H H 8.939 0.020 1 6 2 2 CYS HA H 4.539 0.020 1 7 2 2 CYS HB2 H 2.766 0.020 2 8 2 2 CYS HB3 H 3.364 0.020 2 9 2 2 CYS CA C 58.540 0.400 1 10 2 2 CYS CB C 42.614 0.400 1 11 2 2 CYS N N 119.932 0.400 1 12 3 3 CYS H H 8.517 0.020 1 13 3 3 CYS HA H 4.522 0.020 1 14 3 3 CYS HB2 H 2.796 0.020 2 15 3 3 CYS HB3 H 3.393 0.020 2 16 3 3 CYS CA C 55.834 0.400 1 17 3 3 CYS CB C 36.379 0.400 1 18 3 3 CYS N N 111.772 0.400 1 19 4 4 SER H H 7.775 0.020 1 20 4 4 SER HA H 4.559 0.020 1 21 4 4 SER HB2 H 3.926 0.020 2 22 4 4 SER HB3 H 4.021 0.020 2 23 4 4 SER CA C 58.408 0.400 1 24 4 4 SER CB C 63.601 0.400 1 25 4 4 SER N N 113.042 0.400 1 26 5 5 ASN H H 8.052 0.020 1 27 5 5 ASN HA H 5.294 0.020 1 28 5 5 ASN HB2 H 2.852 0.020 2 29 5 5 ASN HB3 H 3.201 0.020 2 30 5 5 ASN HD21 H 7.740 0.020 2 31 5 5 ASN HD22 H 7.094 0.020 2 32 5 5 ASN CA C 50.001 0.400 1 33 5 5 ASN CB C 40.556 0.400 1 34 5 5 ASN N N 122.784 0.400 1 35 5 5 ASN ND2 N 112.788 0.400 1 36 6 6 PRO HA H 4.253 0.020 1 37 6 6 PRO HB2 H 2.008 0.020 2 38 6 6 PRO HB3 H 2.415 0.020 2 39 6 6 PRO HD2 H 3.919 0.020 2 40 6 6 PRO HD3 H 4.073 0.020 2 41 6 6 PRO HG2 H 2.019 0.020 2 42 6 6 PRO HG3 H 2.167 0.020 2 43 6 6 PRO CA C 66.057 0.400 1 44 6 6 PRO CB C 32.296 0.400 1 45 6 6 PRO CD C 51.134 0.400 1 46 6 6 PRO CG C 27.380 0.400 1 47 7 7 ALA H H 7.720 0.020 1 48 7 7 ALA HA H 4.166 0.020 1 49 7 7 ALA HB H 1.388 0.020 1 50 7 7 ALA CA C 54.376 0.400 1 51 7 7 ALA CB C 18.359 0.400 1 52 7 7 ALA N N 117.342 0.400 1 53 8 8 CYS H H 7.551 0.020 1 54 8 8 CYS HA H 4.331 0.020 1 55 8 8 CYS HB2 H 3.305 0.020 2 56 8 8 CYS HB3 H 4.128 0.020 2 57 8 8 CYS CA C 59.845 0.400 1 58 8 8 CYS CB C 42.250 0.400 1 59 8 8 CYS N N 118.198 0.400 1 60 9 9 MET H H 8.574 0.020 1 61 9 9 MET HA H 4.071 0.020 1 62 9 9 MET HB2 H 2.168 0.020 2 63 9 9 MET HB3 H 2.217 0.020 2 64 9 9 MET HG2 H 2.493 0.020 2 65 9 9 MET HG3 H 2.633 0.020 2 66 9 9 MET CA C 59.338 0.400 1 67 9 9 MET CB C 33.054 0.400 1 68 9 9 MET CG C 31.876 0.400 1 69 9 9 MET N N 121.266 0.400 1 70 10 10 VAL H H 7.514 0.020 1 71 10 10 VAL HA H 3.874 0.020 1 72 10 10 VAL HB H 2.149 0.020 1 73 10 10 VAL HG1 H 0.972 0.020 2 74 10 10 VAL HG2 H 1.025 0.020 2 75 10 10 VAL CA C 64.494 0.400 1 76 10 10 VAL CB C 31.876 0.400 1 77 10 10 VAL CG1 C 20.781 0.400 1 78 10 10 VAL CG2 C 21.211 0.400 1 79 10 10 VAL N N 115.796 0.400 1 80 11 11 ASN H H 7.341 0.020 1 81 11 11 ASN HA H 4.795 0.020 1 82 11 11 ASN HB2 H 2.756 0.020 2 83 11 11 ASN HB3 H 2.942 0.020 2 84 11 11 ASN HD21 H 7.576 0.020 2 85 11 11 ASN HD22 H 6.904 0.020 2 86 11 11 ASN CB C 39.816 0.400 1 87 11 11 ASN N N 116.695 0.400 1 88 11 11 ASN ND2 N 113.208 0.400 1 89 12 12 ASN H H 7.637 0.020 1 90 12 12 ASN HA H 5.367 0.020 1 91 12 12 ASN HB2 H 2.631 0.020 2 92 12 12 ASN HB3 H 2.722 0.020 2 93 12 12 ASN HD21 H 7.735 0.020 2 94 12 12 ASN HD22 H 7.260 0.020 2 95 12 12 ASN CA C 52.150 0.400 1 96 12 12 ASN CB C 40.502 0.400 1 97 12 12 ASN N N 117.552 0.400 1 98 12 12 ASN ND2 N 117.808 0.400 1 99 13 13 PRO HA H 4.438 0.020 1 100 13 13 PRO HB2 H 2.005 0.020 2 101 13 13 PRO HB3 H 2.309 0.020 2 102 13 13 PRO HD2 H 3.490 0.020 2 103 13 13 PRO HD3 H 3.724 0.020 2 104 13 13 PRO HG2 H 2.093 0.020 2 105 13 13 PRO HG3 H 2.093 0.020 2 106 13 13 PRO CA C 65.158 0.400 1 107 13 13 PRO CB C 31.527 0.400 1 108 13 13 PRO CD C 50.665 0.400 1 109 13 13 PRO CG C 27.422 0.400 1 110 14 14 GLN H H 8.835 0.020 1 111 14 14 GLN HA H 4.241 0.020 1 112 14 14 GLN HB2 H 2.125 0.020 2 113 14 14 GLN HB3 H 2.125 0.020 2 114 14 14 GLN HE21 H 7.628 0.020 2 115 14 14 GLN HE22 H 7.118 0.020 2 116 14 14 GLN HG2 H 2.398 0.020 2 117 14 14 GLN HG3 H 2.521 0.020 2 118 14 14 GLN CA C 58.009 0.400 1 119 14 14 GLN CB C 27.735 0.400 1 120 14 14 GLN CG C 33.961 0.400 1 121 14 14 GLN N N 118.414 0.400 1 122 14 14 GLN NE2 N 112.476 0.400 1 123 15 15 ILE H H 7.349 0.020 1 124 15 15 ILE HA H 4.253 0.020 1 125 15 15 ILE HB H 1.925 0.020 1 126 15 15 ILE HD1 H 0.844 0.020 1 127 15 15 ILE HG12 H 1.175 0.020 2 128 15 15 ILE HG13 H 1.601 0.020 2 129 15 15 ILE HG2 H 0.919 0.020 1 130 15 15 ILE CA C 62.385 0.400 1 131 15 15 ILE CB C 38.985 0.400 1 132 15 15 ILE CD1 C 12.695 0.400 1 133 15 15 ILE CG1 C 27.657 0.400 1 134 15 15 ILE CG2 C 17.773 0.400 1 135 15 15 ILE N N 115.855 0.400 1 136 16 16 CYS H H 7.883 0.020 1 137 16 16 CYS HA H 4.884 0.020 1 138 16 16 CYS HB2 H 2.724 0.020 2 139 16 16 CYS HB3 H 3.331 0.020 2 140 16 16 CYS CA C 53.634 0.400 1 141 16 16 CYS CB C 38.994 0.400 1 142 16 16 CYS N N 118.403 0.400 1 stop_ save_