data_20002 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of RgIA ; _BMRB_accession_number 20002 _BMRB_flat_file_name bmr20002.str _Entry_type original _Submission_date 2007-12-20 _Accession_date 2007-12-20 _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 Daly Norelle L. . 2 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-28 update BMRB 'coordinate file not annotated' 2008-06-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The three-dimensional structure of the analgesic alpha-conotoxin, RgIA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18242183 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clark Richard J. . 2 Daly Norelle L. . 3 Halai Reena . . 4 Nevin Simon T. . 5 Adams David J. . 6 Craik David J. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 582 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 597 _Page_last 602 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RgIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RgIA $RgIA 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_RgIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RgIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence GCCSDPRCRYRCR loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASP 6 PRO 7 ARG 8 CYS 9 ARG 10 TYR 11 ARG 12 CYS 13 ARG 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 1 disulphide RgIA 2 CYS SG RgIA 8 CYS SG 1 disulphide RgIA 3 CYS SG RgIA 12 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 $RgIA 'Conus regius' 101314 Eukaryota Metazoa Conus regius 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 $RgIA '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 $RgIA 1 mM 'natural abundance' H2O 90 % . D2O 10 % . 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_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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 280 . K pH 3.5 . 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 water H 1 protons ppm 4.85 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 DQF-COSY' '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 RgIA _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 HA2 H 3.766 0.001 2 2 1 1 GLY HA3 H 3.704 0.003 2 3 2 2 CYS H H 8.721 0.002 1 4 2 2 CYS HA H 4.552 0.003 1 5 2 2 CYS HB2 H 2.771 0.002 2 6 2 2 CYS HB3 H 3.291 0.009 2 7 3 3 CYS H H 8.358 0.001 1 8 3 3 CYS HA H 4.268 0.001 1 9 3 3 CYS HB2 H 2.745 0.001 2 10 3 3 CYS HB3 H 3.111 0.002 2 11 4 4 SER H H 7.940 0.001 1 12 4 4 SER HA H 4.330 0.001 1 13 4 4 SER HB2 H 3.705 0.002 2 14 4 4 SER HB3 H 3.806 0.002 2 15 5 5 ASP H H 7.947 0.001 1 16 5 5 ASP HA H 4.919 0.001 1 17 5 5 ASP HB2 H 2.491 0.012 2 18 5 5 ASP HB3 H 3.018 0.002 2 19 6 6 PRO HA H 4.113 0.001 1 20 6 6 PRO HB2 H 1.784 0.003 1 21 6 6 PRO HB3 H 2.222 0.003 1 22 6 6 PRO HD2 H 3.793 0.005 2 23 6 6 PRO HD3 H 3.793 0.005 2 24 6 6 PRO HG2 H 1.872 0.002 2 25 6 6 PRO HG3 H 1.872 0.002 2 26 7 7 ARG H H 8.287 0.002 1 27 7 7 ARG HA H 4.073 0.002 1 28 7 7 ARG HB2 H 1.455 0.001 2 29 7 7 ARG HB3 H 1.741 0.001 2 30 7 7 ARG HD2 H 3.028 0.004 2 31 7 7 ARG HD3 H 3.028 0.004 2 32 7 7 ARG HE H 7.267 0.002 1 33 7 7 ARG HG2 H 1.582 0.005 2 34 7 7 ARG HG3 H 1.582 0.005 2 35 8 8 CYS H H 7.820 0.002 1 36 8 8 CYS HA H 4.273 0.002 1 37 8 8 CYS HB2 H 3.246 0.001 2 38 8 8 CYS HB3 H 3.246 0.001 2 39 9 9 ARG H H 8.101 0.001 1 40 9 9 ARG HA H 4.008 0.002 1 41 9 9 ARG HB2 H 1.603 0.001 2 42 9 9 ARG HB3 H 1.603 0.001 2 43 9 9 ARG HD2 H 2.902 0.004 2 44 9 9 ARG HD3 H 2.902 0.004 2 45 9 9 ARG HE H 6.936 0.001 1 46 9 9 ARG HG2 H 1.268 0.002 2 47 9 9 ARG HG3 H 1.351 0.009 2 48 10 10 TYR H H 7.503 0.003 1 49 10 10 TYR HA H 4.401 0.001 1 50 10 10 TYR HB2 H 2.797 0.003 2 51 10 10 TYR HB3 H 2.871 0.003 2 52 10 10 TYR HD1 H 6.895 0.002 3 53 10 10 TYR HD2 H 6.895 0.002 3 54 10 10 TYR HE1 H 6.659 0.001 3 55 10 10 TYR HE2 H 6.659 0.001 3 56 11 11 ARG H H 7.910 0.003 1 57 11 11 ARG HA H 4.016 0.002 1 58 11 11 ARG HB2 H 1.513 0.002 2 59 11 11 ARG HB3 H 1.598 0.002 2 60 11 11 ARG HD2 H 2.974 0.010 2 61 11 11 ARG HD3 H 2.974 0.010 2 62 11 11 ARG HE H 6.939 0.002 1 63 11 11 ARG HG2 H 1.215 0.006 2 64 11 11 ARG HG3 H 1.215 0.006 1 65 12 12 CYS H H 8.186 0.005 1 66 12 12 CYS HA H 4.494 0.002 1 67 12 12 CYS HB2 H 3.013 0.004 2 68 12 12 CYS HB3 H 3.066 0.003 2 69 13 13 ARG H H 7.847 0.001 1 70 13 13 ARG HA H 4.047 0.010 1 71 13 13 ARG HB2 H 1.381 0.002 2 72 13 13 ARG HB3 H 1.680 0.002 2 73 13 13 ARG HD2 H 2.990 0.002 2 74 13 13 ARG HD3 H 2.990 0.002 2 75 13 13 ARG HE H 7.010 0.001 1 76 13 13 ARG HG2 H 1.536 0.005 2 77 13 13 ARG HG3 H 1.536 0.005 2 stop_ save_