data_20128 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of conotoxin qc16a ; _BMRB_accession_number 20128 _BMRB_flat_file_name bmr20128.str _Entry_type new _Submission_date 2011-01-16 _Accession_date 2011-02-21 _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 Hong Jing . . 2 Lin Donghai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of conotoxin qc16a' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Jing . . 2 Lin Donghai . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conotoxin qc16a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'conotoxin qc16a' $conotoxin_qc16a 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_qc16a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common conotoxin_qc16a _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence DCQPCGHNVCC loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 GLN 4 PRO 5 CYS 6 GLY 7 HIS 8 ASN 9 VAL 10 CYS 11 CYS 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 'conotoxin qc16a' 2 CYS SG 'conotoxin qc16a' 11 CYS SG single disulfide 'conotoxin qc16a' 5 CYS SG 'conotoxin qc16a' 10 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'conotoxin qc16a' 2 CYS HG 'conotoxin qc16a' 5 CYS HG 'conotoxin qc16a' 10 CYS HG 'conotoxin qc16a' 11 CYS HG 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_qc16a . . . . . . 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 $conotoxin_qc16a '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 $conotoxin_qc16a 4 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $conotoxin_qc16a 4 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_no.1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY no.1' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_no.1_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY no.1' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_no.2_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY no.2' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_no.2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY no.2' _Sample_label $sample_2 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 3.5 . 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 4.7 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 no.1' '2D 1H-1H NOESY no.2' 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 qc16a' _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 ASP HA H 4.353 0.000 1 2 2 2 CYS H H 8.796 0.003 1 3 2 2 CYS HA H 5.125 0.015 1 4 2 2 CYS HB2 H 3.025 0.007 2 5 2 2 CYS HB3 H 2.698 0.010 2 6 3 3 GLN H H 8.799 0.003 1 7 3 3 GLN HA H 4.895 0.014 1 8 3 3 GLN HB2 H 2.351 0.000 2 9 3 3 GLN HB3 H 2.163 0.008 2 10 3 3 GLN HG2 H 1.963 0.007 2 11 4 4 PRO HA H 4.597 0.011 1 12 4 4 PRO HB2 H 2.411 0.008 2 13 4 4 PRO HB3 H 2.170 0.005 2 14 4 4 PRO HD2 H 3.857 0.007 2 15 4 4 PRO HD3 H 3.716 0.009 2 16 4 4 PRO HG2 H 1.997 0.016 2 17 4 4 PRO HG3 H 1.975 0.005 2 18 5 5 CYS H H 8.526 0.005 1 19 5 5 CYS HA H 4.947 0.005 1 20 5 5 CYS HB2 H 3.369 0.008 2 21 5 5 CYS HB3 H 3.130 0.008 2 22 6 6 GLY H H 8.970 0.004 1 23 6 6 GLY HA2 H 3.947 0.006 2 24 6 6 GLY HA3 H 3.628 0.003 2 25 7 7 HIS H H 8.941 0.004 1 26 7 7 HIS HA H 4.829 0.005 1 27 7 7 HIS HB2 H 3.424 0.007 2 28 7 7 HIS HB3 H 3.127 0.010 2 29 7 7 HIS HD1 H 6.988 0.000 1 30 7 7 HIS HE1 H 7.676 0.001 1 31 8 8 ASN H H 9.175 0.004 1 32 8 8 ASN HA H 5.031 0.000 1 33 8 8 ASN HB2 H 3.060 0.000 2 34 9 9 VAL H H 8.553 0.004 1 35 9 9 VAL HA H 4.413 0.008 1 36 9 9 VAL HB H 1.884 0.007 1 37 9 9 VAL HG1 H 0.853 0.005 2 38 10 10 CYS H H 8.002 0.004 1 39 10 10 CYS HA H 5.041 0.009 1 40 10 10 CYS HB2 H 3.019 0.008 2 41 10 10 CYS HB3 H 2.886 0.004 2 42 11 11 CYS H H 8.661 0.012 1 43 11 11 CYS HA H 4.783 0.031 1 44 11 11 CYS HB2 H 3.197 0.005 2 45 11 11 CYS HB3 H 3.034 0.006 2 stop_ save_