data_21014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of conotoxin lt14a ; _BMRB_accession_number 21014 _BMRB_flat_file_name bmr21014.str _Entry_type new _Submission_date 2011-08-20 _Accession_date 2011-09-27 _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 Zhang Bingbing . . 2 Huang Feijuan . . 3 Du Weihong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-11-07 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a novel conotoxin with a distinctive loop spacing pattern' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21968500 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Bingbing . . 2 Huang Feijuan . . 3 Du Weihong . . stop_ _Journal_abbreviation 'Amino Acids' _Journal_name_full 'Amino Acids' _Journal_volume . _Journal_issue . _Journal_ISSN 0939-4451 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conotoxin lt14a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'conotoxin lt14a' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'conotoxin lt14a' _Molecular_mass 1395.745 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence MCPPLCKPSCTNCX loop_ _Residue_seq_code _Residue_label 1 MET 2 CYS 3 PRO 4 PRO 5 LEU 6 CYS 7 LYS 8 PRO 9 SER 10 CYS 11 THR 12 ASN 13 CYS 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 2 00:35:44 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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 lt14a' 2 CYS SG 'conotoxin lt14a' 10 CYS SG single disulfide 'conotoxin lt14a' 6 CYS SG 'conotoxin lt14a' 13 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 $entity 'Conus litteratus' 89445 Eukaryota Metazoa Conus litteratus 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 $entity '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 $entity 4 mM 'natural abundance' TFA 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 4 mM 'natural abundance' TFA 0.01 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _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_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 283 . K pH 3.0 . 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_ _Experiment_label '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'conotoxin lt14a' _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 MET HA H 4.058 0.001 1 2 1 1 MET HB2 H 2.161 0.003 2 3 1 1 MET HB3 H 2.161 0.003 2 4 1 1 MET HG2 H 2.677 0.002 2 5 1 1 MET HG3 H 2.677 0.002 2 6 2 2 CYS H H 8.854 0.004 1 7 2 2 CYS HA H 4.590 0.004 1 8 2 2 CYS HB2 H 3.414 0.002 2 9 2 2 CYS HB3 H 2.793 0.001 2 10 3 3 PRO HA H 4.135 0.000 1 11 3 3 PRO HB2 H 2.392 0.000 2 12 4 4 PRO HA H 4.696 0.001 1 13 4 4 PRO HB2 H 2.429 0.000 2 14 4 4 PRO HB3 H 2.282 0.000 2 15 4 4 PRO HD2 H 3.599 0.004 2 16 4 4 PRO HD3 H 3.599 0.004 2 17 4 4 PRO HG2 H 2.064 0.000 2 18 4 4 PRO HG3 H 2.064 0.000 2 19 5 5 LEU H H 9.175 0.002 1 20 5 5 LEU HA H 4.770 0.002 1 21 5 5 LEU HB2 H 1.635 0.002 2 22 5 5 LEU HB3 H 1.635 0.002 2 23 5 5 LEU HD1 H 0.874 0.002 2 24 5 5 LEU HD2 H 0.932 0.003 2 25 5 5 LEU HG H 1.528 0.001 1 26 6 6 CYS H H 8.399 0.003 1 27 6 6 CYS HA H 4.893 0.005 1 28 6 6 CYS HB2 H 3.253 0.004 2 29 6 6 CYS HB3 H 2.934 0.003 2 30 7 7 LYS H H 8.555 0.003 1 31 7 7 LYS HA H 4.615 0.001 1 32 7 7 LYS HB2 H 1.826 0.005 2 33 7 7 LYS HB3 H 1.826 0.005 2 34 7 7 LYS HD2 H 1.701 0.003 2 35 7 7 LYS HD3 H 1.701 0.003 2 36 7 7 LYS HE2 H 2.996 0.005 2 37 7 7 LYS HE3 H 2.996 0.005 2 38 7 7 LYS HG2 H 1.456 0.002 2 39 7 7 LYS HG3 H 1.456 0.002 2 40 7 7 LYS HZ H 7.547 0.005 1 41 8 8 PRO HA H 4.463 0.002 1 42 8 8 PRO HB2 H 2.346 0.005 2 43 8 8 PRO HB3 H 1.975 0.004 2 44 8 8 PRO HD2 H 3.827 0.004 2 45 8 8 PRO HD3 H 3.648 0.004 2 46 8 8 PRO HG2 H 2.038 0.001 2 47 8 8 PRO HG3 H 2.038 0.001 2 48 9 9 SER H H 8.543 0.002 1 49 9 9 SER HA H 4.419 0.004 1 50 9 9 SER HB2 H 3.878 0.002 2 51 9 9 SER HB3 H 3.878 0.002 2 52 10 10 CYS H H 8.331 0.002 1 53 10 10 CYS HA H 4.724 0.003 1 54 10 10 CYS HB2 H 3.281 0.003 2 55 10 10 CYS HB3 H 3.281 0.003 2 56 11 11 THR H H 8.764 0.004 1 57 11 11 THR HA H 4.292 0.005 1 58 11 11 THR HB H 4.183 0.004 1 59 11 11 THR HG2 H 1.224 0.004 1 60 12 12 ASN H H 8.578 0.002 1 61 12 12 ASN HA H 4.787 0.003 1 62 12 12 ASN HB2 H 2.895 0.003 2 63 12 12 ASN HB3 H 2.895 0.003 2 64 12 12 ASN HD21 H 7.644 0.001 2 65 12 12 ASN HD22 H 6.894 0.000 2 66 13 13 CYS H H 8.074 0.001 1 67 13 13 CYS HA H 4.674 0.000 1 68 13 13 CYS HB2 H 3.201 0.003 2 69 13 13 CYS HB3 H 3.201 0.003 2 stop_ save_