data_21015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of conotoxin pu14a ; _BMRB_accession_number 21015 _BMRB_flat_file_name bmr21015.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" 108 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 pu14a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'conotoxin pu14a' $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 pu14a' _Molecular_mass 2069.556 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence DCPPHPVPGMHKCVCLKTC loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 PRO 4 PRO 5 HIS 6 PRO 7 VAL 8 PRO 9 GLY 10 MET 11 HIS 12 LYS 13 CYS 14 VAL 15 CYS 16 LEU 17 LYS 18 THR 19 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 ACL13206 "conotoxin Pu14.1 [Conus pulicarius]" 100.00 69 100.00 100.00 5.05e-05 GB AIC77154 "conotoxin Bt14.19 precursor, partial [Conus betulinus]" 100.00 42 100.00 100.00 1.18e-04 SP C6ZJQ2 "RecName: Full=Alpha-conotoxin Pu14.1; Flags: Precursor [Conus pulicarius]" 100.00 69 100.00 100.00 5.05e-05 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 pu14a' 2 CYS SG 'conotoxin pu14a' 15 CYS SG single disulfide 'conotoxin pu14a' 13 CYS SG 'conotoxin pu14a' 19 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 pulicarius' 93154 Eukaryota Metazoa Conus pulicarius 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 3.114 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 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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pu14a' _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 4.277 0.006 1 2 1 1 ASP HB2 H 2.683 0.003 2 3 1 1 ASP HB3 H 2.813 0.002 2 4 2 2 CYS HA H 5.003 0.004 1 5 2 2 CYS HB2 H 2.910 0.002 2 6 2 2 CYS HB3 H 3.197 0.003 2 7 3 3 PRO HA H 4.732 0.001 1 8 3 3 PRO HB2 H 2.343 0.002 2 9 3 3 PRO HB3 H 2.343 0.002 2 10 3 3 PRO HD2 H 3.841 0.002 2 11 3 3 PRO HD3 H 3.668 0.001 2 12 3 3 PRO HG2 H 2.007 0.003 2 13 3 3 PRO HG3 H 1.924 0.002 2 14 4 4 PRO HA H 4.274 0.003 1 15 4 4 PRO HB2 H 2.202 0.004 2 16 4 4 PRO HB3 H 2.202 0.004 2 17 4 4 PRO HD2 H 3.725 0.002 2 18 4 4 PRO HD3 H 3.725 0.002 2 19 4 4 PRO HG2 H 1.693 0.004 2 20 4 4 PRO HG3 H 1.938 0.000 2 21 5 5 HIS H H 7.795 0.003 1 22 5 5 HIS HA H 5.023 0.003 1 23 5 5 HIS HB2 H 3.096 0.006 2 24 5 5 HIS HB3 H 3.189 0.005 2 25 5 5 HIS HD2 H 7.243 0.003 1 26 5 5 HIS HE1 H 8.459 0.003 1 27 6 6 PRO HA H 4.427 0.005 1 28 6 6 PRO HB2 H 2.207 0.002 2 29 6 6 PRO HB3 H 1.901 0.004 2 30 6 6 PRO HD2 H 3.733 0.004 2 31 6 6 PRO HD3 H 3.598 0.004 2 32 6 6 PRO HG2 H 2.030 0.002 2 33 6 6 PRO HG3 H 1.965 0.001 2 34 7 7 VAL H H 8.561 0.003 1 35 7 7 VAL HA H 4.517 0.001 1 36 7 7 VAL HB H 2.136 0.002 1 37 7 7 VAL HG1 H 1.005 0.005 2 38 7 7 VAL HG2 H 1.005 0.005 2 39 8 8 PRO HA H 4.343 0.004 1 40 8 8 PRO HB2 H 2.335 0.005 2 41 8 8 PRO HB3 H 1.913 0.006 2 42 8 8 PRO HD2 H 3.717 0.002 2 43 8 8 PRO HD3 H 3.931 0.004 2 44 8 8 PRO HG2 H 2.000 0.002 2 45 8 8 PRO HG3 H 2.122 0.003 2 46 9 9 GLY H H 8.651 0.001 1 47 9 9 GLY HA2 H 3.728 0.002 2 48 9 9 GLY HA3 H 4.139 0.002 2 49 10 10 MET H H 7.859 0.002 1 50 10 10 MET HA H 4.452 0.003 1 51 10 10 MET HB2 H 1.995 0.007 2 52 10 10 MET HB3 H 1.995 0.007 2 53 10 10 MET HE H 2.185 0.005 1 54 10 10 MET HG2 H 2.452 0.007 2 55 10 10 MET HG3 H 2.508 0.005 2 56 11 11 HIS H H 8.570 0.004 1 57 11 11 HIS HA H 4.697 0.002 1 58 11 11 HIS HB2 H 3.118 0.003 2 59 11 11 HIS HB3 H 3.334 0.004 2 60 11 11 HIS HD2 H 7.238 0.003 1 61 11 11 HIS HE1 H 8.287 0.003 1 62 12 12 LYS H H 8.540 0.002 1 63 12 12 LYS HA H 4.223 0.006 1 64 12 12 LYS HB2 H 1.868 0.003 2 65 12 12 LYS HB3 H 1.868 0.003 2 66 12 12 LYS HD2 H 1.695 0.002 2 67 12 12 LYS HD3 H 1.695 0.002 2 68 12 12 LYS HE2 H 2.998 0.004 2 69 12 12 LYS HE3 H 2.998 0.004 2 70 12 12 LYS HG2 H 1.470 0.008 2 71 12 12 LYS HG3 H 1.470 0.008 2 72 13 13 CYS H H 8.911 0.005 1 73 13 13 CYS HA H 4.457 0.004 1 74 13 13 CYS HB2 H 3.146 0.005 2 75 13 13 CYS HB3 H 3.219 0.004 2 76 14 14 VAL H H 7.990 0.003 1 77 14 14 VAL HA H 3.945 0.002 1 78 14 14 VAL HB H 2.194 0.005 1 79 14 14 VAL HG1 H 0.994 0.004 2 80 14 14 VAL HG2 H 1.068 0.003 2 81 15 15 CYS H H 7.991 0.002 1 82 15 15 CYS HA H 4.610 0.003 1 83 15 15 CYS HB2 H 3.235 0.007 1 84 15 15 CYS HB3 H 3.325 0.003 1 85 16 16 LEU H H 7.850 0.004 1 86 16 16 LEU HA H 4.301 0.004 1 87 16 16 LEU HB2 H 1.819 0.004 2 88 16 16 LEU HB3 H 1.819 0.004 2 89 16 16 LEU HD2 H 0.859 0.003 2 90 16 16 LEU HG H 1.659 0.003 1 91 17 17 LYS H H 8.035 0.004 1 92 17 17 LYS HA H 4.213 0.004 1 93 17 17 LYS HB2 H 2.075 0.003 2 94 17 17 LYS HB3 H 2.009 0.004 2 95 17 17 LYS HD2 H 1.739 0.000 2 96 17 17 LYS HD3 H 1.739 0.000 2 97 17 17 LYS HE2 H 3.045 0.000 2 98 17 17 LYS HE3 H 3.045 0.000 2 99 17 17 LYS HG2 H 1.436 0.003 2 100 17 17 LYS HG3 H 1.436 0.003 2 101 18 18 THR H H 8.090 0.003 1 102 18 18 THR HA H 4.518 0.005 1 103 18 18 THR HB H 4.460 0.003 1 104 18 18 THR HG2 H 1.121 0.005 1 105 19 19 CYS H H 7.828 0.003 1 106 19 19 CYS HA H 4.441 0.002 1 107 19 19 CYS HB2 H 3.019 0.003 2 108 19 19 CYS HB3 H 3.446 0.002 2 stop_ save_