data_21062 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; conotoxin Im10A ; _BMRB_accession_number 21062 _BMRB_flat_file_name bmr21062.str _Entry_type original _Submission_date 2016-01-24 _Accession_date 2016-02-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'conotoxin Im10A' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jiang Ling . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 21060 'conotoxin Eb1.6' stop_ _Original_release_date 2016-05-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Im10A, a short conopeptide isolated from Conus imperialis and possesses two highly concentrated disulfide bridges and analgesic activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27131596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yua Shuo . . 2 Du Tianpeng . . 3 Liu Zhuguo . . 4 Wu Qiaoling . . 5 Feng Guixue . . 6 Dong Mingxin . . 7 Zhou Xiaowei . . 8 Jiang Ling . . 9 Dai Qiuyun . . stop_ _Journal_abbreviation Peptides _Journal_name_full Peptides _Journal_volume 81 _Journal_issue . _Journal_ISSN 0196-9781 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15 _Page_last 20 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conotoxin Im10A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Im10A $Im10A 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_Im10A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Im10A _Molecular_mass 1239.472 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; NTICCEGCMCY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 THR 3 3 ILE 4 4 CYS 5 5 CYS 6 6 GLU 7 7 GLY 8 8 CYS 9 9 MET 10 10 CYS 11 11 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Im10A 'Conus imperialis' 35631 Eukaryota Metazoa Conus imperialis 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 $Im10A '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Im10A . mM 0.3 0.5 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ 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_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 5.5 . pH temperature 298 . K 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 Im10A _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 2 2 THR H H 8.287 0.004 1 2 2 2 THR HA H 4.270 0.077 1 3 2 2 THR HB H 4.082 0.004 1 4 2 2 THR HG2 H 1.115 0.009 1 5 3 3 ILE H H 8.229 0.002 1 6 3 3 ILE HA H 4.084 0.003 1 7 3 3 ILE HB H 1.768 0.003 1 8 3 3 ILE HD1 H 0.788 0.008 1 9 3 3 ILE HG12 H 1.103 0.006 2 10 3 3 ILE HG13 H 1.103 0.006 2 11 3 3 ILE HG2 H 1.386 0.003 1 12 4 4 CYS H H 8.500 0.002 1 13 4 4 CYS HA H 4.711 0.003 1 14 4 4 CYS HB2 H 2.979 0.002 2 15 4 4 CYS HB3 H 2.979 0.002 2 16 5 5 CYS H H 8.045 0.002 1 17 5 5 CYS HA H 4.513 0.002 1 18 5 5 CYS HB2 H 3.471 0.004 1 19 5 5 CYS HB3 H 3.119 0.002 1 20 6 6 GLU H H 8.698 0.002 1 21 6 6 GLU HA H 4.038 0.003 1 22 6 6 GLU HB2 H 1.920 0.004 2 23 6 6 GLU HB3 H 1.920 0.004 2 24 6 6 GLU HG2 H 2.204 0.002 1 25 6 6 GLU HG3 H 2.204 0.002 1 26 7 7 GLY H H 8.861 0.001 1 27 7 7 GLY HA2 H 4.045 0.010 2 28 7 7 GLY HA3 H 3.691 0.003 2 29 8 8 CYS H H 7.843 0.001 1 30 8 8 CYS HA H 4.317 0.005 1 31 8 8 CYS HB2 H 3.599 0.003 2 32 8 8 CYS HB3 H 3.140 0.003 2 33 9 9 MET H H 8.622 0.001 1 34 9 9 MET HA H 4.434 0.004 1 35 9 9 MET HB2 H 1.880 0.002 2 36 9 9 MET HB3 H 1.880 0.002 2 37 9 9 MET HG2 H 2.420 0.003 2 38 9 9 MET HG3 H 2.420 0.003 2 39 10 10 CYS H H 8.404 0.001 1 40 10 10 CYS HA H 4.588 0.004 1 41 10 10 CYS HB2 H 3.266 0.002 2 42 10 10 CYS HB3 H 2.773 0.002 2 43 11 11 TYR H H 8.152 0.001 1 44 11 11 TYR HA H 4.485 0.003 1 45 11 11 TYR HB2 H 3.048 0.002 2 46 11 11 TYR HB3 H 2.829 0.003 2 47 11 11 TYR HD1 H 7.068 0.001 3 48 11 11 TYR HD2 H 7.068 0.001 3 49 11 11 TYR HE1 H 6.759 0.001 3 50 11 11 TYR HE2 H 6.759 0.001 3 stop_ save_