data_21006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; alpha-conotoxin ImI cystathionine 2-4 ; _BMRB_accession_number 21006 _BMRB_flat_file_name bmr21006.str _Entry_type new _Submission_date 2011-04-21 _Accession_date 2011-04-21 _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 Dekan Zoltan . . 2 Vetter Irina . . 3 Daly Norelle . . 4 Lewis Richard J. . 5 Alewood Paul F. . 6 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 21007 '"alpha-conotoxin ImI cystathionine 1-3' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Alpha-Conotoxin ImI Incorporating Stable Cystathionine Bridges Maintains Full Potency and Identical Three-Dimensional Structure' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21899353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dekan Zoltan . . 2 Vetter Irina . . 3 Daly Norelle L. . 4 Craik David J. . 5 Lewis Richard J. . 6 Alewood Paul F. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 133 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15866 _Page_last 15869 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-conotoxin ImI Cystathionine 2-4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha_conotoxin_ImI_Cystathionine_2-4 $alpha_conotoxin_ImI_Cystathionine_2-4 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_alpha_conotoxin_ImI_Cystathionine_2-4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha_conotoxin_ImI_Cystathionine_2-4 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details 'Cystathionine is present between residues 3 and 12 (S of Cys3 of native sequence is substituted with CH2)' ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence GCXSDPRCAWRC loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CTT 4 SER 5 ASP 6 PRO 7 ARG 8 CYS 9 ALA 10 TRP 11 ARG 12 CYS 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 $alpha_conotoxin_ImI_Cystathionine_2-4 . . . . . . 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 $alpha_conotoxin_ImI_Cystathionine_2-4 '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 $alpha_conotoxin_ImI_Cystathionine_2-4 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_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 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 . 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 4.75 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 alpha_conotoxin_ImI_Cystathionine_2-4 _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 3.826 0.001 2 2 1 1 GLY HA3 H 3.807 0.001 2 3 2 2 CYS H H 8.892 0.001 1 4 2 2 CYS HA H 4.520 0.001 1 5 2 2 CYS HB2 H 3.292 0.002 2 6 2 2 CYS HB3 H 2.657 0.002 2 7 3 3 CTT H19 H 8.348 0.001 1 8 3 3 CTT H15 H 4.193 0.001 1 9 3 3 CTT H16 H 2.095 0.001 2 10 3 3 CTT H17 H 1.954 0.002 2 11 3 3 CTT H20 H 2.820 0.001 2 12 3 3 CTT H21 H 2.620 0.001 2 13 4 4 SER H H 7.824 0.002 1 14 4 4 SER HA H 4.477 0.001 1 15 4 4 SER HB2 H 3.937 0.003 2 16 4 4 SER HB3 H 3.827 0.002 2 17 5 5 ASP H H 7.965 0.001 1 18 5 5 ASP HA H 5.077 0.001 1 19 5 5 ASP HB2 H 3.163 0.002 2 20 5 5 ASP HB3 H 2.576 0.001 2 21 6 6 PRO HA H 4.333 0.001 1 22 6 6 PRO HB2 H 2.395 0.001 2 23 6 6 PRO HB3 H 1.965 0.001 2 24 6 6 PRO HG2 H 2.040 0.001 2 25 6 6 PRO HG3 H 2.040 0.001 2 26 6 6 PRO HD2 H 3.963 0.001 2 27 6 6 PRO HD3 H 3.963 0.001 2 28 7 7 ARG H H 8.502 0.001 1 29 7 7 ARG HA H 4.292 0.003 1 30 7 7 ARG HB2 H 1.927 0.003 2 31 7 7 ARG HB3 H 1.787 0.001 2 32 7 7 ARG HG2 H 1.681 0.003 2 33 7 7 ARG HG3 H 1.681 0.003 2 34 7 7 ARG HD2 H 3.192 0.001 2 35 7 7 ARG HD3 H 3.192 0.001 2 36 7 7 ARG HE H 7.495 0.001 1 37 8 8 CYS H H 8.050 0.001 1 38 8 8 CYS HA H 4.382 0.002 1 39 8 8 CYS HB2 H 3.765 0.002 2 40 8 8 CYS HB3 H 3.054 0.001 2 41 9 9 ALA H H 8.179 0.001 1 42 9 9 ALA HA H 4.079 0.001 1 43 9 9 ALA HB H 1.323 0.002 1 44 10 10 TRP H H 7.913 0.003 1 45 10 10 TRP HA H 4.416 0.001 1 46 10 10 TRP HB2 H 3.396 0.001 2 47 10 10 TRP HB3 H 3.151 0.002 2 48 10 10 TRP HD1 H 7.316 0.001 1 49 10 10 TRP HE1 H 10.046 0.001 1 50 10 10 TRP HZ2 H 7.426 0.002 1 51 11 11 ARG H H 7.711 0.001 1 52 11 11 ARG HA H 3.624 0.001 1 53 11 11 ARG HB2 H 1.314 0.001 2 54 11 11 ARG HB3 H 1.314 0.001 2 55 11 11 ARG HG2 H 0.317 0.001 2 56 11 11 ARG HG3 H 0.317 0.001 2 57 11 11 ARG HD2 H 2.835 0.001 2 58 11 11 ARG HD3 H 2.835 0.001 2 59 11 11 ARG HE H 7.004 0.001 1 60 12 12 CYS H H 7.898 0.001 1 61 12 12 CYS HA H 4.463 0.001 1 62 12 12 CYS HB2 H 3.109 0.004 2 63 12 12 CYS HB3 H 2.862 0.001 2 stop_ save_