data_30385 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of conotoxin reg3b ; _BMRB_accession_number 30385 _BMRB_flat_file_name bmr30385.str _Entry_type original _Submission_date 2017-12-18 _Accession_date 2017-12-18 _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 Mari F. . . 2 Dovell S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-07 update BMRB 'update entry citation' 2018-01-19 original author 'original release' stop_ _Original_release_date 2018-01-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural plasticity of mini-M conotoxins - expression of all mini-M subtypes by Conus regius. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29283511 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Franco Aldo . . 2 Dovell Sanaz . . 3 Moller Carolina . . 4 Grandal Meghan . . 5 Clark Evan . . 6 Mari Frank . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 285 _Journal_issue 5 _Journal_ISSN 1742-4658 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 887 _Page_last 902 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Conotoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1678.076 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; CCTALCSRYHCLPCC ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 CYS 3 THR 4 ALA 5 LEU 6 CYS 7 SER 8 ARG 9 TYR 10 HIS 11 CYS 12 LEU 13 PRO 14 CYS 15 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 _Details $entity_1 'Crown cone' 101314 Eukaryota Metazoa Conus regius 'venom duct' 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_1 na . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.275 mM 'natural abundance' D2O 10 % '[U-99% 2H]' TSP 0.025 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.21 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name AQUA _Version . loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_TOCSY _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _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_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_1D_1H_exchange_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H exchange' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'ionic strength is low-medium.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'ionic strength is low-medium.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details 'ionic strength is low-medium.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_NOESY 2D_TOCSY DQF-COSY '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '1D 1H exchange' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 CYS HA H 4.265 0.002 1 2 1 1 CYS HB2 H 3.310 0.005 2 3 1 1 CYS HB3 H 3.014 0.003 2 4 2 2 CYS H H 9.069 0.001 1 5 2 2 CYS HA H 4.828 0.003 1 6 2 2 CYS HB2 H 3.284 0.004 2 7 2 2 CYS HB3 H 3.235 0.004 2 8 3 3 THR H H 8.670 0.014 1 9 3 3 THR HA H 4.360 0.042 1 10 3 3 THR HB H 4.299 0.012 1 11 3 3 THR HG2 H 1.254 0.001 1 12 4 4 ALA H H 8.126 0.006 1 13 4 4 ALA HA H 4.376 0.006 1 14 4 4 ALA HB H 1.426 0.001 1 15 5 5 LEU H H 8.418 0.002 1 16 5 5 LEU HA H 4.323 0.004 1 17 5 5 LEU HB2 H 1.797 0.003 2 18 5 5 LEU HB3 H 1.796 0.003 2 19 5 5 LEU HG H 1.575 0.004 1 20 5 5 LEU HD1 H 0.928 0.005 2 21 5 5 LEU HD2 H 0.829 0.003 2 22 6 6 CYS H H 8.265 0.001 1 23 6 6 CYS HA H 4.584 0.011 1 24 6 6 CYS HB2 H 3.397 0.010 2 25 6 6 CYS HB3 H 3.259 0.003 2 26 7 7 SER H H 8.590 0.001 1 27 7 7 SER HA H 4.390 0.007 1 28 7 7 SER HB2 H 4.031 0.002 2 29 7 7 SER HB3 H 3.902 0.007 2 30 8 8 ARG HA H 4.006 0.004 1 31 8 8 ARG HB2 H 1.646 0.004 2 32 8 8 ARG HB3 H 1.446 0.006 2 33 8 8 ARG HG2 H 1.142 0.004 2 34 8 8 ARG HG3 H 0.985 0.007 2 35 8 8 ARG HD2 H 2.953 0.006 2 36 8 8 ARG HD3 H 2.954 0.005 2 37 8 8 ARG HE H 7.044 0.001 1 38 9 9 TYR H H 7.945 0.033 1 39 9 9 TYR HA H 4.529 0.002 1 40 9 9 TYR HB2 H 3.168 0.007 2 41 9 9 TYR HB3 H 2.690 0.004 2 42 9 9 TYR HD1 H 7.154 0.001 1 43 9 9 TYR HD2 H 7.154 0.001 1 44 9 9 TYR HE1 H 6.813 0.000 1 45 9 9 TYR HE2 H 6.813 0.000 1 46 10 10 HIS H H 8.044 0.003 1 47 10 10 HIS HA H 4.646 0.003 1 48 10 10 HIS HB2 H 3.357 0.005 2 49 10 10 HIS HB3 H 3.252 0.005 2 50 11 11 CYS HA H 4.655 0.005 1 51 11 11 CYS HB2 H 3.352 0.003 2 52 11 11 CYS HB3 H 2.975 0.002 2 53 12 12 LEU H H 8.233 0.002 1 54 12 12 LEU HA H 4.570 0.013 1 55 12 12 LEU HB2 H 1.559 0.028 1 56 12 12 LEU HB3 H 1.559 0.028 1 57 12 12 LEU HG H 1.420 0.004 1 58 12 12 LEU HD1 H 0.962 0.009 2 59 12 12 LEU HD2 H 0.866 0.001 2 60 13 13 PRO HA H 4.610 0.002 1 61 13 13 PRO HB2 H 2.404 0.004 2 62 13 13 PRO HB3 H 1.770 0.005 2 63 13 13 PRO HG2 H 2.100 0.003 2 64 13 13 PRO HG3 H 1.979 0.082 2 65 13 13 PRO HD2 H 3.599 0.002 2 66 13 13 PRO HD3 H 3.516 0.006 2 67 14 14 CYS H H 9.294 0.002 1 68 14 14 CYS HA H 4.940 0.003 1 69 14 14 CYS HB2 H 3.275 0.002 2 70 14 14 CYS HB3 H 3.123 0.003 2 71 15 15 CYS H H 8.627 0.005 1 72 15 15 CYS HA H 4.417 0.004 1 73 15 15 CYS HB2 H 3.352 0.005 2 74 15 15 CYS HB3 H 2.902 0.003 2 stop_ save_