data_36177 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of omega conotoxin Bu8 ; _BMRB_accession_number 36177 _BMRB_flat_file_name bmr36177.str _Entry_type original _Submission_date 2018-04-11 _Accession_date 2018-06-13 _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 Liu X. . . 2 Jiang L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-15 original BMRB . stop_ _Original_release_date 2018-06-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of omega conotoxin bu8 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu X. . . 2 Jiang L. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Omega-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 Omega-conotoxin _Molecular_mass 2767.225 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; CKRKGSSCRRTSYDCCTGSC RNGKCX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 LYS 3 3 ARG 4 4 LYS 5 5 GLY 6 6 SER 7 7 SER 8 8 CYS 9 9 ARG 10 10 ARG 11 11 THR 12 12 SER 13 13 TYR 14 14 ASP 15 15 CYS 16 16 CYS 17 17 THR 18 18 GLY 19 19 SER 20 20 CYS 21 21 ARG 22 22 ASN 23 23 GLY 24 24 LYS 25 25 CYS 26 26 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 NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Bubble cone' 89438 Eukaryota Metazoa Conus bullatus 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 'ionic strength' 250 . mM pH 3.5 . pH pressure 1 . atm temperature 298 . 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 DSS H 1 'methyl protons' ppm 0.63 external direct . . . 1.00 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 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 2 2 LYS H H 9.086 0.000 . 2 2 2 LYS HA H 4.365 0.000 . 3 2 2 LYS HB2 H 1.665 0.000 . 4 2 2 LYS HB3 H 1.665 0.000 . 5 2 2 LYS HG2 H 1.115 0.000 . 6 2 2 LYS HG3 H 1.115 0.000 . 7 2 2 LYS HD2 H 1.487 0.000 . 8 2 2 LYS HD3 H 1.487 0.000 . 9 3 3 ARG H H 9.086 0.000 . 10 3 3 ARG HA H 4.404 0.000 . 11 3 3 ARG HB2 H 1.672 0.000 . 12 3 3 ARG HB3 H 1.658 0.000 . 13 3 3 ARG HG2 H 1.305 0.000 . 14 3 3 ARG HG3 H 1.178 0.000 . 15 3 3 ARG HD2 H 3.082 0.000 . 16 3 3 ARG HD3 H 3.060 0.000 . 17 4 4 LYS H H 8.679 0.000 . 18 4 4 LYS HA H 3.941 0.000 . 19 4 4 LYS HB2 H 1.748 0.000 . 20 4 4 LYS HB3 H 1.658 0.000 . 21 4 4 LYS HG2 H 1.324 0.000 . 22 4 4 LYS HG3 H 1.178 0.000 . 23 4 4 LYS HD2 H 1.520 0.000 . 24 4 4 LYS HD3 H 1.520 0.000 . 25 4 4 LYS HE2 H 3.016 0.000 . 26 4 4 LYS HE3 H 3.016 0.000 . 27 5 5 GLY H H 8.465 0.000 . 28 5 5 GLY HA2 H 3.560 0.000 . 29 5 5 GLY HA3 H 3.560 0.000 . 30 6 6 SER H H 7.745 0.000 . 31 6 6 SER HA H 4.307 0.000 . 32 6 6 SER HB2 H 3.710 0.000 . 33 6 6 SER HB3 H 3.641 0.000 . 34 7 7 SER H H 8.547 0.000 . 35 7 7 SER HA H 4.727 0.000 . 36 7 7 SER HB2 H 3.725 0.000 . 37 7 7 SER HB3 H 3.686 0.000 . 38 8 8 CYS H H 8.014 0.000 . 39 8 8 CYS HA H 4.726 0.000 . 40 8 8 CYS HB2 H 2.930 0.000 . 41 8 8 CYS HB3 H 2.758 0.000 . 42 9 9 ARG H H 8.359 0.000 . 43 9 9 ARG HA H 4.315 0.000 . 44 9 9 ARG HB2 H 1.650 0.000 . 45 9 9 ARG HB3 H 1.650 0.000 . 46 9 9 ARG HG2 H 1.499 0.000 . 47 9 9 ARG HG3 H 1.393 0.000 . 48 9 9 ARG HD2 H 2.945 0.000 . 49 9 9 ARG HD3 H 2.945 0.000 . 50 9 9 ARG HE H 7.003 0.000 . 51 10 10 ARG H H 8.745 0.000 . 52 10 10 ARG HA H 3.772 0.000 . 53 10 10 ARG HB2 H 1.669 0.000 . 54 10 10 ARG HB3 H 1.669 0.000 . 55 10 10 ARG HG2 H 1.489 0.000 . 56 10 10 ARG HG3 H 1.402 0.000 . 57 10 10 ARG HD2 H 3.067 0.000 . 58 10 10 ARG HD3 H 3.011 0.000 . 59 10 10 ARG HE H 7.078 0.000 . 60 11 11 THR H H 7.554 0.000 . 61 11 11 THR HA H 4.247 0.000 . 62 11 11 THR HB H 3.861 0.000 . 63 11 11 THR HG2 H 0.996 0.000 . 64 12 12 SER H H 7.519 0.000 . 65 12 12 SER HA H 4.206 0.000 . 66 12 12 SER HB2 H 3.608 0.000 . 67 12 12 SER HB3 H 3.564 0.000 . 68 13 13 TYR H H 7.924 0.000 . 69 13 13 TYR HA H 4.390 0.000 . 70 13 13 TYR HB2 H 3.038 0.000 . 71 13 13 TYR HB3 H 2.721 0.000 . 72 13 13 TYR HD1 H 6.906 0.000 . 73 13 13 TYR HD2 H 6.891 0.000 . 74 14 14 ASP H H 7.918 0.000 . 75 14 14 ASP HA H 4.208 0.000 . 76 14 14 ASP HB2 H 3.600 0.000 . 77 14 14 ASP HB3 H 3.563 0.000 . 78 15 15 CYS H H 7.932 0.000 . 79 15 15 CYS HA H 4.597 0.000 . 80 15 15 CYS HB2 H 2.724 0.000 . 81 15 15 CYS HB3 H 2.402 0.000 . 82 16 16 CYS H H 8.346 0.000 . 83 16 16 CYS HA H 4.659 0.000 . 84 16 16 CYS HB2 H 2.967 0.000 . 85 16 16 CYS HB3 H 2.454 0.000 . 86 17 17 THR H H 8.062 0.000 . 87 17 17 THR HA H 4.265 0.000 . 88 17 17 THR HB H 3.924 0.000 . 89 17 17 THR HG2 H 0.931 0.000 . 90 18 18 GLY H H 8.203 0.000 . 91 18 18 GLY HA2 H 3.900 0.000 . 92 18 18 GLY HA3 H 3.626 0.000 . 93 19 19 SER H H 8.053 0.000 . 94 19 19 SER HA H 4.484 0.000 . 95 19 19 SER HB2 H 3.588 0.000 . 96 19 19 SER HB3 H 3.507 0.000 . 97 20 20 CYS H H 8.530 0.000 . 98 20 20 CYS HA H 4.493 0.000 . 99 20 20 CYS HB2 H 2.652 0.000 . 100 20 20 CYS HB3 H 2.652 0.000 . 101 21 21 ARG H H 8.404 0.000 . 102 21 21 ARG HA H 4.422 0.000 . 103 21 21 ARG HB2 H 1.566 0.000 . 104 21 21 ARG HB3 H 1.566 0.000 . 105 21 21 ARG HG2 H 1.401 0.000 . 106 21 21 ARG HG3 H 1.301 0.000 . 107 21 21 ARG HD2 H 2.984 0.000 . 108 21 21 ARG HD3 H 2.984 0.000 . 109 21 21 ARG HE H 6.993 0.000 . 110 22 22 ASN H H 9.288 0.000 . 111 22 22 ASN HA H 4.171 0.000 . 112 22 22 ASN HB2 H 2.825 0.000 . 113 22 22 ASN HB3 H 2.600 0.000 . 114 23 23 GLY H H 8.197 0.000 . 115 23 23 GLY HA2 H 3.928 0.000 . 116 23 23 GLY HA3 H 3.600 0.000 . 117 24 24 LYS H H 7.533 0.000 . 118 24 24 LYS HA H 5.067 0.000 . 119 24 24 LYS HB2 H 1.445 0.000 . 120 24 24 LYS HB3 H 1.280 0.000 . 121 24 24 LYS HG2 H 1.168 0.000 . 122 24 24 LYS HG3 H 1.058 0.000 . 123 24 24 LYS HD2 H 1.288 0.000 . 124 24 24 LYS HD3 H 1.288 0.000 . 125 24 24 LYS HZ H 6.787 0.000 . 126 25 25 CYS H H 8.592 0.000 . 127 25 25 CYS HA H 4.641 0.000 . 128 25 25 CYS HB2 H 3.060 0.000 . 129 25 25 CYS HB3 H 2.587 0.000 . stop_ save_