data_19923 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for BuIIIB[C5U,C17U,C6A,C23A] ; _BMRB_accession_number 19923 _BMRB_flat_file_name bmr19923.str _Entry_type original _Submission_date 2014-04-18 _Accession_date 2014-04-18 _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 Green Brad R. . 2 Zhang Min-min . . 3 Chhabra Sandeep . . 4 Robinson Samuel . . 5 Wilson Michael . . 6 Redding Addison . . 7 Olivera Baldomero M. . 8 Yoshikami Doju . . 9 Bulaj Grzegorz . . 10 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-12 original BMRB . stop_ _Original_release_date 2014-04-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interactions of disulfide-deficient selenocysteine analogs of mu-conotoxin BuIIIB with the alpha-subunit of the voltage-gated sodium channel subtype 1.3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24814369 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Green Brad R. . 2 Zhang Min-Min . . 3 Chhabra Sandeep . . 4 Robinson Samuel D. . 5 Wilson Michael J. . 6 Redding Addison . . 7 Olivera Baldomero M. . 8 Yoshikami Doju . . 9 Bulaj Grzegorz . . 10 Norton Raymond S. . stop_ _Journal_abbreviation 'FEBS J' _Journal_name_full 'The FEBS journal' _Journal_volume 281 _Journal_issue 13 _Journal_ISSN 1742-4658 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2885 _Page_last 2898 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BuIIB[C5U,C17U,C6A,C23A] _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BuIIB[C5U,C17U,C6A,C23A] $BuIIIB-C5U-C17U-C6A-C23A 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_BuIIIB-C5U-C17U-C6A-C23A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BuIIIB[C5U,C17U,C6A,C23A] _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; VGERXAKNGKRGCGRWXRDH SRAC ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLY 3 GLU 4 ARG 5 SEC 6 ALA 7 LYS 8 ASN 9 GLY 10 LYS 11 ARG 12 GLY 13 CYS 14 GLY 15 ARG 16 TRP 17 SEC 18 ARG 19 ASP 20 HIS 21 SER 22 ARG 23 ALA 24 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEC _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common SELENOCYSTEINE _BMRB_code SEC _PDB_code SEC _Standard_residue_derivative . _Molecular_mass 168.053 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? SE SE SE . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HE HE H . 0 . ? HXT HXT 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB SE ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SE HE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BuIIIB-C5U-C17U-C6A-C23A . . . . . . 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 $BuIIIB-C5U-C17U-C6A-C23A '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 $BuIIIB-C5U-C17U-C6A-C23A 160 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_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_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 pressure 1 . atm temperature 273 . 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 dioxane H 1 protons ppm 3.75 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 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 BuIIB[C5U,C17U,C6A,C23A] _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 VAL HA H 3.841 0.002 1 2 1 1 VAL HB H 2.198 0.006 1 3 1 1 VAL HG2 H 1.013 0.001 1 4 2 2 GLY H H 8.615 0.002 1 5 2 2 GLY HA3 H 3.965 0.000 1 6 3 3 GLU H H 8.318 0.001 1 7 3 3 GLU HA H 4.279 0.003 1 8 3 3 GLU HB2 H 1.974 0.001 2 9 3 3 GLU HB3 H 1.894 0.002 2 10 3 3 GLU HG3 H 2.306 0.001 1 11 4 4 ARG H H 8.425 0.001 1 12 4 4 ARG HA H 4.339 0.003 1 13 4 4 ARG HB3 H 1.816 0.008 1 14 4 4 ARG HG3 H 1.611 0.000 1 15 4 4 ARG HD3 H 3.120 0.005 1 16 4 4 ARG HE H 7.080 0.000 1 17 5 5 SEC H H 8.477 0.001 1 18 5 5 SEC HA H 4.685 0.001 1 19 5 5 SEC HB2 H 3.236 0.002 2 20 5 5 SEC HB3 H 3.366 0.006 2 21 6 6 ALA H H 8.231 0.002 1 22 6 6 ALA HA H 4.348 0.000 1 23 6 6 ALA HB H 1.389 0.002 1 24 7 7 LYS H H 8.266 0.001 1 25 7 7 LYS HA H 4.227 0.001 1 26 7 7 LYS HB3 H 1.823 0.001 1 27 7 7 LYS HG3 H 1.426 0.006 1 28 7 7 LYS HD3 H 1.666 0.003 1 29 7 7 LYS HE3 H 2.975 0.001 1 30 7 7 LYS HZ H 7.481 0.001 1 31 8 8 ASN H H 8.273 0.001 1 32 8 8 ASN HA H 4.711 0.003 1 33 8 8 ASN HB2 H 2.795 0.004 2 34 8 8 ASN HB3 H 2.835 0.001 2 35 8 8 ASN HD21 H 6.846 0.001 1 36 8 8 ASN HD22 H 7.504 0.001 1 37 9 9 GLY H H 8.257 0.004 1 38 9 9 GLY HA2 H 3.978 0.000 2 39 9 9 GLY HA3 H 3.930 0.000 2 40 10 10 LYS H H 8.262 0.000 1 41 10 10 LYS HA H 4.267 0.001 1 42 10 10 LYS HB3 H 1.824 0.000 1 43 10 10 LYS HG3 H 1.432 0.000 1 44 10 10 LYS HD3 H 1.661 0.001 1 45 10 10 LYS HE3 H 2.990 0.005 1 46 10 10 LYS HZ H 7.479 0.000 1 47 11 11 ARG H H 8.239 0.001 1 48 11 11 ARG HA H 4.326 0.002 1 49 11 11 ARG HB3 H 1.893 0.000 1 50 11 11 ARG HG3 H 1.653 0.000 1 51 11 11 ARG HD3 H 3.195 0.001 1 52 11 11 ARG HE H 7.147 0.000 1 53 12 12 GLY H H 8.158 0.001 1 54 12 12 GLY HA3 H 4.001 0.000 1 55 13 13 CYS H H 8.354 0.000 1 56 13 13 CYS HA H 4.764 0.001 1 57 13 13 CYS HB2 H 3.092 0.000 2 58 13 13 CYS HB3 H 3.242 0.004 2 59 14 14 GLY H H 8.372 0.000 1 60 14 14 GLY HA2 H 3.997 0.000 2 61 14 14 GLY HA3 H 3.953 0.000 2 62 15 15 ARG H H 8.288 0.001 1 63 15 15 ARG HA H 3.941 0.001 1 64 15 15 ARG HB2 H 1.566 0.005 2 65 15 15 ARG HB3 H 1.648 0.001 2 66 15 15 ARG HG3 H 1.290 0.002 1 67 15 15 ARG HD3 H 3.001 0.002 1 68 15 15 ARG HE H 7.021 0.001 1 69 16 16 TRP H H 8.164 0.001 1 70 16 16 TRP HA H 4.613 0.004 1 71 16 16 TRP HB2 H 3.401 0.001 2 72 16 16 TRP HB3 H 3.279 0.001 2 73 16 16 TRP HD1 H 7.253 0.001 1 74 16 16 TRP HE1 H 10.070 0.000 1 75 16 16 TRP HE3 H 7.575 0.002 1 76 16 16 TRP HZ2 H 7.331 0.001 1 77 16 16 TRP HZ3 H 7.113 0.001 1 78 16 16 TRP HH2 H 7.157 0.000 1 79 17 17 SEC H H 8.102 0.002 1 80 17 17 SEC HA H 4.473 0.003 1 81 17 17 SEC HB2 H 3.230 0.000 2 82 17 17 SEC HB3 H 3.352 0.003 2 83 18 18 ARG H H 8.318 0.001 1 84 18 18 ARG HA H 4.167 0.004 1 85 18 18 ARG HB3 H 1.838 0.000 1 86 18 18 ARG HG2 H 1.836 0.001 2 87 18 18 ARG HG3 H 1.660 0.000 2 88 18 18 ARG HD3 H 3.193 0.001 1 89 18 18 ARG HE H 7.146 0.001 1 90 19 19 ASP H H 8.043 0.001 1 91 19 19 ASP HA H 4.551 0.000 1 92 19 19 ASP HB3 H 2.635 0.001 1 93 20 20 HIS H H 8.123 0.001 1 94 20 20 HIS HA H 4.572 0.001 1 95 20 20 HIS HB2 H 3.236 0.001 2 96 20 20 HIS HB3 H 2.685 0.002 2 97 20 20 HIS HD1 H 7.052 0.001 1 98 20 20 HIS HE1 H 8.425 0.000 1 99 21 21 SER H H 8.083 0.001 1 100 21 21 SER HA H 4.494 0.001 1 101 21 21 SER HB2 H 3.967 0.003 2 102 21 21 SER HB3 H 3.891 0.002 2 103 22 22 ARG H H 8.437 0.000 1 104 22 22 ARG HA H 4.311 0.000 1 105 22 22 ARG HB3 H 1.895 0.003 1 106 22 22 ARG HG3 H 1.643 0.002 1 107 22 22 ARG HD3 H 3.190 0.001 1 108 22 22 ARG HE H 7.147 0.000 1 109 23 23 ALA H H 8.182 0.002 1 110 23 23 ALA HA H 4.279 0.003 1 111 23 23 ALA HB H 1.373 0.001 1 112 24 24 CYS H H 7.956 0.003 1 113 24 24 CYS HA H 4.596 0.001 1 114 24 24 CYS HB2 H 3.201 0.000 2 115 24 24 CYS HB3 H 2.990 0.000 2 stop_ save_