data_18206 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conotoxin analogue [D-Ala2]BuIIIB ; _BMRB_accession_number 18206 _BMRB_flat_file_name bmr18206.str _Entry_type original _Submission_date 2012-01-21 _Accession_date 2012-01-21 _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 Kuang Zhihe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 141 "13C chemical shifts" 71 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mammalian neuronal sodium channel blocker Mu-conotoxin BuIIIB has a structured N-terminus that influences potency.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23557677 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuang Zhihe . . 2 Zhang Min-Min . . 3 Gupta Kallol . . 4 Gajewiak Joanna . . 5 Gulyas Jozsef . . 6 Balaram Padmanabhan . . 7 Rivier Jean E. . 8 Olivera Baldomero M. . 9 Yoshikami Doju . . 10 Bulaj Grzegorz . . 11 Norton Raymond S. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 8 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1344 _Page_last 1351 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Conotoxin analogue [D-Ala2]BuIIIB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Conotoxin analogue [D-Ala2]BuIIIB' $D-Ala2_BuIIIB 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_D-Ala2_BuIIIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common [D-Ala2]BuIIIB _Molecular_mass 2792.297 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; VAERCCKNGKRGCGRWCRDH SRCC ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ALA 3 GLU 4 ARG 5 CYS 6 CYS 7 LYS 8 ASN 9 GLY 10 LYS 11 ARG 12 GLY 13 CYS 14 GLY 15 ARG 16 TRP 17 CYS 18 ARG 19 ASP 20 HIS 21 SER 22 ARG 23 CYS 24 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 $D-Ala2_BuIIIB . . . . . . 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 $D-Ala2_BuIIIB '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 $D-Ala2_BuIIIB 1.2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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 processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TCI cryoprobe' 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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 'Conotoxin analogue [D-Ala2]BuIIIB' _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 3.747 0.020 1 2 1 1 VAL HB H 2.168 0.020 1 3 1 1 VAL HG1 H 1.026 0.020 2 4 1 1 VAL HG2 H 1.026 0.020 2 5 1 1 VAL CA C 61.741 0.400 1 6 1 1 VAL CB C 32.836 0.400 1 7 1 1 VAL CG1 C 20.405 0.400 2 8 1 1 VAL CG2 C 19.721 0.400 2 9 2 2 ALA CA C 52.960 0.400 1 10 2 2 ALA CB C 19.504 0.400 1 11 2 2 ALA H H 8.954 0.020 1 12 2 2 ALA HA H 4.223 0.020 1 13 2 2 ALA HB H 1.447 0.020 1 14 2 2 ALA N N 127.641 0.400 1 15 3 3 GLU H H 8.876 0.020 1 16 3 3 GLU HA H 4.050 0.020 1 17 3 3 GLU HB2 H 2.034 0.020 2 18 3 3 GLU HB3 H 2.034 0.020 2 19 3 3 GLU HG2 H 2.384 0.020 2 20 3 3 GLU HG3 H 2.197 0.020 2 21 3 3 GLU CA C 59.431 0.400 1 22 3 3 GLU CB C 29.019 0.400 1 23 3 3 GLU CG C 36.915 0.400 1 24 3 3 GLU N N 120.577 0.400 1 25 4 4 ARG H H 8.773 0.020 1 26 4 4 ARG HA H 4.306 0.020 1 27 4 4 ARG HB2 H 1.928 0.020 2 28 4 4 ARG HB3 H 1.873 0.020 2 29 4 4 ARG HG2 H 1.658 0.020 2 30 4 4 ARG HG3 H 1.631 0.020 2 31 4 4 ARG HD2 H 3.132 0.020 2 32 4 4 ARG HD3 H 3.132 0.020 2 33 4 4 ARG HE H 7.174 0.020 1 34 4 4 ARG CA C 57.199 0.400 1 35 4 4 ARG CB C 30.238 0.400 1 36 4 4 ARG CG C 27.064 0.400 1 37 4 4 ARG CD C 43.457 0.400 1 38 4 4 ARG N N 120.207 0.400 1 39 5 5 CYS H H 8.433 0.020 1 40 5 5 CYS HA H 4.769 0.020 1 41 5 5 CYS HB2 H 3.242 0.020 2 42 5 5 CYS HB3 H 3.154 0.020 2 43 5 5 CYS CA C 56.095 0.400 1 44 5 5 CYS CB C 39.361 0.400 1 45 5 5 CYS N N 118.725 0.400 1 46 6 6 CYS H H 8.334 0.020 1 47 6 6 CYS HA H 4.564 0.020 1 48 6 6 CYS HB2 H 3.520 0.020 2 49 6 6 CYS HB3 H 3.134 0.020 2 50 6 6 CYS CA C 56.254 0.400 1 51 6 6 CYS CB C 43.014 0.400 1 52 6 6 CYS N N 115.197 0.400 1 53 7 7 LYS H H 7.978 0.020 1 54 7 7 LYS HA H 4.325 0.020 1 55 7 7 LYS HB2 H 1.879 0.020 2 56 7 7 LYS HB3 H 1.781 0.020 2 57 7 7 LYS HG2 H 1.398 0.020 2 58 7 7 LYS HG3 H 1.398 0.020 2 59 7 7 LYS HD2 H 1.663 0.020 2 60 7 7 LYS HD3 H 1.663 0.020 2 61 7 7 LYS HE2 H 2.977 0.020 2 62 7 7 LYS HE3 H 2.977 0.020 2 63 7 7 LYS CA C 56.907 0.400 1 64 7 7 LYS CB C 32.909 0.400 1 65 7 7 LYS CG C 24.733 0.400 1 66 7 7 LYS CD C 29.167 0.400 1 67 7 7 LYS CE C 42.055 0.400 1 68 7 7 LYS N N 120.670 0.400 1 69 8 8 ASN H H 8.646 0.020 1 70 8 8 ASN HA H 4.803 0.020 1 71 8 8 ASN HB2 H 2.905 0.020 2 72 8 8 ASN HB3 H 2.725 0.020 2 73 8 8 ASN HD21 H 7.074 0.020 2 74 8 8 ASN HD22 H 7.721 0.020 2 75 8 8 ASN CA C 53.212 0.400 1 76 8 8 ASN CB C 38.828 0.400 1 77 8 8 ASN N N 117.984 0.400 1 78 8 8 ASN ND2 N 113.462 0.400 1 79 9 9 GLY H H 8.335 0.020 1 80 9 9 GLY HA2 H 3.817 0.020 2 81 9 9 GLY HA3 H 4.087 0.020 2 82 9 9 GLY CA C 45.747 0.400 1 83 9 9 GLY N N 108.754 0.400 1 84 10 10 LYS H H 8.623 0.020 1 85 10 10 LYS HA H 4.281 0.020 1 86 10 10 LYS HB2 H 1.825 0.020 2 87 10 10 LYS HB3 H 1.825 0.020 2 88 10 10 LYS HG2 H 1.480 0.020 2 89 10 10 LYS HG3 H 1.480 0.020 2 90 10 10 LYS HD2 H 1.694 0.020 2 91 10 10 LYS HD3 H 1.694 0.020 2 92 10 10 LYS HE2 H 2.989 0.020 2 93 10 10 LYS HE3 H 2.989 0.020 2 94 10 10 LYS CA C 57.687 0.400 1 95 10 10 LYS CB C 29.933 0.400 1 96 10 10 LYS CG C 25.139 0.400 1 97 10 10 LYS CD C 29.255 0.400 1 98 10 10 LYS CE C 42.205 0.400 1 99 10 10 LYS N N 121.997 0.400 1 100 11 11 ARG H H 8.339 0.020 1 101 11 11 ARG HA H 4.263 0.020 1 102 11 11 ARG HB2 H 1.926 0.020 2 103 11 11 ARG HB3 H 1.871 0.020 2 104 11 11 ARG HG2 H 1.717 0.020 2 105 11 11 ARG HG3 H 1.665 0.020 2 106 11 11 ARG HD2 H 3.233 0.020 2 107 11 11 ARG HD3 H 3.233 0.020 2 108 11 11 ARG HE H 7.256 0.020 1 109 11 11 ARG CA C 57.382 0.400 1 110 11 11 ARG CB C 30.037 0.400 1 111 11 11 ARG CG C 27.091 0.400 1 112 11 11 ARG CD C 43.161 0.400 1 113 11 11 ARG N N 119.929 0.400 1 114 12 12 GLY H H 8.099 0.020 1 115 12 12 GLY HA2 H 3.920 0.020 2 116 12 12 GLY HA3 H 4.114 0.020 2 117 12 12 GLY CA C 45.302 0.400 1 118 12 12 GLY N N 107.982 0.400 1 119 13 13 CYS H H 8.172 0.020 1 120 13 13 CYS HA H 4.723 0.020 1 121 13 13 CYS HB2 H 3.342 0.020 2 122 13 13 CYS HB3 H 3.118 0.020 2 123 13 13 CYS CA C 56.283 0.400 1 124 13 13 CYS CB C 43.127 0.400 1 125 13 13 CYS N N 118.834 0.400 1 126 14 14 GLY H H 8.499 0.020 1 127 14 14 GLY HA2 H 3.964 0.020 2 128 14 14 GLY HA3 H 4.276 0.020 2 129 14 14 GLY CA C 44.409 0.400 1 130 14 14 GLY N N 111.154 0.400 1 131 15 15 ARG H H 8.601 0.020 1 132 15 15 ARG HA H 3.813 0.020 1 133 15 15 ARG HB2 H 1.923 0.020 2 134 15 15 ARG HB3 H 1.923 0.020 2 135 15 15 ARG HG2 H 1.722 0.020 2 136 15 15 ARG HG3 H 1.616 0.020 2 137 15 15 ARG HD2 H 3.230 0.020 2 138 15 15 ARG HD3 H 3.230 0.020 2 139 15 15 ARG HE H 7.582 0.020 1 140 15 15 ARG CA C 60.119 0.400 1 141 15 15 ARG CB C 30.358 0.400 1 142 15 15 ARG CG C 26.945 0.400 1 143 15 15 ARG CD C 43.338 0.400 1 144 15 15 ARG N N 119.836 0.400 1 145 16 16 TRP H H 8.787 0.020 1 146 16 16 TRP HA H 4.410 0.020 1 147 16 16 TRP HB2 H 3.387 0.020 2 148 16 16 TRP HB3 H 3.387 0.020 2 149 16 16 TRP HD1 H 7.256 0.020 1 150 16 16 TRP HE1 H 10.086 0.020 1 151 16 16 TRP HE3 H 7.475 0.020 1 152 16 16 TRP HZ2 H 7.097 0.020 1 153 16 16 TRP HZ3 H 7.057 0.020 1 154 16 16 TRP HH2 H 7.065 0.020 1 155 16 16 TRP CA C 62.943 0.400 1 156 16 16 TRP CB C 28.730 0.400 1 157 16 16 TRP CD1 C 127.183 0.400 1 158 16 16 TRP CE3 C 120.929 0.400 1 159 16 16 TRP CZ2 C 113.352 0.400 1 160 16 16 TRP CZ3 C 122.015 0.400 1 161 16 16 TRP CH2 C 121.926 0.400 1 162 16 16 TRP N N 118.904 0.400 1 163 16 16 TRP NE1 N 130.543 0.400 1 164 17 17 CYS H H 9.016 0.020 1 165 17 17 CYS HA H 4.433 0.020 1 166 17 17 CYS HB2 H 3.318 0.020 2 167 17 17 CYS HB3 H 3.127 0.020 2 168 17 17 CYS CA C 59.092 0.400 1 169 17 17 CYS CB C 38.551 0.400 1 170 17 17 CYS N N 118.726 0.400 1 171 18 18 ARG H H 8.824 0.020 1 172 18 18 ARG HA H 3.947 0.020 1 173 18 18 ARG HB2 H 1.911 0.020 2 174 18 18 ARG HB3 H 1.810 0.020 2 175 18 18 ARG HG2 H 1.512 0.020 2 176 18 18 ARG HG3 H 1.512 0.020 2 177 18 18 ARG HD2 H 3.240 0.020 2 178 18 18 ARG HD3 H 3.240 0.020 2 179 18 18 ARG HE H 7.280 0.020 1 180 18 18 ARG CA C 59.992 0.400 1 181 18 18 ARG CB C 29.956 0.400 1 182 18 18 ARG CG C 28.327 0.400 1 183 18 18 ARG CD C 43.382 0.400 1 184 18 18 ARG N N 121.997 0.400 1 185 19 19 ASP H H 7.677 0.020 1 186 19 19 ASP HA H 4.441 0.020 1 187 19 19 ASP HB2 H 2.344 0.020 2 188 19 19 ASP HB3 H 2.072 0.020 2 189 19 19 ASP CA C 55.307 0.400 1 190 19 19 ASP CB C 40.997 0.400 1 191 19 19 ASP N N 116.281 0.400 1 192 20 20 HIS H H 7.523 0.020 1 193 20 20 HIS HA H 4.491 0.020 1 194 20 20 HIS HB2 H 2.773 0.020 2 195 20 20 HIS HB3 H 1.305 0.020 2 196 20 20 HIS HD2 H 6.459 0.020 1 197 20 20 HIS HE1 H 8.259 0.020 1 198 20 20 HIS CA C 56.841 0.400 1 199 20 20 HIS CB C 29.262 0.400 1 200 20 20 HIS CD2 C 119.865 0.400 1 201 20 20 HIS CE1 C 135.604 0.400 1 202 20 20 HIS N N 113.786 0.400 1 203 21 21 SER H H 8.084 0.020 1 204 21 21 SER HA H 4.868 0.020 1 205 21 21 SER HB2 H 4.021 0.020 2 206 21 21 SER HB3 H 3.937 0.020 2 207 21 21 SER CA C 57.831 0.400 1 208 21 21 SER CB C 66.406 0.400 1 209 21 21 SER N N 115.298 0.400 1 210 22 22 ARG H H 9.189 0.020 1 211 22 22 ARG HA H 4.412 0.020 1 212 22 22 ARG HB2 H 1.996 0.020 2 213 22 22 ARG HB3 H 1.798 0.020 2 214 22 22 ARG HG2 H 1.684 0.020 2 215 22 22 ARG HG3 H 1.684 0.020 2 216 22 22 ARG HD2 H 3.204 0.020 2 217 22 22 ARG HD3 H 3.204 0.020 2 218 22 22 ARG HE H 7.253 0.020 1 219 22 22 ARG CA C 57.038 0.400 1 220 22 22 ARG CB C 29.778 0.400 1 221 22 22 ARG CG C 27.082 0.400 1 222 22 22 ARG CD C 43.153 0.400 1 223 22 22 ARG N N 125.670 0.400 1 224 23 23 CYS H H 8.338 0.020 1 225 23 23 CYS HA H 4.497 0.020 1 226 23 23 CYS HB2 H 3.451 0.020 2 227 23 23 CYS HB3 H 3.253 0.020 2 228 23 23 CYS CA C 56.829 0.400 1 229 23 23 CYS CB C 44.527 0.400 1 230 23 23 CYS N N 116.441 0.400 1 231 24 24 CYS H H 7.803 0.020 1 232 24 24 CYS HA H 4.680 0.020 1 233 24 24 CYS HB2 H 3.183 0.020 2 234 24 24 CYS HB3 H 2.919 0.020 2 235 24 24 CYS CA C 55.303 0.400 1 236 24 24 CYS CB C 41.478 0.400 1 237 24 24 CYS N N 118.941 0.400 1 stop_ save_