data_34335 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; H-Vc7.2, H-superfamily conotoxin ; _BMRB_accession_number 34335 _BMRB_flat_file_name bmr34335.str _Entry_type original _Submission_date 2018-12-10 _Accession_date 2018-12-10 _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 Nielsen L. D. . 2 Foged M. M. . 3 Teilum K. . . 4 Ellgaard L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "13C chemical shifts" 63 "15N chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2019-04-11 original author 'original release' stop_ _Original_release_date 2019-04-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The three-dimensional structure of an H-superfamily conotoxin reveals a granulin fold arising from a common ICK cysteine framework ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30975904 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nielsen Lau D. . 2 Foged Mads M. . 3 Albert Anastasia . . 4 Bertelsen Andreas B. . 5 Soltoft Cecilie L. . 6 Robinson Samuel D. . 7 Petersen Steen V. . 8 Purcell Anthony W. . 9 Olivera Baldomero M. . 10 Norton Raymond S. . 11 Vasskog Terje . . 12 Safavi-Hemami Helena . . 13 Teilum Kaare . . 14 Ellgaard Lars . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 294 _Journal_issue 22 _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8745 _Page_last 8759 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Conotoxin Vc7.2' _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 3112.570 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GAMGNVNCGGVPCKFGCCRE DRCREIDCD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ASN 6 VAL 7 ASN 8 CYS 9 GLY 10 GLY 11 VAL 12 PRO 13 CYS 14 LYS 15 PHE 16 GLY 17 CYS 18 CYS 19 ARG 20 GLU 21 ASP 22 ARG 23 CYS 24 ARG 25 GLU 26 ILE 27 ASP 28 CYS 29 ASP 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 $entity_1 'Queen Victoria cone' 319920 Eukaryota Metazoa Conus victoriae 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 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM H-Vc7.2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' Na-phosphate 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] H-Vc7.2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' Na-phosphate 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _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 'ionic strength' 25 . mM pH 6.1 . 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $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 GLY CA C 43.388 0.073 1 2 2 2 ALA H H 8.566 0.011 1 3 2 2 ALA HA H 4.309 0.001 1 4 2 2 ALA HB H 1.331 0.000 1 5 2 2 ALA C C 177.760 0.014 1 6 2 2 ALA CA C 52.572 0.093 1 7 2 2 ALA CB C 19.423 0.051 1 8 2 2 ALA N N 123.719 0.075 1 9 3 3 MET H H 8.444 0.003 1 10 3 3 MET HA H 4.449 0.003 1 11 3 3 MET HB2 H 1.911 0.001 2 12 3 3 MET HB3 H 1.944 0.003 2 13 3 3 MET HG2 H 2.442 0.003 2 14 3 3 MET HE H 1.983 0.000 1 15 3 3 MET C C 176.639 0.002 1 16 3 3 MET CA C 55.224 0.058 1 17 3 3 MET CB C 32.949 0.000 1 18 3 3 MET CE C 16.946 0.000 1 19 3 3 MET N N 119.494 0.049 1 20 4 4 GLY H H 8.322 0.002 1 21 4 4 GLY HA2 H 3.899 0.003 2 22 4 4 GLY HA3 H 3.982 0.006 2 23 4 4 GLY C C 173.279 0.003 1 24 4 4 GLY CA C 45.242 0.088 1 25 4 4 GLY N N 109.739 0.043 1 26 5 5 ASN H H 8.282 0.006 1 27 5 5 ASN HA H 5.032 0.003 1 28 5 5 ASN HB2 H 2.624 0.029 2 29 5 5 ASN HB3 H 2.580 0.004 2 30 5 5 ASN HD21 H 6.811 0.003 2 31 5 5 ASN HD22 H 7.358 0.002 2 32 5 5 ASN C C 175.342 0.000 1 33 5 5 ASN CA C 52.887 0.046 1 34 5 5 ASN N N 118.520 0.016 1 35 5 5 ASN ND2 N 111.897 0.000 1 36 6 6 VAL HA H 4.446 0.005 1 37 6 6 VAL HB H 2.130 0.001 1 38 6 6 VAL HG1 H 0.970 0.004 2 39 6 6 VAL HG2 H 0.846 0.002 2 40 6 6 VAL CA C 60.066 0.000 1 41 6 6 VAL CG1 C 21.862 0.000 2 42 6 6 VAL CG2 C 19.512 0.000 2 43 7 7 ASN H H 8.529 0.002 1 44 7 7 ASN HA H 4.478 0.003 1 45 7 7 ASN HB2 H 2.664 0.027 2 46 7 7 ASN HB3 H 2.614 0.003 2 47 7 7 ASN HD21 H 7.421 0.004 2 48 7 7 ASN HD22 H 6.778 0.003 2 49 7 7 ASN CA C 53.857 0.000 1 50 7 7 ASN ND2 N 111.203 0.209 1 51 8 8 CYS H H 9.008 0.005 1 52 8 8 CYS HA H 4.869 0.009 1 53 8 8 CYS HB2 H 2.418 0.006 2 54 8 8 CYS HB3 H 3.173 0.004 2 55 8 8 CYS CA C 54.465 0.000 1 56 8 8 CYS N N 127.018 0.000 1 57 9 9 GLY H H 9.160 0.044 1 58 9 9 GLY HA2 H 3.930 0.001 2 59 9 9 GLY HA3 H 3.857 0.006 2 60 9 9 GLY C C 175.018 0.003 1 61 9 9 GLY CA C 47.408 0.047 1 62 9 9 GLY N N 117.689 0.034 1 63 10 10 GLY H H 7.829 0.003 1 64 10 10 GLY HA2 H 4.330 0.005 2 65 10 10 GLY HA3 H 3.652 0.004 2 66 10 10 GLY C C 173.931 0.016 1 67 10 10 GLY CA C 44.931 0.048 1 68 10 10 GLY N N 104.431 0.019 1 69 11 11 VAL H H 7.222 0.012 1 70 11 11 VAL HA H 4.736 0.008 1 71 11 11 VAL HB H 2.166 0.002 1 72 11 11 VAL HG1 H 0.889 0.001 2 73 11 11 VAL HG2 H 0.944 0.002 2 74 11 11 VAL C C 173.235 0.000 1 75 11 11 VAL CA C 58.264 0.063 1 76 11 11 VAL CG1 C 19.618 0.000 2 77 11 11 VAL CG2 C 20.961 0.000 2 78 11 11 VAL N N 117.360 0.048 1 79 12 12 PRO HA H 4.559 0.003 1 80 12 12 PRO HB2 H 2.153 0.006 2 81 12 12 PRO HB3 H 2.084 0.003 2 82 12 12 PRO HG2 H 1.911 0.002 2 83 12 12 PRO HG3 H 1.808 0.002 2 84 12 12 PRO HD2 H 3.791 0.005 2 85 12 12 PRO HD3 H 3.660 0.002 2 86 12 12 PRO C C 176.552 0.000 1 87 12 12 PRO CA C 63.105 0.103 1 88 12 12 PRO CD C 50.907 0.009 1 89 13 13 CYS H H 8.761 0.003 1 90 13 13 CYS HA H 4.804 0.000 1 91 13 13 CYS HB2 H 2.727 0.001 2 92 13 13 CYS C C 172.827 0.000 1 93 13 13 CYS CA C 54.644 0.025 1 94 13 13 CYS N N 122.810 0.064 1 95 14 14 LYS H H 8.507 0.001 1 96 14 14 LYS HA H 4.253 0.009 1 97 14 14 LYS HB2 H 1.671 0.001 2 98 14 14 LYS HG2 H 1.539 0.003 2 99 14 14 LYS HD2 H 1.728 0.000 2 100 14 14 LYS HE2 H 3.040 0.000 2 101 14 14 LYS CA C 58.140 0.000 1 102 15 15 PHE HA H 4.017 0.006 1 103 15 15 PHE HB2 H 3.100 0.003 2 104 15 15 PHE HB3 H 2.951 0.003 2 105 15 15 PHE HD1 H 7.193 0.002 3 106 15 15 PHE HD2 H 7.193 0.002 3 107 15 15 PHE HE1 H 7.359 0.003 3 108 15 15 PHE HE2 H 7.359 0.003 3 109 15 15 PHE HZ H 7.327 0.002 1 110 16 16 GLY HA2 H 4.137 0.007 2 111 16 16 GLY HA3 H 3.549 0.008 2 112 16 16 GLY CA C 45.234 0.003 1 113 18 18 CYS HA H 5.130 0.003 1 114 18 18 CYS HB2 H 3.089 0.002 2 115 18 18 CYS HB3 H 2.526 0.001 2 116 18 18 CYS CA C 55.084 0.000 1 117 19 19 ARG H H 8.805 0.006 1 118 19 19 ARG HA H 4.627 0.003 1 119 19 19 ARG HB2 H 1.773 0.001 2 120 19 19 ARG HB3 H 1.716 0.001 2 121 19 19 ARG HG2 H 1.594 0.001 2 122 19 19 ARG HG3 H 1.485 0.005 2 123 19 19 ARG HD2 H 3.203 0.001 2 124 19 19 ARG HD3 H 3.150 0.001 2 125 19 19 ARG HE H 7.212 0.001 1 126 19 19 ARG C C 175.550 0.003 1 127 19 19 ARG CA C 55.122 0.039 1 128 19 19 ARG N N 130.535 0.027 1 129 20 20 GLU H H 9.392 0.003 1 130 20 20 GLU HA H 3.787 0.007 1 131 20 20 GLU HB2 H 2.138 0.000 2 132 20 20 GLU HB3 H 2.030 0.003 2 133 20 20 GLU HG2 H 2.262 0.000 2 134 20 20 GLU HG3 H 2.211 0.002 2 135 20 20 GLU C C 175.007 0.017 1 136 20 20 GLU CA C 57.682 0.114 1 137 20 20 GLU CB C 27.186 0.000 1 138 20 20 GLU N N 125.976 0.065 1 139 21 21 ASP H H 8.421 0.027 1 140 21 21 ASP HA H 3.968 0.004 1 141 21 21 ASP HB2 H 2.933 0.003 2 142 21 21 ASP HB3 H 2.767 0.001 2 143 21 21 ASP C C 174.049 0.010 1 144 21 21 ASP CA C 56.235 0.064 1 145 21 21 ASP CB C 39.762 0.000 1 146 21 21 ASP N N 110.903 0.053 1 147 22 22 ARG H H 7.586 0.007 1 148 22 22 ARG HA H 4.533 0.007 1 149 22 22 ARG HB2 H 1.723 0.003 2 150 22 22 ARG HG2 H 1.555 0.001 2 151 22 22 ARG HG3 H 1.643 0.002 2 152 22 22 ARG C C 174.963 0.028 1 153 22 22 ARG CA C 54.639 0.083 1 154 22 22 ARG CB C 32.712 0.000 1 155 22 22 ARG N N 117.335 0.048 1 156 23 23 CYS H H 9.110 0.007 1 157 23 23 CYS HA H 4.896 0.006 1 158 23 23 CYS HB2 H 3.029 0.002 2 159 23 23 CYS HB3 H 2.554 0.005 2 160 23 23 CYS CA C 55.526 0.041 1 161 23 23 CYS CB C 39.081 0.024 1 162 23 23 CYS N N 124.792 0.073 1 163 24 24 ARG H H 8.871 0.010 1 164 24 24 ARG HA H 4.547 0.002 1 165 24 24 ARG HB2 H 1.973 0.003 2 166 24 24 ARG HB3 H 1.910 0.003 2 167 24 24 ARG HG2 H 1.718 0.003 2 168 24 24 ARG HD2 H 3.144 0.001 2 169 24 24 ARG HD3 H 3.174 0.001 2 170 24 24 ARG HE H 7.151 0.001 1 171 24 24 ARG CA C 55.119 0.033 1 172 24 24 ARG N N 131.277 0.040 1 173 25 25 GLU H H 8.500 0.006 1 174 25 25 GLU HA H 4.371 0.013 1 175 25 25 GLU HB2 H 1.945 0.033 2 176 25 25 GLU HB3 H 2.148 0.011 2 177 25 25 GLU HG2 H 2.293 0.002 2 178 25 25 GLU HG3 H 2.396 0.003 2 179 25 25 GLU C C 176.726 0.006 1 180 25 25 GLU CA C 57.456 0.129 1 181 25 25 GLU CB C 30.559 0.060 1 182 25 25 GLU N N 121.149 0.043 1 183 26 26 ILE H H 7.656 0.004 1 184 26 26 ILE HA H 4.252 0.003 1 185 26 26 ILE HB H 1.819 0.004 1 186 26 26 ILE HG12 H 1.139 0.003 2 187 26 26 ILE HG13 H 1.396 0.002 2 188 26 26 ILE HG2 H 0.866 0.003 1 189 26 26 ILE HD1 H 0.854 0.000 1 190 26 26 ILE C C 174.928 0.031 1 191 26 26 ILE CA C 60.806 0.125 1 192 26 26 ILE CB C 39.838 0.027 1 193 26 26 ILE CG1 C 27.348 0.032 1 194 26 26 ILE CG2 C 17.590 0.000 1 195 26 26 ILE CD1 C 13.266 0.000 1 196 26 26 ILE N N 117.120 0.014 1 197 27 27 ASP H H 8.489 0.040 1 198 27 27 ASP HA H 4.458 0.006 1 199 27 27 ASP HB2 H 2.728 0.003 2 200 27 27 ASP HB3 H 2.823 0.003 2 201 27 27 ASP C C 175.200 0.005 1 202 27 27 ASP CA C 54.400 0.088 1 203 27 27 ASP CB C 39.362 0.000 1 204 27 27 ASP N N 120.930 0.016 1 205 28 28 CYS H H 7.983 0.004 1 206 28 28 CYS HA H 4.523 0.004 1 207 28 28 CYS HB2 H 3.042 0.002 2 208 28 28 CYS HB3 H 3.126 0.003 2 209 28 28 CYS C C 173.045 0.030 1 210 28 28 CYS CA C 56.245 0.040 1 211 28 28 CYS N N 118.108 0.042 1 212 29 29 ASP H H 8.084 0.033 1 213 29 29 ASP HA H 4.415 0.020 1 214 29 29 ASP HB2 H 2.671 0.004 2 215 29 29 ASP HB3 H 2.771 0.003 2 216 29 29 ASP C C 180.447 0.000 1 217 29 29 ASP CA C 56.174 0.053 1 218 29 29 ASP N N 128.029 0.046 1 stop_ save_