data_17015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CUPIENNIN 1A, NMR, MINIMIZED AVERAGE STRUCTURE ; _BMRB_accession_number 17015 _BMRB_flat_file_name bmr17015.str _Entry_type original _Submission_date 2010-06-22 _Accession_date 2010-06-22 _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 Pukala T. L. . 2 Boland M. P. . 3 Gehman J. D. . 4 Kuhn-Nentwig L. . . 5 Separovic F. . . 6 Bowie J. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 225 "13C chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 original author . stop_ _Original_release_date 2011-06-01 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and interaction of cupiennin 1a, a spider venom peptide, with phospholipid bilayers.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17319697 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pukala Tara L. . 2 Boland Martin P. . 3 Gehman John D. . 4 Kuhn-Nentwig Lucia . . 5 Separovic Frances . . 6 Bowie John H. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 46 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3576 _Page_last 3585 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CUPIENNIN 1A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CUPIENNIN 1A' $CUPIENNIN_1A 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_CUPIENNIN_1A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CUPIENNIN_1A _Molecular_mass 3807.631 _Mol_thiol_state 'not present' _Details 'SOLUTION STRUCTURE, T=298K, PH 2.6, 2MM TFE/H2O' ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GFGALFKFLAKKVAKTVAKQ AAKQGAKYVVNKQME ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PHE 3 GLY 4 ALA 5 LEU 6 PHE 7 LYS 8 PHE 9 LEU 10 ALA 11 LYS 12 LYS 13 VAL 14 ALA 15 LYS 16 THR 17 VAL 18 ALA 19 LYS 20 GLN 21 ALA 22 ALA 23 LYS 24 GLN 25 GLY 26 ALA 27 LYS 28 TYR 29 VAL 30 VAL 31 ASN 32 LYS 33 GLN 34 MET 35 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K38 "Cupiennin 1a, Nmr, Minimized Average Structure" 100.00 36 100.00 100.00 8.10e-13 SP B3EWU1 "RecName: Full=Short cationic peptide-1a; Short=SCP-1a; AltName: Full=Cupiennin 1-like peptide-1a; AltName: Full=Truncated varia" 80.00 28 100.00 100.00 1.14e-07 SP P83619 "RecName: Full=Cupiennin-1a; Short=Cu-1a; AltName: Full=M-ctenitoxin-Cs1a; Short=M-CNTX-Cs1a" 100.00 35 100.00 100.00 8.00e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CUPIENNIN_1A spider 6928 Eukaryota Metazoa Cupiennius salei 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 $CUPIENNIN_1A 'purified from the natural source' . Cupiennius Salei . . 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 $CUPIENNIN_1A 2 mM 'natural abundance' trifluoroethanol . mM 'natural abundance' water . mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _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_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ 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 2.6 . pH pressure 1 . atm temperature 298 . 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 TFE C 13 'methylene carbons' ppm 60.975 internal direct . . . 1.0 TFE H 1 'methylene protons' ppm 3.918 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ARIA $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '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 'CUPIENNIN 1A' _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 HA2 H 3.96 . 2 2 1 1 GLY HA3 H 3.85 . 2 3 1 1 GLY CA C 42.1 . 1 4 2 2 PHE H H 8.63 . 1 5 2 2 PHE HA H 4.64 . 1 6 2 2 PHE HB2 H 3.22 . 2 7 2 2 PHE HB3 H 3.11 . 2 8 2 2 PHE HD1 H 7.30 . 3 9 2 2 PHE HD2 H 7.30 . 3 10 2 2 PHE HE1 H 7.39 . 3 11 2 2 PHE HE2 H 7.39 . 3 12 2 2 PHE HZ H 7.36 . 1 13 2 2 PHE CA C 58.2 . 1 14 3 3 GLY H H 8.57 . 1 15 3 3 GLY HA2 H 4.03 . 2 16 3 3 GLY HA3 H 3.95 . 2 17 3 3 GLY CA C 45.5 . 1 18 4 4 ALA H H 8.00 . 1 19 4 4 ALA HA H 4.25 . 1 20 4 4 ALA HB H 1.56 . 1 21 4 4 ALA CA C 53.8 . 1 22 5 5 LEU H H 7.68 . 1 23 5 5 LEU HA H 4.33 . 1 24 5 5 LEU HB2 H 1.81 . 2 25 5 5 LEU HB3 H 1.81 . 2 26 5 5 LEU HD1 H 1.05 . 2 27 5 5 LEU HD2 H 0.97 . 2 28 5 5 LEU HG H 1.72 . 1 29 5 5 LEU CA C 56.5 . 1 30 6 6 PHE H H 8.01 . 1 31 6 6 PHE HA H 4.35 . 1 32 6 6 PHE HB2 H 3.28 . 2 33 6 6 PHE HB3 H 3.29 . 2 34 6 6 PHE HD1 H 7.29 . 3 35 6 6 PHE HD2 H 7.29 . 3 36 6 6 PHE HE1 H 7.41 . 3 37 6 6 PHE HE2 H 7.41 . 3 38 6 6 PHE HZ H 7.37 . 1 39 6 6 PHE CA C 60.0 . 1 40 7 7 LYS H H 7.96 . 1 41 7 7 LYS HA H 4.08 . 1 42 7 7 LYS HB2 H 2.03 . 2 43 7 7 LYS HB3 H 1.94 . 2 44 7 7 LYS HD2 H 1.79 . 2 45 7 7 LYS HD3 H 1.79 . 2 46 7 7 LYS HE2 H 3.07 . 2 47 7 7 LYS HE3 H 3.07 . 2 48 7 7 LYS HG2 H 1.52 . 2 49 7 7 LYS HG3 H 1.42 . 2 50 7 7 LYS CA C 58.4 . 1 51 8 8 PHE H H 7.93 . 1 52 8 8 PHE HA H 4.43 . 1 53 8 8 PHE HB2 H 3.43 . 2 54 8 8 PHE HB3 H 3.35 . 2 55 8 8 PHE HD1 H 7.36 . 3 56 8 8 PHE HD2 H 7.36 . 3 57 8 8 PHE HE1 H 7.40 . 3 58 8 8 PHE HE2 H 7.40 . 3 59 8 8 PHE HZ H 7.30 . 1 60 8 8 PHE CA C 59.7 . 1 61 9 9 LEU H H 8.53 . 1 62 9 9 LEU HA H 4.07 . 1 63 9 9 LEU HB2 H 1.92 . 2 64 9 9 LEU HB3 H 1.69 . 2 65 9 9 LEU HD1 H 1.01 . 2 66 9 9 LEU HD2 H 1.01 . 2 67 9 9 LEU HG H 1.96 . 1 68 9 9 LEU CA C 56.9 . 1 69 10 10 ALA H H 8.42 . 1 70 10 10 ALA HA H 4.01 . 1 71 10 10 ALA HB H 1.44 . 1 72 10 10 ALA CA C 54.2 . 1 73 11 11 LYS H H 7.70 . 1 74 11 11 LYS HA H 4.13 . 1 75 11 11 LYS HB2 H 2.06 . 2 76 11 11 LYS HB3 H 2.06 . 2 77 11 11 LYS HD2 H 1.96 . 2 78 11 11 LYS HD3 H 1.96 . 2 79 11 11 LYS HE2 H 3.06 . 2 80 11 11 LYS HE3 H 3.06 . 2 81 11 11 LYS HG2 H 1.62 . 2 82 11 11 LYS HG3 H 1.62 . 2 83 11 11 LYS CA C 58.0 . 1 84 12 12 LYS H H 7.94 . 1 85 12 12 LYS HA H 4.07 . 1 86 12 12 LYS HB2 H 2.03 . 2 87 12 12 LYS HB3 H 2.03 . 2 88 12 12 LYS HD2 H 1.92 . 2 89 12 12 LYS HD3 H 1.92 . 2 90 12 12 LYS HE2 H 3.04 . 2 91 12 12 LYS HE3 H 3.04 . 2 92 12 12 LYS HG2 H 1.43 . 2 93 12 12 LYS HG3 H 1.43 . 2 94 12 12 LYS CA C 58.1 . 1 95 13 13 VAL H H 8.72 . 1 96 13 13 VAL HA H 3.67 . 1 97 13 13 VAL HB H 2.27 . 1 98 13 13 VAL HG1 H 1.13 . 2 99 13 13 VAL HG2 H 1.02 . 2 100 13 13 VAL CA C 66.1 . 1 101 14 14 ALA H H 8.30 . 1 102 14 14 ALA HA H 4.11 . 1 103 14 14 ALA HB H 1.63 . 1 104 14 14 ALA CA C 54.7 . 1 105 15 15 LYS H H 8.19 . 1 106 15 15 LYS HA H 4.15 . 1 107 15 15 LYS HB2 H 2.08 . 2 108 15 15 LYS HB3 H 2.01 . 2 109 15 15 LYS HD2 H 1.79 . 2 110 15 15 LYS HD3 H 1.79 . 2 111 15 15 LYS HE2 H 3.07 . 2 112 15 15 LYS HE3 H 3.07 . 2 113 15 15 LYS HG2 H 1.62 . 2 114 15 15 LYS HG3 H 1.62 . 2 115 15 15 LYS CA C 58.2 . 1 116 16 16 THR H H 8.02 . 1 117 16 16 THR HA H 4.05 . 1 118 16 16 THR HB H 4.61 . 1 119 16 16 THR HG2 H 1.37 . 1 120 16 16 THR CA C 66.1 . 1 121 17 17 VAL H H 8.66 . 1 122 17 17 VAL HA H 3.74 . 1 123 17 17 VAL HB H 2.26 . 1 124 17 17 VAL HG1 H 1.14 . 2 125 17 17 VAL HG2 H 1.04 . 2 126 17 17 VAL CA C 65.6 . 1 127 18 18 ALA H H 8.25 . 1 128 18 18 ALA HA H 4.19 . 1 129 18 18 ALA HB H 1.63 . 1 130 18 18 ALA CA C 54.1 . 1 131 19 19 LYS H H 7.98 . 1 132 19 19 LYS HA H 4.19 . 1 133 19 19 LYS HB2 H 2.15 . 2 134 19 19 LYS HB3 H 2.09 . 2 135 19 19 LYS HD2 H 1.84 . 2 136 19 19 LYS HD3 H 1.84 . 2 137 19 19 LYS HE2 H 3.09 . 2 138 19 19 LYS HE3 H 3.09 . 2 139 19 19 LYS HG2 H 1.63 . 2 140 19 19 LYS HG3 H 1.63 . 2 141 19 19 LYS CA C 58.2 . 1 142 20 20 GLN H H 8.13 . 1 143 20 20 GLN HA H 4.26 . 1 144 20 20 GLN HB2 H 2.36 . 2 145 20 20 GLN HB3 H 2.30 . 2 146 20 20 GLN HE21 H 7.25 . 2 147 20 20 GLN HE22 H 6.72 . 2 148 20 20 GLN HG2 H 2.59 . 2 149 20 20 GLN HG3 H 2.59 . 2 150 20 20 GLN CA C 57.0 . 1 151 21 21 ALA H H 8.75 . 1 152 21 21 ALA HA H 4.21 . 1 153 21 21 ALA HB H 1.59 . 1 154 21 21 ALA CA C 54.0 . 1 155 22 22 ALA H H 8.15 . 1 156 22 22 ALA HA H 4.28 . 1 157 22 22 ALA HB H 1.65 . 1 158 22 22 ALA CA C 53.7 . 1 159 23 23 LYS H H 7.95 . 1 160 23 23 LYS HA H 4.22 . 1 161 23 23 LYS HB2 H 2.08 . 2 162 23 23 LYS HB3 H 2.08 . 2 163 23 23 LYS HD2 H 1.83 . 2 164 23 23 LYS HD3 H 1.77 . 2 165 23 23 LYS HE2 H 3.09 . 2 166 23 23 LYS HE3 H 3.09 . 2 167 23 23 LYS HG2 H 1.58 . 2 168 23 23 LYS HG3 H 1.58 . 2 169 23 23 LYS CA C 57.6 . 1 170 24 24 GLN H H 8.17 . 1 171 24 24 GLN HA H 4.29 . 1 172 24 24 GLN HB2 H 2.29 . 2 173 24 24 GLN HB3 H 2.29 . 2 174 24 24 GLN HE21 H 7.31 . 2 175 24 24 GLN HE22 H 6.74 . 2 176 24 24 GLN HG2 H 2.57 . 2 177 24 24 GLN HG3 H 2.57 . 2 178 24 24 GLN CA C 56.7 . 1 179 25 25 GLY H H 8.35 . 1 180 25 25 GLY HA2 H 4.10 . 2 181 25 25 GLY HA3 H 4.02 . 2 182 25 25 GLY CA C 45.4 . 1 183 26 26 ALA H H 8.03 . 1 184 26 26 ALA HA H 4.28 . 1 185 26 26 ALA HB H 1.58 . 1 186 26 26 ALA CA C 53.6 . 1 187 27 27 LYS H H 7.92 . 1 188 27 27 LYS HA H 4.10 . 1 189 27 27 LYS HB2 H 1.92 . 2 190 27 27 LYS HB3 H 1.92 . 2 191 27 27 LYS HD2 H 1.75 . 2 192 27 27 LYS HD3 H 1.75 . 2 193 27 27 LYS HE2 H 3.06 . 2 194 27 27 LYS HE3 H 3.06 . 2 195 27 27 LYS HG2 H 1.58 . 2 196 27 27 LYS HG3 H 1.58 . 2 197 27 27 LYS CA C 57.4 . 1 198 28 28 TYR H H 7.86 . 1 199 28 28 TYR HA H 4.46 . 1 200 28 28 TYR HB2 H 3.35 . 2 201 28 28 TYR HB3 H 3.19 . 2 202 28 28 TYR HD1 H 7.25 . 3 203 28 28 TYR HD2 H 7.25 . 3 204 28 28 TYR HE1 H 6.92 . 3 205 28 28 TYR HE2 H 6.92 . 3 206 28 28 TYR CA C 59.2 . 1 207 29 29 VAL H H 7.90 . 1 208 29 29 VAL HA H 3.84 . 1 209 29 29 VAL HB H 2.32 . 1 210 29 29 VAL HG1 H 1.20 . 2 211 29 29 VAL HG2 H 1.06 . 2 212 29 29 VAL CA C 64.3 . 1 213 30 30 VAL H H 8.20 . 1 214 30 30 VAL HA H 3.90 . 1 215 30 30 VAL HB H 2.20 . 1 216 30 30 VAL HG1 H 1.14 . 2 217 30 30 VAL HG2 H 1.06 . 2 218 30 30 VAL CA C 64.3 . 1 219 31 31 ASN H H 8.15 . 1 220 31 31 ASN HA H 4.61 . 1 221 31 31 ASN HB2 H 2.95 . 2 222 31 31 ASN HB3 H 2.88 . 2 223 31 31 ASN HD21 H 7.54 . 2 224 31 31 ASN HD22 H 6.73 . 2 225 31 31 ASN CA C 54.6 . 1 226 32 32 LYS H H 8.15 . 1 227 32 32 LYS HA H 4.17 . 1 228 32 32 LYS HB2 H 1.96 . 2 229 32 32 LYS HB3 H 1.94 . 2 230 32 32 LYS HD2 H 1.76 . 2 231 32 32 LYS HD3 H 1.76 . 2 232 32 32 LYS HE2 H 3.06 . 2 233 32 32 LYS HE3 H 3.06 . 2 234 32 32 LYS HG2 H 1.50 . 2 235 32 32 LYS HG3 H 1.50 . 2 236 32 32 LYS CA C 57.0 . 1 237 33 33 GLN H H 8.31 . 1 238 33 33 GLN HA H 4.27 . 1 239 33 33 GLN HB2 H 2.28 . 2 240 33 33 GLN HB3 H 2.28 . 2 241 33 33 GLN HE21 H 7.18 . 2 242 33 33 GLN HE22 H 6.62 . 2 243 33 33 GLN HG2 H 2.53 . 2 244 33 33 GLN HG3 H 2.53 . 2 245 33 33 GLN CA C 56.8 . 1 246 34 34 MET H H 8.20 . 1 247 34 34 MET HA H 4.46 . 1 248 34 34 MET HB2 H 2.26 . 2 249 34 34 MET HB3 H 2.26 . 2 250 34 34 MET HE H 2.24 . 1 251 34 34 MET HG2 H 2.81 . 2 252 34 34 MET HG3 H 2.68 . 2 253 34 34 MET CA C 55.7 . 1 254 35 35 GLU H H 7.93 . 1 255 35 35 GLU HA H 4.38 . 1 256 35 35 GLU HB2 H 2.29 . 2 257 35 35 GLU HB3 H 2.19 . 2 258 35 35 GLU HG2 H 2.68 . 2 259 35 35 GLU HG3 H 2.59 . 2 260 35 35 GLU CA C 55.0 . 1 stop_ save_