data_6808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Peptide of Equinatoxin II ; _BMRB_accession_number 6808 _BMRB_flat_file_name bmr6808.str _Entry_type original _Submission_date 2005-09-05 _Accession_date 2005-09-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Residues 1-32 of the full Equinatoxin II sequence' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Drechsler Alison . . 2 Sabo Jennifer . . 3 Potrich Cristina . . 4 Graziano Guella . . 5 'Dalla Serra' Mauro . . 6 Anderluh Gregor . . 7 Separovic Frances . . 8 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" 170 "13C chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-24 original author . stop_ _Original_release_date 2006-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Activity of the N-Terminal Region of the Eukaryotic Cytolysin Equinatoxin II ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16460028 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Drechsler Alison . . 2 Potrich Cristina . . 3 Sabo Jennifer K. . 4 Frisanco Mattia . . 5 Guella Graziano . . 6 'Dalla Serra' Mauro . . 7 Anderluh Gregor . . 8 Separovic Frances . . 9 Norton Raymond S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1818 _Page_last 1828 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal peptide' $monomer stop_ _System_molecular_weight 3258.8 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'Peptide composed of N-terminal residues 1-32 of Equinatoxin II' save_ ######################## # Monomeric polymers # ######################## save_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal Peptide' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; SADVAGAVIDGASLSFDILK TVLEALGNVKRK ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ASP 4 VAL 5 ALA 6 GLY 7 ALA 8 VAL 9 ILE 10 ASP 11 GLY 12 ALA 13 SER 14 LEU 15 SER 16 PHE 17 ASP 18 ILE 19 LEU 20 LYS 21 THR 22 VAL 23 LEU 24 GLU 25 ALA 26 LEU 27 GLY 28 ASN 29 VAL 30 LYS 31 ARG 32 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 4797 EqtII 100.00 179 100.00 100.00 6.51e-11 PDB 1IAZ "Equinatoxin Ii" 100.00 179 100.00 100.00 6.51e-11 PDB 1KD6 "Solution Structure Of The Eukaryotic Pore-Forming Cytolysin Equinatoxin Ii" 100.00 179 100.00 100.00 6.51e-11 GB AAB24534 "equinatoxin 2=pyruvate kinase and sialidase homolog {N-terminal, type b} [Actinia equina=sea anemone, tentacles and bodies, Pep" 59.38 19 100.00 100.00 8.73e-02 GB AAB31198 "equinatoxin II=pore-forming toxin [Actinia equina=sea anemones, venom, Peptide, 180 aa]" 100.00 180 100.00 100.00 6.74e-11 GB AAC47005 "equinatoxin II precursor [Actinia equina]" 100.00 214 100.00 100.00 9.08e-11 PRF 2210238A "equinatoxin II" 100.00 214 100.00 100.00 9.08e-11 SP P61914 "RecName: Full=Equinatoxin-2; AltName: Full=Equinatoxin II; Short=EqT II; Short=EqTII; Flags: Precursor [Actinia equina]" 100.00 214 100.00 100.00 9.08e-11 SP P61915 "RecName: Full=Tenebrosin-C [Actinia tenebrosa]" 100.00 179 100.00 100.00 6.51e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $monomer 'Actinia equina' 6106 Eukaryota Metazoa Actinia equina 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 $monomer 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'N-terminal peptide of Equinatoxin II in DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $monomer 1.43 mM . Dodecylphosphocholine 125 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 pH temperature 318 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'N-terminal peptide' _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 SER HA H 4.17 0.02 1 2 1 1 SER HB2 H 4.00 0.02 1 3 1 1 SER HB3 H 4.00 0.02 1 4 1 1 SER CA C 57.30 0.02 1 5 1 1 SER CB C 63.40 0.02 1 6 2 2 ALA HA H 4.42 0.02 1 7 2 2 ALA HB H 1.42 0.02 5 8 2 2 ALA CA C 52.80 0.02 1 9 3 3 ASP H H 8.31 0.02 1 10 3 3 ASP HA H 4.65 0.02 1 11 3 3 ASP HB2 H 2.63 0.02 1 12 3 3 ASP HB3 H 2.74 0.02 5 13 4 4 VAL H H 8.08 0.02 5 14 4 4 VAL HA H 4.04 0.02 5 15 4 4 VAL HB H 2.13 0.02 5 16 4 4 VAL HG1 H 0.95 0.02 5 17 4 4 VAL HG2 H 0.95 0.02 5 18 5 5 ALA H H 8.33 0.02 1 19 5 5 ALA HA H 4.22 0.02 1 20 5 5 ALA HB H 1.42 0.02 5 21 5 5 ALA CA C 55.00 0.02 5 22 6 6 GLY H H 8.21 0.02 1 23 6 6 GLY HA2 H 3.90 0.02 1 24 6 6 GLY HA3 H 3.90 0.02 1 25 7 7 ALA H H 7.95 0.02 1 26 7 7 ALA HA H 4.35 0.02 5 27 7 7 ALA HB H 1.43 0.02 1 28 7 7 ALA CA C 53.50 0.02 1 29 8 8 VAL H H 8.03 0.02 5 30 8 8 VAL HA H 4.04 0.02 5 31 8 8 VAL HB H 2.13 0.02 5 32 8 8 VAL HG1 H 0.95 0.02 5 33 8 8 VAL HG2 H 0.95 0.02 5 34 8 8 VAL CA C 62.30 0.02 1 35 8 8 VAL CB C 32.82 0.02 5 36 9 9 ILE H H 8.00 0.02 1 37 9 9 ILE HA H 4.13 0.02 1 38 9 9 ILE HB H 1.90 0.02 1 39 9 9 ILE HG12 H 1.54 0.02 1 40 9 9 ILE HG13 H 1.19 0.02 1 41 9 9 ILE HG2 H 0.92 0.02 1 42 9 9 ILE HD1 H 0.84 0.02 1 43 10 10 ASP H H 8.26 0.02 1 44 10 10 ASP HA H 4.60 0.02 1 45 10 10 ASP HB2 H 2.73 0.02 1 46 10 10 ASP HB3 H 2.73 0.02 1 47 11 11 GLY H H 8.41 0.02 1 48 11 11 GLY HA2 H 3.88 0.02 1 49 11 11 GLY HA3 H 3.88 0.02 1 50 12 12 ALA H H 8.14 0.02 5 51 12 12 ALA HA H 4.31 0.02 1 52 12 12 ALA HB H 1.45 0.02 5 53 13 13 SER H H 8.09 0.02 1 54 13 13 SER HA H 4.43 0.02 5 55 13 13 SER HB2 H 3.93 0.02 1 56 13 13 SER HB3 H 3.93 0.02 1 57 13 13 SER CB C 63.90 0.02 1 58 14 14 LEU H H 8.06 0.02 1 59 14 14 LEU HA H 4.35 0.02 5 60 14 14 LEU HB2 H 2.00 0.02 1 61 14 14 LEU HB3 H 2.00 0.02 1 62 14 14 LEU HG H 1.56 0.02 5 63 14 14 LEU HD1 H 0.94 0.02 5 64 14 14 LEU HD2 H 0.94 0.02 5 65 14 14 LEU CA C 56.40 0.02 1 66 14 14 LEU CB C 41.7 0.02 1 67 15 15 SER H H 7.72 0.02 1 68 15 15 SER HA H 4.48 0.02 1 69 15 15 SER HB2 H 3.84 0.02 1 70 15 15 SER HB3 H 3.84 0.02 1 71 15 15 SER CB C 64.50 0.02 1 72 16 16 PHE H H 8.65 0.02 1 73 16 16 PHE HA H 4.38 0.02 5 74 16 16 PHE HB2 H 3.22 0.02 5 75 16 16 PHE HB3 H 3.22 0.02 5 76 16 16 PHE HD1 H 7.32 0.02 4 77 16 16 PHE HD2 H 7.32 0.02 4 78 16 16 PHE HE1 H 7.32 0.02 4 79 16 16 PHE HE2 H 7.32 0.02 4 80 16 16 PHE HZ H 7.32 0.02 4 81 16 16 PHE CA C 59.70 0.02 1 82 16 16 PHE CB C 39.30 0.02 1 83 17 17 ASP H H 8.36 0.02 1 84 17 17 ASP HA H 4.43 0.02 5 85 17 17 ASP HB2 H 2.74 0.02 5 86 17 17 ASP HB3 H 2.74 0.02 5 87 17 17 ASP CA C 54.60 0.02 1 88 18 18 ILE H H 8.04 0.02 5 89 18 18 ILE HA H 3.91 0.02 1 90 18 18 ILE HB H 2.01 0.02 1 91 18 18 ILE HG12 H 1.71 0.02 5 92 18 18 ILE HG13 H 1.28 0.02 5 93 18 18 ILE HG2 H 0.95 0.02 5 94 18 18 ILE HD1 H 0.78 0.02 1 95 18 18 ILE CB C 38.30 0.02 1 96 19 19 LEU H H 7.81 0.02 5 97 19 19 LEU HA H 3.95 0.02 5 98 19 19 LEU HB2 H 1.75 0.02 5 99 19 19 LEU HB3 H 1.75 0.02 9 100 19 19 LEU HG H 1.75 0.02 5 101 19 19 LEU HD1 H 0.91 0.02 1 102 19 19 LEU HD2 H 0.94 0.02 5 103 19 19 LEU CB C 42.00 0.02 1 104 20 20 LYS H H 8.14 0.02 5 105 20 20 LYS HA H 3.85 0.02 1 106 20 20 LYS HB2 H 1.88 0.02 5 107 20 20 LYS HB3 H 1.84 0.02 1 108 20 20 LYS HG2 H 1.47 0.02 1 109 20 20 LYS HG3 H 1.38 0.02 1 110 20 20 LYS HD2 H 1.72 0.02 1 111 20 20 LYS HD3 H 1.72 0.02 1 112 20 20 LYS HE2 H 2.74 0.02 5 113 20 20 LYS HE3 H 2.74 0.02 5 114 20 20 LYS CA C 60.60 0.02 1 115 21 21 THR H H 7.73 0.02 1 116 21 21 THR HA H 3.99 0.02 1 117 21 21 THR HB H 4.36 0.02 1 118 21 21 THR HG2 H 1.28 0.02 5 119 21 21 THR CB C 68.90 0.02 1 120 22 22 VAL H H 8.07 0.02 1 121 22 22 VAL HA H 3.62 0.02 1 122 22 22 VAL HB H 2.28 0.02 1 123 22 22 VAL HG1 H 0.93 0.02 1 124 22 22 VAL HG2 H 1.07 0.02 1 125 22 22 VAL CA C 67.20 0.02 1 126 22 22 VAL CB C 31.90 0.02 1 127 23 23 LEU H H 8.28 0.02 1 128 23 23 LEU HA H 4.01 0.02 1 129 23 23 LEU HB2 H 1.88 0.02 5 130 23 23 LEU HB3 H 1.88 0.02 5 131 23 23 LEU HG H 1.58 0.02 1 132 23 23 LEU HD1 H 0.90 0.02 2 133 23 23 LEU HD2 H 0.90 0.02 2 134 23 23 LEU CA C 58.60 0.02 1 135 24 24 GLU H H 8.18 0.02 1 136 24 24 GLU HA H 4.02 0.02 1 137 24 24 GLU HB2 H 2.20 0.02 1 138 24 24 GLU HB3 H 2.10 0.02 1 139 24 24 GLU HG2 H 2.29 0.02 1 140 24 24 GLU HG3 H 2.51 0.02 1 141 24 24 GLU CA C 59.00 0.02 1 142 25 25 ALA H H 7.86 0.02 1 143 25 25 ALA HA H 4.24 0.02 1 144 25 25 ALA HB H 1.56 0.02 5 145 25 25 ALA CA C 55.00 0.02 5 146 25 25 ALA CB C 18.80 0.02 1 147 26 26 LEU H H 8.08 0.02 5 148 26 26 LEU HA H 4.15 0.02 5 149 26 26 LEU HB2 H 1.94 0.02 1 150 26 26 LEU HB3 H 1.88 0.02 5 151 26 26 LEU HG H 1.60 0.02 1 152 26 26 LEU HD1 H 1.05 0.02 1 153 26 26 LEU HD2 H 0.89 0.02 1 154 27 27 GLY H H 7.96 0.02 1 155 27 27 GLY HA2 H 3.95 0.02 5 156 27 27 GLY HA3 H 3.89 0.02 1 157 28 28 ASN H H 7.80 0.02 1 158 28 28 ASN HA H 4.77 0.02 1 159 28 28 ASN HB2 H 2.93 0.02 1 160 28 28 ASN HB3 H 2.81 0.02 1 161 28 28 ASN HD21 H 7.59 0.02 1 162 28 28 ASN HD22 H 6.91 0.02 1 163 28 28 ASN CA C 54.10 0.02 1 164 29 29 VAL H H 7.66 0.02 1 165 29 29 VAL HA H 4.04 0.02 5 166 29 29 VAL HB H 2.21 0.02 1 167 29 29 VAL HG1 H 0.98 0.02 1 168 29 29 VAL HG2 H 1.06 0.02 1 169 29 29 VAL CB C 32.5 0.02 1 170 30 30 LYS H H 8.04 0.02 5 171 30 30 LYS HA H 4.38 0.02 5 172 30 30 LYS HB2 H 1.78 0.02 1 173 30 30 LYS HB3 H 1.88 0.02 5 174 30 30 LYS HG2 H 1.46 0.02 1 175 30 30 LYS HG3 H 1.46 0.02 1 176 30 30 LYS HD2 H 1.71 0.02 5 177 30 30 LYS HD3 H 1.71 0.02 5 178 30 30 LYS HE2 H 2.74 0.02 5 179 30 30 LYS HE3 H 2.74 0.02 5 180 30 30 LYS CA C 57.20 0.02 1 181 30 30 LYS CB C 33.30 0.02 1 182 31 31 ARG H H 8.19 0.02 1 183 31 31 ARG HA H 4.34 0.02 1 184 31 31 ARG HB2 H 1.80 0.02 1 185 31 31 ARG HB3 H 1.90 0.02 1 186 31 31 ARG HG2 H 1.70 0.02 5 187 31 31 ARG HG3 H 1.70 0.02 5 188 31 31 ARG HD2 H 3.22 0.02 5 189 31 31 ARG HD3 H 3.22 0.02 5 190 31 31 ARG HE H 7.32 0.02 1 191 31 31 ARG CA C 56.50 0.02 1 192 31 31 ARG CB C 31.30 0.02 1 193 32 32 LYS H H 7.81 0.02 5 194 32 32 LYS HA H 4.15 0.02 5 195 32 32 LYS HB2 H 1.75 0.02 5 196 32 32 LYS HB3 H 1.82 0.02 1 197 32 32 LYS HG2 H 1.45 0.02 5 198 32 32 LYS HG3 H 1.45 0.02 5 199 32 32 LYS HD2 H 1.70 0.02 5 200 32 32 LYS HD3 H 1.70 0.02 5 stop_ loop_ _Atom_shift_assign_ID_ambiguity 7 '7,7,20,20,20,52,52,52' '62,91,92' '12,15,31,85,86' '13,29,50,88,96,104,147,170,193' '14,26,30,54,59,73,84,97,148,165,171,194' '16,16,16,17,17,17,32,32,32,33,33,33,63,63,63,64,64,64,93,93,93,102,102,102' '21,145' '74,75,188,189' '76,77,78,79,80' '112,113,178,179' '98,100,106,118,118,118,129,130,144,144,144,150,155,173,176,177,186,187,195,197,198,199,200' 35 stop_ save_