data_5652 #Corrected using PDB structure: 1NE5A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 3 D HA 4.84 4.11 # 4 S HA 4.53 3.59 # 13 K HA 1.85 3.05 # 28 G HA 3.94 3.14 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 N/A N/A N/A N/A -0.15 # #bmr5652.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5652.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 N/A N/A N/A N/A +/-0.12 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.725 N/A N/A N/A N/A 0.548 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.178 N/A N/A N/A N/A 0.388 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for CnErg1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Torres Allan M. . 2 Bansal Paramjit S. . 3 Alewood Paul F. . 4 Bursill Jane A. . 5 Kuchel Philip W. . 6 Vandenberg Jamie I. . stop_ _BMRB_accession_number 5652 _BMRB_flat_file_name bmr5652.str _Entry_type new _Submission_date 2003-01-08 _Accession_date 2003-01-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 215 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of CnErg1 (Ergtoxin), a HERG Specific Scorpion Toxin ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Torres Allan M. . 2 Bansal Paramjit S. . 3 Alewood Paul F. . 4 Bursill Jane A. . 5 Kuchel Philip W. . 6 Vandenberg Jamie I. . stop_ _Journal_abbreviation "FEBS Lett." _Journal_volume 539 _Page_first 138 _Page_last 142 _Year 2003 loop_ _Keyword CneErg1 Ergtoxin "scorpion toxin" stop_ save_ ################################## # Molecular system description # ################################## save_system_CnErg1_or_ErgTx _Saveframe_category molecular_system _Mol_system_name CnErg1 _Abbreviation_common "CnErg1 or ErgTx" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CnErg1 $CnErg1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "HERG K+ channel inhibitor" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1NE5 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_CnErg1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ergtoxin _Name_variant . _Abbreviation_common ErgTx _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; DRDSCVDKSRCAKYGYYQEC QDCCKNAGHNGGTCMFFKCK CA ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ARG 3 ASP 4 SER 5 CYS 6 VAL 7 ASP 8 LYS 9 SER 10 ARG 11 CYS 12 ALA 13 LYS 14 TYR 15 GLY 16 TYR 17 TYR 18 GLN 19 GLU 20 CYS 21 GLN 22 ASP 23 CYS 24 CYS 25 LYS 26 ASN 27 ALA 28 GLY 29 HIS 30 ASN 31 GLY 32 GLY 33 THR 34 CYS 35 MET 36 PHE 37 PHE 38 LYS 39 CYS 40 LYS 41 CYS 42 ALA stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1NE5 "A Chain A, Solution Strucuture Of HergSpecific Scorpion Toxin Cnerg1" 100.00 42 100 100 1e-21 GenBank AAG38523.1 "ergtoxin precursor [Centruroidesnoxius]" 100.00 42 100 100 1e-21 GenBank AAO22225.1 "ergtoxin-like protein 1 [Centruroidessculpturatus]" 100.00 42 98 98 5e-21 GenBank AAO22234.1 "ergtoxin-like protein 1 [Centruroidesnoxius]" 67.74 62 100 100 1e-21 SWISS-PROT Q86QU6 "SEK1_CENSC Ergtoxin-like protein 1 (ErgTx1)(CsErg1) (CsErgTx1) (Gamma-KTx 1.4)" 100.00 42 98 98 5e-21 SWISS-PROT Q86QT3 "SEK1_CENNO Ergtoxin precursor (ErgTx)(Ergtoxin-like protein 1) (ErgTx1) (CnErg1) (CnErgTx1)(Gamma-KTx 1.1)" 67.74 62 100 100 1e-21 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide CnErg1 5 CYS SG CnErg1 23 CYS SG single disulfide CnErg1 11 CYS SG CnErg1 34 CYS SG single disulfide CnErg1 20 CYS SG CnErg1 39 CYS SG single disulfide CnErg1 24 CYS SG CnErg1 41 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Secretion $CnErg1 "Mexican scorpion" 6878 Eukaryota Metazoa Centruroides noxius "venom gland" venom 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 $CnErg1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CnErg1 1.7 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE_DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; NOESY TOCSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.2 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CnErg1 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ASP HA H 4.34 0.010 1 2 1 ASP HB2 H 2.96 0.010 1 3 2 ARG H H 8.86 0.010 1 4 2 ARG HA H 4.34 0.002 1 5 2 ARG HB2 H 1.80 0.010 1 6 2 ARG HB3 H 1.90 0.010 1 7 2 ARG HG2 H 1.63 0.010 1 8 2 ARG HG3 H 1.68 0.010 1 9 2 ARG HD2 H 3.22 0.010 1 10 2 ARG HD3 H 3.26 0.010 1 11 2 ARG HE H 7.22 0.010 1 12 3 ASP H H 8.49 0.010 1 13 3 ASP HA H 4.83 0.010 1 14 3 ASP HB2 H 2.82 0.001 1 15 3 ASP HB3 H 2.95 0.010 1 16 4 SER H H 8.30 0.010 1 17 4 SER HA H 4.53 0.010 1 18 4 SER HB2 H 3.98 0.010 1 19 5 CYS H H 9.04 0.010 1 20 5 CYS HA H 4.44 0.002 1 21 5 CYS HB2 H 3.00 0.004 1 22 6 VAL H H 7.96 0.001 1 23 6 VAL HA H 4.06 0.010 1 24 6 VAL HB H 2.11 0.010 1 25 6 VAL HG1 H 0.95 0.010 1 26 6 VAL HG2 H 1.06 0.002 1 27 7 ASP H H 7.85 0.010 1 28 7 ASP HA H 4.85 0.010 1 29 7 ASP HB2 H 2.81 0.010 1 30 7 ASP HB3 H 2.92 0.010 1 31 8 LYS H H 7.75 0.001 1 32 8 LYS HA H 4.39 0.010 1 33 8 LYS HB2 H 1.76 0.010 1 34 8 LYS HB3 H 1.91 0.010 1 35 8 LYS HG2 H 1.43 0.010 1 36 8 LYS HG3 H 1.50 0.010 1 37 8 LYS HD2 H 1.67 0.010 1 38 8 LYS HE2 H 2.99 0.001 1 39 8 LYS HZ H 7.55 0.010 1 40 9 SER H H 7.76 0.010 1 41 9 SER HA H 4.54 0.010 1 42 9 SER HB2 H 3.67 0.001 1 43 9 SER HB3 H 3.79 0.010 1 44 10 ARG H H 8.04 0.010 1 45 10 ARG HA H 4.49 0.001 1 46 10 ARG HB2 H 1.88 0.003 1 47 10 ARG HB3 H 1.90 0.010 1 48 10 ARG HG2 H 1.73 0.010 1 49 10 ARG HG3 H 1.83 0.010 1 50 10 ARG HD2 H 3.26 0.010 1 51 10 ARG HE H 7.22 0.010 1 52 11 CYS H H 7.93 0.001 1 53 11 CYS HA H 4.01 0.010 1 54 11 CYS HB2 H 2.04 0.003 1 55 11 CYS HB3 H 3.17 0.002 1 56 12 ALA H H 6.39 0.010 1 57 12 ALA HA H 4.26 0.001 1 58 12 ALA HB H 1.23 0.010 1 59 13 LYS H H 8.18 0.010 1 60 13 LYS HA H 1.85 0.001 1 61 13 LYS HB2 H 1.18 0.010 1 62 13 LYS HB3 H 1.41 0.003 1 63 13 LYS HG2 H 0.31 0.001 1 64 13 LYS HG3 H 0.63 0.010 1 65 13 LYS HD2 H 1.59 0.010 1 66 13 LYS HD3 H 1.62 0.010 1 67 13 LYS HE2 H 2.92 0.002 1 68 13 LYS HZ H 7.70 0.010 1 69 14 TYR H H 7.27 0.003 1 70 14 TYR HA H 4.67 0.002 1 71 14 TYR HB2 H 2.67 0.010 1 72 14 TYR HB3 H 3.01 0.010 1 73 14 TYR HD1 H 7.13 0.010 1 74 14 TYR HE1 H 6.79 0.001 1 75 15 GLY H H 8.12 0.001 1 76 15 GLY HA2 H 3.70 0.004 1 77 15 GLY HA3 H 4.20 0.003 1 78 16 TYR H H 8.45 0.010 1 79 16 TYR HA H 4.40 0.010 1 80 16 TYR HB2 H 2.87 0.010 1 81 16 TYR HB3 H 3.07 0.010 1 82 16 TYR HD1 H 7.10 0.010 1 83 16 TYR HE1 H 6.71 0.010 1 84 17 TYR H H 8.21 0.001 1 85 17 TYR HA H 4.49 0.010 1 86 17 TYR HB2 H 2.75 0.010 1 87 17 TYR HB3 H 3.07 0.002 1 88 17 TYR HD1 H 7.11 0.010 1 89 17 TYR HE1 H 6.79 0.002 1 90 18 GLN H H 9.07 0.010 1 91 18 GLN HA H 3.47 0.010 1 92 18 GLN HB2 H 1.85 0.010 1 93 18 GLN HB3 H 2.16 0.010 1 94 18 GLN HG2 H 2.26 0.010 1 95 18 GLN HG3 H 2.32 0.010 1 96 18 GLN HE21 H 7.14 0.001 1 97 18 GLN HE22 H 7.75 0.001 1 98 19 GLU H H 7.71 0.002 1 99 19 GLU HA H 3.98 0.010 1 100 19 GLU HB2 H 2.00 0.010 1 101 19 GLU HG2 H 2.56 0.010 1 102 19 GLU HG3 H 2.62 0.010 1 103 20 CYS HA H 4.76 0.010 1 104 20 CYS H H 7.21 0.010 1 105 20 CYS HB3 H 3.45 0.010 1 106 20 CYS HB2 H 2.91 0.002 1 107 21 GLN HB2 H 1.95 0.002 1 108 21 GLN HB3 H 1.97 0.001 1 109 21 GLN HE21 H 7.03 0.001 1 110 21 GLN HE22 H 7.64 0.010 1 111 21 GLN HA H 3.83 0.010 1 112 21 GLN HG3 H 2.81 0.010 1 113 21 GLN H H 7.57 0.010 1 114 21 GLN HG2 H 2.27 0.010 1 115 22 ASP H H 8.61 0.010 1 116 22 ASP HA H 4.38 0.001 1 117 22 ASP HB2 H 2.80 0.010 1 118 23 CYS H H 8.25 0.010 1 119 23 CYS HA H 4.23 0.001 1 120 23 CYS HB2 H 3.36 0.005 1 121 23 CYS HB3 H 3.43 0.003 1 122 24 CYS H H 8.64 0.010 1 123 24 CYS HA H 4.35 0.010 1 124 24 CYS HB2 H 2.54 0.010 1 125 24 CYS HB3 H 2.65 0.010 1 126 25 LYS H H 8.63 0.010 1 127 25 LYS HA H 4.71 0.010 1 128 25 LYS HD3 H 1.82 0.002 1 129 25 LYS HB2 H 1.95 0.010 1 130 25 LYS HG2 H 1.48 0.010 1 131 25 LYS HG3 H 1.63 0.002 1 132 25 LYS HD2 H 1.75 0.010 1 133 25 LYS HE2 H 3.04 0.010 1 134 25 LYS HZ H 7.59 0.003 1 135 26 ASN H H 8.45 0.010 1 136 26 ASN HA H 4.55 0.010 1 137 26 ASN HB2 H 2.92 0.010 1 138 26 ASN HB3 H 2.98 0.010 1 139 26 ASN HD21 H 6.95 0.002 1 140 26 ASN HD22 H 7.58 0.010 1 141 27 ALA H H 7.64 0.010 1 142 27 ALA HA H 4.55 0.010 1 143 27 ALA HB H 1.68 0.010 1 144 28 GLY H H 7.85 0.010 1 145 28 GLY HA2 H 3.80 0.003 1 146 28 GLY HA3 H 4.07 0.010 1 147 29 HIS H H 8.21 0.010 1 148 29 HIS HA H 5.02 0.003 1 149 29 HIS HB2 H 2.83 0.010 1 150 29 HIS HB3 H 3.67 0.010 1 151 29 HIS HD2 H 7.22 0.010 1 152 29 HIS HE1 H 8.70 0.003 1 153 30 ASN H H 9.11 0.010 1 154 30 ASN HA H 4.69 0.001 1 155 30 ASN HB2 H 2.83 0.003 1 156 30 ASN HD21 H 6.99 0.010 1 157 30 ASN HD22 H 7.78 0.003 1 158 31 GLY H H 7.72 0.010 1 159 31 GLY HA2 H 3.68 0.010 1 160 31 GLY HA3 H 4.33 0.010 1 161 32 GLY H H 8.25 0.010 1 162 32 GLY HA2 H 4.05 0.002 1 163 32 GLY HA3 H 4.78 0.010 1 164 33 THR H H 8.51 0.010 1 165 33 THR HA H 4.41 0.010 1 166 33 THR HB H 3.89 0.010 1 167 33 THR HG2 H 1.10 0.002 1 168 34 CYS H H 8.64 0.010 1 169 34 CYS HA H 5.23 0.010 1 170 34 CYS HB2 H 2.48 0.010 1 171 34 CYS HB3 H 2.76 0.010 1 172 35 MET H H 9.43 0.010 1 173 35 MET HA H 4.75 0.010 1 174 35 MET HB2 H 1.94 0.001 1 175 35 MET HB3 H 2.04 0.002 1 176 35 MET HG2 H 2.48 0.001 1 177 36 PHE H H 7.98 0.010 1 178 36 PHE HA H 3.57 0.010 1 179 36 PHE HB2 H 2.92 0.010 1 180 36 PHE HB3 H 3.48 0.010 1 181 36 PHE HD1 H 7.24 0.010 1 182 36 PHE HE1 H 7.45 0.010 1 183 37 PHE H H 7.62 0.010 1 184 37 PHE HA H 3.87 0.001 1 185 37 PHE HB2 H 3.16 0.010 1 186 37 PHE HB3 H 3.31 0.010 1 187 37 PHE HD1 H 6.78 0.010 1 188 37 PHE HE1 H 7.16 0.010 1 189 37 PHE HZ H 7.20 0.001 1 190 38 LYS H H 7.40 0.010 1 191 38 LYS HA H 4.89 0.003 1 192 38 LYS HD3 H 1.76 0.010 1 193 38 LYS HB2 H 1.96 0.002 1 194 38 LYS HG2 H 1.46 0.010 1 195 38 LYS HG3 H 1.58 0.002 1 196 38 LYS HD2 H 1.70 0.010 1 197 38 LYS HE2 H 3.08 0.010 1 198 39 CYS H H 9.34 0.010 1 199 39 CYS HA H 4.64 0.004 1 200 39 CYS HB2 H 2.72 0.010 1 201 39 CYS HB3 H 2.78 0.010 1 202 40 LYS H H 8.92 0.010 1 203 40 LYS HA H 4.55 0.001 1 204 40 LYS HB2 H 1.80 0.010 1 205 40 LYS HB3 H 1.84 0.010 1 206 40 LYS HG2 H 1.38 0.010 1 207 40 LYS HG3 H 1.46 0.010 1 208 40 LYS HD2 H 1.64 0.002 1 209 41 CYS H H 8.74 0.010 1 210 41 CYS HA H 5.26 0.004 1 211 41 CYS HB2 H 2.24 0.010 1 212 41 CYS HB3 H 2.63 0.010 1 213 42 ALA H H 8.62 0.010 1 214 42 ALA HA H 4.24 0.010 1 215 42 ALA HB H 1.32 0.010 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _MEDLINE_UI_code 10224238 _Citation_full ; Gurrola GB, Rosati B, Rocchetti M, Pimienta G, Zaza A, Arcangeli A, Olivotto M, Possani LD, Wanke E. A toxin to nervous, cardiac, and endocrine ERG K+ channels isolated from Centruroides noxius scorpion venom. FASEB J. 1999 May;13(8):953-62. ; save_ save_ref_2 _Saveframe_category citation _MEDLINE_UI_code 11023354 _Citation_full ; Scaloni A, Bottiglieri C, Ferrara L, Corona M, Gurrola GB, Batista C, Wanke E, Possani LD. Disulfide bridges of ergtoxin, a member of a new sub-family of peptide blockers of the ether-a-go-go-related K+ channel. FEBS Lett. 2000 Aug 18;479(3):156-7. No abstract available. ; save_