data_6467 #Corrected using PDB structure: 1WXNA # #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 # 4 C HA 4.48 5.18 # 15 F HA 3.84 5.19 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.24 N/A N/A N/A N/A 0.18 # #bmr6467.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6467.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 +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.600 N/A N/A N/A N/A 0.193 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.181 N/A N/A N/A N/A 0.408 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of APETx2, a specific peptide inhibitor of ASIC3 proton-gated channels ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chagot Benjamin . . 2 Escoubas Pierre . . 3 Diochot Sylvie . . 4 Bernard Cedric . . 5 Lazdunski Michel . . 6 Darbon Herve . . stop_ _BMRB_accession_number 6467 _BMRB_flat_file_name bmr6467.str _Entry_type new _Submission_date 2005-01-21 _Accession_date 2005-01-21 _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' 195 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of APETx2, a specific peptide inhibitor of ASIC3 proton-gated channels ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15987885 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chagot Benjamin . . 2 Escoubas Pierre . . 3 Diochot Sylvie . . 4 Bernard Cedric . . 5 Lazdunski Michel . . 6 Darbon Herve . . stop_ _Journal_abbreviation "Protein Sci." _Journal_volume 14 _Journal_issue 8 _Page_first 2003 _Page_last 2010 _Year 2005 loop_ _Keyword "Anthopleura elegantissima" "APETx2" "sea anemone toxin" "sodium channel inhibitor" "ASIC" stop_ save_ ################################## # Molecular system description # ################################## save_system_APETx2 _Saveframe_category molecular_system _Mol_system_name APETx2 _Abbreviation_common APETx2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "APETx2" $APETx2 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' save_ ######################## # Monomeric polymers # ######################## save_APETx2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Anthopleura elegantissima toxin 2" _Name_variant . _Abbreviation_common APETx2 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GTACSCGNSKGIYWFYRPSC PTDRGYTGSCRYFLGTCCTP AD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 ALA 4 CYS 5 SER 6 CYS 7 GLY 8 ASN 9 SER 10 LYS 11 GLY 12 ILE 13 TYR 14 TRP 15 PHE 16 TYR 17 ARG 18 PRO 19 SER 20 CYS 21 PRO 22 THR 23 ASP 24 ARG 25 GLY 26 TYR 27 THR 28 GLY 29 SER 30 CYS 31 ARG 32 TYR 33 PHE 34 LEU 35 GLY 36 THR 37 CYS 38 CYS 39 THR 40 PRO 41 ALA 42 ASP stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-09-22 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 SWISS-PROT P61542 "APT2_ANTEL Toxin APETx2" 100.00 42 100 100 1e-21 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _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 "APETx2" 4 CYS SG "APETx2" 37 CYS SG single disulfide "APETx2" 6 CYS SG "APETx2" 30 CYS SG single disulfide "APETx2" 20 CYS SG "APETx2" 38 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 $APETx2 "clonal anemone" 6110 Eukaryota Metazoa Anthopleura elegantissima 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 $APETx2 'purified from the natural source' . . . . . 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 $APETx2 1.32 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; COSY TOCSY NOESY ; save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0 pH temperature 280 0 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 . H 1 . ppm . . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _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 "APETx2" 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 GLY HA2 H 3.46 0.001 . 2 1 GLY HA3 H 3.57 0.000 . 3 2 THR H H 8.59 0.000 . 4 2 THR HA H 4.12 0.000 . 5 2 THR HB H 3.97 0.001 . 6 2 THR HG2 H 1.02 0.000 . 7 3 ALA H H 8.24 0.000 . 8 3 ALA HA H 4.25 0.000 . 9 3 ALA HB H 1.17 0.000 . 10 4 CYS H H 7.47 0.000 . 11 4 CYS HA H 4.24 0.000 . 12 4 CYS HB2 H 1.18 0.000 . 13 4 CYS HB3 H 2.20 0.000 . 14 5 SER H H 6.92 0.000 . 15 5 SER HA H 4.65 0.000 . 16 5 SER HB2 H 3.26 0.000 . 17 5 SER HB3 H 3.39 0.000 . 18 6 CYS H H 8.11 0.002 . 19 6 CYS HA H 4.60 0.000 . 20 6 CYS HB2 H 2.30 0.000 . 21 6 CYS HB3 H 2.88 0.000 . 22 7 GLY H H 8.88 0.000 . 23 7 GLY HA2 H 3.37 0.000 . 24 7 GLY HA3 H 3.69 0.000 . 25 8 ASN H H 8.78 0.000 . 26 8 ASN HA H 4.47 0.000 . 27 8 ASN HB2 H 2.49 0.000 . 28 8 ASN HB3 H 2.65 0.000 . 29 8 ASN HD21 H 7.42 0.001 . 30 8 ASN HD22 H 6.76 0.000 . 31 9 SER H H 7.78 0.000 . 32 9 SER HA H 4.32 0.000 . 33 9 SER HB2 H 3.48 0.000 . 34 9 SER HB3 H 3.65 0.000 . 35 10 LYS H H 8.46 0.000 . 36 10 LYS HA H 4.08 0.000 . 37 10 LYS HB2 H 1.56 0.000 . 38 10 LYS HB3 H 1.72 0.000 . 39 10 LYS HG2 H 1.20 0.000 . 40 10 LYS HG3 H 1.32 0.001 . 41 10 LYS HD2 H 1.39 0.000 . 42 10 LYS HE2 H 2.71 0.000 . 43 10 LYS HZ H 7.30 0.000 . 44 11 GLY H H 8.14 0.000 . 45 11 GLY HA2 H 3.16 0.001 . 46 11 GLY HA3 H 4.29 0.000 . 47 12 ILE H H 8.52 0.001 . 48 12 ILE HA H 4.44 0.000 . 49 12 ILE HB H 1.67 0.002 . 50 12 ILE HG13 H 0.44 0.001 . 51 12 ILE HG12 H 1.18 0.001 . 52 12 ILE HD1 H 0.54 0.001 . 53 13 TYR H H 8.49 0.000 . 54 13 TYR HA H 4.50 0.001 . 55 13 TYR HB2 H 2.00 0.002 . 56 13 TYR HB3 H 2.41 0.002 . 57 13 TYR HD1 H 6.46 0.001 . 58 14 TRP H H 9.01 0.001 . 59 14 TRP HA H 3.98 0.002 . 60 14 TRP HB2 H 2.66 0.002 . 61 14 TRP HB3 H 2.79 0.001 . 62 14 TRP HD1 H 6.77 0.001 . 63 14 TRP HE3 H 7.47 0.000 . 64 14 TRP HE1 H 9.32 0.001 . 65 15 PHE H H 7.62 0.000 . 66 15 PHE HA H 3.60 0.000 . 67 15 PHE HB2 H 2.23 0.000 . 68 15 PHE HB3 H 2.54 0.000 . 69 15 PHE HD1 H 6.72 0.001 . 70 15 PHE HE1 H 6.88 0.000 . 71 16 TYR H H 8.31 0.000 . 72 16 TYR HA H 3.96 0.004 . 73 16 TYR HB2 H 2.43 0.000 . 74 16 TYR HB3 H 2.95 0.000 . 75 16 TYR HD1 H 6.74 0.001 . 76 16 TYR HE1 H 6.53 0.000 . 77 17 ARG H H 7.13 0.000 . 78 17 ARG HA H 4.67 0.000 . 79 17 ARG HB2 H 1.59 0.000 . 80 17 ARG HB3 H 1.76 0.000 . 81 17 ARG HG2 H 1.51 0.000 . 82 17 ARG HD2 H 2.92 0.001 . 83 17 ARG HD3 H 3.08 0.001 . 84 17 ARG HE H 6.95 0.000 . 85 18 PRO HA H 4.12 0.001 . 86 18 PRO HB2 H 1.80 0.001 . 87 18 PRO HG2 H 1.62 0.003 . 88 18 PRO HD2 H 3.46 0.001 . 89 18 PRO HD3 H 3.60 0.000 . 90 19 SER H H 6.92 0.001 . 91 19 SER HA H 4.22 0.000 . 92 19 SER HB2 H 3.46 0.000 . 93 20 CYS H H 8.54 0.000 . 94 20 CYS HA H 3.79 0.005 . 95 20 CYS HB2 H 2.50 0.001 . 96 21 PRO HA H 4.06 0.001 . 97 21 PRO HB2 H 1.28 0.000 . 98 21 PRO HB3 H 1.77 0.001 . 99 21 PRO HG2 H 0.43 0.000 . 100 21 PRO HG3 H 0.50 0.000 . 101 21 PRO HD2 H 2.19 0.000 . 102 21 PRO HD3 H 2.45 0.000 . 103 22 THR H H 8.18 0.001 . 104 22 THR HA H 3.93 0.001 . 105 22 THR HB H 4.16 0.000 . 106 22 THR HG2 H 0.90 0.000 . 107 23 ASP H H 8.30 0.000 . 108 23 ASP HA H 4.37 0.000 . 109 23 ASP HB2 H 2.56 0.000 . 110 23 ASP HB3 H 2.70 0.000 . 111 24 ARG H H 8.32 0.000 . 112 24 ARG HA H 4.14 0.000 . 113 24 ARG HB2 H 0.47 0.000 . 114 24 ARG HG2 H 1.12 0.000 . 115 24 ARG HG3 H 1.29 0.000 . 116 24 ARG HD2 H 2.85 0.000 . 117 24 ARG HD3 H 2.95 0.000 . 118 24 ARG HE H 7.38 0.000 . 119 25 GLY H H 8.16 0.000 . 120 25 GLY HA2 H 3.25 0.000 . 121 25 GLY HA3 H 3.56 0.000 . 122 26 TYR H H 7.54 0.000 . 123 26 TYR HA H 4.64 0.000 . 124 26 TYR HB2 H 2.50 0.001 . 125 26 TYR HB3 H 3.06 0.000 . 126 26 TYR HD1 H 6.85 0.002 . 127 26 TYR HE1 H 6.40 0.000 . 128 27 THR H H 9.58 0.000 . 129 27 THR HA H 4.31 0.002 . 130 27 THR HB H 4.24 0.000 . 131 27 THR HG2 H 0.92 0.000 . 132 28 GLY H H 8.10 0.000 . 133 28 GLY HA2 H 3.41 0.000 . 134 28 GLY HA3 H 4.20 0.000 . 135 29 SER H H 7.92 0.000 . 136 29 SER HA H 5.29 0.001 . 137 29 SER HB2 H 3.33 0.000 . 138 29 SER HB3 H 3.95 0.000 . 139 30 CYS H H 8.48 0.000 . 140 30 CYS HA H 4.67 0.002 . 141 30 CYS HB2 H 2.88 0.001 . 142 30 CYS HB3 H 3.16 0.002 . 143 31 ARG H H 8.53 0.000 . 144 31 ARG HA H 4.19 0.000 . 145 31 ARG HB2 H 1.50 0.000 . 146 31 ARG HG2 H 1.38 0.002 . 147 31 ARG HD2 H 2.94 0.001 . 148 31 ARG HE H 6.90 0.002 . 149 32 TYR H H 7.98 0.000 . 150 32 TYR HA H 4.17 0.000 . 151 32 TYR HB2 H 2.39 0.000 . 152 32 TYR HB3 H 2.52 0.000 . 153 32 TYR HD1 H 6.52 0.000 . 154 32 TYR HE1 H 6.43 0.000 . 155 33 PHE H H 8.45 0.000 . 156 33 PHE HA H 3.71 0.000 . 157 33 PHE HB2 H 2.74 0.000 . 158 33 PHE HD1 H 6.49 0.000 . 159 33 PHE HE1 H 6.90 0.000 . 160 34 LEU H H 7.82 0.000 . 161 34 LEU HA H 4.26 0.000 . 162 34 LEU HB2 H 1.52 0.001 . 163 34 LEU HG H 1.13 0.001 . 164 34 LEU HD1 H 0.57 0.001 . 165 34 LEU HD2 H 0.70 0.001 . 166 35 GLY H H 8.21 0.001 . 167 35 GLY HA3 H 4.08 0.000 . 168 36 THR H H 8.27 0.000 . 169 36 THR HA H 4.54 0.000 . 170 36 THR HB H 3.25 0.000 . 171 36 THR HG2 H 0.80 0.000 . 172 37 CYS H H 9.20 0.000 . 173 37 CYS HA H 4.81 0.002 . 174 37 CYS HB2 H 1.89 0.000 . 175 37 CYS HB3 H 3.07 0.001 . 176 38 CYS H H 8.40 0.001 . 177 38 CYS HA H 4.34 0.000 . 178 38 CYS HB2 H 0.80 0.000 . 179 38 CYS HB3 H 1.79 0.000 . 180 39 THR H H 8.09 0.000 . 181 39 THR HA H 4.44 0.001 . 182 39 THR HB H 3.72 0.000 . 183 39 THR HG2 H 0.31 0.000 . 184 40 PRO HB2 H 2.06 0.002 . 185 40 PRO HB3 H 2.25 0.005 . 186 40 PRO HG2 H 1.64 0.000 . 187 40 PRO HG3 H 1.75 0.000 . 188 40 PRO HD2 H 3.62 0.000 . 189 40 PRO HD3 H 3.85 0.000 . 190 41 ALA H H 7.52 0.000 . 191 41 ALA HA H 4.00 0.001 . 192 41 ALA HB H 0.98 0.000 . 193 42 ASP H H 7.90 0.001 . 194 42 ASP HA H 4.33 0.000 . 195 42 ASP HB2 H 2.59 0.000 . stop_ save_