data_4923 #Corrected using PDB structure: 1G9PA # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 N/A N/A N/A N/A -0.24 # #bmr4923.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4923.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 #+/-0.05 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 #0.801 N/A N/A N/A N/A 0.432 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.168 N/A N/A N/A N/A 0.431 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for omega-atracotoxin-Hv2a ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiu-hong . . 2 King Glenn F. . stop_ _BMRB_accession_number 4923 _BMRB_flat_file_name bmr4923.str _Entry_type new _Submission_date 2000-12-13 _Accession_date 2000-12-13 _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' 228 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Discovery and structure of a potent and highly specific blocker of insect calcium channels. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21523957 _PubMed_ID 11522785 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiu-hong . . 2 Connor M. . . 3 Wilson D. . . 4 Wilson H. I. . 5 Nicholson G. M. . 6 Smith R. . . 7 Shaw D. . . 8 Mackay J. P. . 9 Alewood P. F. . 10 Christie M. J. . 11 King Glenn F. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 276 _Journal_issue 43 _Page_first 40306 _Page_last 40312 _Year 2001 save_ ################################## # Molecular system description # ################################## save_system_omega-ACTX-Hv2a _Saveframe_category molecular_system _Mol_system_name omega-atracotoxin-Hv2a _Abbreviation_common omega-ACTX-Hv2a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "omega-ACTX-Hv2a monomer" $omega-ACTX-Hv2a_monomer stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1G9P ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_omega-ACTX-Hv2a_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common omega-atracotoxin-Hv2a _Name_variant . _Abbreviation_common omega-ACTX-Hv2a _Molecular_mass 4478 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; LLACLFGNGRCSSNRDCCEL TPVCKRGSCVSSGPGLVGGI LGGIL ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LEU 3 ALA 4 CYS 5 LEU 6 PHE 7 GLY 8 ASN 9 GLY 10 ARG 11 CYS 12 SER 13 SER 14 ASN 15 ARG 16 ASP 17 CYS 18 CYS 19 GLU 20 LEU 21 THR 22 PRO 23 VAL 24 CYS 25 LYS 26 ARG 27 GLY 28 SER 29 CYS 30 VAL 31 SER 32 SER 33 GLY 34 PRO 35 GLY 36 LEU 37 VAL 38 GLY 39 GLY 40 ILE 41 LEU 42 GLY 43 GLY 44 ILE 45 LEU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-13 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 1HP3 "A Chain A, C-Terminal Truncation OfOmega-Atracotoxin-Hv2a (Ct-Hv2a)" 140.63 32 100 100 6e-13 PDB 1G9P "A Chain A, Solution Structure Of TheInsecticidal Calcium Channel BlockerOmega-Atracotoxin-Hv2a" 100.00 45 100 100 1e-20 SWISS-PROT P82852 "TXO2_HADVE Omega-atracotoxin-Hv2a(Omega-AcTx-Hv2a) (AcTx-Hv2)" 100.00 45 100 100 1e-20 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 _Details single disulfide "omega-ACTX-Hv2a monomer" 4 CYS SG "omega-ACTX-Hv2a monomer" 18 CYS SG "Right hand hook according to PROMOTIF." single disulfide "omega-ACTX-Hv2a monomer" 11 CYS SG "omega-ACTX-Hv2a monomer" 24 CYS SG "Right hand spiral according to PROMOTIF." single disulfide "omega-ACTX-Hv2a monomer" 17 CYS SG "omega-ACTX-Hv2a monomer" 29 CYS SG "Left hand spiral according to PROMOTIF." 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 $omega-ACTX-Hv2a_monomer "Blue Mountains funnel-web spider" 6904 Eukaryota Metazoa Hadronyche versuta "venom gland" 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 $omega-ACTX-Hv2a_monomer 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_omega-Hv2a_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $omega-ACTX-Hv2a_monomer 1.6 mM . chloramphenicol 25 microM . TSP 0.1 mM . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "spectral analysis" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 1H-1H TOCSY 2D 1H-1H NOESY 2D 1H-1H DQF-COSY 2D 1H-1H E.COSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.71 0.1 n/a temperature 288 1 K 'ionic strength' 0.005 0.002 M 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal parallel_to_Bo . 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 $omega-Hv2a_sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "omega-ACTX-Hv2a monomer" 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 LEU HA H 4.05 0.02 1 2 1 LEU HB2 H 1.74 0.02 1 3 1 LEU HB3 H 1.74 0.02 1 4 1 LEU HG H 1.68 0.02 1 5 1 LEU HD1 H 0.96 0.02 1 6 1 LEU HD2 H 0.96 0.02 1 7 2 LEU H H 8.72 0.02 1 8 2 LEU HA H 4.43 0.02 1 9 2 LEU HB2 H 1.66 0.02 1 10 2 LEU HB3 H 1.66 0.02 1 11 2 LEU HG H 1.62 0.02 1 12 2 LEU HD1 H 0.95 0.02 2 13 2 LEU HD2 H 0.92 0.02 2 14 3 ALA H H 8.42 0.02 1 15 3 ALA HA H 4.38 0.02 1 16 3 ALA HB H 1.38 0.02 1 17 4 CYS H H 8.61 0.02 1 18 4 CYS HA H 4.58 0.02 1 19 4 CYS HB2 H 3.28 0.02 2 20 4 CYS HB3 H 3.08 0.02 2 21 5 LEU H H 8.36 0.02 1 22 5 LEU HA H 4.25 0.02 1 23 5 LEU HB2 H 1.64 0.02 1 24 5 LEU HB3 H 1.50 0.02 1 25 5 LEU HG H 1.41 0.02 1 26 5 LEU HD1 H 0.83 0.02 1 27 5 LEU HD2 H 0.83 0.02 1 28 6 PHE H H 8.19 0.02 1 29 6 PHE HA H 5.07 0.02 1 30 6 PHE HB2 H 3.20 0.02 1 31 6 PHE HB3 H 3.08 0.02 1 32 6 PHE HD1 H 7.29 0.02 1 33 6 PHE HD2 H 7.29 0.02 1 34 6 PHE HE1 H 7.37 0.02 1 35 6 PHE HE2 H 7.37 0.02 1 36 7 GLY H H 8.47 0.02 1 37 7 GLY HA2 H 4.03 0.02 2 38 7 GLY HA3 H 3.92 0.02 2 39 8 ASN H H 8.30 0.02 1 40 8 ASN HA H 4.76 0.02 1 41 8 ASN HB2 H 2.92 0.02 1 42 8 ASN HB3 H 2.92 0.02 1 43 8 ASN HD21 H 7.63 0.02 2 44 8 ASN HD22 H 6.92 0.02 2 45 9 GLY H H 8.39 0.02 1 46 9 GLY HA2 H 4.04 0.02 2 47 9 GLY HA3 H 3.83 0.02 2 48 10 ARG H H 8.03 0.02 1 49 10 ARG HA H 4.89 0.02 1 50 10 ARG HB2 H 1.86 0.02 2 51 10 ARG HB3 H 1.80 0.02 2 52 10 ARG HG2 H 1.67 0.02 2 53 10 ARG HG3 H 1.62 0.02 2 54 10 ARG HD2 H 3.20 0.02 1 55 10 ARG HD3 H 3.20 0.02 1 56 10 ARG HE H 7.16 0.02 1 57 11 CYS H H 8.13 0.02 1 58 11 CYS HA H 4.91 0.02 1 59 11 CYS HB2 H 3.39 0.02 2 60 11 CYS HB3 H 3.06 0.02 2 61 12 SER H H 9.79 0.02 1 62 12 SER HA H 4.65 0.02 1 63 12 SER HB2 H 3.92 0.02 1 64 12 SER HB3 H 3.92 0.02 1 65 13 SER H H 8.23 0.02 1 66 13 SER HA H 4.71 0.02 1 67 13 SER HB2 H 4.15 0.02 1 68 13 SER HB3 H 3.94 0.02 1 69 14 ASN H H 9.35 0.02 1 70 14 ASN HA H 4.19 0.02 1 71 14 ASN HB2 H 3.18 0.02 1 72 14 ASN HB3 H 2.93 0.02 1 73 14 ASN HD21 H 7.79 0.02 2 74 14 ASN HD22 H 7.16 0.02 2 75 15 ARG HD2 H 3.21 0.02 1 76 15 ARG HD3 H 3.21 0.02 1 77 15 ARG HE H 7.23 0.02 1 78 16 ASP H H 7.46 0.02 1 79 16 ASP HA H 4.69 0.02 1 80 16 ASP HB2 H 3.11 0.02 1 81 16 ASP HB3 H 2.82 0.02 1 82 17 CYS H H 7.65 0.02 1 83 17 CYS HA H 5.13 0.02 1 84 17 CYS HB2 H 4.52 0.02 1 85 17 CYS HB3 H 2.67 0.02 1 86 18 CYS H H 8.22 0.02 1 87 18 CYS HA H 4.90 0.02 1 88 18 CYS HB2 H 3.36 0.02 2 89 18 CYS HB3 H 3.23 0.02 2 90 19 GLU H H 8.60 0.02 1 91 19 GLU HA H 3.92 0.02 1 92 19 GLU HB2 H 2.06 0.02 2 93 19 GLU HB3 H 2.01 0.02 2 94 19 GLU HG2 H 2.32 0.02 2 95 19 GLU HG3 H 2.29 0.02 2 96 20 LEU H H 8.04 0.02 1 97 20 LEU HA H 4.22 0.02 1 98 20 LEU HB2 H 1.72 0.02 2 99 20 LEU HB3 H 1.63 0.02 2 100 20 LEU HD1 H 0.97 0.02 2 101 20 LEU HD2 H 0.91 0.02 2 102 21 THR H H 7.08 0.02 1 103 21 THR HA H 4.27 0.02 1 104 21 THR HB H 3.71 0.02 1 105 21 THR HG2 H 0.98 0.02 1 106 22 PRO HA H 4.53 0.02 1 107 22 PRO HB2 H 2.02 0.02 1 108 22 PRO HB3 H 2.02 0.02 1 109 22 PRO HG2 H 2.12 0.02 2 110 22 PRO HG3 H 1.85 0.02 2 111 22 PRO HD2 H 3.74 0.02 2 112 22 PRO HD3 H 3.47 0.02 2 113 23 VAL H H 8.08 0.02 1 114 23 VAL HA H 3.98 0.02 1 115 23 VAL HB H 1.88 0.02 1 116 23 VAL HG1 H 0.85 0.02 2 117 23 VAL HG2 H 0.79 0.02 2 118 24 CYS H H 8.81 0.02 1 119 24 CYS HA H 4.90 0.02 1 120 24 CYS HB2 H 2.84 0.02 1 121 24 CYS HB3 H 2.65 0.02 1 122 25 LYS H H 9.45 0.02 1 123 25 LYS HA H 4.63 0.02 1 124 25 LYS HB2 H 1.84 0.02 2 125 25 LYS HB3 H 1.50 0.02 2 126 25 LYS HG2 H 1.38 0.02 2 127 25 LYS HG3 H 1.22 0.02 2 128 25 LYS HD2 H 1.71 0.02 1 129 25 LYS HD3 H 1.71 0.02 1 130 25 LYS HE2 H 2.93 0.02 1 131 25 LYS HE3 H 2.93 0.02 1 132 26 ARG H H 9.49 0.02 1 133 26 ARG HA H 3.88 0.02 1 134 26 ARG HB2 H 2.07 0.02 2 135 26 ARG HB3 H 1.85 0.02 2 136 26 ARG HG2 H 1.62 0.02 1 137 26 ARG HG3 H 1.62 0.02 1 138 26 ARG HD2 H 3.26 0.02 1 139 26 ARG HD3 H 3.26 0.02 1 140 26 ARG HE H 7.30 0.02 1 141 27 GLY H H 7.89 0.02 1 142 27 GLY HA2 H 4.21 0.02 1 143 27 GLY HA3 H 4.21 0.02 1 144 28 SER H H 7.81 0.02 1 145 28 SER HA H 5.16 0.02 1 146 28 SER HB2 H 3.81 0.02 1 147 28 SER HB3 H 3.64 0.02 1 148 29 CYS H H 8.77 0.02 1 149 29 CYS HA H 5.31 0.02 1 150 29 CYS HB2 H 3.65 0.02 1 151 29 CYS HB3 H 2.72 0.02 1 152 30 VAL H H 9.98 0.02 1 153 30 VAL HA H 4.76 0.02 1 154 30 VAL HB H 2.40 0.02 1 155 30 VAL HG1 H 0.93 0.02 2 156 30 VAL HG2 H 0.86 0.02 2 157 31 SER H H 8.38 0.02 1 158 31 SER HA H 4.56 0.02 1 159 31 SER HB2 H 4.07 0.02 2 160 31 SER HB3 H 4.00 0.02 2 161 32 SER H H 8.74 0.02 1 162 32 SER HA H 4.41 0.02 1 163 32 SER HB2 H 3.92 0.02 1 164 32 SER HB3 H 3.81 0.02 1 165 33 GLY H H 8.30 0.02 1 166 33 GLY HA2 H 4.15 0.02 1 167 33 GLY HA3 H 4.15 0.02 1 168 34 PRO HA H 4.08 0.02 1 169 34 PRO HB2 H 2.29 0.02 1 170 34 PRO HB3 H 2.04 0.02 1 171 34 PRO HG2 H 1.99 0.02 1 172 34 PRO HG3 H 1.99 0.02 1 173 34 PRO HD2 H 3.68 0.02 2 174 34 PRO HD3 H 3.63 0.02 2 175 35 GLY H H 8.54 0.02 1 176 35 GLY HA2 H 3.94 0.02 1 177 35 GLY HA3 H 3.94 0.02 1 178 36 LEU H H 8.19 0.02 1 179 36 LEU HA H 4.42 0.02 1 180 36 LEU HB2 H 1.65 0.02 2 181 36 LEU HB3 H 1.58 0.02 2 182 36 LEU HD1 H 0.91 0.02 2 183 36 LEU HD2 H 0.86 0.02 2 184 37 VAL H H 8.28 0.02 1 185 37 VAL HA H 4.14 0.02 1 186 37 VAL HB H 2.09 0.02 1 187 37 VAL HG1 H 0.96 0.02 1 188 37 VAL HG2 H 0.96 0.02 1 189 38 GLY H H 8.63 0.02 1 190 38 GLY HA2 H 3.96 0.02 1 191 38 GLY HA3 H 3.96 0.02 1 192 39 GLY H H 8.40 0.02 1 193 39 GLY HA2 H 3.98 0.02 1 194 39 GLY HA3 H 3.98 0.02 1 195 40 ILE H H 8.13 0.02 1 196 40 ILE HA H 4.20 0.02 1 197 40 ILE HB H 1.89 0.02 1 198 40 ILE HG2 H 0.91 0.02 1 199 40 ILE HG12 H 1.46 0.02 1 200 40 ILE HG13 H 1.19 0.02 1 201 40 ILE HD1 H 0.88 0.02 1 202 41 LEU H H 8.51 0.02 1 203 41 LEU HA H 4.39 0.02 1 204 41 LEU HB2 H 1.69 0.02 1 205 41 LEU HB3 H 1.69 0.02 1 206 41 LEU HG H 1.63 0.02 1 207 41 LEU HD1 H 0.94 0.02 2 208 41 LEU HD2 H 0.89 0.02 2 209 42 GLY H H 8.44 0.02 1 210 42 GLY HA2 H 3.98 0.02 1 211 42 GLY HA3 H 3.98 0.02 1 212 43 GLY H H 8.26 0.02 1 213 43 GLY HA2 H 4.00 0.02 2 214 43 GLY HA3 H 3.96 0.02 2 215 44 ILE H H 8.08 0.02 1 216 44 ILE HA H 4.23 0.02 1 217 44 ILE HB H 1.89 0.02 1 218 44 ILE HG2 H 0.94 0.02 1 219 44 ILE HG12 H 1.46 0.02 1 220 44 ILE HG13 H 1.18 0.02 1 221 44 ILE HD1 H 0.94 0.02 1 222 45 LEU H H 7.98 0.02 1 223 45 LEU HA H 4.22 0.02 1 224 45 LEU HB2 H 1.59 0.02 1 225 45 LEU HB3 H 1.59 0.02 1 226 45 LEU HG H 1.62 0.02 1 227 45 LEU HD1 H 0.92 0.02 2 228 45 LEU HD2 H 0.88 0.02 2 stop_ save_