data_5702 #Corrected using PDB structure: 1AXH_ # #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 # 29 N HA 4.84 4.12 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 36 C CB 38.21 46.37 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.08 -0.12 0.41 -0.95 -1.06 -0.21 # #bmr5702.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5702.str file): #HA CA CB CO N HN #N/A +0.15 +0.15 -0.95 -1.06 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 +/-0.32 +/-0.38 +/-0.33 +/-0.89 +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.682 0.947 0.986 0.585 0.703 0.454 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.177 0.942 1.081 0.935 2.507 0.363 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Omega-atracotoxin-Hv1a at pH 6.0 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tedford Hugo W. . 2 Maciejewski Mark W. . 3 King Glenn F. . stop_ _BMRB_accession_number 5702 _BMRB_flat_file_name bmr5702.str _Entry_type new _Submission_date 2003-02-18 _Accession_date 2003-02-18 _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' 199 '15N chemical shifts' 40 '13C chemical shifts' 126 stop_ loop_ _Related_BMRB_accession_number _Relationship 4233 "H chemical shift by a different group" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; 1H, 13C, and 15N Chemical Shift Assignments for Omega-atracotoxin-Hv1a at pH 6.0 ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tedford Hugo W. . 2 Gilles Nicolas . . 3 Maciejewski Mark W. . 4 Zamponi Gerald W. . 5 Menez Andre . . 6 King Glenn F. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "omega-atracotoxin-1" "insecticidal toxin" "neurotoxin" "calcium channel" "cystine knot" stop_ save_ ################################## # Molecular system description # ################################## save_system_Omega-ACTX-Hv1a _Saveframe_category molecular_system _Mol_system_name Omega-atracotoxin-Hv1a _Abbreviation_common Omega-ACTX-Hv1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Omega-ACTX-Hv1a" $Omega-ACTX-Hv1a stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "insect calcium channel blocker" "insecticidal neurotoxin" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1AXH ? ; Current data collected at pH 6.0. 1axh data collected at pH 3.6. ; stop_ save_ ######################## # Monomeric polymers # ######################## save_Omega-ACTX-Hv1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Omega-atracotoxin-Hv1a _Name_variant . _Abbreviation_common Omega-ACTX-Hv1a _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; SPTCIPSGQPCPYNENCCSQ SCTFKENENGNTVKRCD ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 THR 4 CYS 5 ILE 6 PRO 7 SER 8 GLY 9 GLN 10 PRO 11 CYS 12 PRO 13 TYR 14 ASN 15 GLU 16 ASN 17 CYS 18 CYS 19 SER 20 GLN 21 SER 22 CYS 23 THR 24 PHE 25 LYS 26 GLU 27 ASN 28 GLU 29 ASN 30 GLY 31 ASN 32 THR 33 VAL 34 LYS 35 ARG 36 CYS 37 ASP stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-11 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 1HVW "A Chain A, Hairpinless Mutant OfOmega-Atracotoxin-Hv1a" 148.00 25 100 100 1e-06 PDB 1AXH "Atracotoxin-Hvi From Hadronyche Versuta(Australian Funnel-Web Spider, Nmr, 20 Structures" 100.00 37 100 100 10e-18 SWISS-PROT P56207 "TXOA_HADVE Omega-atracotoxin-Hv1a(Omega-AcTx-Hv1a) (AcTx-Hv1)" 100.00 37 100 100 10e-18 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 "Omega-ACTX-Hv1a" 4 CYS SG "Omega-ACTX-Hv1a" 18 CYS SG single disulfide "Omega-ACTX-Hv1a" 11 CYS SG "Omega-ACTX-Hv1a" 22 CYS SG single disulfide "Omega-ACTX-Hv1a" 17 CYS SG "Omega-ACTX-Hv1a" 36 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 $Omega-ACTX-Hv1a "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 _Details $Omega-ACTX-Hv1a 'recombinant technology' . . . . . ; GST-fusion expression system as described by Tedford et al. (2001) J. Biol. Chem. 276:26568-26576. ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Omega-ACTX-Hv1a . mM 2 5 "[U-13C; U-15N]" NaCl 50 mM . . . "sodium phosphate" 20 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Omega-ACTX-Hv1a . mM 2 5 "[U-13C; U-15N]" D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe loop_ _Task "spectral processing" stop_ save_ save_Xeasy _Saveframe_category software _Name Xeasy loop_ _Task "resonance assignment" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 1H-15N NOESY-HSQC 3D 1H-13C HSQC-NOESY 3D HNCACB 3D HNCO 3D HNCACO 3D HCCH-COSY 3D (H)CCOHN-TOCSY 3D 1H-15N TOCSY 3D HNHA 3D HNHB 2D 1H-1H NOESY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 298 1 K 'ionic strength' 0.075 0.02 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_CSR_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 "Omega-ACTX-Hv1a" 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 2 PRO C C 176.35 0.2 1 2 3 THR N N 112.64 0.2 1 3 3 THR H H 8.28 0.02 1 4 3 THR CA C 61.75 0.2 1 5 3 THR HA H 4.40 0.02 1 6 3 THR CB C 69.75 0.2 1 7 3 THR HB H 4.28 0.02 1 8 3 THR HG2 H 1.23 0.02 1 9 3 THR CG2 C 21.75 0.2 1 10 3 THR C C 173.15 0.2 1 11 4 CYS N N 117.94 0.2 1 12 4 CYS H H 8.03 0.02 1 13 4 CYS CA C 54.25 0.2 1 14 4 CYS HA H 4.82 0.02 1 15 4 CYS CB C 42.65 0.2 1 16 4 CYS HB2 H 2.97 0.02 1 17 4 CYS HB3 H 3.20 0.02 1 20 5 ILE H H 9.19 0.02 1 21 5 ILE CA C 60.25 0.2 1 22 5 ILE HA H 4.41 0.02 1 23 5 ILE CB C 40.35 0.2 1 24 5 ILE HB H 1.87 0.02 1 25 5 ILE HG2 H 1.15 0.02 1 26 5 ILE CG2 C 19.25 0.2 1 27 5 ILE CG1 C 27.45 0.2 1 28 5 ILE HG12 H 1.11 0.02 2 29 5 ILE HG13 H 1.78 0.02 2 30 5 ILE HD1 H 1.00 0.02 1 31 5 ILE CD1 C 14.55 0.2 1 32 6 PRO CD C 52.25 0.2 1 33 6 PRO CA C 62.55 0.2 1 34 6 PRO HA H 4.50 0.02 1 35 6 PRO CB C 33.55 0.2 1 36 6 PRO HB2 H 2.44 0.02 1 37 6 PRO HB3 H 2.44 0.02 1 38 6 PRO CG C 27.45 0.2 1 39 6 PRO HG2 H 1.97 0.02 2 40 6 PRO HG3 H 2.06 0.02 2 41 6 PRO HD2 H 3.65 0.02 2 42 6 PRO HD3 H 4.24 0.02 2 43 6 PRO C C 174.55 0.2 1 44 7 SER N N 114.34 0.2 1 45 7 SER H H 8.46 0.02 1 46 7 SER CA C 61.35 0.2 1 47 7 SER HA H 3.83 0.02 1 49 7 SER HB2 H 3.64 0.02 1 50 7 SER HB3 H 3.64 0.02 1 51 7 SER C C 174.25 0.2 1 52 8 GLY N N 111.64 0.2 1 53 8 GLY H H 9.53 0.02 1 54 8 GLY CA C 44.95 0.2 1 55 8 GLY HA2 H 3.66 0.02 1 56 8 GLY HA3 H 4.39 0.02 1 59 9 GLN H H 7.38 0.02 1 60 9 GLN CA C 53.45 0.2 1 61 9 GLN HA H 4.74 0.02 1 62 9 GLN CB C 28.05 0.2 1 63 9 GLN HB2 H 1.96 0.02 2 64 9 GLN HB3 H 2.11 0.02 2 65 9 GLN CG C 33.85 0.2 1 66 9 GLN HG2 H 2.19 0.02 2 67 9 GLN HG3 H 2.36 0.02 2 68 9 GLN NE2 N 113.50 0.2 1 69 9 GLN HE21 H 6.94 0.02 2 70 9 GLN HE22 H 7.66 0.02 2 71 10 PRO CD C 51.15 0.2 1 72 10 PRO CA C 63.25 0.2 1 73 10 PRO HA H 5.00 0.02 1 74 10 PRO CB C 32.95 0.2 1 75 10 PRO HB2 H 1.84 0.02 2 76 10 PRO HB3 H 2.37 0.02 2 77 10 PRO CG C 28.25 0.2 1 78 10 PRO HG2 H 1.85 0.02 2 79 10 PRO HG3 H 2.17 0.02 2 80 10 PRO HD2 H 3.65 0.02 2 81 10 PRO HD3 H 3.84 0.02 2 84 11 CYS H H 7.74 0.02 1 85 11 CYS CA C 51.05 0.2 1 86 11 CYS HA H 5.07 0.02 1 87 11 CYS CB C 48.15 0.2 1 88 11 CYS HB2 H 2.66 0.02 1 89 11 CYS HB3 H 3.40 0.02 1 90 12 PRO CD C 50.65 0.2 1 91 12 PRO CA C 63.25 0.2 1 92 12 PRO HA H 4.43 0.02 1 93 12 PRO CB C 31.85 0.2 1 94 12 PRO HB2 H 1.59 0.02 1 95 12 PRO HB3 H 1.99 0.02 1 96 12 PRO CG C 26.45 0.2 1 97 12 PRO HG2 H 1.88 0.02 2 98 12 PRO HG3 H 2.03 0.02 2 99 12 PRO HD2 H 3.40 0.02 2 100 12 PRO HD3 H 3.72 0.02 2 101 12 PRO C C 173.05 0.2 1 102 13 TYR N N 117.44 0.2 1 103 13 TYR H H 8.07 0.02 1 104 13 TYR CA C 55.95 0.2 1 105 13 TYR HA H 4.77 0.02 1 106 13 TYR CB C 41.25 0.2 1 107 13 TYR HB2 H 2.95 0.02 2 108 13 TYR HB3 H 3.48 0.02 2 109 13 TYR HD1 H 7.18 0.02 1 110 13 TYR HD2 H 7.18 0.02 1 111 13 TYR HE1 H 6.79 0.02 1 112 13 TYR HE2 H 6.79 0.02 1 113 13 TYR C C 174.85 0.2 1 114 14 ASN N N 118.64 0.2 1 115 14 ASN H H 8.83 0.02 1 116 14 ASN CA C 57.15 0.2 1 117 14 ASN HA H 4.02 0.02 1 118 14 ASN CB C 38.75 0.2 1 119 14 ASN HB2 H 2.76 0.02 2 120 14 ASN HB3 H 2.89 0.02 2 121 14 ASN ND2 N 112.50 0.2 1 122 14 ASN HD21 H 6.91 0.02 2 123 14 ASN HD22 H 7.89 0.02 2 124 14 ASN C C 176.35 0.2 1 125 15 GLU N N 114.24 0.2 1 126 15 GLU H H 9.35 0.02 1 127 15 GLU CA C 59.45 0.2 1 128 15 GLU HA H 4.09 0.02 1 129 15 GLU CB C 29.15 0.2 1 130 15 GLU HB2 H 2.03 0.02 1 131 15 GLU HB3 H 2.03 0.02 1 132 15 GLU CG C 37.25 0.2 1 133 15 GLU HG2 H 2.31 0.02 2 134 15 GLU HG3 H 2.48 0.02 2 135 15 GLU C C 175.65 0.2 1 136 16 ASN N N 113.14 0.2 1 137 16 ASN H H 7.50 0.02 1 138 16 ASN CA C 54.65 0.2 1 139 16 ASN HA H 4.75 0.02 1 140 16 ASN CB C 40.45 0.2 1 141 16 ASN HB2 H 2.42 0.02 2 142 16 ASN HB3 H 3.08 0.02 2 143 16 ASN ND2 N 109.30 0.2 1 144 16 ASN HD21 H 6.93 0.02 2 145 16 ASN HD22 H 7.51 0.02 2 146 16 ASN C C 175.45 0.2 1 147 17 CYS N N 117.04 0.2 1 148 17 CYS H H 7.91 0.02 1 149 17 CYS CA C 55.85 0.2 1 150 17 CYS HA H 5.02 0.02 1 151 17 CYS CB C 38.05 0.2 1 152 17 CYS HB2 H 2.73 0.02 1 153 17 CYS HB3 H 3.40 0.02 1 154 17 CYS C C 176.25 0.2 1 155 18 CYS N N 127.64 0.2 1 156 18 CYS H H 9.72 0.02 1 157 18 CYS CA C 57.85 0.2 1 158 18 CYS HA H 4.48 0.02 1 159 18 CYS CB C 38.75 0.2 1 160 18 CYS HB2 H 2.98 0.02 1 161 18 CYS HB3 H 3.23 0.02 1 162 18 CYS C C 175.75 0.2 1 163 19 SER N N 112.84 0.2 1 164 19 SER H H 9.21 0.02 1 165 19 SER CA C 58.35 0.2 1 166 19 SER HA H 4.18 0.02 1 167 19 SER CB C 65.05 0.2 1 168 19 SER HB2 H 3.78 0.02 1 169 19 SER HB3 H 3.98 0.02 1 170 19 SER C C 174.05 0.2 1 171 20 GLN N N 111.74 0.2 1 172 20 GLN H H 7.74 0.02 1 173 20 GLN CA C 56.95 0.2 1 174 20 GLN HA H 4.05 0.02 1 175 20 GLN CB C 26.45 0.2 1 176 20 GLN HB2 H 2.29 0.02 1 177 20 GLN HB3 H 2.29 0.02 1 178 20 GLN CG C 34.65 0.2 1 179 20 GLN HG2 H 2.18 0.02 2 180 20 GLN HG3 H 2.25 0.02 2 181 20 GLN NE2 N 114.00 0.2 1 182 20 GLN HE21 H 6.75 0.02 2 183 20 GLN HE22 H 7.41 0.02 2 184 20 GLN C C 173.45 0.2 1 185 21 SER N N 110.04 0.2 1 186 21 SER H H 7.06 0.02 1 187 21 SER CA C 57.05 0.2 1 188 21 SER HA H 4.46 0.02 1 189 21 SER CB C 63.05 0.2 1 190 21 SER HB2 H 3.36 0.02 1 191 21 SER HB3 H 3.74 0.02 1 192 21 SER C C 169.95 0.2 1 193 22 CYS N N 129.84 0.2 1 194 22 CYS H H 9.15 0.02 1 195 22 CYS CA C 55.05 0.2 1 196 22 CYS HA H 4.91 0.02 1 197 22 CYS CB C 40.55 0.2 1 198 22 CYS HB2 H 3.04 0.02 1 199 22 CYS HB3 H 2.73 0.02 1 200 22 CYS C C 172.85 0.2 1 201 23 THR N N 116.24 0.2 1 202 23 THR H H 8.18 0.02 1 203 23 THR CA C 60.05 0.2 1 204 23 THR HA H 4.72 0.02 1 205 23 THR CB C 73.05 0.2 1 206 23 THR HB H 4.26 0.02 1 207 23 THR HG2 H 1.16 0.02 1 208 23 THR CG2 C 22.05 0.2 1 209 23 THR C C 173.45 0.2 1 210 24 PHE N N 119.84 0.2 1 211 24 PHE H H 8.57 0.02 1 212 24 PHE CA C 59.15 0.2 1 213 24 PHE HA H 4.69 0.02 1 214 24 PHE CB C 40.15 0.2 1 215 24 PHE HB2 H 2.92 0.02 1 216 24 PHE HB3 H 2.92 0.02 1 217 24 PHE HD1 H 7.16 0.02 1 218 24 PHE HD2 H 7.16 0.02 1 219 24 PHE HE1 H 7.33 0.02 1 220 24 PHE HE2 H 7.33 0.02 1 221 24 PHE C C 175.15 0.2 1 222 25 LYS N N 122.24 0.2 1 223 25 LYS H H 8.78 0.02 1 224 25 LYS CA C 54.75 0.2 1 225 25 LYS HA H 4.58 0.02 1 226 25 LYS CB C 34.45 0.2 1 227 25 LYS HB2 H 1.66 0.02 2 228 25 LYS HB3 H 1.87 0.02 2 229 25 LYS CG C 24.65 0.2 1 230 25 LYS HG2 H 1.43 0.02 1 231 25 LYS HG3 H 1.43 0.02 1 232 25 LYS CD C 28.75 0.2 1 233 25 LYS HD2 H 1.62 0.02 1 234 25 LYS HD3 H 1.62 0.02 1 235 25 LYS CE C 42.15 0.2 1 236 25 LYS HE2 H 2.90 0.02 1 237 25 LYS HE3 H 2.90 0.02 1 238 25 LYS C C 174.45 0.2 1 239 26 GLU N N 121.34 0.2 1 240 26 GLU H H 8.52 0.02 1 241 26 GLU CA C 56.75 0.2 1 242 26 GLU HA H 4.48 0.02 1 243 26 GLU CB C 30.85 0.2 1 244 26 GLU HB2 H 1.88 0.02 2 245 26 GLU HB3 H 1.98 0.02 2 246 26 GLU CG C 36.65 0.2 1 247 26 GLU HG2 H 2.14 0.02 2 248 26 GLU HG3 H 2.24 0.02 2 249 26 GLU C C 175.45 0.2 1 250 27 ASN N N 120.34 0.2 1 251 27 ASN H H 8.65 0.02 1 252 27 ASN CA C 52.25 0.2 1 253 27 ASN HA H 4.83 0.02 1 254 27 ASN CB C 39.65 0.2 1 255 27 ASN HB2 H 2.84 0.02 2 256 27 ASN HB3 H 3.06 0.02 2 257 27 ASN ND2 N 112.60 0.2 1 258 27 ASN HD21 H 7.11 0.02 2 259 27 ASN HD22 H 7.54 0.02 2 260 27 ASN C C 175.15 0.2 1 261 28 GLU N N 119.44 0.2 1 262 28 GLU H H 8.96 0.02 1 263 28 GLU CA C 58.15 0.2 1 264 28 GLU HA H 4.22 0.02 1 265 28 GLU CB C 29.65 0.2 1 266 28 GLU HB2 H 1.96 0.02 2 267 28 GLU HB3 H 2.05 0.02 2 268 28 GLU CG C 36.25 0.2 1 269 28 GLU HG2 H 2.26 0.02 1 270 28 GLU HG3 H 2.26 0.02 1 271 28 GLU C C 175.55 0.2 1 272 29 ASN N N 116.74 0.2 1 273 29 ASN H H 8.25 0.02 1 274 29 ASN CA C 53.45 0.2 1 275 29 ASN HA H 4.76 0.02 1 277 29 ASN HB2 H 2.73 0.02 2 278 29 ASN HB3 H 2.94 0.02 2 279 29 ASN ND2 N 112.70 0.2 1 280 29 ASN HD21 H 6.91 0.02 2 281 29 ASN HD22 H 7.57 0.02 2 282 29 ASN C C 174.55 0.2 1 283 30 GLY N N 106.44 0.2 1 284 30 GLY H H 8.18 0.02 1 285 30 GLY CA C 45.45 0.2 1 286 30 GLY HA2 H 3.79 0.02 1 287 30 GLY HA3 H 4.15 0.02 1 288 30 GLY C C 173.05 0.2 1 289 31 ASN N N 117.84 0.2 1 290 31 ASN H H 7.99 0.02 1 291 31 ASN CA C 52.75 0.2 1 292 31 ASN HA H 4.90 0.02 1 293 31 ASN CB C 39.85 0.2 1 294 31 ASN HB2 H 2.68 0.02 2 295 31 ASN HB3 H 2.78 0.02 2 296 31 ASN ND2 N 112.80 0.2 1 297 31 ASN HD21 H 6.96 0.02 2 298 31 ASN HD22 H 7.51 0.02 2 299 31 ASN C C 173.95 0.2 1 300 32 THR N N 115.94 0.2 1 301 32 THR H H 8.52 0.02 1 302 32 THR CA C 62.25 0.2 1 303 32 THR HA H 4.63 0.02 1 304 32 THR CB C 69.75 0.2 1 305 32 THR HB H 4.04 0.02 1 306 32 THR HG2 H 1.07 0.02 1 307 32 THR CG2 C 22.05 0.2 1 308 32 THR C C 173.35 0.2 1 309 33 VAL N N 121.54 0.2 1 310 33 VAL H H 8.46 0.02 1 311 33 VAL CA C 60.65 0.2 1 312 33 VAL HA H 4.49 0.02 1 313 33 VAL CB C 35.45 0.2 1 314 33 VAL HB H 2.10 0.02 1 315 33 VAL HG2 H 0.88 0.02 2 316 33 VAL CG2 C 19.95 0.2 1 317 33 VAL C C 173.65 0.2 1 318 34 LYS N N 124.94 0.2 1 319 34 LYS H H 8.38 0.02 1 320 34 LYS CA C 56.85 0.2 1 321 34 LYS HA H 4.26 0.02 1 322 34 LYS CB C 33.55 0.2 1 323 34 LYS HB2 H 1.44 0.02 2 324 34 LYS HB3 H 1.58 0.02 2 325 34 LYS CG C 26.15 0.2 1 326 34 LYS HG2 H 0.43 0.02 2 327 34 LYS HG3 H 0.59 0.02 2 328 34 LYS CD C 29.45 0.2 1 329 34 LYS HD2 H 1.13 0.02 2 330 34 LYS HD3 H 1.20 0.02 2 331 34 LYS CE C 41.85 0.2 1 332 34 LYS HE2 H 2.43 0.02 2 333 34 LYS HE3 H 2.50 0.02 2 334 34 LYS C C 176.05 0.2 1 335 35 ARG N N 120.44 0.2 1 336 35 ARG H H 8.55 0.02 1 337 35 ARG CA C 54.55 0.2 1 338 35 ARG HA H 4.99 0.02 1 339 35 ARG CB C 35.85 0.2 1 340 35 ARG HB2 H 1.30 0.02 2 341 35 ARG HB3 H 1.39 0.02 2 342 35 ARG CG C 28.25 0.2 1 343 35 ARG HG2 H 1.16 0.02 2 344 35 ARG HG3 H 1.34 0.02 2 345 35 ARG CD C 43.45 0.2 1 346 35 ARG HD2 H 2.90 0.02 2 347 35 ARG HD3 H 3.08 0.02 2 348 35 ARG NE N 119.00 0.2 1 349 35 ARG HE H 7.47 0.02 1 350 35 ARG C C 175.75 0.2 1 351 36 CYS N N 119.94 0.2 1 352 36 CYS H H 8.63 0.02 1 353 36 CYS CA C 54.45 0.2 1 354 36 CYS HA H 5.24 0.02 1 355 36 CYS CB C 37.95 0.2 1 356 36 CYS HB2 H 2.85 0.02 1 357 36 CYS HB3 H 3.52 0.02 1 360 37 ASP H H 9.29 0.02 1 362 37 ASP HA H 4.40 0.02 1 364 37 ASP HB2 H 2.40 0.02 1 365 37 ASP HB3 H 2.80 0.02 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Ref_1 _Saveframe_category citation _MEDLINE_UI_code 9228949 _Citation_full ; Fletcher JI, Smith R, O'Donoghue SI, Nilges M, Connor M, Howden ME, Christie MJ, King GF. The structure of a novel insecticidal neurotoxin, omega-atracotoxin-HV1, from the venom of an Australian funnel web spider. Nat Struct Biol. 1997 Jul;4(7):559-66. ; save_ save_Ref_2 _Saveframe_category citation _MEDLINE_UI_code 11313356 _Citation_full ; Tedford HW, Fletcher JI, King GF. Functional significance of the beta hairpin in the insecticidal neurotoxin omega-atracotoxin-Hv1a. J Biol Chem. 2001 Jul 13;276(28):26568-76. ; save_