data_4685 #Corrected using PDB structure: 1DL0A # #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 T HA 5.61 4.00 # 12 A HA 4.79 3.93 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.00 N/A N/A N/A N/A -0.19 # #bmr4685.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4685.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 #0.565 N/A N/A N/A N/A 0.408 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.189 N/A N/A N/A N/A 0.338 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H chemical shifts for J-atracotoxin-Hv1c ; 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 4685 _BMRB_flat_file_name bmr4685.str _Entry_type new _Submission_date 2000-03-10 _Accession_date 2000-03-10 _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' 187 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Discovery and characterization of a family of insecticidal neurotoxins with a rare vicinal disulfide bridge ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiu-hong . . 2 Smith Ross . . 3 Connor Mark . . 4 Maciejewski Mark W . 5 Howden Merlin E.H. . 6 Nicholson Graham M . 7 Christie Macdonald J . 8 King Glenn F . stop_ _Journal_abbreviation ? _Journal_name_full ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword J-atracotoxin bioinsecticide toxin "vicinal disulfide" stop_ save_ ################################## # Molecular system description # ################################## save_system_J-ACTX-Hv1c _Saveframe_category molecular_system _Mol_system_name J-atracotoxin-Hv1c _Abbreviation_common J-ACTX-Hv1c loop_ _Mol_system_component_name _Mol_label J-ACTX-Hv1c $J-ACTX-Hv1c stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "insecticidal neurotoxin" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1DL0 "A Chain A, Solution Structure Of The Insecticidal Neurotoxin J- Atracotoxin-Hv1c" . stop_ save_ ######################## # Monomeric polymers # ######################## save_J-ACTX-Hv1c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common J-atracotoxin-Hv1c _Abbreviation_common J-ACTX-Hv1c _Molecular_mass 3761 _Mol_thiol_state 'all disulfide bound' _Details ; The molecule contains eight cysteines engaged in four disulfide bridges. ; ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; AICTGADRPCAACCPCCPGT SCKAESNGVSYCRKDEP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ILE 3 CYS 4 THR 5 GLY 6 ALA 7 ASP 8 ARG 9 PRO 10 CYS 11 ALA 12 ALA 13 CYS 14 CYS 15 PRO 16 CYS 17 CYS 18 PRO 19 GLY 20 THR 21 SER 22 CYS 23 LYS 24 ALA 25 GLU 26 SER 27 ASN 28 GLY 29 VAL 30 SER 31 TYR 32 CYS 33 ARG 34 LYS 35 ASP 36 GLU 37 PRO stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1DL0 "A Chain A, Solution Structure Of TheInsecticidal Neurotoxin J- Atracotoxin-Hv1c" 100.00 37 100 100 8e-18 SWISS-PROT P82228 "TXJC_HADVE Janus-atracotoxin-Hv1c(J-AcTx-Hv1c)" 100.00 37 100 100 8e-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_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name _Details single disulfide J-ACTX-Hv1c 3 SG J-ACTX-Hv1c 17 SG . single disulfide J-ACTX-Hv1c 10 SG J-ACTX-Hv1c 22 SG . single disulfide J-ACTX-Hv1c 13 SG J-ACTX-Hv1c 14 SG ; This is rare vicinal disulfide bridge. The intervening peptide bond is nonplanar. ; single disulfide J-ACTX-Hv1c 16 SG J-ACTX-Hv1c 32 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 _Secretion $J-ACTX-Hv1c "Australian 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 $J-ACTX-Hv1c '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 $J-ACTX-Hv1c 1.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.0 loop_ _Task "Spectral acquisition and processing" stop_ save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "Resonance assignment" 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 _Details ; TOCSY NOESY ECOSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.95 0.1 n/a temperature 298 0.5 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . 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 J-ACTX-Hv1c 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 ALA HA H 4.14 0.02 1 2 1 ALA HB H 1.56 0.02 1 3 2 ILE H H 8.45 0.02 1 4 2 ILE HA H 4.25 0.02 1 5 2 ILE HB H 1.84 0.02 1 6 2 ILE HG12 H 1.47 0.02 2 7 2 ILE HG13 H 1.20 0.02 2 8 2 ILE HG2 H 0.93 0.02 1 9 2 ILE HD1 H 0.91 0.02 1 10 3 CYS H H 8.20 0.02 1 11 3 CYS HA H 4.95 0.02 1 12 3 CYS HB2 H 3.16 0.02 1 13 3 CYS HB3 H 3.32 0.02 1 14 4 THR H H 8.60 0.02 1 15 4 THR HA H 5.61 0.02 1 16 4 THR HB H 4.04 0.02 1 17 4 THR HG2 H 1.38 0.02 1 18 5 GLY H H 8.54 0.02 1 19 5 GLY HA2 H 3.83 0.02 2 20 5 GLY HA3 H 3.66 0.02 2 21 6 ALA H H 7.82 0.02 1 22 6 ALA HA H 3.73 0.02 1 23 6 ALA HB H 1.26 0.02 1 24 7 ASP H H 9.46 0.02 1 25 7 ASP HA H 4.21 0.02 1 26 7 ASP HB2 H 3.06 0.02 1 27 7 ASP HB3 H 2.85 0.02 1 28 8 ARG H H 7.61 0.02 1 29 8 ARG HA H 4.94 0.02 1 30 8 ARG HB2 H 1.88 0.02 2 31 8 ARG HB3 H 1.81 0.02 2 32 8 ARG HG2 H 1.61 0.02 1 33 8 ARG HG3 H 1.61 0.02 1 34 8 ARG HD2 H 3.20 0.02 1 35 8 ARG HD3 H 3.20 0.02 1 36 8 ARG HE H 7.24 0.02 1 37 9 PRO HA H 4.34 0.02 1 38 9 PRO HB2 H 2.09 0.02 1 39 9 PRO HB3 H 1.96 0.02 1 40 9 PRO HG2 H 1.70 0.02 2 41 9 PRO HG3 H 1.68 0.02 2 42 9 PRO HD2 H 3.89 0.02 2 43 9 PRO HD3 H 3.60 0.02 2 44 10 CYS H H 8.03 0.02 1 45 10 CYS HA H 4.47 0.02 1 46 10 CYS HB2 H 3.24 0.02 1 47 10 CYS HB3 H 2.92 0.02 1 48 11 ALA H H 8.77 0.02 1 49 11 ALA HA H 4.64 0.02 1 50 11 ALA HB H 1.49 0.02 1 51 12 ALA H H 8.69 0.02 1 52 12 ALA HA H 4.79 0.02 1 53 12 ALA HB H 1.40 0.02 1 54 13 CYS H H 8.50 0.02 1 55 13 CYS HA H 4.19 0.02 1 56 13 CYS HB2 H 3.68 0.02 1 57 13 CYS HB3 H 3.40 0.02 1 58 14 CYS H H 7.16 0.02 1 59 14 CYS HA H 5.17 0.02 1 60 14 CYS HB2 H 3.06 0.02 1 61 14 CYS HB3 H 2.96 0.02 1 62 15 PRO HA H 4.51 0.02 1 63 15 PRO HB2 H 2.43 0.02 1 64 15 PRO HB3 H 2.43 0.02 1 65 15 PRO HG2 H 2.06 0.02 2 66 15 PRO HG3 H 1.94 0.02 2 67 15 PRO HD2 H 3.79 0.02 1 68 15 PRO HD3 H 3.79 0.02 1 69 16 CYS H H 8.99 0.02 1 70 16 CYS HA H 5.03 0.02 1 71 16 CYS HB2 H 4.14 0.02 1 72 16 CYS HB3 H 2.26 0.02 1 73 17 CYS H H 9.06 0.02 1 74 17 CYS HA H 4.63 0.02 1 75 17 CYS HB2 H 3.37 0.02 1 76 17 CYS HB3 H 2.48 0.02 1 77 18 PRO HA H 4.46 0.02 1 78 18 PRO HB2 H 2.39 0.02 1 79 18 PRO HB3 H 2.19 0.02 1 80 18 PRO HG2 H 2.11 0.02 2 81 18 PRO HG3 H 1.88 0.02 2 82 18 PRO HD2 H 4.01 0.02 2 83 18 PRO HD3 H 3.70 0.02 2 84 19 GLY H H 9.02 0.02 1 85 19 GLY HA2 H 4.39 0.02 2 86 19 GLY HA3 H 3.74 0.02 2 87 20 THR H H 8.32 0.02 1 88 20 THR HA H 5.13 0.02 1 89 20 THR HB H 3.59 0.02 1 90 20 THR HG2 H 0.87 0.02 1 91 21 SER H H 8.70 0.02 1 92 21 SER HA H 4.71 0.02 1 93 21 SER HB2 H 3.90 0.02 2 94 21 SER HB3 H 3.78 0.02 2 95 22 CYS H H 9.09 0.02 1 96 22 CYS HA H 4.54 0.02 1 97 22 CYS HB2 H 3.25 0.02 1 98 22 CYS HB3 H 3.13 0.02 1 99 23 LYS H H 9.55 0.02 1 100 23 LYS HA H 4.75 0.02 1 101 23 LYS HB2 H 1.90 0.02 1 102 23 LYS HB3 H 1.90 0.02 1 103 23 LYS HG2 H 1.52 0.02 2 104 23 LYS HG3 H 1.43 0.02 2 105 23 LYS HD2 H 1.74 0.02 2 106 23 LYS HD3 H 1.64 0.02 2 107 23 LYS HE2 H 2.99 0.02 1 108 23 LYS HE3 H 2.99 0.02 1 109 24 ALA H H 8.66 0.02 1 110 24 ALA HA H 4.68 0.02 1 111 24 ALA HB H 1.35 0.02 1 112 25 GLU H H 8.52 0.02 1 113 25 GLU HA H 4.80 0.02 1 114 25 GLU HB2 H 2.38 0.02 2 115 25 GLU HB3 H 2.30 0.02 2 116 25 GLU HG2 H 2.61 0.02 1 117 25 GLU HG3 H 2.61 0.02 1 118 26 SER H H 8.82 0.02 1 119 26 SER HA H 4.79 0.02 1 120 26 SER HB2 H 4.27 0.02 2 121 26 SER HB3 H 4.00 0.02 2 122 27 ASN H H 8.35 0.02 1 123 27 ASN HA H 4.68 0.02 1 124 27 ASN HB2 H 3.14 0.02 1 125 27 ASN HB3 H 2.92 0.02 1 126 27 ASN HD21 H 7.57 0.02 2 127 27 ASN HD22 H 6.92 0.02 2 128 28 GLY H H 8.24 0.02 1 129 28 GLY HA2 H 4.21 0.02 2 130 28 GLY HA3 H 3.81 0.02 2 131 29 VAL H H 7.56 0.02 1 132 29 VAL HA H 4.16 0.02 1 133 29 VAL HB H 2.11 0.02 1 134 29 VAL HG1 H 0.87 0.02 2 135 29 VAL HG2 H 0.69 0.02 2 136 30 SER H H 8.04 0.02 1 137 30 SER HA H 5.50 0.02 1 138 30 SER HB2 H 3.86 0.02 1 139 30 SER HB3 H 3.47 0.02 1 140 31 TYR H H 8.74 0.02 1 141 31 TYR HA H 4.95 0.02 1 142 31 TYR HB2 H 2.66 0.02 1 143 31 TYR HB3 H 2.49 0.02 1 144 31 TYR HD1 H 6.71 0.02 1 145 31 TYR HD2 H 6.71 0.02 1 146 31 TYR HE1 H 6.71 0.02 1 147 31 TYR HE2 H 6.71 0.02 1 148 32 CYS H H 8.90 0.02 1 149 32 CYS HA H 4.97 0.02 1 150 32 CYS HB2 H 3.10 0.02 1 151 32 CYS HB3 H 2.83 0.02 1 152 33 ARG H H 9.18 0.02 1 153 33 ARG HA H 4.93 0.02 1 154 33 ARG HB2 H 2.04 0.02 1 155 33 ARG HB3 H 2.04 0.02 1 156 33 ARG HG2 H 1.87 0.02 1 157 33 ARG HG3 H 1.87 0.02 1 158 33 ARG HD2 H 3.41 0.02 2 159 33 ARG HD3 H 3.09 0.02 2 160 33 ARG HE H 7.96 0.02 1 161 34 LYS H H 9.20 0.02 1 162 34 LYS HA H 4.18 0.02 1 163 34 LYS HB2 H 1.82 0.02 1 164 34 LYS HB3 H 1.82 0.02 1 165 34 LYS HG2 H 1.53 0.02 2 166 34 LYS HG3 H 1.47 0.02 2 167 34 LYS HD2 H 1.70 0.02 1 168 34 LYS HD3 H 1.70 0.02 1 169 34 LYS HE2 H 2.99 0.02 1 170 34 LYS HE3 H 2.99 0.02 1 171 35 ASP H H 8.34 0.02 1 172 35 ASP HA H 4.57 0.02 1 173 35 ASP HB2 H 2.64 0.02 1 174 35 ASP HB3 H 2.42 0.02 1 175 36 GLU H H 8.30 0.02 1 176 36 GLU HA H 4.69 0.02 1 177 36 GLU HB2 H 2.10 0.02 1 178 36 GLU HB3 H 1.88 0.02 1 179 36 GLU HG2 H 2.35 0.02 1 180 36 GLU HG3 H 2.35 0.02 1 181 37 PRO HA H 4.21 0.02 1 182 37 PRO HB2 H 2.23 0.02 2 183 37 PRO HB3 H 2.02 0.02 2 184 37 PRO HG2 H 1.96 0.02 2 185 37 PRO HG3 H 1.91 0.02 2 186 37 PRO HD2 H 3.71 0.02 1 187 37 PRO HD3 H 3.71 0.02 1 stop_ save_