data_5527 #Corrected using PDB structure: 1MB6A # #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 # 6 F HA 3.85 2.65 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.05 N/A N/A N/A N/A 0.04 # #bmr5527.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5527.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 #0.764 N/A N/A N/A N/A 0.600 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.180 N/A N/A N/A N/A 0.331 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-Dimensional Solution Structure of Huwentoxin-Iv by 2D 1H-NMR ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peng K. . . 2 Shu Q. . . 3 Liang S. P. . stop_ _BMRB_accession_number 5527 _BMRB_flat_file_name bmr5527.str _Entry_type new _Submission_date 2002-09-13 _Accession_date 2002-09-13 _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' 226 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Function and Solution Structure of Huwentoxin-IV, a Potent Nueronal Tetrodotoxin (TTX)-sensitive Sodium Channel Antagonist from Chinese Bird Spider Selenocosmia huwena ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22344611 _PubMed_ID 12228241 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peng K. . . 2 Shu Q. . . 3 Liu Z. . . 4 Liang S. P. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 277 _Journal_issue 49 _Page_first 47564 _Page_last 47571 _Year 2002 loop_ _Keyword "containing a double-stranded beta-sheet and four beta-turns" stop_ save_ ################################## # Molecular system description # ################################## save_system_Huwentoxin-IV _Saveframe_category molecular_system _Mol_system_name Huwentoxin-IV _Abbreviation_common Huwentoxin-IV _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "huwentoxin-iv" $Huwentoxin-IV stop_ _System_physical_state ? _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 1MB6 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Huwentoxin-IV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Huwentoxin-IV _Name_variant . _Abbreviation_common Huwentoxin-IV _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; ECLEIFKACNPSNDQCCKSS KLVCSRKTRWCKYQI ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 CYS 3 LEU 4 GLU 5 ILE 6 PHE 7 LYS 8 ALA 9 CYS 10 ASN 11 PRO 12 SER 13 ASN 14 ASP 15 GLN 16 CYS 17 CYS 18 LYS 19 SER 20 SER 21 LYS 22 LEU 23 VAL 24 CYS 25 SER 26 ARG 27 LYS 28 THR 29 ARG 30 TRP 31 CYS 32 LYS 33 TYR 34 GLN 35 ILE stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-18 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 1MB6 "A Chain A, Three Dimensional SolutionStructure Of Huwentoxin-Iv By 2d 1h-Nmr" 100.00 35 100 100 2e-15 GenBank AAP33074.1 "huwentoxin-IV precursor [Ornithoctonushuwena]" 39.33 89 100 100 2e-15 SWISS-PROT P83303 "TXH4_ORNHU Huwentoxin-IV (HwTx-IV)" 100.00 35 100 100 2e-15 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 "huwentoxin-iv" 2 CYS SG "huwentoxin-iv" 17 CYS SG single disulfide "huwentoxin-iv" 9 CYS SG "huwentoxin-iv" 24 CYS SG single disulfide "huwentoxin-iv" 16 CYS SG "huwentoxin-iv" 31 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 $Huwentoxin-IV "Chinese bird spider" 29017 Eukaryota Metazoa Ornithoctonus huwena 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 $Huwentoxin-IV ? . . . . . 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 $Huwentoxin-IV 5 mM . "phosphate buffer" ? mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement stop_ _Details BRUNGER save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98.0 loop_ _Task "structure solution" stop_ _Details MSI.Corp. save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; NOESY DQF-COSY TOCSY E-COSY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.50 . n/a temperature 300.00 . K 'ionic strength' 20 . mM pressure 1 . atm 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 # # 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "huwentoxin-iv" 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 GLU HA H 4.17 . . 2 1 GLU HB2 H 2.13 . . 3 1 GLU HB3 H 2.15 . . 4 1 GLU HG2 H 2.22 . . 5 1 GLU HG3 H 2.45 . . 6 2 CYS H H 8.74 . . 7 2 CYS HA H 5.06 . . 8 2 CYS HB2 H 3.25 . . 9 2 CYS HB3 H 3.35 . . 10 3 LEU H H 8.72 . . 11 3 LEU HA H 4.43 . . 12 3 LEU HB2 H 1.42 . . 13 3 LEU HB3 H 1.78 . . 14 3 LEU HD1 H 0.89 . . 15 3 LEU HD2 H 1.00 . . 16 3 LEU HG H 1.60 . . 17 4 GLU H H 7.82 . . 18 4 GLU HA H 4.14 . . 19 4 GLU HB2 H 1.82 . . 20 4 GLU HB3 H 2.26 . . 21 4 GLU HG2 H 2.32 . . 22 4 GLU HG3 H 2.41 . . 23 5 ILE H H 7.89 . . 24 5 ILE HA H 3.27 . . 25 5 ILE HB H 1.40 . . 26 5 ILE HG2 H 0.74 . . 27 5 ILE HG12 H 0.06 . . 28 5 ILE HG13 H 0.59 . . 29 5 ILE HD1 H 0.31 . . 30 6 PHE H H 8.60 . . 31 6 PHE HA H 3.80 . . 32 6 PHE HB2 H 2.94 . . 33 6 PHE HB3 H 3.20 . . 34 6 PHE HD1 H 6.60 . . 35 6 PHE HD2 H 6.60 . . 36 6 PHE HE1 H 7.27 . . 37 6 PHE HE2 H 7.27 . . 38 7 LYS H H 7.83 . . 39 7 LYS HA H 4.42 . . 40 7 LYS HB2 H 1.82 . . 41 7 LYS HB3 H 2.15 . . 42 7 LYS HG2 H 1.33 . . 43 7 LYS HG3 H 1.61 . . 44 7 LYS HD2 H 1.71 . . 45 7 LYS HD3 H 1.71 . . 46 7 LYS HE2 H 3.04 . . 47 7 LYS HE3 H 3.04 . . 48 8 ALA H H 8.34 . . 49 8 ALA HA H 4.87 . . 50 8 ALA HB H 1.57 . . 51 9 CYS H H 8.39 . . 52 9 CYS HA H 4.88 . . 53 9 CYS HB2 H 3.02 . . 54 9 CYS HB3 H 3.12 . . 55 10 ASN H H 9.13 . . 56 10 ASN HA H 5.18 . . 57 10 ASN HB2 H 2.80 . . 58 10 ASN HB3 H 3.04 . . 59 10 ASN HD21 H 7.13 . . 60 10 ASN HD22 H 7.78 . . 61 11 PRO HA H 3.95 . . 62 11 PRO HB2 H 1.83 . . 63 11 PRO HB3 H 2.10 . . 64 11 PRO HG2 H 2.02 . . 65 11 PRO HG3 H 2.02 . . 66 11 PRO HD2 H 3.88 . . 67 11 PRO HD3 H 3.88 . . 68 12 SER H H 7.82 . . 69 12 SER HA H 4.44 . . 70 12 SER HB2 H 3.84 . . 71 12 SER HB3 H 3.95 . . 72 13 ASN H H 7.63 . . 73 13 ASN HA H 4.67 . . 74 13 ASN HB2 H 2.62 . . 75 13 ASN HB3 H 2.69 . . 76 13 ASN HD21 H 6.85 . . 77 13 ASN HD22 H 7.55 . . 78 14 ASP H H 8.67 . . 79 14 ASP HA H 4.13 . . 80 14 ASP HB2 H 2.53 . . 81 14 ASP HB3 H 3.04 . . 82 15 GLN H H 8.08 . . 83 15 GLN HA H 4.64 . . 84 15 GLN HB2 H 1.80 . . 85 15 GLN HB3 H 2.75 . . 86 15 GLN HG2 H 2.36 . . 87 15 GLN HG3 H 2.44 . . 88 15 GLN HE21 H 6.86 . . 89 15 GLN HE22 H 7.11 . . 90 16 CYS H H 9.31 . . 91 16 CYS HA H 4.95 . . 92 16 CYS HB2 H 2.66 . . 93 16 CYS HB3 H 2.76 . . 94 17 CYS H H 9.41 . . 95 17 CYS HA H 4.56 . . 96 17 CYS HB2 H 2.78 . . 97 17 CYS HB3 H 3.19 . . 98 18 LYS H H 8.98 . . 99 18 LYS HA H 4.26 . . 100 18 LYS HB2 H 1.94 . . 101 18 LYS HG2 H 1.63 . . 102 18 LYS HG3 H 1.63 . . 103 18 LYS HD2 H 1.73 . . 104 18 LYS HD3 H 1.73 . . 105 18 LYS HE2 H 3.10 . . 106 18 LYS HE3 H 3.10 . . 107 19 SER H H 8.99 . . 108 19 SER HA H 4.28 . . 109 19 SER HB2 H 3.96 . . 110 19 SER HB3 H 4.04 . . 111 20 SER H H 6.78 . . 112 20 SER HA H 4.71 . . 113 20 SER HB2 H 3.68 . . 114 20 SER HB3 H 4.16 . . 115 21 LYS H H 8.03 . . 116 21 LYS HA H 3.87 . . 117 21 LYS HB2 H 2.00 . . 118 21 LYS HB3 H 2.20 . . 119 21 LYS HG2 H 1.38 . . 120 21 LYS HG3 H 1.38 . . 121 21 LYS HD2 H 1.72 . . 122 21 LYS HD3 H 1.72 . . 123 21 LYS HE2 H 3.03 . . 124 21 LYS HE3 H 3.03 . . 125 22 LEU H H 6.97 . . 126 22 LEU HA H 5.18 . . 127 22 LEU HB2 H 0.85 . . 128 22 LEU HB3 H 1.77 . . 129 22 LEU HD1 H 0.35 . . 130 22 LEU HD2 H 0.35 . . 131 22 LEU HG H 1.44 . . 132 23 VAL H H 9.16 . . 133 23 VAL HA H 4.35 . . 134 23 VAL HB H 1.89 . . 135 23 VAL HG1 H 0.80 . . 136 23 VAL HG2 H 0.88 . . 137 24 CYS H H 9.67 . . 138 24 CYS HA H 4.57 . . 139 24 CYS HB2 H 2.56 . . 140 24 CYS HB3 H 3.15 . . 141 25 SER H H 7.72 . . 142 25 SER HA H 4.40 . . 143 25 SER HB2 H 3.81 . . 144 25 SER HB3 H 4.03 . . 145 26 ARG H H 9.21 . . 146 26 ARG HA H 3.88 . . 147 26 ARG HB2 H 1.85 . . 148 26 ARG HG2 H 1.66 . . 149 26 ARG HG3 H 1.77 . . 150 26 ARG HD2 H 3.23 . . 151 26 ARG HD3 H 3.23 . . 152 26 ARG HH11 H 7.45 . . 153 26 ARG HH12 H 7.45 . . 154 26 ARG HH21 H 7.45 . . 155 26 ARG HH22 H 7.45 . . 156 27 LYS H H 7.94 . . 157 27 LYS HA H 4.17 . . 158 27 LYS HB2 H 1.75 . . 159 27 LYS HG2 H 1.30 . . 160 27 LYS HG3 H 1.42 . . 161 27 LYS HD2 H 1.64 . . 162 27 LYS HD3 H 1.64 . . 163 27 LYS HE2 H 2.96 . . 164 27 LYS HE3 H 2.96 . . 165 28 THR H H 7.49 . . 166 28 THR HA H 3.95 . . 167 28 THR HB H 2.56 . . 168 28 THR HG2 H 0.62 . . 169 29 ARG H H 8.00 . . 170 29 ARG HA H 3.81 . . 171 29 ARG HB2 H 2.37 . . 172 29 ARG HB3 H 2.06 . . 173 29 ARG HG2 H 1.30 . . 174 29 ARG HG3 H 1.45 . . 175 29 ARG HD2 H 3.24 . . 176 29 ARG HD3 H 3.24 . . 177 29 ARG HH11 H 7.33 . . 178 29 ARG HH12 H 7.33 . . 179 29 ARG HH21 H 7.33 . . 180 29 ARG HH22 H 7.33 . . 181 30 TRP H H 7.13 . . 182 30 TRP HA H 5.62 . . 183 30 TRP HB2 H 3.20 . . 184 30 TRP HB3 H 2.80 . . 185 30 TRP HD1 H 7.04 . . 186 30 TRP HE1 H 10.55 . . 187 30 TRP HE3 H 7.60 . . 188 30 TRP HZ2 H 7.63 . . 189 30 TRP HZ3 H 7.32 . . 190 30 TRP HH2 H 7.22 . . 191 31 CYS H H 8.57 . . 192 31 CYS HA H 4.93 . . 193 31 CYS HB2 H 3.19 . . 194 31 CYS HB3 H 2.57 . . 195 32 LYS H H 9.53 . . 196 32 LYS HA H 4.80 . . 197 32 LYS HB2 H 1.95 . . 198 32 LYS HG2 H 1.45 . . 199 32 LYS HG3 H 1.59 . . 200 32 LYS HD2 H 1.74 . . 201 32 LYS HD3 H 1.74 . . 202 32 LYS HE2 H 3.03 . . 203 32 LYS HE3 H 3.03 . . 204 33 TYR H H 8.26 . . 205 33 TYR HA H 4.72 . . 206 33 TYR HB2 H 3.07 . . 207 33 TYR HB3 H 2.81 . . 208 33 TYR HD1 H 6.82 . . 209 33 TYR HD2 H 6.82 . . 210 33 TYR HE1 H 7.17 . . 211 33 TYR HE2 H 7.17 . . 212 34 GLN H H 8.77 . . 213 34 GLN HA H 4.25 . . 214 34 GLN HB2 H 1.82 . . 215 34 GLN HB3 H 2.20 . . 216 34 GLN HG2 H 1.97 . . 217 34 GLN HG3 H 2.24 . . 218 34 GLN HE21 H 6.88 . . 219 34 GLN HE22 H 7.43 . . 220 35 ILE H H 8.07 . . 221 35 ILE HA H 4.08 . . 222 35 ILE HB H 1.83 . . 223 35 ILE HG2 H 0.95 . . 224 35 ILE HG12 H 1.21 . . 225 35 ILE HG13 H 1.50 . . 226 35 ILE HD1 H 0.94 . . stop_ save_