data_5039 #Corrected using PDB structure: 1I26A # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 N/A N/A N/A N/A -0.24 # #bmr5039.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5039.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 +/-0.16 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.587 N/A N/A N/A N/A 0.551 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.158 N/A N/A N/A N/A 0.418 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Ptu1, a Toxin from the Assassin bug Peirates turpis that blocks the Voltage-sensitive Calcium Channel N-type ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard Cedric . . 2 Corzo Gerardo . . 3 Mosbah Amor . . 4 Nakajima Terumi . . 5 Darbon Herve . . stop_ _BMRB_accession_number 5039 _BMRB_flat_file_name bmr5039.str _Entry_type new _Submission_date 2001-05-31 _Accession_date 2001-05-31 _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' 149 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of Ptu1, a Toxin from the Assassin bug Peirates turpis that blocks the Voltage-sensitive Calcium Channel N-type ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21526409 _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard Cedric . . 2 Corzo Gerardo . . 3 Mosbah Amor . . 4 Nakajima Terumi . . 5 Darbon Herve . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 43 _Page_first 12795 _Page_last 12800 _Year 2001 loop_ _Keyword "NMR" "structure determination" "N-type calcium channel" "assassin bugs toxin" stop_ save_ ################################## # Molecular system description # ################################## save_system_ptu1 _Saveframe_category molecular_system _Mol_system_name "Peirates turpis toxin 1" _Abbreviation_common ptu1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ptu1 $ptu1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function "N-type calcium channel blocker" stop_ save_ ######################## # Monomeric polymers # ######################## save_ptu1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "assassin bug toxin" _Name_variant . _Abbreviation_common Ptu1 _Mol_thiol_state 'not reported' ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; AEKDCIAPGAPCFGTDKPCC NPRAWCSSYANKCL ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 LYS 4 ASP 5 CYS 6 ILE 7 ALA 8 PRO 9 GLY 10 ALA 11 PRO 12 CYS 13 PHE 14 GLY 15 THR 16 ASP 17 LYS 18 PRO 19 CYS 20 CYS 21 ASN 22 PRO 23 ARG 24 ALA 25 TRP 26 CYS 27 SER 28 SER 29 TYR 30 ALA 31 ASN 32 LYS 33 CYS 34 LEU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1I26 "A Chain A, Solution Structure Of Ptu-1, AToxin From The Assassin Bugs Peirates Turpis ThatBlocks The Voltage Sensitive Calcium Channel N-Type" 100.00 34 100 100 5e-16 SWISS-PROT P58606 "PTU1_PEITU Toxin Ptu1" 100.00 34 100 100 5e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $ptu1 . . Eukaryota Metazoa Peirates turpis ; There is no taxonomy ID for Peirates turpis at NCBI website on 2001-06-01. As for assassin bugs, it was found: Reduviidae (Rank: family); Taxonomy ID: 27479. ; 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 $ptu1 '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 $ptu1 3.7 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 500 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0.2 n/a temperature 300 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . 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 ptu1 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 4.06 0.000 1 2 1 ALA HB H 1.49 0.001 1 3 2 GLU H H 8.75 0.000 1 4 2 GLU HA H 4.36 0.000 1 5 2 GLU HB2 H 2.06 0.000 1 6 2 GLU HB3 H 1.95 0.001 1 7 3 LYS H H 8.62 0.000 1 8 3 LYS HA H 4.33 0.000 1 9 3 LYS HB2 H 1.83 0.007 1 10 3 LYS HB3 H 1.75 0.000 1 11 4 ASP H H 8.64 0.000 1 12 4 ASP HA H 4.66 0.000 1 13 4 ASP HB2 H 2.85 0.000 1 14 4 ASP HB3 H 2.79 0.021 1 15 5 CYS H H 7.80 0.000 1 16 5 CYS HA H 5.03 0.001 1 17 5 CYS HB2 H 2.88 0.000 1 18 5 CYS HB3 H 2.75 0.000 1 19 6 ILE H H 9.18 0.001 1 20 6 ILE HA H 4.10 0.000 1 21 6 ILE HB H 2.03 0.000 1 22 6 ILE HG12 H 1.22 0.000 2 23 6 ILE HG13 H 1.08 0.000 2 24 6 ILE HD1 H 0.70 0.000 1 25 7 ALA H H 8.86 0.000 1 26 7 ALA HA H 4.19 0.000 1 27 7 ALA HB H 1.37 0.000 1 28 8 PRO HA H 4.39 0.000 1 29 8 PRO HB2 H 2.31 0.000 1 30 8 PRO HB3 H 2.10 0.000 1 31 8 PRO HD2 H 3.70 0.000 1 32 8 PRO HD3 H 3.58 0.000 1 33 9 GLY H H 9.48 0.001 1 34 9 GLY HA2 H 3.99 0.369 1 35 9 GLY HA3 H 3.41 0.000 1 36 10 ALA H H 7.36 0.000 1 37 10 ALA HA H 4.72 0.000 1 38 10 ALA HB H 1.40 0.003 1 39 11 PRO HA H 4.67 0.000 1 40 11 PRO HG2 H 2.04 0.019 1 41 11 PRO HG3 H 1.92 0.018 1 42 11 PRO HD2 H 3.79 0.000 1 43 11 PRO HD3 H 3.60 0.000 1 44 12 CYS H H 7.34 0.000 1 45 12 CYS HA H 5.01 0.000 1 46 12 CYS HB2 H 3.45 0.028 1 47 12 CYS HB3 H 2.81 0.000 1 48 13 PHE H H 9.84 0.001 1 49 13 PHE HA H 4.23 0.003 1 50 13 PHE HB2 H 2.99 0.000 1 51 13 PHE HB3 H 2.90 0.002 1 52 13 PHE HD1 H 7.12 0.002 3 53 13 PHE HZ H 7.41 0.000 1 54 14 GLY H H 8.56 0.001 1 55 14 GLY HA2 H 3.76 0.000 1 56 14 GLY HA3 H 3.36 0.000 1 57 15 THR H H 7.25 0.000 1 58 15 THR HA H 4.05 0.002 1 59 15 THR HB H 4.09 0.061 1 60 15 THR HG2 H 1.03 0.000 1 61 16 ASP H H 8.93 0.000 1 62 16 ASP HA H 4.36 0.000 1 63 16 ASP HB2 H 3.06 0.000 1 64 16 ASP HB3 H 2.79 0.000 1 65 17 LYS H H 7.38 0.000 1 66 17 LYS HA H 4.66 0.000 1 67 17 LYS HZ H 7.52 0.003 1 68 18 PRO HA H 4.52 0.000 1 69 18 PRO HG2 H 1.95 0.000 1 70 18 PRO HG3 H 1.76 0.000 1 71 18 PRO HD2 H 3.77 0.000 1 72 18 PRO HD3 H 3.63 0.000 1 73 19 CYS H H 8.86 0.000 1 74 19 CYS HA H 4.57 0.000 1 75 19 CYS HB2 H 3.22 0.184 1 76 19 CYS HB3 H 2.77 0.000 1 77 20 CYS H H 9.38 0.000 1 78 20 CYS HA H 4.21 0.000 1 79 20 CYS HB2 H 3.12 0.000 1 80 20 CYS HB3 H 2.49 0.000 1 81 21 ASN H H 8.40 0.000 1 82 21 ASN HA H 4.81 0.000 1 83 21 ASN HB2 H 2.78 0.000 1 84 21 ASN HB3 H 2.67 0.018 1 85 21 ASN HD21 H 7.71 0.002 1 86 21 ASN HD22 H 7.08 0.000 1 87 22 PRO HA H 4.48 0.001 1 88 22 PRO HD2 H 4.07 0.000 1 89 22 PRO HD3 H 3.83 0.000 1 90 23 ARG H H 7.90 0.000 1 91 23 ARG HA H 4.28 0.000 1 92 23 ARG HE H 7.28 0.000 2 93 24 ALA H H 7.65 0.001 1 94 24 ALA HA H 4.68 0.001 1 95 24 ALA HB H 1.17 0.001 1 96 25 TRP H H 8.50 0.000 1 97 25 TRP HA H 4.85 0.000 1 98 25 TRP HB2 H 3.22 0.018 1 99 25 TRP HB3 H 3.11 0.001 1 100 25 TRP HD1 H 7.16 0.000 1 101 25 TRP HE3 H 7.58 0.002 1 102 25 TRP HE1 H 10.12 0.000 1 103 25 TRP HZ3 H 7.17 0.000 1 104 25 TRP HZ2 H 7.25 0.025 1 105 25 TRP HH2 H 7.47 0.000 1 106 26 CYS H H 9.27 0.001 1 107 26 CYS HA H 4.54 0.000 1 108 26 CYS HB2 H 3.05 0.026 1 109 26 CYS HB3 H 2.87 0.000 1 110 27 SER H H 8.43 0.001 1 111 27 SER HA H 4.78 0.001 1 112 27 SER HB2 H 4.00 0.024 1 113 27 SER HB3 H 3.97 0.000 1 114 28 SER H H 9.30 0.000 1 115 28 SER HA H 3.97 0.000 1 116 28 SER HB2 H 3.72 0.005 1 117 28 SER HB3 H 3.57 0.002 1 118 29 TYR H H 7.79 0.000 1 119 29 TYR HA H 4.29 0.000 1 120 29 TYR HB2 H 3.02 0.000 1 121 29 TYR HB3 H 2.84 0.000 1 122 29 TYR HD1 H 7.07 0.000 3 123 29 TYR HE1 H 6.81 0.000 3 124 30 ALA H H 7.73 0.000 1 125 30 ALA HA H 4.17 0.000 1 126 30 ALA HB H 1.32 0.000 1 127 31 ASN H H 8.29 0.000 1 128 31 ASN HA H 4.47 0.000 1 129 31 ASN HB2 H 3.29 0.000 1 130 31 ASN HB3 H 2.34 0.000 1 131 31 ASN HD21 H 7.51 0.000 1 132 31 ASN HD22 H 7.22 0.001 1 133 32 LYS H H 7.11 0.000 1 134 32 LYS HA H 4.47 0.000 1 135 32 LYS HB2 H 1.85 0.000 1 136 32 LYS HB3 H 1.33 0.001 1 137 32 LYS HG2 H 1.18 0.021 1 138 32 LYS HG3 H 1.07 0.021 1 139 32 LYS HD2 H 1.57 0.003 1 140 32 LYS HD3 H 1.50 0.000 1 141 33 CYS H H 9.67 0.000 1 142 33 CYS HA H 4.65 0.000 1 143 33 CYS HB2 H 3.10 0.000 1 144 33 CYS HB3 H 2.62 0.239 1 145 34 LEU H H 8.64 0.001 1 146 34 LEU HA H 4.51 0.000 1 147 34 LEU HG H 1.36 0.016 1 148 34 LEU HD1 H 0.83 0.020 2 149 34 LEU HD2 H 0.79 0.000 2 stop_ save_