data_7186 #Corrected using PDB structure: 2GX1A # #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 # 5 T HA 3.40 4.27 # 8 K HA 5.01 3.97 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.04 N/A N/A N/A N/A -0.18 # #bmr7186.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7186.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 #+/-0.07 N/A N/A N/A N/A +/-0.21 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.617 N/A N/A N/A N/A 0.508 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.174 N/A N/A N/A N/A 0.537 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for Magi 5 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sabo Jennifer K. . 2 Corzo Gerardo . . 3 Bosmans Frank . . 4 Billen Bert . . 5 Villegas Elba . . 6 Tygat Jan . . 7 Norton Raymond S. . stop_ _BMRB_accession_number 7186 _BMRB_flat_file_name bmr7186.str _Entry_type new _Submission_date 2006-06-21 _Accession_date 2006-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 160 'coupling constants' 14 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure and alanine scan of a spider toxin that affects the activation of mammalian voltage-gated sodium channels ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Corzo Gerardo . . 2 Sabo Jennifer K. . 3 Bosmans Frank . . 4 Billen Bert . . 5 Villegas Elba . . 6 Tygat Jan . . 7 Norton Raymond S. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "Spider toxin" stop_ save_ ################################## # Molecular system description # ################################## save_system_Magi_5 _Saveframe_category molecular_system _Mol_system_name "Spider toxin Magi 5" _Abbreviation_common "Magi 5" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Magi 5 polypeptide" $Magi_5 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 2GX1 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Magi_5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Magi 5" _Name_variant . _Abbreviation_common "Magi 5" _Molecular_mass 3268.8 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GCKLTFWKCKNKKECCGWNA CALGICMPR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 LYS 4 LEU 5 THR 6 PHE 7 TRP 8 LYS 9 CYS 10 LYS 11 ASN 12 LYS 13 LYS 14 GLU 15 CYS 16 CYS 17 GLY 18 TRP 19 ASN 20 ALA 21 CYS 22 ALA 23 LEU 24 GLY 25 ILE 26 CYS 27 MET 28 PRO 29 ARG stop_ _Sequence_homology_query_date 2007-03-02 _Sequence_homology_query_revised_last_date 2006-12-28 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 2GX1 "A Chain A, Solution Structure And AlanineScan Of A Spider Toxin That Affects The Activation OfMammalian Sodium Channels" 100.00 29 100 100 7e-13 DBJ BAD13408.1 "Magi 5 [Macrothele gigas]" 36.71 79 100 100 7e-13 SWISS-PROT P61232 "TXR3_MACRV Raventoxin-3 (Raventoxin III)" 100.00 29 100 100 7e-13 SWISS-PROT P83561 "TXMG5_MACGS Neurotoxin magi-5 precursor" 36.71 79 100 100 7e-13 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 "Magi 5 polypeptide" 2 CYS SG "Magi 5 polypeptide" 16 CYS SG single disulfide "Magi 5 polypeptide" 9 CYS SG "Magi 5 polypeptide" 21 CYS SG single disulfide "Magi 5 polypeptide" 15 CYS SG "Magi 5 polypeptide" 26 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 $Magi_5 "Macrothele gigas" 223896 Eukaryota Metazoa Macrothele gigas 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 $Magi_5 '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 $Magi_5 2.2 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task processing stop_ _Details "Bruker Biospin" save_ save_Topspin _Saveframe_category software _Name Topspin _Version 1.3 loop_ _Task processing stop_ _Details "Bruker Biospin" save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "data analysis" stop_ _Details Bartels save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task "structure solution" stop_ _Details Hermann save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.9.3 loop_ _Task refinement stop_ _Details Schwieters save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 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 ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.2 pH temperature 278 0.1 K 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 DSS H 1 "methyl protons" ppm 0.00 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 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 "Magi 5 polypeptide" 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 GLY HA3 H 3.90 0.02 1 2 2 CYS H H 8.58 0.02 1 3 2 CYS HA H 4.87 0.02 1 4 2 CYS HB3 H 3.06 0.02 1 5 3 LYS H H 9.27 0.02 1 6 3 LYS HA H 4.30 0.02 1 7 3 LYS HB2 H 1.91 0.02 2 8 3 LYS HB3 H 2.02 0.02 2 9 3 LYS HG2 H 1.57 0.02 2 10 3 LYS HG3 H 1.74 0.02 2 11 3 LYS HD3 H 1.99 0.02 1 12 3 LYS HE3 H 3.13 0.02 1 13 4 LEU H H 6.01 0.02 1 14 4 LEU HA H 3.89 0.02 1 15 4 LEU HB2 H 0.45 0.02 2 16 4 LEU HB3 H 1.35 0.02 2 17 4 LEU HG H 0.88 0.02 1 18 4 LEU HD1 H 0.64 0.02 1 19 4 LEU HD2 H 0.71 0.02 1 20 5 THR H H 7.40 0.02 1 21 5 THR HA H 3.36 0.02 1 22 5 THR HB H 3.48 0.02 1 23 5 THR HG1 H 5.56 0.02 1 24 5 THR HG2 H 0.36 0.02 1 25 6 PHE H H 9.60 0.02 1 26 6 PHE HA H 4.22 0.02 1 27 6 PHE HB2 H 3.46 0.02 2 28 6 PHE HB3 H 3.76 0.02 2 29 6 PHE HD1 H 7.31 0.02 1 30 6 PHE HE1 H 7.40 0.02 1 31 6 PHE HZ H 7.33 0.02 1 32 7 TRP H H 8.46 0.02 1 33 7 TRP HA H 4.73 0.02 1 34 7 TRP HB2 H 3.35 0.02 2 35 7 TRP HB3 H 3.56 0.02 2 36 7 TRP HD1 H 7.29 0.02 1 37 7 TRP HE1 H 10.59 0.02 1 38 7 TRP HE3 H 7.71 0.02 1 39 7 TRP HZ2 H 7.63 0.02 1 40 7 TRP HZ3 H 7.31 0.02 1 41 7 TRP HH2 H 7.34 0.02 1 42 8 LYS H H 8.37 0.02 1 43 8 LYS HA H 4.97 0.02 1 44 8 LYS HB2 H 1.76 0.02 2 45 8 LYS HB3 H 1.87 0.02 2 46 8 LYS HG3 H 1.48 0.02 1 47 8 LYS HD3 H 1.66 0.02 1 48 8 LYS HE3 H 2.98 0.02 1 49 9 CYS H H 8.59 0.02 1 50 9 CYS HA H 4.97 0.02 1 51 9 CYS HB3 H 3.08 0.02 1 52 10 LYS H H 9.39 0.02 1 53 10 LYS HA H 4.40 0.02 1 54 10 LYS HB2 H 1.76 0.02 2 55 10 LYS HB3 H 1.81 0.02 2 56 10 LYS HG2 H 1.43 0.02 2 57 10 LYS HG3 H 1.50 0.02 2 58 10 LYS HD3 H 1.56 0.02 1 59 10 LYS HE3 H 2.99 0.02 2 60 11 ASN H H 7.64 0.02 1 61 11 ASN HA H 4.70 0.02 1 62 11 ASN HB3 H 2.90 0.02 1 63 11 ASN HD21 H 7.83 0.02 1 64 11 ASN HD22 H 6.86 0.02 1 65 12 LYS H H 9.03 0.02 1 66 12 LYS HA H 3.94 0.02 1 67 12 LYS HB2 H 1.75 0.02 2 68 12 LYS HB3 H 2.18 0.02 2 69 12 LYS HG3 H 1.54 0.02 1 70 12 LYS HD3 H 1.40 0.02 1 71 12 LYS HE3 H 2.88 0.02 1 72 13 LYS H H 8.40 0.02 1 73 13 LYS HA H 3.97 0.02 1 74 13 LYS HB3 H 1.76 0.02 1 75 13 LYS HG3 H 1.34 0.02 1 76 13 LYS HD3 H 1.55 0.02 1 77 13 LYS HE3 H 2.82 0.02 1 78 14 GLU H H 7.58 0.02 1 79 14 GLU HA H 4.21 0.02 1 80 14 GLU HB3 H 2.31 0.02 1 81 14 GLU HG2 H 2.13 0.02 2 82 14 GLU HG3 H 2.44 0.02 2 83 15 CYS H H 7.93 0.02 1 84 15 CYS HA H 4.85 0.02 1 85 15 CYS HB2 H 2.96 0.02 2 86 15 CYS HB3 H 3.10 0.02 2 87 16 CYS H H 9.48 0.02 1 88 16 CYS HA H 4.50 0.02 1 89 16 CYS HB2 H 2.44 0.02 2 90 16 CYS HB3 H 3.07 0.02 2 91 17 GLY H H 8.95 0.02 1 92 17 GLY HA2 H 3.54 0.02 2 93 17 GLY HA3 H 3.75 0.02 2 94 18 TRP H H 8.72 0.02 1 95 18 TRP HA H 4.77 0.02 1 96 18 TRP HB2 H 3.22 0.02 2 97 18 TRP HB3 H 3.38 0.02 2 98 18 TRP HD1 H 7.24 0.02 1 99 18 TRP HE1 H 10.18 0.02 1 100 18 TRP HE3 H 7.62 0.02 1 101 18 TRP HZ2 H 7.50 0.02 1 102 18 TRP HZ3 H 7.15 0.02 1 103 18 TRP HH2 H 7.23 0.02 1 104 19 ASN H H 7.03 0.02 1 105 19 ASN HA H 4.56 0.02 1 106 19 ASN HB2 H 2.46 0.02 2 107 19 ASN HB3 H 2.79 0.02 2 108 19 ASN HD21 H 7.28 0.02 1 109 19 ASN HD22 H 6.65 0.02 1 110 20 ALA H H 8.44 0.02 1 111 20 ALA HA H 4.18 0.02 1 112 20 ALA HB H 1.34 0.02 1 113 21 CYS H H 8.33 0.02 1 114 21 CYS HA H 5.04 0.02 1 115 21 CYS HB2 H 2.47 0.02 2 116 21 CYS HB3 H 2.74 0.02 2 117 22 ALA H H 9.01 0.02 1 118 22 ALA HA H 4.70 0.02 1 119 22 ALA HB H 1.31 0.02 1 120 23 LEU H H 9.35 0.02 1 121 23 LEU HA H 3.98 0.02 1 122 23 LEU HB2 H 1.62 0.02 2 123 23 LEU HB3 H 1.97 0.02 2 124 23 LEU HG H 1.54 0.02 1 125 23 LEU HD1 H 0.90 0.02 1 126 23 LEU HD2 H 0.95 0.02 1 127 24 GLY H H 8.31 0.02 1 128 24 GLY HA2 H 3.91 0.02 2 129 24 GLY HA3 H 4.11 0.02 2 130 25 ILE H H 7.67 0.02 1 131 25 ILE HA H 5.08 0.02 1 132 25 ILE HB H 1.69 0.02 1 133 25 ILE HG12 H 1.16 0.02 1 134 25 ILE HG13 H 1.48 0.02 1 135 25 ILE HG2 H 0.90 0.02 1 136 25 ILE HD1 H 0.92 0.02 1 137 26 CYS H H 8.71 0.02 1 138 26 CYS HA H 5.28 0.02 1 139 26 CYS HB2 H 2.83 0.02 2 140 26 CYS HB3 H 3.08 0.02 2 141 27 MET H H 9.42 0.02 1 142 27 MET HA H 5.12 0.02 1 143 27 MET HB2 H 1.93 0.02 2 144 27 MET HB3 H 2.13 0.02 2 145 27 MET HG2 H 2.65 0.02 2 146 27 MET HG3 H 2.74 0.02 2 147 28 PRO HA H 4.48 0.02 1 148 28 PRO HB2 H 2.20 0.02 2 149 28 PRO HB3 H 2.25 0.02 2 150 28 PRO HG2 H 1.95 0.02 2 151 28 PRO HG3 H 2.11 0.02 2 152 28 PRO HD2 H 3.48 0.02 2 153 28 PRO HD3 H 3.71 0.02 2 154 29 ARG H H 8.03 0.02 1 155 29 ARG HA H 4.07 0.02 1 156 29 ARG HB2 H 1.71 0.02 2 157 29 ARG HB3 H 1.79 0.02 2 158 29 ARG HG3 H 1.60 0.02 1 159 29 ARG HD3 H 3.13 0.02 1 160 29 ARG HE H 7.17 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name "Magi 5 polypeptide" loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 6 PHE H 6 PHE HA 6.8 0.1 3JHNHA 7 TRP H 7 TRP HA 7.5 0.1 3JHNHA 10 LYS H 10 LYS HA 7.5 0.1 3JHNHA 11 ASN H 11 ASN HA 6.6 0.1 3JHNHA 12 LYS H 12 LYS HA 6.1 0.1 3JHNHA 15 CYS H 15 CYS HA 7.5 0.1 3JHNHA 18 TRP H 18 TRP HA 7.3 0.1 3JHNHA 21 CYS H 21 CYS HA 10.3 0.1 3JHNHA 22 ALA H 22 ALA HA 9.3 0.1 3JHNHA 23 LEU H 23 LEU HA 7.6 0.1 3JHNHA 25 ILE H 25 ILE HA 9.0 0.1 3JHNHA 26 CYS H 26 CYS HA 7.2 0.1 3JHNHA 27 MET H 27 MET HA 8.4 0.1 3JHNHA 29 ARG H 29 ARG HA 7.1 0.1 stop_ save_