data_7186 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for Magi 5 ; _BMRB_accession_number 7186 _BMRB_flat_file_name bmr7186.str _Entry_type original _Submission_date 2006-06-21 _Accession_date 2006-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . 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_ 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_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-12-04 original author 'original release' 2008-07-16 update BMRB 'update entry citation' stop_ _Original_release_date 2006-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and alanine scan of a spider toxin that affects the activation of mammalian voltage-gated sodium channels ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17148449 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 282 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4643 _Page_last 4652 _Year 2007 _Details . 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_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Magi_5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Magi 5' _Abbreviation_common 'Magi 5' _Molecular_mass 3268.8 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GCKLTFWKCKNKKECCGWNA CALGICMPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 LYS 4 4 LEU 5 5 THR 6 6 PHE 7 7 TRP 8 8 LYS 9 9 CYS 10 10 LYS 11 11 ASN 12 12 LYS 13 13 LYS 14 14 GLU 15 15 CYS 16 16 CYS 17 17 GLY 18 18 TRP 19 19 ASN 20 20 ALA 21 21 CYS 22 22 ALA 23 23 LEU 24 24 GLY 25 25 ILE 26 26 CYS 27 27 MET 28 28 PRO 29 29 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 _Details . 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 'X-PLOR 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 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.2 pH pressure 1 . atm temperature 278 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H DQF-COSY' stop_ 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' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _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 _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Magi 5 polypeptide' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _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_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 6 PHE H 6 PHE HA 6.8 . . 0.1 2 3JHNHA 7 TRP H 7 TRP HA 7.5 . . 0.1 3 3JHNHA 10 LYS H 10 LYS HA 7.5 . . 0.1 4 3JHNHA 11 ASN H 11 ASN HA 6.6 . . 0.1 5 3JHNHA 12 LYS H 12 LYS HA 6.1 . . 0.1 6 3JHNHA 15 CYS H 15 CYS HA 7.5 . . 0.1 7 3JHNHA 18 TRP H 18 TRP HA 7.3 . . 0.1 8 3JHNHA 21 CYS H 21 CYS HA 10.3 . . 0.1 9 3JHNHA 22 ALA H 22 ALA HA 9.3 . . 0.1 10 3JHNHA 23 LEU H 23 LEU HA 7.6 . . 0.1 11 3JHNHA 25 ILE H 25 ILE HA 9.0 . . 0.1 12 3JHNHA 26 CYS H 26 CYS HA 7.2 . . 0.1 13 3JHNHA 27 MET H 27 MET HA 8.4 . . 0.1 14 3JHNHA 29 ARG H 29 ARG HA 7.1 . . 0.1 stop_ save_