data_6428 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Probing the pH-dependent structural features of a-KTx12.1, a potassium channel blocker from the scorpion Tityus serrulatus ; _BMRB_accession_number 6428 _BMRB_flat_file_name bmr6428.str _Entry_type original _Submission_date 2004-12-10 _Accession_date 2004-12-10 _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 Oyama Sergio . Jr. 2 Pristovsek Primoz . . 3 Franzoni Lorella . . 4 Pertinhez Thelma A. . 5 Schinina Eugenia . . 6 Luecke Christian . . 7 Rueterjans Heinz . . 8 Arantes Eliane C.B. . 9 Spisni Alberto . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 636 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-08-11 original BMRB . stop_ _Original_release_date 2004-12-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Probing the pH-dependent structural features of alpha-KTx12.1 a potassium channel blocker from the scorpion Tityus serrulatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15772309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oyama Sergio . Jr. 2 Pristovsek Primoz . . 3 Franzoni Lorella . . 4 Pertinhez Thelma A. . 5 Schinina Eugenia . . 6 Luecke Christian . . 7 Rueterjans Heinz . . 8 Arantes Eliane C.B. . 9 Spisni Alberto . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1025 _Page_last 1038 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_alpha-KTx12.1 _Saveframe_category molecular_system _Mol_system_name alpha-KTx12.1 _Abbreviation_common alpha-KTx12.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-KTx12.1 $tstx 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_tstx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-KTx12.1 _Abbreviation_common tstx _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; WCSTCLDLACGASRECYDPC FKAFGRAHGKCMNNKCRCYT ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 CYS 3 SER 4 THR 5 CYS 6 LEU 7 ASP 8 LEU 9 ALA 10 CYS 11 GLY 12 ALA 13 SER 14 ARG 15 GLU 16 CYS 17 TYR 18 ASP 19 PRO 20 CYS 21 PHE 22 LYS 23 ALA 24 PHE 25 GLY 26 ARG 27 ALA 28 HIS 29 GLY 30 LYS 31 CYS 32 MET 33 ASN 34 ASN 35 LYS 36 CYS 37 ARG 38 CYS 39 TYR 40 THR 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 $tstx 'Brazilian scorpion' 6887 Eukaryota Metazoa Tityus serrulatus 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 $tstx 'purified from the natural source' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $tstx . mM 0.5 0.7 . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.1 pH temperature 308 0.05 K stop_ save_ save_condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 308 0.05 K stop_ save_ save_condition_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 308 0.05 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 water H 1 protons ppm 4.69 internal direct cylindrical internal parallel 1.00 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY TOCSY COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name alpha-KTx12.1 _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 TRP HD1 H 7.33 0.01 1 2 . 1 TRP HE1 H 10.16 0.01 1 3 . 1 TRP HE3 H 7.74 0.01 1 4 . 1 TRP HZ2 H 7.56 0.01 1 5 . 1 TRP HZ3 H 7.22 0.01 1 6 . 1 TRP HH2 H 7.30 0.01 1 7 . 2 CYS H H 8.43 0.01 9 8 . 2 CYS HA H 4.76 0.01 1 9 . 2 CYS HB2 H 3.40 0.01 2 10 . 2 CYS HB3 H 3.28 0.01 2 11 . 3 SER H H 7.41 0.01 1 12 . 3 SER HA H 4.11 0.01 1 13 . 3 SER HB2 H 4.01 0.01 1 14 . 3 SER HB3 H 4.01 0.01 1 15 . 4 THR H H 7.58 0.01 1 16 . 4 THR HA H 4.08 0.01 1 17 . 4 THR HB H 3.99 0.01 1 18 . 4 THR HG2 H 0.68 0.01 1 19 . 5 CYS H H 7.54 0.01 1 20 . 5 CYS HA H 4.95 0.01 1 21 . 5 CYS HB2 H 3.32 0.01 2 22 . 5 CYS HB3 H 3.28 0.01 2 23 . 6 LEU H H 8.44 0.01 1 24 . 6 LEU HA H 4.70 0.01 1 25 . 6 LEU HB2 H 1.68 0.01 1 26 . 6 LEU HB3 H 1.56 0.01 1 27 . 6 LEU HG H 1.77 0.01 1 28 . 6 LEU HD1 H 0.80 0.01 1 29 . 6 LEU HD2 H 0.86 0.01 1 30 . 7 ASP H H 8.72 0.01 1 31 . 7 ASP HA H 4.77 0.01 1 32 . 7 ASP HB2 H 2.54 0.01 1 33 . 7 ASP HB3 H 2.84 0.01 1 34 . 8 LEU H H 7.35 0.01 1 35 . 8 LEU HA H 4.40 0.01 1 36 . 8 LEU HB2 H 1.42 0.01 1 37 . 8 LEU HB3 H 1.37 0.01 1 38 . 8 LEU HG H 1.62 0.01 1 39 . 8 LEU HD1 H 0.92 0.01 1 40 . 8 LEU HD2 H 0.98 0.01 1 41 . 9 ALA H H 8.31 0.01 1 42 . 9 ALA HA H 4.92 0.01 1 43 . 9 ALA HB H 1.43 0.01 1 44 . 10 CYS H H 7.88 0.01 1 45 . 10 CYS HA H 4.84 0.01 1 46 . 10 CYS HB2 H 2.88 0.01 1 47 . 10 CYS HB3 H 3.05 0.01 1 48 . 11 GLY H H 9.50 0.01 1 49 . 11 GLY HA2 H 4.32 0.01 2 50 . 11 GLY HA3 H 3.75 0.01 2 51 . 12 ALA H H 7.88 0.01 1 52 . 12 ALA HA H 4.75 0.01 1 53 . 12 ALA HB H 1.52 0.01 1 54 . 13 SER H H 9.20 0.01 1 55 . 13 SER HA H 4.14 0.01 1 56 . 13 SER HB2 H 4.02 0.01 1 57 . 13 SER HB3 H 4.02 0.01 1 58 . 14 ARG H H 8.55 0.01 1 59 . 14 ARG HA H 4.93 0.01 9 60 . 14 ARG HB2 H 1.77 0.01 1 61 . 14 ARG HB3 H 1.68 0.01 1 62 . 14 ARG HG2 H 1.55 0.01 2 63 . 14 ARG HG3 H 1.49 0.01 2 64 . 14 ARG HD2 H 3.15 0.01 1 65 . 14 ARG HD3 H 3.15 0.01 1 66 . 14 ARG HE H 7.25 0.01 1 67 . 15 GLU H H 7.43 0.01 1 68 . 15 GLU HA H 4.13 0.01 1 69 . 15 GLU HB2 H 2.25 0.01 1 70 . 15 GLU HB3 H 2.30 0.01 1 71 . 15 GLU HG2 H 2.48 0.01 1 72 . 15 GLU HG3 H 2.48 0.01 1 73 . 16 CYS H H 8.03 0.01 1 74 . 16 CYS HA H 4.72 0.01 1 75 . 16 CYS HB2 H 3.21 0.01 2 76 . 16 CYS HB3 H 2.72 0.01 2 77 . 17 TYR H H 7.32 0.01 1 78 . 17 TYR HA H 4.17 0.01 1 79 . 17 TYR HB2 H 3.23 0.01 2 80 . 17 TYR HB3 H 3.18 0.01 2 81 . 17 TYR HD1 H 7.05 0.01 1 82 . 17 TYR HD2 H 7.05 0.01 1 83 . 17 TYR HE1 H 6.94 0.01 1 84 . 17 TYR HE2 H 6.94 0.01 1 85 . 18 ASP H H 9.18 0.01 1 86 . 18 ASP HA H 4.83 0.01 1 87 . 18 ASP HB2 H 2.80 0.01 2 88 . 18 ASP HB3 H 2.74 0.01 2 89 . 19 PRO HA H 4.27 0.01 1 90 . 19 PRO HB2 H 2.31 0.01 1 91 . 19 PRO HB3 H 1.66 0.01 1 92 . 19 PRO HG2 H 2.11 0.01 1 93 . 19 PRO HG3 H 2.11 0.01 1 94 . 19 PRO HD2 H 3.62 0.01 1 95 . 19 PRO HD3 H 3.71 0.01 1 96 . 20 CYS H H 7.85 0.01 1 97 . 20 CYS HA H 4.28 0.01 1 98 . 20 CYS HB2 H 3.34 0.01 2 99 . 20 CYS HB3 H 3.28 0.01 2 100 . 21 PHE H H 8.55 0.01 1 101 . 21 PHE HA H 4.04 0.01 1 102 . 21 PHE HB2 H 3.05 0.01 1 103 . 21 PHE HB3 H 3.35 0.01 1 104 . 21 PHE HD1 H 7.01 0.01 1 105 . 21 PHE HD2 H 7.01 0.01 1 106 . 21 PHE HE1 H 7.04 0.01 1 107 . 21 PHE HE2 H 7.04 0.01 1 108 . 21 PHE HZ H 7.32 0.01 1 109 . 22 LYS H H 8.55 0.01 1 110 . 22 LYS HA H 3.77 0.01 1 111 . 22 LYS HB2 H 1.84 0.01 1 112 . 22 LYS HB3 H 1.77 0.01 1 113 . 22 LYS HG2 H 1.49 0.01 1 114 . 22 LYS HG3 H 1.49 0.01 1 115 . 22 LYS HD2 H 1.68 0.01 1 116 . 22 LYS HD3 H 1.68 0.01 1 117 . 22 LYS HE2 H 3.14 0.01 1 118 . 22 LYS HE3 H 3.14 0.01 1 119 . 23 ALA H H 7.74 0.01 1 120 . 23 ALA HA H 4.01 0.01 1 121 . 23 ALA HB H 0.90 0.01 1 122 . 24 PHE H H 7.96 0.01 1 123 . 24 PHE HA H 4.95 0.01 1 124 . 24 PHE HB2 H 2.90 0.01 1 125 . 24 PHE HB3 H 3.47 0.01 1 126 . 24 PHE HD1 H 7.41 0.01 1 127 . 24 PHE HD2 H 7.41 0.01 1 128 . 24 PHE HE1 H 7.22 0.01 1 129 . 24 PHE HE2 H 7.22 0.01 1 130 . 24 PHE HZ H 7.30 0.01 1 131 . 25 GLY H H 8.02 0.01 1 132 . 25 GLY HA2 H 3.34 0.01 1 133 . 25 GLY HA3 H 4.04 0.01 1 134 . 26 ARG H H 7.05 0.01 1 135 . 26 ARG HA H 4.66 0.01 1 136 . 26 ARG HB2 H 1.85 0.01 1 137 . 26 ARG HB3 H 1.85 0.01 1 138 . 26 ARG HG2 H 1.67 0.01 2 139 . 26 ARG HG3 H 1.58 0.01 2 140 . 26 ARG HD2 H 3.16 0.01 2 141 . 26 ARG HD3 H 3.03 0.01 2 142 . 26 ARG HE H 7.29 0.01 1 143 . 27 ALA H H 8.83 0.01 1 144 . 27 ALA HA H 4.63 0.01 1 145 . 27 ALA HB H 1.17 0.01 1 146 . 28 HIS H H 7.82 0.01 1 147 . 28 HIS HA H 4.61 0.01 1 148 . 28 HIS HB2 H 2.98 0.01 2 149 . 28 HIS HB3 H 2.86 0.01 2 150 . 28 HIS HD2 H 8.09 0.01 1 151 . 28 HIS HE1 H 7.04 0.01 1 152 . 29 GLY H H 7.57 0.01 1 153 . 29 GLY HA2 H 4.87 0.01 1 154 . 29 GLY HA3 H 3.82 0.01 1 155 . 30 LYS H H 9.19 0.01 1 156 . 30 LYS HA H 4.80 0.01 1 157 . 30 LYS HB2 H 1.83 0.01 1 158 . 30 LYS HB3 H 1.83 0.01 1 159 . 30 LYS HG2 H 1.39 0.01 1 160 . 30 LYS HG3 H 1.39 0.01 1 161 . 30 LYS HD2 H 1.68 0.01 1 162 . 30 LYS HD3 H 1.68 0.01 1 163 . 30 LYS HE2 H 2.89 0.01 1 164 . 30 LYS HE3 H 2.89 0.01 1 165 . 31 CYS H H 8.65 0.01 1 166 . 31 CYS HA H 4.93 0.01 1 167 . 31 CYS HB2 H 2.45 0.01 1 168 . 31 CYS HB3 H 2.84 0.01 1 169 . 32 MET H H 8.96 0.01 1 170 . 32 MET HA H 4.79 0.01 1 171 . 32 MET HB2 H 2.09 0.01 2 172 . 32 MET HB3 H 1.80 0.01 2 173 . 32 MET HG2 H 2.46 0.01 1 174 . 32 MET HG3 H 2.46 0.01 1 175 . 32 MET HE H 2.24 0.01 1 176 . 33 ASN H H 9.44 0.01 1 177 . 33 ASN HA H 4.32 0.01 1 178 . 33 ASN HB2 H 3.05 0.01 2 179 . 33 ASN HB3 H 2.84 0.01 2 180 . 33 ASN HD21 H 7.56 0.01 2 181 . 33 ASN HD22 H 6.89 0.01 2 182 . 34 ASN H H 8.69 0.01 1 183 . 34 ASN HA H 4.43 0.01 1 184 . 34 ASN HB2 H 3.03 0.01 1 185 . 34 ASN HB3 H 3.35 0.01 1 186 . 34 ASN HD21 H 7.63 0.01 2 187 . 34 ASN HD22 H 6.92 0.01 2 188 . 35 LYS H H 7.73 0.01 1 189 . 35 LYS HA H 5.40 0.01 1 190 . 35 LYS HB2 H 1.76 0.01 1 191 . 35 LYS HB3 H 1.98 0.01 1 192 . 35 LYS HG2 H 1.54 0.01 2 193 . 35 LYS HG3 H 1.40 0.01 2 194 . 35 LYS HD2 H 1.67 0.01 1 195 . 35 LYS HD3 H 1.67 0.01 1 196 . 35 LYS HE2 H 3.04 0.01 1 197 . 35 LYS HE3 H 3.04 0.01 1 198 . 36 CYS H H 8.05 0.01 1 199 . 36 CYS HA H 5.09 0.01 1 200 . 36 CYS HB2 H 2.67 0.01 1 201 . 36 CYS HB3 H 2.75 0.01 1 202 . 37 ARG H H 9.34 0.01 1 203 . 37 ARG HA H 4.84 0.01 1 204 . 37 ARG HB2 H 1.87 0.01 1 205 . 37 ARG HB3 H 1.87 0.01 1 206 . 37 ARG HG2 H 1.56 0.01 1 207 . 37 ARG HG3 H 1.56 0.01 1 208 . 37 ARG HD2 H 3.19 0.01 1 209 . 37 ARG HD3 H 3.19 0.01 1 210 . 37 ARG HE H 7.05 0.01 1 211 . 38 CYS H H 8.36 0.01 1 212 . 38 CYS HA H 5.38 0.01 1 213 . 38 CYS HB2 H 2.54 0.01 1 214 . 38 CYS HB3 H 3.40 0.01 1 215 . 39 TYR H H 8.09 0.01 1 216 . 39 TYR HA H 4.82 0.01 1 217 . 39 TYR HB2 H 3.16 0.01 1 218 . 39 TYR HB3 H 2.71 0.01 1 219 . 39 TYR HD1 H 7.02 0.01 1 220 . 39 TYR HD2 H 7.02 0.01 1 221 . 39 TYR HE1 H 6.64 0.01 1 222 . 39 TYR HE2 H 6.64 0.01 1 223 . 40 THR H H 8.07 0.01 1 224 . 40 THR HA H 4.09 0.01 1 225 . 40 THR HB H 4.28 0.01 1 226 . 40 THR HG2 H 1.12 0.01 1 stop_ save_ save_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY TOCSY COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name alpha-KTx12.1 _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 TRP HD1 H 7.30 0.01 1 2 . 1 TRP HE1 H 10.11 0.01 1 3 . 1 TRP HE3 H 7.59 0.01 1 4 . 1 TRP HZ2 H 7.46 0.01 1 5 . 1 TRP HZ3 H 7.15 0.01 1 6 . 1 TRP HH2 H 7.23 0.01 1 7 . 4 THR H H 7.29 0.01 1 8 . 4 THR HA H 4.15 0.01 1 9 . 4 THR HB H 3.83 0.01 1 10 . 4 THR HG2 H 0.59 0.01 1 11 . 5 CYS H H 7.24 0.01 1 12 . 5 CYS HA H 4.92 0.01 1 13 . 5 CYS HB2 H 3.02 0.01 2 14 . 5 CYS HB3 H 2.81 0.01 2 15 . 6 LEU H H 8.44 0.01 1 16 . 6 LEU HA H 4.70 0.01 1 17 . 6 LEU HB2 H 1.66 0.01 1 18 . 6 LEU HB3 H 1.54 0.01 1 19 . 6 LEU HG H 1.81 0.01 1 20 . 6 LEU HD1 H 0.79 0.01 1 21 . 6 LEU HD2 H 0.86 0.01 1 22 . 7 ASP H H 8.75 0.01 1 23 . 7 ASP HA H 4.77 0.01 1 24 . 7 ASP HB2 H 2.44 0.01 1 25 . 7 ASP HB3 H 2.82 0.01 1 26 . 8 LEU H H 7.29 0.01 1 27 . 8 LEU HA H 4.40 0.01 1 28 . 8 LEU HB2 H 1.41 0.01 1 29 . 8 LEU HB3 H 1.36 0.01 1 30 . 8 LEU HG H 1.61 0.01 1 31 . 8 LEU HD1 H 0.92 0.01 1 32 . 8 LEU HD2 H 0.97 0.01 1 33 . 9 ALA H H 8.30 0.01 1 34 . 9 ALA HA H 4.96 0.01 1 35 . 9 ALA HB H 1.42 0.01 1 36 . 10 CYS H H 7.88 0.01 1 37 . 10 CYS HA H 4.84 0.01 1 38 . 10 CYS HB2 H 2.84 0.01 1 39 . 10 CYS HB3 H 3.04 0.01 1 40 . 11 GLY H H 9.55 0.01 1 41 . 11 GLY HA2 H 4.31 0.01 2 42 . 11 GLY HA3 H 3.73 0.01 2 43 . 12 ALA H H 7.83 0.01 1 44 . 12 ALA HA H 4.76 0.01 1 45 . 12 ALA HB H 1.50 0.01 1 46 . 14 ARG HB2 H 1.64 0.01 9 47 . 14 ARG HB3 H 1.64 0.01 9 48 . 14 ARG HG2 H 1.51 0.01 9 49 . 14 ARG HG3 H 1.46 0.01 9 50 . 15 GLU H H 7.38 0.01 1 51 . 15 GLU HA H 4.08 0.01 1 52 . 15 GLU HB2 H 2.23 0.01 1 53 . 15 GLU HB3 H 2.27 0.01 1 54 . 15 GLU HG2 H 2.44 0.01 1 55 . 15 GLU HG3 H 2.44 0.01 1 56 . 16 CYS H H 8.07 0.01 1 57 . 16 CYS HA H 4.71 0.01 1 58 . 16 CYS HB2 H 3.21 0.01 2 59 . 16 CYS HB3 H 2.76 0.01 2 60 . 17 TYR H H 7.30 0.01 1 61 . 17 TYR HA H 4.14 0.01 1 62 . 17 TYR HB2 H 3.22 0.01 2 63 . 17 TYR HB3 H 3.09 0.01 2 64 . 17 TYR HD1 H 6.98 0.01 1 65 . 17 TYR HD2 H 6.98 0.01 1 66 . 17 TYR HE1 H 6.96 0.01 1 67 . 17 TYR HE2 H 6.96 0.01 1 68 . 18 ASP H H 9.15 0.01 1 69 . 18 ASP HA H 4.88 0.01 1 70 . 18 ASP HB2 H 2.77 0.01 2 71 . 18 ASP HB3 H 2.75 0.01 2 72 . 19 PRO HA H 4.27 0.01 1 73 . 19 PRO HB2 H 2.30 0.01 1 74 . 19 PRO HB3 H 1.66 0.01 1 75 . 19 PRO HG2 H 2.10 0.01 1 76 . 19 PRO HG3 H 2.10 0.01 1 77 . 19 PRO HD2 H 3.64 0.01 1 78 . 19 PRO HD3 H 3.70 0.01 1 79 . 20 CYS H H 8.05 0.01 1 80 . 20 CYS HA H 4.28 0.01 1 81 . 20 CYS HB2 H 3.55 0.01 2 82 . 20 CYS HB3 H 3.27 0.01 2 83 . 21 PHE H H 8.64 0.01 1 84 . 21 PHE HA H 3.95 0.01 1 85 . 21 PHE HB2 H 3.06 0.01 1 86 . 21 PHE HB3 H 3.48 0.01 1 87 . 21 PHE HD1 H 7.04 0.01 1 88 . 21 PHE HD2 H 7.04 0.01 1 89 . 21 PHE HE1 H 7.34 0.01 1 90 . 21 PHE HE2 H 7.34 0.01 1 91 . 21 PHE HZ H 7.31 0.01 1 92 . 22 LYS H H 8.36 0.01 1 93 . 22 LYS HA H 3.73 0.01 1 94 . 22 LYS HB2 H 1.85 0.01 1 95 . 22 LYS HB3 H 1.85 0.01 1 96 . 22 LYS HG2 H 1.49 0.01 1 97 . 22 LYS HG3 H 1.49 0.01 1 98 . 22 LYS HD2 H 1.65 0.01 1 99 . 22 LYS HD3 H 1.65 0.01 1 100 . 22 LYS HE2 H 3.03 0.01 1 101 . 22 LYS HE3 H 3.03 0.01 1 102 . 23 ALA H H 7.70 0.01 1 103 . 23 ALA HA H 4.01 0.01 1 104 . 23 ALA HB H 0.94 0.01 1 105 . 24 PHE H H 8.32 0.01 1 106 . 24 PHE HA H 4.91 0.01 1 107 . 24 PHE HB2 H 3.14 0.01 1 108 . 24 PHE HB3 H 3.43 0.01 1 109 . 24 PHE HD1 H 7.41 0.01 1 110 . 24 PHE HD2 H 7.41 0.01 1 111 . 24 PHE HE1 H 7.19 0.01 1 112 . 24 PHE HE2 H 7.19 0.01 1 113 . 24 PHE HZ H 7.27 0.01 1 114 . 25 GLY H H 7.95 0.01 1 115 . 25 GLY HA2 H 3.35 0.01 1 116 . 25 GLY HA3 H 4.14 0.01 1 117 . 26 ARG H H 7.12 0.01 1 118 . 26 ARG HA H 4.66 0.01 1 119 . 26 ARG HB2 H 1.94 0.01 2 120 . 26 ARG HB3 H 1.81 0.01 2 121 . 26 ARG HG2 H 1.68 0.01 2 122 . 26 ARG HG3 H 1.55 0.01 2 123 . 26 ARG HD2 H 3.19 0.01 2 124 . 26 ARG HD3 H 3.14 0.01 2 125 . 27 ALA H H 9.12 0.01 1 126 . 27 ALA HA H 4.63 0.01 9 127 . 27 ALA HB H 1.18 0.01 1 128 . 28 HIS H H 7.85 0.01 1 129 . 28 HIS HA H 4.36 0.01 1 130 . 28 HIS HB2 H 2.92 0.01 2 131 . 28 HIS HB3 H 2.84 0.01 2 132 . 28 HIS HD2 H 7.48 0.01 1 133 . 28 HIS HE1 H 6.84 0.01 1 134 . 29 GLY H H 7.16 0.01 1 135 . 29 GLY HA2 H 4.48 0.01 1 136 . 29 GLY HA3 H 3.98 0.01 1 137 . 30 LYS H H 9.21 0.01 1 138 . 30 LYS HA H 4.88 0.01 1 139 . 30 LYS HB2 H 1.79 0.01 1 140 . 30 LYS HB3 H 1.79 0.01 1 141 . 30 LYS HG2 H 1.36 0.01 1 142 . 30 LYS HG3 H 1.36 0.01 1 143 . 30 LYS HD2 H 1.75 0.01 1 144 . 30 LYS HD3 H 1.75 0.01 1 145 . 30 LYS HE2 H 3.02 0.01 1 146 . 30 LYS HE3 H 3.02 0.01 1 147 . 31 CYS H H 8.72 0.01 1 148 . 31 CYS HA H 4.92 0.01 1 149 . 31 CYS HB2 H 2.40 0.01 1 150 . 31 CYS HB3 H 2.86 0.01 1 151 . 32 MET H H 9.00 0.01 1 152 . 32 MET HA H 4.79 0.01 1 153 . 32 MET HB2 H 2.10 0.01 2 154 . 32 MET HB3 H 1.81 0.01 2 155 . 32 MET HG2 H 2.46 0.01 1 156 . 32 MET HG3 H 2.46 0.01 1 157 . 32 MET HE H 2.24 0.01 1 158 . 33 ASN H H 9.54 0.01 9 159 . 33 ASN HA H 4.29 0.01 1 160 . 33 ASN HB2 H 3.01 0.01 2 161 . 33 ASN HB3 H 2.78 0.01 2 162 . 33 ASN HD21 H 7.64 0.01 2 163 . 33 ASN HD22 H 6.92 0.01 2 164 . 34 ASN H H 8.70 0.01 1 165 . 34 ASN HA H 4.40 0.01 1 166 . 34 ASN HB2 H 3.00 0.01 1 167 . 34 ASN HB3 H 3.34 0.01 1 168 . 34 ASN HD21 H 7.64 0.01 2 169 . 34 ASN HD22 H 6.92 0.01 2 170 . 35 LYS H H 7.73 0.01 1 171 . 35 LYS HA H 5.45 0.01 1 172 . 35 LYS HB2 H 1.71 0.01 1 173 . 35 LYS HB3 H 2.01 0.01 1 174 . 35 LYS HG2 H 1.48 0.01 2 175 . 35 LYS HG3 H 1.36 0.01 2 176 . 35 LYS HD2 H 1.57 0.01 1 177 . 35 LYS HD3 H 1.57 0.01 1 178 . 35 LYS HE2 H 2.96 0.01 1 179 . 35 LYS HE3 H 2.96 0.01 1 180 . 36 CYS H H 7.83 0.01 1 181 . 36 CYS HA H 5.01 0.01 1 182 . 36 CYS HB2 H 2.66 0.01 1 183 . 36 CYS HB3 H 2.71 0.01 1 184 . 37 ARG H H 9.28 0.01 1 185 . 37 ARG HA H 4.85 0.01 1 186 . 37 ARG HB2 H 1.89 0.01 2 187 . 37 ARG HB3 H 1.81 0.01 2 188 . 37 ARG HG2 H 1.42 0.01 1 189 . 37 ARG HG3 H 1.42 0.01 1 190 . 37 ARG HD2 H 3.02 0.01 1 191 . 37 ARG HD3 H 3.02 0.01 1 192 . 38 CYS H H 8.29 0.01 1 193 . 38 CYS HA H 5.31 0.01 1 194 . 38 CYS HB2 H 2.57 0.01 1 195 . 38 CYS HB3 H 3.71 0.01 1 196 . 39 TYR H H 8.04 0.01 1 197 . 39 TYR HA H 4.81 0.01 1 198 . 39 TYR HB2 H 3.09 0.01 1 199 . 39 TYR HB3 H 2.50 0.01 1 200 . 39 TYR HD1 H 6.85 0.01 1 201 . 39 TYR HD2 H 6.85 0.01 1 202 . 39 TYR HE1 H 6.60 0.01 1 203 . 39 TYR HE2 H 6.60 0.01 1 204 . 40 THR H H 7.85 0.01 1 205 . 40 THR HA H 4.15 0.01 1 206 . 40 THR HB H 4.36 0.01 1 207 . 40 THR HG2 H 0.99 0.01 1 stop_ save_ save_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY TOCSY COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_3 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name alpha-KTx12.1 _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 TRP HD1 H 7.32 0.01 1 2 . 1 TRP HE1 H 10.15 0.01 1 3 . 1 TRP HE3 H 7.73 0.01 1 4 . 1 TRP HZ2 H 7.55 0.01 1 5 . 1 TRP HZ3 H 7.19 0.01 1 6 . 1 TRP HH2 H 7.28 0.01 1 7 . 4 THR H H 7.41 0.01 1 8 . 4 THR HA H 4.20 0.01 1 9 . 4 THR HB H 3.93 0.01 1 10 . 4 THR HG2 H 0.58 0.01 1 11 . 5 CYS H H 7.48 0.01 1 12 . 5 CYS HA H 5.03 0.01 1 13 . 5 CYS HB2 H 3.31 0.01 2 14 . 5 CYS HB3 H 3.20 0.01 2 15 . 6 LEU H H 8.49 0.01 1 16 . 6 LEU HA H 4.69 0.01 1 17 . 6 LEU HB2 H 1.66 0.01 1 18 . 6 LEU HB3 H 1.52 0.01 1 19 . 6 LEU HG H 1.81 0.01 1 20 . 6 LEU HD1 H 0.78 0.01 1 21 . 6 LEU HD2 H 0.85 0.01 1 22 . 7 ASP H H 8.70 0.01 1 23 . 7 ASP HA H 4.79 0.01 1 24 . 7 ASP HB2 H 2.39 0.01 1 25 . 7 ASP HB3 H 2.83 0.01 1 26 . 8 LEU H H 7.27 0.01 1 27 . 8 LEU HA H 4.38 0.01 1 28 . 8 LEU HB2 H 1.58 0.01 1 29 . 8 LEU HB3 H 1.39 0.01 1 30 . 8 LEU HG H 1.34 0.01 1 31 . 8 LEU HD1 H 0.91 0.01 1 32 . 8 LEU HD2 H 0.96 0.01 1 33 . 9 ALA H H 8.29 0.01 1 34 . 9 ALA HA H 4.92 0.01 1 35 . 9 ALA HB H 1.40 0.01 1 36 . 10 CYS H H 7.87 0.01 1 37 . 10 CYS HA H 4.82 0.01 1 38 . 10 CYS HB2 H 2.83 0.01 1 39 . 10 CYS HB3 H 3.01 0.01 1 40 . 11 GLY H H 9.54 0.01 1 41 . 11 GLY HA2 H 4.30 0.01 2 42 . 11 GLY HA3 H 3.71 0.01 2 43 . 12 ALA H H 7.83 0.01 1 44 . 12 ALA HA H 4.87 0.01 1 45 . 12 ALA HB H 1.48 0.01 1 46 . 14 ARG HB2 H 1.62 0.01 9 47 . 14 ARG HB3 H 1.62 0.01 9 48 . 14 ARG HG2 H 1.48 0.01 9 49 . 14 ARG HG3 H 1.48 0.01 9 50 . 15 GLU H H 7.37 0.01 1 51 . 15 GLU HA H 4.07 0.01 1 52 . 15 GLU HB2 H 2.20 0.01 1 53 . 15 GLU HB3 H 2.25 0.01 1 54 . 15 GLU HG2 H 2.43 0.01 1 55 . 15 GLU HG3 H 2.43 0.01 1 56 . 16 CYS H H 8.05 0.01 1 57 . 16 CYS HA H 4.75 0.01 1 58 . 16 CYS HB2 H 3.19 0.01 2 59 . 16 CYS HB3 H 2.73 0.01 2 60 . 17 TYR H H 7.28 0.01 1 61 . 17 TYR HA H 4.14 0.01 1 62 . 17 TYR HB2 H 3.20 0.01 2 63 . 17 TYR HB3 H 3.09 0.01 2 64 . 17 TYR HD1 H 6.98 0.01 1 65 . 17 TYR HD2 H 6.98 0.01 1 66 . 17 TYR HE1 H 6.95 0.01 1 67 . 17 TYR HE2 H 6.95 0.01 1 68 . 18 ASP H H 9.13 0.01 1 69 . 18 ASP HA H 4.86 0.01 1 70 . 18 ASP HB2 H 2.75 0.01 2 71 . 18 ASP HB3 H 2.72 0.01 2 72 . 19 PRO HA H 4.25 0.01 1 73 . 19 PRO HB2 H 2.28 0.01 1 74 . 19 PRO HB3 H 1.65 0.01 1 75 . 19 PRO HG2 H 2.08 0.01 1 76 . 19 PRO HG3 H 2.08 0.01 1 77 . 19 PRO HD2 H 3.62 0.01 1 78 . 19 PRO HD3 H 3.68 0.01 1 79 . 20 CYS H H 8.03 0.01 1 80 . 20 CYS HA H 4.26 0.01 1 81 . 20 CYS HB2 H 3.53 0.01 2 82 . 20 CYS HB3 H 3.25 0.01 2 83 . 21 PHE H H 8.63 0.01 1 84 . 21 PHE HA H 3.95 0.01 1 85 . 21 PHE HB2 H 3.04 0.01 1 86 . 21 PHE HB3 H 3.46 0.01 1 87 . 21 PHE HD1 H 7.03 0.01 1 88 . 21 PHE HD2 H 7.03 0.01 1 89 . 21 PHE HE1 H 7.32 0.01 1 90 . 21 PHE HE2 H 7.32 0.01 1 91 . 22 LYS H H 8.37 0.01 1 92 . 22 LYS HA H 3.71 0.01 1 93 . 22 LYS HB2 H 1.82 0.01 1 94 . 22 LYS HB3 H 1.63 0.01 1 95 . 22 LYS HG2 H 1.48 0.01 1 96 . 22 LYS HG3 H 1.48 0.01 1 97 . 22 LYS HD2 H 1.48 0.01 1 98 . 22 LYS HD3 H 1.48 0.01 1 99 . 22 LYS HE2 H 3.09 0.01 1 100 . 22 LYS HE3 H 3.09 0.01 1 101 . 23 ALA H H 7.68 0.01 1 102 . 23 ALA HA H 3.99 0.01 1 103 . 23 ALA HB H 0.91 0.01 1 104 . 24 PHE H H 8.29 0.01 1 105 . 24 PHE HA H 4.90 0.01 1 106 . 24 PHE HB2 H 3.13 0.01 1 107 . 24 PHE HB3 H 3.42 0.01 1 108 . 24 PHE HD1 H 7.41 0.01 1 109 . 24 PHE HD2 H 7.41 0.01 1 110 . 24 PHE HE1 H 7.20 0.01 1 111 . 24 PHE HE2 H 7.20 0.01 1 112 . 24 PHE HZ H 7.28 0.01 1 113 . 25 GLY H H 7.96 0.01 1 114 . 25 GLY HA2 H 3.32 0.01 1 115 . 25 GLY HA3 H 4.12 0.01 1 116 . 26 ARG H H 7.09 0.01 1 117 . 26 ARG HA H 4.66 0.01 9 118 . 26 ARG HB2 H 1.93 0.01 2 119 . 26 ARG HB3 H 1.82 0.01 2 120 . 26 ARG HG2 H 1.66 0.01 2 121 . 26 ARG HG3 H 1.56 0.01 2 122 . 26 ARG HD2 H 3.13 0.01 1 123 . 26 ARG HD3 H 3.13 0.01 1 124 . 27 ALA H H 9.09 0.01 1 125 . 27 ALA HA H 4.63 0.01 9 126 . 27 ALA HB H 1.17 0.01 1 127 . 28 HIS H H 7.82 0.01 1 128 . 28 HIS HA H 4.38 0.01 1 129 . 28 HIS HB2 H 2.91 0.01 2 130 . 28 HIS HB3 H 2.82 0.01 2 131 . 28 HIS HD2 H 7.32 0.01 1 132 . 28 HIS HE1 H 6.69 0.01 1 133 . 29 GLY H H 7.18 0.01 1 134 . 29 GLY HA2 H 4.48 0.01 1 135 . 29 GLY HA3 H 3.96 0.01 1 136 . 30 LYS H H 9.16 0.01 1 137 . 30 LYS HA H 4.85 0.01 1 138 . 30 LYS HB2 H 1.74 0.01 1 139 . 30 LYS HB3 H 1.74 0.01 1 140 . 30 LYS HG2 H 1.34 0.01 1 141 . 30 LYS HG3 H 1.34 0.01 1 142 . 30 LYS HD2 H 1.34 0.01 1 143 . 30 LYS HD3 H 1.34 0.01 1 144 . 30 LYS HE2 H 2.91 0.01 1 145 . 30 LYS HE3 H 2.91 0.01 1 146 . 31 CYS H H 8.70 0.01 1 147 . 31 CYS HA H 4.90 0.01 1 148 . 31 CYS HB2 H 2.49 0.01 1 149 . 31 CYS HB3 H 2.79 0.01 1 150 . 32 MET H H 8.93 0.01 1 151 . 32 MET HA H 4.77 0.01 9 152 . 32 MET HB2 H 2.07 0.01 2 153 . 32 MET HB3 H 1.76 0.01 2 154 . 32 MET HG2 H 2.42 0.01 1 155 . 32 MET HG3 H 2.42 0.01 1 156 . 33 ASN H H 9.54 0.01 9 157 . 33 ASN HA H 4.29 0.01 1 158 . 33 ASN HB2 H 3.01 0.01 2 159 . 33 ASN HB3 H 2.83 0.01 2 160 . 34 ASN H H 8.70 0.01 1 161 . 34 ASN HA H 4.39 0.01 1 162 . 34 ASN HB2 H 2.99 0.01 1 163 . 34 ASN HB3 H 3.32 0.01 1 164 . 34 ASN HD21 H 7.62 0.01 2 165 . 34 ASN HD22 H 6.90 0.01 2 166 . 35 LYS H H 7.70 0.01 1 167 . 35 LYS HA H 5.40 0.01 1 168 . 35 LYS HB2 H 1.75 0.01 1 169 . 35 LYS HB3 H 1.97 0.01 1 170 . 35 LYS HG2 H 1.55 0.01 2 171 . 35 LYS HG3 H 1.42 0.01 2 172 . 35 LYS HD2 H 1.67 0.01 1 173 . 35 LYS HD3 H 1.67 0.01 1 174 . 35 LYS HE2 H 3.03 0.01 1 175 . 35 LYS HE3 H 3.03 0.01 1 176 . 36 CYS H H 7.91 0.01 1 177 . 36 CYS HA H 4.98 0.01 1 178 . 36 CYS HB2 H 2.64 0.01 1 179 . 36 CYS HB3 H 2.71 0.01 1 180 . 37 ARG H H 9.25 0.01 1 181 . 37 ARG HA H 4.89 0.01 1 182 . 37 ARG HB2 H 1.87 0.01 2 183 . 37 ARG HB3 H 1.80 0.01 2 184 . 37 ARG HG2 H 1.49 0.01 2 185 . 37 ARG HG3 H 1.45 0.01 2 186 . 37 ARG HD2 H 3.07 0.01 1 187 . 37 ARG HD3 H 3.07 0.01 1 188 . 38 CYS H H 8.33 0.01 1 189 . 38 CYS HA H 5.31 0.01 1 190 . 38 CYS HB2 H 2.54 0.01 1 191 . 38 CYS HB3 H 3.70 0.01 1 192 . 39 TYR H H 8.04 0.01 1 193 . 39 TYR HA H 4.88 0.01 1 194 . 39 TYR HB2 H 3.07 0.01 1 195 . 39 TYR HB3 H 2.49 0.01 1 196 . 39 TYR HD1 H 6.85 0.01 1 197 . 39 TYR HD2 H 6.85 0.01 1 198 . 39 TYR HE1 H 6.59 0.01 1 199 . 39 TYR HE2 H 6.59 0.01 1 200 . 40 THR H H 7.83 0.01 1 201 . 40 THR HA H 4.13 0.01 1 202 . 40 THR HB H 4.33 0.01 1 203 . 40 THR HG2 H 0.97 0.01 1 stop_ save_