data_15309 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Cardiotoxin A5 from Naja Atra at Neutral pH and temperature of 318K ; _BMRB_accession_number 15309 _BMRB_flat_file_name bmr15309.str _Entry_type new _Submission_date 2007-06-17 _Accession_date 2007-06-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tjong Siu-Cin . . 2 Wu Po-Long . . 3 Wang Chang-Mao . . 4 Huang Wei-Ning . . 5 Ho Nan-Lu . . 6 Wu Wen-Guey . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 941 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-28 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'Role of glycosphingolipid conformational change in membrane pore forming activity of cobra cardiotoxin' _Citation_status published _Citation_type journal _PubMed_ID 17918958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tjong Siu-Cin . . 2 Wu Po-Long . . 3 Wang Chang-Mao . . 4 Huang Wei-Ning . . 5 Ho Nan-Lu . . 6 Wu Wen-Guey . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 43 _Page_first 12111 _Page_last 12123 _Year 2007 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cardiotoxin A5' loop_ _Mol_system_component_name _Mol_label 'cardiotoxin A5' $CTX_A5 stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_CTX_A5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CTX_A5 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; LKCHNTQLPFIYKTCPEGKN LCFKATLKKFPLKFPVKRGC ADNCPKNSALLKYVCCSTDK CN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 CYS 4 HIS 5 ASN 6 THR 7 GLN 8 LEU 9 PRO 10 PHE 11 ILE 12 TYR 13 LYS 14 THR 15 CYS 16 PRO 17 GLU 18 GLY 19 LYS 20 ASN 21 LEU 22 CYS 23 PHE 24 LYS 25 ALA 26 THR 27 LEU 28 LYS 29 LYS 30 PHE 31 PRO 32 LEU 33 LYS 34 PHE 35 PRO 36 VAL 37 LYS 38 ARG 39 GLY 40 CYS 41 ALA 42 ASP 43 ASN 44 CYS 45 PRO 46 LYS 47 ASN 48 SER 49 ALA 50 LEU 51 LEU 52 LYS 53 TYR 54 VAL 55 CYS 56 CYS 57 SER 58 THR 59 ASP 60 LYS 61 CYS 62 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1CVO "The Solution Structure Of Cardiotoxin V From Naja Naja Atra" 100.00 62 100.00 100.00 5.89e-35 PDB 1KXI "Structure Of Cytotoxin Homolog Precursor" 100.00 62 100.00 100.00 5.89e-35 EMBL CAA63979 "cardiotoxin V-like protein [Naja naja]" 100.00 83 98.39 100.00 3.39e-35 EMBL CAA90964 "cardiotoxin V [Naja naja]" 100.00 83 100.00 100.00 1.39e-35 EMBL CAB50697 "snake venom [Naja atra]" 100.00 83 98.39 100.00 2.42e-35 GB AAB01540 "cardiotoxin VII [Naja atra]" 100.00 83 100.00 100.00 1.52e-35 GB AAB03219 "cardiotoxin 7'' [Naja atra]" 100.00 83 100.00 100.00 1.52e-35 GB AAB03220 "cardiotoxin 7a [Naja atra]" 100.00 83 98.39 100.00 5.71e-35 GB AAB18387 "cardiotoxin 7' [Naja atra]" 100.00 83 100.00 100.00 1.52e-35 GB AAB36928 "cardiotoxin 7'' [Naja atra]" 100.00 83 100.00 100.00 1.52e-35 SP P62375 "RecName: Full=Cytotoxin A5; AltName: Full=CTX A5; Short=CT A5; AltName: Full=Cardiotoxin A5; AltName: Full=Cardiotoxin V; Short" 100.00 83 100.00 100.00 1.39e-35 SP P62377 "RecName: Full=Cytotoxin-like basic protein; Short=CLBP; AltName: Full=Less-cytotoxic basic polypeptide; Short=LCBP" 100.00 62 100.00 100.00 5.89e-35 SP Q91126 "RecName: Full=Cardiotoxin 7a; Flags: Precursor" 100.00 83 98.39 100.00 5.71e-35 SP Q91137 "RecName: Full=Cytotoxin homolog 5; AltName: Full=Cardiotoxin V-like; Flags: Precursor" 100.00 83 98.39 100.00 3.39e-35 SP Q91996 "RecName: Full=Cardiotoxin 7''; AltName: Full=Cardiotoxin 7'; AltName: Full=Cardiotoxin VII; Flags: Precursor" 100.00 83 100.00 100.00 1.52e-35 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 1 disulfide 'cardiotoxin A5' 3 CYS SG 'cardiotoxin A5' 22 CYS SG 1 disulfide 'cardiotoxin A5' 15 CYS SG 'cardiotoxin A5' 40 CYS SG 1 disulfide 'cardiotoxin A5' 44 CYS SG 'cardiotoxin A5' 55 CYS SG 1 disulfide 'cardiotoxin A5' 56 CYS SG 'cardiotoxin A5' 61 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 $CTX_A5 'Chinese cobra' 8656 Eukaryota Metazoa Naja atra 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 $CTX_A5 'purified from the natural source' . . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CTX_A5_sample1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CTX_A5 1 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_CTX_A5_in_DPC_micelle _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CTX_A5 1 mM 'natural abundance' DPC 50 mM [U-2H] 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_CTX_A5_in_10%SGC/DPC_micelle _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CTX_A5 1 mM 'natural abundance' SGC 5 mM 'natural abundance' DPC 45 mM [U-2H] 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CTX_A5_sample1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $CTX_A5_sample1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CTX_A5_in_DPC_micelle save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CTX_A5_in_10%SGC/DPC_micelle save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 318 . K pH 6.0 . pH pressure 1 . atm 'ionic strength' 10 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 ? ? ? 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CTX_A5_sample1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cardiotoxin A5' 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 1 LEU HA H 4.177 0.01 1 2 1 1 LEU HB2 H 1.485 0.01 1 3 1 1 LEU HD2 H 0.738 0.01 2 4 2 2 LYS H H 8.527 0.01 1 5 2 2 LYS HA H 5.298 0.01 1 6 2 2 LYS HB2 H 1.371 0.01 1 7 2 2 LYS HB3 H 1.241 0.01 1 8 2 2 LYS HG2 H 1.208 0.01 1 9 2 2 LYS HG3 H 1.207 0.01 1 10 3 3 CYS H H 8.541 0.01 1 11 3 3 CYS HA H 4.952 0.01 1 12 3 3 CYS HB2 H 2.917 0.01 2 13 3 3 CYS HB3 H 2.364 0.01 2 14 4 4 HIS H H 9.421 0.01 1 15 4 4 HIS HA H 5.035 0.01 1 16 4 4 HIS HB2 H 3.397 0.01 2 17 4 4 HIS HB3 H 2.606 0.01 2 18 4 4 HIS HD1 H 7.977 0.01 4 19 4 4 HIS HD2 H 7.002 0.01 4 20 5 5 ASN H H 8.473 0.01 1 21 5 5 ASN HA H 5.085 0.01 1 22 5 5 ASN HB2 H 3.111 0.01 2 23 5 5 ASN HB3 H 2.189 0.01 2 24 5 5 ASN HD21 H 7.386 0.01 2 25 5 5 ASN HD22 H 6.504 0.01 2 26 6 6 THR H H 8.557 0.01 1 27 6 6 THR HA H 5.018 0.01 1 28 6 6 THR HB H 4.438 0.01 1 29 6 6 THR HG2 H 1.144 0.01 1 30 7 7 GLN HB2 H 2.355 0.01 2 31 7 7 GLN HB3 H 1.716 0.01 2 32 7 7 GLN HE21 H 7.709 0.01 1 33 8 8 LEU H H 8.243 0.01 1 34 8 8 LEU HA H 4.422 0.01 1 35 8 8 LEU HB2 H 1.568 0.01 2 36 8 8 LEU HB3 H 1.45 0.01 2 37 8 8 LEU HD1 H 0.917 0.01 2 38 8 8 LEU HD2 H 0.829 0.01 2 39 9 9 PRO HA H 4.135 0.01 1 40 9 9 PRO HB2 H 1.765 0.01 2 41 10 10 PHE H H 7.712 0.01 1 42 10 10 PHE HA H 4.3 0.01 1 43 10 10 PHE HB2 H 3.358 0.01 1 44 10 10 PHE HB3 H 3.357 0.01 1 45 10 10 PHE HD1 H 7.301 0.01 1 46 10 10 PHE HD2 H 7.301 0.01 1 47 10 10 PHE HE1 H 7.431 0.01 1 48 10 10 PHE HE2 H 7.431 0.01 1 49 11 11 ILE H H 7.276 0.01 1 50 11 11 ILE HA H 4.155 0.01 1 51 11 11 ILE HB H 1.733 0.01 1 52 11 11 ILE HD1 H 0.885 0.01 1 53 11 11 ILE HG12 H 1.202 0.01 1 54 11 11 ILE HG13 H 1.202 0.01 1 55 11 11 ILE HG2 H 0.988 0.01 1 56 12 12 TYR H H 8.156 0.01 1 57 12 12 TYR HA H 5.317 0.01 1 58 12 12 TYR HB2 H 2.53 0.01 1 59 12 12 TYR HB3 H 2.53 0.01 1 60 12 12 TYR HD1 H 6.771 0.01 1 61 12 12 TYR HD2 H 6.771 0.01 1 62 12 12 TYR HE1 H 6.856 0.01 1 63 12 12 TYR HE2 H 6.856 0.01 1 64 13 13 LYS H H 8.632 0.01 1 65 13 13 LYS HA H 4.724 0.01 1 66 13 13 LYS HB2 H 1.67 0.01 1 67 13 13 LYS HB3 H 1.67 0.01 1 68 13 13 LYS HD2 H 1.815 0.01 1 69 13 13 LYS HD3 H 1.815 0.01 1 70 13 13 LYS HG2 H 1.36 0.01 2 71 13 13 LYS HG3 H 1.217 0.01 2 72 14 14 THR H H 8.686 0.01 1 73 14 14 THR HA H 4.612 0.01 1 74 14 14 THR HB H 4.075 0.01 1 75 14 14 THR HG2 H 1.251 0.01 1 76 15 15 CYS H H 9.104 0.01 1 77 15 15 CYS HA H 4.912 0.01 1 78 15 15 CYS HB2 H 3.431 0.01 2 79 15 15 CYS HB3 H 2.854 0.01 2 80 16 16 PRO HB2 H 2.421 0.01 2 81 17 17 GLU H H 8.452 0.01 1 82 17 17 GLU HA H 4.013 0.01 1 83 17 17 GLU HB2 H 2.001 0.01 2 84 17 17 GLU HB3 H 1.957 0.01 2 85 17 17 GLU HG2 H 2.308 0.01 1 86 17 17 GLU HG3 H 2.308 0.01 1 87 18 18 GLY H H 8.745 0.01 1 88 18 18 GLY HA2 H 4.316 0.01 2 89 18 18 GLY HA3 H 3.681 0.01 2 90 19 19 LYS H H 7.68 0.01 1 91 19 19 LYS HA H 4.354 0.01 1 92 19 19 LYS HB2 H 1.397 0.01 1 93 19 19 LYS HB3 H 1.397 0.01 1 94 19 19 LYS HD2 H 1.984 0.01 1 95 19 19 LYS HD3 H 1.984 0.01 1 96 19 19 LYS HE2 H 2.959 0.01 1 97 19 19 LYS HE3 H 2.959 0.01 1 98 19 19 LYS HG2 H 1.145 0.01 1 99 19 19 LYS HG3 H 1.145 0.01 1 100 20 20 ASN H H 7.893 0.01 1 101 20 20 ASN HA H 4.867 0.01 1 102 20 20 ASN HB2 H 2.941 0.01 2 103 20 20 ASN HB3 H 2.701 0.01 2 104 20 20 ASN HD21 H 7.458 0.01 2 105 20 20 ASN HD22 H 6.827 0.01 2 106 21 21 LEU H H 8.245 0.01 1 107 21 21 LEU HA H 4.858 0.01 1 108 21 21 LEU HB3 H 1.56 0.01 2 109 21 21 LEU HD1 H 0.796 0.01 2 110 21 21 LEU HD2 H 0.733 0.01 2 111 21 21 LEU HG H 1.409 0.01 1 112 22 22 CYS H H 9.092 0.01 1 113 22 22 CYS HA H 6.011 0.01 1 114 22 22 CYS HB2 H 3.162 0.01 2 115 22 22 CYS HB3 H 2.979 0.01 2 116 23 23 PHE H H 9.062 0.01 1 117 23 23 PHE HA H 6.223 0.01 1 118 23 23 PHE HB2 H 3.238 0.01 2 119 23 23 PHE HB3 H 2.903 0.01 2 120 23 23 PHE HD1 H 6.89 0.01 1 121 23 23 PHE HD2 H 6.889 0.01 1 122 23 23 PHE HE1 H 7.221 0.01 1 123 23 23 PHE HE2 H 7.222 0.01 1 124 24 24 LYS H H 9.259 0.01 1 125 24 24 LYS HA H 5.02 0.01 1 126 24 24 LYS HB2 H 1.723 0.01 1 127 24 24 LYS HB3 H 1.723 0.01 1 128 24 24 LYS HD2 H 1.956 0.01 1 129 24 24 LYS HD3 H 1.956 0.01 1 130 24 24 LYS HG2 H 1.479 0.01 2 131 24 24 LYS HG3 H 1.405 0.01 2 132 25 25 ALA H H 8.947 0.01 1 133 25 25 ALA HA H 5.383 0.01 1 134 25 25 ALA HB H 0.953 0.01 1 135 26 26 THR H H 8.877 0.01 1 136 26 26 THR HA H 4.697 0.01 1 137 26 26 THR HB H 4.216 0.01 1 138 26 26 THR HG2 H 1.113 0.01 1 139 27 27 LEU H H 8.491 0.01 1 140 27 27 LEU HA H 4.583 0.01 1 141 27 27 LEU HB2 H 1.81 0.01 2 142 27 27 LEU HB3 H 1.693 0.01 2 143 27 27 LEU HD1 H 0.981 0.01 2 144 27 27 LEU HD2 H 0.919 0.01 2 145 28 28 LYS H H 8.306 0.01 1 146 28 28 LYS HA H 3.864 0.01 1 147 28 28 LYS HB2 H 1.558 0.01 1 148 28 28 LYS HB3 H 1.558 0.01 1 149 28 28 LYS HD2 H 1.743 0.01 1 150 28 28 LYS HD3 H 1.743 0.01 1 151 28 28 LYS HG2 H 1.269 0.01 1 152 28 28 LYS HG3 H 1.269 0.01 1 153 29 29 LYS H H 8.409 0.01 1 154 29 29 LYS HA H 3.99 0.01 1 155 29 29 LYS HB2 H 1.556 0.01 1 156 29 29 LYS HB3 H 1.556 0.01 1 157 29 29 LYS HE2 H 2.918 0.01 1 158 29 29 LYS HE3 H 2.918 0.01 1 159 29 29 LYS HG2 H 1.48 0.01 1 160 29 29 LYS HG3 H 1.48 0.01 1 161 30 30 PHE H H 7.024 0.01 1 162 30 30 PHE HA H 5.051 0.01 1 163 30 30 PHE HB2 H 3.112 0.01 2 164 30 30 PHE HB3 H 2.848 0.01 2 165 30 30 PHE HE1 H 7.274 0.01 1 166 30 30 PHE HE2 H 7.274 0.01 1 167 32 32 LEU H H 8.059 0.01 1 168 32 32 LEU HA H 4.465 0.01 1 169 32 32 LEU HB2 H 1.717 0.01 2 170 32 32 LEU HB3 H 1.617 0.01 2 171 32 32 LEU HD1 H 0.942 0.01 2 172 32 32 LEU HD2 H 0.874 0.01 2 173 33 33 LYS H H 7.63 0.01 1 174 33 33 LYS HA H 4.201 0.01 1 175 33 33 LYS HB2 H 1.828 0.01 1 176 33 33 LYS HB3 H 1.828 0.01 1 177 34 34 PHE H H 7.598 0.01 1 178 34 34 PHE HA H 4.743 0.01 1 179 34 34 PHE HB2 H 3.111 0.01 2 180 34 34 PHE HB3 H 2.996 0.01 2 181 34 34 PHE HD1 H 7.227 0.01 1 182 34 34 PHE HD2 H 7.227 0.01 1 183 34 34 PHE HE1 H 7.311 0.01 1 184 34 34 PHE HE2 H 7.311 0.01 1 185 36 36 VAL H H 8.156 0.01 1 186 36 36 VAL HA H 4.128 0.01 1 187 36 36 VAL HB H 2.051 0.01 1 188 36 36 VAL HG1 H 0.973 0.01 2 189 36 36 VAL HG2 H 0.849 0.01 2 190 37 37 LYS H H 7.343 0.01 1 191 37 37 LYS HA H 4.543 0.01 1 192 37 37 LYS HB3 H 1.562 0.01 2 193 37 37 LYS HD2 H 1.928 0.01 1 194 37 37 LYS HD3 H 1.928 0.01 1 195 37 37 LYS HE2 H 3.07 0.01 1 196 37 37 LYS HG2 H 1.835 0.01 1 197 37 37 LYS HG3 H 1.835 0.01 1 198 38 38 ARG H H 8.623 0.01 1 199 38 38 ARG HA H 4.301 0.01 1 200 38 38 ARG HB2 H 1.707 0.01 2 201 38 38 ARG HB3 H 1.616 0.01 2 202 38 38 ARG HD2 H 3.117 0.01 2 203 38 38 ARG HD3 H 2.922 0.01 2 204 38 38 ARG HE H 7.138 0.01 1 205 38 38 ARG HG2 H 1.43 0.01 1 206 38 38 ARG HG3 H 1.43 0.01 1 207 39 39 GLY H H 6.299 0.01 1 208 39 39 GLY HA2 H 4.074 0.01 2 209 39 39 GLY HA3 H 3.797 0.01 2 210 40 40 CYS H H 8.863 0.01 1 211 40 40 CYS HA H 5.811 0.01 1 212 40 40 CYS HB2 H 3.43 0.01 2 213 40 40 CYS HB3 H 2.882 0.01 2 214 41 41 ALA H H 9.713 0.01 1 215 41 41 ALA HA H 4.798 0.01 1 216 41 41 ALA HB H 1.418 0.01 1 217 42 42 ASP H H 8.484 0.01 1 218 42 42 ASP HA H 4.96 0.01 1 219 42 42 ASP HB2 H 2.883 0.01 2 220 42 42 ASP HB3 H 2.755 0.01 2 221 43 43 ASN H H 8.107 0.01 1 222 43 43 ASN HA H 4.649 0.01 1 223 43 43 ASN HB2 H 2.54 0.01 2 224 43 43 ASN HB3 H 2.471 0.01 2 225 43 43 ASN HD21 H 7.362 0.01 2 226 43 43 ASN HD22 H 6.732 0.01 2 227 44 44 CYS H H 9.103 0.01 1 228 44 44 CYS HA H 4.589 0.01 1 229 45 45 PRO HA H 3.86 0.01 1 230 45 45 PRO HB2 H 1.442 0.01 2 231 45 45 PRO HG3 H 0.543 0.01 2 232 46 46 LYS H H 7.611 0.01 1 233 46 46 LYS HA H 4.125 0.01 1 234 46 46 LYS HB2 H 1.656 0.01 1 235 46 46 LYS HB3 H 1.656 0.01 1 236 46 46 LYS HD2 H 1.774 0.01 1 237 46 46 LYS HD3 H 1.774 0.01 1 238 46 46 LYS HE2 H 3.015 0.01 1 239 46 46 LYS HE3 H 3.015 0.01 1 240 46 46 LYS HG2 H 1.502 0.01 1 241 46 46 LYS HG3 H 1.502 0.01 1 242 47 47 ASN H H 8.265 0.01 1 243 47 47 ASN HA H 4.89 0.01 1 244 47 47 ASN HB2 H 3.064 0.01 2 245 47 47 ASN HB3 H 2.904 0.01 2 246 48 48 SER H H 8.989 0.01 1 247 48 48 SER HA H 5.028 0.01 1 248 48 48 SER HB2 H 4.579 0.01 2 249 48 48 SER HB3 H 4.067 0.01 2 250 49 49 ALA H H 8.948 0.01 1 251 49 49 ALA HA H 4.573 0.01 1 252 50 50 LEU H H 7.823 0.01 1 253 50 50 LEU HA H 4.582 0.01 1 254 50 50 LEU HB2 H 1.648 0.01 1 255 50 50 LEU HB3 H 1.648 0.01 1 256 50 50 LEU HD1 H 0.946 0.01 2 257 50 50 LEU HD2 H 0.884 0.01 2 258 50 50 LEU HG H 1.569 0.01 1 259 51 51 LEU H H 7.613 0.01 1 260 51 51 LEU HA H 5.075 0.01 1 261 51 51 LEU HB2 H 1.703 0.01 1 262 51 51 LEU HB3 H 1.703 0.01 1 263 51 51 LEU HD1 H 0.773 0.01 2 264 51 51 LEU HD2 H 0.608 0.01 2 265 51 51 LEU HG H 1.402 0.01 1 266 52 52 LYS H H 8.793 0.01 1 267 52 52 LYS HA H 4.604 0.01 1 268 52 52 LYS HB2 H 1.466 0.01 2 269 52 52 LYS HB3 H 1.401 0.01 2 270 52 52 LYS HD2 H 1.699 0.01 1 271 52 52 LYS HD3 H 1.699 0.01 1 272 52 52 LYS HE2 H 2.924 0.01 1 273 52 52 LYS HE3 H 2.924 0.01 1 274 52 52 LYS HG2 H 1.18 0.01 1 275 52 52 LYS HG3 H 1.18 0.01 1 276 53 53 TYR H H 8.904 0.01 1 277 53 53 TYR HA H 5.376 0.01 1 278 53 53 TYR HB2 H 2.974 0.01 2 279 53 53 TYR HB3 H 2.6 0.01 2 280 53 53 TYR HD1 H 6.813 0.01 1 281 53 53 TYR HD2 H 6.813 0.01 1 282 53 53 TYR HE1 H 6.456 0.01 1 283 53 53 TYR HE2 H 6.456 0.01 1 284 54 54 VAL H H 8.733 0.01 1 285 54 54 VAL HA H 4.575 0.01 1 286 54 54 VAL HB H 1.982 0.01 1 287 54 54 VAL HG2 H 1.015 0.01 2 288 55 55 CYS H H 9.204 0.01 1 289 55 55 CYS HA H 5.924 0.01 1 290 55 55 CYS HB2 H 3.733 0.01 2 291 55 55 CYS HB3 H 3.078 0.01 2 292 56 56 CYS H H 9.082 0.01 1 293 56 56 CYS HA H 5.122 0.01 1 294 56 56 CYS HB2 H 3.592 0.01 2 295 56 56 CYS HB3 H 3.455 0.01 2 296 57 57 SER H H 8.959 0.01 1 297 57 57 SER HA H 4.96 0.01 1 298 57 57 SER HB2 H 4.257 0.01 2 299 57 57 SER HB3 H 3.85 0.01 2 300 58 58 THR H H 7.494 0.01 1 301 58 58 THR HA H 4.692 0.01 1 302 58 58 THR HB H 4.262 0.01 1 303 58 58 THR HG2 H 1.192 0.01 1 304 59 59 ASP H H 8.181 0.01 1 305 59 59 ASP HA H 4.656 0.01 1 306 59 59 ASP HB2 H 2.503 0.01 2 307 59 59 ASP HB3 H 2.164 0.01 2 308 60 60 LYS H H 9.398 0.01 1 309 60 60 LYS HA H 2.922 0.01 1 310 60 60 LYS HB2 H 1.258 0.01 1 311 60 60 LYS HB3 H 1.258 0.01 1 312 60 60 LYS HD2 H 1.758 0.01 2 313 60 60 LYS HD3 H 1.726 0.01 2 314 60 60 LYS HG2 H 0.648 0.01 2 315 60 60 LYS HG3 H 0.269 0.01 2 316 61 61 CYS H H 7.524 0.01 1 317 61 61 CYS HA H 4.507 0.01 1 318 61 61 CYS HB2 H 3.636 0.01 2 319 61 61 CYS HB3 H 3.395 0.01 2 320 62 62 ASN H H 8.535 0.01 1 321 62 62 ASN HA H 4.401 0.01 1 322 62 62 ASN HB2 H 2.901 0.01 2 323 62 62 ASN HB3 H 2.358 0.01 2 324 62 62 ASN HD21 H 8.098 0.01 2 325 62 62 ASN HD22 H 7.706 0.01 2 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CTX_A5_in_DPC_micelle stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cardiotoxin A5' 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 1 LEU HA H 4.167 0.01 1 2 1 1 LEU HB2 H 1.47 0.01 1 3 1 1 LEU HD2 H 0.718 0.01 2 4 2 2 LYS H H 8.533 0.01 1 5 2 2 LYS HA H 5.316 0.01 1 6 2 2 LYS HB2 H 1.391 0.01 1 7 2 2 LYS HB3 H 1.238 0.01 1 8 2 2 LYS HG2 H 1.199 0.01 1 9 2 2 LYS HG3 H 1.199 0.01 1 10 3 3 CYS H H 8.505 0.01 1 11 3 3 CYS HA H 4.923 0.01 1 12 3 3 CYS HB2 H 2.882 0.01 1 13 3 3 CYS HB3 H 2.333 0.01 1 14 4 4 HIS H H 9.357 0.01 1 15 4 4 HIS HA H 5.134 0.01 1 16 4 4 HIS HB2 H 3.415 0.01 2 17 4 4 HIS HB3 H 2.585 0.01 2 18 4 4 HIS HD1 H 7.909 0.01 1 19 5 5 ASN H H 8.637 0.01 1 20 5 5 ASN HA H 5.111 0.01 1 21 5 5 ASN HB2 H 3.109 0.01 2 22 5 5 ASN HB3 H 2.132 0.01 2 23 5 5 ASN HD21 H 7.347 0.01 2 24 5 5 ASN HD22 H 6.452 0.01 2 25 6 6 THR H H 8.545 0.01 1 26 6 6 THR HA H 5.097 0.01 1 27 6 6 THR HB H 4.457 0.01 1 28 6 6 THR HG2 H 1.129 0.01 1 29 7 7 GLN H H 8.591 0.01 1 30 7 7 GLN HA H 4.231 0.01 1 31 7 7 GLN HB2 H 2.216 0.01 2 32 7 7 GLN HB3 H 1.985 0.01 2 33 7 7 GLN HE21 H 7.696 0.01 2 34 7 7 GLN HE22 H 6.851 0.01 2 35 7 7 GLN HG2 H 2.354 0.01 1 36 7 7 GLN HG3 H 2.354 0.01 1 37 8 8 LEU H H 8.138 0.01 1 38 8 8 LEU HA H 4.412 0.01 1 39 8 8 LEU HB3 H 1.424 0.01 2 40 8 8 LEU HD1 H 0.947 0.01 2 41 8 8 LEU HD2 H 0.88 0.01 2 42 9 9 PRO HA H 4.187 0.01 1 43 9 9 PRO HB2 H 1.776 0.01 2 44 9 9 PRO HB3 H 1.712 0.01 2 45 10 10 PHE H H 7.977 0.01 1 46 10 10 PHE HA H 4.368 0.01 1 47 10 10 PHE HB2 H 3.539 0.01 2 48 10 10 PHE HB3 H 3.3 0.01 2 49 10 10 PHE HD1 H 7.292 0.01 1 50 10 10 PHE HD2 H 7.292 0.01 1 51 10 10 PHE HE1 H 7.349 0.01 1 52 10 10 PHE HE2 H 7.349 0.01 1 53 11 11 ILE H H 7.292 0.01 1 54 11 11 ILE HA H 3.987 0.01 1 55 11 11 ILE HG2 H 1.078 0.01 1 56 12 12 TYR H H 7.941 0.01 1 57 12 12 TYR HA H 5.383 0.01 1 58 12 12 TYR HB2 H 2.507 0.01 1 59 12 12 TYR HB3 H 2.507 0.01 1 60 12 12 TYR HD1 H 6.776 0.01 1 61 12 12 TYR HD2 H 6.776 0.01 1 62 12 12 TYR HE1 H 6.94 0.01 1 63 12 12 TYR HE2 H 6.94 0.01 1 64 13 13 LYS H H 8.506 0.01 1 65 13 13 LYS HA H 4.717 0.01 1 66 13 13 LYS HB2 H 1.622 0.01 1 67 13 13 LYS HB3 H 1.622 0.01 1 68 13 13 LYS HD2 H 1.856 0.01 1 69 13 13 LYS HD3 H 1.856 0.01 1 70 13 13 LYS HG2 H 1.331 0.01 2 71 13 13 LYS HG3 H 1.197 0.01 2 72 14 14 THR H H 8.69 0.01 1 73 14 14 THR HA H 4.606 0.01 1 74 14 14 THR HB H 4.043 0.01 1 75 14 14 THR HG2 H 1.244 0.01 1 76 15 15 CYS H H 9.146 0.01 1 77 15 15 CYS HA H 4.904 0.01 1 78 15 15 CYS HB2 H 3.402 0.01 2 79 15 15 CYS HB3 H 2.841 0.01 2 80 16 16 PRO HB2 H 2.413 0.01 2 81 16 16 PRO HD2 H 3.94 0.01 2 82 17 17 GLU H H 8.443 0.01 1 83 17 17 GLU HA H 3.998 0.01 1 84 17 17 GLU HB2 H 1.994 0.01 2 85 17 17 GLU HB3 H 1.945 0.01 2 86 17 17 GLU HG2 H 2.296 0.01 1 87 17 17 GLU HG3 H 2.296 0.01 1 88 18 18 GLY H H 8.734 0.01 1 89 18 18 GLY HA2 H 4.3 0.01 2 90 18 18 GLY HA3 H 3.672 0.01 2 91 19 19 LYS H H 7.622 0.01 1 92 19 19 LYS HA H 4.327 0.01 1 93 19 19 LYS HB2 H 1.382 0.01 1 94 19 19 LYS HB3 H 1.382 0.01 1 95 19 19 LYS HD2 H 1.96 0.01 1 96 19 19 LYS HD3 H 1.96 0.01 1 97 19 19 LYS HG2 H 1.138 0.01 1 98 19 19 LYS HG3 H 1.138 0.01 1 99 20 20 ASN H H 7.842 0.01 1 100 20 20 ASN HA H 4.848 0.01 1 101 20 20 ASN HB2 H 2.921 0.01 2 102 20 20 ASN HB3 H 2.696 0.01 2 103 20 20 ASN HD21 H 7.37 0.01 2 104 20 20 ASN HD22 H 6.844 0.01 2 105 21 21 LEU H H 8.247 0.01 1 106 21 21 LEU HA H 4.831 0.01 1 107 21 21 LEU HB3 H 1.553 0.01 2 108 21 21 LEU HD1 H 0.784 0.01 2 109 21 21 LEU HD2 H 0.727 0.01 2 110 21 21 LEU HG H 1.417 0.01 1 111 22 22 CYS H H 9.079 0.01 1 112 22 22 CYS HA H 5.958 0.01 1 113 22 22 CYS HB2 H 3.163 0.01 2 114 22 22 CYS HB3 H 2.944 0.01 2 115 23 23 PHE H H 8.988 0.01 1 116 23 23 PHE HA H 6.201 0.01 1 117 23 23 PHE HB2 H 3.211 0.01 2 118 23 23 PHE HB3 H 2.883 0.01 2 119 23 23 PHE HD1 H 6.889 0.01 1 120 23 23 PHE HD2 H 6.889 0.01 1 121 23 23 PHE HE1 H 7.184 0.01 1 122 23 23 PHE HE2 H 7.184 0.01 1 123 24 24 LYS H H 9.276 0.01 1 124 24 24 LYS HA H 4.982 0.01 1 125 24 24 LYS HB2 H 1.71 0.01 1 126 24 24 LYS HB3 H 1.71 0.01 1 127 24 24 LYS HD2 H 1.936 0.01 1 128 24 24 LYS HD3 H 1.936 0.01 1 129 24 24 LYS HG2 H 1.396 0.01 1 130 24 24 LYS HG3 H 1.396 0.01 1 131 25 25 ALA H H 8.932 0.01 1 132 25 25 ALA HA H 5.494 0.01 1 133 25 25 ALA HB H 0.853 0.01 1 134 26 26 THR H H 8.785 0.01 1 135 26 26 THR HA H 4.657 0.01 1 136 26 26 THR HB H 4.265 0.01 1 137 26 26 THR HG2 H 1.009 0.01 1 138 27 27 LEU H H 8.898 0.01 1 139 27 27 LEU HA H 4.591 0.01 1 140 27 27 LEU HB2 H 1.851 0.01 2 141 27 27 LEU HB3 H 1.682 0.01 2 142 27 27 LEU HD1 H 0.832 0.01 2 143 27 27 LEU HD2 H 0.788 0.01 2 144 27 27 LEU HG H 1.607 0.01 1 145 28 28 LYS H H 8.37 0.01 1 146 28 28 LYS HA H 3.96 0.01 1 147 28 28 LYS HB2 H 1.571 0.01 1 148 28 28 LYS HB3 H 1.571 0.01 1 149 28 28 LYS HD2 H 1.774 0.01 1 150 28 28 LYS HD3 H 1.774 0.01 1 151 28 28 LYS HG2 H 1.293 0.01 1 152 28 28 LYS HG3 H 1.293 0.01 1 153 29 29 LYS H H 8.475 0.01 1 154 29 29 LYS HA H 4.087 0.01 1 155 29 29 LYS HD2 H 1.609 0.01 1 156 29 29 LYS HD3 H 1.609 0.01 1 157 29 29 LYS HG2 H 1.437 0.01 1 158 29 29 LYS HG3 H 1.437 0.01 1 159 30 30 PHE H H 7.411 0.01 1 160 30 30 PHE HA H 4.932 0.01 1 161 30 30 PHE HB2 H 3.022 0.01 2 162 30 30 PHE HB3 H 2.695 0.01 2 163 30 30 PHE HD1 H 7.529 0.01 1 164 30 30 PHE HD2 H 7.529 0.01 1 165 30 30 PHE HE1 H 7.321 0.01 1 166 30 30 PHE HE2 H 7.321 0.01 1 167 32 32 LEU H H 8.34 0.01 1 168 32 32 LEU HA H 4.53 0.01 1 169 32 32 LEU HB2 H 1.823 0.01 2 170 32 32 LEU HB3 H 1.68 0.01 2 171 32 32 LEU HD1 H 1.01 0.01 2 172 32 32 LEU HD2 H 0.922 0.01 2 173 33 33 LYS H H 7.617 0.01 1 174 33 33 LYS HA H 4.188 0.01 1 175 34 34 PHE H H 8.054 0.01 1 176 34 34 PHE HA H 4.78 0.01 1 177 34 34 PHE HB3 H 2.999 0.01 2 178 34 34 PHE HD1 H 7.031 0.01 1 179 34 34 PHE HD2 H 7.031 0.01 1 180 34 34 PHE HE1 H 7.102 0.01 1 181 34 34 PHE HE2 H 7.102 0.01 1 182 36 36 VAL H H 8.34 0.01 1 183 36 36 VAL HA H 3.969 0.01 1 184 36 36 VAL HG1 H 0.927 0.01 2 185 36 36 VAL HG2 H 0.83 0.01 2 186 37 37 LYS H H 7.185 0.01 1 187 37 37 LYS HA H 4.446 0.01 1 188 37 37 LYS HB3 H 1.557 0.01 2 189 37 37 LYS HD2 H 1.942 0.01 1 190 37 37 LYS HD3 H 1.942 0.01 1 191 37 37 LYS HG2 H 1.798 0.01 1 192 37 37 LYS HG3 H 1.798 0.01 1 193 38 38 ARG H H 8.78 0.01 1 194 38 38 ARG HA H 4.263 0.01 1 195 38 38 ARG HB3 H 1.564 0.01 2 196 38 38 ARG HD2 H 3.115 0.01 2 197 38 38 ARG HD3 H 2.946 0.01 2 198 38 38 ARG HE H 7.272 0.01 1 199 38 38 ARG HG2 H 1.44 0.01 1 200 38 38 ARG HG3 H 1.44 0.01 1 201 39 39 GLY H H 6.09 0.01 1 202 39 39 GLY HA2 H 4.024 0.01 2 203 39 39 GLY HA3 H 3.71 0.01 2 204 40 40 CYS H H 8.768 0.01 1 205 40 40 CYS HA H 5.777 0.01 1 206 40 40 CYS HB2 H 3.404 0.01 2 207 40 40 CYS HB3 H 2.873 0.01 2 208 41 41 ALA H H 9.701 0.01 1 209 41 41 ALA HA H 4.793 0.01 1 210 41 41 ALA HB H 1.439 0.01 1 211 42 42 ASP H H 8.488 0.01 1 212 42 42 ASP HA H 4.954 0.01 1 213 42 42 ASP HB2 H 2.887 0.01 2 214 42 42 ASP HB3 H 2.762 0.01 2 215 43 43 ASN H H 8.053 0.01 1 216 43 43 ASN HA H 4.654 0.01 1 217 43 43 ASN HB2 H 2.53 0.01 2 218 43 43 ASN HB3 H 2.452 0.01 2 219 43 43 ASN HD21 H 7.352 0.01 2 220 43 43 ASN HD22 H 6.727 0.01 2 221 44 44 CYS H H 9.067 0.01 1 222 44 44 CYS HA H 4.578 0.01 1 223 45 45 PRO HA H 3.829 0.01 1 224 45 45 PRO HB2 H 1.37 0.01 2 225 45 45 PRO HD2 H 3.601 0.01 2 226 45 45 PRO HD3 H 2.75 0.01 2 227 45 45 PRO HG2 H 1.19 0.01 2 228 45 45 PRO HG3 H 0.477 0.01 2 229 46 46 LYS H H 7.555 0.01 1 230 46 46 LYS HA H 4.102 0.01 1 231 46 46 LYS HB2 H 1.621 0.01 1 232 46 46 LYS HB3 H 1.621 0.01 1 233 46 46 LYS HD2 H 1.76 0.01 1 234 46 46 LYS HD3 H 1.76 0.01 1 235 46 46 LYS HG2 H 1.477 0.01 1 236 46 46 LYS HG3 H 1.477 0.01 1 237 47 47 ASN H H 8.205 0.01 1 238 47 47 ASN HA H 4.867 0.01 1 239 47 47 ASN HB2 H 3.071 0.01 2 240 47 47 ASN HB3 H 2.904 0.01 2 241 48 48 SER H H 9.018 0.01 1 242 48 48 SER HA H 4.992 0.01 1 243 49 49 ALA H H 8.945 0.01 1 244 49 49 ALA HA H 4.57 0.01 1 245 50 50 LEU H H 8.089 0.01 1 246 50 50 LEU HA H 4.582 0.01 1 247 50 50 LEU HB2 H 1.755 0.01 1 248 50 50 LEU HB3 H 1.755 0.01 1 249 50 50 LEU HG H 1.481 0.01 1 250 51 51 LEU H H 7.618 0.01 1 251 51 51 LEU HA H 5.098 0.01 1 252 51 51 LEU HB2 H 1.835 0.01 1 253 51 51 LEU HB3 H 1.835 0.01 1 254 51 51 LEU HD1 H 0.76 0.01 2 255 51 51 LEU HD2 H 0.578 0.01 2 256 51 51 LEU HG H 1.384 0.01 1 257 52 52 LYS H H 8.763 0.01 1 258 52 52 LYS HA H 4.582 0.01 1 259 52 52 LYS HB2 H 1.493 0.01 1 260 52 52 LYS HD2 H 1.68 0.01 1 261 52 52 LYS HD3 H 1.68 0.01 1 262 52 52 LYS HG2 H 1.171 0.01 1 263 52 52 LYS HG3 H 1.171 0.01 1 264 53 53 TYR H H 8.778 0.01 1 265 53 53 TYR HA H 5.371 0.01 1 266 53 53 TYR HB2 H 2.934 0.01 2 267 53 53 TYR HB3 H 2.538 0.01 2 268 53 53 TYR HD1 H 6.785 0.01 1 269 53 53 TYR HD2 H 6.785 0.01 1 270 53 53 TYR HE1 H 6.443 0.01 1 271 53 53 TYR HE2 H 6.443 0.01 1 272 54 54 VAL H H 8.77 0.01 1 273 54 54 VAL HA H 4.576 0.01 1 274 54 54 VAL HB H 2.025 0.01 1 275 54 54 VAL HG2 H 1.005 0.01 2 276 55 55 CYS H H 9.152 0.01 1 277 55 55 CYS HA H 5.933 0.01 1 278 55 55 CYS HB2 H 3.696 0.01 2 279 55 55 CYS HB3 H 3.064 0.01 2 280 56 56 CYS H H 9.021 0.01 1 281 56 56 CYS HA H 5.096 0.01 1 282 56 56 CYS HB2 H 3.584 0.01 2 283 56 56 CYS HB3 H 3.447 0.01 2 284 57 57 SER H H 8.968 0.01 1 285 57 57 SER HA H 4.953 0.01 1 286 57 57 SER HB2 H 4.25 0.01 2 287 58 58 THR H H 7.496 0.01 1 288 58 58 THR HA H 4.682 0.01 1 289 58 58 THR HB H 4.251 0.01 1 290 58 58 THR HG2 H 1.172 0.01 1 291 59 59 ASP H H 8.165 0.01 1 292 59 59 ASP HA H 4.679 0.01 1 293 59 59 ASP HB2 H 2.486 0.01 2 294 59 59 ASP HB3 H 2.139 0.01 2 295 60 60 LYS H H 9.407 0.01 1 296 60 60 LYS HA H 2.882 0.01 1 297 60 60 LYS HB2 H 1.212 0.01 1 298 60 60 LYS HB3 H 1.212 0.01 1 299 60 60 LYS HD2 H 1.73 0.01 2 300 60 60 LYS HD3 H 1.667 0.01 2 301 60 60 LYS HG2 H 0.631 0.01 2 302 60 60 LYS HG3 H 0.214 0.01 2 303 61 61 CYS H H 7.522 0.01 1 304 61 61 CYS HA H 4.457 0.01 1 305 61 61 CYS HB2 H 3.624 0.01 2 306 61 61 CYS HB3 H 3.354 0.01 2 307 62 62 ASN H H 8.536 0.01 1 308 62 62 ASN HA H 4.394 0.01 1 309 62 62 ASN HB2 H 2.888 0.01 2 310 62 62 ASN HB3 H 2.341 0.01 2 311 62 62 ASN HD21 H 8.194 0.01 2 312 62 62 ASN HD22 H 7.703 0.01 2 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CTX_A5_in_10%SGC/DPC_micelle stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cardiotoxin A5' 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 1 LEU HA H 4.171 0.01 1 2 1 1 LEU HB2 H 1.438 0.01 1 3 1 1 LEU HD2 H 0.719 0.01 2 4 2 2 LYS H H 8.524 0.01 1 5 2 2 LYS HA H 5.356 0.01 1 6 2 2 LYS HB2 H 1.354 0.01 2 7 2 2 LYS HB3 H 1.243 0.01 2 8 2 2 LYS HG2 H 1.191 0.01 1 9 2 2 LYS HG3 H 1.191 0.01 1 10 3 3 CYS H H 8.534 0.01 1 11 3 3 CYS HA H 4.923 0.01 1 12 3 3 CYS HB2 H 2.873 0.01 2 13 3 3 CYS HB3 H 2.349 0.01 2 14 4 4 HIS H H 9.347 0.01 1 15 4 4 HIS HA H 5.168 0.01 1 16 4 4 HIS HB2 H 3.441 0.01 2 17 4 4 HIS HB3 H 2.578 0.01 2 18 5 5 ASN H H 8.692 0.01 1 19 5 5 ASN HA H 5.146 0.01 1 20 5 5 ASN HB2 H 3.148 0.01 2 21 5 5 ASN HB3 H 2.13 0.01 2 22 5 5 ASN HD21 H 7.245 0.01 2 23 5 5 ASN HD22 H 6.371 0.01 2 24 6 6 THR H H 8.478 0.01 1 25 6 6 THR HA H 5.133 0.01 1 26 6 6 THR HB H 4.435 0.01 1 27 6 6 THR HG2 H 1.137 0.01 1 28 7 7 GLN H H 8.597 0.01 1 29 7 7 GLN HA H 4.208 0.01 1 30 7 7 GLN HB2 H 2.251 0.01 2 31 7 7 GLN HB3 H 1.997 0.01 2 32 7 7 GLN HE21 H 7.715 0.01 2 33 7 7 GLN HE22 H 6.825 0.01 2 34 7 7 GLN HG2 H 2.371 0.01 1 35 7 7 GLN HG3 H 2.371 0.01 1 36 8 8 LEU H H 8.182 0.01 1 37 8 8 LEU HA H 4.421 0.01 1 38 8 8 LEU HB3 H 1.469 0.01 2 39 8 8 LEU HD1 H 0.962 0.01 2 40 8 8 LEU HD2 H 0.901 0.01 2 41 9 9 PRO HA H 4.219 0.01 1 42 9 9 PRO HB2 H 1.78 0.01 2 43 9 9 PRO HB3 H 1.713 0.01 2 44 10 10 PHE H H 8.128 0.01 1 45 10 10 PHE HA H 4.331 0.01 1 46 10 10 PHE HB2 H 3.564 0.01 2 47 10 10 PHE HB3 H 3.293 0.01 2 48 10 10 PHE HD1 H 7.293 0.01 1 49 10 10 PHE HD2 H 7.293 0.01 1 50 10 10 PHE HE1 H 7.338 0.01 1 51 10 10 PHE HE2 H 7.338 0.01 1 52 11 11 ILE H H 7.295 0.01 1 53 11 11 ILE HA H 3.95 0.01 1 54 11 11 ILE HG2 H 1.109 0.01 1 55 12 12 TYR H H 7.762 0.01 1 56 12 12 TYR HA H 5.401 0.01 1 57 12 12 TYR HB2 H 2.503 0.01 1 58 12 12 TYR HB3 H 2.503 0.01 1 59 12 12 TYR HD1 H 6.778 0.01 1 60 12 12 TYR HD2 H 6.778 0.01 1 61 12 12 TYR HE1 H 6.977 0.01 1 62 12 12 TYR HE2 H 6.977 0.01 1 63 13 13 LYS H H 8.476 0.01 1 64 13 13 LYS HA H 4.725 0.01 1 65 13 13 LYS HB2 H 1.613 0.01 1 66 13 13 LYS HB3 H 1.613 0.01 1 67 13 13 LYS HD2 H 1.873 0.01 1 68 13 13 LYS HD3 H 1.873 0.01 1 69 13 13 LYS HG2 H 1.324 0.01 2 70 13 13 LYS HG3 H 1.192 0.01 2 71 14 14 THR H H 8.708 0.01 1 72 14 14 THR HA H 4.597 0.01 1 73 14 14 THR HB H 4.043 0.01 1 74 14 14 THR HG2 H 1.24 0.01 1 75 15 15 CYS H H 9.153 0.01 1 76 15 15 CYS HA H 4.895 0.01 1 77 15 15 CYS HB2 H 3.376 0.01 2 78 15 15 CYS HB3 H 2.836 0.01 2 79 16 16 PRO HB2 H 2.411 0.01 2 80 17 17 GLU H H 8.439 0.01 1 81 17 17 GLU HA H 3.991 0.01 1 82 17 17 GLU HB2 H 1.989 0.01 2 83 17 17 GLU HB3 H 1.937 0.01 2 84 17 17 GLU HG2 H 2.295 0.01 1 85 17 17 GLU HG3 H 2.295 0.01 1 86 18 18 GLY H H 8.733 0.01 1 87 18 18 GLY HA2 H 4.293 0.01 2 88 18 18 GLY HA3 H 3.665 0.01 2 89 19 19 LYS H H 7.621 0.01 1 90 19 19 LYS HA H 4.323 0.01 1 91 19 19 LYS HB2 H 1.392 0.01 1 92 19 19 LYS HB3 H 1.392 0.01 1 93 19 19 LYS HD2 H 1.947 0.01 1 94 19 19 LYS HD3 H 1.947 0.01 1 95 19 19 LYS HG2 H 1.111 0.01 1 96 19 19 LYS HG3 H 1.111 0.01 1 97 20 20 ASN H H 7.851 0.01 1 98 20 20 ASN HA H 4.853 0.01 1 99 20 20 ASN HB2 H 2.933 0.01 2 100 20 20 ASN HB3 H 2.696 0.01 2 101 20 20 ASN HD21 H 7.374 0.01 2 102 20 20 ASN HD22 H 6.847 0.01 2 103 21 21 LEU H H 8.254 0.01 1 104 21 21 LEU HA H 4.822 0.01 1 105 21 21 LEU HB3 H 1.554 0.01 2 106 21 21 LEU HD1 H 0.791 0.01 2 107 21 21 LEU HD2 H 0.732 0.01 2 108 21 21 LEU HG H 1.421 0.01 1 109 22 22 CYS H H 9.072 0.01 1 110 22 22 CYS HA H 5.964 0.01 1 111 22 22 CYS HB2 H 3.165 0.01 2 112 22 22 CYS HB3 H 2.933 0.01 2 113 23 23 PHE H H 9.013 0.01 1 114 23 23 PHE HA H 6.201 0.01 1 115 23 23 PHE HB2 H 3.208 0.01 2 116 23 23 PHE HB3 H 2.883 0.01 2 117 23 23 PHE HD1 H 6.894 0.01 1 118 23 23 PHE HD2 H 6.894 0.01 1 119 23 23 PHE HE1 H 7.194 0.01 1 120 23 23 PHE HE2 H 7.194 0.01 1 121 24 24 LYS H H 9.276 0.01 1 122 24 24 LYS HA H 4.962 0.01 1 123 24 24 LYS HB2 H 1.702 0.01 1 124 24 24 LYS HB3 H 1.702 0.01 1 125 24 24 LYS HD2 H 1.928 0.01 1 126 24 24 LYS HD3 H 1.928 0.01 1 127 24 24 LYS HG2 H 1.388 0.01 1 128 24 24 LYS HG3 H 1.388 0.01 1 129 25 25 ALA H H 8.952 0.01 1 130 25 25 ALA HA H 5.505 0.01 1 131 25 25 ALA HB H 0.846 0.01 1 132 26 26 THR H H 8.782 0.01 1 133 26 26 THR HA H 4.636 0.01 1 134 26 26 THR HB H 4.253 0.01 1 135 26 26 THR HG2 H 1.008 0.01 1 136 27 27 LEU H H 8.951 0.01 1 137 27 27 LEU HA H 4.582 0.01 1 138 27 27 LEU HB2 H 1.896 0.01 2 139 27 27 LEU HB3 H 1.679 0.01 2 140 27 27 LEU HD1 H 0.833 0.01 2 141 27 27 LEU HD2 H 0.777 0.01 2 142 27 27 LEU HG H 1.599 0.01 1 143 28 28 LYS H H 8.382 0.01 1 144 28 28 LYS HA H 3.949 0.01 1 145 28 28 LYS HB2 H 1.563 0.01 1 146 28 28 LYS HB3 H 1.563 0.01 1 147 28 28 LYS HD2 H 1.786 0.01 1 148 28 28 LYS HD3 H 1.786 0.01 1 149 28 28 LYS HG2 H 1.295 0.01 1 150 28 28 LYS HG3 H 1.295 0.01 1 151 29 29 LYS H H 8.441 0.01 1 152 29 29 LYS HA H 4.089 0.01 1 153 29 29 LYS HB2 H 1.347 0.01 1 154 29 29 LYS HB3 H 1.347 0.01 1 155 29 29 LYS HD2 H 1.601 0.01 1 156 29 29 LYS HD3 H 1.601 0.01 1 157 30 30 PHE H H 7.48 0.01 1 158 30 30 PHE HA H 4.923 0.01 1 159 30 30 PHE HB2 H 3.047 0.01 2 160 30 30 PHE HB3 H 2.633 0.01 2 161 30 30 PHE HD1 H 7.575 0.01 1 162 30 30 PHE HD2 H 7.575 0.01 1 163 30 30 PHE HE1 H 7.323 0.01 1 164 30 30 PHE HE2 H 7.323 0.01 1 165 32 32 LEU H H 8.371 0.01 1 166 32 32 LEU HA H 4.507 0.01 1 167 32 32 LEU HB2 H 1.786 0.01 2 168 32 32 LEU HB3 H 1.671 0.01 2 169 32 32 LEU HD1 H 1.006 0.01 2 170 32 32 LEU HD2 H 0.93 0.01 2 171 33 33 LYS H H 7.543 0.01 1 172 33 33 LYS HA H 4.142 0.01 1 173 34 34 PHE H H 8.038 0.01 1 174 34 34 PHE HA H 4.777 0.01 1 175 34 34 PHE HB3 H 3.019 0.01 2 176 34 34 PHE HD1 H 7.067 0.01 1 177 34 34 PHE HD2 H 7.067 0.01 1 178 34 34 PHE HE1 H 7.091 0.01 1 179 34 34 PHE HE2 H 7.091 0.01 1 180 36 36 VAL H H 8.371 0.01 1 181 36 36 VAL HA H 3.943 0.01 1 182 36 36 VAL HG1 H 0.93 0.01 2 183 36 36 VAL HG2 H 0.844 0.01 2 184 37 37 LYS H H 7.166 0.01 1 185 37 37 LYS HA H 4.463 0.01 1 186 37 37 LYS HB3 H 1.511 0.01 2 187 37 37 LYS HD2 H 1.988 0.01 1 188 37 37 LYS HD3 H 1.988 0.01 1 189 37 37 LYS HG2 H 1.789 0.01 1 190 37 37 LYS HG3 H 1.789 0.01 1 191 38 38 ARG H H 8.778 0.01 1 192 38 38 ARG HA H 4.232 0.01 1 193 38 38 ARG HB3 H 1.567 0.01 2 194 38 38 ARG HD2 H 3.135 0.01 2 195 38 38 ARG HD3 H 2.939 0.01 2 196 38 38 ARG HE H 7.275 0.01 1 197 38 38 ARG HG2 H 1.448 0.01 1 198 38 38 ARG HG3 H 1.448 0.01 1 199 39 39 GLY H H 6.039 0.01 1 200 39 39 GLY HA2 H 4.033 0.01 2 201 39 39 GLY HA3 H 3.707 0.01 2 202 40 40 CYS H H 8.661 0.01 1 203 40 40 CYS HA H 5.758 0.01 1 204 40 40 CYS HB2 H 3.452 0.01 2 205 40 40 CYS HB3 H 2.859 0.01 2 206 41 41 ALA H H 9.668 0.01 1 207 41 41 ALA HA H 4.794 0.01 1 208 41 41 ALA HB H 1.439 0.01 1 209 42 42 ASP H H 8.495 0.01 1 210 42 42 ASP HA H 4.957 0.01 1 211 42 42 ASP HB2 H 2.879 0.01 2 212 42 42 ASP HB3 H 2.754 0.01 2 213 43 43 ASN H H 8.05 0.01 1 214 43 43 ASN HA H 4.658 0.01 1 215 43 43 ASN HB2 H 2.522 0.01 2 216 43 43 ASN HB3 H 2.453 0.01 2 217 43 43 ASN HD21 H 7.353 0.01 2 218 43 43 ASN HD22 H 6.728 0.01 2 219 44 44 CYS H H 9.035 0.01 1 220 44 44 CYS HA H 4.575 0.01 1 221 45 45 PRO HA H 3.821 0.01 1 222 45 45 PRO HB2 H 1.372 0.01 2 223 45 45 PRO HD2 H 3.606 0.01 2 224 45 45 PRO HD3 H 2.771 0.01 2 225 45 45 PRO HG2 H 1.121 0.01 2 226 45 45 PRO HG3 H 0.5 0.01 2 227 46 46 LYS H H 7.553 0.01 1 228 46 46 LYS HA H 4.106 0.01 1 229 46 46 LYS HB2 H 1.611 0.01 1 230 46 46 LYS HB3 H 1.611 0.01 1 231 46 46 LYS HD2 H 1.765 0.01 1 232 46 46 LYS HD3 H 1.765 0.01 1 233 46 46 LYS HG2 H 1.469 0.01 1 234 46 46 LYS HG3 H 1.469 0.01 1 235 47 47 ASN H H 8.192 0.01 1 236 47 47 ASN HA H 4.872 0.01 1 237 47 47 ASN HB2 H 3.098 0.01 2 238 47 47 ASN HB3 H 2.896 0.01 2 239 48 48 SER H H 9.011 0.01 1 240 48 48 SER HA H 4.976 0.01 1 241 50 50 LEU H H 8.131 0.01 1 242 50 50 LEU HA H 4.579 0.01 1 243 50 50 LEU HB2 H 1.76 0.01 1 244 50 50 LEU HB3 H 1.76 0.01 1 245 50 50 LEU HG H 1.504 0.01 1 246 51 51 LEU H H 7.623 0.01 1 247 51 51 LEU HA H 5.119 0.01 1 248 51 51 LEU HB2 H 1.899 0.01 1 249 51 51 LEU HB3 H 1.899 0.01 1 250 51 51 LEU HD1 H 0.767 0.01 2 251 51 51 LEU HD2 H 0.584 0.01 2 252 51 51 LEU HG H 1.376 0.01 1 253 52 52 LYS H H 8.76 0.01 1 254 52 52 LYS HA H 4.574 0.01 1 255 52 52 LYS HB2 H 1.485 0.01 2 256 52 52 LYS HD2 H 1.672 0.01 1 257 52 52 LYS HD3 H 1.672 0.01 1 258 52 52 LYS HG2 H 1.163 0.01 1 259 52 52 LYS HG3 H 1.163 0.01 1 260 53 53 TYR H H 8.783 0.01 1 261 53 53 TYR HA H 5.378 0.01 1 262 53 53 TYR HB2 H 2.926 0.01 2 263 53 53 TYR HB3 H 2.535 0.01 2 264 53 53 TYR HD1 H 6.785 0.01 1 265 53 53 TYR HD2 H 6.785 0.01 1 266 53 53 TYR HE1 H 6.445 0.01 1 267 53 53 TYR HE2 H 6.445 0.01 1 268 54 54 VAL H H 8.782 0.01 1 269 54 54 VAL HA H 4.569 0.01 1 270 54 54 VAL HB H 2.038 0.01 1 271 54 54 VAL HG2 H 1.012 0.01 2 272 55 55 CYS H H 9.141 0.01 1 273 55 55 CYS HA H 5.943 0.01 1 274 55 55 CYS HB2 H 3.709 0.01 2 275 55 55 CYS HB3 H 3.063 0.01 2 276 56 56 CYS H H 9.029 0.01 1 277 56 56 CYS HA H 5.1 0.01 1 278 56 56 CYS HB2 H 3.576 0.01 2 279 56 56 CYS HB3 H 3.439 0.01 2 280 57 57 SER H H 8.966 0.01 1 281 57 57 SER HA H 4.957 0.01 1 282 57 57 SER HB2 H 4.242 0.01 2 283 58 58 THR H H 7.508 0.01 1 284 58 58 THR HA H 4.689 0.01 1 285 58 58 THR HB H 4.26 0.01 1 286 58 58 THR HG2 H 1.173 0.01 1 287 59 59 ASP H H 8.156 0.01 1 288 59 59 ASP HA H 4.691 0.01 1 289 59 59 ASP HB2 H 2.485 0.01 2 290 59 59 ASP HB3 H 2.132 0.01 2 291 60 60 LYS H H 9.428 0.01 1 292 60 60 LYS HA H 2.869 0.01 1 293 60 60 LYS HG2 H 0.686 0.01 2 294 60 60 LYS HG3 H 0.198 0.01 2 295 61 61 CYS H H 7.521 0.01 1 296 61 61 CYS HA H 4.446 0.01 1 297 61 61 CYS HB2 H 3.636 0.01 2 298 61 61 CYS HB3 H 3.347 0.01 2 299 62 62 ASN H H 8.541 0.01 1 300 62 62 ASN HA H 4.397 0.01 1 301 62 62 ASN HB2 H 2.897 0.01 2 302 62 62 ASN HB3 H 2.332 0.01 2 303 62 62 ASN HD21 H 8.191 0.01 2 304 62 62 ASN HD22 H 7.699 0.01 2 stop_ save_