data_15305 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Cardiotoxin A3 from Naja Atra at Neutral pH and temperature of 318K ; _BMRB_accession_number 15305 _BMRB_flat_file_name bmr15305.str _Entry_type original _Submission_date 2007-06-15 _Accession_date 2007-06-15 _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 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" 936 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-28 original author . stop_ _Original_release_date 2008-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Role of glycosphingolipid conformational change in membrane pore forming activity of cobra cardiotoxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _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 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12111 _Page_last 12123 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cardiotoxin A3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cardiotoxin A3' $cardiotoxin_A3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cardiotoxin_A3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cardiotoxin_A3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; LKCNKLVPLFYKTCPAGKNL CYKMFMVATPKVPVKRGCID VCPKSSLLVKYVCCNTDRCN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 CYS 4 ASN 5 LYS 6 LEU 7 VAL 8 PRO 9 LEU 10 PHE 11 TYR 12 LYS 13 THR 14 CYS 15 PRO 16 ALA 17 GLY 18 LYS 19 ASN 20 LEU 21 CYS 22 TYR 23 LYS 24 MET 25 PHE 26 MET 27 VAL 28 ALA 29 THR 30 PRO 31 LYS 32 VAL 33 PRO 34 VAL 35 LYS 36 ARG 37 GLY 38 CYS 39 ILE 40 ASP 41 VAL 42 CYS 43 PRO 44 LYS 45 SER 46 SER 47 LEU 48 LEU 49 VAL 50 LYS 51 TYR 52 VAL 53 CYS 54 CYS 55 ASN 56 THR 57 ASP 58 ARG 59 CYS 60 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 1H0J "Structural Basis Of The Membrane-Induced Cardiotoxin A3 Oligomerization" 100.00 60 100.00 100.00 4.39e-33 PDB 1I02 "Nmr Structure Of Ctx A3 At Neutral Ph (20 Structures)" 100.00 60 100.00 100.00 4.39e-33 PDB 1XT3 "Structure Basis Of Venom Citrate-Dependent Heparin Sulfate-Mediated Cell Surface Retention Of Cobra Cardiotoxin A3" 100.00 60 100.00 100.00 4.39e-33 PDB 2BHI "Crystal Structure Of Taiwan Cobra Cardiotoxin A3 Complexed With Sulfogalactoceramide" 100.00 60 100.00 100.00 4.39e-33 PDB 2CRS "Cardiotoxin Iii From Taiwan Cobra (Naja Naja Atra) Determination Of Structure In Solution And Comparison With Short Neurotoxins" 100.00 60 100.00 100.00 4.39e-33 PDB 2CRT "Cardiotoxin Iii From Taiwan Cobra (Naja Naja Atra) Determination Of Structure In Solution And Comparison With Short Neurotoxins" 100.00 60 100.00 100.00 4.39e-33 EMBL CAA07686 "cardiotoxin 3 precursor protein [Naja atra]" 100.00 81 100.00 100.00 1.75e-33 EMBL CAA90963 "cardiotoxin 3 [Naja naja]" 100.00 81 98.33 98.33 3.74e-32 EMBL CAB42053 "cardiotoxin-31 [Naja atra]" 100.00 81 98.33 100.00 7.26e-33 EMBL CAB42055 "cardiotoxin-3 [Naja atra]" 100.00 81 100.00 100.00 1.32e-33 GB AAA49386 "cardiotoxin [Naja naja]" 100.00 81 100.00 100.00 1.21e-33 GB AAB01541 "cardiotoxin III [Naja atra]" 100.00 81 100.00 100.00 1.75e-33 GB AAB18382 "cardiotoxin 3' [Naja atra]" 100.00 81 100.00 100.00 1.75e-33 GB AAB18383 "cardiotoxin 3a [Naja atra]" 100.00 81 98.33 100.00 7.26e-33 GB AAB25733 "cardiotoxin isoform 3, cytotoxin isoform 3, CTX-3 [Naja naja=Formosan cobra, ssp. atra, venom, Peptide, 60 aa]" 100.00 60 100.00 100.00 4.39e-33 PIR JK0222 "cytotoxin 10 - monocled cobra" 100.00 60 100.00 100.00 4.39e-33 PRF 0406231A toxin,cardio 100.00 60 100.00 100.00 4.39e-33 PRF 2207174B cardiotoxin:ISOTYPE=III 100.00 81 98.33 98.33 3.74e-32 SP O93471 "RecName: Full=Cytotoxin 1; AltName: Full=Cardiotoxin-1; Short=CTX-1; Short=Ctx1; Flags: Precursor" 100.00 81 98.33 100.00 6.11e-33 SP O93473 "RecName: Full=Cytotoxin 4a; AltName: Full=Cardiotoxin-4a; Short=CTX-4a; Short=Ctx4a; Flags: Precursor" 100.00 81 98.33 98.33 9.53e-33 SP P60301 "RecName: Full=Cytotoxin 3; AltName: Full=Cardiotoxin 3; Short=CTX-3; Short=CTX3; AltName: Full=Cardiotoxin A3; Short=CTX A3; Al" 100.00 81 100.00 100.00 1.75e-33 SP P60302 "RecName: Full=Cytotoxin 3; AltName: Full=Cardiotoxin-3; Short=CTX-3; Short=Ctx3; Flags: Precursor" 100.00 81 100.00 100.00 1.75e-33 SP P60303 "RecName: Full=Cytotoxin 4; AltName: Full=Cytotoxin IV; Flags: Precursor" 100.00 81 100.00 100.00 1.75e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cardiotoxin_A3 '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 $cardiotoxin_A3 'purified from the natural source' . Naja atra . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CTX_A3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cardiotoxin_A3 1 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_CTX_A3_in_SGC_DPC_micelle _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cardiotoxin_A3 1 mM 'natural abundance' DPC 45 mM [U-2H] 'sulfatide (SGC)' 5 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_CTX_A3__in_DPC_micelle _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cardiotoxin_A3 1 mM 'natural abundance' DPC 50 mM [U-2H] 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CTX_A3 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $CTX_A3 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CTX_A3_in_SGC_DPC_micelle save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $CTX_A3__in_DPC_micelle save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 318 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 19 . mM pH 6.0 . pH pressure 1 . atm temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 internal direct . . . 1 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 _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CTX_A3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cardiotoxin A3' _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 1 LEU HA H 4.183 0.01 1 2 1 1 LEU HB2 H 1.504 0.01 1 3 1 1 LEU HB3 H 1.504 0.01 1 4 1 1 LEU HD1 H 0.775 0.01 2 5 1 1 LEU HD2 H 0.775 0.01 2 6 2 2 LYS H H 8.621 0.01 1 7 2 2 LYS HA H 5.469 0.01 1 8 2 2 LYS HB2 H 1.397 0.01 1 9 2 2 LYS HB3 H 1.397 0.01 1 10 3 3 CYS H H 8.812 0.01 1 11 3 3 CYS HA H 5.154 0.01 1 12 3 3 CYS HB2 H 2.873 0.01 2 13 3 3 CYS HB3 H 2.458 0.01 2 14 4 4 ASN H H 9.641 0.01 1 15 4 4 ASN HA H 5.049 0.01 1 16 4 4 ASN HB2 H 2.749 0.01 2 17 4 4 ASN HB3 H 2.337 0.01 2 18 4 4 ASN HD21 H 7.666 0.01 2 19 4 4 ASN HD22 H 6.479 0.01 2 20 5 5 LYS H H 7.954 0.01 1 21 5 5 LYS HA H 4.269 0.01 1 22 5 5 LYS HB2 H 1.634 0.01 1 23 5 5 LYS HB3 H 1.634 0.01 1 24 5 5 LYS HD2 H 2.201 0.01 1 25 5 5 LYS HD3 H 2.201 0.01 1 26 5 5 LYS HE2 H 2.903 0.01 1 27 5 5 LYS HE3 H 2.903 0.01 1 28 5 5 LYS HG2 H 1.283 0.01 2 29 5 5 LYS HG3 H 1.283 0.01 2 30 6 6 LEU H H 8.213 0.01 1 31 6 6 LEU HA H 3.685 0.01 1 32 6 6 LEU HB2 H 1.688 0.01 2 33 6 6 LEU HB3 H 1.624 0.01 2 34 6 6 LEU HD1 H 1.054 0.01 1 35 6 6 LEU HD2 H 0.587 0.01 1 36 6 6 LEU HG H 1.818 0.01 1 37 7 7 VAL H H 7.54 0.01 1 38 7 7 VAL HA H 4.42 0.01 1 39 7 7 VAL HB H 2.263 0.01 1 40 8 8 PRO HA H 4.519 0.01 1 41 9 9 LEU H H 6.572 0.01 1 42 9 9 LEU HA H 3.964 0.01 1 43 9 9 LEU HB2 H 1.044 0.01 1 44 9 9 LEU HB3 H 1.044 0.01 1 45 9 9 LEU HG H 1.338 0.01 1 46 10 10 PHE H H 8.088 0.01 1 47 10 10 PHE HA H 4.86 0.01 1 48 10 10 PHE HB2 H 3.216 0.01 2 49 10 10 PHE HB3 H 2.858 0.01 2 50 10 10 PHE HD1 H 7.285 0.01 1 51 10 10 PHE HD2 H 7.285 0.01 1 52 10 10 PHE HE1 H 7.351 0.01 1 53 10 10 PHE HE2 H 7.351 0.01 1 54 11 11 TYR H H 8.061 0.01 1 55 11 11 TYR HA H 5.436 0.01 1 56 11 11 TYR HB2 H 2.897 0.01 2 57 11 11 TYR HB3 H 2.694 0.01 2 58 11 11 TYR HD1 H 6.754 0.01 1 59 11 11 TYR HD2 H 6.754 0.01 1 60 11 11 TYR HE1 H 6.808 0.01 1 61 11 11 TYR HE2 H 6.808 0.01 1 62 12 12 LYS H H 9.066 0.01 1 63 12 12 LYS HA H 4.831 0.01 1 64 12 12 LYS HG2 H 1.398 0.01 2 65 12 12 LYS HG3 H 1.268 0.01 2 66 13 13 THR H H 8.745 0.01 1 67 13 13 THR HA H 4.845 0.01 1 68 13 13 THR HB H 4.089 0.01 1 69 13 13 THR HG2 H 1.277 0.01 1 70 14 14 CYS H H 9.08 0.01 1 71 14 14 CYS HA H 4.979 0.01 1 72 14 14 CYS HB2 H 3.528 0.01 2 73 15 15 PRO HA H 4.584 0.01 1 74 16 16 ALA H H 8.333 0.01 1 75 16 16 ALA HA H 4.12 0.01 1 76 16 16 ALA HB H 1.391 0.01 1 77 17 17 GLY H H 8.659 0.01 1 78 17 17 GLY HA2 H 4.271 0.01 2 79 18 18 LYS H H 7.601 0.01 1 80 18 18 LYS HA H 4.282 0.01 1 81 18 18 LYS HB2 H 1.372 0.01 1 82 18 18 LYS HB3 H 1.372 0.01 1 83 18 18 LYS HD2 H 1.914 0.01 1 84 18 18 LYS HD3 H 1.914 0.01 1 85 19 19 ASN H H 7.839 0.01 1 86 19 19 ASN HA H 4.941 0.01 1 87 19 19 ASN HB2 H 3.016 0.01 2 88 19 19 ASN HB3 H 2.652 0.01 2 89 19 19 ASN HD21 H 7.404 0.01 2 90 19 19 ASN HD22 H 6.881 0.01 2 91 20 20 LEU H H 8.202 0.01 1 92 20 20 LEU HA H 4.846 0.01 1 93 20 20 LEU HB2 H 1.689 0.01 2 94 20 20 LEU HB3 H 1.533 0.01 2 95 20 20 LEU HD1 H 0.852 0.01 2 96 20 20 LEU HG H 1.387 0.01 1 97 21 21 CYS H H 8.985 0.01 1 98 21 21 CYS HA H 6.122 0.01 1 99 21 21 CYS HB2 H 3.059 0.01 2 100 21 21 CYS HB3 H 2.978 0.01 2 101 22 22 TYR H H 8.94 0.01 1 102 22 22 TYR HA H 6.109 0.01 1 103 22 22 TYR HB2 H 3.107 0.01 2 104 22 22 TYR HB3 H 2.957 0.01 2 105 22 22 TYR HD1 H 6.622 0.01 1 106 22 22 TYR HD2 H 6.622 0.01 1 107 22 22 TYR HE1 H 6.738 0.01 1 108 22 22 TYR HE2 H 6.738 0.01 1 109 23 23 LYS H H 9.067 0.01 1 110 23 23 LYS HA H 4.922 0.01 1 111 23 23 LYS HB2 H 1.637 0.01 1 112 23 23 LYS HB3 H 1.637 0.01 1 113 23 23 LYS HD2 H 1.667 0.01 1 114 23 23 LYS HD3 H 1.667 0.01 1 115 23 23 LYS HG2 H 1.391 0.01 1 116 23 23 LYS HG3 H 1.391 0.01 1 117 24 24 MET H H 8.407 0.01 1 118 24 24 MET HA H 5.224 0.01 1 119 24 24 MET HB2 H 1.796 0.01 1 120 24 24 MET HB3 H 1.657 0.01 1 121 24 24 MET HG2 H 1.614 0.01 1 122 24 24 MET HG3 H 1.614 0.01 1 123 25 25 PHE H H 9.068 0.01 1 124 25 25 PHE HA H 4.951 0.01 1 125 25 25 PHE HB2 H 2.905 0.01 1 126 25 25 PHE HB3 H 2.905 0.01 1 127 25 25 PHE HD1 H 6.923 0.01 1 128 25 25 PHE HD2 H 6.923 0.01 1 129 25 25 PHE HE1 H 7.093 0.01 1 130 25 25 PHE HE2 H 7.093 0.01 1 131 25 25 PHE HZ H 7.235 0.01 1 132 26 26 MET H H 9.387 0.01 1 133 26 26 MET HA H 5.095 0.01 1 134 26 26 MET HB2 H 2.284 0.01 2 135 26 26 MET HB3 H 1.972 0.01 2 136 26 26 MET HG3 H 2.608 0.01 2 137 27 27 VAL H H 8.101 0.01 1 138 27 27 VAL HA H 3.579 0.01 1 139 27 27 VAL HG1 H 0.932 0.01 2 140 28 28 ALA H H 8.35 0.01 1 141 28 28 ALA HA H 4.254 0.01 1 142 28 28 ALA HB H 1.492 0.01 1 143 29 29 THR H H 7.409 0.01 1 144 29 29 THR HA H 4.81 0.01 1 145 29 29 THR HB H 4.325 0.01 1 146 29 29 THR HG2 H 1.205 0.01 1 147 30 30 PRO HA H 4.292 0.01 1 148 30 30 PRO HB2 H 1.953 0.01 1 149 30 30 PRO HB3 H 1.953 0.01 1 150 30 30 PRO HD2 H 3.595 0.01 1 151 30 30 PRO HD3 H 3.595 0.01 1 152 31 31 LYS H H 8.157 0.01 1 153 31 31 LYS HA H 4.124 0.01 1 154 31 31 LYS HB2 H 1.845 0.01 2 155 31 31 LYS HB3 H 1.775 0.01 2 156 31 31 LYS HD2 H 1.444 0.01 2 157 32 32 VAL H H 7.506 0.01 1 158 32 32 VAL HA H 4.702 0.01 1 159 32 32 VAL HB H 2.145 0.01 1 160 32 32 VAL HG1 H 1.01 0.01 2 161 32 32 VAL HG2 H 0.923 0.01 2 162 33 33 PRO HA H 4.318 0.01 1 163 33 33 PRO HB3 H 1.695 0.01 2 164 33 33 PRO HD2 H 3.918 0.01 2 165 33 33 PRO HD3 H 3.918 0.01 2 166 34 34 VAL H H 8.754 0.01 1 167 34 34 VAL HA H 4.314 0.01 1 168 34 34 VAL HB H 2.141 0.01 1 169 34 34 VAL HG1 H 1.052 0.01 2 170 34 34 VAL HG2 H 0.962 0.01 2 171 35 35 LYS H H 7.358 0.01 1 172 35 35 LYS HA H 4.605 0.01 1 173 35 35 LYS HB2 H 1.762 0.01 2 174 35 35 LYS HB3 H 1.644 0.01 2 175 35 35 LYS HD2 H 2.03 0.01 1 176 35 35 LYS HD3 H 2.03 0.01 1 177 35 35 LYS HG2 H 1.791 0.01 1 178 35 35 LYS HG3 H 1.791 0.01 1 179 36 36 ARG H H 8.229 0.01 1 180 36 36 ARG HA H 4.413 0.01 1 181 36 36 ARG HB2 H 1.671 0.01 2 182 36 36 ARG HB3 H 1.539 0.01 2 183 36 36 ARG HG2 H 1.081 0.01 1 184 36 36 ARG HG3 H 1.081 0.01 1 185 37 37 GLY H H 6.469 0.01 1 186 37 37 GLY HA2 H 4.37 0.01 2 187 37 37 GLY HA3 H 3.825 0.01 2 188 38 38 CYS H H 9.235 0.01 1 189 38 38 CYS HA H 5.967 0.01 1 190 38 38 CYS HB2 H 3.562 0.01 2 191 38 38 CYS HB3 H 2.933 0.01 2 192 39 39 ILE H H 9.897 0.01 1 193 39 39 ILE HA H 4.456 0.01 1 194 39 39 ILE HB H 1.723 0.01 1 195 39 39 ILE HD1 H 0.445 0.01 1 196 39 39 ILE HG12 H 1.428 0.01 1 197 39 39 ILE HG13 H 1.374 0.01 1 198 39 39 ILE HG2 H 0.589 0.01 1 199 40 40 ASP H H 8.745 0.01 1 200 40 40 ASP HA H 4.865 0.01 1 201 40 40 ASP HB2 H 2.784 0.01 1 202 40 40 ASP HB3 H 2.784 0.01 1 203 41 41 VAL H H 7.716 0.01 1 204 41 41 VAL HA H 4.031 0.01 1 205 41 41 VAL HB H 1.741 0.01 1 206 41 41 VAL HG1 H 0.768 0.01 1 207 41 41 VAL HG2 H 0.768 0.01 1 208 42 42 CYS H H 8.766 0.01 1 209 42 42 CYS HA H 4.484 0.01 1 210 42 42 CYS HB2 H 3.101 0.01 2 211 42 42 CYS HB3 H 2.768 0.01 2 212 43 43 PRO HA H 4.072 0.01 1 213 43 43 PRO HD3 H 2.485 0.01 2 214 44 44 LYS H H 7.911 0.01 1 215 44 44 LYS HA H 4.21 0.01 1 216 44 44 LYS HB2 H 1.753 0.01 1 217 44 44 LYS HB3 H 1.753 0.01 1 218 44 44 LYS HD2 H 1.819 0.01 1 219 44 44 LYS HD3 H 1.819 0.01 1 220 44 44 LYS HG2 H 1.567 0.01 1 221 44 44 LYS HG3 H 1.567 0.01 1 222 45 45 SER H H 8.441 0.01 1 223 45 45 SER HA H 4.78 0.01 1 224 45 45 SER HB3 H 4.052 0.01 2 225 46 46 SER H H 9.309 0.01 1 226 46 46 SER HA H 4.986 0.01 1 227 47 47 LEU H H 8.11 0.01 1 228 47 47 LEU HA H 4.296 0.01 1 229 47 47 LEU HD1 H 0.776 0.01 1 230 47 47 LEU HD2 H 0.776 0.01 1 231 48 48 LEU H H 8.01 0.01 1 232 48 48 LEU HA H 4.578 0.01 1 233 48 48 LEU HB2 H 1.732 0.01 1 234 48 48 LEU HB3 H 1.732 0.01 1 235 48 48 LEU HG H 1.664 0.01 1 236 49 49 VAL H H 7.472 0.01 1 237 49 49 VAL HA H 4.813 0.01 1 238 49 49 VAL HB H 1.902 0.01 1 239 49 49 VAL HG1 H 0.882 0.01 2 240 49 49 VAL HG2 H 0.771 0.01 2 241 50 50 LYS H H 8.685 0.01 1 242 50 50 LYS HA H 4.778 0.01 1 243 50 50 LYS HB2 H 1.378 0.01 1 244 50 50 LYS HG2 H 1.237 0.01 2 245 50 50 LYS HG3 H 1.14 0.01 2 246 51 51 TYR H H 8.29 0.01 1 247 51 51 TYR HA H 5.277 0.01 1 248 51 51 TYR HB2 H 2.823 0.01 2 249 51 51 TYR HB3 H 2.649 0.01 2 250 51 51 TYR HD1 H 6.737 0.01 1 251 51 51 TYR HD2 H 6.737 0.01 1 252 51 51 TYR HE1 H 6.511 0.01 1 253 51 51 TYR HE2 H 6.511 0.01 1 254 52 52 VAL H H 8.904 0.01 1 255 52 52 VAL HA H 4.54 0.01 1 256 52 52 VAL HB H 2.081 0.01 1 257 52 52 VAL HG1 H 1.153 0.01 2 258 52 52 VAL HG2 H 1.077 0.01 2 259 53 53 CYS H H 9.305 0.01 1 260 53 53 CYS HA H 5.895 0.01 1 261 53 53 CYS HB2 H 3.797 0.01 2 262 53 53 CYS HB3 H 3.069 0.01 1 263 54 54 CYS H H 9.147 0.01 1 264 54 54 CYS HA H 5.115 0.01 1 265 54 54 CYS HB2 H 3.643 0.01 2 266 55 55 ASN H H 8.546 0.01 1 267 55 55 ASN HA H 5.15 0.01 1 268 55 55 ASN HB2 H 3.374 0.01 2 269 55 55 ASN HB3 H 2.348 0.01 2 270 55 55 ASN HD21 H 6.696 0.01 2 271 55 55 ASN HD22 H 7.452 0.01 2 272 56 56 THR H H 7.547 0.01 1 273 56 56 THR HA H 4.698 0.01 1 274 56 56 THR HG2 H 1.205 0.01 1 275 57 57 ASP H H 8.112 0.01 1 276 57 57 ASP HA H 4.833 0.01 1 277 57 57 ASP HB2 H 2.499 0.01 2 278 58 58 ARG H H 9.611 0.01 1 279 58 58 ARG HA H 3.409 0.01 1 280 58 58 ARG HB2 H 1.783 0.01 2 281 58 58 ARG HB3 H 1.377 0.01 2 282 58 58 ARG HD2 H 2.279 0.01 1 283 58 58 ARG HD3 H 2.175 0.01 1 284 58 58 ARG HG2 H 0.781 0.01 1 285 58 58 ARG HG3 H 0.781 0.01 1 286 59 59 CYS H H 7.552 0.01 1 287 59 59 CYS HA H 4.466 0.01 1 288 59 59 CYS HB2 H 3.64 0.01 2 289 59 59 CYS HB3 H 3.381 0.01 2 290 60 60 ASN H H 9.086 0.01 1 291 60 60 ASN HA H 4.374 0.01 1 292 60 60 ASN HB2 H 2.717 0.01 2 293 60 60 ASN HB3 H 2.348 0.01 2 294 60 60 ASN HD21 H 7.451 0.01 2 295 60 60 ASN HD22 H 7.579 0.01 2 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CTX_A3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cardiotoxin A3' _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 1 LEU HA H 4.182 0.01 1 2 1 1 LEU HD1 H 0.759 0.01 2 3 1 1 LEU HD2 H 0.759 0.01 2 4 2 2 LYS H H 8.576 0.01 1 5 2 2 LYS HA H 5.49 0.01 1 6 2 2 LYS HB2 H 1.401 0.01 1 7 2 2 LYS HB3 H 1.401 0.01 1 8 2 2 LYS HD2 H 1.524 0.01 1 9 2 2 LYS HD3 H 1.524 0.01 1 10 3 3 CYS H H 8.796 0.01 1 11 3 3 CYS HA H 5.132 0.01 1 12 3 3 CYS HB2 H 2.868 0.01 2 13 3 3 CYS HB3 H 2.41 0.01 2 14 4 4 ASN H H 9.827 0.01 1 15 4 4 ASN HA H 5.038 0.01 1 16 4 4 ASN HB2 H 2.673 0.01 2 17 4 4 ASN HB3 H 2.264 0.01 2 18 4 4 ASN HD21 H 7.532 0.01 2 19 4 4 ASN HD22 H 6.467 0.01 2 20 5 5 LYS H H 7.885 0.01 1 21 5 5 LYS HA H 4.226 0.01 1 22 5 5 LYS HB2 H 1.528 0.01 1 23 5 5 LYS HB3 H 1.528 0.01 1 24 5 5 LYS HE2 H 3.614 0.01 1 25 5 5 LYS HE3 H 3.614 0.01 1 26 5 5 LYS HG3 H 1.234 0.01 2 27 6 6 LEU H H 8.17 0.01 1 28 6 6 LEU HA H 3.633 0.01 1 29 6 6 LEU HB2 H 1.658 0.01 2 30 6 6 LEU HB3 H 1.519 0.01 2 31 6 6 LEU HD1 H 1.004 0.01 1 32 6 6 LEU HD2 H 0.826 0.01 1 33 7 7 VAL H H 7.549 0.01 1 34 7 7 VAL HA H 4.429 0.01 1 35 7 7 VAL HB H 2.327 0.01 1 36 7 7 VAL HG1 H 1.164 0.01 1 37 7 7 VAL HG2 H 1.164 0.01 1 38 8 8 PRO HA H 4.613 0.01 1 39 9 9 LEU H H 6.089 0.01 1 40 9 9 LEU HA H 4.06 0.01 1 41 9 9 LEU HB2 H 1.086 0.01 1 42 9 9 LEU HB3 H 0.982 0.01 1 43 9 9 LEU HD1 H 0.747 0.01 2 44 9 9 LEU HD2 H 0.747 0.01 2 45 9 9 LEU HG H 1.328 0.01 1 46 10 10 PHE H H 8.077 0.01 1 47 10 10 PHE HA H 4.907 0.01 1 48 10 10 PHE HB2 H 3.335 0.01 2 49 10 10 PHE HB3 H 2.789 0.01 2 50 10 10 PHE HD1 H 7.209 0.01 1 51 10 10 PHE HD2 H 7.209 0.01 1 52 10 10 PHE HE1 H 7.324 0.01 1 53 10 10 PHE HE2 H 7.324 0.01 1 54 10 10 PHE HZ H 7.142 0.01 1 55 11 11 TYR H H 8.21 0.01 1 56 11 11 TYR HA H 5.433 0.01 1 57 11 11 TYR HB2 H 2.922 0.01 2 58 11 11 TYR HB3 H 2.657 0.01 2 59 11 11 TYR HD1 H 6.711 0.01 1 60 11 11 TYR HD2 H 6.711 0.01 1 61 11 11 TYR HE1 H 6.799 0.01 1 62 11 11 TYR HE2 H 6.799 0.01 1 63 12 12 LYS H H 9.09 0.01 1 64 12 12 LYS HA H 4.873 0.01 1 65 12 12 LYS HB2 H 1.66 0.01 1 66 12 12 LYS HB3 H 1.66 0.01 1 67 12 12 LYS HD2 H 1.922 0.01 1 68 12 12 LYS HD3 H 1.922 0.01 1 69 12 12 LYS HG2 H 1.373 0.01 2 70 12 12 LYS HG3 H 1.149 0.01 2 71 13 13 THR H H 8.751 0.01 1 72 13 13 THR HA H 4.873 0.01 1 73 13 13 THR HB H 4.067 0.01 1 74 13 13 THR HG2 H 1.269 0.01 1 75 14 14 CYS H H 9.085 0.01 1 76 14 14 CYS HA H 4.964 0.01 1 77 14 14 CYS HB2 H 3.493 0.01 2 78 14 14 CYS HB3 H 2.825 0.01 2 79 15 15 PRO HA H 4.582 0.01 1 80 15 15 PRO HB2 H 2.406 0.01 2 81 15 15 PRO HG2 H 1.958 0.01 2 82 16 16 ALA H H 8.324 0.01 1 83 16 16 ALA HA H 4.101 0.01 1 84 16 16 ALA HB H 1.376 0.01 1 85 17 17 GLY H H 8.638 0.01 1 86 17 17 GLY HA2 H 4.249 0.01 1 87 17 17 GLY HA3 H 3.673 0.01 1 88 18 18 LYS H H 7.544 0.01 1 89 18 18 LYS HA H 4.254 0.01 1 90 18 18 LYS HB2 H 1.36 0.01 1 91 18 18 LYS HB3 H 1.36 0.01 1 92 18 18 LYS HD2 H 1.886 0.01 1 93 18 18 LYS HD3 H 1.886 0.01 1 94 18 18 LYS HG2 H 1.051 0.01 1 95 18 18 LYS HG3 H 1.051 0.01 1 96 19 19 ASN H H 7.79 0.01 1 97 19 19 ASN HA H 4.918 0.01 1 98 19 19 ASN HB2 H 3.008 0.01 2 99 19 19 ASN HB3 H 2.645 0.01 2 100 19 19 ASN HD21 H 7.391 0.01 2 101 19 19 ASN HD22 H 6.863 0.01 2 102 20 20 LEU H H 8.202 0.01 1 103 20 20 LEU HA H 4.845 0.01 1 104 20 20 LEU HB2 H 1.688 0.01 2 105 20 20 LEU HB3 H 1.535 0.01 2 106 20 20 LEU HD1 H 0.85 0.01 2 107 20 20 LEU HD2 H 0.734 0.01 2 108 20 20 LEU HG H 1.371 0.01 1 109 21 21 CYS H H 8.977 0.01 1 110 21 21 CYS HA H 6.111 0.01 1 111 21 21 CYS HB2 H 3.059 0.01 2 112 21 21 CYS HB3 H 2.924 0.01 2 113 22 22 TYR H H 8.86 0.01 1 114 22 22 TYR HA H 6.101 0.01 1 115 22 22 TYR HB2 H 3.097 0.01 2 116 22 22 TYR HB3 H 2.92 0.01 2 117 22 22 TYR HD1 H 6.582 0.01 1 118 22 22 TYR HD2 H 6.582 0.01 1 119 22 22 TYR HE1 H 6.713 0.01 1 120 22 22 TYR HE2 H 6.713 0.01 1 121 23 23 LYS H H 9.087 0.01 1 122 23 23 LYS HA H 4.935 0.01 1 123 23 23 LYS HB2 H 1.681 0.01 1 124 23 23 LYS HB3 H 1.681 0.01 1 125 23 23 LYS HD2 H 1.712 0.01 1 126 23 23 LYS HD3 H 1.712 0.01 1 127 23 23 LYS HG2 H 1.423 0.01 1 128 23 23 LYS HG3 H 1.423 0.01 1 129 24 24 MET H H 8.538 0.01 1 130 24 24 MET HA H 5.116 0.01 1 131 24 24 MET HB2 H 1.924 0.01 2 132 24 24 MET HB3 H 1.836 0.01 2 133 24 24 MET HG2 H 1.647 0.01 1 134 24 24 MET HG3 H 1.349 0.01 1 135 25 25 PHE H H 9.084 0.01 1 136 25 25 PHE HA H 4.966 0.01 1 137 25 25 PHE HB2 H 2.952 0.01 1 138 25 25 PHE HB3 H 2.952 0.01 1 139 25 25 PHE HD1 H 6.973 0.01 1 140 25 25 PHE HD2 H 6.973 0.01 1 141 25 25 PHE HE1 H 7.068 0.01 1 142 25 25 PHE HE2 H 7.068 0.01 1 143 25 25 PHE HZ H 7.242 0.01 1 144 26 26 MET H H 9.677 0.01 1 145 26 26 MET HA H 5.107 0.01 1 146 26 26 MET HB2 H 2.237 0.01 2 147 26 26 MET HB3 H 2.102 0.01 2 148 26 26 MET HG2 H 2.796 0.01 2 149 26 26 MET HG3 H 2.663 0.01 2 150 27 27 VAL H H 8.14 0.01 1 151 27 27 VAL HA H 3.637 0.01 1 152 27 27 VAL HB H 1.857 0.01 1 153 28 28 ALA H H 8.297 0.01 1 154 28 28 ALA HA H 4.136 0.01 1 155 28 28 ALA HB H 1.487 0.01 1 156 29 29 THR H H 7.463 0.01 1 157 29 29 THR HA H 4.67 0.01 1 158 29 29 THR HB H 4.382 0.01 1 159 29 29 THR HG2 H 0.903 0.01 1 160 31 31 LYS H H 8.138 0.01 1 161 31 31 LYS HA H 4.232 0.01 1 162 31 31 LYS HB2 H 1.807 0.01 2 163 31 31 LYS HB3 H 1.742 0.01 2 164 31 31 LYS HD2 H 1.476 0.01 2 165 31 31 LYS HD3 H 1.476 0.01 2 166 31 31 LYS HG2 H 1.627 0.01 1 167 31 31 LYS HG3 H 1.627 0.01 1 168 32 32 VAL H H 7.539 0.01 1 169 32 32 VAL HA H 4.764 0.01 1 170 32 32 VAL HB H 1.965 0.01 1 171 33 33 PRO HA H 4.382 0.01 1 172 33 33 PRO HB2 H 2.01 0.01 1 173 33 33 PRO HB3 H 1.689 0.01 1 174 33 33 PRO HD2 H 3.96 0.01 2 175 33 33 PRO HG2 H 1.639 0.01 1 176 33 33 PRO HG3 H 1.639 0.01 1 177 34 34 VAL H H 8.162 0.01 1 178 34 34 VAL HA H 4.398 0.01 1 179 34 34 VAL HB H 2.345 0.01 1 180 34 34 VAL HG1 H 1.026 0.01 2 181 34 34 VAL HG2 H 0.811 0.01 2 182 35 35 LYS H H 7.253 0.01 1 183 35 35 LYS HA H 4.474 0.01 1 184 35 35 LYS HB2 H 1.679 0.01 1 185 35 35 LYS HB3 H 1.531 0.01 1 186 35 35 LYS HD2 H 1.945 0.01 1 187 35 35 LYS HD3 H 1.945 0.01 1 188 35 35 LYS HG2 H 1.823 0.01 1 189 35 35 LYS HG3 H 1.823 0.01 1 190 36 36 ARG H H 8.375 0.01 1 191 36 36 ARG HA H 4.415 0.01 1 192 36 36 ARG HB2 H 1.819 0.01 2 193 36 36 ARG HB3 H 1.722 0.01 2 194 36 36 ARG HD2 H 3.064 0.01 2 195 36 36 ARG HG2 H 0.909 0.01 1 196 36 36 ARG HG3 H 0.909 0.01 1 197 37 37 GLY H H 6.322 0.01 1 198 37 37 GLY HA2 H 4.37 0.01 2 199 37 37 GLY HA3 H 3.73 0.01 2 200 38 38 CYS H H 9.338 0.01 1 201 38 38 CYS HA H 5.961 0.01 1 202 38 38 CYS HB2 H 3.578 0.01 2 203 38 38 CYS HB3 H 2.911 0.01 2 204 39 39 ILE H H 9.94 0.01 1 205 39 39 ILE HA H 4.474 0.01 1 206 39 39 ILE HB H 1.783 0.01 1 207 39 39 ILE HD1 H 0.483 0.01 1 208 39 39 ILE HG12 H 1.433 0.01 1 209 39 39 ILE HG13 H 1.367 0.01 1 210 39 39 ILE HG2 H 0.605 0.01 1 211 40 40 ASP H H 8.759 0.01 1 212 40 40 ASP HA H 4.854 0.01 1 213 40 40 ASP HB2 H 2.79 0.01 1 214 40 40 ASP HB3 H 2.774 0.01 1 215 41 41 VAL H H 7.682 0.01 1 216 41 41 VAL HA H 4.021 0.01 1 217 41 41 VAL HB H 1.718 0.01 1 218 41 41 VAL HG1 H 0.76 0.01 1 219 41 41 VAL HG2 H 0.76 0.01 1 220 42 42 CYS H H 8.759 0.01 1 221 42 42 CYS HA H 4.486 0.01 1 222 42 42 CYS HB2 H 3.088 0.01 2 223 42 42 CYS HB3 H 2.757 0.01 2 224 43 43 PRO HA H 4.075 0.01 1 225 43 43 PRO HB2 H 1.644 0.01 2 226 43 43 PRO HD2 H 3.891 0.01 2 227 43 43 PRO HD3 H 2.475 0.01 2 228 44 44 LYS H H 7.922 0.01 1 229 44 44 LYS HA H 4.227 0.01 1 230 44 44 LYS HB2 H 1.743 0.01 1 231 44 44 LYS HB3 H 1.743 0.01 1 232 44 44 LYS HD2 H 1.841 0.01 1 233 44 44 LYS HD3 H 1.841 0.01 1 234 44 44 LYS HG2 H 1.534 0.01 1 235 44 44 LYS HG3 H 1.534 0.01 1 236 45 45 SER H H 8.412 0.01 1 237 45 45 SER HA H 4.759 0.01 1 238 45 45 SER HB2 H 4.48 0.01 2 239 45 45 SER HB3 H 4.05 0.01 2 240 46 46 SER H H 9.264 0.01 1 241 46 46 SER HA H 4.961 0.01 1 242 46 46 SER HB2 H 4.36 0.01 2 243 47 47 LEU H H 8.247 0.01 1 244 47 47 LEU HA H 4.22 0.01 1 245 47 47 LEU HB2 H 1.747 0.01 1 246 47 47 LEU HB3 H 1.747 0.01 1 247 47 47 LEU HD1 H 0.974 0.01 1 248 47 47 LEU HD2 H 0.822 0.01 1 249 47 47 LEU HG H 1.637 0.01 1 250 48 48 LEU H H 8.123 0.01 1 251 48 48 LEU HA H 4.561 0.01 1 252 48 48 LEU HB2 H 1.784 0.01 1 253 48 48 LEU HB3 H 1.784 0.01 1 254 48 48 LEU HD1 H 0.967 0.01 2 255 48 48 LEU HD2 H 0.879 0.01 2 256 48 48 LEU HG H 1.627 0.01 2 257 49 49 VAL H H 7.41 0.01 1 258 49 49 VAL HA H 4.913 0.01 1 259 49 49 VAL HB H 1.87 0.01 1 260 49 49 VAL HG1 H 0.865 0.01 2 261 49 49 VAL HG2 H 0.767 0.01 2 262 50 50 LYS H H 8.69 0.01 1 263 50 50 LYS HA H 4.781 0.01 1 264 50 50 LYS HB2 H 1.377 0.01 1 265 50 50 LYS HB3 H 1.377 0.01 1 266 50 50 LYS HG2 H 1.182 0.01 2 267 50 50 LYS HG3 H 0.959 0.01 2 268 51 51 TYR H H 8.371 0.01 1 269 51 51 TYR HA H 5.328 0.01 1 270 51 51 TYR HB2 H 2.824 0.01 2 271 51 51 TYR HB3 H 2.649 0.01 2 272 51 51 TYR HD1 H 6.713 0.01 1 273 51 51 TYR HD2 H 6.713 0.01 1 274 51 51 TYR HE1 H 6.438 0.01 1 275 51 51 TYR HE2 H 6.438 0.01 1 276 52 52 VAL H H 8.884 0.01 1 277 52 52 VAL HA H 4.532 0.01 1 278 52 52 VAL HB H 2.068 0.01 1 279 52 52 VAL HG1 H 1.15 0.01 2 280 52 52 VAL HG2 H 1.067 0.01 2 281 53 53 CYS H H 9.302 0.01 1 282 53 53 CYS HA H 5.905 0.01 1 283 53 53 CYS HB2 H 3.774 0.01 2 284 53 53 CYS HB3 H 3.05 0.01 2 285 54 54 CYS H H 9.109 0.01 1 286 54 54 CYS HA H 5.098 0.01 1 287 54 54 CYS HB2 H 3.634 0.01 2 288 55 55 ASN H H 8.52 0.01 1 289 55 55 ASN HA H 5.147 0.01 1 290 55 55 ASN HB2 H 3.378 0.01 2 291 55 55 ASN HB3 H 2.633 0.01 2 292 55 55 ASN HD21 H 6.685 0.01 2 293 55 55 ASN HD22 H 7.435 0.01 2 294 56 56 THR H H 7.541 0.01 1 295 56 56 THR HA H 4.694 0.01 1 296 56 56 THR HG2 H 1.192 0.01 1 297 57 57 ASP H H 8.092 0.01 1 298 57 57 ASP HA H 4.82 0.01 1 299 57 57 ASP HB2 H 2.485 0.01 2 300 57 57 ASP HB3 H 2.249 0.01 2 301 58 58 ARG H H 9.599 0.01 1 302 58 58 ARG HA H 3.379 0.01 1 303 58 58 ARG HB3 H 1.363 0.01 2 304 58 58 ARG HD2 H 2.484 0.01 1 305 58 58 ARG HD3 H 2.155 0.01 1 306 58 58 ARG HG2 H 0.753 0.01 1 307 58 58 ARG HG3 H 0.753 0.01 1 308 59 59 CYS H H 7.574 0.01 1 309 59 59 CYS HA H 4.428 0.01 1 310 59 59 CYS HB2 H 3.638 0.01 1 311 59 59 CYS HB3 H 3.338 0.01 1 312 60 60 ASN H H 9.02 0.01 1 313 60 60 ASN HA H 4.337 0.01 1 314 60 60 ASN HB2 H 2.631 0.01 2 315 60 60 ASN HB3 H 2.271 0.01 2 316 60 60 ASN HD21 H 7.556 0.01 2 317 60 60 ASN HD22 H 7.556 0.01 2 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $CTX_A3__in_DPC_micelle stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cardiotoxin A3' _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 1 LEU HA H 4.187 0.01 1 2 1 1 LEU HB2 H 1.686 0.01 1 3 1 1 LEU HB3 H 1.686 0.01 1 4 1 1 LEU HD1 H 0.817 0.01 2 5 1 1 LEU HD2 H 0.763 0.01 2 6 2 2 LYS H H 8.574 0.01 1 7 2 2 LYS HA H 5.497 0.01 1 8 2 2 LYS HB2 H 1.401 0.01 1 9 2 2 LYS HB3 H 1.401 0.01 1 10 2 2 LYS HD2 H 1.524 0.01 1 11 2 2 LYS HD3 H 1.524 0.01 1 12 3 3 CYS H H 8.803 0.01 1 13 3 3 CYS HA H 5.136 0.01 1 14 3 3 CYS HB2 H 2.874 0.01 2 15 3 3 CYS HB3 H 2.433 0.01 2 16 4 4 ASN H H 9.797 0.01 1 17 4 4 ASN HA H 5.037 0.01 1 18 4 4 ASN HB2 H 2.7 0.01 2 19 4 4 ASN HB3 H 2.291 0.01 2 20 4 4 ASN HD21 H 7.605 0.01 2 21 4 4 ASN HD22 H 6.475 0.01 2 22 5 5 LYS H H 7.897 0.01 1 23 5 5 LYS HA H 4.245 0.01 1 24 5 5 LYS HD2 H 2.223 0.01 1 25 5 5 LYS HD3 H 2.223 0.01 1 26 5 5 LYS HE2 H 3.614 0.01 1 27 5 5 LYS HE3 H 3.614 0.01 1 28 5 5 LYS HG3 H 1.269 0.01 2 29 6 6 LEU H H 8.199 0.01 1 30 6 6 LEU HA H 3.623 0.01 1 31 6 6 LEU HB2 H 1.658 0.01 2 32 6 6 LEU HB3 H 1.533 0.01 2 33 6 6 LEU HD1 H 1.004 0.01 1 34 6 6 LEU HD2 H 0.827 0.01 1 35 6 6 LEU HG H 1.832 0.01 1 36 7 7 VAL H H 7.317 0.01 1 37 7 7 VAL HA H 4.508 0.01 1 38 7 7 VAL HB H 2.362 0.01 1 39 7 7 VAL HG1 H 1.065 0.01 1 40 7 7 VAL HG2 H 1.065 0.01 1 41 9 9 LEU H H 6.126 0.01 1 42 9 9 LEU HA H 4.073 0.01 1 43 9 9 LEU HB2 H 1.099 0.01 1 44 9 9 LEU HB3 H 1.013 0.01 1 45 9 9 LEU HD1 H 0.763 0.01 2 46 9 9 LEU HD2 H 0.763 0.01 2 47 9 9 LEU HG H 1.354 0.01 1 48 10 10 PHE H H 8.085 0.01 1 49 10 10 PHE HA H 4.902 0.01 1 50 10 10 PHE HB2 H 3.334 0.01 2 51 10 10 PHE HB3 H 2.805 0.01 2 52 10 10 PHE HD1 H 7.206 0.01 1 53 10 10 PHE HD2 H 7.206 0.01 1 54 10 10 PHE HE1 H 7.346 0.01 1 55 10 10 PHE HE2 H 7.346 0.01 1 56 10 10 PHE HZ H 7.117 0.01 1 57 11 11 TYR H H 8.22 0.01 1 58 11 11 TYR HA H 5.429 0.01 1 59 11 11 TYR HB2 H 2.925 0.01 2 60 11 11 TYR HB3 H 2.688 0.01 2 61 11 11 TYR HD1 H 6.712 0.01 1 62 11 11 TYR HD2 H 6.712 0.01 1 63 11 11 TYR HE1 H 6.801 0.01 1 64 11 11 TYR HE2 H 6.801 0.01 1 65 12 12 LYS H H 9.087 0.01 1 66 12 12 LYS HA H 4.877 0.01 1 67 12 12 LYS HB2 H 1.683 0.01 1 68 12 12 LYS HB3 H 1.683 0.01 1 69 12 12 LYS HD2 H 1.904 0.01 1 70 12 12 LYS HD3 H 1.904 0.01 1 71 12 12 LYS HG2 H 1.402 0.01 2 72 12 12 LYS HG3 H 1.17 0.01 2 73 13 13 THR H H 8.747 0.01 1 74 13 13 THR HA H 4.877 0.01 1 75 13 13 THR HB H 4.067 0.01 1 76 13 13 THR HG2 H 1.427 0.01 1 77 14 14 CYS H H 9.092 0.01 1 78 14 14 CYS HA H 4.983 0.01 1 79 14 14 CYS HB2 H 3.493 0.01 2 80 14 14 CYS HB3 H 2.65 0.01 2 81 15 15 PRO HA H 4.586 0.01 1 82 15 15 PRO HB2 H 2.409 0.01 2 83 15 15 PRO HG2 H 1.972 0.01 2 84 16 16 ALA H H 8.329 0.01 1 85 16 16 ALA HA H 4.104 0.01 1 86 16 16 ALA HB H 1.375 0.01 1 87 17 17 GLY H H 8.645 0.01 1 88 17 17 GLY HA2 H 4.26 0.01 2 89 17 17 GLY HA3 H 3.673 0.01 2 90 18 18 LYS H H 7.553 0.01 1 91 18 18 LYS HA H 4.256 0.01 1 92 18 18 LYS HB2 H 1.372 0.01 1 93 18 18 LYS HB3 H 1.372 0.01 1 94 18 18 LYS HD2 H 1.906 0.01 1 95 18 18 LYS HD3 H 1.906 0.01 1 96 18 18 LYS HE2 H 2.953 0.01 1 97 18 18 LYS HE3 H 2.953 0.01 1 98 18 18 LYS HG2 H 1.051 0.01 1 99 18 18 LYS HG3 H 1.051 0.01 1 100 19 19 ASN H H 7.796 0.01 1 101 19 19 ASN HA H 4.928 0.01 1 102 19 19 ASN HB2 H 3.015 0.01 2 103 19 19 ASN HB3 H 2.654 0.01 2 104 19 19 ASN HD21 H 7.397 0.01 2 105 19 19 ASN HD22 H 6.878 0.01 2 106 20 20 LEU H H 8.207 0.01 1 107 20 20 LEU HA H 4.843 0.01 1 108 20 20 LEU HB2 H 1.681 0.01 2 109 20 20 LEU HB3 H 1.532 0.01 2 110 20 20 LEU HD1 H 0.851 0.01 2 111 20 20 LEU HD2 H 0.745 0.01 2 112 20 20 LEU HG H 1.384 0.01 1 113 21 21 CYS H H 8.977 0.01 1 114 21 21 CYS HA H 6.117 0.01 1 115 21 21 CYS HB2 H 3.064 0.01 2 116 21 21 CYS HB3 H 2.924 0.01 2 117 22 22 TYR H H 8.869 0.01 1 118 22 22 TYR HA H 6.11 0.01 1 119 22 22 TYR HB2 H 3.087 0.01 2 120 22 22 TYR HB3 H 2.928 0.01 2 121 22 22 TYR HD1 H 6.606 0.01 1 122 22 22 TYR HD2 H 6.606 0.01 1 123 22 22 TYR HE1 H 6.711 0.01 1 124 22 22 TYR HE2 H 6.711 0.01 1 125 23 23 LYS H H 9.09 0.01 1 126 23 23 LYS HA H 4.961 0.01 1 127 23 23 LYS HB2 H 1.681 0.01 1 128 23 23 LYS HB3 H 1.681 0.01 1 129 23 23 LYS HD2 H 1.712 0.01 1 130 23 23 LYS HD3 H 1.712 0.01 1 131 23 23 LYS HG2 H 1.51 0.01 1 132 23 23 LYS HG3 H 1.51 0.01 1 133 24 24 MET H H 8.568 0.01 1 134 24 24 MET HA H 5.175 0.01 1 135 24 24 MET HB2 H 1.946 0.01 2 136 24 24 MET HB3 H 1.845 0.01 2 137 24 24 MET HG2 H 1.656 0.01 1 138 24 24 MET HG3 H 1.392 0.01 1 139 25 25 PHE H H 9.084 0.01 1 140 25 25 PHE HA H 4.996 0.01 1 141 25 25 PHE HB2 H 2.955 0.01 1 142 25 25 PHE HB3 H 2.955 0.01 1 143 25 25 PHE HD1 H 6.964 0.01 1 144 25 25 PHE HD2 H 6.964 0.01 1 145 25 25 PHE HE1 H 7.087 0.01 1 146 25 25 PHE HE2 H 7.087 0.01 1 147 25 25 PHE HZ H 7.243 0.01 1 148 26 26 MET H H 9.67 0.01 1 149 26 26 MET HA H 5.168 0.01 1 150 26 26 MET HB2 H 2.21 0.01 2 151 26 26 MET HB3 H 2.104 0.01 2 152 26 26 MET HG2 H 2.866 0.01 2 153 26 26 MET HG3 H 2.702 0.01 2 154 27 27 VAL H H 8.212 0.01 1 155 27 27 VAL HA H 3.716 0.01 1 156 27 27 VAL HB H 1.846 0.01 1 157 28 28 ALA H H 8.34 0.01 1 158 28 28 ALA HA H 4.135 0.01 1 159 28 28 ALA HB H 1.48 0.01 1 160 29 29 THR H H 7.48 0.01 1 161 29 29 THR HA H 4.651 0.01 1 162 29 29 THR HB H 4.258 0.01 1 163 29 29 THR HG2 H 0.917 0.01 1 164 30 30 PRO HA H 4.266 0.01 1 165 31 31 LYS H H 8.137 0.01 1 166 31 31 LYS HA H 4.193 0.01 1 167 31 31 LYS HB2 H 1.807 0.01 2 168 31 31 LYS HB3 H 1.746 0.01 2 169 31 31 LYS HD2 H 1.476 0.01 2 170 31 31 LYS HD3 H 1.476 0.01 2 171 31 31 LYS HG2 H 1.611 0.01 1 172 31 31 LYS HG3 H 1.611 0.01 1 173 32 32 VAL H H 7.539 0.01 1 174 32 32 VAL HA H 4.692 0.01 1 175 32 32 VAL HB H 1.965 0.01 1 176 33 33 PRO HA H 4.344 0.01 1 177 33 33 PRO HB2 H 1.965 0.01 2 178 33 33 PRO HB3 H 1.701 0.01 2 179 33 33 PRO HD2 H 3.949 0.01 2 180 33 33 PRO HG2 H 1.64 0.01 1 181 33 33 PRO HG3 H 1.64 0.01 1 182 34 34 VAL H H 8.183 0.01 1 183 34 34 VAL HA H 4.421 0.01 1 184 34 34 VAL HB H 2.338 0.01 1 185 34 34 VAL HG1 H 1.002 0.01 2 186 34 34 VAL HG2 H 0.825 0.01 2 187 35 35 LYS H H 7.273 0.01 1 188 35 35 LYS HA H 4.463 0.01 1 189 35 35 LYS HB2 H 1.679 0.01 2 190 35 35 LYS HB3 H 1.551 0.01 2 191 35 35 LYS HD2 H 1.946 0.01 1 192 35 35 LYS HD3 H 1.946 0.01 1 193 35 35 LYS HE2 H 2.975 0.01 1 194 35 35 LYS HE3 H 2.975 0.01 1 195 35 35 LYS HG2 H 1.839 0.01 1 196 35 35 LYS HG3 H 1.839 0.01 1 197 36 36 ARG H H 8.375 0.01 1 198 36 36 ARG HA H 4.423 0.01 1 199 36 36 ARG HB2 H 1.835 0.01 2 200 36 36 ARG HB3 H 1.73 0.01 2 201 36 36 ARG HD2 H 3.057 0.01 2 202 36 36 ARG HG2 H 0.922 0.01 1 203 36 36 ARG HG3 H 0.922 0.01 1 204 37 37 GLY H H 6.339 0.01 1 205 37 37 GLY HA2 H 4.304 0.01 2 206 37 37 GLY HA3 H 3.75 0.01 2 207 38 38 CYS H H 8.975 0.01 1 208 38 38 CYS HA H 5.955 0.01 1 209 38 38 CYS HB2 H 3.514 0.01 2 210 38 38 CYS HB3 H 2.92 0.01 2 211 39 39 ILE H H 9.897 0.01 1 212 39 39 ILE HA H 4.464 0.01 1 213 39 39 ILE HB H 1.785 0.01 1 214 39 39 ILE HD1 H 0.476 0.01 1 215 39 39 ILE HG12 H 1.439 0.01 1 216 39 39 ILE HG13 H 1.361 0.01 1 217 39 39 ILE HG2 H 0.602 0.01 1 218 40 40 ASP H H 8.756 0.01 1 219 40 40 ASP HA H 4.871 0.01 1 220 40 40 ASP HB2 H 2.779 0.01 1 221 40 40 ASP HB3 H 2.768 0.01 1 222 41 41 VAL H H 7.685 0.01 1 223 41 41 VAL HA H 4.027 0.01 1 224 41 41 VAL HB H 1.726 0.01 1 225 41 41 VAL HG1 H 0.761 0.01 1 226 41 41 VAL HG2 H 0.761 0.01 1 227 42 42 CYS H H 8.764 0.01 1 228 42 42 CYS HA H 4.466 0.01 1 229 42 42 CYS HB2 H 3.086 0.01 2 230 42 42 CYS HB3 H 2.762 0.01 2 231 43 43 PRO HA H 4.074 0.01 1 232 43 43 PRO HB2 H 1.67 0.01 2 233 43 43 PRO HD2 H 3.889 0.01 2 234 43 43 PRO HD3 H 2.499 0.01 2 235 44 44 LYS H H 7.918 0.01 1 236 44 44 LYS HA H 4.227 0.01 1 237 44 44 LYS HB2 H 1.736 0.01 1 238 44 44 LYS HB3 H 1.736 0.01 1 239 44 44 LYS HD2 H 1.838 0.01 1 240 44 44 LYS HD3 H 1.838 0.01 1 241 44 44 LYS HG2 H 1.552 0.01 1 242 44 44 LYS HG3 H 1.552 0.01 1 243 45 45 SER H H 8.404 0.01 1 244 45 45 SER HA H 4.763 0.01 1 245 45 45 SER HB2 H 4.48 0.01 2 246 45 45 SER HB3 H 4.044 0.01 2 247 46 46 SER H H 9.259 0.01 1 248 46 46 SER HA H 4.939 0.01 1 249 46 46 SER HB2 H 4.347 0.01 2 250 47 47 LEU H H 8.338 0.01 1 251 47 47 LEU HA H 4.267 0.01 1 252 47 47 LEU HB2 H 1.767 0.01 1 253 47 47 LEU HB3 H 1.767 0.01 1 254 47 47 LEU HD1 H 0.983 0.01 1 255 47 47 LEU HD2 H 0.919 0.01 1 256 47 47 LEU HG H 1.643 0.01 1 257 48 48 LEU H H 8.132 0.01 1 258 48 48 LEU HA H 4.505 0.01 1 259 48 48 LEU HB2 H 1.756 0.01 1 260 48 48 LEU HB3 H 1.756 0.01 1 261 48 48 LEU HD1 H 0.991 0.01 2 262 48 48 LEU HD2 H 0.89 0.01 2 263 48 48 LEU HG H 1.611 0.01 1 264 49 49 VAL H H 7.372 0.01 1 265 49 49 VAL HA H 4.902 0.01 1 266 49 49 VAL HB H 1.884 0.01 1 267 49 49 VAL HG1 H 0.859 0.01 2 268 49 49 VAL HG2 H 0.749 0.01 2 269 50 50 LYS H H 8.621 0.01 1 270 50 50 LYS HA H 4.758 0.01 1 271 50 50 LYS HB2 H 1.377 0.01 1 272 50 50 LYS HB3 H 1.377 0.01 1 273 50 50 LYS HG2 H 1.167 0.01 2 274 50 50 LYS HG3 H 1.014 0.01 2 275 51 51 TYR H H 8.276 0.01 1 276 51 51 TYR HA H 5.341 0.01 1 277 51 51 TYR HB2 H 2.812 0.01 2 278 51 51 TYR HB3 H 2.636 0.01 2 279 51 51 TYR HD1 H 6.711 0.01 1 280 51 51 TYR HD2 H 6.711 0.01 1 281 51 51 TYR HE1 H 6.454 0.01 1 282 51 51 TYR HE2 H 6.454 0.01 1 283 52 52 VAL H H 8.868 0.01 1 284 52 52 VAL HA H 4.534 0.01 1 285 52 52 VAL HB H 2.068 0.01 1 286 52 52 VAL HG1 H 1.161 0.01 2 287 52 52 VAL HG2 H 1.074 0.01 2 288 53 53 CYS H H 9.276 0.01 1 289 53 53 CYS HA H 5.908 0.01 1 290 53 53 CYS HB2 H 3.774 0.01 2 291 53 53 CYS HB3 H 3.056 0.01 2 292 54 54 CYS H H 9.116 0.01 1 293 54 54 CYS HA H 5.097 0.01 1 294 54 54 CYS HB2 H 3.641 0.01 2 295 55 55 ASN H H 8.526 0.01 1 296 55 55 ASN HA H 5.152 0.01 1 297 55 55 ASN HB2 H 3.394 0.01 2 298 55 55 ASN HB3 H 2.642 0.01 2 299 55 55 ASN HD21 H 6.691 0.01 2 300 55 55 ASN HD22 H 7.439 0.01 2 301 56 56 THR H H 7.543 0.01 1 302 56 56 THR HA H 4.691 0.01 1 303 56 56 THR HG2 H 1.195 0.01 1 304 57 57 ASP H H 8.098 0.01 1 305 57 57 ASP HA H 4.82 0.01 1 306 57 57 ASP HB2 H 2.492 0.01 2 307 57 57 ASP HB3 H 2.256 0.01 2 308 58 58 ARG H H 9.61 0.01 1 309 58 58 ARG HA H 3.387 0.01 1 310 58 58 ARG HB3 H 1.348 0.01 2 311 58 58 ARG HD2 H 2.492 0.01 1 312 58 58 ARG HD3 H 2.158 0.01 1 313 58 58 ARG HG2 H 0.764 0.01 1 314 58 58 ARG HG3 H 0.764 0.01 1 315 59 59 CYS H H 7.574 0.01 1 316 59 59 CYS HA H 4.427 0.01 1 317 59 59 CYS HB2 H 3.627 0.01 2 318 59 59 CYS HB3 H 3.338 0.01 2 319 60 60 ASN H H 9.041 0.01 1 320 60 60 ASN HA H 4.343 0.01 1 321 60 60 ASN HB2 H 2.631 0.01 2 322 60 60 ASN HB3 H 2.29 0.01 2 323 60 60 ASN HD21 H 7.595 0.01 2 324 60 60 ASN HD22 H 7.595 0.01 2 stop_ save_