data_4966 #Corrected using PDB structure: 1H0JB # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 38 C HA 5.93 5.13 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 2.23 N/A N/A N/A -0.05 # #bmr4966.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4966.str file): #HA CA CB CO N HN #N/A +2.23 N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.25 N/A N/A N/A +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.890 0.939 N/A N/A N/A 0.725 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.162 0.927 N/A N/A N/A 0.364 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C Chemical Shift Assignments for Cardiotoxin A3 from Naja Atra at Neutral pH ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sue Shih-Che . . 2 Wu Wen-guey . . stop_ _BMRB_accession_number 4966 _BMRB_flat_file_name bmr4966.str _Entry_type new _Submission_date 2001-03-06 _Accession_date 2001-03-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 366 '13C chemical shifts' 59 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Dynamic Characterization of the Water binding loop in the P-type Cardiotoxin: Implicatoin for the Role of Bound Water ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sue Shih-Che . . 2 Jarrell Harold C. . 3 Brisson Jean-Robert . . 4 Wu Wen-guey . . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? _Details ; This paper describes a comprehensive NMR analysis of the structure and dynamics of P-type cardiotoxin and its bound water by using triple-quantum 17O NMR, NOE/ROE 2D NMR, and 13C T1 relaxation. ; loop_ _Keyword "Cardiotoxin" "bound water molecule" "water binding loop" "order parameter" "13C relaxation" "triple-quantum filtered" "17O NMR" "residence time" stop_ save_ ################################## # Molecular system description # ################################## save_system_CTX_A3 _Saveframe_category molecular_system _Mol_system_name "Cardiotoxin A3" _Abbreviation_common "CTX A3" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "cardiotoxin A3" $CTX_A3 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function hemolysis "depolarization of muscular cell" "membrane binding protein" "heparin binding protien" "protein with one bound water" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1I02 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_CTX_A3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Cardiotoxin A3" _Name_variant . _Abbreviation_common "CTX A3" _Molecular_mass 6741 _Mol_thiol_state 'all disulfide bound' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-17 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 "A Chain A, Structural Basis Of TheMembrane-Induced Cardiotoxin A3 Oligomerization" 100.00 60 100 100 2e-31 PDB 1I02 "A Chain A, Nmr Structure Of Ctx A3 AtNeutral Ph (20 Structures)" 100.00 60 100 100 2e-31 PDB 2CRS "Cardiotoxin Iii (Nmr, 13 Structures)" 100.00 60 100 100 2e-31 PDB 2CRT "Cardiotoxin Iii (Nmr, Minimized AverageStructure)" 100.00 60 100 100 2e-31 EMBL CAA07686.1 "cardiotoxin 3 precursor protein [Najaatra]" 74.07 81 100 100 2e-31 EMBL CAB42055.1 "cardiotoxin-3 [Naja atra]" 74.07 81 100 100 2e-31 EMBL CAA90963.1 "cardiotoxin 3 [Naja naja]" 74.07 81 98 98 5e-30 EMBL CAB42053.1 "cardiotoxin-31 [Naja atra]" 74.07 81 98 100 5e-31 GenBank AAA49386.1 cardiotoxin 74.07 81 100 100 2e-31 GenBank AAB01541.1 "cardiotoxin III" 74.07 81 100 100 2e-31 GenBank AAB18382.1 "cardiotoxin 3' [Naja atra]" 74.07 81 100 100 2e-31 GenBank AAC27688.1 "cardiotoxin-3 [Naja sputatrix]" 74.07 81 100 100 2e-31 GenBank AAC61314.1 "cardiotoxin 3 precursor [Najasputatrix]" 74.07 81 100 100 2e-31 PIR JK0222 "cytotoxin 10 - monocled cobra" 100.00 60 100 100 2e-31 PIR A44335 "cardiotoxin - Malayan spitting cobra" 74.07 81 100 100 2e-31 PIR H3NJ3F "cytotoxin 3 precursor [validated] -Chinese cobra" 74.07 81 100 100 2e-31 PRF 0406231A toxin,cardio 100.00 60 100 100 2e-31 PRF 2207174B cardiotoxin:ISOTYPE=III 74.07 81 98 98 5e-30 SWISS-PROT P60301 "CTX3_NAJAT Cytotoxin 3 precursor(Cardiotoxin 3) (CTX-3) (Cardiotoxin analog III) (CTXIII)" 74.07 81 100 100 2e-31 SWISS-PROT P60302 "CTX3_NAJSP Cardiotoxin 3 precursor (CTX-3)(Ctx3)" 74.07 81 100 100 2e-31 SWISS-PROT P60303 "CTX4_NAJKA Cytotoxin IV precursor" 74.07 81 100 100 2e-31 SWISS-PROT Q02454 "CTX_NAJSP Cardiotoxin precursor" 74.07 81 100 100 2e-31 SWISS-PROT Q98959 "CX3A_NAJAT Cardiotoxin 3a precursor(Cardiotoxin-31) (Ctx-31)" 74.07 81 98 100 5e-31 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "cardiotoxin A3" 3 CYS SG "cardiotoxin A3" 21 CYS SG single disulfide "cardiotoxin A3" 14 CYS SG "cardiotoxin A3" 38 CYS SG single disulfide "cardiotoxin A3" 42 CYS SG "cardiotoxin A3" 53 CYS SG single disulfide "cardiotoxin A3" 54 CYS SG "cardiotoxin A3" 59 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 _Secretion _Details $CTX_A3 "Taiwan cobra" 8656 Eukaryota Metazoa cobra "naja atra" venom ; Cobra Venom were purchased from Sigma. Further purification by open column and HPLC was proceeded to get pure cardiotoxin A3 compound. ; 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 _Details $CTX_A3 'purified from the natural source' . . . . . "purified from cobra venom" stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10mM phosphate buffer was added to maintain the pH value at 6.0. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CTX_A3 5 mM . "phosphate buffer" 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.01 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; COSY NOESY TOCSY HSQC ; save_ ####################### # Sample conditions # ####################### save_CTX_A3_condition _Saveframe_category sample_conditions _Details ; There is no indication of protein aggregation or degradation as judged by the 1H NMR spectral quailty during the experimental (25C, up to week) and storage time (4C, up to months). The assignments of 13C have been collected from the natural abundance nucleii. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.96 0.05 n/a temperature 300 0.5 K 'ionic strength' 0.03 0.005 M pressure 1.013 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; The chemical Shift of Cardiotoxin A3 at pH 3.0 have been determinted in 1994. But it was later demonstrated that the assignments were based on at least 9 wrongly assigned signals out of the 60 amino acid residues. The correct assignment of all proton resonance were achieved now at pH 6.0 and 27C. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $CTX_A3_condition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "cardiotoxin A3" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 LEU HA H 4.17 0.01 1 2 1 LEU HB2 H 1.59 0.01 1 3 1 LEU HB3 H 1.54 0.01 1 4 1 LEU HG H 1.58 0.01 1 5 1 LEU HD1 H 0.84 0.01 2 6 1 LEU HD2 H 0.78 0.01 2 7 1 LEU CA C 54.49 0.15 1 8 2 LYS H H 8.64 0.01 1 9 2 LYS HA H 5.48 0.01 1 10 2 LYS HB2 H 1.42 0.01 1 11 2 LYS HB3 H 1.42 0.01 1 12 2 LYS HG2 H 1.25 0.01 1 13 2 LYS HG3 H 1.25 0.01 1 14 2 LYS HE2 H 2.86 0.01 1 15 2 LYS HE3 H 2.86 0.01 1 16 2 LYS CA C 54.10 0.15 1 17 3 CYS H H 8.86 0.01 1 18 3 CYS HA H 5.16 0.01 1 19 3 CYS HB2 H 2.87 0.01 2 20 3 CYS HB3 H 2.47 0.01 2 21 3 CYS CA C 51.72 0.15 1 22 4 ASN H H 9.68 0.01 1 23 4 ASN HA H 5.08 0.01 1 24 4 ASN HB2 H 2.77 0.01 2 25 4 ASN HB3 H 2.33 0.01 2 26 4 ASN HD21 H 7.71 0.01 2 27 4 ASN HD22 H 6.56 0.01 2 28 4 ASN CA C 54.45 0.15 1 29 5 LYS H H 8.01 0.01 1 30 5 LYS HA H 4.27 0.01 1 31 5 LYS HB2 H 1.62 0.01 1 32 5 LYS HB3 H 1.62 0.01 1 33 5 LYS HG2 H 1.40 0.01 2 34 5 LYS HG3 H 1.26 0.01 2 35 5 LYS HD2 H 2.21 0.01 1 36 5 LYS HD3 H 2.21 0.01 1 37 5 LYS HE2 H 2.92 0.01 1 38 5 LYS HE3 H 2.92 0.01 1 39 5 LYS CA C 55.06 0.15 1 40 6 LEU H H 8.34 0.01 1 41 6 LEU HA H 3.68 0.01 1 42 6 LEU HB2 H 1.67 0.01 2 43 6 LEU HB3 H 1.60 0.01 2 44 6 LEU HG H 1.83 0.01 1 45 6 LEU HD1 H 0.88 0.01 1 46 6 LEU HD2 H 0.72 0.01 1 47 6 LEU CA C 59.10 0.15 1 48 7 VAL H H 7.65 0.01 1 49 7 VAL HA H 4.42 0.01 1 50 7 VAL HB H 2.28 0.01 1 51 7 VAL HG1 H 1.05 0.01 1 52 7 VAL HG2 H 1.05 0.01 1 53 7 VAL CA C 59.71 0.15 1 54 8 PRO HA H 4.54 0.01 1 55 8 PRO HB2 H 2.17 0.01 2 56 8 PRO HB3 H 1.98 0.01 2 57 8 PRO HG2 H 1.84 0.01 1 58 8 PRO HG3 H 1.84 0.01 1 59 8 PRO HD2 H 4.05 0.01 2 60 8 PRO HD3 H 3.85 0.01 2 61 8 PRO CA C 65.59 0.15 1 62 9 LEU H H 6.62 0.01 1 63 9 LEU HA H 3.96 0.01 1 64 9 LEU HB2 H 1.03 0.01 1 65 9 LEU HB3 H 1.03 0.01 1 66 9 LEU HG H 1.33 0.01 1 67 9 LEU HD1 H 0.76 0.01 2 68 9 LEU HD2 H 0.72 0.01 2 69 9 LEU CA C 56.32 0.15 1 70 10 PHE H H 8.14 0.01 1 71 10 PHE HA H 4.86 0.01 1 72 10 PHE HB2 H 3.23 0.01 2 73 10 PHE HB3 H 2.86 0.01 2 74 10 PHE HD1 H 7.29 0.01 1 75 10 PHE HD2 H 7.29 0.01 1 76 10 PHE HE1 H 7.35 0.01 1 77 10 PHE HE2 H 7.35 0.01 1 78 10 PHE HZ H 7.32 0.01 1 79 10 PHE CA C 55.69 0.15 1 80 11 TYR H H 8.21 0.01 1 81 11 TYR HA H 5.44 0.01 1 82 11 TYR HB2 H 2.93 0.01 2 83 11 TYR HB3 H 2.69 0.01 2 84 11 TYR HD1 H 6.75 0.01 1 85 11 TYR HD2 H 6.75 0.01 1 86 11 TYR HE1 H 6.81 0.01 1 87 11 TYR HE2 H 6.81 0.01 1 88 11 TYR CA C 55.54 0.15 1 89 12 LYS H H 9.09 0.01 1 90 12 LYS HA H 4.83 0.01 1 91 12 LYS HB2 H 1.71 0.01 1 92 12 LYS HB3 H 1.71 0.01 1 93 12 LYS HG2 H 1.38 0.01 2 94 12 LYS HG3 H 1.20 0.01 2 95 12 LYS HD2 H 1.86 0.01 1 96 12 LYS HD3 H 1.86 0.01 1 97 12 LYS CA C 53.78 0.15 1 98 13 THR H H 8.87 0.01 1 99 13 THR HA H 4.71 0.01 1 100 13 THR HB H 4.07 0.01 1 101 13 THR HG2 H 1.28 0.01 1 102 13 THR CA C 62.95 0.15 1 103 14 CYS H H 9.18 0.01 1 104 14 CYS HA H 5.00 0.01 1 105 14 CYS HB2 H 3.55 0.01 2 106 14 CYS HB3 H 2.83 0.01 2 107 14 CYS CA C 51.78 0.15 1 108 15 PRO HA H 4.63 0.01 1 109 15 PRO HB2 H 2.42 0.01 2 110 15 PRO HB3 H 2.19 0.01 2 111 15 PRO HG2 H 1.98 0.01 2 112 15 PRO HG3 H 1.90 0.01 2 113 15 PRO HD2 H 3.46 0.01 2 114 15 PRO HD3 H 4.11 0.01 2 115 15 PRO CA C 62.15 0.15 1 116 16 ALA H H 8.47 0.01 1 117 16 ALA HA H 4.12 0.01 1 118 16 ALA HB H 1.38 0.01 1 119 16 ALA CA C 53.70 0.15 1 120 17 GLY H H 8.80 0.01 1 121 17 GLY HA2 H 4.27 0.01 2 122 17 GLY HA3 H 3.67 0.01 2 123 17 GLY CA C 44.81 0.15 1 124 18 LYS H H 7.59 0.01 1 125 18 LYS HA H 4.29 0.01 1 126 18 LYS HB2 H 1.38 0.01 1 127 18 LYS HB3 H 1.38 0.01 1 128 18 LYS HG2 H 1.06 0.01 1 129 18 LYS HG3 H 1.06 0.01 1 130 18 LYS HD2 H 1.92 0.01 1 131 18 LYS HD3 H 1.92 0.01 1 132 18 LYS HE2 H 2.96 0.01 1 133 18 LYS HE3 H 2.96 0.01 1 134 18 LYS CA C 55.64 0.15 1 135 19 ASN H H 7.95 0.01 1 136 19 ASN HA H 4.96 0.01 1 137 19 ASN HB2 H 3.03 0.01 2 138 19 ASN HB3 H 2.65 0.01 2 139 19 ASN HD21 H 7.52 0.01 2 140 19 ASN HD22 H 6.99 0.01 2 141 19 ASN CA C 52.94 0.15 1 142 20 LEU H H 8.22 0.01 1 143 20 LEU HA H 4.85 0.01 1 144 20 LEU HB2 H 1.71 0.01 2 145 20 LEU HB3 H 1.53 0.01 2 146 20 LEU HG H 1.38 0.01 1 147 20 LEU HD1 H 0.88 0.01 2 148 20 LEU HD2 H 0.74 0.01 2 149 21 CYS H H 9.05 0.01 1 150 21 CYS HA H 6.13 0.01 1 151 21 CYS HB2 H 3.05 0.01 2 152 21 CYS HB3 H 2.98 0.01 2 153 21 CYS CA C 51.74 0.15 1 154 22 TYR H H 8.96 0.01 1 155 22 TYR HA H 6.10 0.01 1 156 22 TYR HB2 H 3.11 0.01 2 157 22 TYR HB3 H 2.95 0.01 2 158 22 TYR HD1 H 6.62 0.01 1 159 22 TYR HD2 H 6.62 0.01 1 160 22 TYR HE1 H 6.73 0.01 1 161 22 TYR HE2 H 6.73 0.01 1 162 22 TYR CA C 56.06 0.15 1 163 23 LYS H H 9.08 0.01 1 164 23 LYS HA H 4.95 0.01 1 165 23 LYS HB2 H 1.71 0.01 1 166 23 LYS HB3 H 1.71 0.01 1 167 23 LYS HG2 H 1.51 0.01 1 168 23 LYS HG3 H 1.51 0.01 1 169 23 LYS HD2 H 1.85 0.01 1 170 23 LYS HD3 H 1.85 0.01 1 171 23 LYS CA C 55.21 0.15 1 172 24 MET H H 8.46 0.01 1 173 24 MET HA H 5.23 0.01 1 174 24 MET HB2 H 1.80 0.01 2 175 24 MET HB3 H 1.62 0.01 2 176 24 MET HG2 H 1.35 0.01 1 177 24 MET HG3 H 1.35 0.01 1 178 24 MET CA C 53.55 0.15 1 179 25 PHE H H 9.10 0.01 1 180 25 PHE HA H 4.94 0.01 1 181 25 PHE HB2 H 2.90 0.01 1 182 25 PHE HB3 H 2.90 0.01 1 183 25 PHE HD1 H 6.91 0.01 1 184 25 PHE HD2 H 6.91 0.01 1 185 25 PHE HE1 H 7.11 0.01 1 186 25 PHE HE2 H 7.11 0.01 1 187 25 PHE HZ H 7.24 0.01 1 188 25 PHE CA C 55.80 0.15 1 189 26 MET H H 9.43 0.01 1 190 26 MET HA H 5.11 0.01 1 191 26 MET HB2 H 2.27 0.01 2 192 26 MET HB3 H 2.13 0.01 2 193 26 MET HG2 H 2.84 0.01 2 194 26 MET HG3 H 2.62 0.01 2 195 26 MET CA C 53.61 0.15 1 196 27 VAL H H 8.15 0.01 1 197 27 VAL HA H 3.55 0.01 1 198 27 VAL HB H 1.94 0.01 1 199 27 VAL HG1 H 0.98 0.01 2 200 27 VAL HG2 H 0.90 0.01 2 201 27 VAL CA C 65.99 0.15 1 202 28 ALA H H 8.47 0.01 1 203 28 ALA HA H 4.24 0.01 1 204 28 ALA HB H 1.49 0.01 1 205 28 ALA CA C 53.95 0.15 1 206 29 THR H H 7.42 0.01 1 207 29 THR HA H 4.82 0.01 1 208 29 THR HB H 4.31 0.01 1 209 29 THR HG2 H 1.20 0.01 1 210 29 THR CA C 57.79 0.15 1 211 30 PRO HA H 4.28 0.01 1 212 30 PRO HB2 H 2.04 0.01 1 213 30 PRO HB3 H 2.04 0.01 1 214 30 PRO HG2 H 1.75 0.01 1 215 30 PRO HG3 H 1.75 0.01 1 216 30 PRO HD2 H 3.58 0.01 1 217 30 PRO HD3 H 3.58 0.01 1 218 30 PRO CA C 64.54 0.15 1 219 31 LYS H H 8.31 0.01 1 220 31 LYS HA H 4.11 0.01 1 221 31 LYS HB2 H 1.96 0.01 2 222 31 LYS HB3 H 1.82 0.01 2 223 31 LYS HG2 H 1.64 0.01 1 224 31 LYS HG3 H 1.64 0.01 1 225 31 LYS HD2 H 1.43 0.01 2 226 31 LYS HD3 H 1.33 0.01 2 227 31 LYS CA C 57.40 0.15 1 228 32 VAL H H 7.57 0.01 1 229 32 VAL HA H 4.64 0.01 1 230 32 VAL HB H 2.16 0.01 1 231 32 VAL HG1 H 0.98 0.01 2 232 32 VAL HG2 H 0.92 0.01 2 233 32 VAL CA C 59.09 0.15 1 234 33 PRO HA H 4.33 0.01 1 235 33 PRO HB2 H 2.04 0.01 2 236 33 PRO HB3 H 1.79 0.01 2 237 33 PRO HG2 H 1.67 0.01 1 238 33 PRO HG3 H 1.67 0.01 1 239 33 PRO HD2 H 3.93 0.01 2 240 33 PRO HD3 H 3.84 0.01 2 241 33 PRO CA C 62.97 0.15 1 242 34 VAL H H 8.87 0.01 1 243 34 VAL HA H 4.31 0.01 1 244 34 VAL HB H 2.14 0.01 1 245 34 VAL HG1 H 1.05 0.01 2 246 34 VAL HG2 H 0.96 0.01 2 247 34 VAL CA C 62.12 0.15 1 248 35 LYS H H 7.39 0.01 1 249 35 LYS HA H 4.63 0.01 1 250 35 LYS HB2 H 1.72 0.01 2 251 35 LYS HB3 H 1.58 0.01 2 252 35 LYS HG2 H 1.85 0.01 1 253 35 LYS HG3 H 1.85 0.01 1 254 35 LYS HD2 H 2.05 0.01 1 255 35 LYS HD3 H 2.05 0.01 1 256 35 LYS HE2 H 3.09 0.01 1 257 35 LYS HE3 H 3.09 0.01 1 258 35 LYS CA C 56.13 0.15 1 259 36 ARG H H 8.36 0.01 1 260 36 ARG HA H 4.42 0.01 1 261 36 ARG HB2 H 1.62 0.01 2 262 36 ARG HB3 H 1.51 0.01 2 263 36 ARG HG2 H 1.05 0.01 1 264 36 ARG HG3 H 1.05 0.01 1 265 36 ARG HD2 H 3.14 0.01 2 266 36 ARG HD3 H 2.88 0.01 2 267 36 ARG HE H 8.42 0.01 1 268 36 ARG CA C 55.64 0.15 1 269 37 GLY H H 6.47 0.01 1 270 37 GLY HA2 H 4.36 0.01 2 271 37 GLY HA3 H 3.81 0.01 2 272 37 GLY CA C 46.27 0.15 1 273 38 CYS H H 9.26 0.01 1 274 38 CYS HA H 5.99 0.01 1 275 38 CYS HB2 H 3.58 0.01 2 276 38 CYS HB3 H 2.91 0.01 2 277 38 CYS CA C 55.99 0.15 1 278 39 ILE H H 9.94 0.01 1 279 39 ILE HA H 4.46 0.01 1 280 39 ILE HB H 1.73 0.01 1 281 39 ILE HG12 H 1.37 0.01 1 282 39 ILE HG13 H 1.37 0.01 1 283 39 ILE HG2 H 0.58 0.01 1 284 39 ILE HD1 H 0.45 0.01 1 285 39 ILE CA C 55.99 0.15 1 286 40 ASP H H 8.74 0.01 1 287 40 ASP HA H 4.90 0.01 1 288 40 ASP HB2 H 2.79 0.01 1 289 40 ASP HB3 H 2.79 0.01 1 290 40 ASP CA C 54.48 0.15 1 291 41 VAL H H 7.74 0.01 1 292 41 VAL HA H 4.02 0.01 1 293 41 VAL HB H 1.73 0.01 1 294 41 VAL HG1 H 0.77 0.01 1 295 41 VAL HG2 H 0.77 0.01 1 296 41 VAL CA C 60.25 0.15 1 297 42 CYS H H 8.91 0.01 1 298 42 CYS HA H 4.47 0.01 1 299 42 CYS HB2 H 3.09 0.01 2 300 42 CYS HB3 H 2.76 0.01 2 301 42 CYS CA C 54.74 0.15 1 302 43 PRO HA H 4.06 0.01 1 303 43 PRO HB2 H 1.75 0.01 2 304 43 PRO HB3 H 0.37 0.01 2 305 43 PRO HG2 H 1.25 0.01 2 306 43 PRO HG3 H 0.56 0.01 2 307 43 PRO HD2 H 3.93 0.01 2 308 43 PRO HD3 H 2.49 0.01 2 309 43 PRO CA C 61.93 0.15 1 310 44 LYS H H 8.03 0.01 1 311 44 LYS HA H 4.20 0.01 1 312 44 LYS HB2 H 1.73 0.01 1 313 44 LYS HB3 H 1.73 0.01 1 314 44 LYS HG2 H 1.56 0.01 1 315 44 LYS HG3 H 1.56 0.01 1 316 44 LYS HD2 H 1.83 0.01 1 317 44 LYS HD3 H 1.83 0.01 1 318 44 LYS HE2 H 3.04 0.01 1 319 44 LYS HE3 H 3.04 0.01 1 320 44 LYS CA C 56.26 0.15 1 321 45 SER H H 8.58 0.01 1 322 45 SER HA H 4.78 0.01 1 323 45 SER HB2 H 4.41 0.01 2 324 45 SER HB3 H 4.03 0.01 2 325 45 SER CA C 59.91 0.15 1 326 46 SER H H 9.44 0.01 1 327 46 SER HA H 5.00 0.01 1 328 46 SER HB2 H 4.47 0.01 2 329 46 SER HB3 H 3.97 0.01 2 330 46 SER CA C 56.16 0.15 1 331 47 LEU H H 8.27 0.01 1 332 47 LEU HA H 4.23 0.01 1 333 47 LEU HB2 H 1.76 0.01 1 334 47 LEU HB3 H 1.76 0.01 1 335 47 LEU HG H 1.64 0.01 1 336 47 LEU HD1 H 0.95 0.01 1 337 47 LEU HD2 H 0.95 0.01 1 338 47 LEU CA C 57.26 0.15 1 339 48 LEU H H 8.08 0.01 1 340 48 LEU HA H 4.54 0.01 1 341 48 LEU HB2 H 1.75 0.01 1 342 48 LEU HB3 H 1.75 0.01 1 343 48 LEU HG H 1.66 0.01 1 344 48 LEU HD1 H 0.95 0.01 2 345 48 LEU HD2 H 0.88 0.01 2 346 48 LEU CA C 55.71 0.15 1 347 49 VAL H H 7.54 0.01 1 348 49 VAL HA H 4.81 0.01 1 349 49 VAL HB H 1.90 0.01 1 350 49 VAL HG1 H 0.88 0.01 2 351 49 VAL HG2 H 0.76 0.01 2 352 49 VAL CA C 60.69 0.15 1 353 50 LYS H H 8.73 0.01 1 354 50 LYS HA H 4.81 0.01 1 355 50 LYS HB2 H 1.35 0.01 1 356 50 LYS HB3 H 1.35 0.01 1 357 50 LYS HG2 H 1.23 0.01 2 358 50 LYS HG3 H 1.15 0.01 2 359 50 LYS HD2 H 1.66 0.01 1 360 50 LYS HD3 H 1.66 0.01 1 361 50 LYS HE2 H 2.92 0.01 2 362 50 LYS HE3 H 2.84 0.01 2 363 50 LYS CA C 53.76 0.15 1 364 51 TYR H H 8.32 0.01 1 365 51 TYR HA H 5.29 0.01 1 366 51 TYR HB2 H 2.83 0.01 2 367 51 TYR HB3 H 2.63 0.01 2 368 51 TYR HD1 H 6.73 0.01 1 369 51 TYR HD2 H 6.73 0.01 1 370 51 TYR HE1 H 6.46 0.01 1 371 51 TYR HE2 H 6.46 0.01 1 372 51 TYR CA C 57.02 0.15 1 373 52 VAL H H 8.95 0.01 1 374 52 VAL HA H 4.56 0.01 1 375 52 VAL HB H 2.09 0.01 1 376 52 VAL HG1 H 1.15 0.01 2 377 52 VAL HG2 H 1.07 0.01 2 378 52 VAL CA C 61.92 0.15 1 379 53 CYS H H 9.47 0.01 1 380 53 CYS HA H 5.91 0.01 1 381 53 CYS HB2 H 3.80 0.01 2 382 53 CYS HB3 H 3.08 0.01 2 383 53 CYS CA C 54.84 0.15 1 384 54 CYS H H 9.17 0.01 1 385 54 CYS HA H 5.12 0.01 1 386 54 CYS HB2 H 3.65 0.01 2 387 54 CYS HB3 H 3.44 0.01 2 388 54 CYS CA C 55.10 0.15 1 389 55 ASN H H 8.60 0.01 1 390 55 ASN HA H 5.17 0.01 1 391 55 ASN HB2 H 3.40 0.01 2 392 55 ASN HB3 H 2.66 0.01 2 393 55 ASN HD21 H 6.74 0.01 2 394 55 ASN HD22 H 7.54 0.01 2 395 55 ASN CA C 52.92 0.15 1 396 56 THR H H 7.58 0.01 1 397 56 THR HA H 4.71 0.01 1 398 56 THR HG2 H 1.20 0.01 1 399 56 THR CA C 59.94 0.15 1 400 57 ASP H H 8.23 0.01 1 401 57 ASP HA H 4.86 0.01 1 402 57 ASP HB2 H 2.50 0.01 2 403 57 ASP HB3 H 2.27 0.01 2 404 57 ASP CA C 53.86 0.15 1 405 58 ARG H H 9.67 0.01 1 406 58 ARG HA H 3.41 0.01 1 407 58 ARG HB2 H 1.78 0.01 2 408 58 ARG HB3 H 1.37 0.01 2 409 58 ARG HG2 H 0.76 0.01 1 410 58 ARG HG3 H 0.76 0.01 1 411 58 ARG HD2 H 2.21 0.01 1 412 58 ARG HD3 H 2.21 0.01 1 413 58 ARG CA C 57.96 0.15 1 414 59 CYS H H 7.57 0.01 1 415 59 CYS HA H 4.47 0.01 1 416 59 CYS HB2 H 3.64 0.01 2 417 59 CYS HB3 H 3.36 0.01 2 418 59 CYS CA C 56.24 0.15 1 419 60 ASN H H 9.14 0.01 1 420 60 ASN HA H 4.39 0.01 1 421 60 ASN HB2 H 2.73 0.01 2 422 60 ASN HB3 H 2.36 0.01 2 423 60 ASN HD21 H 7.49 0.01 2 424 60 ASN HD22 H 7.64 0.01 2 425 60 ASN CA C 54.57 0.15 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _MEDLINE_UI_code 8308891 _Citation_full ; Bhaskaran R, Huang CC, Chang DK, Yu C. Cardiotoxin III from the Taiwan cobra (Naja naja atra). Determination of structure in solution and comparison with short neurotoxins. J Mol Biol. 1994 Jan 28;235(4):1291-301. ; save_ save_ref_2 _Saveframe_category citation _MEDLINE_UI_code 8703923 _Citation_full ; Chiang CM, Chang SL, Lin HJ, Wu WG. The role of acidic amino acid residues in the structural stability of snake cardiotoxins. Biochemistry. 1996 Jul 16;35(28):9177-86. ; save_