data_4279 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a beta-Neurotoxin from the New World Scorpion Centruroides sculpturatus Ewing ; _BMRB_accession_number 4279 _BMRB_flat_file_name bmr4279.str _Entry_type original _Submission_date 1998-12-08 _Accession_date 1998-12-08 _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 Jablonsky Michael J. . 2 Jackson Patricia L. . 3 Trent John O. . 4 Watt Dean D. . 5 Krishna N. Rama . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 348 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2005-11-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Jablonsky, M. J., Jackson, P. L., Trent, J. O., Watt, D. D., and Krishna, N. R., "Solution Structure of a beta-Neurotoxin from the New World Scorpion Centruroides sculpturatus Ewing", Biochem. Biophys. Res. Commun., 254, 406-412(1999). ; _Citation_title ; Solution Structure of a beta-Neurotoxin from the New World Scorpion Centruroides sculpturatus Ewing ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99119324 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jablonsky Michael J. . 2 Jackson Patricia L. . 3 Trent John O. . 4 Watt Dean D. . 5 Krishna N. Rama . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and Biophysical Research Communications' _Journal_volume 254 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 406 _Page_last 412 _Year 1999 _Details . loop_ _Keyword ; scorpion neurotoxin beta neurotoxin ; stop_ save_ ################################## # Molecular system description # ################################## save_system_CsE-I _Saveframe_category molecular_system _Mol_system_name 'Centruroides sculpturatus Ewing Toxin I' _Abbreviation_common CsE-I _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CsE-I $CsE-I stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CsE-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Centruroides sculpturatus Ewing Toxin I' _Abbreviation_common CsE-I _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; KDGYLVEKTGCKKTCYKLGE NDFCNRECKWKHIGGSYGYC YGFGCYCEGLPDSTQTWPLP NKTCX ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASP 3 GLY 4 TYR 5 LEU 6 VAL 7 GLU 8 LYS 9 THR 10 GLY 11 CYS 12 LYS 13 LYS 14 THR 15 CYS 16 TYR 17 LYS 18 LEU 19 GLY 20 GLU 21 ASN 22 ASP 23 PHE 24 CYS 25 ASN 26 ARG 27 GLU 28 CYS 29 LYS 30 TRP 31 LYS 32 HIS 33 ILE 34 GLY 35 GLY 36 SER 37 TYR 38 GLY 39 TYR 40 CYS 41 TYR 42 GLY 43 PHE 44 GLY 45 CYS 46 TYR 47 CYS 48 GLU 49 GLY 50 LEU 51 PRO 52 ASP 53 SER 54 THR 55 GLN 56 THR 57 TRP 58 PRO 59 LEU 60 PRO 61 ASN 62 LYS 63 THR 64 CYS 65 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1B3C "Solution Structure Of A Beta-Neurotoxin From The New World Scorpion Centruroides Sculpturatus Ewing" 98.46 64 100.00 100.00 1.72e-37 PDB 2B3C "Solution Structure Of A Beta-Neurotoxin From The New World Scorpion Centruroides Sculpturatus Ewing" 98.46 64 100.00 100.00 1.72e-37 GB AAL23428 "sodium-channel modifier toxin precursor CsEIa [Centruroides exilicauda]" 98.46 86 98.44 98.44 4.71e-37 GB AAR08035 "beta-toxin [Centruroides sculpturatus]" 98.46 64 100.00 100.00 1.72e-37 SP P01491 "RecName: Full=Beta-toxin CsEI; Short=CsE-I; AltName: Full=Neurotoxin I; Flags: Precursor" 98.46 86 100.00 100.00 3.18e-38 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 10:32:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant $CsE-I 'bark scorpion' 6879 Eukaryota Metazoa Centruroides sculpturatus Ewing 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 $CsE-I 'natural source' . . . . . 'scorpion form Mesa, AZ' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CsE-I 1.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_felix _Saveframe_category software _Name felix _Version 972 loop_ _Task all stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM600 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details ; NOESY TOCSY DQF-COSY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.1 n/a temperature 313 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_CsE-I_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_set_1 _Chem_shift_reference_set_label $chemical_shift_reference_set_1 _Mol_system_component_name CsE-I _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 LYS HA H 4.05 0.02 1 2 . 1 LYS HB2 H 1.79 0.02 1 3 . 1 LYS HB3 H 1.88 0.02 1 4 . 1 LYS HG2 H 0.96 0.02 1 5 . 1 LYS HG3 H 1.05 0.02 1 6 . 1 LYS HD2 H 1.6 0.02 2 7 . 1 LYS HE2 H 2.60 0.02 1 8 . 1 LYS HE3 H 3.08 0.02 1 9 . 2 ASP H H 8.63 0.02 1 10 . 2 ASP HA H 5.42 0.02 1 11 . 2 ASP HB2 H 2.56 0.02 1 12 . 2 ASP HB3 H 2.76 0.02 1 13 . 3 GLY H H 7.95 0.02 1 14 . 3 GLY HA2 H 3.54 0.02 1 15 . 3 GLY HA3 H 3.93 0.02 1 16 . 4 TYR H H 9.25 0.02 1 17 . 4 TYR HA H 4.90 0.02 1 18 . 4 TYR HB2 H 2.74 0.02 1 19 . 4 TYR HB3 H 2.99 0.02 1 20 . 4 TYR HD1 H 7.34 0.02 1 21 . 4 TYR HD2 H 7.34 0.02 1 22 . 4 TYR HE1 H 7.16 0.02 1 23 . 4 TYR HE2 H 7.16 0.02 1 24 . 5 LEU H H 7.17 0.02 1 25 . 5 LEU HA H 4.41 0.02 1 26 . 5 LEU HB2 H 1.54 0.02 2 27 . 5 LEU HG H 1.73 0.02 1 28 . 5 LEU HD1 H 0.67 0.02 1 29 . 5 LEU HD2 H 0.87 0.02 1 30 . 6 VAL H H 8.94 0.02 1 31 . 6 VAL HA H 4.95 0.02 1 32 . 6 VAL HB H 1.87 0.02 1 33 . 6 VAL HG1 H 0.72 0.02 1 34 . 6 VAL HG2 H 1.19 0.02 1 35 . 7 GLU H H 8.56 0.02 1 36 . 7 GLU HA H 4.75 0.02 1 37 . 7 GLU HB2 H 1.87 0.02 1 38 . 7 GLU HB3 H 2.07 0.02 1 39 . 7 GLU HG2 H 2.24 0.02 2 40 . 8 LYS H H 9.11 0.02 1 41 . 8 LYS HA H 4.02 0.02 1 42 . 8 LYS HB2 H 1.51 0.02 1 43 . 8 LYS HB3 H 1.85 0.02 1 44 . 8 LYS HG2 H 1.26 0.02 2 45 . 8 LYS HD2 H 1.66 0.02 2 46 . 8 LYS HE2 H 2.94 0.02 2 47 . 9 THR H H 6.96 0.02 1 48 . 9 THR HA H 4.01 0.02 1 49 . 9 THR HB H 4.48 0.02 1 50 . 9 THR HG2 H 1.25 0.02 1 51 . 10 GLY H H 8.28 0.02 1 52 . 10 GLY HA2 H 3.41 0.02 1 53 . 10 GLY HA3 H 4.27 0.02 1 54 . 11 CYS H H 7.44 0.02 1 55 . 11 CYS HA H 4.87 0.02 1 56 . 11 CYS HB2 H 2.64 0.02 1 57 . 11 CYS HB3 H 3.38 0.02 1 58 . 12 LYS H H 8.35 0.02 1 59 . 12 LYS HA H 4.14 0.02 1 60 . 12 LYS HB2 H 1.10 0.02 1 61 . 12 LYS HB3 H 1.50 0.02 1 62 . 12 LYS HG2 H 0.08 0.02 1 63 . 12 LYS HG3 H 0.29 0.02 1 64 . 12 LYS HD2 H 0.19 0.02 1 65 . 12 LYS HD3 H 0.37 0.02 1 66 . 12 LYS HE2 H 3.20 0.02 2 67 . 13 LYS H H 8.50 0.02 1 68 . 13 LYS HA H 4.35 0.02 1 69 . 13 LYS HB2 H 1.37 0.02 1 70 . 13 LYS HB3 H 1.50 0.02 1 71 . 13 LYS HG2 H 1.44 0.02 2 72 . 13 LYS HD2 H 2.81 0.02 2 73 . 14 THR H H 7.87 0.02 1 74 . 14 THR HA H 4.17 0.02 1 75 . 14 THR HB H 3.75 0.02 1 76 . 14 THR HG2 H 1.05 0.02 1 77 . 15 CYS H H 7.57 0.02 1 78 . 15 CYS HA H 5.13 0.02 1 79 . 15 CYS HB2 H 3.01 0.02 1 80 . 15 CYS HB3 H 3.18 0.02 1 81 . 16 TYR H H 8.51 0.02 1 82 . 16 TYR HA H 4.69 0.02 1 83 . 16 TYR HB2 H 2.30 0.02 1 84 . 16 TYR HB3 H 3.17 0.02 1 85 . 16 TYR HD1 H 6.95 0.02 1 86 . 16 TYR HD2 H 6.95 0.02 1 87 . 16 TYR HE1 H 6.57 0.02 1 88 . 16 TYR HE2 H 6.57 0.02 1 89 . 17 LYS H H 6.98 0.02 1 90 . 17 LYS HA H 4.51 0.02 1 91 . 17 LYS HB2 H 1.71 0.02 2 92 . 18 LEU H H 8.37 0.02 1 93 . 18 LEU HA H 3.48 0.02 1 94 . 18 LEU HB2 H 1.08 0.02 1 95 . 18 LEU HB3 H 1.48 0.02 1 96 . 18 LEU HG H 1.34 0.02 1 97 . 18 LEU HD1 H -0.14 0.02 1 98 . 18 LEU HD2 H 0.61 0.02 1 99 . 19 GLY H H 9.16 0.02 1 100 . 19 GLY HA2 H 3.54 0.02 1 101 . 19 GLY HA3 H 4.24 0.02 1 102 . 20 GLU H H 8.56 0.02 1 103 . 20 GLU HA H 4.14 0.02 1 104 . 20 GLU HB2 H 1.91 0.02 1 105 . 20 GLU HB3 H 1.95 0.02 1 106 . 20 GLU HG2 H 2.26 0.02 1 107 . 20 GLU HG3 H 2.31 0.02 1 108 . 21 ASN H H 9.26 0.02 1 109 . 21 ASN HA H 3.98 0.02 1 110 . 21 ASN HB2 H 2.32 0.02 1 111 . 21 ASN HB3 H 2.81 0.02 1 112 . 21 ASN HD21 H 6.98 0.02 1 113 . 21 ASN HD22 H 7.95 0.02 1 114 . 22 ASP H H 9.01 0.02 1 115 . 22 ASP HA H 4.36 0.02 1 116 . 22 ASP HB2 H 2.63 0.02 1 117 . 22 ASP HB3 H 2.74 0.02 1 118 . 23 PHE H H 7.92 0.02 1 119 . 23 PHE HA H 3.94 0.02 1 120 . 23 PHE HB2 H 3.27 0.02 1 121 . 23 PHE HB3 H 3.45 0.02 1 122 . 23 PHE HD1 H 7.16 0.02 1 123 . 23 PHE HD2 H 7.16 0.02 1 124 . 23 PHE HE1 H 7.24 0.02 1 125 . 23 PHE HE2 H 7.24 0.02 1 126 . 24 CYS H H 8.16 0.02 1 127 . 24 CYS HA H 3.96 0.02 1 128 . 24 CYS HB2 H 2.45 0.02 1 129 . 24 CYS HB3 H 2.74 0.02 1 130 . 25 ASN H H 8.23 0.02 1 131 . 25 ASN HA H 3.97 0.02 1 132 . 25 ASN HB2 H 2.73 0.02 2 133 . 25 ASN HD21 H 6.55 0.02 1 134 . 25 ASN HD22 H 7.33 0.02 1 135 . 26 ARG H H 7.83 0.02 1 136 . 26 ARG HA H 3.46 0.02 1 137 . 26 ARG HB2 H 1.56 0.02 1 138 . 26 ARG HB3 H 1.70 0.02 1 139 . 26 ARG HG2 H 1.14 0.02 1 140 . 26 ARG HG3 H 1.41 0.02 1 141 . 26 ARG HD2 H 3.11 0.02 2 142 . 26 ARG HH11 H 7.30 0.02 4 143 . 27 GLU H H 7.66 0.02 1 144 . 27 GLU HA H 3.63 0.02 1 145 . 27 GLU HB2 H 1.28 0.02 1 146 . 27 GLU HB3 H 1.37 0.02 1 147 . 27 GLU HG2 H 1.73 0.02 1 148 . 27 GLU HG3 H 1.78 0.02 1 149 . 28 CYS H H 7.49 0.02 1 150 . 28 CYS HA H 4.30 0.02 1 151 . 28 CYS HB2 H 2.44 0.02 1 152 . 28 CYS HB3 H 2.61 0.02 1 153 . 29 LYS H H 7.03 0.02 1 154 . 29 LYS HA H 4.11 0.02 1 155 . 29 LYS HB2 H 1.27 0.02 1 156 . 29 LYS HB3 H 1.71 0.02 1 157 . 29 LYS HG2 H 0.92 0.02 2 158 . 29 LYS HD2 H 1.36 0.02 2 159 . 30 TRP H H 6.91 0.02 1 160 . 30 TRP HA H 4.66 0.02 1 161 . 30 TRP HB2 H 2.38 0.02 1 162 . 30 TRP HB3 H 3.31 0.02 1 163 . 30 TRP HE3 H 7.78 0.02 1 164 . 30 TRP HZ3 H 7.11 0.02 1 165 . 30 TRP HZ2 H 7.39 0.02 1 166 . 30 TRP HH2 H 7.18 0.02 1 167 . 30 TRP HD1 H 7.35 0.02 1 168 . 30 TRP HE1 H 9.81 0.02 1 169 . 31 LYS H H 8.89 0.02 1 170 . 31 LYS HA H 3.85 0.02 1 171 . 31 LYS HB2 H 1.71 0.02 1 172 . 31 LYS HB3 H 1.81 0.02 1 173 . 32 HIS HA H 4.37 0.02 1 174 . 32 HIS HB2 H 2.81 0.02 1 175 . 32 HIS HB3 H 3.05 0.02 1 176 . 32 HIS HE1 H 8.35 0.02 1 177 . 32 HIS HD2 H 6.95 0.02 1 178 . 33 ILE H H 7.44 0.02 1 179 . 33 ILE HA H 4.01 0.02 1 180 . 33 ILE HB H 2.06 0.02 1 181 . 33 ILE HG12 H 1.06 0.02 1 182 . 33 ILE HG13 H 1.58 0.02 1 183 . 33 ILE HG2 H 0.71 0.02 1 184 . 33 ILE HD1 H 0.65 0.02 1 185 . 34 GLY H H 8.11 0.02 1 186 . 34 GLY HA2 H 3.66 0.02 1 187 . 34 GLY HA3 H 3.76 0.02 1 188 . 35 GLY H H 8.03 0.02 1 189 . 35 GLY HA2 H 3.28 0.02 1 190 . 35 GLY HA3 H 4.19 0.02 1 191 . 36 SER H H 8.60 0.02 1 192 . 36 SER HA H 4.00 0.02 1 193 . 36 SER HB2 H 3.75 0.02 1 194 . 36 SER HB3 H 3.81 0.02 1 195 . 37 TYR H H 7.41 0.02 1 196 . 37 TYR HA H 4.87 0.02 1 197 . 37 TYR HB2 H 2.40 0.02 1 198 . 37 TYR HB3 H 3.30 0.02 1 199 . 37 TYR HD1 H 6.99 0.02 1 200 . 37 TYR HD2 H 6.99 0.02 1 201 . 37 TYR HE1 H 6.61 0.02 1 202 . 37 TYR HE2 H 6.61 0.02 1 203 . 38 GLY H H 8.60 0.02 1 204 . 38 GLY HA2 H 3.66 0.02 1 205 . 38 GLY HA3 H 5.02 0.02 1 206 . 39 TYR HA H 4.51 0.02 1 207 . 39 TYR HB2 H 2.73 0.02 2 208 . 39 TYR HD1 H 6.56 0.02 1 209 . 39 TYR HD2 H 6.56 0.02 1 210 . 39 TYR HE1 H 6.45 0.02 1 211 . 39 TYR HE2 H 6.45 0.02 1 212 . 40 CYS H H 9.01 0.02 1 213 . 40 CYS HA H 5.10 0.02 1 214 . 40 CYS HB2 H 2.76 0.02 1 215 . 40 CYS HB3 H 3.93 0.02 1 216 . 41 TYR H H 8.91 0.02 1 217 . 41 TYR HA H 5.00 0.02 1 218 . 41 TYR HB2 H 2.45 0.02 1 219 . 41 TYR HB3 H 2.75 0.02 1 220 . 41 TYR HD1 H 6.46 0.02 1 221 . 41 TYR HD2 H 6.46 0.02 1 222 . 41 TYR HE1 H 6.62 0.02 1 223 . 41 TYR HE2 H 6.62 0.02 1 224 . 42 GLY H H 9.05 0.02 1 225 . 42 GLY HA2 H 3.39 0.02 2 226 . 43 PHE H H 5.77 0.02 1 227 . 43 PHE HA H 3.81 0.02 1 228 . 43 PHE HB2 H 3.13 0.02 1 229 . 43 PHE HB3 H 3.51 0.02 1 230 . 43 PHE HD1 H 7.16 0.02 1 231 . 43 PHE HD2 H 7.16 0.02 1 232 . 43 PHE HE1 H 7.24 0.02 1 233 . 43 PHE HE2 H 7.24 0.02 1 234 . 44 GLY H H 7.53 0.02 1 235 . 44 GLY HA2 H 3.18 0.02 1 236 . 44 GLY HA3 H 5.13 0.02 1 237 . 45 CYS H H 8.60 0.02 1 238 . 45 CYS HA H 5.14 0.02 1 239 . 45 CYS HB2 H 2.34 0.02 1 240 . 45 CYS HB3 H 2.71 0.02 1 241 . 46 TYR H H 9.34 0.02 1 242 . 46 TYR HA H 4.28 0.02 1 243 . 46 TYR HB2 H 2.08 0.02 1 244 . 46 TYR HB3 H 2.18 0.02 1 245 . 46 TYR HD1 H 5.65 0.02 1 246 . 46 TYR HD2 H 5.65 0.02 1 247 . 46 TYR HE1 H 6.44 0.02 1 248 . 46 TYR HE2 H 6.44 0.02 1 249 . 47 CYS H H 8.38 0.02 1 250 . 47 CYS HA H 5.45 0.02 1 251 . 47 CYS HB2 H 2.31 0.02 1 252 . 47 CYS HB3 H 2.98 0.02 1 253 . 48 GLU H H 8.65 0.02 1 254 . 48 GLU HA H 4.93 0.02 1 255 . 48 GLU HB2 H 1.81 0.02 1 256 . 48 GLU HB3 H 2.03 0.02 1 257 . 48 GLU HG2 H 2.33 0.02 1 258 . 48 GLU HG3 H 2.37 0.02 1 259 . 49 GLY H H 8.15 0.02 1 260 . 49 GLY HA2 H 3.77 0.02 1 261 . 49 GLY HA3 H 3.92 0.02 1 262 . 50 LEU H H 8.09 0.02 1 263 . 50 LEU HA H 4.10 0.02 1 264 . 50 LEU HB2 H 1.11 0.02 1 265 . 50 LEU HB3 H 1.58 0.02 1 266 . 50 LEU HG H 1.26 0.02 1 267 . 50 LEU HD1 H 0.31 0.02 1 268 . 50 LEU HD2 H 0.63 0.02 1 269 . 51 PRO HA H 4.51 0.02 1 270 . 51 PRO HB2 H 1.91 0.02 1 271 . 51 PRO HB3 H 2.30 0.02 1 272 . 51 PRO HG2 H 1.98 0.02 1 273 . 51 PRO HG3 H 2.03 0.02 1 274 . 51 PRO HD2 H 3.68 0.02 2 275 . 52 ASP H H 8.63 0.02 1 276 . 52 ASP HA H 4.10 0.02 1 277 . 52 ASP HB2 H 2.48 0.02 1 278 . 52 ASP HB3 H 2.56 0.02 1 279 . 53 SER H H 7.60 0.02 1 280 . 53 SER HA H 4.09 0.02 1 281 . 53 SER HB2 H 3.70 0.02 1 282 . 53 SER HB3 H 3.99 0.02 1 283 . 54 THR H H 7.46 0.02 1 284 . 54 THR HA H 4.06 0.02 1 285 . 54 THR HB H 1.26 0.02 1 286 . 55 GLN H H 8.76 0.02 1 287 . 55 GLN HA H 4.12 0.02 1 288 . 55 GLN HB2 H 1.85 0.02 1 289 . 55 GLN HB3 H 1.95 0.02 1 290 . 55 GLN HG2 H 2.16 0.02 1 291 . 55 GLN HG3 H 6.79 0.02 1 292 . 55 GLN HE21 H 2.21 0.02 1 293 . 55 GLN HE22 H 7.78 0.02 1 294 . 56 THR H H 7.91 0.02 1 295 . 56 THR HA H 4.82 0.02 1 296 . 56 THR HB H 4.11 0.02 1 297 . 56 THR HG2 H 1.26 0.02 1 298 . 57 TRP H H 8.28 0.02 1 299 . 57 TRP HA H 4.10 0.02 1 300 . 57 TRP HB2 H 2.89 0.02 1 301 . 57 TRP HB3 H 3.21 0.02 1 302 . 57 TRP HZ2 H 7.48 0.02 1 303 . 57 TRP HE3 H 7.38 0.02 1 304 . 57 TRP HH2 H 7.14 0.02 1 305 . 57 TRP HZ3 H 7.11 0.02 1 306 . 57 TRP HD1 H 7.19 0.02 1 307 . 57 TRP HE1 H 9.94 0.02 1 308 . 58 PRO HA H 3.65 0.02 1 309 . 58 PRO HB2 H 0.33 0.02 1 310 . 58 PRO HB3 H 1.39 0.02 1 311 . 58 PRO HG2 H 0.98 0.02 1 312 . 58 PRO HG3 H 1.31 0.02 1 313 . 58 PRO HD2 H 2.85 0.02 1 314 . 58 PRO HD3 H 3.26 0.02 1 315 . 59 LEU H H 8.82 0.02 1 316 . 59 LEU HA H 4.48 0.02 1 317 . 59 LEU HB2 H 1.51 0.02 1 318 . 59 LEU HB3 H 1.77 0.02 1 319 . 59 LEU HG H 1.63 0.02 2 320 . 59 LEU HD1 H 0.79 0.02 1 321 . 59 LEU HD2 H 0.82 0.02 1 322 . 60 PRO HA H 4.11 0.02 1 323 . 60 PRO HB2 H 1.78 0.02 1 324 . 60 PRO HB3 H 2.17 0.02 1 325 . 60 PRO HG2 H 1.96 0.02 1 326 . 60 PRO HD2 H 3.60 0.02 1 327 . 60 PRO HD3 H 3.80 0.02 1 328 . 61 ASN H H 8.17 0.02 1 329 . 61 ASN HA H 4.53 0.02 1 330 . 61 ASN HB2 H 2.77 0.02 2 331 . 61 ASN HD21 H 6.79 0.02 1 332 . 61 ASN HD22 H 7.48 0.02 1 333 . 62 LYS H H 7.03 0.02 1 334 . 62 LYS HA H 4.02 0.02 1 335 . 62 LYS HB2 H 1.50 0.02 1 336 . 62 LYS HB3 H 1.63 0.02 1 337 . 62 LYS HG2 H 1.21 0.02 1 338 . 62 LYS HG3 H 1.37 0.02 1 339 . 63 THR H H 8.39 0.02 1 340 . 63 THR HA H 4.36 0.02 1 341 . 63 THR HB H 4.01 0.02 1 342 . 63 THR HG2 H 1.11 0.02 1 343 . 64 CYS H H 8.68 0.02 1 344 . 64 CYS HA H 4.44 0.02 1 345 . 64 CYS HB2 H 2.96 0.02 1 346 . 64 CYS HB3 H 3.03 0.02 1 347 . 65 NH2 HC H 7.22 0.02 2 348 . 65 NH2 HT H 7.77 0.02 2 stop_ save_