data_7330 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch ; _BMRB_accession_number 7330 _BMRB_flat_file_name bmr7330.str _Entry_type original _Submission_date 2006-11-08 _Accession_date 2006-11-15 _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 Tong X. T. . 2 Chen X. . . 3 Wu H. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 374 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-09 original author . stop_ _Original_release_date 2007-10-09 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17877370 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tong X. T. . 2 Zhu J. . . 3 Ma Y. G. . 4 Chen X. . . 5 Wu G. . . 6 He F. H. . 7 Cao C. . . 8 Wu H. M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 40 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11322 _Page_last 11330 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alpha-neurotoxin_TX12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alpha-neurotoxin_TX12 $Alpha-neurotoxin_TX12 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alpha-neurotoxin_TX12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alpha-neurotoxin_TX12 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; VRDAYIAQNYNCVYHCARDA YCNELCTKNGAKSGSCPYLG EHKFACYCKDLPDNVPIRVP GKCH ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ARG 3 ASP 4 ALA 5 TYR 6 ILE 7 ALA 8 GLN 9 ASN 10 TYR 11 ASN 12 CYS 13 VAL 14 TYR 15 HIS 16 CYS 17 ALA 18 ARG 19 ASP 20 ALA 21 TYR 22 CYS 23 ASN 24 GLU 25 LEU 26 CYS 27 THR 28 LYS 29 ASN 30 GLY 31 ALA 32 LYS 33 SER 34 GLY 35 SER 36 CYS 37 PRO 38 TYR 39 LEU 40 GLY 41 GLU 42 HIS 43 LYS 44 PHE 45 ALA 46 CYS 47 TYR 48 CYS 49 LYS 50 ASP 51 LEU 52 PRO 53 ASP 54 ASN 55 VAL 56 PRO 57 ILE 58 ARG 59 VAL 60 PRO 61 GLY 62 LYS 63 CYS 64 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 1OMY "Crystal Structure Of A Recombinant Alpha-Insect Toxin Bmkait1 From The Scorpion Buthus Martensii Karsch" 100.00 65 100.00 100.00 1.45e-38 PDB 2E0H "Solution Structure Of Bmkalphait01, An Alpha-Insect Toxin From The Venom Of The Chinese Scorpion Buthus Martensi Karsch" 100.00 64 100.00 100.00 2.17e-38 GB AAG39640 "putative mammalian neurotoxin TX12 [Mesobuthus martensii]" 100.00 85 100.00 100.00 2.67e-39 GB AAV88456 "sodium toxin peptide BmKTb [Mesobuthus martensii]" 100.00 85 98.44 100.00 2.42e-38 GB AAV88457 "sodium toxin peptide BmKTb' [Mesobuthus martensii]" 98.44 85 98.41 100.00 1.02e-37 SP Q9GQW3 "RecName: Full=Toxin BmKaIT1; Short=BmKalphaIT1; AltName: Full=Alpha-neurotoxin IT01; AltName: Full=Alpha-neurotoxin TX12; AltNa" 100.00 85 100.00 100.00 2.67e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $Alpha-neurotoxin_TX12 'Chinese armor-tail scorpion' 34649 . Eukaryota Metazoa Mesobuthus martensii 'Buthus martensi Karsch, Scorpion from Henan province of P.R. China' 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 $Alpha-neurotoxin_TX12 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-neurotoxin_TX12 1.4 mM none 'phosphate buffer' 20 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-neurotoxin_TX12 1.4 mM none 'phosphate buffer' 20 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Vendor _Address _Electronic_address 'Carlisle, M., Steele, D., Miller, M.' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1994 loop_ _Vendor _Address _Electronic_address 'Xia, T.-H., Bartel, C.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Kollman, P.A., Case, D., Merz, K., Cheatham, T., Simmerling, C., Pharmaceuticals, V.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_2 save_ save_2D_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_2 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' . . . pH 4.9 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 NOESY' '2D TOCSY' DQF-COSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Alpha-neurotoxin_TX12 _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 VAL HA H 4.17 . . 2 1 1 VAL HB H 1.59 . . 3 1 1 VAL HG1 H 0.87 . . 4 1 1 VAL HG2 H 0.76 . . 5 2 2 ARG H H 8.79 . . 6 2 2 ARG HA H 4.15 . . 7 2 2 ARG HB2 H 2.01 . . 8 2 2 ARG HB3 H 1.70 . . 9 2 2 ARG HD2 H 3.08 . . 10 2 2 ARG HD3 H 3.08 . . 11 2 2 ARG HE H 7.69 . . 12 2 2 ARG HG2 H 1.50 . . 13 2 2 ARG HG3 H 1.32 . . 14 3 3 ASP H H 8.42 . . 15 3 3 ASP HA H 5.35 . . 16 3 3 ASP HB2 H 2.65 . . 17 3 3 ASP HB3 H 2.48 . . 18 4 4 ALA H H 8.05 . . 19 4 4 ALA HA H 4.32 . . 20 4 4 ALA HB H 1.30 . . 21 5 5 TYR H H 8.61 . . 22 5 5 TYR HA H 5.19 . . 23 5 5 TYR HB2 H 2.93 . . 24 5 5 TYR HB3 H 2.93 . . 25 5 5 TYR HD1 H 7.34 . . 26 5 5 TYR HD2 H 7.34 . . 27 5 5 TYR HE1 H 6.98 . . 28 5 5 TYR HE2 H 6.98 . . 29 6 6 ILE H H 6.44 . . 30 6 6 ILE HA H 4.12 . . 31 6 6 ILE HB H 1.80 . . 32 6 6 ILE HD1 H 0.70 . . 33 6 6 ILE HG12 H 1.78 . . 34 6 6 ILE HG13 H 1.36 . . 35 6 6 ILE HG2 H 0.74 . . 36 7 7 ALA H H 7.88 . . 37 7 7 ALA HA H 5.34 . . 38 7 7 ALA HB H 0.93 . . 39 8 8 GLN H H 8.94 . . 40 8 8 GLN HA H 4.47 . . 41 8 8 GLN HB2 H 1.63 . . 42 8 8 GLN HB3 H 1.26 . . 43 8 8 GLN HE21 H 6.47 . . 44 8 8 GLN HE22 H 6.40 . . 45 8 8 GLN HG2 H 1.47 . . 46 8 8 GLN HG3 H 1.40 . . 47 9 9 ASN H H 8.27 . . 48 9 9 ASN HA H 4.19 . . 49 9 9 ASN HB2 H 2.34 . . 50 9 9 ASN HB3 H 2.13 . . 51 9 9 ASN HD21 H 6.74 . . 52 9 9 ASN HD22 H 7.30 . . 53 10 10 TYR H H 7.87 . . 54 10 10 TYR HA H 4.29 . . 55 10 10 TYR HB2 H 2.46 . . 56 10 10 TYR HB3 H 1.79 . . 57 10 10 TYR HD1 H 7.08 . . 58 10 10 TYR HD2 H 7.08 . . 59 10 10 TYR HE1 H 6.79 . . 60 10 10 TYR HE2 H 6.79 . . 61 11 11 ASN H H 9.12 . . 62 11 11 ASN HA H 4.19 . . 63 11 11 ASN HB2 H 3.90 . . 64 11 11 ASN HB3 H 2.24 . . 65 11 11 ASN HD21 H 7.04 . . 66 11 11 ASN HD22 H 6.34 . . 67 12 12 CYS H H 8.15 . . 68 12 12 CYS HA H 5.10 . . 69 12 12 CYS HB2 H 3.14 . . 70 12 12 CYS HB3 H 2.27 . . 71 13 13 VAL H H 8.22 . . 72 13 13 VAL HA H 4.49 . . 73 13 13 VAL HB H 2.57 . . 74 13 13 VAL HG1 H 0.52 . . 75 13 13 VAL HG2 H 0.48 . . 76 14 14 TYR H H 9.05 . . 77 14 14 TYR HA H 4.50 . . 78 14 14 TYR HB2 H 2.83 . . 79 14 14 TYR HB3 H 2.73 . . 80 14 14 TYR HD1 H 7.14 . . 81 14 14 TYR HD2 H 7.14 . . 82 14 14 TYR HE1 H 6.47 . . 83 14 14 TYR HE2 H 6.47 . . 84 15 15 HIS H H 8.65 . . 85 15 15 HIS HA H 5.11 . . 86 15 15 HIS HB2 H 3.28 . . 87 15 15 HIS HB3 H 3.22 . . 88 15 15 HIS HD2 H 8.58 . . 89 15 15 HIS HE1 H 7.40 . . 90 16 16 CYS H H 8.20 . . 91 16 16 CYS HA H 4.21 . . 92 16 16 CYS HB2 H 3.20 . . 93 16 16 CYS HB3 H 3.20 . . 94 17 17 ALA H H 8.88 . . 95 17 17 ALA HA H 4.55 . . 96 17 17 ALA HB H 1.35 . . 97 18 18 ARG H H 7.58 . . 98 18 18 ARG HA H 5.01 . . 99 18 18 ARG HB2 H 2.11 . . 100 18 18 ARG HB3 H 1.92 . . 101 18 18 ARG HD2 H 3.30 . . 102 18 18 ARG HD3 H 3.30 . . 103 18 18 ARG HE H 7.25 . . 104 18 18 ARG HG2 H 1.70 . . 105 18 18 ARG HG3 H 1.70 . . 106 19 19 ASP H H 9.01 . . 107 19 19 ASP HA H 4.15 . . 108 19 19 ASP HB2 H 2.88 . . 109 19 19 ASP HB3 H 2.69 . . 110 20 20 ALA H H 8.94 . . 111 20 20 ALA HA H 4.09 . . 112 20 20 ALA HB H 1.48 . . 113 21 21 TYR H H 6.82 . . 114 21 21 TYR HA H 4.32 . . 115 21 21 TYR HB2 H 3.39 . . 116 21 21 TYR HB3 H 2.96 . . 117 21 21 TYR HD1 H 7.11 . . 118 21 21 TYR HD2 H 7.11 . . 119 21 21 TYR HE1 H 6.81 . . 120 21 21 TYR HE2 H 6.81 . . 121 22 22 CYS H H 6.88 . . 122 22 22 CYS HA H 4.23 . . 123 22 22 CYS HB2 H 2.74 . . 124 22 22 CYS HB3 H 2.32 . . 125 23 23 ASN H H 9.16 . . 126 23 23 ASN HA H 4.02 . . 127 23 23 ASN HB2 H 2.84 . . 128 23 23 ASN HB3 H 2.79 . . 129 23 23 ASN HD21 H 7.66 . . 130 23 23 ASN HD22 H 6.91 . . 131 24 24 GLU H H 7.92 . . 132 24 24 GLU HA H 3.81 . . 133 24 24 GLU HB2 H 2.06 . . 134 24 24 GLU HB3 H 2.00 . . 135 24 24 GLU HG2 H 2.30 . . 136 24 24 GLU HG3 H 2.17 . . 137 25 25 LEU H H 7.51 . . 138 25 25 LEU HA H 3.76 . . 139 25 25 LEU HB2 H 1.32 . . 140 25 25 LEU HB3 H 0.99 . . 141 25 25 LEU HD1 H 0.26 . . 142 25 25 LEU HD2 H -0.12 . . 143 25 25 LEU HG H 0.85 . . 144 26 26 CYS H H 8.78 . . 145 26 26 CYS HA H 3.96 . . 146 26 26 CYS HB2 H 2.57 . . 147 26 26 CYS HB3 H 2.57 . . 148 27 27 THR H H 8.21 . . 149 27 27 THR HA H 4.29 . . 150 27 27 THR HB H 4.14 . . 151 27 27 THR HG2 H 1.12 . . 152 28 28 LYS H H 8.30 . . 153 28 28 LYS HA H 4.13 . . 154 28 28 LYS HB2 H 2.00 . . 155 28 28 LYS HB3 H 1.83 . . 156 28 28 LYS HD2 H 1.60 . . 157 28 28 LYS HD3 H 1.60 . . 158 28 28 LYS HE2 H 2.90 . . 159 28 28 LYS HE3 H 2.90 . . 160 28 28 LYS HG2 H 1.47 . . 161 28 28 LYS HG3 H 1.47 . . 162 28 28 LYS HZ H 7.50 . . 163 29 29 ASN H H 7.03 . . 164 29 29 ASN HA H 4.65 . . 165 29 29 ASN HB2 H 2.99 . . 166 29 29 ASN HB3 H 2.39 . . 167 29 29 ASN HD21 H 7.36 . . 168 29 29 ASN HD22 H 7.52 . . 169 30 30 GLY H H 7.69 . . 170 30 30 GLY HA2 H 4.15 . . 171 30 30 GLY HA3 H 3.74 . . 172 31 31 ALA H H 7.90 . . 173 31 31 ALA HA H 4.69 . . 174 31 31 ALA HB H 1.25 . . 175 32 32 LYS H H 7.84 . . 176 32 32 LYS HA H 4.14 . . 177 32 32 LYS HB2 H 1.78 . . 178 32 32 LYS HB3 H 1.67 . . 179 32 32 LYS HD2 H 1.54 . . 180 32 32 LYS HD3 H 1.54 . . 181 32 32 LYS HE2 H 2.99 . . 182 32 32 LYS HE3 H 2.99 . . 183 32 32 LYS HG2 H 1.45 . . 184 32 32 LYS HG3 H 1.45 . . 185 32 32 LYS HZ H 8.56 . . 186 33 33 SER H H 7.45 . . 187 33 33 SER HA H 4.50 . . 188 33 33 SER HB2 H 3.96 . . 189 33 33 SER HB3 H 3.91 . . 190 34 34 GLY H H 8.71 . . 191 34 34 GLY HA2 H 5.09 . . 192 34 34 GLY HA3 H 3.86 . . 193 35 35 SER H H 8.91 . . 194 35 35 SER HA H 4.60 . . 195 35 35 SER HB2 H 3.87 . . 196 35 35 SER HB3 H 3.80 . . 197 36 36 CYS H H 9.77 . . 198 36 36 CYS HA H 5.56 . . 199 36 36 CYS HB2 H 3.00 . . 200 36 36 CYS HB3 H 2.93 . . 201 37 37 PRO HA H 4.40 . . 202 37 37 PRO HB2 H 2.20 . . 203 37 37 PRO HB3 H 2.08 . . 204 37 37 PRO HD2 H 3.70 . . 205 37 37 PRO HD3 H 3.70 . . 206 37 37 PRO HG2 H 1.83 . . 207 37 37 PRO HG3 H 1.83 . . 208 38 38 TYR H H 8.06 . . 209 38 38 TYR HA H 3.93 . . 210 38 38 TYR HB2 H 2.93 . . 211 38 38 TYR HB3 H 2.76 . . 212 38 38 TYR HD1 H 6.89 . . 213 38 38 TYR HD2 H 6.89 . . 214 38 38 TYR HE1 H 6.77 . . 215 38 38 TYR HE2 H 6.77 . . 216 39 39 LEU H H 7.20 . . 217 39 39 LEU HA H 4.39 . . 218 39 39 LEU HB2 H 1.38 . . 219 39 39 LEU HB3 H 1.38 . . 220 39 39 LEU HD1 H 0.79 . . 221 39 39 LEU HD2 H 0.74 . . 222 39 39 LEU HG H 1.28 . . 223 40 40 GLY H H 8.03 . . 224 40 40 GLY HA2 H 4.18 . . 225 40 40 GLY HA3 H 3.60 . . 226 41 41 GLU H H 8.47 . . 227 41 41 GLU HA H 3.74 . . 228 41 41 GLU HB2 H 1.80 . . 229 41 41 GLU HB3 H 1.63 . . 230 41 41 GLU HG2 H 1.99 . . 231 41 41 GLU HG3 H 1.99 . . 232 42 42 HIS H H 7.52 . . 233 42 42 HIS HA H 4.47 . . 234 42 42 HIS HB2 H 2.80 . . 235 42 42 HIS HB3 H 2.57 . . 236 42 42 HIS HD2 H 8.30 . . 237 42 42 HIS HE1 H 7.11 . . 238 43 43 LYS H H 8.28 . . 239 43 43 LYS HA H 4.13 . . 240 43 43 LYS HB2 H 2.00 . . 241 43 43 LYS HB3 H 1.84 . . 242 43 43 LYS HD2 H 1.50 . . 243 43 43 LYS HD3 H 1.50 . . 244 43 43 LYS HG2 H 1.46 . . 245 43 43 LYS HG3 H 1.46 . . 246 44 44 PHE H H 8.92 . . 247 44 44 PHE HA H 3.85 . . 248 44 44 PHE HB2 H 2.73 . . 249 44 44 PHE HB3 H 2.67 . . 250 44 44 PHE HD1 H 7.00 . . 251 44 44 PHE HD2 H 7.00 . . 252 44 44 PHE HE1 H 6.79 . . 253 44 44 PHE HE2 H 6.79 . . 254 44 44 PHE HZ H 6.79 . . 255 45 45 ALA H H 7.45 . . 256 45 45 ALA HA H 5.39 . . 257 45 45 ALA HB H 1.31 . . 258 46 46 CYS H H 8.21 . . 259 46 46 CYS HA H 5.43 . . 260 46 46 CYS HB2 H 2.74 . . 261 46 46 CYS HB3 H 2.74 . . 262 47 47 TYR H H 9.23 . . 263 47 47 TYR HA H 4.48 . . 264 47 47 TYR HB2 H 2.68 . . 265 47 47 TYR HB3 H 2.49 . . 266 47 47 TYR HD1 H 5.81 . . 267 47 47 TYR HD2 H 5.81 . . 268 47 47 TYR HE1 H 6.43 . . 269 47 47 TYR HE2 H 6.43 . . 270 48 48 CYS H H 8.72 . . 271 48 48 CYS HA H 5.35 . . 272 48 48 CYS HB2 H 2.90 . . 273 48 48 CYS HB3 H 2.51 . . 274 49 49 LYS H H 8.08 . . 275 49 49 LYS HA H 4.48 . . 276 49 49 LYS HB2 H 1.63 . . 277 49 49 LYS HB3 H 1.46 . . 278 49 49 LYS HD2 H 1.28 . . 279 49 49 LYS HD3 H 1.28 . . 280 49 49 LYS HE2 H 2.98 . . 281 49 49 LYS HE3 H 2.98 . . 282 49 49 LYS HG2 H 1.08 . . 283 49 49 LYS HG3 H 1.08 . . 284 50 50 ASP H H 8.94 . . 285 50 50 ASP HA H 3.86 . . 286 50 50 ASP HB2 H 2.73 . . 287 50 50 ASP HB3 H 2.67 . . 288 51 51 LEU H H 8.83 . . 289 51 51 LEU HA H 4.15 . . 290 51 51 LEU HB2 H 1.97 . . 291 51 51 LEU HB3 H 1.07 . . 292 51 51 LEU HD1 H 0.88 . . 293 51 51 LEU HD2 H 0.65 . . 294 51 51 LEU HG H 1.70 . . 295 52 52 PRO HA H 4.33 . . 296 52 52 PRO HB2 H 2.32 . . 297 52 52 PRO HB3 H 2.02 . . 298 52 52 PRO HD2 H 3.76 . . 299 52 52 PRO HD3 H 3.55 . . 300 52 52 PRO HG2 H 2.39 . . 301 52 52 PRO HG3 H 2.11 . . 302 53 53 ASP H H 8.61 . . 303 53 53 ASP HA H 4.10 . . 304 53 53 ASP HB2 H 2.62 . . 305 53 53 ASP HB3 H 2.46 . . 306 54 54 ASN H H 8.10 . . 307 54 54 ASN HA H 4.49 . . 308 54 54 ASN HB2 H 2.98 . . 309 54 54 ASN HB3 H 2.68 . . 310 54 54 ASN HD21 H 7.55 . . 311 54 54 ASN HD22 H 6.77 . . 312 55 55 VAL H H 7.32 . . 313 55 55 VAL HA H 4.28 . . 314 55 55 VAL HB H 1.89 . . 315 55 55 VAL HG1 H 1.18 . . 316 55 55 VAL HG2 H 1.13 . . 317 56 56 PRO HA H 4.29 . . 318 56 56 PRO HB2 H 2.25 . . 319 56 56 PRO HB3 H 2.20 . . 320 56 56 PRO HD2 H 4.04 . . 321 56 56 PRO HD3 H 3.93 . . 322 56 56 PRO HG2 H 1.92 . . 323 56 56 PRO HG3 H 1.92 . . 324 57 57 ILE H H 7.75 . . 325 57 57 ILE HA H 4.91 . . 326 57 57 ILE HB H 1.82 . . 327 57 57 ILE HD1 H 0.72 . . 328 57 57 ILE HG12 H 1.17 . . 329 57 57 ILE HG13 H 0.90 . . 330 57 57 ILE HG2 H 0.65 . . 331 58 58 ARG H H 8.38 . . 332 58 58 ARG HA H 4.32 . . 333 58 58 ARG HB2 H 1.86 . . 334 58 58 ARG HB3 H 1.18 . . 335 58 58 ARG HD2 H 3.10 . . 336 58 58 ARG HD3 H 3.10 . . 337 58 58 ARG HE H 7.90 . . 338 58 58 ARG HG2 H 1.30 . . 339 58 58 ARG HG3 H 1.30 . . 340 59 59 VAL H H 9.36 . . 341 59 59 VAL HA H 4.88 . . 342 59 59 VAL HB H 2.38 . . 343 59 59 VAL HG1 H 0.94 . . 344 59 59 VAL HG2 H 0.80 . . 345 60 60 PRO HA H 4.29 . . 346 60 60 PRO HB2 H 2.24 . . 347 60 60 PRO HB3 H 2.16 . . 348 60 60 PRO HD2 H 3.70 . . 349 60 60 PRO HD3 H 3.81 . . 350 60 60 PRO HG2 H 1.90 . . 351 60 60 PRO HG3 H 1.81 . . 352 61 61 GLY H H 8.22 . . 353 61 61 GLY HA2 H 4.49 . . 354 61 61 GLY HA3 H 3.74 . . 355 62 62 LYS H H 8.55 . . 356 62 62 LYS HA H 4.43 . . 357 62 62 LYS HB2 H 1.78 . . 358 62 62 LYS HB3 H 1.74 . . 359 62 62 LYS HD2 H 1.69 . . 360 62 62 LYS HD3 H 1.69 . . 361 62 62 LYS HE2 H 3.00 . . 362 62 62 LYS HE3 H 3.00 . . 363 62 62 LYS HG2 H 1.44 . . 364 62 62 LYS HG3 H 1.44 . . 365 63 63 CYS H H 8.54 . . 366 63 63 CYS HA H 5.29 . . 367 63 63 CYS HB2 H 3.73 . . 368 63 63 CYS HB3 H 2.57 . . 369 64 64 HIS H H 9.10 . . 370 64 64 HIS HA H 4.72 . . 371 64 64 HIS HB2 H 3.36 . . 372 64 64 HIS HB3 H 3.00 . . 373 64 64 HIS HD2 H 7.24 . . 374 64 64 HIS HE1 H 8.40 . . stop_ save_