data_16667 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the insecticidal toxin TaITX-1 ; _BMRB_accession_number 16667 _BMRB_flat_file_name bmr16667.str _Entry_type original _Submission_date 2010-01-07 _Accession_date 2010-01-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the insecticidal neurotoxin TaITX-1 determined using heteronuclear NMR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mobli Mehdi . . 2 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 280 "13C chemical shifts" 183 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-19 original BMRB . stop_ _Original_release_date 2015-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Weaponization of a hormone: recruitment of hyperglycemic hormone into the venom of spiders ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mobli Mehdi . . 2 Grimm Lena L. . 3 Low Chek-Fong . . 4 Volker Herzig . . 5 Bryan Fry G. . 6 King Glenn F. . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TaITX-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ta1a $Ta1a 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_Ta1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ta1a _Molecular_mass 5781.414 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'insecticidal neurotoxin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; SEPDEICRARMTHKEFNYKS NVCNGCGDQVAACEAECFRN DVYTACHEAQK ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 PRO 4 ASP 5 GLU 6 ILE 7 CYS 8 ARG 9 ALA 10 ARG 11 MET 12 THR 13 HIS 14 LYS 15 GLU 16 PHE 17 ASN 18 TYR 19 LYS 20 SER 21 ASN 22 VAL 23 CYS 24 ASN 25 GLY 26 CYS 27 GLY 28 ASP 29 GLN 30 VAL 31 ALA 32 ALA 33 CYS 34 GLU 35 ALA 36 GLU 37 CYS 38 PHE 39 ARG 40 ASN 41 ASP 42 VAL 43 TYR 44 THR 45 ALA 46 CYS 47 HIS 48 GLU 49 ALA 50 GLN 51 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2KSL "Structure Of The Insecticidal Toxin Taitx-1" 100.00 51 100.00 100.00 1.50e-28 EMBL CAA11839 "ITX-1 [Eratigena agrestis]" 98.04 68 100.00 100.00 5.77e-28 SP O46166 "RecName: Full=U1-agatoxin-Ta1a; Short=U1-AGTX-Ta1a; AltName: Full=Insecticidal toxin 1; Short=TaITX-1; Flags: Precursor" 98.04 68 100.00 100.00 5.77e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ta1a 'Hobo spider' 73900 Eukaryota Metazoa Tegenaria agrestis 'This toxin is from the North American Hobo spider (Tegenaria agrestis)' 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 $Ta1a 'recombinant technology' . Escherichia coli BL21 n/a 'The toxin was produced by overexpression in the periplasm of Escherichia coli.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ta1a 150 uM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ta1a 150 uM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task 'NOESY assignment' refinement 'structure solution' stop_ _Details 'CYANA was used for automated NOESY assignment and for structure calculation' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Spectrometer is equipped with a cryogenically cooled probe' save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 1 . mM pH 4.4 . pH pressure 1 . atm temperature 298 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N NOESY' '4D HCC(CO)NH' '3D 1H-13C NOESY' 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 Ta1a _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 SER HA H 4.190 0.030 1 2 1 1 SER HB2 H 4.004 0.030 2 3 1 1 SER HB3 H 3.900 0.030 2 4 1 1 SER C C 170.583 0.300 1 5 1 1 SER CA C 57.235 0.300 1 6 1 1 SER CB C 62.851 0.300 1 7 2 2 GLU H H 8.824 0.030 1 8 2 2 GLU HA H 4.708 0.030 1 9 2 2 GLU HB2 H 2.173 0.030 2 10 2 2 GLU HB3 H 1.941 0.030 2 11 2 2 GLU HG2 H 2.436 0.030 2 12 2 2 GLU HG3 H 1.919 0.030 2 13 2 2 GLU CA C 54.726 0.300 1 14 2 2 GLU CB C 29.336 0.300 1 15 2 2 GLU CG C 34.668 0.300 1 16 2 2 GLU N N 122.161 0.300 1 17 3 3 PRO HA H 4.354 0.030 1 18 3 3 PRO HB2 H 2.349 0.030 2 19 3 3 PRO HB3 H 1.896 0.030 2 20 3 3 PRO HD2 H 3.825 0.030 2 21 3 3 PRO HD3 H 3.726 0.030 2 22 3 3 PRO HG2 H 2.068 0.030 2 23 3 3 PRO HG3 H 1.935 0.030 2 24 3 3 PRO C C 176.901 0.300 1 25 3 3 PRO CA C 63.817 0.300 1 26 3 3 PRO CB C 32.167 0.300 1 27 3 3 PRO CD C 50.637 0.300 1 28 3 3 PRO CG C 27.608 0.300 1 29 4 4 ASP H H 8.398 0.030 1 30 4 4 ASP HA H 4.524 0.030 1 31 4 4 ASP HB2 H 2.801 0.030 2 32 4 4 ASP HB3 H 2.744 0.030 2 33 4 4 ASP C C 176.866 0.300 1 34 4 4 ASP CA C 54.491 0.300 1 35 4 4 ASP CB C 40.565 0.300 1 36 4 4 ASP N N 119.209 0.300 1 37 5 5 GLU H H 8.268 0.030 1 38 5 5 GLU HA H 3.967 0.030 1 39 5 5 GLU HB2 H 2.084 0.030 2 40 5 5 GLU HB3 H 2.084 0.030 2 41 5 5 GLU HG2 H 2.394 0.030 2 42 5 5 GLU HG3 H 2.394 0.030 2 43 5 5 GLU C C 178.465 0.300 1 44 5 5 GLU CA C 59.081 0.300 1 45 5 5 GLU CB C 29.202 0.300 1 46 5 5 GLU CG C 34.668 0.300 1 47 5 5 GLU N N 120.682 0.300 1 48 6 6 ILE H H 7.915 0.030 1 49 6 6 ILE HA H 3.919 0.030 1 50 6 6 ILE HB H 1.948 0.030 1 51 6 6 ILE HD1 H 0.868 0.030 1 52 6 6 ILE HG12 H 1.501 0.030 2 53 6 6 ILE HG13 H 1.246 0.030 2 54 6 6 ILE HG2 H 0.914 0.030 1 55 6 6 ILE C C 177.510 0.300 1 56 6 6 ILE CA C 63.119 0.300 1 57 6 6 ILE CB C 37.385 0.300 1 58 6 6 ILE CD1 C 12.489 0.300 1 59 6 6 ILE CG1 C 28.360 0.300 1 60 6 6 ILE CG2 C 17.405 0.300 1 61 6 6 ILE N N 119.515 0.300 1 62 7 7 CYS H H 7.815 0.030 1 63 7 7 CYS HA H 4.472 0.030 1 64 7 7 CYS HB2 H 3.195 0.030 2 65 7 7 CYS HB3 H 3.029 0.030 2 66 7 7 CYS C C 176.496 0.300 1 67 7 7 CYS CA C 56.504 0.300 1 68 7 7 CYS CB C 35.626 0.300 1 69 7 7 CYS N N 118.397 0.300 1 70 8 8 ARG H H 7.874 0.030 1 71 8 8 ARG HA H 3.612 0.030 1 72 8 8 ARG HB2 H 1.487 0.030 2 73 8 8 ARG HB3 H 1.365 0.030 2 74 8 8 ARG HD2 H 2.768 0.030 1 75 8 8 ARG HD3 H 2.768 0.030 1 76 8 8 ARG HG2 H 0.966 0.030 2 77 8 8 ARG HG3 H 0.691 0.030 2 78 8 8 ARG C C 177.805 0.300 1 79 8 8 ARG CA C 58.869 0.300 1 80 8 8 ARG CB C 30.063 0.300 1 81 8 8 ARG CD C 43.207 0.300 1 82 8 8 ARG CG C 27.700 0.300 1 83 8 8 ARG N N 117.151 0.300 1 84 9 9 ALA H H 7.625 0.030 1 85 9 9 ALA HA H 4.287 0.030 1 86 9 9 ALA HB H 1.477 0.030 1 87 9 9 ALA C C 178.754 0.300 1 88 9 9 ALA CA C 53.265 0.300 1 89 9 9 ALA CB C 18.561 0.300 1 90 9 9 ALA N N 117.813 0.300 1 91 10 10 ARG H H 7.578 0.030 1 92 10 10 ARG HA H 4.423 0.030 1 93 10 10 ARG HB2 H 2.117 0.030 2 94 10 10 ARG HB3 H 1.941 0.030 2 95 10 10 ARG HD2 H 3.231 0.030 1 96 10 10 ARG HD3 H 3.231 0.030 1 97 10 10 ARG HG2 H 1.881 0.030 2 98 10 10 ARG HG3 H 1.807 0.030 2 99 10 10 ARG C C 175.443 0.300 1 100 10 10 ARG CA C 56.250 0.300 1 101 10 10 ARG CB C 31.080 0.300 1 102 10 10 ARG CD C 43.808 0.300 1 103 10 10 ARG CG C 27.234 0.300 1 104 10 10 ARG N N 115.451 0.300 1 105 11 11 MET H H 7.568 0.030 1 106 11 11 MET HA H 4.860 0.030 1 107 11 11 MET HB2 H 2.261 0.030 1 108 11 11 MET HB3 H 2.159 0.030 1 109 11 11 MET HE H 2.205 0.030 1 110 11 11 MET HG2 H 2.796 0.030 1 111 11 11 MET HG3 H 2.668 0.030 1 112 11 11 MET C C 175.289 0.300 1 113 11 11 MET CA C 54.506 0.300 1 114 11 11 MET CB C 36.476 0.300 1 115 11 11 MET CE C 17.596 0.300 1 116 11 11 MET CG C 31.287 0.300 1 117 11 11 MET N N 117.366 0.300 1 118 12 12 THR H H 8.650 0.030 1 119 12 12 THR HA H 4.404 0.030 1 120 12 12 THR HB H 4.715 0.030 1 121 12 12 THR HG2 H 1.416 0.030 1 122 12 12 THR C C 173.336 0.300 1 123 12 12 THR CA C 61.471 0.300 1 124 12 12 THR CB C 70.657 0.300 1 125 12 12 THR CG2 C 21.785 0.300 1 126 12 12 THR N N 111.262 0.300 1 127 13 13 HIS H H 9.262 0.030 1 128 13 13 HIS HA H 4.461 0.030 1 129 13 13 HIS HB2 H 3.349 0.030 2 130 13 13 HIS HB3 H 3.339 0.030 2 131 13 13 HIS HD2 H 7.427 0.030 1 132 13 13 HIS C C 177.195 0.300 1 133 13 13 HIS CA C 58.903 0.300 1 134 13 13 HIS CB C 27.819 0.300 1 135 13 13 HIS N N 121.635 0.300 1 136 14 14 LYS H H 8.633 0.030 1 137 14 14 LYS HA H 4.049 0.030 1 138 14 14 LYS HB2 H 1.921 0.030 2 139 14 14 LYS HB3 H 1.759 0.030 2 140 14 14 LYS HD2 H 1.712 0.030 1 141 14 14 LYS HD3 H 1.712 0.030 1 142 14 14 LYS HE2 H 2.997 0.030 1 143 14 14 LYS HE3 H 2.997 0.030 1 144 14 14 LYS HG2 H 1.523 0.030 2 145 14 14 LYS HG3 H 1.396 0.030 2 146 14 14 LYS C C 179.157 0.300 1 147 14 14 LYS CA C 59.784 0.300 1 148 14 14 LYS CB C 32.668 0.300 1 149 14 14 LYS CD C 29.327 0.300 1 150 14 14 LYS CE C 41.863 0.300 1 151 14 14 LYS CG C 25.014 0.300 1 152 14 14 LYS N N 118.397 0.300 1 153 15 15 GLU H H 7.861 0.030 1 154 15 15 GLU HA H 4.094 0.030 1 155 15 15 GLU HB2 H 2.088 0.030 2 156 15 15 GLU HB3 H 1.951 0.030 2 157 15 15 GLU HG2 H 2.279 0.030 2 158 15 15 GLU HG3 H 2.279 0.030 2 159 15 15 GLU C C 177.762 0.300 1 160 15 15 GLU CA C 59.355 0.300 1 161 15 15 GLU CB C 29.596 0.300 1 162 15 15 GLU CG C 36.471 0.300 1 163 15 15 GLU N N 121.037 0.300 1 164 16 16 PHE H H 8.516 0.030 1 165 16 16 PHE HA H 3.997 0.030 1 166 16 16 PHE HB2 H 3.213 0.030 2 167 16 16 PHE HB3 H 3.055 0.030 2 168 16 16 PHE HD1 H 7.338 0.030 1 169 16 16 PHE HD2 H 7.338 0.030 1 170 16 16 PHE HE1 H 7.338 0.030 1 171 16 16 PHE HE2 H 7.338 0.030 1 172 16 16 PHE C C 178.682 0.300 1 173 16 16 PHE CA C 62.597 0.300 1 174 16 16 PHE CB C 39.702 0.300 1 175 16 16 PHE N N 120.149 0.300 1 176 17 17 ASN H H 8.624 0.030 1 177 17 17 ASN HA H 4.261 0.030 1 178 17 17 ASN HB2 H 2.803 0.030 1 179 17 17 ASN HB3 H 2.803 0.030 1 180 17 17 ASN HD21 H 7.595 0.030 2 181 17 17 ASN HD22 H 6.854 0.030 2 182 17 17 ASN C C 177.005 0.300 1 183 17 17 ASN CA C 55.923 0.300 1 184 17 17 ASN CB C 37.715 0.300 1 185 17 17 ASN N N 119.838 0.300 1 186 17 17 ASN ND2 N 110.703 0.300 1 187 18 18 TYR H H 7.997 0.030 1 188 18 18 TYR HA H 4.071 0.030 1 189 18 18 TYR HB2 H 3.162 0.030 2 190 18 18 TYR HB3 H 3.038 0.030 2 191 18 18 TYR HD1 H 6.977 0.030 1 192 18 18 TYR HD2 H 6.977 0.030 1 193 18 18 TYR HE1 H 6.584 0.030 1 194 18 18 TYR HE2 H 6.584 0.030 1 195 18 18 TYR C C 177.859 0.300 1 196 18 18 TYR CA C 61.821 0.300 1 197 18 18 TYR CB C 38.283 0.300 1 198 18 18 TYR N N 121.063 0.300 1 199 19 19 LYS H H 8.252 0.030 1 200 19 19 LYS HA H 3.609 0.030 1 201 19 19 LYS HB2 H 0.337 0.030 2 202 19 19 LYS HB3 H -0.089 0.030 2 203 19 19 LYS HD2 H 1.500 0.030 2 204 19 19 LYS HD3 H 1.223 0.030 2 205 19 19 LYS HE2 H 2.691 0.030 2 206 19 19 LYS HE3 H 2.649 0.030 2 207 19 19 LYS HG2 H 0.938 0.030 2 208 19 19 LYS HG3 H 0.500 0.030 2 209 19 19 LYS C C 178.082 0.300 1 210 19 19 LYS CA C 60.680 0.300 1 211 19 19 LYS CB C 29.428 0.300 1 212 19 19 LYS CD C 26.465 0.300 1 213 19 19 LYS CE C 42.112 0.300 1 214 19 19 LYS CG C 30.294 0.300 1 215 19 19 LYS N N 119.374 0.300 1 216 20 20 SER H H 7.980 0.030 1 217 20 20 SER HA H 3.957 0.030 1 218 20 20 SER HB2 H 3.747 0.030 2 219 20 20 SER HB3 H 3.559 0.030 2 220 20 20 SER C C 175.959 0.300 1 221 20 20 SER CA C 62.343 0.300 1 222 20 20 SER CB C 62.363 0.300 1 223 20 20 SER N N 114.080 0.300 1 224 21 21 ASN H H 7.709 0.030 1 225 21 21 ASN HA H 4.369 0.030 1 226 21 21 ASN HB2 H 2.844 0.030 2 227 21 21 ASN HB3 H 2.725 0.030 2 228 21 21 ASN HD21 H 7.552 0.030 2 229 21 21 ASN HD22 H 6.839 0.030 2 230 21 21 ASN C C 178.556 0.300 1 231 21 21 ASN CA C 56.363 0.300 1 232 21 21 ASN CB C 37.890 0.300 1 233 21 21 ASN N N 120.580 0.300 1 234 21 21 ASN ND2 N 113.268 0.300 1 235 22 22 VAL H H 7.717 0.030 1 236 22 22 VAL HA H 3.555 0.030 1 237 22 22 VAL HB H 2.390 0.030 1 238 22 22 VAL HG1 H 0.674 0.030 1 239 22 22 VAL HG2 H 0.398 0.030 1 240 22 22 VAL C C 179.895 0.300 1 241 22 22 VAL CA C 65.821 0.300 1 242 22 22 VAL CB C 31.086 0.300 1 243 22 22 VAL CG1 C 21.969 0.300 1 244 22 22 VAL CG2 C 21.340 0.300 1 245 22 22 VAL N N 122.434 0.300 1 246 23 23 CYS H H 8.010 0.030 1 247 23 23 CYS HA H 4.789 0.030 1 248 23 23 CYS HB2 H 3.394 0.030 2 249 23 23 CYS HB3 H 3.170 0.030 2 250 23 23 CYS C C 177.565 0.300 1 251 23 23 CYS CA C 54.946 0.300 1 252 23 23 CYS CB C 34.644 0.300 1 253 23 23 CYS N N 116.991 0.300 1 254 24 24 ASN H H 9.022 0.030 1 255 24 24 ASN HA H 4.494 0.030 1 256 24 24 ASN HB2 H 2.821 0.030 1 257 24 24 ASN HB3 H 2.821 0.030 1 258 24 24 ASN HD21 H 7.533 0.030 2 259 24 24 ASN HD22 H 6.904 0.030 2 260 24 24 ASN C C 177.298 0.300 1 261 24 24 ASN CA C 56.289 0.300 1 262 24 24 ASN CB C 37.969 0.300 1 263 24 24 ASN N N 120.135 0.300 1 264 24 24 ASN ND2 N 111.666 0.300 1 265 25 25 GLY H H 7.577 0.030 1 266 25 25 GLY HA2 H 4.389 0.030 2 267 25 25 GLY HA3 H 3.818 0.030 2 268 25 25 GLY C C 173.417 0.300 1 269 25 25 GLY CA C 45.056 0.300 1 270 25 25 GLY N N 105.598 0.300 1 271 26 26 CYS H H 7.749 0.030 1 272 26 26 CYS HA H 4.600 0.030 1 273 26 26 CYS HB2 H 3.283 0.030 2 274 26 26 CYS HB3 H 3.085 0.030 2 275 26 26 CYS C C 175.698 0.300 1 276 26 26 CYS CA C 53.566 0.300 1 277 26 26 CYS CB C 40.592 0.300 1 278 26 26 CYS N N 121.520 0.300 1 279 27 27 GLY H H 8.059 0.030 1 280 27 27 GLY HA2 H 3.932 0.030 2 281 27 27 GLY HA3 H 3.761 0.030 2 282 27 27 GLY C C 175.397 0.300 1 283 27 27 GLY CA C 46.923 0.300 1 284 27 27 GLY N N 109.986 0.300 1 285 28 28 ASP H H 8.948 0.030 1 286 28 28 ASP HA H 4.759 0.030 1 287 28 28 ASP HB2 H 3.005 0.030 2 288 28 28 ASP HB3 H 2.895 0.030 2 289 28 28 ASP C C 176.664 0.300 1 290 28 28 ASP CA C 54.364 0.300 1 291 28 28 ASP CB C 39.235 0.300 1 292 28 28 ASP N N 124.440 0.300 1 293 29 29 GLN H H 7.985 0.030 1 294 29 29 GLN HA H 4.714 0.030 1 295 29 29 GLN HB2 H 2.392 0.030 2 296 29 29 GLN HB3 H 2.170 0.030 2 297 29 29 GLN HE21 H 7.369 0.030 2 298 29 29 GLN HE22 H 6.934 0.030 2 299 29 29 GLN HG2 H 2.392 0.030 2 300 29 29 GLN HG3 H 2.234 0.030 2 301 29 29 GLN C C 175.513 0.300 1 302 29 29 GLN CA C 55.453 0.300 1 303 29 29 GLN CB C 28.865 0.300 1 304 29 29 GLN CG C 34.165 0.300 1 305 29 29 GLN N N 117.773 0.300 1 306 29 29 GLN NE2 N 111.516 0.300 1 307 30 30 VAL H H 7.268 0.030 1 308 30 30 VAL HA H 3.527 0.030 1 309 30 30 VAL HB H 2.146 0.030 1 310 30 30 VAL HG1 H 0.969 0.030 1 311 30 30 VAL HG2 H 0.924 0.030 1 312 30 30 VAL C C 176.273 0.300 1 313 30 30 VAL CA C 66.646 0.300 1 314 30 30 VAL CB C 31.439 0.300 1 315 30 30 VAL CG1 C 21.060 0.300 1 316 30 30 VAL CG2 C 19.720 0.300 1 317 30 30 VAL N N 119.133 0.300 1 318 31 31 ALA H H 8.066 0.030 1 319 31 31 ALA HA H 4.094 0.030 1 320 31 31 ALA HB H 1.382 0.030 1 321 31 31 ALA C C 181.051 0.300 1 322 31 31 ALA CA C 55.190 0.300 1 323 31 31 ALA CB C 17.739 0.300 1 324 31 31 ALA N N 121.702 0.300 1 325 32 32 ALA H H 8.054 0.030 1 326 32 32 ALA HA H 4.074 0.030 1 327 32 32 ALA HB H 1.444 0.030 1 328 32 32 ALA C C 179.502 0.300 1 329 32 32 ALA CA C 54.428 0.300 1 330 32 32 ALA CB C 18.504 0.300 1 331 32 32 ALA N N 122.065 0.300 1 332 33 33 CYS H H 8.395 0.030 1 333 33 33 CYS HA H 4.100 0.030 1 334 33 33 CYS HB2 H 3.632 0.030 2 335 33 33 CYS HB3 H 3.010 0.030 2 336 33 33 CYS C C 175.655 0.300 1 337 33 33 CYS CA C 59.550 0.300 1 338 33 33 CYS CB C 35.636 0.300 1 339 33 33 CYS N N 117.076 0.300 1 340 34 34 GLU H H 7.642 0.030 1 341 34 34 GLU HA H 3.770 0.030 1 342 34 34 GLU HB2 H 1.964 0.030 2 343 34 34 GLU HB3 H 1.753 0.030 2 344 34 34 GLU HG2 H 2.841 0.030 2 345 34 34 GLU HG3 H 2.383 0.030 2 346 34 34 GLU C C 176.568 0.300 1 347 34 34 GLU CA C 56.286 0.300 1 348 34 34 GLU CB C 28.828 0.300 1 349 34 34 GLU CG C 33.878 0.300 1 350 34 34 GLU N N 115.879 0.300 1 351 35 35 ALA H H 6.987 0.030 1 352 35 35 ALA HA H 4.008 0.030 1 353 35 35 ALA HB H 1.426 0.030 1 354 35 35 ALA C C 177.343 0.300 1 355 35 35 ALA CA C 53.578 0.300 1 356 35 35 ALA CB C 19.297 0.300 1 357 35 35 ALA N N 122.233 0.300 1 358 36 36 GLU H H 9.005 0.030 1 359 36 36 GLU HA H 3.860 0.030 1 360 36 36 GLU HB2 H 2.241 0.030 2 361 36 36 GLU HB3 H 2.200 0.030 2 362 36 36 GLU HG2 H 2.391 0.030 1 363 36 36 GLU HG3 H 2.391 0.030 1 364 36 36 GLU C C 177.920 0.300 1 365 36 36 GLU CA C 55.940 0.300 1 366 36 36 GLU CB C 25.831 0.300 1 367 36 36 GLU CG C 34.414 0.300 1 368 36 36 GLU N N 116.238 0.300 1 369 37 37 CYS H H 8.812 0.030 1 370 37 37 CYS HA H 3.988 0.030 1 371 37 37 CYS HB2 H 3.265 0.030 2 372 37 37 CYS HB3 H 2.790 0.030 2 373 37 37 CYS C C 173.637 0.300 1 374 37 37 CYS CA C 53.965 0.300 1 375 37 37 CYS CB C 34.844 0.300 1 376 37 37 CYS N N 117.571 0.300 1 377 38 38 PHE H H 6.677 0.030 1 378 38 38 PHE HA H 4.114 0.030 1 379 38 38 PHE HB2 H 2.943 0.030 2 380 38 38 PHE HB3 H 2.668 0.030 2 381 38 38 PHE HD1 H 7.136 0.030 1 382 38 38 PHE HD2 H 7.136 0.030 1 383 38 38 PHE HE1 H 6.974 0.030 1 384 38 38 PHE HE2 H 6.974 0.030 1 385 38 38 PHE HZ H 6.956 0.030 1 386 38 38 PHE C C 174.558 0.300 1 387 38 38 PHE CA C 59.550 0.300 1 388 38 38 PHE CB C 36.524 0.300 1 389 38 38 PHE N N 109.257 0.300 1 390 39 39 ARG H H 7.609 0.030 1 391 39 39 ARG HA H 4.563 0.030 1 392 39 39 ARG HB2 H 1.950 0.030 1 393 39 39 ARG HB3 H 1.950 0.030 1 394 39 39 ARG HD2 H 3.252 0.030 1 395 39 39 ARG HD3 H 3.252 0.030 1 396 39 39 ARG HG2 H 1.754 0.030 2 397 39 39 ARG HG3 H 1.571 0.030 2 398 39 39 ARG C C 173.941 0.300 1 399 39 39 ARG CA C 54.528 0.300 1 400 39 39 ARG CB C 27.663 0.300 1 401 39 39 ARG CD C 43.572 0.300 1 402 39 39 ARG CG C 26.868 0.300 1 403 39 39 ARG N N 123.805 0.300 1 404 40 40 ASN H H 7.801 0.030 1 405 40 40 ASN HA H 4.920 0.030 1 406 40 40 ASN HB2 H 2.791 0.030 2 407 40 40 ASN HB3 H 2.770 0.030 2 408 40 40 ASN HD21 H 7.097 0.030 2 409 40 40 ASN HD22 H 7.749 0.030 2 410 40 40 ASN C C 174.602 0.300 1 411 40 40 ASN CA C 53.216 0.300 1 412 40 40 ASN CB C 41.302 0.300 1 413 40 40 ASN N N 115.781 0.300 1 414 40 40 ASN ND2 N 121.342 0.300 1 415 41 41 ASP H H 8.893 0.030 1 416 41 41 ASP HA H 4.661 0.030 1 417 41 41 ASP HB2 H 2.883 0.030 2 418 41 41 ASP HB3 H 2.775 0.030 2 419 41 41 ASP C C 177.965 0.300 1 420 41 41 ASP CA C 56.274 0.300 1 421 41 41 ASP CB C 40.507 0.300 1 422 41 41 ASP N N 117.432 0.300 1 423 42 42 VAL H H 9.067 0.030 1 424 42 42 VAL HA H 3.766 0.030 1 425 42 42 VAL HB H 2.171 0.030 1 426 42 42 VAL HG1 H 0.955 0.030 1 427 42 42 VAL HG2 H 0.955 0.030 1 428 42 42 VAL C C 178.301 0.300 1 429 42 42 VAL CA C 66.376 0.300 1 430 42 42 VAL CB C 31.103 0.300 1 431 42 42 VAL CG1 C 22.414 0.300 1 432 42 42 VAL N N 127.223 0.300 1 433 43 43 TYR H H 9.226 0.030 1 434 43 43 TYR HA H 4.254 0.030 1 435 43 43 TYR HB2 H 3.883 0.030 2 436 43 43 TYR HB3 H 3.064 0.030 2 437 43 43 TYR HD1 H 7.169 0.030 1 438 43 43 TYR HD2 H 7.169 0.030 1 439 43 43 TYR HE1 H 6.739 0.030 1 440 43 43 TYR HE2 H 6.739 0.030 1 441 43 43 TYR C C 177.881 0.300 1 442 43 43 TYR CA C 63.288 0.300 1 443 43 43 TYR CB C 37.693 0.300 1 444 43 43 TYR N N 123.195 0.300 1 445 44 44 THR H H 7.455 0.030 1 446 44 44 THR HA H 3.695 0.030 1 447 44 44 THR HB H 4.239 0.030 1 448 44 44 THR HG2 H 1.285 0.030 1 449 44 44 THR C C 175.956 0.300 1 450 44 44 THR CA C 66.471 0.300 1 451 44 44 THR CB C 68.465 0.300 1 452 44 44 THR CG2 C 22.250 0.300 1 453 44 44 THR N N 113.505 0.300 1 454 45 45 ALA H H 7.567 0.030 1 455 45 45 ALA HA H 4.142 0.030 1 456 45 45 ALA HB H 1.527 0.030 1 457 45 45 ALA C C 181.041 0.300 1 458 45 45 ALA CA C 55.278 0.300 1 459 45 45 ALA CB C 18.061 0.300 1 460 45 45 ALA N N 124.106 0.300 1 461 46 46 CYS H H 8.953 0.030 1 462 46 46 CYS HA H 4.141 0.030 1 463 46 46 CYS HB2 H 2.957 0.030 2 464 46 46 CYS HB3 H 2.587 0.030 2 465 46 46 CYS C C 176.389 0.300 1 466 46 46 CYS CA C 59.007 0.300 1 467 46 46 CYS CB C 39.492 0.300 1 468 46 46 CYS N N 118.854 0.300 1 469 47 47 HIS H H 8.791 0.030 1 470 47 47 HIS HA H 4.030 0.030 1 471 47 47 HIS HB2 H 3.105 0.030 2 472 47 47 HIS HB3 H 2.515 0.030 2 473 47 47 HIS HD2 H 7.396 0.030 1 474 47 47 HIS C C 176.888 0.300 1 475 47 47 HIS CA C 58.236 0.300 1 476 47 47 HIS CB C 27.998 0.300 1 477 47 47 HIS N N 118.564 0.300 1 478 48 48 GLU H H 8.193 0.030 1 479 48 48 GLU HA H 3.948 0.030 1 480 48 48 GLU HB2 H 2.119 0.030 2 481 48 48 GLU HB3 H 2.119 0.030 2 482 48 48 GLU HG2 H 2.524 0.030 2 483 48 48 GLU HG3 H 2.524 0.030 2 484 48 48 GLU C C 176.747 0.300 1 485 48 48 GLU CA C 57.795 0.300 1 486 48 48 GLU CB C 28.521 0.300 1 487 48 48 GLU CG C 34.680 0.300 1 488 48 48 GLU N N 119.070 0.300 1 489 49 49 ALA H H 7.401 0.030 1 490 49 49 ALA HA H 4.253 0.030 1 491 49 49 ALA HB H 1.450 0.030 1 492 49 49 ALA C C 177.408 0.300 1 493 49 49 ALA CA C 52.775 0.300 1 494 49 49 ALA CB C 19.180 0.300 1 495 49 49 ALA N N 119.805 0.300 1 496 50 50 GLN H H 7.407 0.030 1 497 50 50 GLN HA H 4.214 0.030 1 498 50 50 GLN HB2 H 2.151 0.030 2 499 50 50 GLN HB3 H 1.958 0.030 2 500 50 50 GLN HE21 H 7.375 0.030 2 501 50 50 GLN HE22 H 6.684 0.030 2 502 50 50 GLN HG2 H 2.372 0.030 2 503 50 50 GLN HG3 H 2.317 0.030 2 504 50 50 GLN C C 175.186 0.300 1 505 50 50 GLN CA C 55.742 0.300 1 506 50 50 GLN CB C 29.081 0.300 1 507 50 50 GLN CG C 34.054 0.300 1 508 50 50 GLN N N 117.360 0.300 1 509 50 50 GLN NE2 N 112.083 0.300 1 510 51 51 LYS H H 7.876 0.030 1 511 51 51 LYS HA H 4.124 0.030 1 512 51 51 LYS HB2 H 1.799 0.030 2 513 51 51 LYS HB3 H 1.733 0.030 2 514 51 51 LYS HG2 H 1.409 0.030 1 515 51 51 LYS HG3 H 1.409 0.030 1 516 51 51 LYS CA C 57.378 0.300 1 517 51 51 LYS CB C 33.156 0.300 1 518 51 51 LYS N N 125.284 0.300 1 stop_ save_