data_25774 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments and Structure Determination for spider toxin, U4-agatoxin-Ao1a ; _BMRB_accession_number 25774 _BMRB_flat_file_name bmr25774.str _Entry_type original _Submission_date 2015-08-27 _Accession_date 2015-08-27 _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 Pineda Sandy S. . 2 Chin Yanni K-Y . 3 Mobli Mehdi S. . 4 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" 171 "13C chemical shifts" 124 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 original BMRB . stop_ _Original_release_date 2016-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa ; _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 Pineda Sandy S. . 2 Chin Yanni K-Y . 3 Senff Sebastian . . 4 Mobli Mehdi . . 5 Escoubas Pierre . . 6 Nicholson Graham . . 7 Kass Quentin . . 8 Fry Bryan G. . 9 Mattick John S. . 10 King Glenn F. . stop_ _Journal_abbreviation 'Nat Commun' _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 'spider toxin, U4-agatoxin-Ao1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'spider toxin, U4-agatoxin-Ao1a' $U4-agatoxin-Ao1a 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_U4-agatoxin-Ao1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common U4-agatoxin-Ao1a _Molecular_mass 3429.153 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GYCAEKGIKCHNIHCCSGLT CKCKGSSCVCRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 TYR 3 3 CYS 4 4 ALA 5 5 GLU 6 6 LYS 7 7 GLY 8 8 ILE 9 9 LYS 10 10 CYS 11 11 HIS 12 12 ASN 13 13 ILE 14 14 HIS 15 15 CYS 16 16 CYS 17 17 SER 18 18 GLY 19 19 LEU 20 20 THR 21 21 CYS 22 22 LYS 23 23 CYS 24 24 LYS 25 25 GLY 26 26 SER 27 27 SER 28 28 CYS 29 29 VAL 30 30 CYS 31 31 ARG 32 32 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $U4-agatoxin-Ao1a spiders 293813 Eukaryota Metazoa Agelena orientalis 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 $U4-agatoxin-Ao1a 'recombinant technology' . Escherichia coli . 'pLICC vector' 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 $U4-agatoxin-Ao1a 300 uM '[U-99% 13C; U-99% 15N]' D2O 5 % 'natural abundance' MES 20 mM 'natural abundance' DSS 10 uM 'natural abundance' 'sodium azide' 5 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version talos+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Obtain dihedral angle restraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version . loop_ _Vendor _Address _Electronic_address 'Hoch JC' . . stop_ loop_ _Task 'processing NUS data' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . 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 DSS H 1 'methyl protons' ppm 0.00 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D HNCO' '4D HCC(CO)NH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'spider toxin, U4-agatoxin-Ao1a' _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 GLY HA2 H 3.845 0.02 2 2 1 1 GLY HA3 H 3.794 0.02 2 3 1 1 GLY CA C 43.323 0.3 1 4 2 2 TYR HA H 4.663 0.02 1 5 2 2 TYR HB2 H 3.000 0.02 2 6 2 2 TYR HB3 H 3.000 0.02 2 7 2 2 TYR HD1 H 7.116 0.02 3 8 2 2 TYR HD2 H 7.116 0.02 3 9 2 2 TYR HE1 H 6.819 0.02 3 10 2 2 TYR HE2 H 6.819 0.02 3 11 2 2 TYR C C 174.244 0.3 1 12 2 2 TYR CA C 58.213 0.3 1 13 2 2 TYR CB C 38.908 0.3 1 14 2 2 TYR CD1 C 133.206 0.3 1 15 2 2 TYR CD2 C 133.206 0.3 1 16 2 2 TYR CE1 C 118.415 0.3 1 17 2 2 TYR CE2 C 118.415 0.3 1 18 3 3 CYS H H 7.731 0.02 1 19 3 3 CYS HA H 4.654 0.02 1 20 3 3 CYS HB2 H 2.894 0.02 2 21 3 3 CYS HB3 H 2.788 0.02 2 22 3 3 CYS C C 171.612 0.3 1 23 3 3 CYS CA C 53.192 0.3 1 24 3 3 CYS CB C 43.550 0.3 1 25 3 3 CYS N N 117.243 0.2 1 26 4 4 ALA H H 8.741 0.02 1 27 4 4 ALA HA H 4.350 0.02 1 28 4 4 ALA HB H 1.209 0.02 1 29 4 4 ALA C C 174.551 0.3 1 30 4 4 ALA CA C 51.686 0.3 1 31 4 4 ALA CB C 20.708 0.3 1 32 4 4 ALA N N 124.308 0.2 1 33 5 5 GLU H H 7.485 0.02 1 34 5 5 GLU HA H 4.059 0.02 1 35 5 5 GLU HB2 H 2.232 0.02 2 36 5 5 GLU HB3 H 1.751 0.02 2 37 5 5 GLU HG2 H 2.383 0.02 2 38 5 5 GLU HG3 H 2.300 0.02 2 39 5 5 GLU C C 174.552 0.3 1 40 5 5 GLU CA C 55.118 0.3 1 41 5 5 GLU CB C 30.822 0.3 1 42 5 5 GLU CG C 36.918 0.3 1 43 5 5 GLU N N 122.139 0.2 1 44 6 6 LYS H H 8.305 0.02 1 45 6 6 LYS HA H 3.579 0.02 1 46 6 6 LYS HB2 H 1.746 0.02 2 47 6 6 LYS HB3 H 1.746 0.02 2 48 6 6 LYS HG2 H 1.422 0.02 2 49 6 6 LYS HG3 H 1.422 0.02 2 50 6 6 LYS HD2 H 1.768 0.02 2 51 6 6 LYS HD3 H 1.650 0.02 2 52 6 6 LYS HE2 H 2.980 0.02 2 53 6 6 LYS HE3 H 2.980 0.02 2 54 6 6 LYS C C 177.718 0.3 1 55 6 6 LYS CA C 58.722 0.3 1 56 6 6 LYS CB C 32.151 0.3 1 57 6 6 LYS CG C 24.616 0.3 1 58 6 6 LYS CD C 29.599 0.3 1 59 6 6 LYS CE C 41.865 0.3 1 60 6 6 LYS N N 118.547 0.2 1 61 7 7 GLY H H 9.325 0.02 1 62 7 7 GLY HA2 H 4.230 0.02 2 63 7 7 GLY HA3 H 3.436 0.02 2 64 7 7 GLY C C 173.076 0.3 1 65 7 7 GLY CA C 45.337 0.3 1 66 7 7 GLY N N 112.594 0.2 1 67 8 8 ILE H H 7.891 0.02 1 68 8 8 ILE HA H 4.273 0.02 1 69 8 8 ILE HB H 2.357 0.02 1 70 8 8 ILE HG12 H 1.324 0.02 2 71 8 8 ILE HG13 H 1.206 0.02 2 72 8 8 ILE HG2 H 1.170 0.02 1 73 8 8 ILE HD1 H 0.741 0.02 1 74 8 8 ILE C C 175.536 0.3 1 75 8 8 ILE CA C 57.706 0.3 1 76 8 8 ILE CB C 35.159 0.3 1 77 8 8 ILE CG1 C 27.171 0.3 1 78 8 8 ILE CG2 C 17.152 0.3 1 79 8 8 ILE CD1 C 9.168 0.3 1 80 8 8 ILE N N 123.445 0.2 1 81 9 9 LYS H H 8.048 0.02 1 82 9 9 LYS HA H 4.893 0.02 1 83 9 9 LYS HB2 H 2.298 0.02 2 84 9 9 LYS HB3 H 1.963 0.02 2 85 9 9 LYS HG2 H 1.801 0.02 2 86 9 9 LYS HG3 H 1.596 0.02 2 87 9 9 LYS HD2 H 1.838 0.02 2 88 9 9 LYS HD3 H 1.809 0.02 2 89 9 9 LYS HE2 H 3.043 0.02 2 90 9 9 LYS HE3 H 3.043 0.02 2 91 9 9 LYS C C 177.569 0.3 1 92 9 9 LYS CA C 57.835 0.3 1 93 9 9 LYS CB C 33.578 0.3 1 94 9 9 LYS CG C 25.964 0.3 1 95 9 9 LYS CD C 29.699 0.3 1 96 9 9 LYS CE C 42.220 0.3 1 97 9 9 LYS N N 124.612 0.2 1 98 10 10 CYS H H 7.932 0.02 1 99 10 10 CYS HA H 5.239 0.02 1 100 10 10 CYS HB2 H 3.741 0.02 2 101 10 10 CYS HB3 H 3.058 0.02 2 102 10 10 CYS C C 173.923 0.3 1 103 10 10 CYS CA C 55.007 0.3 1 104 10 10 CYS CB C 44.349 0.3 1 105 10 10 CYS N N 113.935 0.2 1 106 11 11 HIS H H 8.308 0.02 1 107 11 11 HIS HA H 4.377 0.02 1 108 11 11 HIS HB2 H 3.104 0.02 2 109 11 11 HIS HB3 H 3.061 0.02 2 110 11 11 HIS HD2 H 7.041 0.02 1 111 11 11 HIS HE1 H 7.823 0.02 1 112 11 11 HIS C C 176.326 0.3 1 113 11 11 HIS CA C 58.730 0.3 1 114 11 11 HIS CB C 29.516 0.3 1 115 11 11 HIS CD2 C 120.512 0.3 1 116 11 11 HIS CE1 C 139.454 0.3 1 117 11 11 HIS N N 119.702 0.2 1 118 12 12 ASN H H 7.848 0.02 1 119 12 12 ASN HA H 4.695 0.02 1 120 12 12 ASN HB2 H 2.760 0.02 2 121 12 12 ASN HB3 H 2.628 0.02 2 122 12 12 ASN HD21 H 7.460 0.02 2 123 12 12 ASN HD22 H 6.701 0.02 2 124 12 12 ASN C C 173.674 0.3 1 125 12 12 ASN CA C 52.527 0.3 1 126 12 12 ASN CB C 38.942 0.3 1 127 12 12 ASN N N 115.611 0.2 1 128 12 12 ASN ND2 N 110.848 0.2 1 129 13 13 ILE H H 7.054 0.02 1 130 13 13 ILE HA H 4.261 0.02 1 131 13 13 ILE HB H 1.708 0.02 1 132 13 13 ILE HG12 H 1.416 0.02 2 133 13 13 ILE HG13 H 1.140 0.02 2 134 13 13 ILE HG2 H 0.800 0.02 1 135 13 13 ILE HD1 H 0.729 0.02 1 136 13 13 ILE C C 172.744 0.3 1 137 13 13 ILE CA C 59.618 0.3 1 138 13 13 ILE CB C 40.504 0.3 1 139 13 13 ILE CG1 C 27.375 0.3 1 140 13 13 ILE CG2 C 17.263 0.3 1 141 13 13 ILE CD1 C 13.771 0.3 1 142 13 13 ILE N N 118.184 0.2 1 143 14 14 HIS H H 8.013 0.02 1 144 14 14 HIS HA H 4.717 0.02 1 145 14 14 HIS HB2 H 3.193 0.02 2 146 14 14 HIS HB3 H 3.193 0.02 2 147 14 14 HIS HD2 H 7.230 0.02 1 148 14 14 HIS HE1 H 8.332 0.02 1 149 14 14 HIS C C 175.954 0.3 1 150 14 14 HIS CA C 54.895 0.3 1 151 14 14 HIS CB C 29.829 0.3 1 152 14 14 HIS CD2 C 119.802 0.3 1 153 14 14 HIS CE1 C 137.186 0.3 1 154 14 14 HIS N N 120.609 0.2 1 155 15 15 CYS H H 9.081 0.02 1 156 15 15 CYS HA H 5.127 0.02 1 157 15 15 CYS HB2 H 3.113 0.02 2 158 15 15 CYS HB3 H 2.524 0.02 2 159 15 15 CYS C C 176.395 0.3 1 160 15 15 CYS CA C 55.568 0.3 1 161 15 15 CYS CB C 40.338 0.3 1 162 15 15 CYS N N 119.563 0.2 1 163 16 16 CYS H H 9.281 0.02 1 164 16 16 CYS HA H 4.522 0.02 1 165 16 16 CYS HB2 H 3.386 0.02 2 166 16 16 CYS HB3 H 2.423 0.02 2 167 16 16 CYS C C 172.736 0.3 1 168 16 16 CYS CA C 54.177 0.3 1 169 16 16 CYS CB C 40.089 0.3 1 170 16 16 CYS N N 121.881 0.2 1 171 17 17 SER H H 8.285 0.02 1 172 17 17 SER HA H 4.172 0.02 1 173 17 17 SER HB2 H 3.838 0.02 2 174 17 17 SER HB3 H 3.838 0.02 2 175 17 17 SER C C 175.157 0.3 1 176 17 17 SER CA C 60.333 0.3 1 177 17 17 SER CB C 63.147 0.3 1 178 17 17 SER N N 113.412 0.2 1 179 18 18 GLY H H 8.859 0.02 1 180 18 18 GLY HA2 H 4.267 0.02 2 181 18 18 GLY HA3 H 3.676 0.02 2 182 18 18 GLY C C 173.845 0.3 1 183 18 18 GLY CA C 44.973 0.3 1 184 18 18 GLY N N 113.633 0.2 1 185 19 19 LEU H H 7.740 0.02 1 186 19 19 LEU HA H 4.835 0.02 1 187 19 19 LEU HB2 H 2.099 0.02 2 188 19 19 LEU HB3 H 1.156 0.02 2 189 19 19 LEU HG H 1.402 0.02 1 190 19 19 LEU HD1 H 0.789 0.02 2 191 19 19 LEU HD2 H 0.680 0.02 2 192 19 19 LEU C C 175.853 0.3 1 193 19 19 LEU CA C 53.244 0.3 1 194 19 19 LEU CB C 44.962 0.3 1 195 19 19 LEU CG C 26.728 0.3 1 196 19 19 LEU CD1 C 26.600 0.3 2 197 19 19 LEU CD2 C 23.218 0.3 2 198 19 19 LEU N N 120.281 0.2 1 199 20 20 THR H H 9.200 0.02 1 200 20 20 THR HA H 4.466 0.02 1 201 20 20 THR HB H 3.850 0.02 1 202 20 20 THR HG2 H 1.133 0.02 1 203 20 20 THR C C 172.641 0.3 1 204 20 20 THR CA C 61.354 0.3 1 205 20 20 THR CB C 71.582 0.3 1 206 20 20 THR CG2 C 21.438 0.3 1 207 20 20 THR N N 115.828 0.2 1 208 21 21 CYS H H 9.090 0.02 1 209 21 21 CYS HA H 4.649 0.02 1 210 21 21 CYS HB2 H 3.378 0.02 2 211 21 21 CYS HB3 H 2.988 0.02 2 212 21 21 CYS C C 173.243 0.3 1 213 21 21 CYS CA C 55.419 0.3 1 214 21 21 CYS CB C 38.426 0.3 1 215 21 21 CYS N N 126.487 0.2 1 216 22 22 LYS H H 8.597 0.02 1 217 22 22 LYS HA H 4.690 0.02 1 218 22 22 LYS HB2 H 1.823 0.02 2 219 22 22 LYS HB3 H 1.737 0.02 2 220 22 22 LYS HG2 H 1.410 0.02 2 221 22 22 LYS HG3 H 1.316 0.02 2 222 22 22 LYS HD2 H 1.673 0.02 2 223 22 22 LYS HD3 H 1.581 0.02 2 224 22 22 LYS HE2 H 2.896 0.02 2 225 22 22 LYS HE3 H 2.857 0.02 2 226 22 22 LYS C C 176.568 0.3 1 227 22 22 LYS CA C 55.210 0.3 1 228 22 22 LYS CB C 34.223 0.3 1 229 22 22 LYS CG C 25.007 0.3 1 230 22 22 LYS CD C 29.219 0.3 1 231 22 22 LYS CE C 42.042 0.3 1 232 22 22 LYS N N 131.945 0.2 1 233 23 23 CYS H H 9.120 0.02 1 234 23 23 CYS HA H 5.535 0.02 1 235 23 23 CYS HB2 H 2.978 0.02 2 236 23 23 CYS HB3 H 2.917 0.02 2 237 23 23 CYS C C 174.228 0.3 1 238 23 23 CYS CA C 55.640 0.3 1 239 23 23 CYS CB C 46.201 0.3 1 240 23 23 CYS N N 125.050 0.2 1 241 24 24 LYS H H 8.648 0.02 1 242 24 24 LYS HA H 4.431 0.02 1 243 24 24 LYS HB2 H 1.850 0.02 2 244 24 24 LYS HB3 H 1.730 0.02 2 245 24 24 LYS HG2 H 1.415 0.02 2 246 24 24 LYS HG3 H 1.330 0.02 2 247 24 24 LYS C C 176.675 0.3 1 248 24 24 LYS CA C 55.898 0.3 1 249 24 24 LYS CB C 33.498 0.3 1 250 24 24 LYS CG C 24.660 0.3 1 251 24 24 LYS N N 126.053 0.2 1 252 25 25 GLY H H 9.088 0.02 1 253 25 25 GLY HA2 H 4.042 0.02 2 254 25 25 GLY HA3 H 3.683 0.02 2 255 25 25 GLY C C 175.184 0.3 1 256 25 25 GLY CA C 46.929 0.3 1 257 25 25 GLY N N 117.994 0.2 1 258 26 26 SER H H 8.861 0.02 1 259 26 26 SER HA H 4.450 0.02 1 260 26 26 SER HB2 H 4.045 0.02 2 261 26 26 SER HB3 H 3.890 0.02 2 262 26 26 SER C C 174.020 0.3 1 263 26 26 SER CA C 58.716 0.3 1 264 26 26 SER CB C 63.592 0.3 1 265 26 26 SER N N 120.829 0.2 1 266 27 27 SER H H 7.768 0.02 1 267 27 27 SER HA H 4.776 0.02 1 268 27 27 SER HB2 H 3.973 0.02 2 269 27 27 SER HB3 H 3.813 0.02 2 270 27 27 SER C C 173.631 0.3 1 271 27 27 SER CA C 57.139 0.3 1 272 27 27 SER CB C 63.868 0.3 1 273 27 27 SER N N 116.445 0.2 1 274 28 28 CYS H H 8.526 0.02 1 275 28 28 CYS HA H 5.358 0.02 1 276 28 28 CYS HB2 H 2.782 0.02 2 277 28 28 CYS HB3 H 2.534 0.02 2 278 28 28 CYS C C 174.356 0.3 1 279 28 28 CYS CA C 55.348 0.3 1 280 28 28 CYS CB C 46.564 0.3 1 281 28 28 CYS N N 127.587 0.2 1 282 29 29 VAL H H 8.506 0.02 1 283 29 29 VAL HA H 4.695 0.02 1 284 29 29 VAL HB H 1.688 0.02 1 285 29 29 VAL HG1 H 0.758 0.02 2 286 29 29 VAL HG2 H 0.785 0.02 2 287 29 29 VAL C C 175.385 0.3 1 288 29 29 VAL CA C 60.263 0.3 1 289 29 29 VAL CB C 37.251 0.3 1 290 29 29 VAL CG1 C 21.478 0.3 2 291 29 29 VAL CG2 C 20.219 0.3 2 292 29 29 VAL N N 121.407 0.2 1 293 30 30 CYS H H 8.074 0.02 1 294 30 30 CYS HA H 5.017 0.02 1 295 30 30 CYS HB2 H 3.245 0.02 2 296 30 30 CYS HB3 H 2.613 0.02 2 297 30 30 CYS C C 175.349 0.3 1 298 30 30 CYS CA C 55.851 0.3 1 299 30 30 CYS CB C 40.564 0.3 1 300 30 30 CYS N N 122.386 0.2 1 301 31 31 ARG H H 9.523 0.02 1 302 31 31 ARG HA H 4.734 0.02 1 303 31 31 ARG HB2 H 2.077 0.02 2 304 31 31 ARG HB3 H 1.687 0.02 2 305 31 31 ARG HG2 H 1.777 0.02 2 306 31 31 ARG HG3 H 1.688 0.02 2 307 31 31 ARG HD2 H 3.259 0.02 2 308 31 31 ARG HD3 H 3.100 0.02 2 309 31 31 ARG C C 174.392 0.3 1 310 31 31 ARG CA C 54.271 0.3 1 311 31 31 ARG CB C 34.450 0.3 1 312 31 31 ARG CG C 26.525 0.3 1 313 31 31 ARG CD C 43.502 0.3 1 314 31 31 ARG N N 124.994 0.2 1 315 32 32 LYS H H 8.360 0.02 1 316 32 32 LYS HA H 4.274 0.02 1 317 32 32 LYS HB2 H 1.816 0.02 2 318 32 32 LYS HB3 H 1.638 0.02 2 319 32 32 LYS HG2 H 1.454 0.02 2 320 32 32 LYS HG3 H 1.454 0.02 2 321 32 32 LYS HE2 H 2.990 0.02 2 322 32 32 LYS HE3 H 2.990 0.02 2 323 32 32 LYS CA C 58.562 0.3 1 324 32 32 LYS CB C 33.313 0.3 1 325 32 32 LYS CG C 25.309 0.3 1 326 32 32 LYS N N 126.503 0.2 1 stop_ save_