data_19300 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of protoxin-1 ; _BMRB_accession_number 19300 _BMRB_flat_file_name bmr19300.str _Entry_type original _Submission_date 2013-06-13 _Accession_date 2013-06-13 _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 Daly Norelle . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 81 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-28 original author . stop_ _Original_release_date 2014-04-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A tarantula-venom peptide antagonizes the TRPA1 nociceptor ion channel by binding to the S1-S4 gating domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24530065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gui Junhong . . 2 Liu Boyi . . 3 Cao Guan . . 4 Lipchik Andrew M. . 5 Perez Minervo . . 6 Dekan Zoltan . . 7 Mobli Mehdi . . 8 Daly Norelle L. . 9 Alewood Paul F. . 10 Parker Laurie L. . 11 King Glenn F. . 12 Zhou Yufeng . . 13 Jordt Sven-Eric . . 14 Nitabach Michael N. . stop_ _Journal_abbreviation 'Curr. Biol.' _Journal_volume 24 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 473 _Page_last 483 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name protoxin-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protoxin-1 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3999.598 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; ECRYWLGGCSAGQTCCKHLV CSRRHGWCVWDGTFS ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 CYS 3 ARG 4 TYR 5 TRP 6 LEU 7 GLY 8 GLY 9 CYS 10 SER 11 ALA 12 GLY 13 GLN 14 THR 15 CYS 16 CYS 17 LYS 18 HIS 19 LEU 20 VAL 21 CYS 22 SER 23 ARG 24 ARG 25 HIS 26 GLY 27 TRP 28 CYS 29 VAL 30 TRP 31 ASP 32 GLY 33 THR 34 PHE 35 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2M9L "Solution Structure Of Protoxin-1" 100.00 35 100.00 100.00 7.22e-16 SP P83480 "RecName: Full=Beta-theraphotoxin-Tp1a; Short=Beta-TRTX-Tp1a; AltName: Full=Protoxin-1; Short=ProTx-1; Short=ProTx-I; Short=ProT" 100.00 35 100.00 100.00 7.22e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'green velvet' 213387 Eukaryota Metazoa Thrixopelma pruriens 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 $entity 'chemical synthesis' . . . . . 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 $entity 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '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 stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0 . M pH 5 . 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 internal direct . . . 0.25 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.1 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' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H 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 protoxin-1 _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 GLU HA H 4.152 0.020 1 2 1 1 GLU HB2 H 2.165 0.020 1 3 1 1 GLU HB3 H 2.165 0.020 1 4 1 1 GLU HG2 H 2.520 0.020 1 5 1 1 GLU HG3 H 2.520 0.020 1 6 1 1 GLU CA C 55.261 0.400 1 7 1 1 GLU CB C 29.746 0.400 1 8 1 1 GLU CG C 34.131 0.400 1 9 2 2 CYS H H 8.701 0.020 1 10 2 2 CYS HA H 4.824 0.020 1 11 2 2 CYS HB2 H 2.813 0.020 2 12 2 2 CYS HB3 H 3.019 0.020 2 13 2 2 CYS N N 120.737 0.400 1 14 3 3 ARG H H 8.970 0.020 1 15 3 3 ARG HA H 4.378 0.020 1 16 3 3 ARG HB2 H 1.576 0.020 2 17 3 3 ARG HB3 H 1.849 0.020 2 18 3 3 ARG HG2 H 1.567 0.020 2 19 3 3 ARG HG3 H 1.894 0.020 2 20 3 3 ARG CA C 58.154 0.400 1 21 3 3 ARG CB C 31.725 0.400 1 22 3 3 ARG CG C 26.675 0.400 1 23 3 3 ARG N N 120.701 0.400 1 24 4 4 TYR H H 8.190 0.020 1 25 4 4 TYR HA H 4.290 0.020 1 26 4 4 TYR HB2 H 2.984 0.020 2 27 4 4 TYR HB3 H 3.233 0.020 2 28 4 4 TYR HD1 H 7.221 0.020 1 29 4 4 TYR HD2 H 7.221 0.020 1 30 4 4 TYR HE1 H 7.015 0.020 1 31 4 4 TYR HE2 H 7.015 0.020 1 32 4 4 TYR CA C 56.336 0.400 1 33 4 4 TYR CB C 39.097 0.400 1 34 4 4 TYR N N 122.006 0.400 1 35 5 5 TRP HA H 3.614 0.020 1 36 5 5 TRP HB2 H 2.355 0.020 2 37 5 5 TRP HB3 H 2.901 0.020 2 38 5 5 TRP HD1 H 6.695 0.020 1 39 5 5 TRP HE1 H 10.585 0.020 1 40 5 5 TRP HE3 H 7.453 0.020 1 41 5 5 TRP HZ2 H 7.247 0.020 1 42 5 5 TRP HZ3 H 7.151 0.020 1 43 5 5 TRP HH2 H 7.528 0.020 1 44 5 5 TRP CA C 59.486 0.400 1 45 5 5 TRP CB C 28.660 0.400 1 46 6 6 LEU H H 8.701 0.020 1 47 6 6 LEU HA H 2.960 0.020 1 48 6 6 LEU HB2 H 0.614 0.020 2 49 6 6 LEU HB3 H 1.266 0.020 2 50 6 6 LEU HG H -0.758 0.020 1 51 6 6 LEU HD1 H -0.541 0.020 2 52 6 6 LEU HD2 H -0.360 0.020 2 53 6 6 LEU CA C 57.019 0.400 1 54 6 6 LEU CB C 38.251 0.400 1 55 6 6 LEU CG C 25.483 0.400 1 56 6 6 LEU CD1 C 20.844 0.400 1 57 6 6 LEU CD2 C 23.869 0.400 1 58 6 6 LEU N N 121.148 0.400 1 59 7 7 GLY H H 8.947 0.020 1 60 7 7 GLY HA2 H 3.333 0.020 2 61 7 7 GLY HA3 H 4.038 0.020 2 62 7 7 GLY CA C 44.810 0.400 1 63 7 7 GLY N N 110.200 0.400 1 64 8 8 GLY H H 8.699 0.020 1 65 8 8 GLY HA2 H 3.826 0.020 2 66 8 8 GLY HA3 H 4.322 0.020 2 67 8 8 GLY CA C 46.602 0.400 1 68 8 8 GLY N N 110.973 0.400 1 69 9 9 CYS H H 8.407 0.020 1 70 9 9 CYS HA H 5.212 0.020 1 71 9 9 CYS HB2 H 2.948 0.020 2 72 9 9 CYS HB3 H 3.404 0.020 2 73 9 9 CYS CA C 55.180 0.400 1 74 9 9 CYS CB C 44.919 0.400 1 75 9 9 CYS N N 117.019 0.400 1 76 10 10 SER H H 8.180 0.020 1 77 10 10 SER HA H 4.384 0.020 1 78 10 10 SER HB2 H 4.003 0.020 2 79 10 10 SER HB3 H 4.102 0.020 2 80 10 10 SER CA C 59.172 0.400 1 81 10 10 SER CB C 63.793 0.400 1 82 10 10 SER N N 116.524 0.400 1 83 11 11 ALA H H 8.648 0.020 1 84 11 11 ALA HA H 4.459 0.020 1 85 11 11 ALA HB H 1.340 0.020 1 86 11 11 ALA CA C 52.665 0.400 1 87 11 11 ALA CB C 18.186 0.400 1 88 11 11 ALA N N 124.635 0.400 1 89 12 12 GLY H H 8.060 0.020 1 90 12 12 GLY HA2 H 3.801 0.020 2 91 12 12 GLY HA3 H 4.029 0.020 2 92 12 12 GLY CA C 45.331 0.400 1 93 12 12 GLY N N 106.219 0.400 1 94 13 13 GLN H H 8.394 0.020 1 95 13 13 GLN HA H 4.311 0.020 1 96 13 13 GLN HB2 H 1.979 0.020 1 97 13 13 GLN HB3 H 1.979 0.020 1 98 13 13 GLN HG2 H 2.377 0.020 2 99 13 13 GLN HG3 H 2.263 0.020 2 100 13 13 GLN HE21 H 6.882 0.020 2 101 13 13 GLN HE22 H 7.403 0.020 2 102 13 13 GLN CA C 56.154 0.400 1 103 13 13 GLN CB C 28.679 0.400 1 104 13 13 GLN CG C 33.644 0.400 1 105 13 13 GLN N N 121.578 0.400 1 106 14 14 THR H H 8.310 0.020 1 107 14 14 THR HA H 4.359 0.020 1 108 14 14 THR HB H 4.080 0.020 1 109 14 14 THR HG2 H 1.234 0.020 1 110 14 14 THR CA C 61.622 0.400 1 111 14 14 THR CB C 70.762 0.400 1 112 14 14 THR CG2 C 21.964 0.400 1 113 14 14 THR N N 115.982 0.400 1 114 15 15 CYS H H 8.996 0.020 1 115 15 15 CYS HA H 5.058 0.020 1 116 15 15 CYS HB2 H 2.510 0.020 2 117 15 15 CYS HB3 H 3.024 0.020 2 118 15 15 CYS CA C 54.875 0.400 1 119 15 15 CYS CB C 41.213 0.400 1 120 15 15 CYS N N 123.244 0.400 1 121 16 16 CYS H H 9.380 0.020 1 122 16 16 CYS HA H 4.554 0.020 1 123 16 16 CYS HB2 H 2.392 0.020 2 124 16 16 CYS HB3 H 3.442 0.020 2 125 16 16 CYS CA C 53.810 0.400 1 126 16 16 CYS CB C 39.668 0.400 1 127 16 16 CYS N N 121.708 0.400 1 128 17 17 LYS H H 7.931 0.020 1 129 17 17 LYS HA H 3.981 0.020 1 130 17 17 LYS HB2 H 1.504 0.020 2 131 17 17 LYS HB3 H 1.689 0.020 2 132 17 17 LYS HG2 H 0.992 0.020 2 133 17 17 LYS HG3 H 1.233 0.020 2 134 17 17 LYS HE2 H 2.911 0.020 1 135 17 17 LYS HE3 H 2.911 0.020 1 136 17 17 LYS CA C 58.334 0.400 1 137 17 17 LYS CB C 32.515 0.400 1 138 17 17 LYS CG C 24.558 0.400 1 139 17 17 LYS CE C 42.033 0.400 1 140 17 17 LYS N N 117.934 0.400 1 141 18 18 HIS H H 8.601 0.020 1 142 18 18 HIS HA H 4.380 0.020 1 143 18 18 HIS HB2 H 3.685 0.020 2 144 18 18 HIS HB3 H 4.062 0.020 2 145 18 18 HIS HD2 H 7.264 0.020 1 146 18 18 HIS HE1 H 8.648 0.020 1 147 18 18 HIS CA C 54.449 0.400 1 148 18 18 HIS CB C 26.835 0.400 1 149 18 18 HIS N N 112.381 0.400 1 150 19 19 LEU H H 8.094 0.020 1 151 19 19 LEU HA H 5.299 0.020 1 152 19 19 LEU HB2 H 2.135 0.020 2 153 19 19 LEU HB3 H 1.113 0.020 2 154 19 19 LEU HG H 1.223 0.020 1 155 19 19 LEU HD1 H 0.582 0.020 1 156 19 19 LEU HD2 H 0.582 0.020 1 157 19 19 LEU CA C 54.023 0.400 1 158 19 19 LEU CB C 45.355 0.400 1 159 19 19 LEU CG C 27.026 0.400 1 160 19 19 LEU CD1 C 27.336 0.400 1 161 19 19 LEU CD2 C 27.336 0.400 1 162 19 19 LEU N N 119.252 0.400 1 163 20 20 VAL H H 9.548 0.020 1 164 20 20 VAL HA H 4.508 0.020 1 165 20 20 VAL HB H 2.042 0.020 1 166 20 20 VAL HG1 H 0.870 0.020 1 167 20 20 VAL HG2 H 0.870 0.020 1 168 20 20 VAL CA C 59.261 0.400 1 169 20 20 VAL CB C 35.903 0.400 1 170 20 20 VAL N N 116.729 0.400 1 171 21 21 CYS H H 8.936 0.020 1 172 21 21 CYS HA H 4.603 0.020 1 173 21 21 CYS HB2 H 2.830 0.020 2 174 21 21 CYS HB3 H 3.029 0.020 2 175 21 21 CYS CA C 55.401 0.400 1 176 21 21 CYS CB C 39.360 0.400 1 177 21 21 CYS N N 123.437 0.400 1 178 22 22 SER H H 8.349 0.020 1 179 22 22 SER HA H 4.458 0.020 1 180 22 22 SER HB2 H 3.906 0.020 2 181 22 22 SER HB3 H 4.206 0.020 2 182 22 22 SER CA C 57.364 0.400 1 183 22 22 SER CB C 63.430 0.400 1 184 22 22 SER N N 124.898 0.400 1 185 23 23 ARG H H 9.009 0.020 1 186 23 23 ARG HA H 4.002 0.020 1 187 23 23 ARG HB2 H 1.800 0.020 2 188 23 23 ARG HB3 H 1.804 0.020 2 189 23 23 ARG HG2 H 1.611 0.020 2 190 23 23 ARG HG3 H 1.695 0.020 2 191 23 23 ARG HD2 H 3.168 0.020 1 192 23 23 ARG HD3 H 3.168 0.020 1 193 23 23 ARG HE H 7.186 0.020 1 194 23 23 ARG CA C 58.531 0.400 1 195 23 23 ARG CB C 29.601 0.400 1 196 23 23 ARG CG C 27.381 0.400 1 197 23 23 ARG CD C 43.039 0.400 1 198 23 23 ARG N N 132.391 0.400 1 199 24 24 ARG H H 7.945 0.020 1 200 24 24 ARG HA H 3.924 0.020 1 201 24 24 ARG HB2 H 1.132 0.020 2 202 24 24 ARG HB3 H 1.471 0.020 2 203 24 24 ARG HG2 H 1.044 0.020 2 204 24 24 ARG HG3 H 1.132 0.020 2 205 24 24 ARG HD2 H 2.962 0.020 1 206 24 24 ARG HD3 H 2.962 0.020 1 207 24 24 ARG HE H 7.135 0.020 1 208 24 24 ARG CA C 57.748 0.400 1 209 24 24 ARG CB C 30.406 0.400 1 210 24 24 ARG CG C 26.802 0.400 1 211 24 24 ARG CD C 42.794 0.400 1 212 24 24 ARG N N 117.241 0.400 1 213 25 25 HIS H H 7.326 0.020 1 214 25 25 HIS HA H 4.229 0.020 1 215 25 25 HIS HB2 H 0.687 0.020 2 216 25 25 HIS HB3 H 1.267 0.020 2 217 25 25 HIS HD2 H 6.967 0.020 1 218 25 25 HIS HE1 H 8.610 0.020 1 219 25 25 HIS CA C 54.951 0.400 1 220 25 25 HIS CB C 27.979 0.400 1 221 25 25 HIS N N 111.143 0.400 1 222 26 26 GLY H H 8.257 0.020 1 223 26 26 GLY HA2 H 3.680 0.020 2 224 26 26 GLY HA3 H 3.938 0.020 2 225 26 26 GLY CA C 46.592 0.400 1 226 26 26 GLY N N 106.585 0.400 1 227 27 27 TRP H H 6.816 0.020 1 228 27 27 TRP HA H 5.585 0.020 1 229 27 27 TRP HB2 H 2.547 0.020 2 230 27 27 TRP HB3 H 3.005 0.020 2 231 27 27 TRP HD1 H 6.805 0.020 1 232 27 27 TRP HE1 H 10.074 0.020 1 233 27 27 TRP HE3 H 7.379 0.020 1 234 27 27 TRP HZ2 H 6.967 0.020 1 235 27 27 TRP HZ3 H 7.080 0.020 1 236 27 27 TRP HH2 H 6.796 0.020 1 237 27 27 TRP CA C 54.798 0.400 1 238 27 27 TRP CB C 30.816 0.400 1 239 27 27 TRP N N 114.076 0.400 1 240 28 28 CYS H H 8.856 0.020 1 241 28 28 CYS HA H 5.028 0.020 1 242 28 28 CYS HB2 H 2.627 0.020 2 243 28 28 CYS HB3 H 3.114 0.020 2 244 28 28 CYS CA C 56.147 0.400 1 245 28 28 CYS CB C 41.586 0.400 1 246 28 28 CYS N N 120.417 0.400 1 247 29 29 VAL H H 9.648 0.020 1 248 29 29 VAL HA H 4.928 0.020 1 249 29 29 VAL HB H 2.627 0.020 1 250 29 29 VAL HG1 H 1.256 0.020 2 251 29 29 VAL HG2 H 0.992 0.020 2 252 29 29 VAL CA C 59.347 0.400 1 253 29 29 VAL CB C 35.527 0.400 1 254 29 29 VAL CG1 C 22.968 0.400 1 255 29 29 VAL CG2 C 18.687 0.400 1 256 29 29 VAL N N 117.638 0.400 1 257 30 30 TRP H H 7.875 0.020 1 258 30 30 TRP HA H 4.894 0.020 1 259 30 30 TRP HB2 H 3.051 0.020 2 260 30 30 TRP HB3 H 3.497 0.020 2 261 30 30 TRP HD1 H 6.987 0.020 1 262 30 30 TRP HE1 H 8.330 0.020 1 263 30 30 TRP HE3 H 7.725 0.020 1 264 30 30 TRP HZ3 H 7.014 0.020 1 265 30 30 TRP CA C 58.193 0.400 1 266 30 30 TRP CB C 29.880 0.400 1 267 30 30 TRP N N 120.857 0.400 1 268 31 31 ASP H H 8.813 0.020 1 269 31 31 ASP HA H 4.524 0.020 1 270 31 31 ASP HB2 H 2.625 0.020 2 271 31 31 ASP HB3 H 2.735 0.020 2 272 31 31 ASP CA C 54.155 0.400 1 273 31 31 ASP CB C 40.532 0.400 1 274 31 31 ASP N N 122.575 0.400 1 275 32 32 GLY H H 8.070 0.020 1 276 32 32 GLY HA2 H 3.692 0.020 2 277 32 32 GLY HA3 H 4.094 0.020 2 278 32 32 GLY CA C 45.732 0.400 1 279 33 33 THR H H 8.040 0.020 1 280 33 33 THR HA H 4.311 0.020 1 281 33 33 THR HB H 4.232 0.020 1 282 33 33 THR HG2 H 1.160 0.020 1 283 33 33 THR CA C 62.204 0.400 1 284 33 33 THR CB C 70.173 0.400 1 285 33 33 THR N N 113.474 0.400 1 286 34 34 PHE H H 8.282 0.020 1 287 34 34 PHE HA H 4.570 0.020 1 288 34 34 PHE HB2 H 2.946 0.020 2 289 34 34 PHE HB3 H 3.134 0.020 2 290 34 34 PHE HD1 H 7.135 0.020 1 291 34 34 PHE HD2 H 7.135 0.020 1 292 34 34 PHE HE1 H 7.238 0.020 1 293 34 34 PHE HE2 H 7.238 0.020 1 294 34 34 PHE CA C 57.902 0.400 1 295 34 34 PHE CB C 39.674 0.400 1 296 34 34 PHE N N 121.941 0.400 1 297 35 35 SER H H 7.744 0.020 1 298 35 35 SER HA H 4.198 0.020 1 299 35 35 SER HB2 H 3.821 0.020 1 300 35 35 SER HB3 H 3.821 0.020 1 301 35 35 SER CA C 59.509 0.400 1 302 35 35 SER CB C 64.940 0.400 1 303 35 35 SER N N 121.143 0.400 1 stop_ save_