data_25568 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of VSTx1 ; _BMRB_accession_number 25568 _BMRB_flat_file_name bmr25568.str _Entry_type original _Submission_date 2015-04-12 _Accession_date 2015-04-12 _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 Lau Carus HY . 2 King Glenn F. . 3 Mobli Mehdi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 220 "13C chemical shifts" 154 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-22 update BMRB 'update entry citation' 2016-02-29 original author 'original release' stop_ _Original_release_date 2016-02-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular basis of the interaction between gating modifier spider toxins and the voltage sensor of voltage-gated ion channels ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27677715 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lau Carus H.Y. . 2 King Glenn F. . 3 Mobli Mehdi . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34333 _Page_last 34333 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VSTx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 4096.852 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; SECGKFMWKCKNSNDCCKDL VCSSRWKWCVLASPF ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 CYS 4 GLY 5 LYS 6 PHE 7 MET 8 TRP 9 LYS 10 CYS 11 LYS 12 ASN 13 SER 14 ASN 15 ASP 16 CYS 17 CYS 18 LYS 19 ASP 20 LEU 21 VAL 22 CYS 23 SER 24 SER 25 ARG 26 TRP 27 LYS 28 TRP 29 CYS 30 VAL 31 LEU 32 ALA 33 SER 34 PRO 35 PHE 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 _Details $entity Spiders 432528 Eukaryota Metazoa Grammostola rosea 'Spider venom peptide -theraphotoxin-Gr3a' 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 'recombinant technology' . Escherichia coli . pLIC 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 'sodium acetate' 20 mM 'natural abundance' $entity 1.7 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version 3 loop_ _Vendor _Address _Electronic_address 'Jeffrey C. Hoch * Alan S. Stern' 'University of Connecticut Health CenteR, CT, USA' hoch@uchc.edu stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Equipped with cryogenically cooled probe' 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_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 '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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal 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 '3D HNCO' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 entity _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 4.183 0.03 1 2 1 1 SER HB2 H 4.017 0.03 2 3 1 1 SER HB3 H 3.957 0.03 2 4 1 1 SER C C 168.928 0.3 1 5 1 1 SER CA C 57.390 0.3 1 6 1 1 SER CB C 63.065 0.3 1 7 2 2 GLU H H 8.802 0.03 1 8 2 2 GLU HA H 4.501 0.03 1 9 2 2 GLU HB2 H 2.128 0.03 2 10 2 2 GLU HB3 H 2.019 0.03 2 11 2 2 GLU HG2 H 2.362 0.03 2 12 2 2 GLU HG3 H 2.362 0.03 2 13 2 2 GLU C C 173.747 0.3 1 14 2 2 GLU CA C 56.086 0.3 1 15 2 2 GLU CB C 30.592 0.3 1 16 2 2 GLU CG C 35.515 0.3 1 17 2 2 GLU N N 121.648 0.2 1 18 3 3 CYS H H 8.252 0.03 1 19 3 3 CYS HA H 4.568 0.03 1 20 3 3 CYS HB2 H 2.821 0.03 2 21 3 3 CYS HB3 H 3.073 0.03 2 22 3 3 CYS C C 171.833 0.3 1 23 3 3 CYS CA C 54.337 0.3 1 24 3 3 CYS CB C 41.809 0.3 1 25 3 3 CYS N N 119.267 0.2 1 26 4 4 GLY H H 8.642 0.03 1 27 4 4 GLY HA2 H 3.886 0.03 2 28 4 4 GLY HA3 H 3.886 0.03 2 29 4 4 GLY CA C 46.766 0.3 1 30 4 4 GLY N N 107.188 0.2 1 31 5 5 LYS H H 5.250 0.03 1 32 5 5 LYS HA H 3.978 0.03 1 33 5 5 LYS HB2 H 0.506 0.03 2 34 5 5 LYS HB3 H 1.740 0.03 2 35 5 5 LYS HG2 H 0.936 0.03 2 36 5 5 LYS HG3 H 0.786 0.03 2 37 5 5 LYS HD2 H 1.410 0.03 2 38 5 5 LYS HD3 H 1.352 0.03 2 39 5 5 LYS HE2 H 2.860 0.03 2 40 5 5 LYS HE3 H 2.799 0.03 2 41 5 5 LYS C C 172.710 0.3 1 42 5 5 LYS CA C 54.483 0.3 1 43 5 5 LYS CB C 32.688 0.3 1 44 5 5 LYS CG C 25.423 0.3 1 45 5 5 LYS CD C 29.281 0.3 1 46 5 5 LYS CE C 42.216 0.3 1 47 5 5 LYS N N 124.281 0.2 1 48 6 6 PHE H H 8.141 0.03 1 49 6 6 PHE HA H 4.077 0.03 1 50 6 6 PHE HB2 H 3.104 0.03 2 51 6 6 PHE HB3 H 2.771 0.03 2 52 6 6 PHE HD1 H 7.281 0.03 3 53 6 6 PHE HD2 H 7.281 0.03 3 54 6 6 PHE HE1 H 7.470 0.03 3 55 6 6 PHE HE2 H 7.470 0.03 3 56 6 6 PHE HZ H 7.326 0.03 1 57 6 6 PHE C C 174.609 0.3 1 58 6 6 PHE CA C 59.363 0.3 1 59 6 6 PHE CB C 38.968 0.3 1 60 6 6 PHE CD1 C 131.744 0.3 3 61 6 6 PHE CE1 C 131.545 0.3 3 62 6 6 PHE CZ C 130.000 0.3 1 63 6 6 PHE N N 119.437 0.2 1 64 7 7 MET H H 9.152 0.03 1 65 7 7 MET HA H 2.968 0.03 1 66 7 7 MET HB2 H 1.630 0.03 2 67 7 7 MET HB3 H 1.450 0.03 2 68 7 7 MET HG2 H 0.288 0.03 2 69 7 7 MET HG3 H 0.654 0.03 2 70 7 7 MET HE H 1.131 0.03 1 71 7 7 MET C C 174.035 0.3 1 72 7 7 MET CA C 58.125 0.3 1 73 7 7 MET CB C 29.062 0.3 1 74 7 7 MET CG C 31.668 0.3 1 75 7 7 MET CE C 15.688 0.3 1 76 7 7 MET N N 118.789 0.2 1 77 8 8 TRP H H 8.796 0.03 1 78 8 8 TRP HA H 4.626 0.03 1 79 8 8 TRP HB2 H 3.309 0.03 2 80 8 8 TRP HB3 H 3.410 0.03 2 81 8 8 TRP HD1 H 7.098 0.03 1 82 8 8 TRP HE1 H 10.343 0.03 1 83 8 8 TRP HE3 H 7.854 0.03 1 84 8 8 TRP HZ2 H 7.549 0.03 1 85 8 8 TRP HZ3 H 7.170 0.03 1 86 8 8 TRP HH2 H 7.296 0.03 1 87 8 8 TRP C C 174.497 0.3 1 88 8 8 TRP CA C 57.397 0.3 1 89 8 8 TRP CB C 28.697 0.3 1 90 8 8 TRP CD1 C 126.332 0.3 1 91 8 8 TRP CE3 C 121.196 0.3 1 92 8 8 TRP CZ2 C 114.752 0.3 1 93 8 8 TRP CZ3 C 122.740 0.3 1 94 8 8 TRP CH2 C 125.285 0.3 1 95 8 8 TRP N N 122.588 0.2 1 96 8 8 TRP NE1 N 130.578 0.2 1 97 9 9 LYS H H 8.289 0.03 1 98 9 9 LYS HA H 4.639 0.03 1 99 9 9 LYS HB2 H 1.847 0.03 2 100 9 9 LYS HB3 H 1.918 0.03 2 101 9 9 LYS HG2 H 1.657 0.03 2 102 9 9 LYS HG3 H 1.605 0.03 2 103 9 9 LYS HD2 H 1.801 0.03 2 104 9 9 LYS HD3 H 1.801 0.03 2 105 9 9 LYS HE2 H 3.097 0.03 2 106 9 9 LYS HE3 H 3.097 0.03 2 107 9 9 LYS C C 173.588 0.3 1 108 9 9 LYS CA C 57.251 0.3 1 109 9 9 LYS CB C 32.559 0.3 1 110 9 9 LYS CG C 24.739 0.3 1 111 9 9 LYS CD C 28.893 0.3 1 112 9 9 LYS CE C 42.073 0.3 1 113 9 9 LYS N N 121.982 0.2 1 114 10 10 CYS H H 8.131 0.03 1 115 10 10 CYS HA H 5.000 0.03 1 116 10 10 CYS HB2 H 3.274 0.03 2 117 10 10 CYS HB3 H 3.274 0.03 2 118 10 10 CYS C C 170.732 0.3 1 119 10 10 CYS CA C 53.609 0.3 1 120 10 10 CYS CB C 47.345 0.3 1 121 10 10 CYS N N 115.637 0.2 1 122 11 11 LYS H H 9.543 0.03 1 123 11 11 LYS HA H 4.429 0.03 1 124 11 11 LYS HB2 H 1.860 0.03 2 125 11 11 LYS HB3 H 1.860 0.03 2 126 11 11 LYS HG2 H 1.489 0.03 2 127 11 11 LYS HG3 H 1.417 0.03 2 128 11 11 LYS HD2 H 1.715 0.03 2 129 11 11 LYS HD3 H 1.715 0.03 2 130 11 11 LYS HE2 H 3.003 0.03 2 131 11 11 LYS HE3 H 3.003 0.03 2 132 11 11 LYS C C 174.737 0.3 1 133 11 11 LYS CA C 57.470 0.3 1 134 11 11 LYS CB C 34.015 0.3 1 135 11 11 LYS CG C 24.994 0.3 1 136 11 11 LYS CD C 29.071 0.3 1 137 11 11 LYS CE C 41.886 0.3 1 138 11 11 LYS N N 119.567 0.2 1 139 12 12 ASN H H 8.125 0.03 1 140 12 12 ASN HA H 4.723 0.03 1 141 12 12 ASN HB2 H 3.004 0.03 2 142 12 12 ASN HB3 H 2.962 0.03 2 143 12 12 ASN HD21 H 7.715 0.03 2 144 12 12 ASN HD22 H 6.959 0.03 2 145 12 12 ASN C C 174.896 0.3 1 146 12 12 ASN CA C 52.079 0.3 1 147 12 12 ASN CB C 40.935 0.3 1 148 12 12 ASN N N 115.051 0.2 1 149 12 12 ASN ND2 N 114.531 0.2 1 150 13 13 SER H H 9.317 0.03 1 151 13 13 SER HA H 4.116 0.03 1 152 13 13 SER HB2 H 4.170 0.03 2 153 13 13 SER HB3 H 4.052 0.03 2 154 13 13 SER C C 173.269 0.3 1 155 13 13 SER CA C 63.151 0.3 1 156 13 13 SER CB C 62.968 0.3 1 157 13 13 SER N N 117.741 0.2 1 158 14 14 ASN H H 8.579 0.03 1 159 14 14 ASN HA H 4.648 0.03 1 160 14 14 ASN HB2 H 2.922 0.03 2 161 14 14 ASN HB3 H 2.876 0.03 2 162 14 14 ASN HD21 H 7.588 0.03 2 163 14 14 ASN HD22 H 6.949 0.03 2 164 14 14 ASN C C 174.242 0.3 1 165 14 14 ASN CA C 55.139 0.3 1 166 14 14 ASN CB C 37.439 0.3 1 167 14 14 ASN N N 119.511 0.2 1 168 14 14 ASN ND2 N 112.906 0.2 1 169 15 15 ASP H H 7.797 0.03 1 170 15 15 ASP HA H 4.687 0.03 1 171 15 15 ASP HB2 H 3.131 0.03 2 172 15 15 ASP HB3 H 3.037 0.03 2 173 15 15 ASP C C 175.614 0.3 1 174 15 15 ASP CA C 55.721 0.3 1 175 15 15 ASP CB C 42.465 0.3 1 176 15 15 ASP N N 116.823 0.2 1 177 16 16 CYS H H 7.816 0.03 1 178 16 16 CYS HA H 5.083 0.03 1 179 16 16 CYS HB2 H 2.791 0.03 2 180 16 16 CYS HB3 H 3.205 0.03 2 181 16 16 CYS C C 172.327 0.3 1 182 16 16 CYS CA C 53.682 0.3 1 183 16 16 CYS CB C 41.809 0.3 1 184 16 16 CYS N N 118.609 0.2 1 185 17 17 CYS H H 9.560 0.03 1 186 17 17 CYS HA H 4.511 0.03 1 187 17 17 CYS HB2 H 3.339 0.03 2 188 17 17 CYS HB3 H 2.497 0.03 2 189 17 17 CYS C C 170.811 0.3 1 190 17 17 CYS CA C 54.483 0.3 1 191 17 17 CYS CB C 40.134 0.3 1 192 17 17 CYS N N 120.994 0.2 1 193 18 18 LYS H H 8.004 0.03 1 194 18 18 LYS HA H 4.052 0.03 1 195 18 18 LYS HB2 H 1.805 0.03 2 196 18 18 LYS HB3 H 1.690 0.03 2 197 18 18 LYS HG2 H 1.431 0.03 2 198 18 18 LYS HG3 H 1.431 0.03 2 199 18 18 LYS HD2 H 1.710 0.03 2 200 18 18 LYS HD3 H 1.649 0.03 2 201 18 18 LYS HE2 H 3.003 0.03 2 202 18 18 LYS HE3 H 3.003 0.03 2 203 18 18 LYS C C 174.322 0.3 1 204 18 18 LYS CA C 58.562 0.3 1 205 18 18 LYS CB C 32.631 0.3 1 206 18 18 LYS CG C 24.393 0.3 1 207 18 18 LYS CD C 29.185 0.3 1 208 18 18 LYS CE C 42.251 0.3 1 209 18 18 LYS N N 118.089 0.2 1 210 19 19 ASP H H 8.715 0.03 1 211 19 19 ASP HA H 4.295 0.03 1 212 19 19 ASP HB2 H 3.143 0.03 2 213 19 19 ASP HB3 H 2.882 0.03 2 214 19 19 ASP C C 172.790 0.3 1 215 19 19 ASP CA C 56.741 0.3 1 216 19 19 ASP CB C 38.677 0.3 1 217 19 19 ASP N N 116.375 0.2 1 218 20 20 LEU H H 8.286 0.03 1 219 20 20 LEU HA H 5.229 0.03 1 220 20 20 LEU HB2 H 2.052 0.03 2 221 20 20 LEU HB3 H 1.506 0.03 2 222 20 20 LEU HG H 0.788 0.03 1 223 20 20 LEU HD1 H 1.508 0.03 1 224 20 20 LEU HD2 H 0.830 0.03 1 225 20 20 LEU C C 173.971 0.3 1 226 20 20 LEU CA C 54.920 0.3 1 227 20 20 LEU CB C 44.577 0.3 1 228 20 20 LEU CG C 25.105 0.3 1 229 20 20 LEU CD1 C 28.257 0.3 2 230 20 20 LEU CD2 C 26.867 0.3 2 231 20 20 LEU N N 120.437 0.2 1 232 21 21 VAL H H 9.324 0.03 1 233 21 21 VAL HA H 4.579 0.03 1 234 21 21 VAL HB H 2.049 0.03 1 235 21 21 VAL HG1 H 0.888 0.03 1 236 21 21 VAL HG2 H 0.720 0.03 1 237 21 21 VAL C C 172.790 0.3 1 238 21 21 VAL CA C 58.999 0.3 1 239 21 21 VAL CB C 35.836 0.3 1 240 21 21 VAL CG1 C 21.968 0.3 2 241 21 21 VAL CG2 C 18.790 0.3 2 242 21 21 VAL N N 112.441 0.2 1 243 22 22 CYS H H 8.806 0.03 1 244 22 22 CYS HA H 4.806 0.03 1 245 22 22 CYS HB2 H 2.495 0.03 2 246 22 22 CYS HB3 H 2.703 0.03 2 247 22 22 CYS C C 173.348 0.3 1 248 22 22 CYS CA C 54.629 0.3 1 249 22 22 CYS CB C 39.843 0.3 1 250 22 22 CYS N N 121.656 0.2 1 251 23 23 SER H H 8.391 0.03 1 252 23 23 SER HA H 4.397 0.03 1 253 23 23 SER HB2 H 3.914 0.03 2 254 23 23 SER HB3 H 4.389 0.03 2 255 23 23 SER C C 175.215 0.3 1 256 23 23 SER CA C 58.271 0.3 1 257 23 23 SER CB C 63.442 0.3 1 258 23 23 SER N N 124.577 0.2 1 259 24 24 SER H H 9.050 0.03 1 260 24 24 SER HA H 4.129 0.03 1 261 24 24 SER HB2 H 3.880 0.03 2 262 24 24 SER HB3 H 3.854 0.03 2 263 24 24 SER C C 172.950 0.3 1 264 24 24 SER CA C 60.747 0.3 1 265 24 24 SER CB C 62.430 0.3 1 266 24 24 SER N N 126.697 0.2 1 267 25 25 ARG H H 7.499 0.03 1 268 25 25 ARG HA H 3.867 0.03 1 269 25 25 ARG HB2 H 1.249 0.03 2 270 25 25 ARG HB3 H 0.692 0.03 2 271 25 25 ARG HG2 H 0.209 0.03 2 272 25 25 ARG HG3 H 0.447 0.03 2 273 25 25 ARG HD2 H 2.546 0.03 2 274 25 25 ARG HD3 H 2.333 0.03 2 275 25 25 ARG HE H 6.567 0.03 1 276 25 25 ARG C C 175.662 0.3 1 277 25 25 ARG CA C 57.542 0.3 1 278 25 25 ARG CB C 30.592 0.3 1 279 25 25 ARG CG C 25.799 0.3 1 280 25 25 ARG CD C 42.594 0.3 1 281 25 25 ARG N N 120.375 0.2 1 282 25 25 ARG NE N 110.875 0.2 1 283 26 26 TRP H H 7.098 0.03 1 284 26 26 TRP HA H 4.168 0.03 1 285 26 26 TRP HB2 H 1.311 0.03 2 286 26 26 TRP HB3 H 1.019 0.03 2 287 26 26 TRP HD1 H 6.885 0.03 1 288 26 26 TRP HE1 H 10.045 0.03 1 289 26 26 TRP HE3 H 7.223 0.03 1 290 26 26 TRP HZ2 H 7.413 0.03 1 291 26 26 TRP HZ3 H 7.099 0.03 1 292 26 26 TRP HH2 H 7.203 0.03 1 293 26 26 TRP C C 173.077 0.3 1 294 26 26 TRP CA C 56.158 0.3 1 295 26 26 TRP CB C 28.553 0.3 1 296 26 26 TRP CD1 C 126.954 0.3 1 297 26 26 TRP CE3 C 121.339 0.3 1 298 26 26 TRP CZ2 C 114.425 0.3 1 299 26 26 TRP CZ3 C 121.556 0.3 1 300 26 26 TRP CH2 C 124.664 0.3 1 301 26 26 TRP N N 115.667 0.2 1 302 26 26 TRP NE1 N 127.531 0.2 1 303 27 27 LYS H H 8.001 0.03 1 304 27 27 LYS HA H 3.881 0.03 1 305 27 27 LYS HB2 H 2.225 0.03 2 306 27 27 LYS HB3 H 2.065 0.03 2 307 27 27 LYS HG2 H 1.195 0.03 2 308 27 27 LYS HG3 H 1.316 0.03 2 309 27 27 LYS HD2 H 1.646 0.03 2 310 27 27 LYS HD3 H 1.604 0.03 2 311 27 27 LYS HE2 H 3.011 0.03 2 312 27 27 LYS HE3 H 2.940 0.03 2 313 27 27 LYS C C 173.971 0.3 1 314 27 27 LYS CA C 56.287 0.3 1 315 27 27 LYS CB C 27.169 0.3 1 316 27 27 LYS CG C 24.347 0.3 1 317 27 27 LYS CD C 28.318 0.3 1 318 27 27 LYS CE C 42.492 0.3 1 319 27 27 LYS N N 112.484 0.2 1 320 28 28 TRP H H 6.947 0.03 1 321 28 28 TRP HA H 5.581 0.03 1 322 28 28 TRP HB2 H 2.608 0.03 2 323 28 28 TRP HB3 H 3.130 0.03 2 324 28 28 TRP HD1 H 6.870 0.03 1 325 28 28 TRP HE1 H 9.895 0.03 1 326 28 28 TRP HE3 H 7.386 0.03 1 327 28 28 TRP HZ2 H 6.565 0.03 1 328 28 28 TRP HZ3 H 7.037 0.03 1 329 28 28 TRP HH2 H 6.726 0.03 1 330 28 28 TRP C C 175.710 0.3 1 331 28 28 TRP CA C 55.284 0.3 1 332 28 28 TRP CB C 30.519 0.3 1 333 28 28 TRP CD1 C 124.962 0.3 1 334 28 28 TRP CE3 C 120.692 0.3 1 335 28 28 TRP CZ2 C 114.163 0.3 1 336 28 28 TRP CZ3 C 121.393 0.3 1 337 28 28 TRP CH2 C 124.194 0.3 1 338 28 28 TRP N N 110.998 0.2 1 339 28 28 TRP NE1 N 128.953 0.2 1 340 29 29 CYS H H 9.113 0.03 1 341 29 29 CYS HA H 5.254 0.03 1 342 29 29 CYS HB2 H 3.471 0.03 2 343 29 29 CYS HB3 H 2.805 0.03 2 344 29 29 CYS C C 173.157 0.3 1 345 29 29 CYS CA C 56.596 0.3 1 346 29 29 CYS CB C 41.518 0.3 1 347 29 29 CYS N N 121.176 0.2 1 348 30 30 VAL H H 9.923 0.03 1 349 30 30 VAL HA H 5.139 0.03 1 350 30 30 VAL HB H 2.698 0.03 1 351 30 30 VAL HG1 H 1.394 0.03 1 352 30 30 VAL HG2 H 1.001 0.03 1 353 30 30 VAL C C 173.269 0.3 1 354 30 30 VAL CA C 59.800 0.3 1 355 30 30 VAL CB C 35.909 0.3 1 356 30 30 VAL CG1 C 23.286 0.3 2 357 30 30 VAL CG2 C 18.710 0.3 2 358 30 30 VAL N N 117.187 0.2 1 359 31 31 LEU H H 8.331 0.03 1 360 31 31 LEU HA H 4.406 0.03 1 361 31 31 LEU HB2 H 1.664 0.03 2 362 31 31 LEU HB3 H 1.607 0.03 2 363 31 31 LEU HG H 1.669 0.03 1 364 31 31 LEU HD1 H 0.844 0.03 1 365 31 31 LEU HD2 H 0.844 0.03 1 366 31 31 LEU C C 176.285 0.3 1 367 31 31 LEU CA C 56.668 0.3 1 368 31 31 LEU CB C 41.882 0.3 1 369 31 31 LEU CG C 27.661 0.3 1 370 31 31 LEU CD1 C 23.348 0.3 2 371 31 31 LEU CD2 C 24.960 0.3 2 372 31 31 LEU N N 120.354 0.2 1 373 32 32 ALA H H 8.366 0.03 1 374 32 32 ALA HA H 4.201 0.03 1 375 32 32 ALA HB H 1.298 0.03 1 376 32 32 ALA C C 175.758 0.3 1 377 32 32 ALA CA C 52.881 0.3 1 378 32 32 ALA CB C 19.229 0.3 1 379 32 32 ALA N N 124.391 0.2 1 380 33 33 SER H H 8.188 0.03 1 381 33 33 SER HA H 4.763 0.03 1 382 33 33 SER HB2 H 3.818 0.03 2 383 33 33 SER HB3 H 3.778 0.03 2 384 33 33 SER CA C 56.062 0.3 1 385 33 33 SER CB C 63.765 0.3 1 386 33 33 SER N N 115.562 0.2 1 387 34 34 PRO HA H 4.387 0.03 1 388 34 34 PRO HB2 H 2.156 0.03 2 389 34 34 PRO HB3 H 1.817 0.03 2 390 34 34 PRO HG2 H 1.932 0.03 2 391 34 34 PRO HG3 H 1.741 0.03 2 392 34 34 PRO HD2 H 3.697 0.03 2 393 34 34 PRO HD3 H 3.624 0.03 2 394 34 34 PRO C C 173.907 0.3 1 395 34 34 PRO CA C 63.667 0.3 1 396 34 34 PRO CB C 31.736 0.3 1 397 34 34 PRO CG C 26.837 0.3 1 398 34 34 PRO CD C 50.640 0.3 1 399 35 35 PHE H H 7.482 0.03 1 400 35 35 PHE HA H 4.451 0.03 1 401 35 35 PHE HB2 H 3.166 0.03 2 402 35 35 PHE HB3 H 2.969 0.03 2 403 35 35 PHE HD1 H 7.237 0.03 3 404 35 35 PHE HD2 H 7.237 0.03 3 405 35 35 PHE HE1 H 7.349 0.03 3 406 35 35 PHE HE2 H 7.349 0.03 3 407 35 35 PHE HZ H 7.290 0.03 1 408 35 35 PHE CA C 58.718 0.3 1 409 35 35 PHE CB C 40.125 0.3 1 410 35 35 PHE CD2 C 132.344 0.3 3 411 35 35 PHE CE2 C 131.562 0.3 3 412 35 35 PHE CZ C 129.219 0.3 1 413 35 35 PHE N N 123.230 0.2 1 stop_ save_