data_30711 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Excelsatoxin A ; _BMRB_accession_number 30711 _BMRB_flat_file_name bmr30711.str _Entry_type original _Submission_date 2020-01-09 _Accession_date 2020-01-09 _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 Harvey P. J. . 2 Durek T. . . 3 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 199 "13C chemical shifts" 89 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-28 original BMRB . stop_ _Original_release_date 2020-05-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Neurotoxic peptides from the venom of the giant Australian stinging tree ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32938666 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gilding Edward K. . 2 Jami Sina . . 3 Deuis Jennifer R. . 4 Israel Mathilde R. . 5 Harvey Peta J. . 6 Poth Aaron G. . 7 Rehm Fabian . . 8 Stow Jennifer L. . 9 Robinson Samuel D. . 10 Yap Kuok . . 11 Brown Darren L. . 12 Hamilton Brett R. . 13 Andersson David . . 14 Craik David J. . 15 Vetter Irina . . 16 Durek Thomas . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science advances' _Journal_volume 6 _Journal_issue 38 _Journal_ISSN 2375-2548 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Excelsatoxin A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3888.710 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; LPRCDSPFCSLFRIGLCGDK CTCVPLPIFGLCVPDV ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 PRO 3 ARG 4 CYS 5 ASP 6 SER 7 PRO 8 PHE 9 CYS 10 SER 11 LEU 12 PHE 13 ARG 14 ILE 15 GLY 16 LEU 17 CYS 18 GLY 19 ASP 20 LYS 21 CYS 22 THR 23 CYS 24 VAL 25 PRO 26 LEU 27 PRO 28 ILE 29 PHE 30 GLY 31 LEU 32 CYS 33 VAL 34 PRO 35 ASP 36 VAL 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 $entity_1 'Dendrocnide excelsa' 647263 Eukaryota Viridiplantae Dendrocnide excelsa 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM peptide, 70% H2O/30% CD3CN' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide, 70% D2O/30% CD3CN' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ECOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_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' 0 . 'Not defined' pH 3.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 4.77 internal indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.0 water N 15 protons ppm 4.77 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H ECOSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 LEU HA H 4.119 0.005 1 2 1 1 LEU HB2 H 1.575 0.005 2 3 1 1 LEU HB3 H 1.575 0.005 2 4 1 1 LEU HG H 1.667 0.006 1 5 1 1 LEU HD1 H 0.890 0.003 . 6 1 1 LEU CA C 53.284 0.000 1 7 1 1 LEU CB C 41.955 0.050 1 8 2 2 PRO HA H 4.356 0.008 1 9 2 2 PRO HB2 H 1.814 0.002 2 10 2 2 PRO HB3 H 2.178 0.005 2 11 2 2 PRO HG2 H 1.917 0.005 2 12 2 2 PRO HG3 H 1.972 0.007 2 13 2 2 PRO HD2 H 3.432 0.004 2 14 2 2 PRO HD3 H 3.619 0.004 2 15 2 2 PRO CA C 63.168 0.000 1 16 2 2 PRO CB C 32.340 0.024 1 17 2 2 PRO CG C 27.674 0.044 1 18 2 2 PRO CD C 50.739 0.031 1 19 3 3 ARG H H 7.989 0.002 1 20 3 3 ARG HA H 4.210 0.007 1 21 3 3 ARG HB2 H 1.605 0.003 2 22 3 3 ARG HB3 H 1.711 0.004 2 23 3 3 ARG HG2 H 1.551 0.000 2 24 3 3 ARG HG3 H 1.551 0.000 2 25 3 3 ARG HD2 H 3.069 0.003 2 26 3 3 ARG HD3 H 3.069 0.003 2 27 3 3 ARG HE H 7.085 0.000 1 28 3 3 ARG CA C 55.795 0.000 1 29 3 3 ARG CB C 31.714 0.000 1 30 3 3 ARG CG C 27.170 0.000 1 31 3 3 ARG CD C 43.448 0.000 1 32 3 3 ARG N N 119.173 0.000 1 33 4 4 CYS H H 7.931 0.004 1 34 4 4 CYS HA H 4.748 0.006 1 35 4 4 CYS HB2 H 2.536 0.005 2 36 4 4 CYS HB3 H 3.296 0.005 2 37 4 4 CYS CA C 52.729 0.000 1 38 4 4 CYS CB C 40.171 0.000 1 39 4 4 CYS N N 116.989 0.000 1 40 5 5 ASP H H 7.671 0.007 1 41 5 5 ASP HA H 4.286 0.006 1 42 5 5 ASP HB2 H 2.556 0.009 2 43 5 5 ASP HB3 H 2.784 0.002 2 44 5 5 ASP CA C 55.318 0.000 1 45 5 5 ASP CB C 38.238 0.000 1 46 5 5 ASP N N 118.214 0.000 1 47 6 6 SER H H 6.878 0.007 1 48 6 6 SER HA H 4.655 0.007 1 49 6 6 SER HB2 H 3.380 0.005 2 50 6 6 SER HB3 H 3.601 0.003 2 51 6 6 SER CA C 54.079 0.000 1 52 6 6 SER CB C 65.245 0.007 1 53 6 6 SER N N 109.957 0.000 1 54 7 7 PRO HA H 4.238 0.006 1 55 7 7 PRO HB2 H 1.971 0.000 2 56 7 7 PRO HB3 H 2.085 0.006 2 57 7 7 PRO HG2 H 1.675 0.000 2 58 7 7 PRO HG3 H 1.723 0.002 2 59 7 7 PRO HD2 H 3.546 0.003 2 60 7 7 PRO HD3 H 3.676 0.005 2 61 7 7 PRO CA C 63.577 0.000 1 62 7 7 PRO CB C 32.262 0.000 1 63 7 7 PRO CD C 50.719 0.030 1 64 8 8 PHE H H 6.914 0.008 1 65 8 8 PHE HA H 5.496 0.003 1 66 8 8 PHE HB2 H 2.782 0.006 2 67 8 8 PHE HB3 H 3.315 0.007 2 68 8 8 PHE HD1 H 7.205 0.000 3 69 8 8 PHE HD2 H 7.205 0.000 3 70 8 8 PHE CA C 54.936 0.000 1 71 8 8 PHE CB C 43.537 0.007 1 72 8 8 PHE N N 113.085 0.000 1 73 9 9 CYS H H 8.329 0.003 1 74 9 9 CYS HA H 4.792 0.006 1 75 9 9 CYS HB2 H 2.913 0.003 2 76 9 9 CYS HB3 H 3.547 0.006 2 77 9 9 CYS CA C 55.786 0.000 1 78 9 9 CYS N N 114.956 0.000 1 79 10 10 SER H H 7.219 0.006 1 80 10 10 SER HA H 5.003 0.004 1 81 10 10 SER HB2 H 3.556 0.003 2 82 10 10 SER HB3 H 3.771 0.005 2 83 10 10 SER CA C 56.886 0.000 1 84 10 10 SER CB C 67.511 0.019 1 85 10 10 SER N N 110.523 0.000 1 86 11 11 LEU H H 8.170 0.007 1 87 11 11 LEU HA H 3.714 0.006 1 88 11 11 LEU HB2 H 0.999 0.004 2 89 11 11 LEU HB3 H 1.189 0.005 2 90 11 11 LEU HG H 1.344 0.005 1 91 11 11 LEU HD1 H 0.721 0.006 . 92 11 11 LEU HD2 H 0.626 0.004 . 93 11 11 LEU CA C 57.080 0.000 1 94 11 11 LEU CB C 43.660 0.050 1 95 11 11 LEU CG C 26.800 0.000 1 96 11 11 LEU CD1 C 24.533 0.017 2 97 11 11 LEU CD2 C 24.798 0.018 2 98 11 11 LEU N N 118.706 0.000 1 99 12 12 PHE H H 6.948 0.007 1 100 12 12 PHE HA H 4.420 0.004 1 101 12 12 PHE HB2 H 2.581 0.002 2 102 12 12 PHE HB3 H 3.275 0.004 2 103 12 12 PHE HD1 H 7.064 0.003 3 104 12 12 PHE HD2 H 7.064 0.003 3 105 12 12 PHE CA C 57.634 0.000 1 106 12 12 PHE CB C 39.488 0.002 1 107 12 12 PHE N N 111.273 0.000 1 108 13 13 ARG H H 7.470 0.004 1 109 13 13 ARG HA H 4.528 0.003 1 110 13 13 ARG HB2 H 1.578 0.004 2 111 13 13 ARG HB3 H 1.796 0.009 2 112 13 13 ARG HG2 H 1.462 0.005 2 113 13 13 ARG HG3 H 1.462 0.005 2 114 13 13 ARG HD2 H 3.091 0.005 2 115 13 13 ARG HD3 H 3.154 0.004 2 116 13 13 ARG CA C 54.216 0.000 1 117 13 13 ARG CB C 30.799 0.002 1 118 13 13 ARG CG C 27.213 0.000 1 119 13 13 ARG CD C 43.772 0.000 1 120 13 13 ARG N N 122.281 0.000 1 121 14 14 ILE H H 7.831 0.000 1 122 14 14 ILE HA H 4.094 0.006 1 123 14 14 ILE HB H 1.816 0.004 1 124 14 14 ILE HG12 H 1.225 0.006 2 125 14 14 ILE HG13 H 1.400 0.003 2 126 14 14 ILE HG2 H 0.856 0.003 . 127 14 14 ILE HD1 H 0.772 0.003 . 128 14 14 ILE CA C 63.508 0.000 1 129 14 14 ILE CB C 38.977 0.007 1 130 14 14 ILE CG1 C 27.822 0.009 1 131 14 14 ILE CG2 C 18.084 0.000 1 132 14 14 ILE CD1 C 14.062 0.000 1 133 14 14 ILE N N 121.688 0.000 1 134 15 15 GLY H H 8.317 0.012 1 135 15 15 GLY HA2 H 3.651 0.005 2 136 15 15 GLY HA3 H 4.098 0.007 2 137 15 15 GLY CA C 45.577 0.011 1 138 15 15 GLY N N 107.376 0.000 1 139 16 16 LEU H H 7.060 0.008 1 140 16 16 LEU HA H 3.973 0.008 1 141 16 16 LEU HB2 H 1.525 0.005 2 142 16 16 LEU HB3 H 1.600 0.004 2 143 16 16 LEU HG H 1.727 0.007 1 144 16 16 LEU HD1 H 0.940 0.005 . 145 16 16 LEU HD2 H 0.862 0.003 . 146 16 16 LEU CA C 56.710 0.000 1 147 16 16 LEU CB C 43.277 0.015 1 148 16 16 LEU N N 119.299 0.000 1 149 17 17 CYS H H 7.480 0.004 1 150 17 17 CYS HA H 5.206 0.003 1 151 17 17 CYS HB2 H 2.678 0.005 2 152 17 17 CYS HB3 H 2.769 0.004 2 153 17 17 CYS CA C 53.446 0.000 1 154 17 17 CYS CB C 35.879 0.000 1 155 18 18 GLY H H 7.486 0.004 1 156 18 18 GLY HA2 H 3.719 0.006 2 157 18 18 GLY HA3 H 4.476 0.009 2 158 18 18 GLY CA C 44.048 0.034 1 159 18 18 GLY N N 108.338 0.000 1 160 19 19 ASP H H 8.174 0.001 1 161 19 19 ASP HA H 4.356 0.007 1 162 19 19 ASP HB2 H 2.696 0.003 2 163 19 19 ASP HB3 H 2.844 0.001 2 164 19 19 ASP CA C 55.126 0.000 1 165 19 19 ASP CB C 38.397 0.000 1 166 19 19 ASP N N 114.364 0.000 1 167 20 20 LYS H H 8.453 0.003 1 168 20 20 LYS HA H 4.379 0.007 1 169 20 20 LYS HB2 H 1.652 0.010 2 170 20 20 LYS HB3 H 1.985 0.003 2 171 20 20 LYS HG2 H 1.260 0.009 2 172 20 20 LYS HG3 H 1.353 0.005 2 173 20 20 LYS HD2 H 1.505 0.000 2 174 20 20 LYS HD3 H 1.574 0.001 2 175 20 20 LYS HE2 H 2.875 0.009 2 176 20 20 LYS HE3 H 2.875 0.009 2 177 20 20 LYS CA C 55.302 0.000 1 178 20 20 LYS CB C 31.287 0.015 1 179 20 20 LYS CG C 23.955 0.045 1 180 20 20 LYS CD C 28.814 0.000 1 181 20 20 LYS CE C 42.178 0.000 1 182 20 20 LYS N N 117.039 0.000 1 183 21 21 CYS H H 7.350 0.007 1 184 21 21 CYS HA H 5.082 0.004 1 185 21 21 CYS HB2 H 2.430 0.002 2 186 21 21 CYS HB3 H 3.319 0.007 2 187 21 21 CYS CB C 52.044 0.007 1 188 21 21 CYS N N 115.955 0.000 1 189 22 22 THR H H 9.170 0.003 1 190 22 22 THR HA H 4.424 0.006 1 191 22 22 THR HB H 3.675 0.005 1 192 22 22 THR HG2 H 1.014 0.005 . 193 22 22 THR CA C 61.488 0.000 1 194 22 22 THR CB C 71.394 0.009 1 195 22 22 THR CG2 C 19.779 0.005 1 196 22 22 THR N N 116.485 0.000 1 197 23 23 CYS H H 8.571 0.001 1 198 23 23 CYS HA H 4.797 0.004 1 199 23 23 CYS HB2 H 2.650 0.003 2 200 23 23 CYS HB3 H 3.281 0.005 2 201 23 23 CYS CA C 55.370 0.000 1 202 23 23 CYS CB C 40.996 0.033 1 203 23 23 CYS N N 125.023 0.000 1 204 24 24 VAL H H 8.706 0.004 1 205 24 24 VAL HA H 4.316 0.008 1 206 24 24 VAL HB H 2.083 0.008 1 207 24 24 VAL HG1 H 0.793 0.006 . 208 24 24 VAL HG2 H 0.792 0.009 . 209 24 24 VAL CA C 59.830 0.000 1 210 24 24 VAL CB C 33.124 0.000 1 211 24 24 VAL N N 131.070 0.000 1 212 25 25 PRO HA H 3.673 0.003 1 213 25 25 PRO HB2 H 1.569 0.001 2 214 25 25 PRO HB3 H 1.631 0.003 2 215 25 25 PRO HG2 H 1.350 0.000 2 216 25 25 PRO HG3 H 1.840 0.000 2 217 25 25 PRO HD2 H 3.481 0.004 2 218 25 25 PRO HD3 H 3.601 0.004 2 219 25 25 PRO CA C 62.977 0.000 1 220 25 25 PRO CD C 50.948 0.000 1 221 26 26 LEU H H 7.906 0.008 1 222 26 26 LEU HA H 4.730 0.005 1 223 26 26 LEU HB2 H 1.598 0.006 2 224 26 26 LEU HB3 H 1.746 0.006 2 225 26 26 LEU HG H 1.674 0.003 1 226 26 26 LEU HD1 H 0.863 0.005 . 227 26 26 LEU HD2 H 0.738 0.004 . 228 26 26 LEU CA C 53.502 0.000 1 229 26 26 LEU CB C 44.395 0.013 1 230 26 26 LEU N N 122.685 0.000 1 231 27 27 PRO HA H 4.226 0.003 1 232 27 27 PRO HB2 H 1.660 0.000 2 233 27 27 PRO HB3 H 1.993 0.000 2 234 27 27 PRO HG2 H 1.676 0.000 2 235 27 27 PRO HG3 H 1.950 0.000 2 236 27 27 PRO HD2 H 3.546 0.003 2 237 27 27 PRO HD3 H 3.679 0.006 2 238 27 27 PRO CA C 64.064 0.000 1 239 27 27 PRO CB C 32.342 0.018 1 240 27 27 PRO CG C 23.944 0.031 1 241 28 28 ILE H H 7.582 0.007 1 242 28 28 ILE HA H 4.016 0.003 1 243 28 28 ILE HB H 1.613 0.005 1 244 28 28 ILE HG12 H 0.942 0.005 2 245 28 28 ILE HG13 H 1.343 0.007 2 246 28 28 ILE HG2 H 0.483 0.003 . 247 28 28 ILE HD1 H 0.759 0.007 . 248 28 28 ILE CA C 62.597 0.000 1 249 28 28 ILE CB C 39.621 0.045 1 250 28 28 ILE CG1 C 27.762 0.036 1 251 28 28 ILE CG2 C 17.763 0.000 1 252 28 28 ILE CD1 C 12.183 0.000 1 253 28 28 ILE N N 118.705 0.000 1 254 29 29 PHE H H 8.655 0.009 1 255 29 29 PHE HA H 4.619 0.002 1 256 29 29 PHE HB2 H 2.858 0.004 2 257 29 29 PHE HB3 H 3.112 0.009 2 258 29 29 PHE HD1 H 7.025 0.006 3 259 29 29 PHE HD2 H 7.025 0.006 3 260 29 29 PHE CA C 57.878 0.000 1 261 29 29 PHE CB C 40.453 0.039 1 262 29 29 PHE N N 120.413 0.000 1 263 30 30 GLY H H 8.447 0.007 1 264 30 30 GLY HA2 H 4.105 0.010 2 265 30 30 GLY HA3 H 4.503 0.004 2 266 30 30 GLY CA C 46.148 0.009 1 267 30 30 GLY N N 110.519 0.000 1 268 31 31 LEU H H 7.605 0.006 1 269 31 31 LEU HA H 4.916 0.003 1 270 31 31 LEU HB2 H 1.445 0.007 2 271 31 31 LEU HB3 H 1.445 0.007 2 272 31 31 LEU HG H 1.662 0.003 1 273 31 31 LEU HD1 H 0.930 0.004 . 274 31 31 LEU HD2 H 0.873 0.003 . 275 31 31 LEU CA C 53.446 0.000 1 276 31 31 LEU CB C 45.521 0.002 1 277 31 31 LEU N N 119.382 0.000 1 278 32 32 CYS H H 7.211 0.005 1 279 32 32 CYS HA H 5.075 0.004 1 280 32 32 CYS HB2 H 2.654 0.003 2 281 32 32 CYS HB3 H 2.735 0.008 2 282 32 32 CYS CB C 39.053 0.024 1 283 33 33 VAL H H 9.034 0.008 1 284 33 33 VAL HA H 4.690 0.002 1 285 33 33 VAL HB H 1.972 0.005 1 286 33 33 VAL HG1 H 0.901 0.004 . 287 33 33 VAL HG2 H 0.801 0.004 . 288 33 33 VAL CA C 58.545 0.000 1 289 33 33 VAL CB C 34.506 0.012 1 290 33 33 VAL N N 122.528 0.000 1 291 34 34 PRO HA H 4.945 0.008 1 292 34 34 PRO HB2 H 1.813 0.004 2 293 34 34 PRO HB3 H 2.130 0.006 2 294 34 34 PRO HG2 H 1.814 0.009 2 295 34 34 PRO HG3 H 1.980 0.005 2 296 34 34 PRO HD2 H 3.628 0.004 2 297 34 34 PRO HD3 H 3.738 0.005 2 298 34 34 PRO CA C 62.421 0.022 1 299 34 34 PRO CB C 32.653 0.055 1 300 34 34 PRO CG C 27.919 0.033 1 301 34 34 PRO CD C 51.266 0.034 1 302 35 35 ASP H H 8.026 0.007 1 303 35 35 ASP HA H 4.499 0.003 1 304 35 35 ASP HB2 H 2.524 0.005 2 305 35 35 ASP HB3 H 2.652 0.009 2 306 35 35 ASP CA C 52.887 0.000 1 307 35 35 ASP CB C 37.520 0.011 1 308 35 35 ASP N N 120.015 0.000 1 309 36 36 VAL H H 7.592 0.001 1 310 36 36 VAL HA H 4.103 0.002 1 311 36 36 VAL HB H 2.059 0.003 1 312 36 36 VAL HG1 H 0.830 0.005 . 313 36 36 VAL HG2 H 0.830 0.005 . 314 36 36 VAL CA C 60.922 0.000 1 315 36 36 VAL CB C 33.239 0.010 1 316 36 36 VAL N N 117.243 0.000 1 stop_ save_