data_25653 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF ASTEROPSIN G FROM MARINE SPONGE ASTEROPUS ; _BMRB_accession_number 25653 _BMRB_flat_file_name bmr25653.str _Entry_type original _Submission_date 2015-06-09 _Accession_date 2015-06-09 _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 Su Mingzhi . . 2 Jung Jee H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 176 "13C chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-19 update BMRB 'update entry citation' 2016-06-06 original author 'original release' stop_ _Original_release_date 2016-06-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Stable and non-cytotoxic cystine knot peptides from a marine sponge asteropus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27189887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Su Mingzhi . . 2 Li Huayue . . 3 Wang Haibo . . 4 Kim 'Eun La' . . 5 Kim 'Hyung Sik' . . 6 Kim Eun-Hee . . 7 Lee Jaewon . . 8 Jung Jee H. . stop_ _Journal_abbreviation 'Bioorg Med Chem.' _Journal_volume 24 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2979 _Page_last 2987 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ASTEROPSIN G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Asteropsin_G $Asteropsin_G 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_Asteropsin_G _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Asteropsin_G _Molecular_mass 3524.975 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; XWCAEEGESCEVYPCCDGLI CYPTFPEPICGV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PCA 2 2 TRP 3 3 CYS 4 4 ALA 5 5 GLU 6 6 GLU 7 7 GLY 8 8 GLU 9 9 SER 10 10 CYS 11 11 GLU 12 12 VAL 13 13 TYR 14 14 PRO 15 15 CYS 16 16 CYS 17 17 ASP 18 18 GLY 19 19 LEU 20 20 ILE 21 21 CYS 22 22 TYR 23 23 PRO 24 24 THR 25 25 PHE 26 26 PRO 27 27 GLU 28 28 PRO 29 29 ILE 30 30 CYS 31 31 GLY 32 32 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Asteropsin_G sponges 350938 Eukaryota Metazoa . . 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 $Asteropsin_G 'purified from the natural source' . . . . . 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 $Asteropsin_G 10 mM 'natural abundance' DMSO 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' 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 Asteropsin_G _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 PCA CA C 57.679 0.001 . 2 1 1 PCA CB C 27.721 0.003 . 3 1 1 PCA CG C 32.176 0.001 . 4 1 1 PCA HA H 3.934 0.001 . 5 1 1 PCA HB2 H 2.181 0.000 . 6 1 1 PCA HB3 H 1.727 0.000 . 7 1 1 PCA HG2 H 2.008 0.001 . 8 1 1 PCA HG3 H 2.010 0.000 . 9 2 2 TRP H H 8.076 0.001 1 10 2 2 TRP HA H 4.604 0.000 1 11 2 2 TRP HB2 H 2.901 0.001 2 12 2 2 TRP HB3 H 3.001 0.001 2 13 2 2 TRP HD1 H 7.075 0.001 1 14 2 2 TRP HE1 H 10.698 0.001 1 15 2 2 TRP HE3 H 7.605 0.001 1 16 2 2 TRP HZ2 H 7.323 0.002 1 17 2 2 TRP HZ3 H 6.984 0.000 1 18 2 2 TRP HH2 H 7.060 0.003 1 19 2 2 TRP CA C 53.837 0.000 1 20 2 2 TRP CB C 29.261 0.000 1 21 2 2 TRP CD1 C 125.946 0.000 1 22 2 2 TRP CE3 C 120.836 0.000 1 23 2 2 TRP CZ2 C 113.476 0.000 1 24 2 2 TRP CZ3 C 120.538 0.000 1 25 2 2 TRP CH2 C 123.091 0.000 1 26 3 3 CYS H H 7.762 0.001 1 27 3 3 CYS HA H 4.989 0.001 1 28 3 3 CYS HB2 H 3.099 0.001 2 29 3 3 CYS HB3 H 2.830 0.001 2 30 3 3 CYS CA C 52.524 0.000 1 31 3 3 CYS CB C 43.609 0.000 1 32 4 4 ALA H H 9.027 0.001 1 33 4 4 ALA HA H 4.326 0.000 1 34 4 4 ALA HB H 1.215 0.000 1 35 4 4 ALA CA C 50.194 0.000 1 36 4 4 ALA CB C 20.591 0.000 1 37 5 5 GLU H H 7.583 0.001 1 38 5 5 GLU HA H 4.026 0.001 1 39 5 5 GLU HB2 H 1.604 0.001 2 40 5 5 GLU HB3 H 2.195 0.001 2 41 5 5 GLU HG2 H 2.115 0.001 2 42 5 5 GLU HG3 H 2.390 0.001 2 43 5 5 GLU CA C 53.176 0.000 1 44 5 5 GLU CB C 29.310 0.001 1 45 5 5 GLU CG C 33.185 0.000 1 46 6 6 GLU H H 8.031 0.001 1 47 6 6 GLU HA H 3.540 0.001 1 48 6 6 GLU HB2 H 1.860 0.001 2 49 6 6 GLU HB3 H 1.859 0.000 2 50 6 6 GLU HG2 H 2.244 0.001 2 51 6 6 GLU HG3 H 2.329 0.001 2 52 6 6 GLU CA C 56.986 0.000 1 53 6 6 GLU CB C 28.177 0.000 1 54 6 6 GLU CG C 32.469 0.003 1 55 7 7 GLY H H 8.854 0.000 1 56 7 7 GLY HA2 H 3.246 0.001 2 57 7 7 GLY HA3 H 4.085 0.000 2 58 7 7 GLY CA C 44.986 0.000 1 59 8 8 GLU H H 7.819 0.001 1 60 8 8 GLU HA H 4.465 0.001 1 61 8 8 GLU HB2 H 2.053 0.000 2 62 8 8 GLU HB3 H 2.118 0.000 2 63 8 8 GLU HG2 H 2.290 0.000 2 64 8 8 GLU HG3 H 2.290 0.001 2 65 8 8 GLU CA C 52.956 0.000 1 66 8 8 GLU CB C 29.773 0.001 1 67 8 8 GLU CG C 33.347 0.000 1 68 9 9 SER H H 8.284 0.000 1 69 9 9 SER HA H 5.080 0.000 1 70 9 9 SER HB2 H 3.701 0.001 2 71 9 9 SER HB3 H 3.807 0.000 2 72 9 9 SER CA C 56.778 0.000 1 73 9 9 SER CB C 64.205 0.000 1 74 10 10 CYS H H 7.377 0.000 1 75 10 10 CYS HA H 5.468 0.001 1 76 10 10 CYS HB2 H 3.482 0.000 2 77 10 10 CYS HB3 H 3.302 0.000 2 78 10 10 CYS CA C 53.695 0.000 1 79 10 10 CYS CB C 45.676 0.000 1 80 11 11 GLU H H 7.544 0.001 1 81 11 11 GLU HA H 3.903 0.000 1 82 11 11 GLU HB2 H 1.779 0.001 2 83 11 11 GLU HB3 H 1.928 0.001 2 84 11 11 GLU HG2 H 2.294 0.001 2 85 11 11 GLU HG3 H 2.293 0.000 2 86 11 11 GLU CA C 57.575 0.000 1 87 11 11 GLU CB C 28.668 0.000 1 88 11 11 GLU CG C 32.274 0.000 1 89 12 12 VAL H H 7.536 0.001 1 90 12 12 VAL HA H 3.893 0.001 1 91 12 12 VAL HB H 1.867 0.001 1 92 12 12 VAL HG1 H 0.690 0.001 2 93 12 12 VAL HG2 H 0.569 0.000 2 94 12 12 VAL CA C 61.433 0.000 1 95 12 12 VAL CB C 32.771 0.000 1 96 12 12 VAL CG1 C 20.839 0.000 2 97 12 12 VAL CG2 C 21.577 0.000 2 98 13 13 TYR H H 7.213 0.001 1 99 13 13 TYR HA H 4.603 0.001 1 100 13 13 TYR HB2 H 2.515 0.001 2 101 13 13 TYR HB3 H 2.850 0.000 2 102 13 13 TYR HD1 H 7.021 0.001 3 103 13 13 TYR HD2 H 7.022 0.000 3 104 13 13 TYR HE1 H 6.594 0.000 3 105 13 13 TYR HE2 H 6.594 0.000 3 106 13 13 TYR CA C 55.557 0.000 1 107 13 13 TYR CB C 38.917 0.002 1 108 13 13 TYR CD1 C 132.139 0.000 3 109 13 13 TYR CD2 C 132.139 0.000 3 110 13 13 TYR CE1 C 117.181 0.000 3 111 13 13 TYR CE2 C 117.176 0.000 3 112 14 14 PRO HA H 4.541 0.001 1 113 14 14 PRO HB2 H 2.146 0.001 2 114 14 14 PRO HB3 H 2.143 0.003 2 115 14 14 PRO HG2 H 1.992 0.000 2 116 14 14 PRO HG3 H 1.992 0.000 2 117 14 14 PRO HD2 H 3.624 0.001 2 118 14 14 PRO HD3 H 3.892 0.000 2 119 14 14 PRO CA C 60.415 0.000 1 120 14 14 PRO CB C 31.595 0.000 1 121 14 14 PRO CG C 26.312 0.000 1 122 14 14 PRO CD C 48.807 0.001 1 123 15 15 CYS H H 8.986 0.000 1 124 15 15 CYS HA H 4.925 0.001 1 125 15 15 CYS HB2 H 2.938 0.001 2 126 15 15 CYS HB3 H 2.377 0.001 2 127 15 15 CYS CA C 54.229 0.000 1 128 15 15 CYS CB C 39.173 0.000 1 129 16 16 CYS H H 9.018 0.000 1 130 16 16 CYS HA H 4.423 0.000 1 131 16 16 CYS HB2 H 3.096 0.001 2 132 16 16 CYS HB3 H 2.254 0.001 2 133 16 16 CYS CA C 52.994 0.000 1 134 16 16 CYS CB C 40.662 0.001 1 135 17 17 ASP H H 9.414 0.001 1 136 17 17 ASP HA H 4.218 0.001 1 137 17 17 ASP HB2 H 2.362 0.001 2 138 17 17 ASP HB3 H 3.039 0.000 2 139 17 17 ASP CA C 51.378 0.000 1 140 17 17 ASP CB C 37.397 0.000 1 141 18 18 GLY HA2 H 3.791 0.000 2 142 18 18 GLY HA3 H 4.089 0.000 2 143 18 18 GLY CA C 43.836 0.000 1 144 19 19 LEU H H 6.878 0.001 1 145 19 19 LEU HA H 4.130 0.001 1 146 19 19 LEU HB2 H 1.387 0.001 2 147 19 19 LEU HB3 H 1.856 0.001 2 148 19 19 LEU HG H 1.525 0.000 1 149 19 19 LEU HD1 H 0.838 0.001 2 150 19 19 LEU HD2 H 0.653 0.001 2 151 19 19 LEU CA C 53.875 0.000 1 152 19 19 LEU CB C 41.530 0.000 1 153 19 19 LEU CG C 26.584 0.000 1 154 19 19 LEU CD1 C 25.648 0.000 2 155 19 19 LEU CD2 C 22.505 0.000 2 156 20 20 ILE H H 8.102 0.001 1 157 20 20 ILE HA H 4.015 0.001 1 158 20 20 ILE HB H 1.415 0.001 1 159 20 20 ILE HG12 H 0.908 0.001 2 160 20 20 ILE HG13 H 0.906 0.000 2 161 20 20 ILE HG2 H 0.239 0.001 1 162 20 20 ILE HD1 H 0.741 0.001 1 163 20 20 ILE CA C 57.950 0.000 1 164 20 20 ILE CB C 40.182 0.000 1 165 20 20 ILE CG1 C 27.125 0.000 1 166 20 20 ILE CG2 C 16.666 0.000 1 167 20 20 ILE CD1 C 17.439 0.000 1 168 21 21 CYS H H 8.516 0.001 1 169 21 21 CYS HA H 4.735 0.000 1 170 21 21 CYS HB2 H 3.242 0.000 2 171 21 21 CYS HB3 H 2.763 0.000 2 172 21 21 CYS CA C 53.258 0.000 1 173 21 21 CYS CB C 38.612 0.001 1 174 22 22 TYR H H 8.859 0.001 1 175 22 22 TYR HA H 4.404 0.002 1 176 22 22 TYR HB2 H 2.750 0.001 2 177 22 22 TYR HB3 H 3.008 0.001 2 178 22 22 TYR HD1 H 7.072 0.001 3 179 22 22 TYR HD2 H 7.071 0.001 3 180 22 22 TYR HE1 H 6.613 0.000 3 181 22 22 TYR HE2 H 6.613 0.001 3 182 22 22 TYR CA C 56.386 0.000 1 183 22 22 TYR CB C 39.225 0.001 1 184 22 22 TYR CD1 C 132.273 0.000 3 185 22 22 TYR CD2 C 132.266 0.000 3 186 22 22 TYR CE1 C 117.231 0.000 3 187 22 22 TYR CE2 C 117.231 0.000 3 188 23 23 PRO HA H 4.510 0.001 1 189 23 23 PRO HB2 H 2.324 0.001 2 190 23 23 PRO HB3 H 1.720 0.001 2 191 23 23 PRO HG2 H 1.863 0.001 2 192 23 23 PRO HG3 H 1.989 0.001 2 193 23 23 PRO HD2 H 3.521 0.001 2 194 23 23 PRO HD3 H 3.713 0.001 2 195 23 23 PRO CA C 61.466 0.000 1 196 23 23 PRO CB C 27.705 0.002 1 197 23 23 PRO CG C 26.999 0.001 1 198 23 23 PRO CD C 49.513 0.001 1 199 24 24 THR H H 7.959 0.001 1 200 24 24 THR HA H 4.994 0.001 1 201 24 24 THR HB H 4.128 0.001 1 202 24 24 THR HG2 H 1.073 0.001 1 203 24 24 THR CA C 60.198 0.000 1 204 24 24 THR CB C 68.850 0.000 1 205 24 24 THR CG2 C 22.387 0.000 1 206 25 25 PHE H H 8.297 0.001 1 207 25 25 PHE HA H 4.594 0.001 1 208 25 25 PHE HB2 H 2.756 0.000 2 209 25 25 PHE HB3 H 2.871 0.000 2 210 25 25 PHE HD1 H 7.199 0.000 3 211 25 25 PHE HD2 H 7.199 0.000 3 212 25 25 PHE HE1 H 7.311 0.000 3 213 25 25 PHE HE2 H 7.311 0.000 3 214 25 25 PHE HZ H 7.264 0.000 1 215 25 25 PHE CA C 53.270 0.000 1 216 25 25 PHE CB C 41.647 0.001 1 217 25 25 PHE CD1 C 131.533 0.000 3 218 25 25 PHE CD2 C 131.533 0.000 3 219 25 25 PHE CE1 C 130.728 0.000 3 220 25 25 PHE CE2 C 130.730 0.000 3 221 25 25 PHE CZ C 129.103 0.000 1 222 26 26 PRO HA H 3.626 0.001 1 223 26 26 PRO HB2 H 1.777 0.000 2 224 26 26 PRO HB3 H 1.560 0.000 2 225 26 26 PRO HG2 H 1.638 0.001 2 226 26 26 PRO HG3 H 1.639 0.000 2 227 26 26 PRO HD2 H 3.289 0.000 2 228 26 26 PRO HD3 H 3.289 0.000 2 229 26 26 PRO CA C 62.856 0.000 1 230 26 26 PRO CB C 33.648 0.000 1 231 26 26 PRO CG C 24.162 0.000 1 232 26 26 PRO CD C 48.809 0.000 1 233 27 27 GLU H H 7.227 0.001 1 234 27 27 GLU HA H 4.744 0.001 1 235 27 27 GLU HB2 H 1.733 0.000 2 236 27 27 GLU HB3 H 1.955 0.001 2 237 27 27 GLU HG2 H 2.165 0.000 2 238 27 27 GLU HG3 H 2.165 0.000 2 239 27 27 GLU CA C 51.119 0.000 1 240 27 27 GLU CB C 28.919 0.000 1 241 27 27 GLU CG C 31.676 0.000 1 242 28 28 PRO HA H 4.897 0.001 1 243 28 28 PRO HB2 H 2.120 0.000 2 244 28 28 PRO HB3 H 1.997 0.002 2 245 28 28 PRO HG2 H 1.778 0.000 2 246 28 28 PRO HG3 H 1.897 0.001 2 247 28 28 PRO HD2 H 3.617 0.000 2 248 28 28 PRO HD3 H 3.660 0.001 2 249 28 28 PRO CA C 62.335 0.000 1 250 28 28 PRO CB C 32.209 0.001 1 251 28 28 PRO CG C 26.117 0.000 1 252 28 28 PRO CD C 49.948 0.001 1 253 29 29 ILE H H 7.717 0.001 1 254 29 29 ILE HA H 4.901 0.002 1 255 29 29 ILE HB H 1.507 0.001 1 256 29 29 ILE HG12 H 1.321 0.000 2 257 29 29 ILE HG13 H 1.321 0.000 2 258 29 29 ILE HG2 H 0.736 0.001 1 259 29 29 ILE HD1 H 0.674 0.001 1 260 29 29 ILE CA C 57.862 0.000 1 261 29 29 ILE CB C 42.462 0.000 1 262 29 29 ILE CG1 C 25.262 0.000 1 263 29 29 ILE CG2 C 13.353 0.000 1 264 29 29 ILE CD1 C 13.117 0.000 1 265 30 30 CYS H H 8.439 0.001 1 266 30 30 CYS HA H 5.485 0.000 1 267 30 30 CYS HB2 H 3.128 0.000 2 268 30 30 CYS HB3 H 2.551 0.001 2 269 30 30 CYS CA C 54.566 0.000 1 270 30 30 CYS CB C 40.404 0.001 1 271 31 31 GLY H H 9.902 0.001 1 272 31 31 GLY HA2 H 3.940 0.001 2 273 31 31 GLY HA3 H 4.496 0.001 2 274 31 31 GLY CA C 44.788 0.001 1 275 32 32 VAL H H 8.216 0.001 1 276 32 32 VAL HA H 4.355 0.001 1 277 32 32 VAL HB H 2.203 0.001 1 278 32 32 VAL HG1 H 0.893 0.001 2 279 32 32 VAL HG2 H 0.893 0.000 2 280 32 32 VAL CA C 60.142 0.000 1 281 32 32 VAL CB C 29.421 0.000 1 282 32 32 VAL CG1 C 21.547 0.000 2 283 32 32 VAL CG2 C 19.870 0.000 2 stop_ save_