data_25598 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF ASTEROPSIN F FROM MARINE SPONGE ASTEROPUS ; _BMRB_accession_number 25598 _BMRB_flat_file_name bmr25598.str _Entry_type original _Submission_date 2015-05-07 _Accession_date 2015-05-07 _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" 184 "13C chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-24 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 F FROM MARINE SPONGE ASTEROPUS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ASTEROPSIN F' $Asteropsin_F 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_F _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Asteropsin_F _Molecular_mass 3548.054 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; CPGEGEECDVEFNPCCPPLT CIPGDPYGICYII ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 PRO 3 GLY 4 GLU 5 GLY 6 GLU 7 GLU 8 CYS 9 ASP 10 VAL 11 GLU 12 PHE 13 ASN 14 PRO 15 CYS 16 CYS 17 PRO 18 PRO 19 LEU 20 THR 21 CYS 22 ILE 23 PRO 24 GLY 25 ASP 26 PRO 27 TYR 28 GLY 29 ILE 30 CYS 31 TYR 32 ILE 33 ILE 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 $Asteropsin_F Asteropus 350938 Eukaryota Metazoa Asteropus . 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_F '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_F 10 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_ save_CNS _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'BioSpin GmbH' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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-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 methanol H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '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 F' _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 CYS HA H 4.619 0.000 . 2 1 1 CYS HB2 H 3.681 0.000 . 3 1 1 CYS HB3 H 3.175 0.000 . 4 1 1 CYS CA C 49.336 0.000 . 5 1 1 CYS CB C 38.760 0.000 . 6 2 2 PRO HA H 4.602 0.000 . 7 2 2 PRO HB2 H 2.267 0.000 . 8 2 2 PRO HB3 H 2.267 0.000 . 9 2 2 PRO HG2 H 2.012 0.000 . 10 2 2 PRO HG3 H 2.106 0.000 . 11 2 2 PRO HD2 H 3.480 0.000 . 12 2 2 PRO HD3 H 4.131 0.000 . 13 2 2 PRO CA C 59.988 0.000 . 14 2 2 PRO CB C 30.240 0.000 . 15 2 2 PRO CG C 25.403 0.001 . 16 2 2 PRO CD C 47.957 0.000 . 17 3 3 GLY H H 7.939 0.000 . 18 3 3 GLY HA2 H 3.404 0.000 . 19 3 3 GLY HA3 H 4.317 0.000 . 20 3 3 GLY CA C 39.407 0.000 . 21 4 4 GLU H H 8.370 0.000 . 22 4 4 GLU HA H 3.715 0.000 . 23 4 4 GLU HB2 H 1.945 0.000 . 24 4 4 GLU HB3 H 1.945 0.000 . 25 4 4 GLU HG2 H 2.395 0.000 . 26 4 4 GLU HG3 H 2.456 0.000 . 27 4 4 GLU CA C 54.643 0.000 . 28 4 4 GLU CB C 25.585 0.000 . 29 4 4 GLU CG C 29.451 0.000 . 30 5 5 GLY H H 9.299 0.000 . 31 5 5 GLY HA2 H 3.306 0.000 . 32 5 5 GLY HA3 H 4.157 0.000 . 33 5 5 GLY CA C 42.814 0.000 . 34 6 6 GLU H H 7.885 0.000 . 35 6 6 GLU HA H 4.595 0.000 . 36 6 6 GLU HB2 H 2.031 0.000 . 37 6 6 GLU HB3 H 2.385 0.000 . 38 6 6 GLU HG2 H 2.311 0.000 . 39 6 6 GLU HG3 H 2.311 0.000 . 40 6 6 GLU CA C 51.665 0.000 . 41 6 6 GLU CB C 28.052 0.001 . 42 6 6 GLU CG C 31.131 0.000 . 43 7 7 GLU H H 8.444 0.000 . 44 7 7 GLU HA H 4.874 0.000 . 45 7 7 GLU HB2 H 2.046 0.000 . 46 7 7 GLU HB3 H 2.088 0.000 . 47 7 7 GLU HG2 H 2.642 0.000 . 48 7 7 GLU HG3 H 2.795 0.000 . 49 7 7 GLU CA C 53.661 0.000 . 50 7 7 GLU CB C 26.477 0.000 . 51 7 7 GLU CG C 30.142 0.001 . 52 8 8 CYS H H 8.627 0.000 . 53 8 8 CYS HA H 5.181 0.000 . 54 8 8 CYS HB2 H 3.328 0.000 . 55 8 8 CYS HB3 H 2.986 0.000 . 56 8 8 CYS CA C 50.716 0.000 . 57 8 8 CYS CB C 48.652 0.000 . 58 9 9 ASP H H 7.775 0.000 . 59 9 9 ASP HA H 5.258 0.000 . 60 9 9 ASP HB2 H 2.618 0.000 . 61 9 9 ASP HB3 H 2.927 0.000 . 62 9 9 ASP CA C 49.407 0.000 . 63 9 9 ASP CB C 37.877 0.000 . 64 10 10 VAL H H 8.711 0.000 . 65 10 10 VAL HA H 3.610 0.000 . 66 10 10 VAL HB H 2.183 0.001 . 67 10 10 VAL HG1 H 1.052 0.000 . 68 10 10 VAL HG2 H 1.042 0.000 . 69 10 10 VAL CA C 63.207 0.000 . 70 10 10 VAL CB C 29.274 0.000 . 71 10 10 VAL CG1 C 19.381 0.000 . 72 10 10 VAL CG2 C 17.067 0.000 . 73 11 11 GLU H H 7.332 0.000 . 74 11 11 GLU HA H 4.237 0.000 . 75 11 11 GLU HB2 H 1.707 0.000 . 76 11 11 GLU HB3 H 1.707 0.000 . 77 11 11 GLU HG2 H 1.941 0.000 . 78 11 11 GLU HG3 H 2.071 0.000 . 79 11 11 GLU CA C 54.217 0.000 . 80 11 11 GLU CB C 26.488 0.000 . 81 11 11 GLU CG C 29.931 0.000 . 82 12 12 PHE H H 6.986 0.000 . 83 12 12 PHE HA H 4.798 0.000 . 84 12 12 PHE HB2 H 2.794 0.000 . 85 12 12 PHE HB3 H 3.118 0.000 . 86 12 12 PHE HD1 H 7.182 0.000 . 87 12 12 PHE HD2 H 7.182 0.000 . 88 12 12 PHE HE1 H 7.278 0.000 . 89 12 12 PHE HE2 H 7.278 0.000 . 90 12 12 PHE HZ H 7.232 0.000 . 91 12 12 PHE CA C 55.836 0.000 . 92 12 12 PHE CB C 39.352 0.000 . 93 13 13 ASN H H 8.577 0.000 . 94 13 13 ASN HA H 5.254 0.000 . 95 13 13 ASN HB2 H 2.426 0.000 . 96 13 13 ASN HB3 H 2.717 0.000 . 97 13 13 ASN HD21 H 6.572 0.000 . 98 13 13 ASN HD22 H 7.542 0.000 . 99 13 13 ASN CA C 48.886 0.000 . 100 13 13 ASN CB C 36.090 0.000 . 101 14 14 PRO HA H 4.144 0.000 . 102 14 14 PRO HB2 H 2.293 0.000 . 103 14 14 PRO HB3 H 2.130 0.000 . 104 14 14 PRO HG2 H 1.950 0.000 . 105 14 14 PRO HG3 H 2.023 0.000 . 106 14 14 PRO HD2 H 3.350 0.000 . 107 14 14 PRO HD3 H 3.583 0.000 . 108 14 14 PRO CA C 60.036 0.000 . 109 14 14 PRO CB C 29.402 0.000 . 110 14 14 PRO CG C 24.126 0.000 . 111 14 14 PRO CD C 47.274 0.000 . 112 15 15 CYS H H 7.281 0.000 . 113 15 15 CYS HA H 4.414 0.000 . 114 15 15 CYS HB2 H 3.030 0.000 . 115 15 15 CYS HB3 H 2.447 0.000 . 116 15 15 CYS CA C 53.245 0.000 . 117 15 15 CYS CB C 40.022 0.000 . 118 16 16 CYS H H 8.779 0.000 . 119 16 16 CYS HA H 4.818 0.000 . 120 16 16 CYS HB2 H 3.232 0.000 . 121 16 16 CYS HB3 H 2.388 0.000 . 122 16 16 CYS CA C 49.737 0.000 . 123 16 16 CYS CB C 35.241 0.000 . 124 17 17 PRO HA H 4.929 0.000 . 125 17 17 PRO HB2 H 2.329 0.000 . 126 17 17 PRO HB3 H 1.834 0.000 . 127 17 17 PRO HG2 H 2.091 0.000 . 128 17 17 PRO HG3 H 2.194 0.000 . 129 17 17 PRO HD2 H 3.691 0.000 . 130 17 17 PRO HD3 H 4.080 0.000 . 131 17 17 PRO CA C 58.845 0.000 . 132 17 17 PRO CB C 28.075 0.000 . 133 17 17 PRO CG C 25.114 0.000 . 134 17 17 PRO CD C 47.052 0.001 . 135 18 18 PRO HA H 4.802 0.000 . 136 18 18 PRO HB2 H 2.735 0.000 . 137 18 18 PRO HB3 H 1.918 0.000 . 138 18 18 PRO HG2 H 1.632 0.000 . 139 18 18 PRO HG3 H 2.002 0.000 . 140 18 18 PRO HD2 H 3.245 0.000 . 141 18 18 PRO HD3 H 3.594 0.000 . 142 18 18 PRO CA C 61.052 0.000 . 143 18 18 PRO CB C 28.734 0.000 . 144 18 18 PRO CG C 21.458 0.000 . 145 18 18 PRO CD C 45.701 0.000 . 146 19 19 LEU H H 8.755 0.000 . 147 19 19 LEU HA H 4.372 0.000 . 148 19 19 LEU HB2 H 1.417 0.000 . 149 19 19 LEU HB3 H 2.191 0.000 . 150 19 19 LEU HG H 1.655 0.000 . 151 19 19 LEU HD1 H 0.929 0.000 . 152 19 19 LEU HD2 H 0.776 0.000 . 153 19 19 LEU CA C 53.837 0.000 . 154 19 19 LEU CB C 39.006 0.000 . 155 19 19 LEU CG C 26.350 0.000 . 156 19 19 LEU CD1 C 23.209 0.000 . 157 19 19 LEU CD2 C 22.247 0.000 . 158 20 20 THR H H 8.861 0.000 . 159 20 20 THR HA H 4.512 0.000 . 160 20 20 THR HB H 3.854 0.000 . 161 20 20 THR HG2 H 1.182 0.000 . 162 20 20 THR CA C 58.332 0.000 . 163 20 20 THR CB C 68.291 0.000 . 164 20 20 THR CG2 C 18.388 0.000 . 165 21 21 CYS H H 7.977 0.000 . 166 21 21 CYS HA H 4.712 0.000 . 167 21 21 CYS HB2 H 3.174 0.000 . 168 21 21 CYS HB3 H 2.779 0.000 . 169 21 21 CYS CA C 52.354 0.000 . 170 21 21 CYS CB C 37.262 0.000 . 171 22 22 ILE H H 8.810 0.000 . 172 22 22 ILE HA H 4.666 0.000 . 173 22 22 ILE HB H 2.177 0.000 . 174 22 22 ILE HG12 H 1.230 0.000 . 175 22 22 ILE HG13 H 1.672 0.000 . 176 22 22 ILE HG2 H 0.889 0.000 . 177 22 22 ILE HD1 H 0.767 0.000 . 178 22 22 ILE CA C 54.711 0.000 . 179 22 22 ILE CB C 38.249 0.000 . 180 22 22 ILE CG1 C 24.203 0.001 . 181 22 22 ILE CG2 C 13.381 0.000 . 182 22 22 ILE CD1 C 9.410 0.000 . 183 23 23 PRO HA H 4.613 0.000 . 184 23 23 PRO HB2 H 2.448 0.000 . 185 23 23 PRO HB3 H 2.118 0.000 . 186 23 23 PRO HG2 H 2.017 0.000 . 187 23 23 PRO HG3 H 2.323 0.000 . 188 23 23 PRO HD2 H 3.735 0.000 . 189 23 23 PRO HD3 H 4.177 0.000 . 190 23 23 PRO CA C 61.797 0.000 . 191 23 23 PRO CB C 31.468 0.001 . 192 23 23 PRO CG C 22.696 0.000 . 193 23 23 PRO CD C 47.293 0.002 . 194 24 24 GLY H H 7.893 0.000 . 195 24 24 GLY HA2 H 3.104 0.000 . 196 24 24 GLY HA3 H 3.668 0.000 . 197 24 24 GLY CA C 44.548 0.000 . 198 25 25 ASP H H 7.766 0.000 . 199 25 25 ASP HA H 5.109 0.000 . 200 25 25 ASP HB2 H 2.375 0.000 . 201 25 25 ASP HB3 H 3.032 0.000 . 202 25 25 ASP CA C 48.178 0.000 . 203 25 25 ASP CB C 35.945 0.000 . 204 26 26 PRO HA H 4.292 0.000 . 205 26 26 PRO HB2 H 1.931 0.000 . 206 26 26 PRO HB3 H 1.931 0.000 . 207 26 26 PRO HG2 H 0.996 0.000 . 208 26 26 PRO HG3 H 1.630 0.000 . 209 26 26 PRO HD2 H 3.447 0.000 . 210 26 26 PRO HD3 H 3.514 0.000 . 211 26 26 PRO CA C 60.921 0.000 . 212 26 26 PRO CB C 31.683 0.000 . 213 26 26 PRO CG C 20.478 0.000 . 214 26 26 PRO CD C 47.622 0.000 . 215 27 27 TYR H H 7.461 0.000 . 216 27 27 TYR HA H 5.461 0.000 . 217 27 27 TYR HB2 H 3.043 0.000 . 218 27 27 TYR HB3 H 3.369 0.000 . 219 27 27 TYR HD1 H 7.219 0.000 . 220 27 27 TYR HD2 H 7.219 0.000 . 221 27 27 TYR HE1 H 6.797 0.000 . 222 27 27 TYR HE2 H 6.797 0.000 . 223 27 27 TYR CA C 54.906 0.000 . 224 27 27 TYR CB C 37.815 0.001 . 225 28 28 GLY H H 8.322 0.000 . 226 28 28 GLY HA2 H 3.802 0.000 . 227 28 28 GLY HA3 H 4.202 0.000 . 228 28 28 GLY CA C 44.197 0.000 . 229 29 29 ILE H H 8.680 0.000 . 230 29 29 ILE HA H 4.764 0.000 . 231 29 29 ILE HB H 1.708 0.000 . 232 29 29 ILE HG12 H 1.226 0.000 . 233 29 29 ILE HG13 H 1.560 0.000 . 234 29 29 ILE HG2 H 0.545 0.000 . 235 29 29 ILE HD1 H 0.872 0.000 . 236 29 29 ILE CA C 56.225 0.000 . 237 29 29 ILE CB C 38.513 0.000 . 238 29 29 ILE CG1 C 25.053 0.000 . 239 29 29 ILE CG2 C 14.753 0.000 . 240 29 29 ILE CD1 C 9.204 0.000 . 241 30 30 CYS H H 8.129 0.000 . 242 30 30 CYS HA H 5.216 0.000 . 243 30 30 CYS HB2 H 3.333 0.000 . 244 30 30 CYS HB3 H 2.629 0.000 . 245 30 30 CYS CA C 52.790 0.000 . 246 30 30 CYS CB C 39.006 0.000 . 247 31 31 TYR H H 9.355 0.000 . 248 31 31 TYR HA H 4.970 0.000 . 249 31 31 TYR HB2 H 2.620 0.000 . 250 31 31 TYR HB3 H 3.064 0.000 . 251 31 31 TYR HD1 H 7.193 0.000 . 252 31 31 TYR HD2 H 7.193 0.000 . 253 31 31 TYR HE1 H 6.683 0.000 . 254 31 31 TYR HE2 H 6.683 0.000 . 255 31 31 TYR CA C 54.809 0.000 . 256 31 31 TYR CB C 40.611 0.000 . 257 32 32 ILE H H 8.084 0.000 . 258 32 32 ILE HA H 4.413 0.000 . 259 32 32 ILE HB H 1.776 0.000 . 260 32 32 ILE HG12 H 1.114 0.000 . 261 32 32 ILE HG13 H 1.635 0.000 . 262 32 32 ILE HG2 H 0.973 0.000 . 263 32 32 ILE HD1 H 0.913 0.000 . 264 32 32 ILE CA C 58.102 0.000 . 265 32 32 ILE CB C 36.849 0.000 . 266 32 32 ILE CG1 C 25.657 0.000 . 267 32 32 ILE CG2 C 14.201 0.000 . 268 32 32 ILE CD1 C 10.563 0.000 . 269 33 33 ILE H H 8.178 0.000 . 270 33 33 ILE HA H 4.461 0.000 . 271 33 33 ILE HB H 1.952 0.001 . 272 33 33 ILE HG12 H 1.323 0.000 . 273 33 33 ILE HG13 H 1.545 0.000 . 274 33 33 ILE HG2 H 0.969 0.000 . 275 33 33 ILE HD1 H 0.916 0.000 . 276 33 33 ILE CA C 56.916 0.000 . 277 33 33 ILE CB C 36.867 0.000 . 278 33 33 ILE CG1 C 24.942 0.000 . 279 33 33 ILE CG2 C 14.873 0.000 . 280 33 33 ILE CD1 C 10.649 0.000 . stop_ save_