data_18965 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Marine Sponge-Derived Asteropsin E Which is Highly Resistant to Gastrointestinal Proteases ; _BMRB_accession_number 18965 _BMRB_flat_file_name bmr18965.str _Entry_type original _Submission_date 2013-01-21 _Accession_date 2013-01-21 _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 Li Huayue . . 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" 186 "13C chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-30 update BMRB 'update entry citation' 2014-03-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a sponge-derived cystine knot peptide and its notable stability.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24499386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Huayue . . 2 Su Mingzhi . . 3 Hamann Mark T. . 4 Bowling John J. . 5 Kim 'Hyung Sik' . . 6 Jung Jee H. . stop_ _Journal_abbreviation 'J. Nat. Prod.' _Journal_name_full 'Journal of natural products' _Journal_volume 77 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 304 _Page_last 310 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Marine Sponge-Derived Asteropsin E' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Marine Sponge-Derived Asteropsin E' $Asteropsin_E 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_E _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Asteropsin_E _Molecular_mass 3547.069 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; CPGEGEQCDVEFNPCCPPLT CIPGDPYGICYII ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 PRO 3 3 GLY 4 4 GLU 5 5 GLY 6 6 GLU 7 7 GLN 8 8 CYS 9 9 ASP 10 10 VAL 11 11 GLU 12 12 PHE 13 13 ASN 14 14 PRO 15 15 CYS 16 16 CYS 17 17 PRO 18 18 PRO 19 19 LEU 20 20 THR 21 21 CYS 22 22 ILE 23 23 PRO 24 24 GLY 25 25 ASP 26 26 PRO 27 27 TYR 28 28 GLY 29 29 ILE 30 30 CYS 31 31 TYR 32 32 ILE 33 33 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 BMRB 18784 ABU8-3 100.00 35 100.00 100.00 2.66e-13 PDB 2LZY "Solution Nmr Structure Of Asteropsin C From A Marine Sponge Asteropus Sp" 100.00 35 100.00 100.00 2.66e-13 PDB 2M3J "Solution Structure Of Marine Sponge-derived Asteropsin E Which Is Highly Resistant To Gastrointestinal Proteases" 100.00 33 100.00 100.00 2.77e-13 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_E 'Marine Sponge' 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_E 'purified from the natural source' . Asteropus sp. . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ABU10-6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Asteropsin_E 10 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 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 $ABU10-6 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $ABU10-6 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $ABU10-6 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $ABU10-6 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 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $ABU10-6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Marine Sponge-Derived Asteropsin E' _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 0.001 1 2 1 1 CYS HB2 H 3.677 0.001 2 3 1 1 CYS HB3 H 3.175 0.001 2 4 1 1 CYS CA C 49.334 0.000 1 5 1 1 CYS CB C 38.651 0.000 1 6 2 2 PRO HA H 4.601 0.001 1 7 2 2 PRO HB2 H 2.277 0.001 1 8 2 2 PRO HB3 H 2.277 0.001 1 9 2 2 PRO HG2 H 2.011 0.002 2 10 2 2 PRO HG3 H 2.120 0.004 2 11 2 2 PRO HD2 H 3.479 0.001 2 12 2 2 PRO HD3 H 4.147 0.001 2 13 2 2 PRO CA C 59.993 0.000 1 14 2 2 PRO CB C 30.244 0.000 1 15 2 2 PRO CG C 25.445 0.000 1 16 2 2 PRO CD C 47.966 0.020 1 17 3 3 GLY H H 7.940 0.001 1 18 3 3 GLY HA2 H 3.408 0.001 2 19 3 3 GLY HA3 H 4.319 0.002 2 20 3 3 GLY CA C 39.400 0.004 1 21 4 4 GLU H H 8.371 0.001 1 22 4 4 GLU HA H 3.711 0.001 1 23 4 4 GLU HB2 H 1.949 0.000 1 24 4 4 GLU HB3 H 1.949 0.000 1 25 4 4 GLU HG2 H 2.396 0.001 2 26 4 4 GLU HG3 H 2.458 0.003 2 27 4 4 GLU CA C 54.640 0.000 1 28 4 4 GLU CB C 24.145 0.000 1 29 4 4 GLU CG C 29.415 0.004 1 30 5 5 GLY H H 9.308 0.001 1 31 5 5 GLY HA2 H 3.304 0.002 2 32 5 5 GLY HA3 H 4.159 0.002 2 33 5 5 GLY CA C 42.803 0.004 1 34 6 6 GLU H H 7.895 0.002 1 35 6 6 GLU HA H 4.579 0.001 1 36 6 6 GLU HB2 H 2.044 0.002 2 37 6 6 GLU HB3 H 2.399 0.002 2 38 6 6 GLU HG2 H 2.310 0.005 1 39 6 6 GLU HG3 H 2.310 0.005 1 40 6 6 GLU CA C 51.761 0.000 1 41 6 6 GLU CB C 28.055 0.000 1 42 6 6 GLU CG C 31.172 0.000 1 43 7 7 GLN H H 8.508 0.001 1 44 7 7 GLN HA H 4.834 0.001 1 45 7 7 GLN HB2 H 2.018 0.005 2 46 7 7 GLN HB3 H 2.177 0.001 2 47 7 7 GLN HG2 H 2.540 0.002 2 48 7 7 GLN HG3 H 2.596 0.002 2 49 7 7 GLN HE21 H 6.852 0.002 2 50 7 7 GLN HE22 H 7.575 0.000 2 51 7 7 GLN CA C 54.005 0.000 1 52 7 7 GLN CB C 27.599 0.004 1 53 7 7 GLN CG C 31.905 0.004 1 54 8 8 CYS H H 8.554 0.001 1 55 8 8 CYS HA H 5.190 0.001 1 56 8 8 CYS HB2 H 3.329 0.000 2 57 8 8 CYS HB3 H 2.994 0.001 2 58 8 8 CYS CA C 50.825 0.000 1 59 8 8 CYS CB C 48.493 0.000 1 60 9 9 ASP H H 7.836 0.001 1 61 9 9 ASP HA H 5.262 0.002 1 62 9 9 ASP HB2 H 2.591 0.001 2 63 9 9 ASP HB3 H 2.915 0.001 2 64 9 9 ASP CA C 49.421 0.000 1 65 9 9 ASP CB C 37.917 0.004 1 66 10 10 VAL H H 8.708 0.000 1 67 10 10 VAL HA H 3.610 0.001 1 68 10 10 VAL HB H 2.177 0.004 1 69 10 10 VAL HG1 H 1.052 0.003 2 70 10 10 VAL HG2 H 1.043 0.003 2 71 10 10 VAL CA C 63.189 0.000 1 72 10 10 VAL CB C 29.284 0.000 1 73 10 10 VAL CG1 C 19.378 0.000 2 74 10 10 VAL CG2 C 17.086 0.000 2 75 11 11 GLU H H 7.335 0.001 1 76 11 11 GLU HA H 4.236 0.001 1 77 11 11 GLU HB2 H 1.713 0.001 1 78 11 11 GLU HB3 H 1.713 0.001 1 79 11 11 GLU HG2 H 1.962 0.002 2 80 11 11 GLU HG3 H 2.075 0.002 2 81 11 11 GLU CA C 54.259 0.000 1 82 11 11 GLU CB C 26.461 0.000 1 83 11 11 GLU CG C 29.941 0.001 1 84 12 12 PHE H H 6.967 0.001 1 85 12 12 PHE HA H 4.802 0.001 1 86 12 12 PHE HB2 H 2.812 0.001 2 87 12 12 PHE HB3 H 3.126 0.002 2 88 12 12 PHE HD1 H 7.179 0.001 3 89 12 12 PHE HD2 H 7.179 0.001 3 90 12 12 PHE HE1 H 7.278 0.001 3 91 12 12 PHE HE2 H 7.278 0.001 3 92 12 12 PHE HZ H 7.235 0.000 1 93 12 12 PHE CA C 55.782 0.000 1 94 12 12 PHE CB C 39.222 0.000 1 95 12 12 PHE CD1 C 128.969 0.000 3 96 12 12 PHE CD2 C 128.969 0.000 3 97 12 12 PHE CE1 C 128.318 0.000 3 98 12 12 PHE CE2 C 128.318 0.000 3 99 12 12 PHE CZ C 126.883 0.000 1 100 13 13 ASN H H 8.563 0.001 1 101 13 13 ASN HA H 5.260 0.001 1 102 13 13 ASN HB2 H 2.432 0.002 2 103 13 13 ASN HB3 H 2.705 0.002 2 104 13 13 ASN HD21 H 6.547 0.001 2 105 13 13 ASN HD22 H 7.554 0.003 2 106 13 13 ASN CA C 48.898 0.000 1 107 13 13 ASN CB C 36.212 0.004 1 108 14 14 PRO HA H 4.148 0.001 1 109 14 14 PRO HB2 H 2.289 0.002 2 110 14 14 PRO HB3 H 2.129 0.000 2 111 14 14 PRO HG2 H 1.950 0.001 2 112 14 14 PRO HG3 H 2.034 0.000 2 113 14 14 PRO HD2 H 3.354 0.002 2 114 14 14 PRO HD3 H 3.581 0.001 2 115 14 14 PRO CA C 60.041 0.000 1 116 14 14 PRO CB C 29.383 0.004 1 117 14 14 PRO CG C 24.160 0.000 1 118 14 14 PRO CD C 47.288 0.000 1 119 15 15 CYS H H 7.274 0.003 1 120 15 15 CYS HA H 4.416 0.001 1 121 15 15 CYS HB2 H 3.023 0.001 2 122 15 15 CYS HB3 H 2.447 0.001 2 123 15 15 CYS CA C 53.244 0.000 1 124 15 15 CYS CB C 40.066 0.004 1 125 16 16 CYS H H 8.778 0.001 1 126 16 16 CYS HA H 4.819 0.001 1 127 16 16 CYS HB2 H 3.232 0.001 2 128 16 16 CYS HB3 H 2.386 0.001 2 129 16 16 CYS CA C 49.651 0.000 1 130 16 16 CYS CB C 35.224 0.000 1 131 17 17 PRO HA H 4.929 0.001 1 132 17 17 PRO HB2 H 2.328 0.001 2 133 17 17 PRO HB3 H 1.835 0.001 2 134 17 17 PRO HG2 H 2.090 0.002 2 135 17 17 PRO HG3 H 2.195 0.003 2 136 17 17 PRO HD2 H 3.690 0.001 2 137 17 17 PRO HD3 H 4.083 0.001 2 138 17 17 PRO CA C 58.859 0.000 1 139 17 17 PRO CB C 28.059 0.004 1 140 17 17 PRO CG C 25.144 0.000 1 141 17 17 PRO CD C 47.022 0.004 1 142 18 18 PRO HA H 4.798 0.001 1 143 18 18 PRO HB2 H 2.738 0.001 2 144 18 18 PRO HB3 H 1.921 0.001 2 145 18 18 PRO HG2 H 1.633 0.003 2 146 18 18 PRO HG3 H 2.003 0.002 2 147 18 18 PRO HD2 H 3.245 0.003 2 148 18 18 PRO HD3 H 3.595 0.001 2 149 18 18 PRO CA C 61.040 0.000 1 150 18 18 PRO CB C 28.721 0.008 1 151 18 18 PRO CG C 21.488 0.016 1 152 18 18 PRO CD C 45.685 0.000 1 153 19 19 LEU H H 8.766 0.002 1 154 19 19 LEU HA H 4.368 0.001 1 155 19 19 LEU HB2 H 1.412 0.001 2 156 19 19 LEU HB3 H 2.196 0.003 2 157 19 19 LEU HG H 1.655 0.001 1 158 19 19 LEU HD1 H 0.927 0.001 2 159 19 19 LEU HD2 H 0.774 0.001 2 160 19 19 LEU CA C 53.855 0.000 1 161 19 19 LEU CB C 39.047 0.000 1 162 19 19 LEU CG C 26.326 0.000 1 163 19 19 LEU CD1 C 23.217 0.000 2 164 19 19 LEU CD2 C 22.281 0.000 2 165 20 20 THR H H 8.856 0.001 1 166 20 20 THR HA H 4.514 0.001 1 167 20 20 THR HB H 3.853 0.001 1 168 20 20 THR HG2 H 1.181 0.001 1 169 20 20 THR CA C 58.312 0.000 1 170 20 20 THR CB C 68.281 0.000 1 171 20 20 THR CG2 C 18.387 0.000 1 172 21 21 CYS H H 7.983 0.002 1 173 21 21 CYS HA H 4.712 0.003 1 174 21 21 CYS HB2 H 3.176 0.000 2 175 21 21 CYS HB3 H 2.777 0.002 2 176 21 21 CYS CA C 52.340 0.000 1 177 21 21 CYS CB C 37.187 0.004 1 178 22 22 ILE H H 8.818 0.001 1 179 22 22 ILE HA H 4.664 0.002 1 180 22 22 ILE HB H 2.177 0.001 1 181 22 22 ILE HG12 H 1.234 0.001 2 182 22 22 ILE HG13 H 1.670 0.001 2 183 22 22 ILE HG2 H 0.889 0.002 1 184 22 22 ILE HD1 H 0.766 0.001 1 185 22 22 ILE CA C 54.711 0.000 1 186 22 22 ILE CB C 38.230 0.000 1 187 22 22 ILE CG1 C 24.196 0.004 1 188 22 22 ILE CG2 C 13.390 0.000 1 189 22 22 ILE CD1 C 9.409 0.000 1 190 23 23 PRO HA H 4.611 0.002 1 191 23 23 PRO HB2 H 2.449 0.001 2 192 23 23 PRO HB3 H 2.129 0.002 2 193 23 23 PRO HG2 H 2.022 0.002 2 194 23 23 PRO HG3 H 2.324 0.002 2 195 23 23 PRO HD2 H 3.735 0.001 2 196 23 23 PRO HD3 H 4.175 0.002 2 197 23 23 PRO CA C 61.786 0.000 1 198 23 23 PRO CB C 31.453 0.004 1 199 23 23 PRO CG C 22.705 0.004 1 200 23 23 PRO CD C 47.264 0.008 1 201 24 24 GLY H H 7.877 0.001 1 202 24 24 GLY HA2 H 3.088 0.001 2 203 24 24 GLY HA3 H 3.674 0.001 2 204 24 24 GLY CA C 44.520 0.000 1 205 25 25 ASP H H 7.734 0.000 1 206 25 25 ASP HA H 5.107 0.001 1 207 25 25 ASP HB2 H 2.375 0.001 2 208 25 25 ASP HB3 H 3.020 0.002 2 209 25 25 ASP CA C 48.128 0.000 1 210 25 25 ASP CB C 35.895 0.004 1 211 26 26 PRO HA H 4.297 0.001 1 212 26 26 PRO HB2 H 1.939 0.002 1 213 26 26 PRO HB3 H 1.939 0.002 1 214 26 26 PRO HG2 H 0.998 0.002 2 215 26 26 PRO HG3 H 1.635 0.001 2 216 26 26 PRO HD2 H 3.424 0.001 2 217 26 26 PRO HD3 H 3.512 0.002 2 218 26 26 PRO CA C 60.929 0.000 1 219 26 26 PRO CB C 31.695 0.000 1 220 26 26 PRO CG C 20.461 0.004 1 221 26 26 PRO CD C 47.577 0.004 1 222 27 27 TYR H H 7.474 0.002 1 223 27 27 TYR HA H 5.447 0.001 1 224 27 27 TYR HB2 H 3.060 0.001 2 225 27 27 TYR HB3 H 3.340 0.001 2 226 27 27 TYR HD1 H 7.188 0.001 3 227 27 27 TYR HD2 H 7.188 0.001 3 228 27 27 TYR HE1 H 6.802 0.001 3 229 27 27 TYR HE2 H 6.802 0.001 3 230 27 27 TYR CA C 54.751 0.000 1 231 27 27 TYR CB C 37.913 0.000 1 232 27 27 TYR CD1 C 129.595 0.000 3 233 27 27 TYR CD2 C 129.595 0.000 3 234 27 27 TYR CE1 C 115.526 0.000 3 235 27 27 TYR CE2 C 115.526 0.000 3 236 28 28 GLY H H 8.310 0.001 1 237 28 28 GLY HA2 H 3.810 0.001 2 238 28 28 GLY HA3 H 4.196 0.002 2 239 28 28 GLY CA C 44.321 0.000 1 240 29 29 ILE H H 8.697 0.001 1 241 29 29 ILE HA H 4.770 0.001 1 242 29 29 ILE HB H 1.711 0.002 1 243 29 29 ILE HG12 H 1.219 0.002 2 244 29 29 ILE HG13 H 1.564 0.002 2 245 29 29 ILE HG2 H 0.550 0.001 1 246 29 29 ILE HD1 H 0.877 0.002 1 247 29 29 ILE CA C 56.281 0.000 1 248 29 29 ILE CB C 38.587 0.000 1 249 29 29 ILE CG1 C 25.088 0.000 1 250 29 29 ILE CG2 C 14.770 0.000 1 251 29 29 ILE CD1 C 9.313 0.000 1 252 30 30 CYS H H 8.168 0.001 1 253 30 30 CYS HA H 5.218 0.002 1 254 30 30 CYS HB2 H 3.331 0.001 2 255 30 30 CYS HB3 H 2.624 0.001 2 256 30 30 CYS CA C 52.816 0.000 1 257 30 30 CYS CB C 39.043 0.004 1 258 31 31 TYR H H 9.356 0.001 1 259 31 31 TYR HA H 4.971 0.001 1 260 31 31 TYR HB2 H 3.065 0.001 2 261 31 31 TYR HB3 H 2.617 0.001 2 262 31 31 TYR HD1 H 7.192 0.001 3 263 31 31 TYR HD2 H 7.192 0.001 3 264 31 31 TYR HE1 H 6.681 0.001 3 265 31 31 TYR HE2 H 6.681 0.001 3 266 31 31 TYR CA C 54.814 0.000 1 267 31 31 TYR CB C 40.621 0.012 1 268 31 31 TYR CD1 C 130.714 0.000 3 269 31 31 TYR CD2 C 130.714 0.000 3 270 31 31 TYR CE1 C 114.804 0.000 3 271 31 31 TYR CE2 C 114.804 0.000 3 272 32 32 ILE H H 8.076 0.005 1 273 32 32 ILE HA H 4.413 0.001 1 274 32 32 ILE HB H 1.775 0.003 1 275 32 32 ILE HG12 H 1.113 0.003 2 276 32 32 ILE HG13 H 1.636 0.003 2 277 32 32 ILE HG2 H 0.973 0.002 1 278 32 32 ILE HD1 H 0.903 0.002 1 279 32 32 ILE CA C 58.090 0.000 1 280 32 32 ILE CB C 36.866 0.000 1 281 32 32 ILE CG1 C 25.675 0.008 1 282 32 32 ILE CG2 C 14.183 0.000 1 283 32 32 ILE CD1 C 10.560 0.000 1 284 33 33 ILE H H 8.179 0.002 1 285 33 33 ILE HA H 4.463 0.001 1 286 33 33 ILE HB H 1.952 0.002 1 287 33 33 ILE HG12 H 1.325 0.000 2 288 33 33 ILE HG13 H 1.545 0.001 2 289 33 33 ILE HG2 H 0.967 0.001 1 290 33 33 ILE HD1 H 0.928 0.000 1 291 33 33 ILE CA C 56.916 0.000 1 292 33 33 ILE CB C 36.874 0.000 1 293 33 33 ILE CG1 C 24.954 0.000 1 294 33 33 ILE CG2 C 14.889 0.000 1 295 33 33 ILE CD1 C 10.640 0.000 1 stop_ save_