data_18784 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF ASTEROPSIN C FROM A MARINE SPONGE ASTEROPUS SP. ; _BMRB_accession_number 18784 _BMRB_flat_file_name bmr18784.str _Entry_type original _Submission_date 2012-10-12 _Accession_date 2012-10-12 _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 Li Huayue . . 2 Bowling John J. . 3 Hamann Mark T. . 4 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" 196 "13C chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-10-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequence-specific backbone (1)H, (13)C and (15)N assignments of the catalytic domain of the Escherichia coli protein tyrosine kinase, Wzc.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23225198 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Temel Deniz B. . 2 Dutta Kaushik . . 3 Ghose Ranajeet . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ABU8-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ABU8-3 $ABU8-3 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_ABU8-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ABU8-3 _Molecular_mass 3773.257 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; XDCPGEGEQCDVEFNPCCPP LTCIPGDPYGICYII ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PCA 2 2 ASP 3 3 CYS 4 4 PRO 5 5 GLY 6 6 GLU 7 7 GLY 8 8 GLU 9 9 GLN 10 10 CYS 11 11 ASP 12 12 VAL 13 13 GLU 14 14 PHE 15 15 ASN 16 16 PRO 17 17 CYS 18 18 CYS 19 19 PRO 20 20 PRO 21 21 LEU 22 22 THR 23 23 CYS 24 24 ILE 25 25 PRO 26 26 GLY 27 27 ASP 28 28 PRO 29 29 TYR 30 30 GLY 31 31 ILE 32 32 CYS 33 33 TYR 34 34 ILE 35 35 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 18965 Asteropsin_E 94.29 33 100.00 100.00 3.02e-13 PDB 2LZY "Solution Nmr Structure Of Asteropsin C From A Marine Sponge Asteropus Sp" 97.14 35 100.00 100.00 5.19e-14 PDB 2M3J "Solution Structure Of Marine Sponge-derived Asteropsin E Which Is Highly Resistant To Gastrointestinal Proteases" 94.29 33 100.00 100.00 3.02e-13 stop_ 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 no _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 $ABU8-3 Sponges 350938 Eukaryota Metazoa Asteropus sp. 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 $ABU8-3 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ABU8-3 10 mM 'natural abundance' CD3OH 100 % '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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_ABU8-3_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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ABU8-3_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ABU8-3 _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 56.753 0.000 1 2 1 1 PCA CB C 29.440 0.001 1 3 1 1 PCA CG C 32.937 0.000 1 4 1 1 PCA H H 7.675 0.003 1 5 1 1 PCA HA H 4.256 0.002 1 6 1 1 PCA HB2 H 1.763 0.002 2 7 1 1 PCA HB3 H 1.713 0.002 2 8 1 1 PCA HG2 H 2.048 0.001 2 9 1 1 PCA HG3 H 1.957 0.003 2 10 2 2 ASP H H 8.580 0.002 1 11 2 2 ASP HA H 4.820 0.003 1 12 2 2 ASP HB2 H 2.720 0.003 2 13 2 2 ASP HB3 H 2.881 0.004 2 14 2 2 ASP CA C 52.892 0.000 1 15 2 2 ASP CB C 37.903 0.000 1 16 3 3 CYS H H 7.856 0.001 1 17 3 3 CYS HA H 5.001 0.003 1 18 3 3 CYS HB2 H 3.388 0.002 2 19 3 3 CYS HB3 H 3.183 0.002 2 20 3 3 CYS CA C 52.412 0.000 1 21 3 3 CYS CB C 42.621 0.001 1 22 4 4 PRO HA H 4.509 0.002 1 23 4 4 PRO HB2 H 2.218 0.003 1 24 4 4 PRO HB3 H 2.218 0.003 1 25 4 4 PRO HG2 H 2.060 0.004 2 26 4 4 PRO HG3 H 2.126 0.002 2 27 4 4 PRO HD2 H 3.589 0.003 2 28 4 4 PRO HD3 H 4.127 0.003 2 29 4 4 PRO CA C 63.067 0.000 1 30 4 4 PRO CB C 32.809 0.000 1 31 4 4 PRO CG C 28.456 0.000 1 32 4 4 PRO CD C 50.801 0.003 1 33 5 5 GLY H H 7.965 0.002 1 34 5 5 GLY HA2 H 3.393 0.003 2 35 5 5 GLY HA3 H 4.301 0.002 2 36 5 5 GLY CA C 42.323 0.000 1 37 6 6 GLU H H 8.365 0.001 1 38 6 6 GLU HA H 3.696 0.002 1 39 6 6 GLU HB2 H 1.931 0.003 1 40 6 6 GLU HB3 H 1.931 0.003 1 41 6 6 GLU HG2 H 2.375 0.003 2 42 6 6 GLU HG3 H 2.429 0.002 2 43 6 6 GLU CA C 57.573 0.000 1 44 6 6 GLU CB C 28.487 0.000 1 45 6 6 GLU CG C 32.390 0.000 1 46 7 7 GLY H H 9.294 0.001 1 47 7 7 GLY HA2 H 3.284 0.004 2 48 7 7 GLY HA3 H 4.148 0.003 2 49 7 7 GLY CA C 45.656 0.001 1 50 8 8 GLU H H 7.948 0.001 1 51 8 8 GLU HA H 4.543 0.003 1 52 8 8 GLU HB2 H 2.291 0.002 2 53 8 8 GLU HB3 H 2.351 0.003 2 54 8 8 GLU HG2 H 2.063 0.003 1 55 8 8 GLU HG3 H 2.063 0.003 1 56 8 8 GLU CA C 54.859 0.000 1 57 8 8 GLU CB C 30.739 0.000 1 58 8 8 GLU CG C 30.739 0.000 1 59 9 9 GLN H H 8.483 0.001 1 60 9 9 GLN HA H 4.800 0.002 1 61 9 9 GLN HB2 H 2.520 0.002 2 62 9 9 GLN HB3 H 2.568 0.003 2 63 9 9 GLN HG2 H 2.042 0.006 2 64 9 9 GLN HG3 H 2.154 0.003 2 65 9 9 GLN HE21 H 6.861 0.000 2 66 9 9 GLN HE22 H 7.552 0.000 2 67 9 9 GLN CA C 56.893 0.000 1 68 9 9 GLN CB C 34.791 0.003 1 69 9 9 GLN CG C 30.429 0.000 1 70 10 10 CYS H H 8.509 0.001 1 71 10 10 CYS HA H 5.148 0.003 1 72 10 10 CYS HB2 H 3.315 0.004 2 73 10 10 CYS HB3 H 2.981 0.003 2 74 10 10 CYS CA C 53.615 0.000 1 75 10 10 CYS CB C 51.227 0.002 1 76 11 11 ASP H H 7.738 0.001 1 77 11 11 ASP HA H 5.233 0.002 1 78 11 11 ASP HB2 H 2.775 0.000 2 79 11 11 ASP HB3 H 2.979 0.002 2 80 11 11 ASP CA C 52.552 0.000 1 81 11 11 ASP CB C 41.485 0.000 1 82 12 12 VAL H H 8.595 0.001 1 83 12 12 VAL HA H 3.674 0.003 1 84 12 12 VAL HB H 2.248 0.003 1 85 12 12 VAL HG1 H 1.057 0.002 2 86 12 12 VAL HG2 H 1.016 0.001 2 87 12 12 VAL CA C 65.617 0.000 1 88 12 12 VAL CB C 32.012 0.000 1 89 12 12 VAL CG1 C 22.373 0.000 2 90 12 12 VAL CG2 C 19.617 0.000 2 91 13 13 GLU H H 7.937 0.000 1 92 13 13 GLU HA H 4.262 0.004 1 93 13 13 GLU HB2 H 2.489 0.003 1 94 13 13 GLU HB3 H 2.489 0.003 1 95 13 13 GLU HG2 H 2.251 0.004 2 96 13 13 GLU HG3 H 2.299 0.003 2 97 13 13 GLU CA C 59.667 0.000 1 98 13 13 GLU CB C 28.487 0.000 1 99 13 13 GLU CG C 32.044 0.000 1 100 14 14 PHE HA H 4.769 0.002 1 101 14 14 PHE HB2 H 2.880 0.003 2 102 14 14 PHE HB3 H 3.006 0.004 2 103 14 14 PHE HD1 H 7.233 0.000 3 104 14 14 PHE HD2 H 7.233 0.000 3 105 14 14 PHE HE1 H 7.242 0.000 3 106 14 14 PHE HE2 H 7.242 0.000 3 107 14 14 PHE HZ H 7.240 0.008 1 108 14 14 PHE CA C 59.139 0.000 1 109 14 14 PHE CB C 42.714 0.003 1 110 14 14 PHE CD1 C 132.534 0.000 3 111 14 14 PHE CD2 C 132.534 0.000 3 112 14 14 PHE CE1 C 131.675 0.000 3 113 14 14 PHE CE2 C 131.675 0.000 3 114 14 14 PHE CZ C 130.182 0.000 1 115 15 15 ASN H H 8.602 0.000 1 116 15 15 ASN HA H 5.216 0.004 1 117 15 15 ASN HB2 H 2.496 0.003 2 118 15 15 ASN HB3 H 2.578 0.004 2 119 15 15 ASN HD21 H 6.594 0.001 2 120 15 15 ASN HD22 H 7.642 0.001 2 121 15 15 ASN CA C 51.599 0.000 1 122 15 15 ASN CB C 39.111 0.000 1 123 16 16 PRO HA H 4.156 0.004 1 124 16 16 PRO HB2 H 2.252 0.003 1 125 16 16 PRO HB3 H 2.252 0.003 1 126 16 16 PRO HG2 H 1.941 0.002 2 127 16 16 PRO HG3 H 2.012 0.003 2 128 16 16 PRO HD2 H 3.295 0.003 2 129 16 16 PRO HD3 H 3.619 0.004 2 130 16 16 PRO CA C 63.043 0.000 1 131 16 16 PRO CB C 28.481 0.000 1 132 16 16 PRO CG C 27.206 0.000 1 133 16 16 PRO CD C 50.075 0.000 1 134 17 17 CYS H H 7.125 0.001 1 135 17 17 CYS HA H 4.410 0.002 1 136 17 17 CYS HB2 H 3.022 0.003 2 137 17 17 CYS HB3 H 2.459 0.003 2 138 17 17 CYS CA C 56.207 0.000 1 139 17 17 CYS CB C 43.242 0.003 1 140 18 18 CYS H H 8.830 0.001 1 141 18 18 CYS HA H 4.761 0.003 1 142 18 18 CYS HB2 H 3.150 0.003 2 143 18 18 CYS HB3 H 2.374 0.004 2 144 18 18 CYS CA C 52.558 0.000 1 145 18 18 CYS CB C 38.522 0.000 1 146 19 19 PRO HA H 4.908 0.002 1 147 19 19 PRO HB2 H 2.300 0.003 2 148 19 19 PRO HB3 H 1.806 0.002 2 149 19 19 PRO HG2 H 2.062 0.004 2 150 19 19 PRO HG3 H 2.170 0.004 2 151 19 19 PRO HD2 H 3.664 0.003 2 152 19 19 PRO HD3 H 4.049 0.002 2 153 19 19 PRO CA C 61.689 0.000 1 154 19 19 PRO CB C 30.949 0.003 1 155 19 19 PRO CG C 28.013 0.006 1 156 19 19 PRO CD C 49.889 0.002 1 157 20 20 PRO HA H 4.782 0.003 1 158 20 20 PRO HB2 H 2.723 0.002 2 159 20 20 PRO HB3 H 1.894 0.005 2 160 20 20 PRO HG2 H 1.615 0.002 2 161 20 20 PRO HG3 H 1.981 0.004 2 162 20 20 PRO HD2 H 3.227 0.003 2 163 20 20 PRO HD3 H 3.574 0.003 2 164 20 20 PRO CA C 63.893 0.000 1 165 20 20 PRO CB C 31.562 0.003 1 166 20 20 PRO CG C 24.358 0.000 1 167 20 20 PRO CD C 48.545 0.000 1 168 21 21 LEU H H 8.825 0.001 1 169 21 21 LEU HA H 4.374 0.003 1 170 21 21 LEU HB2 H 1.393 0.002 2 171 21 21 LEU HB3 H 2.190 0.003 2 172 21 21 LEU HG H 1.636 0.004 1 173 21 21 LEU HD1 H 0.912 0.002 2 174 21 21 LEU HD2 H 0.758 0.001 2 175 21 21 LEU CA C 56.680 0.000 1 176 21 21 LEU CB C 41.891 0.000 1 177 21 21 LEU CG C 29.240 0.000 1 178 21 21 LEU CD1 C 26.095 0.000 2 179 21 21 LEU CD2 C 25.123 0.000 2 180 22 22 THR H H 8.833 0.001 1 181 22 22 THR HA H 4.507 0.002 1 182 22 22 THR HB H 3.826 0.002 1 183 22 22 THR HG2 H 1.159 0.002 1 184 22 22 THR CA C 61.221 0.000 1 185 22 22 THR CB C 71.220 0.000 1 186 22 22 THR CG2 C 21.244 0.000 1 187 23 23 CYS H H 7.992 0.001 1 188 23 23 CYS HA H 4.691 0.003 1 189 23 23 CYS HB2 H 3.128 0.003 2 190 23 23 CYS HB3 H 2.758 0.003 2 191 23 23 CYS CA C 55.375 0.000 1 192 23 23 CYS CB C 40.173 0.000 1 193 24 24 ILE H H 8.831 0.001 1 194 24 24 ILE HA H 4.650 0.002 1 195 24 24 ILE HB H 2.161 0.002 1 196 24 24 ILE HG12 H 1.217 0.003 2 197 24 24 ILE HG13 H 1.659 0.003 2 198 24 24 ILE HG2 H 0.870 0.002 1 199 24 24 ILE HD1 H 0.746 0.002 1 200 24 24 ILE CA C 57.579 0.000 1 201 24 24 ILE CB C 41.096 0.000 1 202 24 24 ILE CG1 C 27.063 0.003 1 203 24 24 ILE CG2 C 16.278 0.000 1 204 24 24 ILE CD1 C 12.295 0.000 1 205 25 25 PRO HA H 4.591 0.001 1 206 25 25 PRO HB2 H 2.429 0.003 2 207 25 25 PRO HB3 H 2.116 0.003 2 208 25 25 PRO HG2 H 2.001 0.002 2 209 25 25 PRO HG3 H 2.314 0.003 2 210 25 25 PRO HD2 H 3.714 0.003 2 211 25 25 PRO HD3 H 4.169 0.003 2 212 25 25 PRO CA C 64.645 0.000 1 213 25 25 PRO CB C 34.342 0.003 1 214 25 25 PRO CG C 25.585 0.001 1 215 25 25 PRO CD C 50.163 0.003 1 216 26 26 GLY H H 7.882 0.001 1 217 26 26 GLY HA2 H 3.098 0.004 2 218 26 26 GLY HA3 H 3.663 0.004 2 219 26 26 GLY CA C 47.367 0.000 1 220 27 27 ASP H H 7.730 0.001 1 221 27 27 ASP HA H 5.087 0.002 1 222 27 27 ASP HB2 H 2.352 0.003 2 223 27 27 ASP HB3 H 3.003 0.004 2 224 27 27 ASP CA C 51.059 0.000 1 225 27 27 ASP CB C 38.844 0.000 1 226 28 28 PRO HA H 4.293 0.002 1 227 28 28 PRO HB2 H 1.996 0.003 2 228 28 28 PRO HB3 H 1.916 0.004 2 229 28 28 PRO HG2 H 0.926 0.003 2 230 28 28 PRO HG3 H 1.585 0.002 2 231 28 28 PRO HD2 H 3.406 0.002 2 232 28 28 PRO HD3 H 3.481 0.002 2 233 28 28 PRO CA C 63.747 0.000 1 234 28 28 PRO CB C 34.603 0.003 1 235 28 28 PRO CG C 23.254 0.000 1 236 28 28 PRO CD C 50.562 0.001 1 237 29 29 TYR H H 7.422 0.001 1 238 29 29 TYR HA H 5.436 0.002 1 239 29 29 TYR HB2 H 3.032 0.003 2 240 29 29 TYR HB3 H 3.329 0.003 2 241 29 29 TYR HD1 H 7.170 0.002 3 242 29 29 TYR HD2 H 7.170 0.002 3 243 29 29 TYR HE1 H 6.788 0.002 3 244 29 29 TYR HE2 H 6.788 0.002 3 245 29 29 TYR CA C 57.706 0.000 1 246 29 29 TYR CB C 40.794 0.001 1 247 29 29 TYR CD1 C 133.135 0.000 3 248 29 29 TYR CD2 C 133.135 0.000 3 249 29 29 TYR CE1 C 119.067 0.000 3 250 29 29 TYR CE2 C 119.067 0.000 3 251 30 30 GLY H H 8.457 0.001 1 252 30 30 GLY HA2 H 3.805 0.002 2 253 30 30 GLY HA3 H 4.173 0.002 2 254 30 30 GLY CA C 47.246 0.001 1 255 31 31 ILE H H 8.636 0.001 1 256 31 31 ILE HA H 4.790 0.003 1 257 31 31 ILE HB H 1.692 0.002 1 258 31 31 ILE HG12 H 1.207 0.002 2 259 31 31 ILE HG13 H 1.545 0.002 2 260 31 31 ILE HG2 H 0.543 0.002 1 261 31 31 ILE HD1 H 0.864 0.003 1 262 31 31 ILE CA C 59.121 0.000 1 263 31 31 ILE CB C 41.503 0.000 1 264 31 31 ILE CG1 C 27.931 0.003 1 265 31 31 ILE CG2 C 17.626 0.000 1 266 31 31 ILE CD1 C 12.210 0.000 1 267 32 32 CYS H H 8.187 0.001 1 268 32 32 CYS HA H 5.183 0.002 1 269 32 32 CYS HB2 H 3.327 0.003 2 270 32 32 CYS HB3 H 2.604 0.004 2 271 32 32 CYS CA C 55.648 0.000 1 272 32 32 CYS CB C 41.925 0.003 1 273 33 33 TYR H H 9.324 0.001 1 274 33 33 TYR HA H 4.954 0.002 1 275 33 33 TYR HB2 H 2.604 0.002 2 276 33 33 TYR HB3 H 3.045 0.002 2 277 33 33 TYR HD1 H 7.183 0.002 3 278 33 33 TYR HD2 H 7.183 0.002 3 279 33 33 TYR HE1 H 6.667 0.002 3 280 33 33 TYR HE2 H 6.667 0.002 3 281 33 33 TYR CA C 57.646 0.000 1 282 33 33 TYR CB C 43.476 0.000 1 283 33 33 TYR CD1 C 134.236 0.000 3 284 33 33 TYR CD2 C 134.236 0.000 3 285 33 33 TYR CE1 C 118.337 0.000 3 286 33 33 TYR CE2 C 118.337 0.000 3 287 34 34 ILE H H 8.078 0.002 1 288 34 34 ILE HA H 4.393 0.002 1 289 34 34 ILE HB H 1.755 0.003 1 290 34 34 ILE HG12 H 1.094 0.002 2 291 34 34 ILE HG13 H 1.623 0.003 2 292 34 34 ILE HG2 H 0.957 0.002 1 293 34 34 ILE HD1 H 0.885 0.003 1 294 34 34 ILE CA C 61.003 0.000 1 295 34 34 ILE CB C 39.718 0.000 1 296 34 34 ILE CG1 C 28.572 0.000 1 297 34 34 ILE CG2 C 17.073 0.000 1 298 34 34 ILE CD1 C 13.473 0.000 1 299 35 35 ILE H H 8.170 0.001 1 300 35 35 ILE HA H 4.445 0.002 1 301 35 35 ILE HB H 1.933 0.003 1 302 35 35 ILE HG12 H 1.306 0.003 2 303 35 35 ILE HG13 H 1.528 0.003 2 304 35 35 ILE HG2 H 0.951 0.004 1 305 35 35 ILE HD1 H 0.915 0.002 1 306 35 35 ILE CA C 59.831 0.000 1 307 35 35 ILE CB C 39.736 0.000 1 308 35 35 ILE CG1 C 27.798 0.003 1 309 35 35 ILE CG2 C 17.759 0.000 1 310 35 35 ILE CD1 C 13.546 0.000 1 stop_ save_