data_18783 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF ASTEROPSIN B FROM A MARINE SPONGE ASTEROPUS SP. ; _BMRB_accession_number 18783 _BMRB_flat_file_name bmr18783.str _Entry_type original _Submission_date 2012-10-11 _Accession_date 2012-10-11 _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" 199 "13C chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 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 'Asteropsins B-D, sponge-derived knottins with potential utility as a novel scaffold for oral peptide drugs.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24225326 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Huayue . . 2 Bowling John J. . 3 Su Mingzhi . . 4 Hong Jongki . . 5 Lee Bong-Jin . . 6 Hamann Mark T. . 7 Jung Jee H. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1840 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 977 _Page_last 984 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ASTEROPSIN B FROM MARINE SPONGE ASTEROPUS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ASTEROPSIN B FROM MARINE SPONGE ASTEROPUS' $ABU8-2 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_ABU8-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ABU8-2 _Molecular_mass 3905.378 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; XGCAFEGESCNVEFYPCCPG LGLTCIPGNPDGTCYYL ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 GLY 3 CYS 4 ALA 5 PHE 6 GLU 7 GLY 8 GLU 9 SER 10 CYS 11 ASN 12 VAL 13 GLU 14 PHE 15 TYR 16 PRO 17 CYS 18 CYS 19 PRO 20 GLY 21 LEU 22 GLY 23 LEU 24 THR 25 CYS 26 ILE 27 PRO 28 GLY 29 ASN 30 PRO 31 ASP 32 GLY 33 THR 34 CYS 35 TYR 36 TYR 37 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-18 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 18300 Asteropusin_A 97.30 37 97.22 100.00 1.20e-15 PDB 2LQA "Solution Nmr Structure Of Asteropsin A From Marine Sponge Asteropus Sp" 97.30 37 97.22 100.00 1.20e-15 PDB 2LZX "Solution Nmr Structure Of Asteropsin B From A Marine Sponge Asteropus Sp" 97.30 37 100.00 100.00 6.99e-16 PDB 3Q8J "Crystal Structure Of Asteropsin A From Marine Sponge Asteropus Sp." 97.30 37 97.22 100.00 1.20e-15 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 . _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 $ABU8-2 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 $ABU8-2 'purified from the natural source' . Asteropus sp. . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_ABU8-2 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ABU8-2 10 mM 'natural abundance' DMSO-d6 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 600 _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_ABU8-2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_ABU8-2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_ABU8-2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_ABU8-2 save_ ####################### # Sample conditions # ####################### save_ABU8-2_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-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_ABU8-2 stop_ _Sample_conditions_label $ABU8-2_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ASTEROPSIN B FROM MARINE SPONGE ASTEROPUS' _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 58.397 0.000 1 2 1 1 PCA CB C 28.108 0.005 1 3 1 1 PCA CG C 31.820 0.000 1 4 1 1 PCA H H 7.689 0.001 1 5 1 1 PCA HA H 4.022 0.003 1 6 1 1 PCA HB2 H 2.258 0.003 2 7 1 1 PCA HB3 H 1.942 0.004 2 8 1 1 PCA HG2 H 2.189 0.000 2 9 1 1 PCA HG3 H 2.033 0.006 2 10 2 2 GLY H H 8.102 0.007 1 11 2 2 GLY HA2 H 3.820 0.003 2 12 2 2 GLY HA3 H 3.619 0.003 2 13 2 2 GLY CA C 44.824 0.000 1 14 3 3 CYS H H 7.424 0.002 1 15 3 3 CYS HA H 4.524 0.001 1 16 3 3 CYS HB2 H 2.858 0.003 1 17 3 3 CYS HB3 H 2.858 0.003 1 18 3 3 CYS CA C 53.061 0.000 1 19 3 3 CYS CB C 43.713 0.000 1 20 4 4 ALA H H 8.691 0.001 1 21 4 4 ALA HA H 4.245 0.003 1 22 4 4 ALA HB H 1.154 0.003 1 23 4 4 ALA CA C 50.669 0.000 1 24 4 4 ALA CB C 21.598 0.000 1 25 5 5 PHE HA H 4.551 0.003 1 26 5 5 PHE HB2 H 3.336 0.002 2 27 5 5 PHE HB3 H 2.620 0.002 2 28 5 5 PHE HD1 H 7.096 0.000 3 29 5 5 PHE HD2 H 7.096 0.000 3 30 5 5 PHE HE1 H 7.110 0.000 3 31 5 5 PHE HE2 H 7.110 0.000 3 32 5 5 PHE HZ H 7.158 0.009 1 33 5 5 PHE CA C 53.409 0.000 1 34 5 5 PHE CB C 39.896 0.000 1 35 5 5 PHE CD1 C 130.498 0.000 3 36 5 5 PHE CD2 C 130.498 0.000 3 37 5 5 PHE CE1 C 128.428 0.000 3 38 5 5 PHE CE2 C 128.428 0.000 3 39 5 5 PHE CZ C 131.847 0.000 1 40 6 6 GLU H H 8.221 0.002 1 41 6 6 GLU HA H 3.340 0.003 1 42 6 6 GLU HB2 H 1.833 0.004 2 43 6 6 GLU HB3 H 1.722 0.006 2 44 6 6 GLU HG2 H 2.123 0.004 1 45 6 6 GLU HG3 H 2.123 0.004 1 46 6 6 GLU CA C 57.472 0.000 1 47 6 6 GLU CB C 29.012 0.000 1 48 6 6 GLU CG C 32.698 0.000 1 49 7 7 GLY H H 8.717 0.001 1 50 7 7 GLY HA2 H 3.843 0.002 2 51 7 7 GLY HA3 H 3.034 0.004 2 52 7 7 GLY CA C 45.431 0.004 1 53 8 8 GLU H H 7.304 0.002 1 54 8 8 GLU HA H 4.316 0.005 1 55 8 8 GLU HB2 H 2.065 0.009 1 56 8 8 GLU HB3 H 2.065 0.009 1 57 8 8 GLU HG2 H 2.209 0.005 1 58 8 8 GLU HG3 H 2.209 0.005 1 59 8 8 GLU CA C 54.126 0.000 1 60 8 8 GLU CB C 32.851 0.000 1 61 8 8 GLU CG C 34.755 0.000 1 62 9 9 SER H H 8.066 0.003 1 63 9 9 SER HA H 4.728 0.002 1 64 9 9 SER HB2 H 3.734 0.000 2 65 9 9 SER HB3 H 3.625 0.002 2 66 9 9 SER CA C 58.770 0.000 1 67 9 9 SER CB C 64.148 0.000 1 68 10 10 CYS H H 8.073 0.004 1 69 10 10 CYS HA H 5.048 0.003 1 70 10 10 CYS HB2 H 3.013 0.005 2 71 10 10 CYS HB3 H 2.832 0.006 2 72 10 10 CYS CA C 52.824 0.000 1 73 10 10 CYS CB C 49.151 0.000 1 74 11 11 ASN H H 8.092 0.003 1 75 11 11 ASN HA H 5.064 0.004 1 76 11 11 ASN HB2 H 2.711 0.004 2 77 11 11 ASN HB3 H 2.089 0.005 2 78 11 11 ASN HD21 H 6.870 0.000 2 79 11 11 ASN HD22 H 6.551 0.000 2 80 11 11 ASN CA C 52.811 0.000 1 81 11 11 ASN CB C 42.653 0.000 1 82 12 12 VAL H H 8.440 0.002 1 83 12 12 VAL HA H 3.547 0.003 1 84 12 12 VAL HB H 2.156 0.003 1 85 12 12 VAL HG1 H 0.958 0.003 2 86 12 12 VAL HG2 H 0.922 0.004 2 87 12 12 VAL CA C 65.361 0.000 1 88 12 12 VAL CB C 31.332 0.000 1 89 12 12 VAL CG1 C 22.484 0.000 2 90 12 12 VAL CG2 C 19.447 0.000 2 91 13 13 GLU H H 7.542 0.002 1 92 13 13 GLU HA H 4.191 0.003 1 93 13 13 GLU HB2 H 1.581 0.003 1 94 13 13 GLU HB3 H 1.581 0.003 1 95 13 13 GLU HG2 H 1.905 0.002 2 96 13 13 GLU HG3 H 1.793 0.005 2 97 13 13 GLU CA C 56.098 0.000 1 98 13 13 GLU CB C 29.580 0.000 1 99 13 13 GLU CG C 32.575 0.000 1 100 14 14 PHE H H 7.461 0.004 1 101 14 14 PHE HA H 4.486 0.004 1 102 14 14 PHE HB2 H 2.862 0.002 2 103 14 14 PHE HB3 H 2.525 0.004 2 104 14 14 PHE HD1 H 7.153 0.000 3 105 14 14 PHE HD2 H 7.153 0.000 3 106 14 14 PHE HE1 H 7.110 0.000 3 107 14 14 PHE HE2 H 7.110 0.000 3 108 14 14 PHE HZ H 7.054 0.003 1 109 14 14 PHE CA C 57.897 0.000 1 110 14 14 PHE CB C 41.999 0.000 1 111 14 14 PHE CD1 C 130.710 0.000 3 112 14 14 PHE CD2 C 130.710 0.000 3 113 14 14 PHE CE1 C 129.174 0.000 3 114 14 14 PHE CE2 C 129.174 0.000 3 115 14 14 PHE CZ C 131.719 0.000 1 116 15 15 TYR H H 8.283 0.002 1 117 15 15 TYR HA H 4.519 0.002 1 118 15 15 TYR HB2 H 3.038 0.002 2 119 15 15 TYR HB3 H 2.343 0.002 2 120 15 15 TYR HD1 H 6.864 0.002 3 121 15 15 TYR HD2 H 6.864 0.002 3 122 15 15 TYR HE1 H 6.405 0.001 3 123 15 15 TYR HE2 H 6.405 0.001 3 124 15 15 TYR CA C 56.149 0.000 1 125 15 15 TYR CB C 39.039 0.000 1 126 15 15 TYR CD1 C 132.568 0.000 3 127 15 15 TYR CD2 C 132.568 0.000 3 128 15 15 TYR CE1 C 117.672 0.000 3 129 15 15 TYR CE2 C 117.672 0.000 3 130 16 16 PRO HA H 4.159 0.002 1 131 16 16 PRO HB2 H 2.135 0.012 1 132 16 16 PRO HB3 H 2.135 0.012 1 133 16 16 PRO HG2 H 1.731 0.003 1 134 16 16 PRO HG3 H 1.731 0.003 1 135 16 16 PRO HD2 H 3.407 0.003 2 136 16 16 PRO HD3 H 3.086 0.002 2 137 16 16 PRO CA C 62.079 0.000 1 138 16 16 PRO CB C 31.985 0.000 1 139 16 16 PRO CG C 26.518 0.000 1 140 16 16 PRO CD C 48.972 0.000 1 141 17 17 CYS H H 8.030 0.002 1 142 17 17 CYS HA H 4.533 0.003 1 143 17 17 CYS HB2 H 2.643 0.002 2 144 17 17 CYS HB3 H 2.177 0.004 2 145 17 17 CYS CA C 55.788 0.000 1 146 17 17 CYS CB C 40.604 0.004 1 147 18 18 CYS H H 8.804 0.002 1 148 18 18 CYS HA H 4.634 0.003 1 149 18 18 CYS HB2 H 3.316 0.005 2 150 18 18 CYS HB3 H 2.513 0.002 2 151 18 18 CYS CA C 52.026 0.000 1 152 18 18 CYS CB C 39.573 0.000 1 153 19 19 PRO HA H 4.506 0.004 1 154 19 19 PRO HB2 H 2.019 0.003 2 155 19 19 PRO HB3 H 1.856 0.004 2 156 19 19 PRO HG2 H 1.996 0.006 1 157 19 19 PRO HG3 H 1.996 0.006 1 158 19 19 PRO HD2 H 3.910 0.003 1 159 19 19 PRO HD3 H 3.910 0.003 1 160 19 19 PRO CA C 64.318 0.000 1 161 19 19 PRO CB C 31.693 0.000 1 162 19 19 PRO CG C 27.170 0.000 1 163 19 19 PRO CD C 50.499 0.000 1 164 20 20 GLY H H 8.797 0.002 1 165 20 20 GLY HA2 H 3.753 0.002 2 166 20 20 GLY HA3 H 3.537 0.006 2 167 20 20 GLY CA C 45.927 0.000 1 168 21 21 LEU H H 6.553 0.002 1 169 21 21 LEU HA H 4.289 0.002 1 170 21 21 LEU HB2 H 1.732 0.002 2 171 21 21 LEU HB3 H 1.509 0.004 2 172 21 21 LEU HG H 1.380 0.004 1 173 21 21 LEU HD1 H 0.748 0.004 1 174 21 21 LEU HD2 H 0.748 0.004 1 175 21 21 LEU CA C 53.036 0.000 1 176 21 21 LEU CB C 41.762 0.000 1 177 21 21 LEU CG C 26.968 0.000 1 178 21 21 LEU CD1 C 25.979 0.000 2 179 21 21 LEU CD2 C 20.253 0.000 2 180 22 22 GLY H H 7.843 0.001 1 181 22 22 GLY HA2 H 3.918 0.003 2 182 22 22 GLY HA3 H 3.354 0.002 2 183 22 22 GLY CA C 45.766 0.000 1 184 23 23 LEU H H 6.269 0.002 1 185 23 23 LEU HA H 5.104 0.002 1 186 23 23 LEU HB2 H 1.655 0.002 2 187 23 23 LEU HB3 H 0.885 0.005 2 188 23 23 LEU HG H 1.387 0.002 1 189 23 23 LEU HD1 H 0.951 0.003 2 190 23 23 LEU HD2 H 0.452 0.003 2 191 23 23 LEU CA C 52.230 0.000 1 192 23 23 LEU CB C 45.956 0.005 1 193 23 23 LEU CG C 25.797 0.000 1 194 23 23 LEU CD1 C 27.265 0.000 2 195 23 23 LEU CD2 C 22.663 0.000 2 196 24 24 THR H H 8.542 0.003 1 197 24 24 THR HA H 4.337 0.003 1 198 24 24 THR HB H 3.628 0.002 1 199 24 24 THR HG2 H 0.898 0.003 1 200 24 24 THR CA C 59.771 0.000 1 201 24 24 THR CB C 70.307 0.000 1 202 24 24 THR CG2 C 20.169 0.000 1 203 25 25 CYS H H 7.102 0.001 1 204 25 25 CYS HA H 4.423 0.002 1 205 25 25 CYS HB2 H 3.135 0.002 2 206 25 25 CYS HB3 H 2.377 0.002 2 207 25 25 CYS CA C 54.919 0.000 1 208 25 25 CYS CB C 39.336 0.000 1 209 26 26 ILE H H 8.296 0.003 1 210 26 26 ILE HA H 4.417 0.002 1 211 26 26 ILE HB H 1.871 0.003 1 212 26 26 ILE HG12 H 1.273 0.002 2 213 26 26 ILE HG13 H 1.112 0.003 2 214 26 26 ILE HG2 H 0.544 0.002 1 215 26 26 ILE HD1 H 0.438 0.003 1 216 26 26 ILE CA C 55.784 0.000 1 217 26 26 ILE CB C 39.794 0.000 1 218 26 26 ILE CG1 C 26.238 0.000 1 219 26 26 ILE CG2 C 16.572 0.000 1 220 26 26 ILE CD1 C 11.660 0.000 1 221 27 27 PRO HA H 4.295 0.003 1 222 27 27 PRO HB2 H 2.232 0.003 2 223 27 27 PRO HB3 H 2.036 0.004 2 224 27 27 PRO HG2 H 2.140 0.001 2 225 27 27 PRO HG3 H 1.798 0.003 2 226 27 27 PRO HD2 H 3.980 0.002 2 227 27 27 PRO HD3 H 3.549 0.004 2 228 27 27 PRO CA C 64.106 0.000 1 229 27 27 PRO CB C 33.966 0.009 1 230 27 27 PRO CG C 25.475 0.000 1 231 27 27 PRO CD C 49.553 0.004 1 232 28 28 GLY H H 7.219 0.003 1 233 28 28 GLY HA2 H 3.380 0.005 2 234 28 28 GLY HA3 H 2.779 0.002 2 235 28 28 GLY CA C 46.610 0.004 1 236 29 29 ASN H H 7.452 0.002 1 237 29 29 ASN HA H 4.895 0.002 1 238 29 29 ASN HB2 H 2.395 0.003 2 239 29 29 ASN HB3 H 2.153 0.004 2 240 29 29 ASN HD21 H 7.207 0.001 2 241 29 29 ASN HD22 H 6.613 0.002 2 242 29 29 ASN CA C 50.211 0.000 1 243 29 29 ASN CB C 39.545 0.011 1 244 30 30 PRO HA H 4.217 0.002 1 245 30 30 PRO HB2 H 1.987 0.003 2 246 30 30 PRO HB3 H 1.891 0.004 2 247 30 30 PRO HG2 H 1.647 0.004 1 248 30 30 PRO HG3 H 1.647 0.004 1 249 30 30 PRO HD2 H 3.403 0.005 1 250 30 30 PRO HD3 H 3.403 0.005 1 251 30 30 PRO CA C 63.046 0.000 1 252 30 30 PRO CB C 34.331 0.004 1 253 30 30 PRO CG C 23.837 0.000 1 254 30 30 PRO CD C 49.727 0.000 1 255 31 31 ASP H H 7.854 0.003 1 256 31 31 ASP HA H 5.630 0.002 1 257 31 31 ASP HB2 H 2.907 0.003 2 258 31 31 ASP HB3 H 2.692 0.006 2 259 31 31 ASP CA C 51.560 0.000 1 260 31 31 ASP CB C 41.579 0.000 1 261 32 32 GLY H H 7.902 0.002 1 262 32 32 GLY HA2 H 3.836 0.002 2 263 32 32 GLY HA3 H 3.718 0.003 2 264 32 32 GLY CA C 47.102 0.004 1 265 33 33 THR H H 8.388 0.003 1 266 33 33 THR HA H 4.791 0.003 1 267 33 33 THR HB H 3.576 0.001 1 268 33 33 THR HG2 H 0.732 0.003 1 269 33 33 THR CA C 61.391 0.000 1 270 33 33 THR CB C 71.350 0.000 1 271 33 33 THR CG2 C 22.917 0.000 1 272 34 34 CYS H H 8.342 0.002 1 273 34 34 CYS HA H 5.026 0.003 1 274 34 34 CYS HB2 H 3.212 0.005 2 275 34 34 CYS HB3 H 2.371 0.004 2 276 34 34 CYS CA C 54.902 0.000 1 277 34 34 CYS CB C 40.910 0.004 1 278 35 35 TYR H H 8.976 0.002 1 279 35 35 TYR HA H 4.627 0.003 1 280 35 35 TYR HB2 H 2.743 0.002 2 281 35 35 TYR HB3 H 2.522 0.003 2 282 35 35 TYR HD1 H 7.096 0.003 3 283 35 35 TYR HD2 H 7.096 0.003 3 284 35 35 TYR HE1 H 6.562 0.003 3 285 35 35 TYR HE2 H 6.562 0.003 3 286 35 35 TYR CA C 56.073 0.000 1 287 35 35 TYR CB C 41.999 0.000 1 288 35 35 TYR CD1 C 133.043 0.000 3 289 35 35 TYR CD2 C 133.043 0.000 3 290 35 35 TYR CE1 C 117.459 0.000 3 291 35 35 TYR CE2 C 117.459 0.000 3 292 36 36 TYR H H 8.567 0.003 1 293 36 36 TYR HA H 4.617 0.004 1 294 36 36 TYR HB2 H 2.770 0.004 2 295 36 36 TYR HB3 H 2.558 0.005 2 296 36 36 TYR HD1 H 6.938 0.002 3 297 36 36 TYR HD2 H 6.938 0.002 3 298 36 36 TYR HE1 H 6.627 0.002 3 299 36 36 TYR HE2 H 6.627 0.002 3 300 36 36 TYR CA C 57.167 0.000 1 301 36 36 TYR CB C 39.064 0.000 1 302 36 36 TYR CD1 C 133.144 0.000 3 303 36 36 TYR CD2 C 133.144 0.000 3 304 36 36 TYR CE1 C 117.790 0.000 3 305 36 36 TYR CE2 C 117.790 0.000 3 306 37 37 LEU H H 7.562 0.002 1 307 37 37 LEU HA H 4.000 0.002 1 308 37 37 LEU HB2 H 1.340 0.003 2 309 37 37 LEU HB3 H 1.278 0.005 2 310 37 37 LEU HG H 1.456 0.002 1 311 37 37 LEU HD1 H 0.725 0.004 1 312 37 37 LEU HD2 H 0.725 0.004 1 313 37 37 LEU CA C 53.392 0.000 1 314 37 37 LEU CB C 43.212 0.000 1 315 37 37 LEU CG C 26.874 0.000 1 316 37 37 LEU CD1 C 25.114 0.000 2 317 37 37 LEU CD2 C 21.882 0.000 2 stop_ save_