data_18463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Eurocin solution structure ; _BMRB_accession_number 18463 _BMRB_flat_file_name bmr18463.str _Entry_type original _Submission_date 2012-05-15 _Accession_date 2012-05-15 _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 Oeemig Jesper S. . 2 Lynggaard Carina . . 3 Knudsen Daniel H. . 4 Hansen Frederik T. . 5 Noergaard Kent D. . 6 Schneider Tanja . . 7 Vad Brian S. . 8 Neve Soeren . . 9 Kristensen Hans-Henrik . . 10 Sahl Hans-Georg . . 11 Otzen Daniel E. . 12 Wimmer Reinhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 192 "13C chemical shifts" 91 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-08 update BMRB 'update entry citation' 2012-10-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Eurocin, a new fungal defensin: structure, lipid binding, and its mode of action.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23093408 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oeemig Jesper S. . 2 Lynggaard Carina . . 3 Knudsen Daniel H. . 4 Hansen Frederik T. . 5 Nrgaard Kent D. . 6 Schneider Tanja . . 7 Vad Brian S. . 8 Sandvang Dorthe H. . 9 Nielsen Line A. . 10 Neve Sren . . 11 Kristensen Hans-Henrik . . 12 Sahl Hans-Georg . . 13 Otzen Daniel E. . 14 Wimmer Reinhard . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 42361 _Page_last 42372 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Eurocin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Eurocin $Eurocin 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_Eurocin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Eurocin _Molecular_mass 4348.852 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GFGCPGDAYQCSEHCRALGG GRTGGYCAGPWYLGHPTCTC SF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PHE 3 3 GLY 4 4 CYS 5 5 PRO 6 6 GLY 7 7 ASP 8 8 ALA 9 9 TYR 10 10 GLN 11 11 CYS 12 12 SER 13 13 GLU 14 14 HIS 15 15 CYS 16 16 ARG 17 17 ALA 18 18 LEU 19 19 GLY 20 20 GLY 21 21 GLY 22 22 ARG 23 23 THR 24 24 GLY 25 25 GLY 26 26 TYR 27 27 CYS 28 28 ALA 29 29 GLY 30 30 PRO 31 31 TRP 32 32 TYR 33 33 LEU 34 34 GLY 35 35 HIS 36 36 PRO 37 37 THR 38 38 CYS 39 39 THR 40 40 CYS 41 41 SER 42 42 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 2LT8 "Eurocin Solution Structure" 100.00 42 100.00 100.00 1.15e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Eurocin Ascomycetes 5054 Eukaryota Fungi Eurotium amstelodami 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 $Eurocin 'recombinant technology' . Aspergillus oryzae . N/A 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 $Eurocin 1.68 mM 'natural abundance' 'formic acid' 95 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.5.5 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version 12.1.19 loop_ _Vendor _Address _Electronic_address 'Dr. Elmar Krieger' ; YASARA Biosciences GmbH Wagramer Strasse 25/3/45 1220 Vienna ; . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'Structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 4.5 . pH pressure 1 . atm temperature 298.1 . 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 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 Eurocin _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 GLY HA2 H 3.644 0.01 2 2 1 1 GLY HA3 H 3.798 0.01 2 3 1 1 GLY CA C 43.080 0.01 1 4 2 2 PHE H H 8.600 0.01 1 5 2 2 PHE HA H 3.971 0.01 1 6 2 2 PHE HB2 H 2.738 0.01 2 7 2 2 PHE HB3 H 2.864 0.01 2 8 2 2 PHE HD1 H 6.821 0.01 3 9 2 2 PHE HE1 H 7.154 0.01 3 10 2 2 PHE CA C 59.042 0.01 1 11 2 2 PHE CB C 37.320 0.01 1 12 2 2 PHE CD1 C 131.247 0.01 3 13 2 2 PHE CE1 C 132.126 0.01 3 14 3 3 GLY H H 8.004 0.01 1 15 3 3 GLY HA2 H 3.424 0.01 2 16 3 3 GLY HA3 H 4.699 0.01 2 17 3 3 GLY CA C 44.873 0.01 1 18 4 4 CYS H H 7.575 0.01 1 19 4 4 CYS HA H 4.773 0.01 1 20 4 4 CYS HB2 H 2.578 0.01 2 21 4 4 CYS HB3 H 3.363 0.01 2 22 4 4 CYS CB C 37.787 0.01 1 23 5 5 PRO HA H 4.689 0.01 1 24 5 5 PRO HB2 H 2.075 0.01 2 25 5 5 PRO HB3 H 2.170 0.01 2 26 5 5 PRO HG2 H 1.868 0.01 2 27 5 5 PRO HG3 H 1.999 0.01 2 28 5 5 PRO HD2 H 3.433 0.01 2 29 5 5 PRO HD3 H 3.679 0.01 2 30 5 5 PRO CA C 63.109 0.01 1 31 5 5 PRO CB C 35.383 0.01 1 32 5 5 PRO CD C 50.918 0.01 1 33 6 6 GLY H H 8.907 0.01 1 34 6 6 GLY HA2 H 3.803 0.01 2 35 6 6 GLY HA3 H 4.468 0.01 2 36 6 6 GLY CA C 46.594 0.01 1 37 7 7 ASP H H 8.466 0.01 1 38 7 7 ASP HA H 5.007 0.01 1 39 7 7 ASP HB2 H 2.549 0.01 2 40 7 7 ASP HB3 H 3.184 0.01 2 41 7 7 ASP CA C 52.476 0.01 1 42 7 7 ASP CB C 40.265 0.01 1 43 8 8 ALA H H 8.560 0.01 1 44 8 8 ALA HA H 3.997 0.01 1 45 8 8 ALA HB H 1.589 0.01 1 46 8 8 ALA CB C 18.899 0.01 1 47 9 9 TYR H H 8.432 0.01 1 48 9 9 TYR HA H 4.310 0.01 1 49 9 9 TYR HB2 H 3.165 0.01 2 50 9 9 TYR HB3 H 3.242 0.01 2 51 9 9 TYR HD2 H 7.205 0.01 3 52 9 9 TYR HE2 H 6.830 0.01 3 53 9 9 TYR CB C 37.479 0.01 1 54 9 9 TYR CD2 C 133.266 0.01 3 55 9 9 TYR CE2 C 118.280 0.01 3 56 10 10 GLN H H 7.861 0.01 1 57 10 10 GLN HA H 3.944 0.01 1 58 10 10 GLN HB2 H 2.046 0.01 2 59 10 10 GLN HB3 H 2.151 0.01 2 60 10 10 GLN HG2 H 2.252 0.01 2 61 10 10 GLN HG3 H 2.488 0.01 2 62 10 10 GLN HE21 H 7.642 0.01 2 63 10 10 GLN HE22 H 6.953 0.01 2 64 10 10 GLN CA C 58.635 0.01 1 65 10 10 GLN CB C 28.359 0.01 1 66 10 10 GLN CG C 34.081 0.01 1 67 10 10 GLN NE2 N 111.968 0.01 1 68 11 11 CYS H H 7.341 0.01 1 69 11 11 CYS HA H 4.887 0.01 1 70 11 11 CYS HB2 H 2.654 0.01 2 71 11 11 CYS HB3 H 3.611 0.01 2 72 11 11 CYS CA C 58.558 0.01 1 73 11 11 CYS CB C 35.874 0.01 1 74 12 12 SER H H 8.513 0.01 1 75 12 12 SER HA H 3.692 0.01 1 76 12 12 SER HB2 H 4.097 0.01 2 77 12 12 SER CB C 62.945 0.01 1 78 12 12 SER N N 117.382 0.01 1 79 13 13 GLU H H 8.199 0.01 1 80 13 13 GLU HA H 3.830 0.01 1 81 13 13 GLU HB2 H 1.986 0.01 2 82 13 13 GLU HG2 H 1.912 0.01 2 83 13 13 GLU HG3 H 2.113 0.01 2 84 13 13 GLU CA C 59.100 0.01 1 85 13 13 GLU CB C 29.300 0.01 1 86 13 13 GLU CG C 33.089 0.01 1 87 14 14 HIS H H 8.250 0.01 1 88 14 14 HIS HA H 4.267 0.01 1 89 14 14 HIS HB2 H 3.312 0.01 2 90 14 14 HIS HB3 H 3.607 0.01 2 91 14 14 HIS HD2 H 6.779 0.01 1 92 14 14 HIS HE1 H 8.039 0.01 1 93 14 14 HIS CA C 58.635 0.01 1 94 14 14 HIS CB C 27.075 0.01 1 95 14 14 HIS CD2 C 118.805 0.01 1 96 14 14 HIS CE1 C 136.687 0.01 1 97 15 15 CYS H H 8.419 0.01 1 98 15 15 CYS HA H 3.744 0.01 1 99 15 15 CYS HB2 H 2.449 0.01 2 100 15 15 CYS HB3 H 2.687 0.01 2 101 15 15 CYS CA C 59.908 0.01 1 102 15 15 CYS CB C 39.359 0.01 1 103 16 16 ARG H H 8.081 0.01 1 104 16 16 ARG HA H 3.595 0.01 1 105 16 16 ARG HB2 H 1.682 0.01 2 106 16 16 ARG HB3 H 1.756 0.01 2 107 16 16 ARG HG2 H 1.274 0.01 2 108 16 16 ARG HG3 H 1.476 0.01 2 109 16 16 ARG HD2 H 3.120 0.01 2 110 16 16 ARG HE H 7.167 0.01 1 111 16 16 ARG CA C 60.189 0.01 1 112 16 16 ARG CB C 30.308 0.01 1 113 16 16 ARG CG C 29.305 0.01 1 114 16 16 ARG CD C 43.558 0.01 1 115 16 16 ARG NE N 84.487 0.01 1 116 17 17 ALA H H 7.763 0.01 1 117 17 17 ALA HA H 4.079 0.01 1 118 17 17 ALA HB H 1.439 0.01 1 119 17 17 ALA CA C 54.160 0.01 1 120 17 17 ALA CB C 17.772 0.01 1 121 18 18 LEU H H 7.265 0.01 1 122 18 18 LEU HA H 4.007 0.01 1 123 18 18 LEU HB2 H 1.222 0.01 2 124 18 18 LEU HB3 H 1.916 0.01 2 125 18 18 LEU HG H 1.342 0.01 1 126 18 18 LEU HD1 H 0.554 0.01 2 127 18 18 LEU HD2 H 0.626 0.01 2 128 18 18 LEU CB C 42.373 0.01 1 129 18 18 LEU CG C 25.604 0.01 1 130 18 18 LEU CD1 C 24.983 0.01 2 131 18 18 LEU CD2 C 21.989 0.01 2 132 20 20 GLY H H 9.107 0.01 1 133 20 20 GLY HA2 H 3.888 0.01 2 134 20 20 GLY HA3 H 3.993 0.01 2 135 20 20 GLY CA C 47.074 0.01 1 136 21 21 GLY H H 8.671 0.01 1 137 21 21 GLY HA2 H 3.642 0.01 2 138 21 21 GLY HA3 H 4.402 0.01 2 139 21 21 GLY CA C 44.531 0.01 1 140 22 22 ARG H H 6.965 0.01 1 141 22 22 ARG HA H 3.993 0.01 1 142 22 22 ARG HB2 H 1.068 0.01 2 143 22 22 ARG HB3 H 1.600 0.01 2 144 22 22 ARG HG2 H 0.427 0.01 2 145 22 22 ARG HG3 H 1.443 0.01 2 146 22 22 ARG HD2 H 3.069 0.01 2 147 22 22 ARG HD3 H 3.345 0.01 2 148 22 22 ARG HE H 7.424 0.01 1 149 22 22 ARG CA C 56.615 0.01 1 150 22 22 ARG CB C 30.724 0.01 1 151 22 22 ARG CG C 29.955 0.01 1 152 22 22 ARG CD C 44.669 0.01 1 153 22 22 ARG N N 119.872 0.01 1 154 22 22 ARG NE N 84.858 0.01 1 155 23 23 THR H H 8.837 0.01 1 156 23 23 THR HA H 4.277 0.01 1 157 23 23 THR HB H 4.277 0.01 1 158 23 23 THR HG2 H 1.193 0.01 1 159 23 23 THR CB C 70.344 0.01 1 160 23 23 THR CG2 C 21.470 0.01 1 161 24 24 GLY H H 7.354 0.01 1 162 24 24 GLY HA2 H 3.940 0.01 2 163 24 24 GLY HA3 H 4.274 0.01 2 164 24 24 GLY CA C 45.157 0.01 1 165 25 25 GLY H H 8.054 0.01 1 166 25 25 GLY HA2 H 4.224 0.01 2 167 25 25 GLY HA3 H 4.851 0.01 2 168 25 25 GLY CA C 46.801 0.01 1 169 26 26 TYR H H 8.932 0.01 1 170 26 26 TYR HA H 4.774 0.01 1 171 26 26 TYR HB2 H 2.965 0.01 2 172 26 26 TYR HB3 H 3.101 0.01 2 173 26 26 TYR HD2 H 6.847 0.01 3 174 26 26 TYR HE2 H 6.635 0.01 3 175 26 26 TYR CB C 39.721 0.01 1 176 26 26 TYR CD2 C 134.059 0.01 3 177 27 27 CYS H H 8.753 0.01 1 178 27 27 CYS HA H 5.188 0.01 1 179 27 27 CYS HB2 H 2.812 0.01 2 180 27 27 CYS HB3 H 4.054 0.01 2 181 27 27 CYS CA C 52.852 0.01 1 182 27 27 CYS CB C 37.300 0.01 1 183 28 28 ALA H H 9.122 0.01 1 184 28 28 ALA HA H 4.654 0.01 1 185 28 28 ALA HB H 1.530 0.01 1 186 28 28 ALA CA C 50.603 0.01 1 187 28 28 ALA CB C 20.758 0.01 1 188 29 29 GLY H H 8.548 0.01 1 189 29 29 GLY HA2 H 3.920 0.01 2 190 29 29 GLY HA3 H 4.558 0.01 2 191 29 29 GLY CA C 44.708 0.01 1 192 30 30 PRO HA H 4.348 0.01 1 193 30 30 PRO HB2 H 0.863 0.01 2 194 30 30 PRO HB3 H 1.749 0.01 2 195 30 30 PRO HG2 H 1.878 0.01 2 196 30 30 PRO HG3 H 1.975 0.01 2 197 30 30 PRO HD2 H 3.251 0.01 2 198 30 30 PRO HD3 H 3.709 0.01 2 199 30 30 PRO CB C 31.840 0.01 1 200 30 30 PRO CG C 27.659 0.01 1 201 30 30 PRO CD C 49.658 0.01 1 202 31 31 TRP H H 9.002 0.01 1 203 31 31 TRP HA H 4.800 0.01 1 204 31 31 TRP HB2 H 3.386 0.01 2 205 31 31 TRP HB3 H 3.442 0.01 2 206 31 31 TRP HD1 H 7.570 0.01 1 207 31 31 TRP HE1 H 10.546 0.01 1 208 31 31 TRP CB C 27.706 0.01 1 209 31 31 TRP CD1 C 127.764 0.01 1 210 31 31 TRP NE1 N 131.415 0.01 1 211 32 32 TYR H H 6.367 0.01 1 212 32 32 TYR HA H 3.882 0.01 1 213 32 32 TYR HB2 H 1.378 0.01 2 214 32 32 TYR HB3 H 2.825 0.01 2 215 32 32 TYR HD1 H 6.455 0.01 3 216 32 32 TYR HE1 H 6.773 0.01 3 217 32 32 TYR CA C 58.010 0.01 1 218 32 32 TYR CB C 35.410 0.01 1 219 32 32 TYR CD1 C 133.109 0.01 3 220 32 32 TYR CE1 C 120.169 0.01 3 221 33 33 LEU HA H 4.450 0.01 1 222 33 33 LEU HB2 H 1.090 0.01 2 223 33 33 LEU HB3 H 1.660 0.01 2 224 33 33 LEU HG H 0.948 0.01 1 225 33 33 LEU HD1 H 0.788 0.01 2 226 33 33 LEU HD2 H 0.824 0.01 2 227 33 33 LEU CA C 53.688 0.01 1 228 33 33 LEU CB C 42.778 0.01 1 229 33 33 LEU CG C 26.162 0.01 1 230 33 33 LEU CD1 C 25.266 0.01 2 231 33 33 LEU CD2 C 21.934 0.01 2 232 34 34 GLY H H 7.632 0.01 1 233 34 34 GLY HA2 H 3.527 0.01 2 234 34 34 GLY HA3 H 3.852 0.01 2 235 34 34 GLY CA C 45.810 0.01 1 236 35 35 HIS H H 7.334 0.01 1 237 35 35 HIS HA H 3.705 0.01 1 238 35 35 HIS HB2 H 2.527 0.01 2 239 35 35 HIS HB3 H 3.871 0.01 2 240 35 35 HIS HD2 H 7.460 0.01 1 241 35 35 HIS HE1 H 8.776 0.01 1 242 35 35 HIS CB C 25.764 0.01 1 243 35 35 HIS CD2 C 120.248 0.01 1 244 35 35 HIS CE1 C 136.571 0.01 1 245 36 36 PRO HA H 3.874 0.01 1 246 36 36 PRO HB2 H 1.883 0.01 2 247 36 36 PRO HB3 H 2.106 0.01 2 248 36 36 PRO HG2 H 1.983 0.01 2 249 36 36 PRO HD2 H 3.215 0.01 2 250 36 36 PRO HD3 H 3.506 0.01 2 251 36 36 PRO CA C 64.072 0.01 1 252 36 36 PRO CD C 49.345 0.01 1 253 37 37 THR H H 8.185 0.01 1 254 37 37 THR HA H 4.356 0.01 1 255 37 37 THR HB H 3.542 0.01 1 256 37 37 THR HG2 H 1.043 0.01 1 257 37 37 THR CB C 69.525 0.01 1 258 37 37 THR CG2 C 22.264 0.01 1 259 38 38 CYS H H 9.046 0.01 1 260 38 38 CYS HA H 5.026 0.01 1 261 38 38 CYS HB2 H 2.591 0.01 2 262 38 38 CYS HB3 H 3.363 0.01 2 263 38 38 CYS CA C 57.050 0.01 1 264 38 38 CYS CB C 34.921 0.01 1 265 39 39 THR H H 9.272 0.01 1 266 39 39 THR HA H 4.277 0.01 1 267 39 39 THR HB H 3.017 0.01 1 268 39 39 THR HG2 H 1.053 0.01 1 269 39 39 THR CB C 70.474 0.01 1 270 39 39 THR CG2 C 20.339 0.01 1 271 40 40 CYS H H 8.658 0.01 1 272 40 40 CYS HA H 5.467 0.01 1 273 40 40 CYS HB2 H 2.716 0.01 2 274 40 40 CYS HB3 H 2.781 0.01 2 275 40 40 CYS CA C 52.065 0.01 1 276 40 40 CYS CB C 35.086 0.01 1 277 41 41 SER H H 8.680 0.01 1 278 41 41 SER HA H 4.771 0.01 1 279 41 41 SER HB2 H 3.726 0.01 2 280 41 41 SER CB C 66.158 0.01 1 281 42 42 PHE H H 8.448 0.01 1 282 42 42 PHE HA H 4.628 0.01 1 283 42 42 PHE HB2 H 2.730 0.01 2 284 42 42 PHE HD1 H 7.146 0.01 3 285 42 42 PHE HE1 H 7.248 0.01 3 286 42 42 PHE HZ H 7.060 0.01 1 287 42 42 PHE CA C 59.252 0.01 1 288 42 42 PHE CE1 C 131.400 0.01 3 289 42 42 PHE CZ C 129.126 0.01 1 stop_ save_