data_17792 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D solution structure of antimicrobial peptide aurelin ; _BMRB_accession_number 17792 _BMRB_flat_file_name bmr17792.str _Entry_type original _Submission_date 2011-07-20 _Accession_date 2011-07-20 _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 Shenkarev Zakhar . . 2 Altukhov Dmitry . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 "13C chemical shifts" 107 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-08-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Recombinant expression and solution structure of antimicrobial peptide aurelin from jellyfish Aurelia aurita.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23137541 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Panteleev Pavel V. . 3 Balandin Sergey V. . 4 Gizatullina Albina K. . 5 Altukhov Dmitry A. . 6 Finkina Ekaterina I. . 7 Kokryakov Vladimir N. . 8 Arseniev Alexander S. . 9 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 429 _Journal_issue 1-2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 63 _Page_last 69 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name aurelin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label aurelin $aurelin 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_aurelin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aurelin _Molecular_mass 4313.036 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; AACSDRAHGHICESFKSFCK DSGRNGVKLRANCKKTCGLC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ALA 3 3 CYS 4 4 SER 5 5 ASP 6 6 ARG 7 7 ALA 8 8 HIS 9 9 GLY 10 10 HIS 11 11 ILE 12 12 CYS 13 13 GLU 14 14 SER 15 15 PHE 16 16 LYS 17 17 SER 18 18 PHE 19 19 CYS 20 20 LYS 21 21 ASP 22 22 SER 23 23 GLY 24 24 ARG 25 25 ASN 26 26 GLY 27 27 VAL 28 28 LYS 29 29 LEU 30 30 ARG 31 31 ALA 32 32 ASN 33 33 CYS 34 34 LYS 35 35 LYS 36 36 THR 37 37 CYS 38 38 GLY 39 39 LEU 40 40 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 2LG4 "3d Solution Structure Of Antimicrobial Peptide Aurelin" 100.00 40 100.00 100.00 9.27e-19 GB ABI18349 "preproaurelin [Aurelia aurita]" 100.00 84 100.00 100.00 2.79e-19 SP Q0MWV8 "RecName: Full=Aurelin; Flags: Precursor [Aurelia aurita]" 100.00 84 100.00 100.00 2.79e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $aurelin jellyfish 6145 Eukaryota Metazoa Aurelia aurita 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 $aurelin 'recombinant technology' . Escherichia coli . pGEM-T 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 $aurelin 1 mM '[U-100% 15N]' H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aurelin 1 mM '[U-100% 15N]' H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aurelin 1 mM '[U-100% 15N]' D20 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe 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_3 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 0 M pH 4.5 0.1 pH pressure 1 . atm temperature 303 0.5 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 water H 1 protons ppm 4.75 na direct . . . 1 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-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name aurelin _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 ALA HA H 4.058 0.020 1 2 1 1 ALA HB H 1.499 0.020 1 3 1 1 ALA CA C 49.021 0.3 1 4 1 1 ALA CB C 16.685 0.3 1 5 2 2 ALA H H 8.594 0.020 1 6 2 2 ALA HA H 4.281 0.020 1 7 2 2 ALA HB H 1.345 0.020 1 8 2 2 ALA CA C 49.802 0.3 1 9 2 2 ALA CB C 16.473 0.3 1 10 2 2 ALA N N 123.571 0.3 1 11 3 3 CYS H H 8.550 0.020 1 12 3 3 CYS HA H 4.736 0.020 1 13 3 3 CYS HB2 H 3.143 0.020 2 14 3 3 CYS HB3 H 2.894 0.020 2 15 3 3 CYS CB C 35.601 0.3 1 16 3 3 CYS N N 121.201 0.3 1 17 4 4 SER H H 8.126 0.020 1 18 4 4 SER HA H 4.559 0.020 1 19 4 4 SER HB2 H 3.763 0.020 1 20 4 4 SER HB3 H 3.763 0.020 1 21 4 4 SER CA C 54.669 0.3 1 22 4 4 SER CB C 63.077 0.3 1 23 4 4 SER N N 120.366 0.3 1 24 5 5 ASP H H 8.707 0.020 1 25 5 5 ASP HA H 4.932 0.020 1 26 5 5 ASP HB2 H 3.233 0.020 2 27 5 5 ASP HB3 H 2.638 0.020 2 28 5 5 ASP CA C 51.830 0.3 1 29 5 5 ASP CB C 38.835 0.3 1 30 5 5 ASP N N 122.090 0.3 1 31 6 6 ARG H H 8.480 0.020 1 32 6 6 ARG HA H 4.244 0.020 1 33 6 6 ARG HB2 H 1.940 0.020 1 34 6 6 ARG HB3 H 1.940 0.020 1 35 6 6 ARG HG2 H 1.787 0.020 2 36 6 6 ARG HG3 H 1.688 0.020 2 37 6 6 ARG HD2 H 3.249 0.020 1 38 6 6 ARG HD3 H 3.249 0.020 1 39 6 6 ARG HE H 6.983 0.020 1 40 6 6 ARG CA C 53.825 0.3 1 41 6 6 ARG CB C 29.208 0.3 1 42 6 6 ARG CG C 24.714 0.3 1 43 6 6 ARG CD C 40.835 0.3 1 44 6 6 ARG N N 125.097 0.3 1 45 7 7 ALA H H 8.014 0.020 1 46 7 7 ALA HA H 4.254 0.020 1 47 7 7 ALA HB H 1.368 0.020 1 48 7 7 ALA CA C 49.514 0.3 1 49 7 7 ALA CB C 16.497 0.3 1 50 7 7 ALA N N 121.251 0.3 1 51 8 8 HIS H H 8.458 0.020 1 52 8 8 HIS HA H 4.712 0.020 1 53 8 8 HIS HB2 H 3.348 0.020 2 54 8 8 HIS HB3 H 3.171 0.020 2 55 8 8 HIS HD2 H 7.243 0.020 1 56 8 8 HIS HE1 H 8.344 0.020 1 57 8 8 HIS CB C 26.767 0.3 1 58 8 8 HIS N N 118.806 0.3 1 59 9 9 GLY H H 8.616 0.020 1 60 9 9 GLY HA2 H 3.739 0.020 2 61 9 9 GLY HA3 H 3.954 0.020 2 62 9 9 GLY CA C 43.767 0.3 1 63 9 9 GLY N N 108.940 0.3 1 64 10 10 HIS H H 8.997 0.020 1 65 10 10 HIS HA H 4.892 0.020 1 66 10 10 HIS HB2 H 3.405 0.020 2 67 10 10 HIS HB3 H 3.174 0.020 2 68 10 10 HIS HD2 H 7.183 0.020 1 69 10 10 HIS HE1 H 8.405 0.020 1 70 10 10 HIS CA C 49.703 0.3 1 71 10 10 HIS CB C 25.474 0.3 1 72 10 10 HIS N N 119.951 0.3 1 73 11 11 ILE H H 7.404 0.020 1 74 11 11 ILE HA H 3.823 0.020 1 75 11 11 ILE HB H 1.867 0.020 1 76 11 11 ILE HG12 H 1.562 0.020 2 77 11 11 ILE HG13 H 1.242 0.020 2 78 11 11 ILE HG2 H 0.824 0.020 1 79 11 11 ILE HD1 H 0.832 0.020 1 80 11 11 ILE CA C 61.927 0.3 1 81 11 11 ILE CB C 35.377 0.3 1 82 11 11 ILE CG1 C 26.060 0.3 1 83 11 11 ILE CG2 C 14.286 0.3 1 84 11 11 ILE CD1 C 10.009 0.3 1 85 11 11 ILE N N 120.819 0.3 1 86 12 12 CYS H H 8.477 0.020 1 87 12 12 CYS HA H 4.340 0.020 1 88 12 12 CYS HB2 H 2.840 0.020 2 89 12 12 CYS HB3 H 2.684 0.020 2 90 12 12 CYS CA C 55.303 0.3 1 91 12 12 CYS CB C 35.004 0.3 1 92 12 12 CYS N N 117.375 0.3 1 93 13 13 GLU H H 8.220 0.020 1 94 13 13 GLU HA H 3.913 0.020 1 95 13 13 GLU HB2 H 2.012 0.020 2 96 13 13 GLU HB3 H 1.966 0.020 2 97 13 13 GLU HG2 H 2.319 0.020 1 98 13 13 GLU HG3 H 2.319 0.020 1 99 13 13 GLU CA C 56.686 0.3 1 100 13 13 GLU CB C 25.207 0.3 1 101 13 13 GLU CG C 31.170 0.3 1 102 13 13 GLU N N 117.538 0.3 1 103 14 14 SER H H 7.932 0.020 1 104 14 14 SER HA H 4.168 0.020 1 105 14 14 SER HB2 H 3.745 0.020 2 106 14 14 SER HB3 H 3.524 0.020 2 107 14 14 SER CA C 58.728 0.3 1 108 14 14 SER CB C 60.340 0.3 1 109 14 14 SER N N 113.986 0.3 1 110 15 15 PHE H H 7.734 0.020 1 111 15 15 PHE HA H 4.930 0.020 1 112 15 15 PHE HB2 H 3.681 0.020 2 113 15 15 PHE HB3 H 2.792 0.020 2 114 15 15 PHE HD1 H 7.258 0.020 1 115 15 15 PHE HD2 H 7.258 0.020 1 116 15 15 PHE HE1 H 7.254 0.020 1 117 15 15 PHE HE2 H 7.254 0.020 1 118 15 15 PHE CA C 54.651 0.3 1 119 15 15 PHE CB C 37.133 0.3 1 120 15 15 PHE N N 117.940 0.3 1 121 16 16 LYS H H 7.117 0.020 1 122 16 16 LYS HA H 4.259 0.020 1 123 16 16 LYS HB2 H 1.930 0.020 1 124 16 16 LYS HB3 H 1.930 0.020 1 125 16 16 LYS HG2 H 1.508 0.020 2 126 16 16 LYS HG3 H 1.271 0.020 2 127 16 16 LYS HD2 H 1.660 0.020 1 128 16 16 LYS HD3 H 1.660 0.020 1 129 16 16 LYS HE2 H 3.128 0.020 1 130 16 16 LYS HE3 H 3.128 0.020 1 131 16 16 LYS CA C 54.889 0.3 1 132 16 16 LYS CB C 29.491 0.3 1 133 16 16 LYS CG C 21.488 0.3 1 134 16 16 LYS CD C 27.149 0.3 1 135 16 16 LYS CE C 39.577 0.3 1 136 16 16 LYS N N 120.428 0.3 1 137 17 17 SER H H 8.678 0.020 1 138 17 17 SER HA H 4.147 0.020 1 139 17 17 SER HB2 H 3.621 0.020 1 140 17 17 SER HB3 H 3.621 0.020 1 141 17 17 SER CA C 58.609 0.3 1 142 17 17 SER CB C 59.470 0.3 1 143 17 17 SER N N 116.771 0.3 1 144 18 18 PHE H H 8.507 0.020 1 145 18 18 PHE HA H 4.695 0.020 1 146 18 18 PHE HB2 H 3.334 0.020 2 147 18 18 PHE HB3 H 3.109 0.020 2 148 18 18 PHE HD1 H 7.309 0.020 1 149 18 18 PHE HD2 H 7.309 0.020 1 150 18 18 PHE HE1 H 7.367 0.020 1 151 18 18 PHE HE2 H 7.367 0.020 1 152 18 18 PHE CA C 56.625 0.3 1 153 18 18 PHE CB C 35.901 0.3 1 154 18 18 PHE N N 119.572 0.3 1 155 19 19 CYS H H 7.894 0.020 1 156 19 19 CYS HA H 4.172 0.020 1 157 19 19 CYS HB2 H 3.048 0.020 1 158 19 19 CYS HB3 H 3.048 0.020 1 159 19 19 CYS CA C 57.371 0.3 1 160 19 19 CYS CB C 36.687 0.3 1 161 19 19 CYS N N 117.535 0.3 1 162 20 20 LYS H H 8.115 0.020 1 163 20 20 LYS HA H 4.458 0.020 1 164 20 20 LYS HB2 H 2.044 0.020 2 165 20 20 LYS HB3 H 1.649 0.020 2 166 20 20 LYS HG2 H 1.383 0.020 2 167 20 20 LYS HG3 H 1.301 0.020 2 168 20 20 LYS HD2 H 1.639 0.020 1 169 20 20 LYS HD3 H 1.639 0.020 1 170 20 20 LYS HE2 H 2.973 0.020 1 171 20 20 LYS HE3 H 2.973 0.020 1 172 20 20 LYS HZ H 7.474 0.020 1 173 20 20 LYS CA C 52.867 0.3 1 174 20 20 LYS CB C 29.268 0.3 1 175 20 20 LYS CG C 22.257 0.3 1 176 20 20 LYS CD C 26.368 0.3 1 177 20 20 LYS CE C 39.468 0.3 1 178 20 20 LYS N N 115.591 0.3 1 179 21 21 ASP H H 7.596 0.020 1 180 21 21 ASP HA H 4.559 0.020 1 181 21 21 ASP HB2 H 2.816 0.020 1 182 21 21 ASP HB3 H 2.816 0.020 1 183 21 21 ASP CA C 52.081 0.3 1 184 21 21 ASP CB C 38.455 0.3 1 185 21 21 ASP N N 121.881 0.3 1 186 22 22 SER H H 8.792 0.020 1 187 22 22 SER HA H 4.455 0.020 1 188 22 22 SER HB2 H 4.012 0.020 2 189 22 22 SER HB3 H 3.908 0.020 2 190 22 22 SER CA C 56.233 0.3 1 191 22 22 SER CB C 61.213 0.3 1 192 22 22 SER N N 120.435 0.3 1 193 23 23 GLY H H 8.466 0.020 1 194 23 23 GLY HA2 H 3.985 0.020 2 195 23 23 GLY HA3 H 4.272 0.020 2 196 23 23 GLY CA C 41.701 0.3 1 197 23 23 GLY N N 110.742 0.3 1 198 24 24 ARG H H 8.493 0.020 1 199 24 24 ARG HA H 3.889 0.020 1 200 24 24 ARG HB2 H 1.780 0.020 1 201 24 24 ARG HB3 H 1.780 0.020 1 202 24 24 ARG HG2 H 1.634 0.020 1 203 24 24 ARG HG3 H 1.634 0.020 1 204 24 24 ARG HD2 H 3.178 0.020 1 205 24 24 ARG HD3 H 3.178 0.020 1 206 24 24 ARG HE H 7.220 0.020 1 207 24 24 ARG CA C 54.760 0.3 1 208 24 24 ARG CG C 24.281 0.3 1 209 24 24 ARG CD C 40.601 0.3 1 210 24 24 ARG N N 119.286 0.3 1 211 25 25 ASN H H 8.788 0.020 1 212 25 25 ASN HA H 4.343 0.020 1 213 25 25 ASN HB2 H 2.573 0.020 2 214 25 25 ASN HB3 H 2.243 0.020 2 215 25 25 ASN CA C 53.132 0.3 1 216 25 25 ASN CB C 34.603 0.3 1 217 25 25 ASN N N 117.272 0.3 1 218 26 26 GLY H H 7.876 0.020 1 219 26 26 GLY HA2 H 4.228 0.020 2 220 26 26 GLY HA3 H 4.025 0.020 2 221 26 26 GLY CA C 44.495 0.3 1 222 26 26 GLY N N 109.133 0.3 1 223 27 27 VAL H H 7.706 0.020 1 224 27 27 VAL HA H 3.452 0.020 1 225 27 27 VAL HB H 2.004 0.020 1 226 27 27 VAL HG1 H 0.946 0.020 1 227 27 27 VAL HG2 H 0.874 0.020 1 228 27 27 VAL CA C 63.822 0.3 1 229 27 27 VAL CB C 29.230 0.3 1 230 27 27 VAL CG1 C 19.719 0.3 1 231 27 27 VAL CG2 C 18.132 0.3 1 232 27 27 VAL N N 121.229 0.3 1 233 28 28 LYS H H 7.570 0.020 1 234 28 28 LYS HA H 3.996 0.020 1 235 28 28 LYS HB2 H 1.784 0.020 1 236 28 28 LYS HB3 H 1.784 0.020 1 237 28 28 LYS HG2 H 1.548 0.020 2 238 28 28 LYS HG3 H 1.435 0.020 2 239 28 28 LYS HD2 H 1.285 0.020 1 240 28 28 LYS HD3 H 1.285 0.020 1 241 28 28 LYS HE2 H 2.799 0.020 1 242 28 28 LYS HE3 H 2.799 0.020 1 243 28 28 LYS HZ H 7.419 0.020 1 244 28 28 LYS CA C 56.538 0.3 1 245 28 28 LYS CB C 29.581 0.3 1 246 28 28 LYS CG C 22.196 0.3 1 247 28 28 LYS CD C 26.542 0.3 1 248 28 28 LYS CE C 39.125 0.3 1 249 28 28 LYS N N 118.992 0.3 1 250 29 29 LEU H H 7.988 0.020 1 251 29 29 LEU HA H 3.895 0.020 1 252 29 29 LEU HB2 H 1.779 0.020 2 253 29 29 LEU HB3 H 1.627 0.020 2 254 29 29 LEU HG H 1.715 0.020 1 255 29 29 LEU HD1 H 0.854 0.020 1 256 29 29 LEU HD2 H 0.854 0.020 1 257 29 29 LEU CA C 56.570 0.3 1 258 29 29 LEU CB C 38.736 0.3 1 259 29 29 LEU CG C 25.100 0.3 1 260 29 29 LEU CD1 C 22.015 0.3 1 261 29 29 LEU CD2 C 22.883 0.3 1 262 29 29 LEU N N 121.987 0.3 1 263 30 30 ARG H H 8.489 0.020 1 264 30 30 ARG HA H 3.637 0.020 1 265 30 30 ARG HB2 H 1.590 0.020 2 266 30 30 ARG HB3 H 1.903 0.020 2 267 30 30 ARG HG2 H 2.238 0.020 2 268 30 30 ARG HG3 H 1.359 0.020 2 269 30 30 ARG HD2 H 3.091 0.020 2 270 30 30 ARG HD3 H 3.550 0.020 2 271 30 30 ARG HE H 7.548 0.020 1 272 30 30 ARG CA C 57.969 0.3 1 273 30 30 ARG CB C 28.012 0.3 1 274 30 30 ARG CG C 27.604 0.3 1 275 30 30 ARG CD C 41.157 0.3 1 276 30 30 ARG N N 116.858 0.3 1 277 31 31 ALA H H 7.249 0.020 1 278 31 31 ALA HA H 4.193 0.020 1 279 31 31 ALA HB H 1.424 0.020 1 280 31 31 ALA CA C 51.444 0.3 1 281 31 31 ALA CB C 16.069 0.3 1 282 31 31 ALA N N 116.693 0.3 1 283 32 32 ASN H H 7.780 0.020 1 284 32 32 ASN HA H 4.839 0.020 1 285 32 32 ASN HB2 H 2.776 0.020 1 286 32 32 ASN HB3 H 2.776 0.020 1 287 32 32 ASN CA C 52.348 0.3 1 288 32 32 ASN CB C 38.116 0.3 1 289 32 32 ASN N N 115.164 0.3 1 290 33 33 CYS H H 8.194 0.020 1 291 33 33 CYS HA H 5.463 0.020 1 292 33 33 CYS HB2 H 3.051 0.020 2 293 33 33 CYS HB3 H 2.987 0.020 2 294 33 33 CYS CA C 50.424 0.3 1 295 33 33 CYS CB C 35.893 0.3 1 296 33 33 CYS N N 121.327 0.3 1 297 34 34 LYS H H 8.935 0.020 1 298 34 34 LYS HA H 3.694 0.020 1 299 34 34 LYS HB2 H 1.880 0.020 2 300 34 34 LYS HB3 H 1.717 0.020 2 301 34 34 LYS HG2 H 1.602 0.020 2 302 34 34 LYS HG3 H 1.364 0.020 2 303 34 34 LYS HD2 H 1.740 0.020 1 304 34 34 LYS HD3 H 1.740 0.020 1 305 34 34 LYS HE2 H 3.084 0.020 1 306 34 34 LYS HE3 H 3.084 0.020 1 307 34 34 LYS CA C 59.162 0.3 1 308 34 34 LYS CB C 31.024 0.3 1 309 34 34 LYS CG C 24.133 0.3 1 310 34 34 LYS CD C 27.221 0.3 1 311 34 34 LYS CE C 39.679 0.3 1 312 34 34 LYS N N 121.201 0.3 1 313 35 35 LYS H H 7.471 0.020 1 314 35 35 LYS HA H 4.103 0.020 1 315 35 35 LYS HB2 H 1.327 0.020 2 316 35 35 LYS HB3 H 1.703 0.020 2 317 35 35 LYS HG2 H 1.292 0.020 1 318 35 35 LYS HG3 H 1.292 0.020 1 319 35 35 LYS HD2 H 1.662 0.020 2 320 35 35 LYS HD3 H 1.580 0.020 2 321 35 35 LYS HE2 H 2.939 0.020 1 322 35 35 LYS HE3 H 2.939 0.020 1 323 35 35 LYS HZ H 7.466 0.020 1 324 35 35 LYS CA C 56.315 0.3 1 325 35 35 LYS CB C 30.038 0.3 1 326 35 35 LYS CG C 22.191 0.3 1 327 35 35 LYS CD C 26.423 0.3 1 328 35 35 LYS CE C 39.593 0.3 1 329 35 35 LYS N N 116.997 0.3 1 330 36 36 THR H H 10.727 0.020 1 331 36 36 THR HA H 3.786 0.020 1 332 36 36 THR HB H 3.954 0.020 1 333 36 36 THR HG2 H 1.025 0.020 1 334 36 36 THR CA C 65.454 0.3 1 335 36 36 THR CB C 65.017 0.3 1 336 36 36 THR CG2 C 18.812 0.3 1 337 36 36 THR N N 125.069 0.3 1 338 37 37 CYS H H 8.615 0.020 1 339 37 37 CYS HA H 4.956 0.020 1 340 37 37 CYS HB2 H 3.342 0.020 2 341 37 37 CYS HB3 H 2.703 0.020 2 342 37 37 CYS CA C 52.837 0.3 1 343 37 37 CYS CB C 32.133 0.3 1 344 37 37 CYS N N 113.289 0.3 1 345 38 38 GLY H H 8.025 0.020 1 346 38 38 GLY HA2 H 4.037 0.020 1 347 38 38 GLY HA3 H 4.037 0.020 1 348 38 38 GLY CA C 44.374 0.3 1 349 38 38 GLY N N 110.197 0.3 1 350 39 39 LEU H H 8.603 0.020 1 351 39 39 LEU HA H 4.432 0.020 1 352 39 39 LEU HB2 H 1.700 0.020 1 353 39 39 LEU HB3 H 1.700 0.020 1 354 39 39 LEU HG H 1.413 0.020 1 355 39 39 LEU HD1 H 0.907 0.020 1 356 39 39 LEU HD2 H 0.792 0.020 1 357 39 39 LEU CA C 52.036 0.3 1 358 39 39 LEU CB C 39.035 0.3 1 359 39 39 LEU CG C 24.724 0.3 1 360 39 39 LEU CD1 C 23.254 0.3 1 361 39 39 LEU CD2 C 20.045 0.3 1 362 39 39 LEU N N 119.421 0.3 1 363 40 40 CYS H H 7.778 0.020 1 364 40 40 CYS HA H 4.332 0.020 1 365 40 40 CYS HB2 H 3.266 0.020 2 366 40 40 CYS HB3 H 3.083 0.020 2 367 40 40 CYS CA C 52.386 0.3 1 368 40 40 CYS CB C 36.583 0.3 1 369 40 40 CYS N N 121.378 0.3 1 stop_ save_