data_25857 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Lacticin Q and Aureocin A53 ; _BMRB_accession_number 25857 _BMRB_flat_file_name bmr25857.str _Entry_type original _Submission_date 2015-10-22 _Accession_date 2015-10-22 _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 Acedo Jeella Z. . 2 'van Belkum' Marco J . 3 Lohans Christopher T. . 4 Towle Kaitlyn M. . 5 Miskolzie Mark . . 6 Vederas John C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 339 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25858 'Lacticin Q' stop_ _Original_release_date 2016-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear Magnetic Resonance Solution Structures of Lacticin Q and Aureocin A53 Reveal a Structural Motif Conserved among Leaderless Bacteriocins with Broad-Spectrum Activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26771761 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Acedo Jeella Z. . 2 'van Belkum' Marco J . 3 Lohans Christopher T. . 4 Towle Kaitlyn M. . 5 Miskolzie Mark . . 6 Vederas John C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 733 _Page_last 742 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Aureocin A53' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Aureocin A53' $Aureocin_A53 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_Aureocin_A53 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Aureocin_A53 _Molecular_mass 5994.296 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; MSWLNFLKYIAKYGKKAVSA AWKYKGKVLEWLNVGPTLEW VWQKLKKIAGL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 TRP 4 4 LEU 5 5 ASN 6 6 PHE 7 7 LEU 8 8 LYS 9 9 TYR 10 10 ILE 11 11 ALA 12 12 LYS 13 13 TYR 14 14 GLY 15 15 LYS 16 16 LYS 17 17 ALA 18 18 VAL 19 19 SER 20 20 ALA 21 21 ALA 22 22 TRP 23 23 LYS 24 24 TYR 25 25 LYS 26 26 GLY 27 27 LYS 28 28 VAL 29 29 LEU 30 30 GLU 31 31 TRP 32 32 LEU 33 33 ASN 34 34 VAL 35 35 GLY 36 36 PRO 37 37 THR 38 38 LEU 39 39 GLU 40 40 TRP 41 41 VAL 42 42 TRP 43 43 GLN 44 44 LYS 45 45 LEU 46 46 LYS 47 47 LYS 48 48 ILE 49 49 ALA 50 50 GLY 51 51 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Aureocin_A53 'Staphylococcus aureus' 1280 Bacteria Eubacteria Staphylococcus aureus 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 $Aureocin_A53 'recombinant technology' . Escherichia coli . pET-SUMO 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 $Aureocin_A53 1 mM 'natural abundance' DSS 0.01 '% w/v' 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model vNMRJ _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 'ionic strength' 0 . M pH 7 . pH pressure 1 . atm temperature 273 . 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 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 TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 'Aureocin A53' _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 MET HA H 4.2499 0.0200 1 2 1 1 MET HB2 H 2.2893 0.0200 2 3 1 1 MET HB3 H 2.1258 0.0200 2 4 1 1 MET HG2 H 2.5790 0.0200 2 5 1 1 MET HG3 H 2.6981 0.0200 2 6 2 2 SER H H 8.7726 0.0200 1 7 2 2 SER HA H 4.8848 0.0200 1 8 2 2 SER HB2 H 3.9843 0.0200 2 9 2 2 SER HB3 H 4.3740 0.0200 2 10 3 3 TRP H H 8.9659 0.0200 1 11 3 3 TRP HA H 4.4582 0.0200 1 12 3 3 TRP HB2 H 3.1990 0.0200 2 13 3 3 TRP HB3 H 3.2762 0.0200 2 14 3 3 TRP HD1 H 7.1003 0.0200 1 15 3 3 TRP HE1 H 9.0933 0.0200 1 16 3 3 TRP HE3 H 7.2209 0.0200 1 17 3 3 TRP HZ2 H 4.8923 0.0200 1 18 3 3 TRP HZ3 H 6.7482 0.0200 1 19 3 3 TRP HH2 H 6.2928 0.0200 1 20 4 4 LEU H H 8.3363 0.0200 1 21 4 4 LEU HA H 3.8165 0.0200 1 22 4 4 LEU HB2 H 1.7599 0.0200 2 23 4 4 LEU HB3 H 1.5158 0.0200 2 24 4 4 LEU HG H 1.8476 0.0200 1 25 4 4 LEU HD1 H 1.0318 0.0200 2 26 4 4 LEU HD2 H 0.9803 0.0200 2 27 5 5 ASN H H 7.8152 0.0200 1 28 5 5 ASN HA H 4.5147 0.0200 1 29 5 5 ASN HB2 H 3.0320 0.0200 2 30 5 5 ASN HB3 H 2.7645 0.0200 2 31 5 5 ASN HD21 H 7.7490 0.0200 2 32 5 5 ASN HD22 H 7.1223 0.0200 2 33 6 6 PHE H H 8.5036 0.0200 1 34 6 6 PHE HA H 4.2967 0.0200 1 35 6 6 PHE HB2 H 3.2414 0.0200 2 36 6 6 PHE HB3 H 3.2016 0.0200 2 37 7 7 LEU H H 8.1105 0.0200 1 38 7 7 LEU HA H 3.4633 0.0200 1 39 7 7 LEU HB2 H 1.4659 0.0200 2 40 7 7 LEU HB3 H 1.0713 0.0200 2 41 7 7 LEU HG H 0.5227 0.0200 1 42 7 7 LEU HD1 H 0.3786 0.0200 2 43 7 7 LEU HD2 H 0.1099 0.0200 2 44 8 8 LYS H H 7.3904 0.0200 1 45 8 8 LYS HA H 3.8843 0.0200 1 46 8 8 LYS HB2 H 1.8557 0.0200 2 47 8 8 LYS HB3 H 1.8557 0.0200 2 48 8 8 LYS HG2 H 1.5744 0.0200 2 49 8 8 LYS HG3 H 1.3937 0.0200 2 50 8 8 LYS HD2 H 1.6739 0.0200 2 51 8 8 LYS HD3 H 1.6743 0.0200 2 52 8 8 LYS HE2 H 2.9479 0.0200 2 53 8 8 LYS HE3 H 2.9466 0.0200 2 54 9 9 TYR H H 7.7839 0.0200 1 55 9 9 TYR HA H 4.0103 0.0200 1 56 9 9 TYR HB2 H 3.1812 0.0200 2 57 9 9 TYR HB3 H 3.0969 0.0200 2 58 9 9 TYR HD1 H 6.9390 0.0200 3 59 9 9 TYR HD2 H 6.9400 0.0200 3 60 9 9 TYR HE1 H 6.8410 0.0200 3 61 9 9 TYR HE2 H 6.8372 0.0200 3 62 10 10 ILE H H 7.6732 0.0200 1 63 10 10 ILE HA H 3.5792 0.0200 1 64 10 10 ILE HB H 1.5648 0.0200 1 65 10 10 ILE HG12 H 0.9444 0.0200 2 66 10 10 ILE HG13 H 0.8145 0.0200 2 67 10 10 ILE HG2 H 0.4032 0.0200 1 68 10 10 ILE HD1 H 0.4715 0.0200 1 69 11 11 ALA H H 7.0128 0.0200 1 70 11 11 ALA HA H 3.6446 0.0200 1 71 11 11 ALA HB H 1.3117 0.0200 1 72 12 12 LYS H H 7.1000 0.0200 1 73 12 12 LYS HA H 3.9251 0.0200 1 74 12 12 LYS HB2 H 1.2991 0.0200 2 75 12 12 LYS HB3 H 1.4013 0.0200 2 76 12 12 LYS HG2 H 0.5742 0.0200 2 77 12 12 LYS HG3 H -0.2910 0.0200 2 78 12 12 LYS HD2 H 1.0905 0.0200 2 79 12 12 LYS HD3 H 1.0913 0.0200 2 80 12 12 LYS HE2 H 2.5015 0.0200 2 81 12 12 LYS HE3 H 2.2637 0.0200 2 82 13 13 TYR H H 7.7152 0.0200 1 83 13 13 TYR HA H 4.5404 0.0200 1 84 13 13 TYR HB2 H 3.1144 0.0200 2 85 13 13 TYR HB3 H 2.2077 0.0200 2 86 13 13 TYR HD1 H 6.2236 0.0200 3 87 13 13 TYR HD2 H 6.2248 0.0200 3 88 13 13 TYR HE1 H 6.0725 0.0200 3 89 13 13 TYR HE2 H 6.0732 0.0200 3 90 14 14 GLY H H 7.4721 0.0200 1 91 14 14 GLY HA2 H 4.5813 0.0200 2 92 14 14 GLY HA3 H 3.8812 0.0200 2 93 15 15 LYS H H 8.4961 0.0200 1 94 15 15 LYS HA H 3.9976 0.0200 1 95 15 15 LYS HB2 H 1.9003 0.0200 2 96 15 15 LYS HB3 H 1.9003 0.0200 2 97 15 15 LYS HG2 H 1.5256 0.0200 2 98 15 15 LYS HG3 H 1.5956 0.0200 2 99 15 15 LYS HD2 H 1.7320 0.0200 2 100 15 15 LYS HD3 H 1.7320 0.0200 2 101 15 15 LYS HE2 H 3.0235 0.0200 2 102 15 15 LYS HE3 H 3.0235 0.0200 2 103 16 16 LYS H H 8.8047 0.0200 1 104 16 16 LYS HA H 4.2055 0.0200 1 105 16 16 LYS HB2 H 2.0037 0.0200 2 106 16 16 LYS HB3 H 1.9053 0.0200 2 107 16 16 LYS HG2 H 1.6553 0.0200 2 108 16 16 LYS HG3 H 1.5294 0.0200 2 109 16 16 LYS HD2 H 1.7930 0.0200 2 110 16 16 LYS HD3 H 1.7930 0.0200 2 111 16 16 LYS HE2 H 3.0720 0.0200 2 112 16 16 LYS HE3 H 3.0720 0.0200 2 113 17 17 ALA H H 7.4409 0.0200 1 114 17 17 ALA HA H 4.2396 0.0200 1 115 17 17 ALA HB H 1.5159 0.0200 1 116 18 18 VAL H H 7.2855 0.0200 1 117 18 18 VAL HA H 3.5277 0.0200 1 118 18 18 VAL HB H 2.1673 0.0200 1 119 18 18 VAL HG1 H 0.9341 0.0200 2 120 18 18 VAL HG2 H 1.1685 0.0200 2 121 19 19 SER H H 8.5265 0.0200 1 122 19 19 SER HA H 4.5119 0.0200 1 123 19 19 SER HB2 H 4.0867 0.0200 2 124 19 19 SER HB3 H 4.0622 0.0200 2 125 20 20 ALA H H 8.0494 0.0200 1 126 20 20 ALA HA H 4.4844 0.0200 1 127 20 20 ALA HB H 1.7718 0.0200 1 128 21 21 ALA H H 8.3010 0.0200 1 129 21 21 ALA HA H 4.2118 0.0200 1 130 21 21 ALA HB H 1.6112 0.0200 1 131 22 22 TRP H H 7.7143 0.0200 1 132 22 22 TRP HA H 4.5252 0.0200 1 133 22 22 TRP HB2 H 3.5210 0.0200 2 134 22 22 TRP HB3 H 3.3748 0.0200 2 135 22 22 TRP HD1 H 7.6931 0.0200 1 136 22 22 TRP HE1 H 10.2716 0.0200 1 137 22 22 TRP HE3 H 7.8905 0.0200 1 138 22 22 TRP HZ2 H 7.7315 0.0200 1 139 22 22 TRP HZ3 H 7.2259 0.0200 1 140 22 22 TRP HH2 H 7.5466 0.0200 1 141 23 23 LYS H H 8.3081 0.0200 1 142 23 23 LYS HA H 4.0507 0.0200 1 143 23 23 LYS HB2 H 1.9207 0.0200 2 144 23 23 LYS HB3 H 1.9219 0.0200 2 145 23 23 LYS HG2 H 1.1601 0.0200 2 146 23 23 LYS HG3 H 0.5321 0.0200 2 147 23 23 LYS HD2 H 1.6315 0.0200 2 148 23 23 LYS HD3 H 1.5651 0.0200 2 149 23 23 LYS HE2 H 2.9023 0.0200 2 150 23 23 LYS HE3 H 2.8516 0.0200 2 151 24 24 TYR H H 8.1857 0.0200 1 152 24 24 TYR HA H 4.8095 0.0200 1 153 24 24 TYR HB2 H 3.3712 0.0200 2 154 24 24 TYR HB3 H 2.6390 0.0200 2 155 24 24 TYR HD1 H 7.3504 0.0200 3 156 24 24 TYR HD2 H 7.3519 0.0200 3 157 24 24 TYR HE1 H 6.8243 0.0200 3 158 24 24 TYR HE2 H 6.8218 0.0200 3 159 25 25 LYS H H 6.9630 0.0200 1 160 25 25 LYS HA H 3.8745 0.0200 1 161 25 25 LYS HB2 H 1.9872 0.0200 2 162 25 25 LYS HB3 H 1.6188 0.0200 2 163 25 25 LYS HG2 H 0.7020 0.0200 2 164 25 25 LYS HG3 H 0.0677 0.0200 2 165 25 25 LYS HD2 H 0.9452 0.0200 2 166 25 25 LYS HD3 H 1.2982 0.0200 2 167 26 26 GLY HA2 H 8.5286 0.0200 2 168 26 26 GLY HA3 H 3.5697 0.0200 2 169 27 27 LYS H H 7.3315 0.0200 1 170 27 27 LYS HA H 3.5888 0.0200 1 171 27 27 LYS HB2 H 1.4205 0.0200 2 172 27 27 LYS HB3 H 1.4192 0.0200 2 173 27 27 LYS HG2 H 1.1424 0.0200 2 174 27 27 LYS HG3 H 0.3905 0.0200 2 175 27 27 LYS HD2 H 1.4567 0.0200 2 176 27 27 LYS HD3 H 1.4562 0.0200 2 177 27 27 LYS HE2 H 2.9045 0.0200 2 178 27 27 LYS HE3 H 2.9045 0.0200 2 179 28 28 VAL H H 8.1949 0.0200 1 180 28 28 VAL HA H 3.6112 0.0200 1 181 28 28 VAL HB H 2.4135 0.0200 1 182 28 28 VAL HG1 H 0.8819 0.0200 2 183 28 28 VAL HG2 H 1.2973 0.0200 2 184 29 29 LEU H H 8.8180 0.0200 1 185 29 29 LEU HA H 4.0029 0.0200 1 186 29 29 LEU HB2 H 1.7627 0.0200 2 187 29 29 LEU HB3 H 1.3760 0.0200 2 188 29 29 LEU HG H 1.6753 0.0200 1 189 29 29 LEU HD1 H 0.7219 0.0200 2 190 29 29 LEU HD2 H 0.6057 0.0200 2 191 30 30 GLU H H 6.9323 0.0200 1 192 30 30 GLU HA H 4.2070 0.0200 1 193 30 30 GLU HB2 H 2.0507 0.0200 2 194 30 30 GLU HB3 H 2.0508 0.0200 2 195 30 30 GLU HG2 H 2.4109 0.0200 2 196 30 30 GLU HG3 H 2.5472 0.0200 2 197 31 31 TRP H H 8.4265 0.0200 1 198 31 31 TRP HA H 4.8849 0.0200 1 199 31 31 TRP HB2 H 3.7018 0.0200 2 200 31 31 TRP HB3 H 3.4278 0.0200 2 201 31 31 TRP HD1 H 7.2820 0.0200 1 202 31 31 TRP HE1 H 10.1945 0.0200 1 203 31 31 TRP HE3 H 7.2728 0.0200 1 204 31 31 TRP HZ2 H 7.3491 0.0200 1 205 31 31 TRP HZ3 H 6.4752 0.0200 1 206 31 31 TRP HH2 H 6.7586 0.0200 1 207 32 32 LEU H H 9.2545 0.0200 1 208 32 32 LEU HA H 4.0339 0.0200 1 209 32 32 LEU HB2 H 2.0155 0.0200 2 210 32 32 LEU HB3 H 1.6031 0.0200 2 211 32 32 LEU HG H 1.8385 0.0200 1 212 32 32 LEU HD1 H 0.9424 0.0200 2 213 32 32 LEU HD2 H 0.7762 0.0200 2 214 33 33 ASN H H 7.5892 0.0200 1 215 33 33 ASN HA H 4.8103 0.0200 1 216 33 33 ASN HB2 H 3.0021 0.0200 2 217 33 33 ASN HB3 H 3.0021 0.0200 2 218 33 33 ASN HD21 H 7.5509 0.0200 2 219 33 33 ASN HD22 H 6.9110 0.0200 2 220 34 34 VAL H H 7.4165 0.0200 1 221 34 34 VAL HA H 4.5082 0.0200 1 222 34 34 VAL HB H 2.2729 0.0200 1 223 34 34 VAL HG1 H 1.0250 0.0200 2 224 34 34 VAL HG2 H 1.1670 0.0200 2 225 35 35 GLY H H 8.2946 0.0200 1 226 35 35 GLY HA2 H 2.9081 0.0200 2 227 35 35 GLY HA3 H 2.9871 0.0200 2 228 36 36 PRO HA H 4.3914 0.0200 1 229 36 36 PRO HB2 H 2.0641 0.0200 2 230 36 36 PRO HB3 H 1.9236 0.0200 2 231 36 36 PRO HG2 H 1.7767 0.0200 2 232 36 36 PRO HG3 H 1.9944 0.0200 2 233 36 36 PRO HD2 H 2.5931 0.0200 2 234 36 36 PRO HD3 H 2.5928 0.0200 2 235 37 37 THR H H 6.5953 0.0200 1 236 37 37 THR HA H 4.7209 0.0200 1 237 37 37 THR HB H 4.6375 0.0200 1 238 37 37 THR HG2 H 1.2343 0.0200 1 239 38 38 LEU H H 8.7484 0.0200 1 240 38 38 LEU HA H 4.0649 0.0200 1 241 38 38 LEU HB2 H 1.1111 0.0200 2 242 38 38 LEU HB3 H 0.9650 0.0200 2 243 38 38 LEU HG H 1.8516 0.0200 1 244 38 38 LEU HD1 H 0.8151 0.0200 2 245 38 38 LEU HD2 H 0.7759 0.0200 2 246 39 39 GLU H H 8.0992 0.0200 1 247 39 39 GLU HA H 4.5114 0.0200 1 248 39 39 GLU HB2 H 1.9919 0.0200 2 249 39 39 GLU HB3 H 2.4404 0.0200 2 250 39 39 GLU HG2 H 2.5449 0.0200 2 251 39 39 GLU HG3 H 2.7002 0.0200 2 252 40 40 TRP H H 8.2852 0.0200 1 253 40 40 TRP HA H 4.0376 0.0200 1 254 40 40 TRP HB2 H 3.4229 0.0200 2 255 40 40 TRP HB3 H 3.3566 0.0200 2 256 40 40 TRP HD1 H 7.3237 0.0200 1 257 40 40 TRP HE1 H 10.1928 0.0200 1 258 40 40 TRP HE3 H 7.2789 0.0200 1 259 40 40 TRP HZ2 H 7.4528 0.0200 1 260 40 40 TRP HZ3 H 7.0250 0.0200 1 261 40 40 TRP HH2 H 7.1341 0.0200 1 262 41 41 VAL H H 7.5395 0.0200 1 263 41 41 VAL HA H 3.2958 0.0200 1 264 41 41 VAL HB H 2.5142 0.0200 1 265 41 41 VAL HG1 H 0.8101 0.0200 2 266 41 41 VAL HG2 H 1.3258 0.0200 2 267 42 42 TRP H H 8.8137 0.0200 1 268 42 42 TRP HA H 5.0520 0.0200 1 269 42 42 TRP HB2 H 3.8186 0.0200 2 270 42 42 TRP HB3 H 3.6267 0.0200 2 271 42 42 TRP HD1 H 7.3824 0.0200 1 272 42 42 TRP HE1 H 9.2762 0.0200 1 273 42 42 TRP HE3 H 7.5770 0.0200 1 274 42 42 TRP HZ3 H 6.7118 0.0200 1 275 42 42 TRP HH2 H 6.8254 0.0200 1 276 43 43 GLN H H 8.4660 0.0200 1 277 43 43 GLN HA H 3.0615 0.0200 1 278 43 43 GLN HB2 H 1.8111 0.0200 2 279 43 43 GLN HB3 H 1.7505 0.0200 2 280 43 43 GLN HG2 H 2.4154 0.0200 2 281 43 43 GLN HG3 H 2.4742 0.0200 2 282 43 43 GLN HE21 H 7.6185 0.0200 2 283 43 43 GLN HE22 H 6.7725 0.0200 2 284 44 44 LYS H H 6.8453 0.0200 1 285 44 44 LYS HA H 3.1892 0.0200 1 286 44 44 LYS HB2 H 0.5671 0.0200 2 287 44 44 LYS HB3 H -0.7934 0.0200 2 288 44 44 LYS HG3 H -0.5082 0.0200 2 289 44 44 LYS HD2 H 0.0440 0.0200 2 290 44 44 LYS HD3 H 0.1319 0.0200 2 291 44 44 LYS HE2 H 1.6756 0.0200 2 292 44 44 LYS HE3 H 1.9310 0.0200 2 293 45 45 LEU H H 7.9320 0.0200 1 294 45 45 LEU HA H 4.1177 0.0200 1 295 45 45 LEU HB2 H 2.3936 0.0200 2 296 45 45 LEU HB3 H 2.3936 0.0200 2 297 45 45 LEU HG H 1.6195 0.0200 1 298 45 45 LEU HD1 H 1.0796 0.0200 2 299 45 45 LEU HD2 H 1.5050 0.0200 2 300 46 46 LYS H H 8.7412 0.0200 1 301 46 46 LYS HA H 3.0905 0.0200 1 302 46 46 LYS HB2 H 0.7198 0.0200 2 303 46 46 LYS HB3 H 0.1538 0.0200 2 304 46 46 LYS HG2 H 0.5053 0.0200 2 305 46 46 LYS HG3 H 0.6566 0.0200 2 306 46 46 LYS HD2 H 1.0884 0.0200 2 307 46 46 LYS HD3 H 1.0185 0.0200 2 308 46 46 LYS HE2 H 2.7828 0.0200 2 309 46 46 LYS HE3 H 2.6760 0.0200 2 310 47 47 LYS H H 6.7664 0.0200 1 311 47 47 LYS HA H 3.9803 0.0200 1 312 47 47 LYS HB2 H 1.7241 0.0200 2 313 47 47 LYS HB3 H 1.6069 0.0200 2 314 47 47 LYS HG2 H 1.2873 0.0200 2 315 47 47 LYS HG3 H 1.2870 0.0200 2 316 47 47 LYS HD2 H 1.5305 0.0200 2 317 47 47 LYS HD3 H 1.5303 0.0200 2 318 47 47 LYS HE2 H 2.8599 0.0200 2 319 47 47 LYS HE3 H 2.8598 0.0200 2 320 48 48 ILE H H 7.6342 0.0200 1 321 48 48 ILE HA H 3.9947 0.0200 1 322 48 48 ILE HB H 1.7672 0.0200 1 323 48 48 ILE HG12 H 1.4368 0.0200 2 324 48 48 ILE HG13 H 1.1190 0.0200 2 325 48 48 ILE HG2 H 0.6669 0.0200 1 326 48 48 ILE HD1 H 0.8157 0.0200 1 327 49 49 ALA H H 8.0465 0.0200 1 328 49 49 ALA HA H 4.4746 0.0200 1 329 49 49 ALA HB H 1.4382 0.0200 1 330 50 50 GLY H H 7.5141 0.0200 1 331 50 50 GLY HA2 H 3.9069 0.0200 2 332 50 50 GLY HA3 H 3.9069 0.0200 2 333 51 51 LEU H H 7.8850 0.0200 1 334 51 51 LEU HA H 4.2863 0.0200 1 335 51 51 LEU HB2 H 1.7697 0.0200 2 336 51 51 LEU HB3 H 1.7687 0.0200 2 337 51 51 LEU HG H 1.4913 0.0200 1 338 51 51 LEU HD1 H 0.9559 0.0200 2 339 51 51 LEU HD2 H 0.8905 0.0200 2 stop_ save_