data_25858 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Lacticin Q and Aureocin A53 ; _BMRB_accession_number 25858 _BMRB_flat_file_name bmr25858.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" 315 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25857 'Aureocin A53' 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 'Lacticin Q' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Lacticin Q' $Lacticin_Q 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_Lacticin_Q _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lacticin_Q _Molecular_mass 5906.144 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; MAGFLKVVQLLAKYGSKAVQ WAWANKGKILDWLNAGQAID WVVSKIKQILGIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLY 4 4 PHE 5 5 LEU 6 6 LYS 7 7 VAL 8 8 VAL 9 9 GLN 10 10 LEU 11 11 LEU 12 12 ALA 13 13 LYS 14 14 TYR 15 15 GLY 16 16 SER 17 17 LYS 18 18 ALA 19 19 VAL 20 20 GLN 21 21 TRP 22 22 ALA 23 23 TRP 24 24 ALA 25 25 ASN 26 26 LYS 27 27 GLY 28 28 LYS 29 29 ILE 30 30 LEU 31 31 ASP 32 32 TRP 33 33 LEU 34 34 ASN 35 35 ALA 36 36 GLY 37 37 GLN 38 38 ALA 39 39 ILE 40 40 ASP 41 41 TRP 42 42 VAL 43 43 VAL 44 44 SER 45 45 LYS 46 46 ILE 47 47 LYS 48 48 GLN 49 49 ILE 50 50 LEU 51 51 GLY 52 52 ILE 53 53 LYS 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 $Lacticin_Q 'Lactococcus lactis' 1358 Bacteria Eubacteria Lactococcus lactis 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 $Lacticin_Q '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 $Lacticin_Q 0.8 mM 'natural abundance' DSS 0.01 '% w/v' 'natural abundance' TFE 25 % '[U-99% 2H]' H2O 75 % '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 6 . 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 'Lacticin Q' _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 4.1811 0.0200 1 2 1 1 MET HB2 H 2.2509 0.0200 2 3 1 1 MET HB3 H 2.2010 0.0200 2 4 1 1 MET HG2 H 2.6915 0.0200 2 5 1 1 MET HG3 H 2.6331 0.0200 2 6 2 2 ALA H H 8.7769 0.0200 1 7 2 2 ALA HA H 4.4491 0.0200 1 8 2 2 ALA HB H 1.5353 0.0200 1 9 3 3 GLY H H 8.6400 0.0200 1 10 3 3 GLY HA2 H 3.9832 0.0200 2 11 3 3 GLY HA3 H 3.8833 0.0200 2 12 4 4 PHE H H 8.3090 0.0200 1 13 4 4 PHE HA H 4.0472 0.0200 1 14 4 4 PHE HB2 H 3.1524 0.0200 2 15 4 4 PHE HB3 H 2.9015 0.0200 2 16 4 4 PHE HD1 H 6.9755 0.0200 3 17 4 4 PHE HD2 H 6.9747 0.0200 3 18 4 4 PHE HE1 H 6.8393 0.0200 3 19 4 4 PHE HE2 H 6.8466 0.0200 3 20 4 4 PHE HZ H 6.6255 0.0200 1 21 5 5 LEU H H 7.5216 0.0200 1 22 5 5 LEU HA H 3.9122 0.0200 1 23 5 5 LEU HB2 H 1.8421 0.0200 2 24 5 5 LEU HB3 H 1.6155 0.0200 2 25 5 5 LEU HG H 1.7710 0.0200 1 26 5 5 LEU HD1 H 1.0549 0.0200 2 27 5 5 LEU HD2 H 0.9957 0.0200 2 28 6 6 LYS H H 7.5518 0.0200 1 29 6 6 LYS HA H 3.9595 0.0200 1 30 6 6 LYS HB2 H 2.1848 0.0200 2 31 6 6 LYS HB3 H 2.1856 0.0200 2 32 6 6 LYS HG2 H 2.1303 0.0200 2 33 6 6 LYS HG3 H 2.4517 0.0200 2 34 7 7 VAL H H 7.5493 0.0200 1 35 7 7 VAL HA H 3.4472 0.0200 1 36 7 7 VAL HB H 2.3082 0.0200 1 37 7 7 VAL HG1 H 1.1385 0.0200 2 38 7 7 VAL HG2 H 0.8844 0.0200 2 39 8 8 VAL H H 7.6193 0.0200 1 40 8 8 VAL HA H 3.3369 0.0200 1 41 8 8 VAL HB H 2.0026 0.0200 1 42 8 8 VAL HG1 H 0.8816 0.0200 2 43 8 8 VAL HG2 H 0.5139 0.0200 2 44 9 9 GLN H H 8.0524 0.0200 1 45 9 9 GLN HA H 3.9028 0.0200 1 46 9 9 GLN HB2 H 2.2796 0.0200 2 47 9 9 GLN HB3 H 2.1382 0.0200 2 48 9 9 GLN HG2 H 2.5915 0.0200 2 49 9 9 GLN HG3 H 2.2618 0.0200 2 50 9 9 GLN HE21 H 7.3088 0.0200 2 51 9 9 GLN HE22 H 6.8615 0.0200 2 52 10 10 LEU H H 7.9219 0.0200 1 53 10 10 LEU HA H 4.1529 0.0200 1 54 10 10 LEU HB2 H 2.0541 0.0200 2 55 10 10 LEU HB3 H 1.5458 0.0200 2 56 10 10 LEU HG H 1.9085 0.0200 1 57 10 10 LEU HD1 H 0.9247 0.0200 2 58 10 10 LEU HD2 H 0.8895 0.0200 2 59 11 11 LEU H H 8.2188 0.0200 1 60 11 11 LEU HA H 4.3117 0.0200 1 61 11 11 LEU HB2 H 1.9841 0.0200 2 62 11 11 LEU HB3 H 1.9841 0.0200 2 63 11 11 LEU HG H 1.4659 0.0200 1 64 11 11 LEU HD1 H 0.9051 0.0200 2 65 11 11 LEU HD2 H 0.9409 0.0200 2 66 12 12 ALA H H 8.0468 0.0200 1 67 12 12 ALA HA H 3.9141 0.0200 1 68 12 12 ALA HB H 1.4619 0.0200 1 69 13 13 LYS H H 7.4926 0.0200 1 70 13 13 LYS HA H 3.9863 0.0200 1 71 13 13 LYS HB2 H 1.5324 0.0200 2 72 13 13 LYS HB3 H 1.5316 0.0200 2 73 13 13 LYS HG2 H 0.8459 0.0200 2 74 13 13 LYS HG3 H 1.0590 0.0200 2 75 13 13 LYS HD2 H 1.6287 0.0200 2 76 13 13 LYS HD3 H 1.4453 0.0200 2 77 13 13 LYS HE2 H 2.8750 0.0200 2 78 13 13 LYS HE3 H 2.8750 0.0200 2 79 14 14 TYR H H 8.1520 0.0200 1 80 14 14 TYR HA H 4.6083 0.0200 1 81 14 14 TYR HB2 H 3.3656 0.0200 2 82 14 14 TYR HB3 H 2.8523 0.0200 2 83 14 14 TYR HD1 H 7.2075 0.0200 3 84 14 14 TYR HD2 H 7.2054 0.0200 3 85 14 14 TYR HE1 H 6.7501 0.0200 3 86 14 14 TYR HE2 H 6.7500 0.0200 3 87 15 15 GLY H H 8.4500 0.0200 1 88 15 15 GLY HA2 H 3.6734 0.0200 2 89 15 15 GLY HA3 H 3.6042 0.0200 2 90 16 16 SER H H 8.4465 0.0200 1 91 16 16 SER HA H 4.0872 0.0200 1 92 16 16 SER HB2 H 3.9831 0.0200 2 93 16 16 SER HB3 H 3.9831 0.0200 2 94 17 17 LYS H H 8.4716 0.0200 1 95 17 17 LYS HA H 4.2124 0.0200 1 96 17 17 LYS HB2 H 1.9826 0.0200 2 97 17 17 LYS HB3 H 1.8942 0.0200 2 98 17 17 LYS HG2 H 1.5240 0.0200 2 99 17 17 LYS HG3 H 1.6533 0.0200 2 100 17 17 LYS HD2 H 1.7846 0.0200 2 101 17 17 LYS HD3 H 1.7850 0.0200 2 102 17 17 LYS HE2 H 3.0536 0.0200 2 103 17 17 LYS HE3 H 3.0531 0.0200 2 104 18 18 ALA H H 7.4827 0.0200 1 105 18 18 ALA HA H 4.1942 0.0200 1 106 18 18 ALA HB H 1.5067 0.0200 1 107 19 19 VAL H H 7.3324 0.0200 1 108 19 19 VAL HA H 3.6253 0.0200 1 109 19 19 VAL HB H 2.1814 0.0200 1 110 19 19 VAL HG1 H 1.0694 0.0200 2 111 19 19 VAL HG2 H 1.0441 0.0200 2 112 20 20 GLN H H 8.6004 0.0200 1 113 20 20 GLN HA H 4.1449 0.0200 1 114 20 20 GLN HB2 H 2.3222 0.0200 2 115 20 20 GLN HB3 H 2.2324 0.0200 2 116 20 20 GLN HG2 H 2.6510 0.0200 2 117 20 20 GLN HG3 H 2.4252 0.0200 2 118 20 20 GLN HE21 H 7.1312 0.0200 2 119 20 20 GLN HE22 H 6.7113 0.0200 2 120 21 21 TRP H H 8.3268 0.0200 1 121 21 21 TRP HA H 4.0304 0.0200 1 122 21 21 TRP HB2 H 3.4163 0.0200 2 123 21 21 TRP HB3 H 3.6206 0.0200 2 124 21 21 TRP HD1 H 7.2188 0.0200 1 125 21 21 TRP HE1 H 9.9821 0.0200 1 126 21 21 TRP HE3 H 7.2981 0.0200 1 127 21 21 TRP HZ2 H 7.4066 0.0200 1 128 21 21 TRP HZ3 H 6.8940 0.0200 1 129 21 21 TRP HH2 H 7.0325 0.0200 1 130 22 22 ALA H H 8.3184 0.0200 1 131 22 22 ALA HA H 3.9860 0.0200 1 132 22 22 ALA HB H 1.5307 0.0200 1 133 23 23 TRP H H 8.3268 0.0200 1 134 23 23 TRP HA H 4.4071 0.0200 1 135 23 23 TRP HB2 H 3.4100 0.0200 2 136 23 23 TRP HB3 H 3.3307 0.0200 2 137 23 23 TRP HD1 H 7.2984 0.0200 1 138 23 23 TRP HE1 H 9.5620 0.0200 1 139 23 23 TRP HE3 H 7.6421 0.0200 1 140 23 23 TRP HZ2 H 7.4799 0.0200 1 141 23 23 TRP HZ3 H 7.1222 0.0200 1 142 23 23 TRP HH2 H 7.2533 0.0200 1 143 24 24 ALA H H 8.2931 0.0200 1 144 24 24 ALA HA H 4.0793 0.0200 1 145 24 24 ALA HB H 1.3919 0.0200 1 146 25 25 ASN H H 7.5961 0.0200 1 147 25 25 ASN HA H 4.6125 0.0200 1 148 25 25 ASN HB2 H 2.0652 0.0200 2 149 25 25 ASN HB3 H 1.2596 0.0200 2 150 25 25 ASN HD21 H 6.0115 0.0200 2 151 25 25 ASN HD22 H 5.9360 0.0200 2 152 26 26 LYS H H 7.5528 0.0200 1 153 26 26 LYS HA H 4.1087 0.0200 1 154 26 26 LYS HB2 H 1.9935 0.0200 2 155 26 26 LYS HB3 H 1.9530 0.0200 2 156 26 26 LYS HG2 H 1.5282 0.0200 2 157 26 26 LYS HG3 H 1.5315 0.0200 2 158 26 26 LYS HD2 H 1.7819 0.0200 2 159 26 26 LYS HD3 H 1.6536 0.0200 2 160 26 26 LYS HE2 H 2.9723 0.0200 2 161 26 26 LYS HE3 H 2.9723 0.0200 2 162 27 27 GLY H H 7.9121 0.0200 1 163 27 27 GLY HA2 H 4.2140 0.0200 2 164 27 27 GLY HA3 H 4.0933 0.0200 2 165 28 28 LYS H H 7.4002 0.0200 1 166 28 28 LYS HB2 H 2.4836 0.0200 2 167 28 28 LYS HB3 H 2.3853 0.0200 2 168 28 28 LYS HG2 H 1.2315 0.0200 2 169 28 28 LYS HG3 H 1.0712 0.0200 2 170 29 29 ILE H H 7.2608 0.0200 1 171 29 29 ILE HA H 3.7808 0.0200 1 172 29 29 ILE HB H 2.0556 0.0200 1 173 29 29 ILE HG12 H 1.8318 0.0200 2 174 29 29 ILE HG13 H 1.8317 0.0200 2 175 29 29 ILE HG2 H 1.2171 0.0200 1 176 29 29 ILE HD1 H 1.1715 0.0200 1 177 30 30 LEU H H 8.5922 0.0200 1 178 30 30 LEU HA H 4.0891 0.0200 1 179 30 30 LEU HB2 H 1.8056 0.0200 2 180 30 30 LEU HB3 H 1.4563 0.0200 2 181 30 30 LEU HG H 1.7025 0.0200 1 182 30 30 LEU HD1 H 0.8723 0.0200 2 183 30 30 LEU HD2 H 0.7344 0.0200 2 184 31 31 ASP H H 7.8455 0.0200 1 185 31 31 ASP HA H 4.4704 0.0200 1 186 31 31 ASP HB2 H 3.0131 0.0200 2 187 31 31 ASP HB3 H 2.8180 0.0200 2 188 32 32 TRP H H 8.1623 0.0200 1 189 32 32 TRP HA H 4.6262 0.0200 1 190 32 32 TRP HB2 H 3.8003 0.0200 2 191 32 32 TRP HB3 H 3.1447 0.0200 2 192 32 32 TRP HD1 H 7.2601 0.0200 1 193 32 32 TRP HE1 H 10.0892 0.0200 1 194 32 32 TRP HE3 H 7.7162 0.0200 1 195 32 32 TRP HZ2 H 7.5181 0.0200 1 196 32 32 TRP HZ3 H 7.0371 0.0200 1 197 32 32 TRP HH2 H 7.1022 0.0200 1 198 33 33 LEU H H 8.7086 0.0200 1 199 33 33 LEU HA H 4.3804 0.0200 1 200 33 33 LEU HB2 H 2.0511 0.0200 2 201 33 33 LEU HB3 H 2.1335 0.0200 2 202 33 33 LEU HG H 1.6397 0.0200 1 203 33 33 LEU HD1 H 0.9703 0.0200 2 204 33 33 LEU HD2 H 0.9703 0.0200 2 205 34 34 ASN H H 9.0551 0.0200 1 206 34 34 ASN HA H 4.6052 0.0200 1 207 34 34 ASN HB2 H 3.0075 0.0200 2 208 34 34 ASN HB3 H 2.8836 0.0200 2 209 34 34 ASN HD21 H 7.5995 0.0200 2 210 34 34 ASN HD22 H 6.6793 0.0200 2 211 35 35 ALA H H 7.8595 0.0200 1 212 35 35 ALA HA H 4.4083 0.0200 1 213 35 35 ALA HB H 1.6265 0.0200 1 214 36 36 GLY H H 7.9142 0.0200 1 215 36 36 GLY HA2 H 4.2134 0.0200 2 216 36 36 GLY HA3 H 3.7459 0.0200 2 217 37 37 GLN H H 7.8058 0.0200 1 218 37 37 GLN HA H 4.1536 0.0200 1 219 37 37 GLN HB2 H 1.6258 0.0200 2 220 37 37 GLN HB3 H 1.7855 0.0200 2 221 37 37 GLN HG2 H 2.0717 0.0200 2 222 38 38 ALA H H 8.2694 0.0200 1 223 38 38 ALA HA H 4.3680 0.0200 1 224 38 38 ALA HB H 1.6034 0.0200 1 225 39 39 ILE H H 8.6170 0.0200 1 226 39 39 ILE HA H 3.7081 0.0200 1 227 39 39 ILE HB H 1.9125 0.0200 1 228 39 39 ILE HG12 H 1.2898 0.0200 2 229 39 39 ILE HG13 H 0.9733 0.0200 2 230 39 39 ILE HG2 H 0.9074 0.0200 1 231 39 39 ILE HD1 H 1.7286 0.0200 1 232 40 40 ASP H H 8.5999 0.0200 1 233 40 40 ASP HA H 4.3171 0.0200 1 234 40 40 ASP HB2 H 2.8365 0.0200 2 235 40 40 ASP HB3 H 2.8376 0.0200 2 236 41 41 TRP H H 7.4778 0.0200 1 237 41 41 TRP HA H 4.0995 0.0200 1 238 41 41 TRP HB2 H 3.7222 0.0200 2 239 41 41 TRP HB3 H 3.3031 0.0200 2 240 41 41 TRP HD1 H 7.2189 0.0200 1 241 41 41 TRP HE1 H 9.9071 0.0200 1 242 41 41 TRP HE3 H 7.2020 0.0200 1 243 41 41 TRP HZ2 H 7.2675 0.0200 1 244 41 41 TRP HZ3 H 5.9122 0.0200 1 245 41 41 TRP HH2 H 6.5647 0.0200 1 246 42 42 VAL H H 8.3532 0.0200 1 247 42 42 VAL HA H 3.3686 0.0200 1 248 42 42 VAL HB H 2.5466 0.0200 1 249 42 42 VAL HG1 H 1.3299 0.0200 2 250 42 42 VAL HG2 H 1.4106 0.0200 2 251 43 43 VAL H H 8.5613 0.0200 1 252 43 43 VAL HA H 3.4782 0.0200 1 253 43 43 VAL HB H 2.1133 0.0200 1 254 43 43 VAL HG1 H 0.9390 0.0200 2 255 43 43 VAL HG2 H 1.1689 0.0200 2 256 44 44 SER H H 7.7972 0.0200 1 257 44 44 SER HA H 3.9580 0.0200 1 258 44 44 SER HB2 H 3.9024 0.0200 2 259 44 44 SER HB3 H 3.7562 0.0200 2 260 45 45 LYS H H 8.0266 0.0200 1 261 45 45 LYS HA H 3.7160 0.0200 1 262 45 45 LYS HB2 H 1.2878 0.0200 2 263 46 46 ILE H H 8.1719 0.0200 1 264 46 46 ILE HA H 3.2661 0.0200 1 265 46 46 ILE HB H 1.8278 0.0200 1 266 46 46 ILE HG2 H 1.0934 0.0200 1 267 47 47 LYS H H 8.2646 0.0200 1 268 47 47 LYS HA H 3.5048 0.0200 1 269 47 47 LYS HB2 H 1.7153 0.0200 2 270 47 47 LYS HB3 H 1.7153 0.0200 2 271 47 47 LYS HG2 H 0.6623 0.0200 2 272 47 47 LYS HG3 H 0.6623 0.0200 2 273 47 47 LYS HD2 H 1.6632 0.0200 2 274 47 47 LYS HD3 H 1.9631 0.0200 2 275 48 48 GLN H H 7.5515 0.0200 1 276 48 48 GLN HA H 3.9613 0.0200 1 277 48 48 GLN HB2 H 2.1303 0.0200 2 278 48 48 GLN HG2 H 2.4518 0.0200 2 279 48 48 GLN HG3 H 2.1833 0.0200 2 280 48 48 GLN HE21 H 6.6380 0.0200 2 281 48 48 GLN HE22 H 7.2359 0.0200 2 282 49 49 ILE H H 8.2088 0.0200 1 283 49 49 ILE HA H 3.5480 0.0200 1 284 49 49 ILE HB H 1.6588 0.0200 1 285 49 49 ILE HG12 H 1.0519 0.0200 2 286 49 49 ILE HG13 H 1.7550 0.0200 2 287 49 49 ILE HG2 H 0.7557 0.0200 1 288 49 49 ILE HD1 H 0.8884 0.0200 1 289 50 50 LEU H H 7.9136 0.0200 1 290 50 50 LEU HA H 4.0948 0.0200 1 291 50 50 LEU HB2 H 1.5180 0.0200 2 292 50 50 LEU HB3 H 1.3965 0.0200 2 293 50 50 LEU HG H 1.3044 0.0200 1 294 50 50 LEU HD1 H 0.5473 0.0200 2 295 50 50 LEU HD2 H 0.4455 0.0200 2 296 51 51 GLY H H 7.7376 0.0200 1 297 51 51 GLY HA2 H 3.9306 0.0200 2 298 51 51 GLY HA3 H 3.7718 0.0200 2 299 52 52 ILE H H 8.1767 0.0200 1 300 52 52 ILE HA H 3.9418 0.0200 1 301 52 52 ILE HB H 1.3758 0.0200 1 302 52 52 ILE HG12 H 0.8993 0.0200 2 303 52 52 ILE HG13 H 0.8993 0.0200 2 304 52 52 ILE HG2 H 0.6340 0.0200 1 305 52 52 ILE HD1 H 0.5918 0.0200 1 306 53 53 LYS H H 8.0132 0.0200 1 307 53 53 LYS HA H 4.1288 0.0200 1 308 53 53 LYS HB2 H 1.7195 0.0200 2 309 53 53 LYS HB3 H 1.7202 0.0200 2 310 53 53 LYS HG2 H 1.4246 0.0200 2 311 53 53 LYS HG3 H 1.4246 0.0200 2 312 53 53 LYS HD2 H 1.8267 0.0200 2 313 53 53 LYS HD3 H 1.8270 0.0200 2 314 53 53 LYS HE2 H 2.9904 0.0200 2 315 53 53 LYS HE3 H 2.9916 0.0200 2 stop_ save_