data_19101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Enterocin 7B ; _BMRB_accession_number 19101 _BMRB_flat_file_name bmr19101.str _Entry_type original _Submission_date 2013-03-18 _Accession_date 2013-03-18 _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 Lohans Christopher T. . 2 Towle Kaitlyn M. . 3 Miskolzie Mark . . 4 McKay Ryan T. . 5 'van Belkum' Marco J . 6 McMullen Lynn M. . 7 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" 257 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-12 update author 'update entry citation' 2013-04-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19094 'Enterocin 7A' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structures of the Linear Leaderless Bacteriocins Enterocin 7A and 7B Resemble Carnocyclin A, a Circular Antimicrobial Peptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23725536 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohans Christopher T. . 2 Towle Kaitlyn M. . 3 Miskolzie Mark . . 4 McKay Ryan T. . 5 'van Belkum' Marco J . 6 McMullen Lynn M. . 7 Vederas John C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 52 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3987 _Page_last 3994 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enterocin 7B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Enterocin 7B' $Enterocin_7B 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_Enterocin_7B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Enterocin_7B _Molecular_mass 5219.337 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; XGAIAKLVAKFGWPFIKKFY KQIMQFIGQGWTIDQIEKWL KRH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 FME 2 2 GLY 3 3 ALA 4 4 ILE 5 5 ALA 6 6 LYS 7 7 LEU 8 8 VAL 9 9 ALA 10 10 LYS 11 11 PHE 12 12 GLY 13 13 TRP 14 14 PRO 15 15 PHE 16 16 ILE 17 17 LYS 18 18 LYS 19 19 PHE 20 20 TYR 21 21 LYS 22 22 GLN 23 23 ILE 24 24 MET 25 25 GLN 26 26 PHE 27 27 ILE 28 28 GLY 29 29 GLN 30 30 GLY 31 31 TRP 32 32 THR 33 33 ILE 34 34 ASP 35 35 GLN 36 36 ILE 37 37 GLU 38 38 LYS 39 39 TRP 40 40 LEU 41 41 LYS 42 42 ARG 43 43 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 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 2M60 "Enterocin 7b" 97.67 43 100.00 100.00 2.19e-20 DBJ BAF74789 "enterocin NB [Enterococcus faecalis]" 97.67 43 100.00 100.00 1.76e-20 GB ABC95647 "enterocin MR10B [Enterococcus faecalis]" 97.67 43 100.00 100.00 1.76e-20 GB ABP68408 "enterocin JSB [Enterococcus faecalis]" 97.67 43 100.00 100.00 1.76e-20 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-FORMYLMETHIONINE _BMRB_code FME _PDB_code FME _Standard_residue_derivative . _Molecular_mass 177.221 _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? CE CE C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HCN HCN H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? 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 _Strain $Enterocin_7B Firmicutes 1351 Bacteria . Enterococcus faecalis 710C 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 $Enterocin_7B 'purified from the natural source' . Enterococcus faecalis 710C . 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 $Enterocin_7B 0.8 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 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _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-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 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-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H 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 'Enterocin 7B' _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 FME HA H 4.5162 0.010 1 2 1 1 FME HB2 H 2.1498 0.010 2 3 1 1 FME HB3 H 2.0924 0.010 2 4 1 1 FME HG2 H 2.7265 0.010 2 5 1 1 FME HG3 H 2.6173 0.010 2 6 2 2 GLY H H 8.8423 0.010 1 7 2 2 GLY HA2 H 4.0082 0.010 2 8 3 3 ALA H H 8.1981 0.010 1 9 3 3 ALA HA H 4.1368 0.010 1 10 3 3 ALA HB H 1.4430 0.010 1 11 4 4 ILE H H 7.9569 0.010 1 12 4 4 ILE HA H 3.8142 0.010 1 13 4 4 ILE HB H 2.2133 0.010 1 14 4 4 ILE HG12 H 1.6411 0.010 2 15 4 4 ILE HG13 H 1.5138 0.010 2 16 4 4 ILE HG2 H 1.0380 0.010 1 17 4 4 ILE HD1 H 0.7709 0.010 1 18 5 5 ALA H H 7.9837 0.010 1 19 5 5 ALA HA H 4.0515 0.010 1 20 5 5 ALA HB H 1.5076 0.010 1 21 6 6 LYS H H 7.7750 0.010 1 22 6 6 LYS HA H 4.1103 0.010 1 23 6 6 LYS HB2 H 2.0279 0.010 2 24 6 6 LYS HB3 H 1.8899 0.010 2 25 6 6 LYS HG2 H 1.7174 0.010 2 26 6 6 LYS HG3 H 1.6511 0.010 2 27 6 6 LYS HD2 H 1.5930 0.010 2 28 6 6 LYS HD3 H 1.4366 0.010 2 29 6 6 LYS HE2 H 2.9474 0.010 2 30 6 6 LYS HE3 H 2.9477 0.010 2 31 7 7 LEU H H 8.1498 0.010 1 32 7 7 LEU HA H 4.3101 0.010 1 33 7 7 LEU HB2 H 2.2919 0.010 2 34 7 7 LEU HG H 2.1325 0.010 1 35 7 7 LEU HD1 H 1.5845 0.010 2 36 7 7 LEU HD2 H 1.1064 0.010 2 37 8 8 VAL H H 9.0110 0.010 1 38 8 8 VAL HA H 3.3753 0.010 1 39 8 8 VAL HB H 2.0253 0.010 1 40 8 8 VAL HG1 H 0.7218 0.010 2 41 8 8 VAL HG2 H 0.6870 0.010 2 42 9 9 ALA H H 7.8428 0.010 1 43 9 9 ALA HA H 4.1262 0.010 1 44 9 9 ALA HB H 1.5159 0.010 1 45 10 10 LYS H H 7.1763 0.010 1 46 10 10 LYS HA H 4.1335 0.010 1 47 10 10 LYS HB2 H 1.6798 0.010 2 48 10 10 LYS HB3 H 1.5060 0.010 2 49 10 10 LYS HG2 H 0.8149 0.010 2 50 10 10 LYS HG3 H 0.6546 0.010 2 51 10 10 LYS HD2 H 1.3594 0.010 2 52 10 10 LYS HD3 H 1.4166 0.010 2 53 10 10 LYS HE2 H 2.7829 0.010 2 54 10 10 LYS HE3 H 2.6892 0.010 2 55 11 11 PHE H H 8.4345 0.010 1 56 11 11 PHE HA H 4.5631 0.010 1 57 11 11 PHE HB2 H 3.3287 0.010 2 58 11 11 PHE HB3 H 2.9417 0.010 2 59 11 11 PHE HD1 H 7.3485 0.010 3 60 11 11 PHE HE1 H 7.1857 0.010 3 61 11 11 PHE HZ H 7.3048 0.010 1 62 12 12 GLY H H 8.6619 0.010 1 63 12 12 GLY HA2 H 4.6586 0.010 2 64 12 12 GLY HA3 H 4.0403 0.010 2 65 13 13 TRP H H 9.2687 0.010 1 66 13 13 TRP HA H 4.8921 0.010 1 67 13 13 TRP HB2 H 3.4020 0.010 2 68 13 13 TRP HD1 H 7.2981 0.010 1 69 13 13 TRP HE1 H 10.1717 0.010 1 70 13 13 TRP HE3 H 6.8695 0.010 1 71 13 13 TRP HZ2 H 7.4176 0.010 1 72 13 13 TRP HZ3 H 7.6502 0.010 1 73 13 13 TRP HH2 H 6.9636 0.010 1 74 14 14 PRO HB2 H 2.2942 0.010 2 75 14 14 PRO HB3 H 2.0396 0.010 2 76 14 14 PRO HG2 H 2.3520 0.010 2 77 14 14 PRO HG3 H 1.9205 0.010 2 78 14 14 PRO HD2 H 4.0612 0.010 2 79 14 14 PRO HD3 H 3.9800 0.010 2 80 15 15 PHE H H 8.1040 0.010 1 81 15 15 PHE HA H 4.2927 0.010 1 82 15 15 PHE HB2 H 3.3620 0.010 2 83 15 15 PHE HB3 H 3.0126 0.010 2 84 15 15 PHE HD1 H 7.1957 0.010 3 85 15 15 PHE HE1 H 7.1460 0.010 3 86 15 15 PHE HZ H 7.2300 0.010 1 87 16 16 ILE H H 7.6294 0.010 1 88 16 16 ILE HA H 3.7456 0.010 1 89 16 16 ILE HB H 2.3093 0.010 1 90 16 16 ILE HG2 H 1.0043 0.010 1 91 17 17 LYS H H 9.0008 0.010 1 92 17 17 LYS HA H 3.5251 0.010 1 93 17 17 LYS HB2 H 1.1721 0.010 2 94 17 17 LYS HB3 H 0.9527 0.010 2 95 17 17 LYS HG2 H 1.4366 0.010 2 96 17 17 LYS HG3 H 1.1758 0.010 2 97 18 18 LYS H H 7.2574 0.010 1 98 18 18 LYS HA H 3.7896 0.010 1 99 18 18 LYS HB2 H 1.5190 0.010 2 100 18 18 LYS HB3 H 1.4203 0.010 2 101 18 18 LYS HG2 H 1.0120 0.010 2 102 18 18 LYS HG3 H 0.5135 0.010 2 103 18 18 LYS HD2 H 1.3628 0.010 2 104 18 18 LYS HE2 H 2.7264 0.010 2 105 19 19 PHE H H 7.1573 0.010 1 106 19 19 PHE HA H 5.0408 0.010 1 107 19 19 PHE HB2 H 2.9265 0.010 2 108 19 19 PHE HD1 H 6.9250 0.010 3 109 19 19 PHE HE1 H 7.1909 0.010 3 110 19 19 PHE HZ H 7.3403 0.010 1 111 20 20 TYR H H 7.3936 0.010 1 112 20 20 TYR HA H 3.7554 0.010 1 113 20 20 TYR HB2 H 3.3650 0.010 2 114 20 20 TYR HB3 H 2.9539 0.010 2 115 20 20 TYR HD1 H 6.9765 0.010 3 116 20 20 TYR HE1 H 6.8631 0.010 3 117 21 21 LYS H H 8.4317 0.010 1 118 21 21 LYS HA H 3.7398 0.010 1 119 21 21 LYS HB2 H 1.7861 0.010 2 120 21 21 LYS HB3 H 1.6400 0.010 2 121 21 21 LYS HG2 H 1.5032 0.010 2 122 21 21 LYS HG3 H 1.3031 0.010 2 123 21 21 LYS HE2 H 2.9513 0.010 2 124 22 22 GLN H H 7.9143 0.010 1 125 22 22 GLN HA H 3.3269 0.010 1 126 22 22 GLN HB2 H 1.8926 0.010 2 127 22 22 GLN HB3 H 1.7394 0.010 2 128 22 22 GLN HG2 H 2.2259 0.010 2 129 22 22 GLN HG3 H 1.1366 0.010 2 130 22 22 GLN HE21 H 7.1718 0.010 2 131 22 22 GLN HE22 H 6.6635 0.010 2 132 23 23 ILE H H 8.3382 0.010 1 133 23 23 ILE HA H 3.1601 0.010 1 134 23 23 ILE HB H 1.6828 0.010 1 135 23 23 ILE HG12 H 1.7999 0.010 2 136 23 23 ILE HG2 H 0.7269 0.010 1 137 23 23 ILE HD1 H 0.9680 0.010 1 138 24 24 MET H H 8.0456 0.010 1 139 24 24 MET HA H 4.1514 0.010 1 140 24 24 MET HB2 H 1.8973 0.010 2 141 24 24 MET HB3 H 1.7612 0.010 2 142 24 24 MET HG2 H 2.3332 0.010 2 143 25 25 GLN H H 7.4237 0.010 1 144 25 25 GLN HA H 3.8477 0.010 1 145 25 25 GLN HB2 H 1.9760 0.010 2 146 25 25 GLN HB3 H 1.7618 0.010 2 147 25 25 GLN HG2 H 2.1985 0.010 2 148 25 25 GLN HG3 H 1.6407 0.010 2 149 25 25 GLN HE21 H 6.9385 0.010 2 150 25 25 GLN HE22 H 6.8755 0.010 2 151 26 26 PHE H H 7.7854 0.010 1 152 26 26 PHE HA H 3.6447 0.010 1 153 26 26 PHE HB2 H 2.5298 0.010 2 154 26 26 PHE HB3 H 2.2284 0.010 2 155 26 26 PHE HD1 H 5.7042 0.010 3 156 26 26 PHE HE1 H 5.5341 0.010 3 157 26 26 PHE HZ H 5.4445 0.010 1 158 27 27 ILE H H 8.6719 0.010 1 159 27 27 ILE HA H 3.7642 0.010 1 160 27 27 ILE HB H 1.8606 0.010 1 161 27 27 ILE HG12 H 1.7656 0.010 2 162 27 27 ILE HG13 H 0.7792 0.010 2 163 27 27 ILE HG2 H 0.9176 0.010 1 164 27 27 ILE HD1 H 0.9496 0.010 1 165 28 28 GLY H H 8.0492 0.010 1 166 28 28 GLY HA2 H 3.9644 0.010 2 167 29 29 GLN H H 7.6348 0.010 1 168 29 29 GLN HA H 4.4495 0.010 1 169 29 29 GLN HB2 H 2.0955 0.010 2 170 29 29 GLN HG2 H 2.4807 0.010 2 171 29 29 GLN HE21 H 7.0301 0.010 2 172 29 29 GLN HE22 H 6.7030 0.010 2 173 30 30 GLY H H 8.0131 0.010 1 174 30 30 GLY HA2 H 4.3448 0.010 2 175 30 30 GLY HA3 H 3.9188 0.010 2 176 31 31 TRP H H 8.3972 0.010 1 177 31 31 TRP HA H 4.7417 0.010 1 178 31 31 TRP HB2 H 3.1480 0.010 2 179 31 31 TRP HB3 H 2.6283 0.010 2 180 31 31 TRP HD1 H 7.0266 0.010 1 181 31 31 TRP HE1 H 9.9992 0.010 1 182 31 31 TRP HE3 H 6.4890 0.010 1 183 31 31 TRP HZ2 H 7.0844 0.010 1 184 31 31 TRP HZ3 H 5.8724 0.010 1 185 31 31 TRP HH2 H 6.4448 0.010 1 186 32 32 THR H H 8.5054 0.010 1 187 32 32 THR HA H 4.5188 0.010 1 188 32 32 THR HG2 H 1.3855 0.010 1 189 33 33 ILE H H 8.9159 0.010 1 190 33 33 ILE HA H 3.8766 0.010 1 191 33 33 ILE HB H 2.0350 0.010 1 192 33 33 ILE HG12 H 1.4599 0.010 2 193 33 33 ILE HG2 H 0.9876 0.010 1 194 33 33 ILE HD1 H 0.9822 0.010 1 195 34 34 ASP H H 8.2320 0.010 1 196 34 34 ASP HA H 4.4127 0.010 1 197 34 34 ASP HB2 H 2.6040 0.010 2 198 35 35 GLN H H 7.7255 0.010 1 199 35 35 GLN HA H 3.8205 0.010 1 200 35 35 GLN HB2 H 2.2856 0.010 2 201 35 35 GLN HG2 H 2.1927 0.010 2 202 35 35 GLN HG3 H 1.9853 0.010 2 203 35 35 GLN HE21 H 6.6942 0.010 2 204 35 35 GLN HE22 H 6.1734 0.010 2 205 36 36 ILE H H 8.4901 0.010 1 206 36 36 ILE HA H 3.7938 0.010 1 207 36 36 ILE HB H 2.1108 0.010 1 208 36 36 ILE HG12 H 2.3171 0.010 2 209 36 36 ILE HG13 H 0.9543 0.010 2 210 36 36 ILE HG2 H 1.0620 0.010 1 211 36 36 ILE HD1 H 0.8300 0.010 1 212 37 37 GLU H H 9.1793 0.010 1 213 37 37 GLU HA H 4.0333 0.010 1 214 37 37 GLU HB2 H 2.4121 0.010 2 215 37 37 GLU HB3 H 2.2813 0.010 2 216 37 37 GLU HG2 H 2.9910 0.010 2 217 38 38 LYS H H 8.0454 0.010 1 218 38 38 LYS HA H 3.9717 0.010 1 219 38 38 LYS HB2 H 1.8985 0.010 2 220 38 38 LYS HB3 H 1.7640 0.010 2 221 38 38 LYS HG2 H 1.5847 0.010 2 222 38 38 LYS HG3 H 1.4386 0.010 2 223 38 38 LYS HD2 H 1.6027 0.010 2 224 38 38 LYS HE2 H 2.9430 0.010 2 225 39 39 TRP H H 7.7629 0.010 1 226 39 39 TRP HA H 3.9133 0.010 1 227 39 39 TRP HB2 H 3.6625 0.010 2 228 39 39 TRP HB3 H 3.3914 0.010 2 229 39 39 TRP HD1 H 7.4782 0.010 1 230 39 39 TRP HE1 H 10.4310 0.010 1 231 39 39 TRP HE3 H 7.0197 0.010 1 232 39 39 TRP HZ2 H 7.3007 0.010 1 233 39 39 TRP HZ3 H 6.1913 0.010 1 234 39 39 TRP HH2 H 6.7971 0.010 1 235 40 40 LEU H H 9.1098 0.010 1 236 40 40 LEU HA H 3.6690 0.010 1 237 40 40 LEU HB2 H 1.9378 0.010 2 238 40 40 LEU HD1 H 0.9811 0.010 2 239 40 40 LEU HD2 H 0.6137 0.010 2 240 41 41 LYS H H 7.9768 0.010 1 241 41 41 LYS HA H 4.2328 0.010 1 242 41 41 LYS HB2 H 2.0082 0.010 2 243 41 41 LYS HB3 H 1.6705 0.010 2 244 41 41 LYS HG2 H 1.8268 0.010 2 245 41 41 LYS HG3 H 1.7734 0.010 2 246 42 42 ARG H H 7.2287 0.010 1 247 42 42 ARG HA H 4.3314 0.010 1 248 42 42 ARG HB2 H 1.5637 0.010 2 249 42 42 ARG HG2 H 1.6455 0.010 2 250 42 42 ARG HD2 H 3.0886 0.010 2 251 42 42 ARG HE H 7.1552 0.010 1 252 43 43 HIS H H 7.5949 0.010 1 253 43 43 HIS HA H 4.2474 0.010 1 254 43 43 HIS HB2 H 3.1246 0.010 2 255 43 43 HIS HB3 H 2.2571 0.010 2 256 43 43 HIS HD1 H 6.9275 0.010 1 257 43 43 HIS HE1 H 6.1937 0.010 1 stop_ save_