data_19094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Enterocin 7A ; _BMRB_accession_number 19094 _BMRB_flat_file_name bmr19094.str _Entry_type original _Submission_date 2013-03-16 _Accession_date 2013-03-16 _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" 266 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-12 update author 'update entry citation' 2013-04-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19101 'Enterocin 7B' 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 7A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Enterocin 7A' $Enterocin_7A 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_7A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Enterocin_7A _Molecular_mass 5213.414 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; XGAIAKLVAKFGWPIVKKYY KQIMQFIGEGWAINKIIDWI KKHI ; 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 ILE 16 16 VAL 17 17 LYS 18 18 LYS 19 19 TYR 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 GLU 30 30 GLY 31 31 TRP 32 32 ALA 33 33 ILE 34 34 ASN 35 35 LYS 36 36 ILE 37 37 ILE 38 38 ASP 39 39 TRP 40 40 ILE 41 41 LYS 42 42 LYS 43 43 HIS 44 44 ILE 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 2M5Z "Enterocin 7a" 97.73 44 100.00 100.00 6.20e-20 DBJ BAF74788 "enterocin NA [Enterococcus faecalis]" 97.73 44 100.00 100.00 5.05e-20 EMBL CAA11520 "enterocin L50A [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 GB ABB46250 "enterocin I [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 GB ABC95646 "enterocin MR10A [Enterococcus faecalis]" 97.73 44 100.00 100.00 5.05e-20 GB ABL11217 "enterocin 62-6A [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 GB ACM68960 "enterocin L50A [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 GB AFU07735 "enterocin JSA [Enterococcus faecalis]" 97.73 44 100.00 100.00 5.05e-20 REF WP_002293184 "enterocin [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 REF YP_001966103 "enterocin I [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 REF YP_009082434 "enterocin L50A [Enterococcus faecium]" 97.73 44 97.67 100.00 2.05e-19 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_7A Firmicutes 1351 Bacteria . Enterococcus faecalis 310C 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_7A 'purified from the natural source' . Enterococcus faecalis 310C 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 $Enterocin_7A 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-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_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-15N HSQC' 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 7A' _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 4.5213 0.01 1 2 1 1 FME HB2 H 2.1538 0.01 2 3 1 1 FME HB3 H 2.1000 0.01 2 4 1 1 FME HG2 H 2.7386 0.01 2 5 1 1 FME HG3 H 2.6218 0.01 2 6 2 2 GLY H H 8.8480 0.01 1 7 2 2 GLY HA3 H 4.0081 0.01 2 8 3 3 ALA H H 8.1979 0.01 1 9 3 3 ALA HA H 4.0827 0.01 1 10 3 3 ALA HB H 1.4414 0.01 1 11 4 4 ILE H H 7.9342 0.01 1 12 4 4 ILE HA H 3.6904 0.01 1 13 4 4 ILE HB H 2.2045 0.01 1 14 4 4 ILE HG12 H 1.5715 0.01 2 15 4 4 ILE HG2 H 0.9977 0.01 1 16 4 4 ILE HD1 H 0.7452 0.01 1 17 5 5 ALA H H 7.9807 0.01 1 18 5 5 ALA HA H 3.9750 0.01 1 19 5 5 ALA HB H 1.4869 0.01 1 20 6 6 LYS H H 7.6873 0.01 1 21 6 6 LYS HA H 4.0771 0.01 1 22 6 6 LYS HB2 H 1.8302 0.01 2 23 6 6 LYS HB3 H 2.0244 0.01 2 24 6 6 LYS HG2 H 1.4615 0.01 2 25 6 6 LYS HG3 H 1.6234 0.01 2 26 7 7 LEU H H 8.1103 0.01 1 27 7 7 LEU HA H 4.1565 0.01 1 28 7 7 LEU HB2 H 1.3801 0.01 2 29 7 7 LEU HB3 H 2.2342 0.01 2 30 7 7 LEU HG H 2.1384 0.01 1 31 7 7 LEU HD1 H 0.9851 0.01 2 32 7 7 LEU HD2 H 0.9368 0.01 2 33 8 8 VAL H H 8.8622 0.01 1 34 8 8 VAL HA H 3.1151 0.01 1 35 8 8 VAL HB H 1.7916 0.01 1 36 8 8 VAL HG1 H 0.3837 0.01 2 37 8 8 VAL HG2 H 0.1656 0.01 2 38 9 9 ALA H H 7.7995 0.01 1 39 9 9 ALA HA H 4.0572 0.01 1 40 9 9 ALA HB H 1.4611 0.01 1 41 10 10 LYS H H 7.1664 0.01 1 42 10 10 LYS HA H 4.0686 0.01 1 43 10 10 LYS HB2 H 1.2968 0.01 2 44 10 10 LYS HB3 H 1.5752 0.01 2 45 10 10 LYS HG2 H 0.5546 0.01 2 46 10 10 LYS HG3 H 0.5904 0.01 2 47 10 10 LYS HD2 H 1.3242 0.01 2 48 10 10 LYS HD3 H 1.4202 0.01 2 49 10 10 LYS HE2 H 2.6437 0.01 2 50 10 10 LYS HE3 H 2.8035 0.01 2 51 11 11 PHE H H 8.4623 0.01 1 52 11 11 PHE HA H 4.8320 0.01 1 53 11 11 PHE HB2 H 2.7900 0.01 2 54 11 11 PHE HB3 H 3.4216 0.01 2 55 11 11 PHE HD2 H 7.4535 0.01 3 56 11 11 PHE HE2 H 7.3220 0.01 3 57 11 11 PHE HZ H 7.4849 0.01 1 58 12 12 GLY H H 8.5194 0.01 1 59 12 12 GLY HA2 H 3.9755 0.01 2 60 12 12 GLY HA3 H 4.6755 0.01 2 61 13 13 TRP H H 9.1128 0.01 1 62 13 13 TRP HA H 4.6728 0.01 1 63 13 13 TRP HB2 H 3.3084 0.01 2 64 13 13 TRP HB3 H 3.3861 0.01 2 65 13 13 TRP HD1 H 7.3196 0.01 1 66 13 13 TRP HE1 H 10.1922 0.01 1 67 13 13 TRP HE3 H 7.6330 0.01 1 68 13 13 TRP HZ2 H 7.4720 0.01 1 69 13 13 TRP HZ3 H 6.9120 0.01 1 70 13 13 TRP HH2 H 7.1310 0.01 1 71 14 14 PRO HA H 4.1318 0.01 1 72 14 14 PRO HB2 H 1.9531 0.01 2 73 14 14 PRO HB3 H 2.3513 0.01 2 74 14 14 PRO HG2 H 2.0396 0.01 2 75 14 14 PRO HG3 H 2.2775 0.01 2 76 14 14 PRO HD2 H 3.9318 0.01 2 77 14 14 PRO HD3 H 4.1185 0.01 2 78 15 15 ILE H H 7.8969 0.01 1 79 15 15 ILE HA H 3.8272 0.01 1 80 15 15 ILE HB H 1.8828 0.01 1 81 15 15 ILE HG12 H 1.4545 0.01 2 82 15 15 ILE HG13 H 1.7960 0.01 2 83 15 15 ILE HG2 H 0.7721 0.01 1 84 15 15 ILE HD1 H 1.0838 0.01 1 85 16 16 VAL H H 7.3253 0.01 1 86 16 16 VAL HA H 3.4278 0.01 1 87 16 16 VAL HB H 2.0887 0.01 1 88 16 16 VAL HG1 H 0.9962 0.01 2 89 16 16 VAL HG2 H 0.9100 0.01 2 90 17 17 LYS H H 9.0755 0.01 1 91 17 17 LYS HA H 3.8379 0.01 1 92 17 17 LYS HB2 H 1.4107 0.01 2 93 17 17 LYS HB3 H 1.6067 0.01 2 94 17 17 LYS HG2 H 1.3348 0.01 2 95 17 17 LYS HG3 H 1.5534 0.01 2 96 17 17 LYS HD3 H 1.5448 0.01 2 97 17 17 LYS HE3 H 2.7455 0.01 2 98 18 18 LYS H H 7.6674 0.01 1 99 18 18 LYS HA H 3.8781 0.01 1 100 18 18 LYS HB2 H 1.6943 0.01 2 101 18 18 LYS HB3 H 1.7438 0.01 2 102 18 18 LYS HG2 H 0.3699 0.01 2 103 18 18 LYS HG3 H 1.0236 0.01 2 104 18 18 LYS HD2 H 1.3602 0.01 2 105 18 18 LYS HD3 H 1.4891 0.01 2 106 18 18 LYS HE3 H 2.8294 0.01 2 107 19 19 TYR H H 7.4240 0.01 1 108 19 19 TYR HA H 5.2165 0.01 1 109 19 19 TYR HB2 H 2.5095 0.01 2 110 19 19 TYR HB3 H 3.6448 0.01 2 111 19 19 TYR HD1 H 7.2828 0.01 3 112 19 19 TYR HE1 H 6.7767 0.01 3 113 20 20 TYR H H 7.3845 0.01 1 114 20 20 TYR HA H 3.8413 0.01 1 115 20 20 TYR HB2 H 2.8949 0.01 2 116 20 20 TYR HB3 H 3.6183 0.01 2 117 20 20 TYR HD1 H 6.9949 0.01 3 118 20 20 TYR HE1 H 6.8239 0.01 3 119 21 21 LYS H H 8.4398 0.01 1 120 21 21 LYS HA H 3.7544 0.01 1 121 21 21 LYS HB2 H 1.6367 0.01 2 122 21 21 LYS HB3 H 1.7871 0.01 2 123 21 21 LYS HG2 H 1.3192 0.01 2 124 21 21 LYS HG3 H 1.5217 0.01 2 125 21 21 LYS HD3 H 1.6581 0.01 2 126 21 21 LYS HE3 H 2.9662 0.01 2 127 22 22 GLN H H 7.8990 0.01 1 128 22 22 GLN HA H 3.2232 0.01 1 129 22 22 GLN HB2 H 0.8649 0.01 2 130 22 22 GLN HB3 H 1.7574 0.01 2 131 22 22 GLN HG3 H 2.2046 0.01 2 132 22 22 GLN HE21 H 7.1073 0.01 2 133 22 22 GLN HE22 H 6.9124 0.01 2 134 23 23 ILE H H 8.4164 0.01 1 135 23 23 ILE HA H 3.0668 0.01 1 136 23 23 ILE HB H 1.6464 0.01 1 137 23 23 ILE HG13 H 1.7401 0.01 2 138 23 23 ILE HG2 H 0.6646 0.01 1 139 23 23 ILE HD1 H 0.9414 0.01 1 140 24 24 MET H H 8.1069 0.01 1 141 24 24 MET HA H 4.1416 0.01 1 142 24 24 MET HB2 H 1.7336 0.01 2 143 24 24 MET HB3 H 1.8721 0.01 2 144 24 24 MET HG3 H 2.3051 0.01 2 145 25 25 GLN H H 7.4033 0.01 1 146 25 25 GLN HA H 3.8338 0.01 1 147 25 25 GLN HB2 H 1.6214 0.01 2 148 25 25 GLN HB3 H 1.7365 0.01 2 149 25 25 GLN HG2 H 1.8994 0.01 2 150 25 25 GLN HG3 H 2.2457 0.01 2 151 25 25 GLN HE21 H 7.0744 0.01 2 152 25 25 GLN HE22 H 6.6614 0.01 2 153 26 26 PHE H H 7.8347 0.01 1 154 26 26 PHE HA H 3.6041 0.01 1 155 26 26 PHE HB2 H 2.3132 0.01 2 156 26 26 PHE HB3 H 2.5528 0.01 2 157 26 26 PHE HD2 H 5.7245 0.01 3 158 26 26 PHE HE2 H 5.6257 0.01 3 159 26 26 PHE HZ H 5.3644 0.01 1 160 27 27 ILE H H 8.6282 0.01 1 161 27 27 ILE HA H 3.7704 0.01 1 162 27 27 ILE HB H 1.8147 0.01 1 163 27 27 ILE HG2 H 0.8979 0.01 1 164 28 28 GLY H H 8.1346 0.01 1 165 28 28 GLY HA3 H 3.9373 0.01 2 166 29 29 GLU H H 7.6799 0.01 1 167 29 29 GLU HA H 4.4438 0.01 1 168 29 29 GLU HB3 H 2.1437 0.01 2 169 29 29 GLU HG2 H 2.4206 0.01 2 170 29 29 GLU HG3 H 2.5757 0.01 2 171 30 30 GLY H H 8.0405 0.01 1 172 30 30 GLY HA2 H 3.9310 0.01 2 173 30 30 GLY HA3 H 4.2629 0.01 2 174 31 31 TRP H H 8.3985 0.01 1 175 31 31 TRP HA H 4.4462 0.01 1 176 31 31 TRP HB2 H 2.7367 0.01 2 177 31 31 TRP HB3 H 3.0196 0.01 2 178 31 31 TRP HD1 H 7.0252 0.01 1 179 31 31 TRP HE1 H 10.0284 0.01 1 180 31 31 TRP HE3 H 6.5048 0.01 1 181 31 31 TRP HZ2 H 7.1778 0.01 1 182 31 31 TRP HZ3 H 5.8791 0.01 1 183 31 31 TRP HH2 H 6.5421 0.01 1 184 32 32 ALA H H 8.4566 0.01 1 185 32 32 ALA HA H 4.4281 0.01 1 186 32 32 ALA HB H 1.5666 0.01 1 187 33 33 ILE H H 8.8829 0.01 1 188 33 33 ILE HA H 3.9420 0.01 1 189 33 33 ILE HB H 2.0524 0.01 1 190 33 33 ILE HG12 H 1.4696 0.01 2 191 33 33 ILE HG13 H 1.5638 0.01 2 192 33 33 ILE HG2 H 1.0076 0.01 1 193 33 33 ILE HD1 H 1.0109 0.01 1 194 34 34 ASN H H 8.7058 0.01 1 195 34 34 ASN HA H 4.4328 0.01 1 196 34 34 ASN HB2 H 2.8014 0.01 2 197 34 34 ASN HB3 H 2.8197 0.01 2 198 34 34 ASN HD21 H 7.6532 0.01 2 199 34 34 ASN HD22 H 6.8912 0.01 2 200 35 35 LYS H H 7.2483 0.01 1 201 35 35 LYS HA H 4.1305 0.01 1 202 35 35 LYS HB3 H 1.7921 0.01 2 203 35 35 LYS HG2 H 0.8935 0.01 2 204 35 35 LYS HG3 H 1.1966 0.01 2 205 35 35 LYS HD2 H 0.6509 0.01 2 206 35 35 LYS HD3 H 1.4202 0.01 2 207 35 35 LYS HE3 H 1.9645 0.01 2 208 36 36 ILE H H 7.8490 0.01 1 209 36 36 ILE HA H 3.8204 0.01 1 210 36 36 ILE HB H 2.2432 0.01 1 211 36 36 ILE HG2 H 1.1213 0.01 1 212 37 37 ILE H H 8.8698 0.01 1 213 37 37 ILE HA H 3.7787 0.01 1 214 37 37 ILE HB H 2.0866 0.01 1 215 37 37 ILE HG2 H 1.1207 0.01 1 216 38 38 ASP H H 7.9146 0.01 1 217 38 38 ASP HA H 4.4246 0.01 1 218 38 38 ASP HB2 H 2.7300 0.01 2 219 38 38 ASP HB3 H 2.8457 0.01 2 220 39 39 TRP H H 7.9997 0.01 1 221 39 39 TRP HA H 4.1162 0.01 1 222 39 39 TRP HB2 H 3.4130 0.01 2 223 39 39 TRP HB3 H 3.6775 0.01 2 224 39 39 TRP HD1 H 7.4468 0.01 1 225 39 39 TRP HE1 H 10.3599 0.01 1 226 39 39 TRP HE3 H 7.0495 0.01 1 227 39 39 TRP HZ2 H 7.1299 0.01 1 228 39 39 TRP HZ3 H 5.9847 0.01 1 229 39 39 TRP HH2 H 6.6017 0.01 1 230 40 40 ILE H H 9.0712 0.01 1 231 40 40 ILE HA H 3.1838 0.01 1 232 40 40 ILE HB H 1.7553 0.01 1 233 40 40 ILE HG12 H 0.9369 0.01 2 234 40 40 ILE HG13 H 2.1639 0.01 2 235 40 40 ILE HG2 H -0.1345 0.01 1 236 40 40 ILE HD1 H 0.7593 0.01 1 237 41 41 LYS H H 8.6043 0.01 1 238 41 41 LYS HA H 3.9093 0.01 1 239 41 41 LYS HB2 H 1.9978 0.01 2 240 41 41 LYS HB3 H 2.0856 0.01 2 241 41 41 LYS HG3 H 1.6926 0.01 2 242 41 41 LYS HD2 H 1.8011 0.01 2 243 41 41 LYS HD3 H 1.8583 0.01 2 244 41 41 LYS HE2 H 3.0022 0.01 2 245 41 41 LYS HE3 H 3.0634 0.01 2 246 42 42 LYS H H 7.3088 0.01 1 247 42 42 LYS HA H 4.0799 0.01 1 248 42 42 LYS HB2 H 1.3468 0.01 2 249 42 42 LYS HB3 H 1.5013 0.01 2 250 42 42 LYS HG2 H 1.3466 0.01 2 251 42 42 LYS HG3 H 1.4364 0.01 2 252 42 42 LYS HD3 H 1.5343 0.01 2 253 42 42 LYS HE3 H 2.8932 0.01 2 254 43 43 HIS H H 7.9135 0.01 1 255 43 43 HIS HA H 4.2923 0.01 1 256 43 43 HIS HB2 H 1.9376 0.01 2 257 43 43 HIS HB3 H 3.2272 0.01 2 258 43 43 HIS HD2 H 6.9107 0.01 1 259 43 43 HIS HE1 H 7.1315 0.01 1 260 44 44 ILE H H 7.1476 0.01 1 261 44 44 ILE HA H 4.3608 0.01 1 262 44 44 ILE HB H 2.0783 0.01 1 263 44 44 ILE HG12 H 1.3809 0.01 2 264 44 44 ILE HG13 H 1.5023 0.01 2 265 44 44 ILE HG2 H 0.9885 0.01 1 266 44 44 ILE HD1 H 0.9800 0.01 1 stop_ save_