data_25352 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Acidocin B ; _BMRB_accession_number 25352 _BMRB_flat_file_name bmr25352.str _Entry_type original _Submission_date 2014-11-19 _Accession_date 2014-11-19 _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 Vederas John C. . 2 Acedo Jeella Z. . 3 'van Belkum' Marco J . 4 Lohans Christopher T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 279 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-19 update BMRB 'update entry citation' 2015-03-02 original author 'original release' stop_ _Original_release_date 2015-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Acidocin B, a Circular Bacteriocin Produced by Lactobacillus acidophilus M46 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25681186 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 McKay R. T. . 5 Miskolzie M. . . 6 Vederas John C. . stop_ _Journal_abbreviation 'Appl. Environ. Microbiol.' _Journal_volume 81 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2910 _Page_last 2918 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Acidocin B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5642.548 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; IYWIADQFGIHLATGTARKL LDAVASGASLGTAFAAILGV TLPAWALAAAGALGATAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 TYR 3 3 TRP 4 4 ILE 5 5 ALA 6 6 ASP 7 7 GLN 8 8 PHE 9 9 GLY 10 10 ILE 11 11 HIS 12 12 LEU 13 13 ALA 14 14 THR 15 15 GLY 16 16 THR 17 17 ALA 18 18 ARG 19 19 LYS 20 20 LEU 21 21 LEU 22 22 ASP 23 23 ALA 24 24 VAL 25 25 ALA 26 26 SER 27 27 GLY 28 28 ALA 29 29 SER 30 30 LEU 31 31 GLY 32 32 THR 33 33 ALA 34 34 PHE 35 35 ALA 36 36 ALA 37 37 ILE 38 38 LEU 39 39 GLY 40 40 VAL 41 41 THR 42 42 LEU 43 43 PRO 44 44 ALA 45 45 TRP 46 46 ALA 47 47 LEU 48 48 ALA 49 49 ALA 50 50 ALA 51 51 GLY 52 52 ALA 53 53 LEU 54 54 GLY 55 55 ALA 56 56 THR 57 57 ALA 58 58 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2MWR "Solution Structure Of Acidocin B, A Circular Bacteriocin From Lactobacillus Acidophilus M46" 100.00 58 100.00 100.00 7.83e-28 DBJ BAA22261 "gassericin A [Lactobacillus gasseri]" 100.00 91 98.28 100.00 1.79e-27 DBJ BAH08712 "gassericin A [Lactobacillus gasseri]" 100.00 91 98.28 100.00 1.79e-27 EMBL CAA84399 "acidocin B [Lactobacillus acidophilus]" 100.00 91 100.00 100.00 5.88e-28 GB AJP07153 "AciA [Lactobacillus acidophilus]" 100.00 91 100.00 100.00 5.88e-28 PRF 2120355B "acidocin B" 100.00 91 100.00 100.00 5.88e-28 REF WP_012621083 "gassericin A [Lactobacillus gasseri]" 100.00 91 98.28 100.00 1.79e-27 REF YP_002474143 "gassericin A [Lactobacillus gasseri]" 100.00 91 98.28 100.00 1.79e-27 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 $entity 'lactic acid bacteria' 1579 Bacteria . Lactobacillus acidophilus M46 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 $entity 'purified from the natural source' . Lactobacillus acidophilus M46 . 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 $entity 1 mM 'natural abundance' SDS 80 mM '[U-99% 2H]' DSS 0.5 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % '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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _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_ ####################### # 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' 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 entity _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 ILE HA H 3.8045 0.0000 1 2 1 1 ILE HB H 1.9509 0.0000 1 3 1 1 ILE HG12 H 1.2478 0.0000 2 4 1 1 ILE HG13 H 1.5401 0.0000 2 5 1 1 ILE HG2 H 0.8127 0.0000 1 6 1 1 ILE HD1 H 0.8285 0.0000 1 7 1 1 ILE H H 7.9460 0.0000 1 8 2 2 TYR H H 7.7486 0.0000 1 9 2 2 TYR HA H 4.2736 0.0000 1 10 2 2 TYR HB2 H 3.2611 0.0000 2 11 2 2 TYR HB3 H 3.0922 0.0000 2 12 2 2 TYR HD1 H 7.2028 0.0000 3 13 2 2 TYR HD2 H 7.2042 0.0000 3 14 2 2 TYR HE1 H 6.8253 0.0000 3 15 2 2 TYR HE2 H 6.8256 0.0000 3 16 3 3 TRP H H 8.2351 0.0000 1 17 3 3 TRP HA H 4.3084 0.0000 1 18 3 3 TRP HB2 H 3.6323 0.0000 2 19 3 3 TRP HB3 H 3.4405 0.0000 2 20 3 3 TRP HD1 H 7.3635 0.0000 1 21 3 3 TRP HE1 H 10.0399 0.0000 1 22 3 3 TRP HE3 H 7.5016 0.0000 1 23 3 3 TRP HZ2 H 7.4319 0.0000 1 24 3 3 TRP HZ3 H 6.9412 0.0000 1 25 3 3 TRP HH2 H 7.1024 0.0000 1 26 4 4 ILE H H 8.5045 0.0000 1 27 4 4 ILE HA H 3.5610 0.0000 1 28 4 4 ILE HB H 2.1146 0.0000 1 29 4 4 ILE HG12 H 1.3275 0.0000 2 30 4 4 ILE HG13 H 2.2141 0.0000 2 31 4 4 ILE HG2 H 1.0108 0.0000 1 32 4 4 ILE HD1 H 0.9806 0.0000 1 33 5 5 ALA H H 8.0592 0.0000 1 34 5 5 ALA HA H 4.2118 0.0000 1 35 5 5 ALA HB H 1.5272 0.0000 1 36 6 6 ASP H H 8.0757 0.0000 1 37 6 6 ASP HA H 4.3707 0.0000 1 38 6 6 ASP HB2 H 2.7520 0.0000 2 39 6 6 ASP HB3 H 2.6294 0.0000 2 40 7 7 GLN H H 8.0549 0.0000 1 41 7 7 GLN HA H 3.7243 0.0000 1 42 7 7 GLN HB2 H 1.3567 0.0000 2 43 7 7 GLN HB3 H 1.3575 0.0000 2 44 7 7 GLN HG2 H 1.0044 0.0000 2 45 7 7 GLN HG3 H 1.5681 0.0000 2 46 7 7 GLN HE21 H 6.3941 0.0000 2 47 7 7 GLN HE22 H 6.3300 0.0000 2 48 8 8 PHE H H 7.8301 0.0000 1 49 8 8 PHE HA H 4.5523 0.0000 1 50 8 8 PHE HB2 H 3.3373 0.0000 2 51 8 8 PHE HB3 H 2.8286 0.0000 2 52 8 8 PHE HD1 H 7.3264 0.0000 3 53 8 8 PHE HD2 H 7.3263 0.0000 3 54 8 8 PHE HE1 H 7.2306 0.0000 3 55 8 8 PHE HE2 H 7.2302 0.0000 3 56 8 8 PHE HZ H 7.1931 0.0000 1 57 9 9 GLY H H 7.8640 0.0000 1 58 9 9 GLY HA2 H 3.9800 0.0000 2 59 9 9 GLY HA3 H 3.8527 0.0000 2 60 10 10 ILE H H 7.6214 0.0000 1 61 10 10 ILE HA H 4.0874 0.0000 1 62 10 10 ILE HB H 1.6769 0.0000 1 63 10 10 ILE HG12 H 1.0997 0.0000 2 64 10 10 ILE HG13 H 1.4201 0.0000 2 65 10 10 ILE HG2 H 0.7629 0.0000 1 66 10 10 ILE HD1 H 0.7921 0.0000 1 67 11 11 HIS H H 8.2017 0.0000 1 68 11 11 HIS HB2 H 3.2474 0.0000 2 69 11 11 HIS HB3 H 3.0721 0.0000 2 70 12 12 LEU H H 8.1232 0.0000 1 71 12 12 LEU HA H 4.4470 0.0000 1 72 12 12 LEU HB2 H 1.6646 0.0000 2 73 12 12 LEU HB3 H 1.6640 0.0000 2 74 12 12 LEU HG H 1.5474 0.0000 1 75 12 12 LEU HD1 H 0.8780 0.0000 2 76 12 12 LEU HD2 H 0.8772 0.0000 2 77 13 13 ALA H H 8.2599 0.0000 1 78 13 13 ALA HA H 4.4269 0.0000 1 79 13 13 ALA HB H 1.4538 0.0000 1 80 14 14 THR H H 8.5363 0.0000 1 81 14 14 THR HA H 3.9902 0.0000 1 82 14 14 THR HB H 4.2481 0.0000 1 83 14 14 THR HG2 H 1.2738 0.0000 1 84 15 15 GLY H H 8.2948 0.0000 1 85 15 15 GLY HA2 H 4.2475 0.0000 2 86 15 15 GLY HA3 H 4.2470 0.0000 2 87 16 16 THR H H 7.9809 0.0000 1 88 16 16 THR HA H 3.8980 0.0000 1 89 16 16 THR HB H 4.1723 0.0000 1 90 16 16 THR HG2 H 1.2502 0.0000 1 91 17 17 ALA H H 8.5376 0.0000 1 92 17 17 ALA HA H 3.9889 0.0000 1 93 17 17 ALA HB H 1.4699 0.0000 1 94 18 18 ARG H H 7.9053 0.0000 1 95 18 18 ARG HA H 3.9328 0.0000 1 96 18 18 ARG HB2 H 1.9092 0.0000 2 97 18 18 ARG HB3 H 1.9098 0.0000 2 98 18 18 ARG HG2 H 1.7809 0.0000 2 99 18 18 ARG HG3 H 1.6792 0.0000 2 100 18 18 ARG HD2 H 3.2166 0.0000 2 101 18 18 ARG HD3 H 3.2989 0.0000 2 102 18 18 ARG HE H 7.2010 0.0000 1 103 19 19 LYS H H 7.7455 0.0000 1 104 19 19 LYS HA H 4.1257 0.0000 1 105 19 19 LYS HB2 H 1.9751 0.0000 2 106 19 19 LYS HB3 H 1.9751 0.0000 2 107 19 19 LYS HG2 H 1.4529 0.0000 2 108 19 19 LYS HG3 H 1.4529 0.0000 2 109 19 19 LYS HD2 H 1.6105 0.0000 2 110 19 19 LYS HD3 H 1.7278 0.0000 2 111 19 19 LYS HE2 H 2.9908 0.0000 2 112 19 19 LYS HE3 H 2.9913 0.0000 2 113 20 20 LEU H H 7.9259 0.0000 1 114 20 20 LEU HA H 4.1314 0.0000 1 115 20 20 LEU HB2 H 1.8633 0.0000 2 116 20 20 LEU HB3 H 1.8218 0.0000 2 117 20 20 LEU HG H 1.6408 0.0000 1 118 20 20 LEU HD1 H 0.9155 0.0000 2 119 20 20 LEU HD2 H 0.8912 0.0000 2 120 21 21 LEU H H 8.1682 0.0000 1 121 21 21 LEU HA H 3.9870 0.0000 1 122 21 21 LEU HB2 H 1.7619 0.0000 2 123 21 21 LEU HB3 H 1.6896 0.0000 2 124 21 21 LEU HG H 1.5565 0.0000 1 125 21 21 LEU HD1 H 0.8987 0.0000 2 126 21 21 LEU HD2 H 0.8787 0.0000 2 127 22 22 ASP H H 8.3586 0.0000 1 128 22 22 ASP HA H 4.4057 0.0000 1 129 22 22 ASP HB2 H 2.8518 0.0000 2 130 22 22 ASP HB3 H 2.7059 0.0000 2 131 23 23 ALA H H 7.7724 0.0000 1 132 23 23 ALA HA H 4.2312 0.0000 1 133 23 23 ALA HB H 1.5952 0.0000 1 134 24 24 VAL H H 7.9917 0.0000 1 135 24 24 VAL HA H 3.9602 0.0000 1 136 24 24 VAL HB H 2.2402 0.0000 1 137 24 24 VAL HG1 H 1.0692 0.0000 2 138 24 24 VAL HG2 H 0.9778 0.0000 2 139 25 25 ALA H H 8.3143 0.0000 1 140 25 25 ALA HA H 4.2796 0.0000 1 141 25 25 ALA HB H 1.4934 0.0000 1 142 26 26 SER H H 7.9188 0.0000 1 143 26 26 SER HA H 4.3913 0.0000 1 144 26 26 SER HB2 H 4.0025 0.0000 2 145 26 26 SER HB3 H 4.0384 0.0000 2 146 27 27 GLY H H 8.2254 0.0000 1 147 27 27 GLY HA2 H 4.0259 0.0000 2 148 27 27 GLY HA3 H 3.9638 0.0000 2 149 28 28 ALA H H 8.0432 0.0000 1 150 28 28 ALA HA H 4.3703 0.0000 1 151 28 28 ALA HB H 1.4317 0.0000 1 152 29 29 SER H H 8.2068 0.0000 1 153 29 29 SER HA H 4.5239 0.0000 1 154 29 29 SER HB2 H 3.9519 0.0000 2 155 29 29 SER HB3 H 3.9514 0.0000 2 156 30 30 LEU H H 8.2316 0.0000 1 157 30 30 LEU HA H 4.2362 0.0000 1 158 30 30 LEU HB2 H 1.7590 0.0000 2 159 30 30 LEU HB3 H 1.6996 0.0000 2 160 30 30 LEU HG H 1.5568 0.0000 1 161 30 30 LEU HD1 H 0.9066 0.0000 2 162 30 30 LEU HD2 H 0.8549 0.0000 2 163 31 31 GLY H H 8.4036 0.0000 1 164 31 31 GLY HA2 H 4.0082 0.0000 2 165 31 31 GLY HA3 H 3.9028 0.0000 2 166 32 32 THR H H 7.9527 0.0000 1 167 32 32 THR HA H 4.1134 0.0000 1 168 32 32 THR HB H 4.2789 0.0000 1 169 32 32 THR HG2 H 1.2619 0.0000 1 170 33 33 ALA H H 8.0590 0.0000 1 171 33 33 ALA HA H 4.1953 0.0000 1 172 33 33 ALA HB H 1.4224 0.0000 1 173 34 34 PHE H H 8.2432 0.0000 1 174 34 34 PHE HA H 4.3420 0.0000 1 175 34 34 PHE HB2 H 3.1652 0.0000 2 176 34 34 PHE HB3 H 3.1652 0.0000 2 177 34 34 PHE HD1 H 7.2106 0.0000 3 178 34 34 PHE HD2 H 7.2115 0.0000 3 179 34 34 PHE HE1 H 7.2267 0.0000 3 180 34 34 PHE HE2 H 7.2264 0.0000 3 181 34 34 PHE HZ H 7.1548 0.0000 1 182 35 35 ALA H H 7.9517 0.0000 1 183 35 35 ALA HA H 3.9850 0.0000 1 184 35 35 ALA HB H 1.4930 0.0000 1 185 36 36 ALA H H 7.7992 0.0000 1 186 36 36 ALA HA H 4.1698 0.0000 1 187 36 36 ALA HB H 1.5203 0.0000 1 188 37 37 ILE H H 7.7955 0.0000 1 189 37 37 ILE HA H 3.9167 0.0000 1 190 37 37 ILE HB H 1.9637 0.0000 1 191 37 37 ILE HG12 H 1.6937 0.0000 2 192 37 37 ILE HG13 H 1.2491 0.0000 2 193 37 37 ILE HG2 H 0.9250 0.0000 1 194 37 37 ILE HD1 H 0.8638 0.0000 1 195 38 38 LEU H H 7.6439 0.0000 1 196 38 38 LEU HA H 4.1369 0.0000 1 197 38 38 LEU HB2 H 1.6830 0.0000 2 198 38 38 LEU HB3 H 1.6339 0.0000 2 199 38 38 LEU HG H 1.5174 0.0000 1 200 38 38 LEU HD1 H 0.7997 0.0000 2 201 38 38 LEU HD2 H 0.7760 0.0000 2 202 39 39 GLY H H 7.8392 0.0000 1 203 39 39 GLY HA2 H 4.0570 0.0000 2 204 39 39 GLY HA3 H 3.8476 0.0000 2 205 40 40 VAL H H 7.3524 0.0000 1 206 40 40 VAL HA H 4.2380 0.0000 1 207 40 40 VAL HB H 2.1825 0.0000 1 208 40 40 VAL HG1 H 0.9741 0.0000 2 209 40 40 VAL HG2 H 0.9328 0.0000 2 210 41 41 THR H H 7.9807 0.0000 1 211 41 41 THR HA H 4.3925 0.0000 1 212 41 41 THR HB H 4.0421 0.0000 1 213 41 41 THR HG2 H 1.1553 0.0000 1 214 42 42 LEU H H 8.3204 0.0000 1 215 42 42 LEU HA H 4.3130 0.0000 1 216 42 42 LEU HB2 H 1.6133 0.0000 2 217 42 42 LEU HD1 H 0.8166 0.0000 2 218 42 42 LEU HD2 H 0.7415 0.0000 2 219 43 43 PRO HA H 4.3809 0.0000 1 220 43 43 PRO HB2 H 2.2533 0.0000 2 221 43 43 PRO HB3 H 1.9122 0.0000 2 222 43 43 PRO HG2 H 1.2285 0.0000 2 223 43 43 PRO HG3 H 1.0133 0.0000 2 224 43 43 PRO HD2 H 3.7663 0.0000 2 225 43 43 PRO HD3 H 3.0132 0.0000 2 226 44 44 ALA H H 8.6487 0.0000 1 227 44 44 ALA HA H 3.9898 0.0000 1 228 44 44 ALA HB H 1.5280 0.0000 1 229 45 45 TRP H H 7.5936 0.0000 1 230 45 45 TRP HA H 4.4701 0.0000 1 231 45 45 TRP HB2 H 3.4794 0.0000 2 232 45 45 TRP HB3 H 3.3429 0.0000 2 233 45 45 TRP HD1 H 7.5481 0.0000 1 234 45 45 TRP HE1 H 10.3084 0.0000 1 235 45 45 TRP HE3 H 7.2665 0.0000 1 236 45 45 TRP HZ2 H 7.4402 0.0000 1 237 45 45 TRP HZ3 H 6.8813 0.0000 1 238 45 45 TRP HH2 H 7.0369 0.0000 1 239 46 46 ALA H H 6.7220 0.0000 1 240 46 46 ALA HA H 3.8934 0.0000 1 241 46 46 ALA HB H 0.7936 0.0000 1 242 47 47 LEU H H 7.3134 0.0000 1 243 47 47 LEU HA H 3.9831 0.0000 1 244 47 47 LEU HB2 H 1.7118 0.0000 2 245 47 47 LEU HB3 H 1.7120 0.0000 2 246 47 47 LEU HG H 1.5816 0.0000 1 247 47 47 LEU HD1 H 0.8413 0.0000 2 248 47 47 LEU HD2 H 0.8797 0.0000 2 249 48 48 ALA H H 7.9493 0.0000 1 250 48 48 ALA HA H 4.1821 0.0000 1 251 48 48 ALA HB H 1.5373 0.0000 1 252 49 49 ALA H H 8.0475 0.0000 1 253 49 49 ALA HA H 4.1752 0.0000 1 254 49 49 ALA HB H 1.6011 0.0000 1 255 50 50 ALA H H 8.1096 0.0000 1 256 50 50 ALA HA H 4.0081 0.0000 1 257 50 50 ALA HB H 1.4823 0.0000 1 258 51 51 GLY H H 8.1303 0.0000 1 259 51 51 GLY HA2 H 3.9361 0.0000 2 260 51 51 GLY HA3 H 3.9360 0.0000 2 261 52 52 ALA H H 7.9193 0.0000 1 262 52 52 ALA HA H 4.0134 0.0000 1 263 52 52 ALA HB H 1.4848 0.0000 1 264 54 54 GLY H H 8.2251 0.0000 1 265 54 54 GLY HA2 H 4.0467 0.0000 2 266 54 54 GLY HA3 H 3.9451 0.0000 2 267 55 55 ALA H H 8.0421 0.0000 1 268 55 55 ALA HA H 4.2210 0.0000 1 269 55 55 ALA HB H 1.8600 0.0000 1 270 56 56 THR H H 7.8901 0.0000 1 271 56 56 THR HA H 4.1200 0.0000 1 272 56 56 THR HB H 4.3177 0.0000 1 273 56 56 THR HG2 H 1.3350 0.0000 1 274 57 57 ALA H H 8.1583 0.0000 1 275 57 57 ALA HA H 4.3836 0.0000 1 276 57 57 ALA HB H 1.5668 0.0000 1 277 58 58 ALA H H 8.2278 0.0000 1 278 58 58 ALA HA H 4.3071 0.0000 1 279 58 58 ALA HB H 1.5035 0.0000 1 stop_ save_