data_34279 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PLANTARICIN S-B IN 100 MM DPC MICELLES. THIS IS THE BETA PART OF THE BACTERIOCIN PLANTARICIN S ; _BMRB_accession_number 34279 _BMRB_flat_file_name bmr34279.str _Entry_type original _Submission_date 2018-06-01 _Accession_date 2018-06-01 _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 Ekblad B. . . 2 Kristiansen P. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 161 "13C chemical shifts" 82 "15N chemical shifts" 27 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34278 'Plantaricin S-b' stop_ _Original_release_date 2018-06-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structures and mutational analysis of the two peptides constituting the bacteriocin plantaricin S. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30787405 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ekblad B. . . 2 Kristiansen P. E. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2333 _Page_last 2333 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Plantaricin S beta protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Plantaricin S beta protein' _Molecular_mass 2877.255 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; KKKKQSWYAAAGDAIVSFGE GFLNAW ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 LYS 4 LYS 5 GLN 6 SER 7 TRP 8 TYR 9 ALA 10 ALA 11 ALA 12 GLY 13 ASP 14 ALA 15 ILE 16 VAL 17 SER 18 PHE 19 GLY 20 GLU 21 GLY 22 PHE 23 LEU 24 ASN 25 ALA 26 TRP 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 $entity_1 'Lactobacillus plantarum' 1590 Bacteria Terrabacteria Lactobacillus plantarum 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '1 mM Plantaricin S-b, 95 % H2O, 5 % [U-2H] D2O, 100 mM [U-2H] DPC, 0.2 mM DSS, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] DPC 100 mM [U-2H] DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_1D_proton_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D proton' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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 6.5 . pH pressure 1 . atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '0.2mM DSS added to the sample' 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1D proton' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 LYS HA H 4.206 0.03 1 2 1 1 LYS HB2 H 1.735 0.03 1 3 1 1 LYS HB3 H 1.7 0.03 1 4 1 1 LYS HG2 H 1.426 0.03 1 5 1 1 LYS HG3 H 1.426 0.03 1 6 1 1 LYS HD2 H 1.661 0.03 1 7 1 1 LYS HD3 H 1.661 0.03 1 8 1 1 LYS HE2 H 2.965 0.03 1 9 1 1 LYS HE3 H 2.965 0.03 1 10 1 1 LYS HZ H 7.501 0.03 1 11 1 1 LYS CG C 24.551 0.30 1 12 1 1 LYS CD C 29.014 0.30 1 13 1 1 LYS CE C 41.785 0.30 1 14 2 2 LYS H H 8.616 0.03 1 15 2 2 LYS HA H 4.321 0.03 1 16 2 2 LYS HB2 H 1.78 0.03 1 17 2 2 LYS HB3 H 1.724 0.03 1 18 2 2 LYS HG2 H 1.415 0.03 1 19 2 2 LYS HG3 H 1.415 0.03 1 20 2 2 LYS HD2 H 1.66 0.03 1 21 2 2 LYS HD3 H 1.66 0.03 1 22 2 2 LYS HE2 H 2.973 0.03 1 23 2 2 LYS HE3 H 2.973 0.03 1 24 2 2 LYS CA C 56.285 0.30 1 25 2 2 LYS CB C 33.083 0.30 1 26 2 2 LYS CG C 24.609 0.30 1 27 2 2 LYS CD C 29.014 0.30 1 28 2 2 LYS CE C 41.785 0.30 1 29 3 3 LYS H H 8.402 0.03 1 30 3 3 LYS HA H 4.252 0.03 1 31 3 3 LYS HB2 H 1.764 0.03 1 32 3 3 LYS HB3 H 1.729 0.03 1 33 3 3 LYS HG2 H 1.399 0.03 1 34 3 3 LYS HG3 H 1.399 0.03 1 35 3 3 LYS HD2 H 1.662 0.03 1 36 3 3 LYS HD3 H 1.662 0.03 1 37 3 3 LYS HE2 H 2.963 0.03 1 38 3 3 LYS HE3 H 2.963 0.03 1 39 3 3 LYS CA C 56.166 0.30 1 40 3 3 LYS CB C 33.123 0.30 1 41 3 3 LYS CG C 24.58 0.30 1 42 3 3 LYS CD C 29.014 0.30 1 43 3 3 LYS CE C 41.785 0.30 1 44 3 3 LYS N N 123.816 0.30 1 45 4 4 LYS H H 8.328 0.03 1 46 4 4 LYS HA H 4.258 0.03 1 47 4 4 LYS HB2 H 1.768 0.03 1 48 4 4 LYS HB3 H 1.72 0.03 1 49 4 4 LYS HG2 H 1.402 0.03 1 50 4 4 LYS HG3 H 1.434 0.03 1 51 4 4 LYS HD2 H 1.665 0.03 1 52 4 4 LYS HD3 H 1.665 0.03 1 53 4 4 LYS HE2 H 2.98 0.03 1 54 4 4 LYS HE3 H 2.98 0.03 1 55 4 4 LYS CA C 56.166 0.30 1 56 4 4 LYS CB C 33.187 0.30 1 57 4 4 LYS CG C 24.58 0.30 1 58 4 4 LYS CD C 29.014 0.30 1 59 4 4 LYS CE C 41.785 0.30 1 60 4 4 LYS N N 123.449 0.30 1 61 5 5 GLN H H 8.346 0.03 1 62 5 5 GLN HA H 4.389 0.03 1 63 5 5 GLN HB2 H 1.922 0.03 1 64 5 5 GLN HB3 H 2.019 0.03 1 65 5 5 GLN HG2 H 2.364 0.03 1 66 5 5 GLN HG3 H 2.329 0.03 1 67 5 5 GLN HE21 H 7.461 0.03 1 68 5 5 GLN HE22 H 6.748 0.03 1 69 5 5 GLN CA C 55.351 0.30 1 70 5 5 GLN CB C 30.482 0.30 1 71 5 5 GLN CG C 33.743 0.30 1 72 5 5 GLN N N 122.702 0.30 1 73 5 5 GLN NE2 N 111.433 0.30 1 74 6 6 SER H H 8.514 0.03 1 75 6 6 SER HA H 4.489 0.03 1 76 6 6 SER HB2 H 3.888 0.03 1 77 6 6 SER HB3 H 3.829 0.03 1 78 6 6 SER CB C 64.423 0.30 1 79 6 6 SER N N 118.894 0.30 1 80 7 7 TRP H H 8.951 0.03 1 81 7 7 TRP HA H 4.315 0.03 1 82 7 7 TRP HB2 H 3.357 0.03 1 83 7 7 TRP HB3 H 3.144 0.03 1 84 7 7 TRP HD1 H 7.476 0.03 1 85 7 7 TRP HE1 H 10.752 0.03 1 86 7 7 TRP HE3 H 7.113 0.03 1 87 7 7 TRP HZ2 H 7.469 0.03 1 88 7 7 TRP HZ3 H 6.87 0.03 1 89 7 7 TRP HH2 H 7.017 0.03 1 90 7 7 TRP CA C 60.113 0.30 1 91 7 7 TRP CB C 28.526 0.30 1 92 7 7 TRP CD1 C 127.734 0.30 1 93 7 7 TRP CE3 C 120.275 0.30 1 94 7 7 TRP CZ2 C 114.683 0.30 1 95 7 7 TRP CZ3 C 120.931 0.30 1 96 7 7 TRP CH2 C 123.576 0.30 1 97 7 7 TRP N N 123.378 0.30 1 98 7 7 TRP NE1 N 130.931 0.30 1 99 8 8 TYR H H 6.816 0.03 1 100 8 8 TYR HA H 3.958 0.03 1 101 8 8 TYR HB2 H 2.739 0.03 1 102 8 8 TYR HB3 H 2.297 0.03 1 103 8 8 TYR HD1 H 6.679 0.03 1 104 8 8 TYR HD2 H 6.679 0.03 1 105 8 8 TYR HE1 H 6.826 0.03 3 106 8 8 TYR HE2 H 6.826 0.03 3 107 8 8 TYR CA C 59.623 0.30 1 108 8 8 TYR CB C 37.348 0.30 1 109 8 8 TYR CD1 C 132.457 0.30 1 110 8 8 TYR CE1 C 118.472 0.30 1 111 8 8 TYR N N 115.931 0.30 1 112 9 9 ALA H H 7.407 0.03 1 113 9 9 ALA HA H 4 0.03 1 114 9 9 ALA HB H 1.419 0.03 1 115 9 9 ALA CA C 54.88 0.30 1 116 9 9 ALA CB C 18.222 0.30 1 117 9 9 ALA N N 123.05 0.30 1 118 10 10 ALA H H 7.887 0.03 1 119 10 10 ALA HA H 4.029 0.03 1 120 10 10 ALA HB H 1.403 0.03 1 121 10 10 ALA CA C 54.891 0.30 1 122 10 10 ALA CB C 18.137 0.30 1 123 10 10 ALA N N 120.043 0.30 1 124 11 11 ALA H H 8.327 0.03 1 125 11 11 ALA HA H 4.01 0.03 1 126 11 11 ALA HB H 1.288 0.03 1 127 11 11 ALA CA C 55.576 0.30 1 128 11 11 ALA CB C 17.93 0.30 1 129 11 11 ALA N N 120.872 0.30 1 130 12 12 GLY H H 8.461 0.03 1 131 12 12 GLY HA2 H 3.64 0.03 1 132 12 12 GLY HA3 H 3.731 0.03 1 133 12 12 GLY N N 104.961 0.30 1 134 13 13 ASP H H 8.431 0.03 1 135 13 13 ASP HA H 4.416 0.03 1 136 13 13 ASP HB2 H 2.978 0.03 2 137 13 13 ASP HB3 H 2.906 0.03 2 138 13 13 ASP CA C 55.37 0.30 1 139 13 13 ASP CB C 37.525 0.30 1 140 13 13 ASP N N 119.146 0.30 1 141 14 14 ALA H H 7.918 0.03 1 142 14 14 ALA HA H 4.202 0.03 1 143 14 14 ALA HB H 1.565 0.03 1 144 14 14 ALA CA C 54.911 0.30 1 145 14 14 ALA CB C 18.172 0.30 1 146 14 14 ALA N N 123.095 0.30 1 147 15 15 ILE H H 8.218 0.03 1 148 15 15 ILE HA H 3.732 0.03 1 149 15 15 ILE HB H 2.045 0.03 1 150 15 15 ILE HG12 H 1.905 0.03 1 151 15 15 ILE HG13 H 1.06 0.03 1 152 15 15 ILE HG2 H 0.949 0.03 1 153 15 15 ILE HD1 H 0.835 0.03 1 154 15 15 ILE CA C 65.489 0.30 1 155 15 15 ILE CB C 38.009 0.30 1 156 15 15 ILE CG1 C 29.397 0.30 1 157 15 15 ILE CG2 C 17.453 0.30 1 158 15 15 ILE CD1 C 13.464 0.30 1 159 15 15 ILE N N 118.736 0.30 1 160 16 16 VAL H H 8.099 0.03 1 161 16 16 VAL HA H 3.653 0.03 1 162 16 16 VAL HB H 2.193 0.03 1 163 16 16 VAL HG1 H 0.955 0.03 1 164 16 16 VAL HG2 H 1.095 0.03 1 165 16 16 VAL CA C 66.934 0.30 1 166 16 16 VAL CB C 31.454 0.30 1 167 16 16 VAL CG1 C 21.305 0.30 1 168 16 16 VAL CG2 C 23.328 0.30 1 169 16 16 VAL N N 119.179 0.30 1 170 17 17 SER H H 8.134 0.03 1 171 17 17 SER HA H 4.212 0.03 1 172 17 17 SER HB2 H 3.924 0.03 1 173 17 17 SER HB3 H 3.983 0.03 1 174 17 17 SER CA C 61.878 0.30 1 175 17 17 SER CB C 62.722 0.30 1 176 17 17 SER N N 114.444 0.30 1 177 18 18 PHE H H 8.297 0.03 1 178 18 18 PHE HA H 4.419 0.03 1 179 18 18 PHE HB2 H 3.216 0.03 1 180 18 18 PHE HB3 H 3.295 0.03 1 181 18 18 PHE HD1 H 7.247 0.03 1 182 18 18 PHE HD2 H 7.247 0.03 1 183 18 18 PHE HE1 H 7.246 0.03 1 184 18 18 PHE HE2 H 7.246 0.03 1 185 18 18 PHE HZ H 7.18 0.03 1 186 18 18 PHE CB C 39.366 0.30 1 187 18 18 PHE CD1 C 131.773 0.30 1 188 18 18 PHE CE1 C 130.876 0.30 1 189 18 18 PHE CZ C 129.466 0.30 1 190 18 18 PHE N N 121.489 0.30 1 191 19 19 GLY H H 8.828 0.03 1 192 19 19 GLY HA2 H 3.729 0.03 1 193 19 19 GLY HA3 H 3.729 0.03 1 194 19 19 GLY CA C 47.153 0.30 1 195 19 19 GLY N N 106.874 0.30 1 196 20 20 GLU H H 8.616 0.03 1 197 20 20 GLU HA H 4.029 0.03 1 198 20 20 GLU HB2 H 2.22 0.03 1 199 20 20 GLU HB3 H 2.111 0.03 1 200 20 20 GLU HG2 H 2.476 0.03 1 201 20 20 GLU HG3 H 2.657 0.03 1 202 20 20 GLU CA C 58.93 0.30 1 203 20 20 GLU CB C 27.764 0.30 1 204 20 20 GLU CG C 33.47 0.30 1 205 21 21 GLY H H 7.886 0.03 1 206 21 21 GLY HA2 H 3.901 0.03 1 207 21 21 GLY HA3 H 3.81 0.03 1 208 21 21 GLY CA C 46.294 0.30 1 209 21 21 GLY N N 105.97 0.30 1 210 22 22 PHE H H 7.857 0.03 1 211 22 22 PHE HA H 4.332 0.03 1 212 22 22 PHE HB2 H 3.044 0.03 1 213 22 22 PHE HB3 H 2.883 0.03 1 214 22 22 PHE HD1 H 7.141 0.03 1 215 22 22 PHE HD2 H 7.141 0.03 1 216 22 22 PHE HE1 H 7.07 0.03 1 217 22 22 PHE HE2 H 7.07 0.03 1 218 22 22 PHE HZ H 7.071 0.03 1 219 22 22 PHE CA C 60.083 0.30 1 220 22 22 PHE CB C 39.517 0.30 1 221 22 22 PHE CD1 C 131.71 0.30 1 222 22 22 PHE CE1 C 130.912 0.30 1 223 22 22 PHE CZ C 129.144 0.30 1 224 22 22 PHE N N 120.309 0.30 1 225 23 23 LEU H H 7.873 0.03 1 226 23 23 LEU HA H 4.091 0.03 1 227 23 23 LEU HB2 H 1.772 0.03 1 228 23 23 LEU HB3 H 1.609 0.03 1 229 23 23 LEU HG H 1.781 0.03 1 230 23 23 LEU HD1 H 0.897 0.03 2 231 23 23 LEU HD2 H 0.849 0.03 2 232 23 23 LEU CA C 56.625 0.30 1 233 23 23 LEU CB C 41.853 0.30 1 234 23 23 LEU CG C 26.916 0.30 1 235 23 23 LEU CD1 C 25.299 0.30 2 236 23 23 LEU CD2 C 23.559 0.30 2 237 23 23 LEU N N 117.786 0.30 1 238 24 24 ASN H H 7.848 0.03 1 239 24 24 ASN HA H 4.532 0.03 1 240 24 24 ASN HB2 H 2.794 0.03 1 241 24 24 ASN HB3 H 2.794 0.03 1 242 24 24 ASN HD21 H 7.527 0.03 1 243 24 24 ASN HD22 H 6.811 0.03 1 244 24 24 ASN CB C 38.86 0.30 1 245 24 24 ASN N N 114.977 0.30 1 246 24 24 ASN ND2 N 111.948 0.30 1 247 25 25 ALA H H 7.601 0.03 1 248 25 25 ALA HA H 4.333 0.03 1 249 25 25 ALA HB H 1.326 0.03 1 250 25 25 ALA CA C 52.224 0.30 1 251 25 25 ALA CB C 19.464 0.30 1 252 25 25 ALA N N 120.256 0.30 1 253 26 26 TRP H H 7.751 0.03 1 254 26 26 TRP HA H 4.459 0.03 1 255 26 26 TRP HB2 H 3.247 0.03 1 256 26 26 TRP HB3 H 3.139 0.03 1 257 26 26 TRP HD1 H 7.216 0.03 1 258 26 26 TRP HE1 H 10.294 0.03 1 259 26 26 TRP HE3 H 7.506 0.03 1 260 26 26 TRP HZ2 H 7.434 0.03 1 261 26 26 TRP HZ3 H 6.977 0.03 1 262 26 26 TRP HH2 H 7.061 0.03 1 263 26 26 TRP CB C 29.318 0.30 1 264 26 26 TRP CD1 C 126.564 0.30 1 265 26 26 TRP CE3 C 120.55 0.30 1 266 26 26 TRP CZ2 C 114.102 0.30 1 267 26 26 TRP CZ3 C 121.057 0.30 1 268 26 26 TRP CH2 C 123.521 0.30 1 269 26 26 TRP N N 119.623 0.30 1 270 26 26 TRP NE1 N 129.502 0.30 1 stop_ save_