data_19832 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the antimicrobial peptide LsbB in DPC micelles ; _BMRB_accession_number 19832 _BMRB_flat_file_name bmr19832.str _Entry_type original _Submission_date 2014-03-05 _Accession_date 2014-03-05 _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 Kristiansen 'Per Eugen' . . 2 Ovchinnikov Kirill . . 3 Diep 'Dzung Bao' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 "13C chemical shifts" 98 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-29 update BMRB 'update entry citation' 2014-07-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19833 'antimicrobial peptide LsbB in TFE' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Defining the Structure and Receptor Binding Domain of the Leaderless Bacteriocin LsbB.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24993828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ovchinnikov Kirill V. . 2 Kristiansen Per E. . 3 Uzelac Gordana . . 4 Topisirovic Ljubisa . . 5 Kojic Milan . . 6 Nissen-Meyer Jon . . 7 Nes Ingolf F. . 8 Diep Dzung B. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 34 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23838 _Page_last 23845 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'antimicrobial peptide LsbB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'antimicrobial peptide LsbB' $Molecule_1 stop_ _System_molecular_weight 3409.9902 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Molecule_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_1 _Molecular_mass 3409.9902 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; MKTILRFVAGYDIASHKKKT GGYPWERGKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 THR 4 4 ILE 5 5 LEU 6 6 ARG 7 7 PHE 8 8 VAL 9 9 ALA 10 10 GLY 11 11 TYR 12 12 ASP 13 13 ILE 14 14 ALA 15 15 SER 16 16 HIS 17 17 LYS 18 18 LYS 19 19 LYS 20 20 THR 21 21 GLY 22 22 GLY 23 23 TYR 24 24 PRO 25 25 TRP 26 26 GLU 27 27 ARG 28 28 GLY 29 29 LYS 30 30 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 BMRB 19833 Molecule_1 100.00 30 100.00 100.00 2.80e-12 PDB 2MLU "Structure Of The Antimicrobial Peptide Lsbb In Dpc Micelles" 100.00 30 100.00 100.00 2.80e-12 PDB 2MLV "Structure Of The Antimicrobial Peptide Lsbb In Tfe/water" 100.00 30 100.00 100.00 2.80e-12 GB AAP73814 "LsbB [Lactococcus lactis subsp. lactis]" 100.00 30 100.00 100.00 2.80e-12 GB AGY45983 "hypothetical protein P620_13655 [Lactococcus lactis subsp. lactis KLDS 4.0325]" 100.00 30 100.00 100.00 2.80e-12 REF NP_861549 "LsbB [Lactococcus lactis subsp. lactis]" 100.00 30 100.00 100.00 2.80e-12 REF WP_011116717 "LsbB [Lactococcus lactis]" 100.00 30 100.00 100.00 2.80e-12 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 $Molecule_1 firmicutes 1358 Bacteria . Lactococcus lactis 'BGMN1 5' 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 $Molecule_1 'chemical synthesis' . not applicable . . 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 $Molecule_1 1.0 mM 'natural abundance' DSS 0.2 mM 'natural abundance' DPC 200 mM '[U-99% 2H]' H2O 95 % 'natural abundance' D2O 5 % '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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-!H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-!H 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 pressure 1 . atm temperature 298 .1 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 C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132918 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/ccpn/svn_web/ccpnmrweb/webapps/uploads/I9uX5vV4jU7fI4gV1kT6lB1oK3sO2qB2fA6qF2gP5jH3vY4eB7wI2lA8sQ8l/LsbB-DPC130920-final.prot' loop_ _Experiment_label '2D 1H-15N HSQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D 1H-!H 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 'antimicrobial peptide LsbB' _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 4.247 0.03 1 2 1 1 MET HB2 H 2.294 0.03 1 3 1 1 MET HB3 H 2.244 0.03 1 4 1 1 MET HG2 H 2.710 0.03 1 5 1 1 MET HG3 H 2.710 0.03 1 6 1 1 MET HE H 2.155 0.03 1 7 1 1 MET CA C 55.221 0.10 1 8 1 1 MET CB C 33.132 0.10 1 9 1 1 MET CG C 31.111 0.10 1 10 1 1 MET CE C 16.912 0.10 1 11 2 2 LYS H H 9.052 0.03 1 12 2 2 LYS HA H 4.384 0.03 1 13 2 2 LYS HB2 H 2.015 0.03 1 14 2 2 LYS HB3 H 1.912 0.03 1 15 2 2 LYS HG2 H 1.571 0.03 1 16 2 2 LYS HG3 H 1.642 0.03 1 17 2 2 LYS HD2 H 1.787 0.03 1 18 2 2 LYS HD3 H 1.787 0.03 1 19 2 2 LYS HE2 H 3.059 0.03 1 20 2 2 LYS HE3 H 3.059 0.03 1 21 2 2 LYS HZ H 7.782 0.03 1 22 2 2 LYS CB C 32.959 0.10 1 23 2 2 LYS CG C 25.063 0.10 1 24 2 2 LYS CD C 29.220 0.10 1 25 2 2 LYS N N 124.386 0.10 1 26 3 3 THR H H 8.478 0.03 1 27 3 3 THR HA H 4.216 0.03 1 28 3 3 THR HB H 4.341 0.03 1 29 3 3 THR HG2 H 1.304 0.03 1 30 3 3 THR CB C 68.928 0.10 1 31 3 3 THR CG2 C 22.036 0.10 1 32 3 3 THR N N 116.039 0.10 1 33 4 4 ILE H H 8.556 0.03 1 34 4 4 ILE HA H 4.110 0.03 1 35 4 4 ILE HB H 2.086 0.03 1 36 4 4 ILE HG12 H 1.377 0.03 1 37 4 4 ILE HG13 H 1.696 0.03 1 38 4 4 ILE HG2 H 1.053 0.03 1 39 4 4 ILE HD1 H 0.999 0.03 1 40 4 4 ILE CA C 63.572 0.10 1 41 4 4 ILE CB C 37.954 0.10 1 42 4 4 ILE CG1 C 28.632 0.10 1 43 4 4 ILE CG2 C 17.882 0.10 1 44 4 4 ILE CD1 C 13.517 0.10 1 45 4 4 ILE N N 121.132 0.10 1 46 5 5 LEU H H 7.935 0.03 1 47 5 5 LEU HA H 4.186 0.03 1 48 5 5 LEU HB2 H 1.891 0.03 1 49 5 5 LEU HB3 H 1.675 0.03 1 50 5 5 LEU HG H 1.838 0.03 1 51 5 5 LEU HD1 H 0.965 0.03 1 52 5 5 LEU HD2 H 1.053 0.03 1 53 5 5 LEU CA C 57.218 0.10 1 54 5 5 LEU CB C 41.080 0.10 1 55 5 5 LEU CG C 27.244 0.10 1 56 5 5 LEU CD1 C 23.190 0.10 1 57 5 5 LEU CD2 C 25.237 0.10 1 58 5 5 LEU N N 119.569 0.10 1 59 6 6 ARG H H 8.008 0.03 1 60 6 6 ARG HA H 4.127 0.03 1 61 6 6 ARG HB2 H 1.917 0.03 1 62 6 6 ARG HB3 H 1.917 0.03 1 63 6 6 ARG HG2 H 1.608 0.03 1 64 6 6 ARG HG3 H 1.608 0.03 1 65 6 6 ARG HD2 H 3.214 0.03 1 66 6 6 ARG HD3 H 3.214 0.03 1 67 6 6 ARG HE H 7.442 0.03 1 68 6 6 ARG CA C 58.711 0.10 1 69 6 6 ARG CB C 29.687 0.10 1 70 6 6 ARG CG C 27.215 0.10 1 71 6 6 ARG CD C 43.370 0.10 1 72 6 6 ARG NE N 85.44 0.10 1 73 7 7 PHE H H 7.948 0.03 1 74 7 7 PHE HA H 4.478 0.03 1 75 7 7 PHE HB2 H 3.281 0.03 1 76 7 7 PHE HB3 H 3.346 0.03 1 77 7 7 PHE HD1 H 7.357 0.03 3 78 7 7 PHE HD2 H 7.357 0.03 3 79 7 7 PHE HE1 H 7.312 0.03 3 80 7 7 PHE HE2 H 7.312 0.03 3 81 7 7 PHE CB C 39.113 0.10 1 82 7 7 PHE CD1 C 131.650 0.10 3 83 7 7 PHE CD2 C 131.650 0.10 3 84 7 7 PHE CE1 C 129.787 0.10 3 85 7 7 PHE CE2 C 129.787 0.10 3 86 7 7 PHE N N 118.637 0.10 1 87 8 8 VAL H H 8.014 0.03 1 88 8 8 VAL HA H 3.893 0.03 1 89 8 8 VAL HB H 2.343 0.03 1 90 8 8 VAL HG1 H 1.166 0.03 1 91 8 8 VAL HG2 H 1.070 0.03 1 92 8 8 VAL CA C 64.965 0.10 1 93 8 8 VAL CB C 31.865 0.10 1 94 8 8 VAL CG1 C 21.972 0.10 1 95 8 8 VAL CG2 C 21.768 0.10 1 96 8 8 VAL N N 116.441 0.10 1 97 9 9 ALA H H 8.083 0.03 1 98 9 9 ALA HA H 4.228 0.03 1 99 9 9 ALA HB H 1.552 0.03 1 100 9 9 ALA CA C 54.467 0.10 1 101 9 9 ALA CB C 18.479 0.10 1 102 9 9 ALA N N 121.442 0.10 1 103 10 10 GLY H H 8.134 0.03 1 104 10 10 GLY HA2 H 3.858 0.03 1 105 10 10 GLY HA3 H 3.858 0.03 1 106 10 10 GLY CA C 44.663 0.10 1 107 10 10 GLY N N 104.589 0.10 1 108 11 11 TYR H H 8.006 0.03 1 109 11 11 TYR HA H 4.323 0.03 1 110 11 11 TYR HB2 H 3.118 0.03 1 111 11 11 TYR HB3 H 2.961 0.03 1 112 11 11 TYR HD1 H 7.077 0.03 3 113 11 11 TYR HD2 H 7.077 0.03 3 114 11 11 TYR HE1 H 6.796 0.03 3 115 11 11 TYR HE2 H 6.796 0.03 3 116 11 11 TYR CD1 C 132.635 0.10 3 117 11 11 TYR CD2 C 132.635 0.10 3 118 11 11 TYR CE1 C 117.999 0.10 3 119 11 11 TYR CE2 C 117.999 0.10 3 120 11 11 TYR N N 118.591 0.10 1 121 12 12 ASP H H 8.414 0.03 1 122 12 12 ASP HA H 4.609 0.03 1 123 12 12 ASP HB2 H 2.852 0.03 1 124 12 12 ASP HB3 H 3.022 0.03 1 125 12 12 ASP CB C 38.089 0.10 1 126 12 12 ASP N N 119.339 0.10 1 127 13 13 ILE H H 8.156 0.03 1 128 13 13 ILE HA H 3.994 0.03 1 129 13 13 ILE HB H 1.996 0.03 1 130 13 13 ILE HG12 H 1.689 0.03 1 131 13 13 ILE HG13 H 1.278 0.03 1 132 13 13 ILE HG2 H 1.008 0.03 1 133 13 13 ILE HD1 H 0.955 0.03 1 134 13 13 ILE CA C 63.147 0.10 1 135 13 13 ILE CB C 38.484 0.10 1 136 13 13 ILE CG1 C 28.177 0.10 1 137 13 13 ILE CG2 C 17.622 0.10 1 138 13 13 ILE CD1 C 13.353 0.10 1 139 13 13 ILE N N 119.097 0.10 1 140 14 14 ALA H H 8.274 0.03 1 141 14 14 ALA HA H 4.238 0.03 1 142 14 14 ALA HB H 1.474 0.03 1 143 14 14 ALA CA C 53.618 0.10 1 144 14 14 ALA CB C 18.817 0.10 1 145 14 14 ALA N N 123.581 0.10 1 146 15 15 SER H H 8.061 0.03 1 147 15 15 SER HA H 4.299 0.03 1 148 15 15 SER HB2 H 3.781 0.03 1 149 15 15 SER HB3 H 3.881 0.03 1 150 15 15 SER CA C 59.441 0.10 1 151 15 15 SER CB C 63.403 0.10 1 152 15 15 SER N N 112.583 0.10 1 153 16 16 HIS H H 8.159 0.03 1 154 16 16 HIS HA H 4.696 0.03 1 155 16 16 HIS HB2 H 3.442 0.03 1 156 16 16 HIS HB3 H 3.273 0.03 1 157 16 16 HIS HD2 H 7.401 0.03 1 158 16 16 HIS HE1 H 8.679 0.03 1 159 16 16 HIS CB C 28.483 0.10 1 160 16 16 HIS CD2 C 120.155 0.10 1 161 16 16 HIS CE1 C 136.350 0.10 1 162 16 16 HIS N N 120.408 0.10 1 163 17 17 LYS H H 8.080 0.03 1 164 17 17 LYS HA H 4.325 0.03 1 165 17 17 LYS HB2 H 1.897 0.03 1 166 17 17 LYS HB3 H 1.813 0.03 1 167 17 17 LYS HG2 H 1.492 0.03 1 168 17 17 LYS HG3 H 1.492 0.03 1 169 17 17 LYS HD2 H 1.728 0.03 1 170 17 17 LYS HD3 H 1.728 0.03 1 171 17 17 LYS HE2 H 3.031 0.03 1 172 17 17 LYS HE3 H 3.031 0.03 1 173 17 17 LYS HZ H 7.616 0.03 1 174 17 17 LYS CA C 56.682 0.10 1 175 17 17 LYS CB C 32.996 0.10 1 176 17 17 LYS CG C 24.688 0.10 1 177 17 17 LYS CD C 28.999 0.10 1 178 17 17 LYS CE C 42.104 0.10 1 179 17 17 LYS N N 120.845 0.10 1 180 18 18 LYS H H 8.231 0.03 1 181 18 18 LYS HA H 4.333 0.03 1 182 18 18 LYS HB2 H 1.888 0.03 1 183 18 18 LYS HB3 H 1.807 0.03 1 184 18 18 LYS HG2 H 1.483 0.03 1 185 18 18 LYS HG3 H 1.483 0.03 1 186 18 18 LYS HD2 H 1.717 0.03 1 187 18 18 LYS HD3 H 1.717 0.03 1 188 18 18 LYS HE2 H 3.018 0.03 1 189 18 18 LYS HE3 H 3.018 0.03 1 190 18 18 LYS HZ H 7.682 0.03 1 191 18 18 LYS CA C 56.579 0.10 1 192 18 18 LYS CG C 24.499 0.10 1 193 18 18 LYS CE C 42.044 0.10 1 194 18 18 LYS N N 121.661 0.10 1 195 19 19 LYS H H 8.392 0.03 1 196 19 19 LYS HA H 4.401 0.03 1 197 19 19 LYS HB2 H 1.832 0.03 1 198 19 19 LYS HB3 H 1.908 0.03 1 199 19 19 LYS HG2 H 1.494 0.03 1 200 19 19 LYS HG3 H 1.494 0.03 1 201 19 19 LYS HD2 H 1.717 0.03 1 202 19 19 LYS HD3 H 1.717 0.03 1 203 19 19 LYS HE2 H 3.028 0.03 1 204 19 19 LYS HE3 H 3.028 0.03 1 205 19 19 LYS HZ H 7.604 0.03 1 206 19 19 LYS CA C 56.600 0.10 1 207 19 19 LYS CB C 32.973 0.10 1 208 19 19 LYS CG C 24.726 0.10 1 209 19 19 LYS CD C 29.062 0.10 1 210 19 19 LYS N N 122.316 0.10 1 211 20 20 THR H H 8.085 0.03 1 212 20 20 THR HA H 4.405 0.03 1 213 20 20 THR HB H 4.286 0.03 1 214 20 20 THR HG2 H 1.232 0.03 1 215 20 20 THR CA C 61.680 0.10 1 216 20 20 THR CB C 69.817 0.10 1 217 20 20 THR CG2 C 21.530 0.10 1 218 20 20 THR N N 113.974 0.10 1 219 21 21 GLY H H 8.360 0.03 1 220 21 21 GLY HA2 H 4.016 0.03 1 221 21 21 GLY HA3 H 3.958 0.03 1 222 21 21 GLY CA C 45.310 0.10 1 223 21 21 GLY N N 110.706 0.10 1 224 22 22 GLY H H 8.146 0.03 1 225 22 22 GLY HA2 H 3.995 0.03 1 226 22 22 GLY HA3 H 3.995 0.03 1 227 22 22 GLY CA C 45.175 0.10 1 228 22 22 GLY N N 107.728 0.10 1 229 23 23 TYR H H 7.870 0.03 1 230 23 23 TYR HA H 4.507 0.03 1 231 23 23 TYR HB2 H 1.987 0.03 1 232 23 23 TYR HB3 H 1.833 0.03 1 233 23 23 TYR HD1 H 6.994 0.03 3 234 23 23 TYR HD2 H 6.994 0.03 3 235 23 23 TYR HE1 H 6.901 0.03 3 236 23 23 TYR HE2 H 6.901 0.03 3 237 23 23 TYR CD1 C 132.932 0.10 3 238 23 23 TYR CD2 C 132.932 0.10 3 239 23 23 TYR CE1 C 118.054 0.10 3 240 23 23 TYR CE2 C 118.054 0.10 3 241 23 23 TYR N N 119.224 0.10 1 242 24 24 PRO HA H 4.381 0.03 1 243 24 24 PRO HB2 H 1.967 0.03 1 244 24 24 PRO HB3 H 2.373 0.03 1 245 24 24 PRO HG2 H 2.115 0.03 1 246 24 24 PRO HG3 H 1.979 0.03 1 247 24 24 PRO HD2 H 3.332 0.03 1 248 24 24 PRO HD3 H 3.846 0.03 1 249 24 24 PRO CA C 64.447 0.10 1 250 24 24 PRO CB C 31.516 0.10 1 251 24 24 PRO CG C 27.448 0.10 1 252 24 24 PRO CD C 50.171 0.10 1 253 25 25 TRP H H 6.924 0.03 1 254 25 25 TRP HA H 4.386 0.03 1 255 25 25 TRP HB2 H 3.253 0.03 1 256 25 25 TRP HB3 H 3.524 0.03 1 257 25 25 TRP HD1 H 7.308 0.03 1 258 25 25 TRP HE1 H 10.720 0.03 1 259 25 25 TRP HE3 H 7.527 0.03 1 260 25 25 TRP HZ2 H 7.156 0.03 1 261 25 25 TRP HZ3 H 7.062 0.03 1 262 25 25 TRP HH2 H 6.970 0.03 1 263 25 25 TRP CA C 57.752 0.10 1 264 25 25 TRP CB C 28.488 0.10 1 265 25 25 TRP CD1 C 127.423 0.10 1 266 25 25 TRP CE3 C 119.435 0.10 1 267 25 25 TRP CZ2 C 115.224 0.10 1 268 25 25 TRP CZ3 C 121.436 0.10 1 269 25 25 TRP CH2 C 124.056 0.10 1 270 26 26 GLU H H 7.653 0.03 1 271 26 26 GLU HA H 4.453 0.03 1 272 26 26 GLU HB2 H 2.164 0.03 1 273 26 26 GLU HB3 H 1.975 0.03 1 274 26 26 GLU HG2 H 2.430 0.03 1 275 26 26 GLU HG3 H 2.191 0.03 1 276 26 26 GLU CA C 55.645 0.10 1 277 26 26 GLU CB C 28.805 0.10 1 278 26 26 GLU CG C 33.293 0.10 1 279 26 26 GLU N N 119.971 0.10 1 280 27 27 ARG H H 8.162 0.03 1 281 27 27 ARG HA H 4.357 0.03 1 282 27 27 ARG HB2 H 1.954 0.03 1 283 27 27 ARG HB3 H 1.831 0.03 1 284 27 27 ARG HG2 H 1.711 0.03 1 285 27 27 ARG HG3 H 1.711 0.03 1 286 27 27 ARG HD2 H 3.251 0.03 1 287 27 27 ARG HD3 H 3.251 0.03 1 288 27 27 ARG HE H 7.395 0.03 1 289 27 27 ARG CA C 56.406 0.10 1 290 27 27 ARG CB C 30.763 0.10 1 291 27 27 ARG CG C 27.157 0.10 1 292 27 27 ARG CD C 43.370 0.10 1 293 27 27 ARG N N 120.787 0.10 1 294 27 27 ARG NE N 85.32 0.10 1 295 28 28 GLY H H 8.483 0.03 1 296 28 28 GLY HA2 H 4.005 0.03 1 297 28 28 GLY HA3 H 4.005 0.03 1 298 28 28 GLY N N 109.282 0.10 1 299 29 29 LYS H H 8.112 0.03 1 300 29 29 LYS HA H 4.403 0.03 1 301 29 29 LYS HB2 H 1.912 0.03 1 302 29 29 LYS HB3 H 1.797 0.03 1 303 29 29 LYS HG2 H 1.466 0.03 1 304 29 29 LYS HG3 H 1.498 0.03 1 305 29 29 LYS HD2 H 1.728 0.03 1 306 29 29 LYS HD3 H 1.728 0.03 1 307 29 29 LYS HE2 H 3.047 0.03 1 308 29 29 LYS HE3 H 3.047 0.03 1 309 29 29 LYS CA C 55.875 0.10 1 310 29 29 LYS CB C 33.293 0.10 1 311 29 29 LYS CG C 28.960 0.10 1 312 29 29 LYS CD C 28.960 0.10 1 313 29 29 LYS CE C 41.931 0.10 1 314 29 29 LYS N N 120.396 0.10 1 315 30 30 ALA H H 8.319 0.03 1 316 30 30 ALA HA H 4.344 0.03 1 317 30 30 ALA HB H 1.457 0.03 1 318 30 30 ALA CA C 51.860 0.10 1 319 30 30 ALA CB C 19.224 0.10 1 320 30 30 ALA N N 126.340 0.10 1 stop_ save_