data_19833 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LsbB TFE ; _BMRB_accession_number 19833 _BMRB_flat_file_name bmr19833.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 'Structure function studies of LsbB' 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" 196 "13C chemical shifts" 92 "15N chemical shifts" 31 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 19832 'antimicrobial peptide LsbB in DPC micelles' 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 19832 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'LsbB in 50% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Molecule_1 1.0 mM 'natural abundance' DSS 0.2 mM 'natural abundance' H2O 50 % 'natural abundance' TFE 50 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 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_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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_TOPSPIN _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_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-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _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 0.1 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/W3iR4hF8lY3tQ8tC9lG1zT7gJ2hJ1qX8sO0sX7bD3wV9vZ3cZ5jZ8fX8oA0z/LsbB-DPC-NOESY200ms-131021-final.prot' loop_ _Experiment_label '2D 1H-15N HSQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '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 '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 4.254 0.03 1 2 1 1 MET HB2 H 2.251 0.03 1 3 1 1 MET HB3 H 2.304 0.03 1 4 1 1 MET HG2 H 2.715 0.03 1 5 1 1 MET HG3 H 2.715 0.03 1 6 1 1 MET HE H 2.164 0.03 1 7 1 1 MET CA C 55.440 0.10 1 8 1 1 MET CB C 33.277 0.10 1 9 1 1 MET CG C 31.310 0.10 1 10 1 1 MET CE C 17.101 0.10 1 11 2 2 LYS H H 9.055 0.03 1 12 2 2 LYS HA H 4.398 0.03 1 13 2 2 LYS HB2 H 2.024 0.03 1 14 2 2 LYS HB3 H 1.917 0.03 1 15 2 2 LYS HG2 H 1.593 0.03 1 16 2 2 LYS HG3 H 1.652 0.03 1 17 2 2 LYS HD2 H 1.801 0.03 1 18 2 2 LYS HD3 H 1.801 0.03 1 19 2 2 LYS HE2 H 3.064 0.03 1 20 2 2 LYS HE3 H 3.064 0.03 1 21 2 2 LYS HZ H 7.785 0.03 1 22 2 2 LYS CA C 57.978 0.10 1 23 2 2 LYS CB C 33.120 0.10 1 24 2 2 LYS CG C 25.267 0.10 1 25 2 2 LYS CD C 29.374 0.10 1 26 2 2 LYS N N 124.507 0.10 1 27 3 3 THR H H 8.487 0.03 1 28 3 3 THR HA H 4.228 0.03 1 29 3 3 THR HB H 4.356 0.03 1 30 3 3 THR HG2 H 1.315 0.03 1 31 3 3 THR CA C 64.622 0.10 1 32 3 3 THR CB C 69.037 0.10 1 33 3 3 THR CG2 C 22.192 0.10 1 34 3 3 THR N N 116.151 0.10 1 35 4 4 ILE H H 8.561 0.03 1 36 4 4 ILE HA H 4.120 0.03 1 37 4 4 ILE HB H 2.097 0.03 1 38 4 4 ILE HG12 H 1.698 0.03 1 39 4 4 ILE HG13 H 1.389 0.03 1 40 4 4 ILE HG2 H 1.057 0.03 1 41 4 4 ILE HD1 H 1.003 0.03 1 42 4 4 ILE CA C 63.805 0.10 1 43 4 4 ILE CB C 38.132 0.10 1 44 4 4 ILE CG1 C 28.781 0.10 1 45 4 4 ILE CG2 C 18.068 0.10 1 46 4 4 ILE CD1 C 13.700 0.10 1 47 4 4 ILE N N 121.254 0.10 1 48 5 5 LEU H H 7.944 0.03 1 49 5 5 LEU HA H 4.198 0.03 1 50 5 5 LEU HB2 H 1.902 0.03 1 51 5 5 LEU HB3 H 1.677 0.03 1 52 5 5 LEU HG H 1.830 0.03 1 53 5 5 LEU HD1 H 1.061 0.03 1 54 5 5 LEU HD2 H 0.973 0.03 1 55 5 5 LEU CA C 57.421 0.10 1 56 5 5 LEU CB C 41.267 0.10 1 57 5 5 LEU CD1 C 25.412 0.10 1 58 5 5 LEU CD2 C 23.345 0.10 1 59 5 5 LEU N N 119.718 0.10 1 60 6 6 ARG H H 8.013 0.03 1 61 6 6 ARG HA H 4.143 0.03 1 62 6 6 ARG HB2 H 1.933 0.03 1 63 6 6 ARG HB3 H 1.933 0.03 1 64 6 6 ARG HG2 H 1.621 0.03 1 65 6 6 ARG HG3 H 1.621 0.03 1 66 6 6 ARG HD2 H 3.218 0.03 1 67 6 6 ARG HD3 H 3.218 0.03 1 68 6 6 ARG HE H 7.454 0.03 1 69 6 6 ARG CA C 58.865 0.10 1 70 6 6 ARG CB C 29.861 0.10 1 71 6 6 ARG CG C 27.408 0.10 1 72 6 6 ARG CD C 43.576 0.10 1 73 6 6 ARG N N 118.685 0.10 1 74 6 6 ARG NE N 85.44 0.10 1 75 7 7 PHE H H 7.950 0.03 1 76 7 7 PHE HA H 4.496 0.03 1 77 7 7 PHE HB2 H 3.353 0.03 1 78 7 7 PHE HB3 H 3.292 0.03 1 79 7 7 PHE HD1 H 7.365 0.03 3 80 7 7 PHE HD2 H 7.365 0.03 3 81 7 7 PHE HE1 H 7.359 0.03 3 82 7 7 PHE HE2 H 7.359 0.03 3 83 7 7 PHE HZ H 7.314 0.03 1 84 7 7 PHE CB C 39.337 0.10 1 85 7 7 PHE CD1 C 131.773 0.10 3 86 7 7 PHE CD2 C 131.773 0.10 3 87 7 7 PHE CE1 C 131.308 0.10 3 88 7 7 PHE CE2 C 131.308 0.10 3 89 7 7 PHE CZ C 129.955 0.10 1 90 7 7 PHE N N 118.774 0.10 1 91 8 8 VAL H H 8.014 0.03 1 92 8 8 VAL HA H 3.906 0.03 1 93 8 8 VAL HB H 2.346 0.03 1 94 8 8 VAL HG1 H 1.078 0.03 1 95 8 8 VAL HG2 H 1.178 0.03 1 96 8 8 VAL CA C 65.115 0.10 1 97 8 8 VAL CB C 32.073 0.10 1 98 8 8 VAL CG1 C 21.925 0.10 1 99 8 8 VAL CG2 C 22.110 0.10 1 100 8 8 VAL N N 116.545 0.10 1 101 9 9 ALA H H 8.087 0.03 1 102 9 9 ALA HA H 4.241 0.03 1 103 9 9 ALA HB H 1.557 0.03 1 104 9 9 ALA CA C 54.638 0.10 1 105 9 9 ALA CB C 18.647 0.10 1 106 9 9 ALA N N 121.564 0.10 1 107 10 10 GLY H H 8.143 0.03 1 108 10 10 GLY HA2 H 3.997 0.03 1 109 10 10 GLY HA3 H 3.997 0.03 1 110 10 10 GLY CA C 45.414 0.10 1 111 10 10 GLY N N 104.760 0.10 1 112 11 11 TYR H H 8.010 0.03 1 113 11 11 TYR HA H 4.335 0.03 1 114 11 11 TYR HB2 H 3.126 0.03 1 115 11 11 TYR HB3 H 2.970 0.03 1 116 11 11 TYR HD1 H 7.084 0.03 3 117 11 11 TYR HD2 H 7.084 0.03 3 118 11 11 TYR HE1 H 6.800 0.03 3 119 11 11 TYR HE2 H 6.800 0.03 3 120 11 11 TYR CA C 60.132 0.10 1 121 11 11 TYR CD1 C 132.910 0.10 3 122 11 11 TYR CD2 C 132.910 0.10 3 123 11 11 TYR CE1 C 118.175 0.10 3 124 11 11 TYR CE2 C 118.175 0.10 3 125 11 11 TYR N N 121.166 0.10 1 126 12 12 ASP H H 8.416 0.03 1 127 12 12 ASP HA H 4.624 0.03 1 128 12 12 ASP HB2 H 3.040 0.03 1 129 12 12 ASP HB3 H 2.869 0.03 1 130 12 12 ASP CA C 56.506 0.10 1 131 12 12 ASP CB C 38.239 0.10 1 132 12 12 ASP N N 119.461 0.10 1 133 13 13 ILE H H 8.155 0.03 1 134 13 13 ILE HA H 4.002 0.03 1 135 13 13 ILE HB H 2.006 0.03 1 136 13 13 ILE HG12 H 1.288 0.03 1 137 13 13 ILE HG13 H 1.695 0.03 1 138 13 13 ILE HG2 H 1.016 0.03 1 139 13 13 ILE HD1 H 0.963 0.03 1 140 13 13 ILE CA C 63.328 0.10 1 141 13 13 ILE CB C 38.612 0.10 1 142 13 13 ILE CG1 C 28.398 0.10 1 143 13 13 ILE CG2 C 17.777 0.10 1 144 13 13 ILE CD1 C 13.533 0.10 1 145 13 13 ILE N N 120.538 0.10 1 146 14 14 ALA H H 8.276 0.03 1 147 14 14 ALA HA H 4.249 0.03 1 148 14 14 ALA HB H 1.481 0.03 1 149 14 14 ALA CA C 53.920 0.10 1 150 14 14 ALA CB C 18.985 0.10 1 151 14 14 ALA N N 123.708 0.10 1 152 15 15 SER H H 8.068 0.03 1 153 15 15 SER HA H 4.306 0.03 1 154 15 15 SER HB2 H 3.795 0.03 1 155 15 15 SER HB3 H 3.887 0.03 1 156 15 15 SER CA C 59.618 0.10 1 157 15 15 SER CB C 63.522 0.10 1 158 15 15 SER N N 112.747 0.10 1 159 16 16 HIS H H 8.161 0.03 1 160 16 16 HIS HA H 4.707 0.03 1 161 16 16 HIS HB2 H 3.449 0.03 1 162 16 16 HIS HB3 H 3.274 0.03 1 163 16 16 HIS HD2 H 7.408 0.03 1 164 16 16 HIS HE1 H 8.689 0.03 1 165 16 16 HIS CB C 28.688 0.10 1 166 16 16 HIS CD2 C 120.330 0.10 1 167 16 16 HIS CE1 C 136.524 0.10 1 168 16 16 HIS N N 119.224 0.10 1 169 17 17 LYS H H 8.083 0.03 1 170 17 17 LYS HA H 4.342 0.03 1 171 17 17 LYS HB2 H 1.917 0.03 1 172 17 17 LYS HB3 H 1.832 0.03 1 173 17 17 LYS HG2 H 1.511 0.03 1 174 17 17 LYS HG3 H 1.511 0.03 1 175 17 17 LYS HD2 H 1.740 0.03 1 176 17 17 LYS HD3 H 1.740 0.03 1 177 17 17 LYS HE2 H 3.050 0.03 1 178 17 17 LYS HE3 H 3.050 0.03 1 179 17 17 LYS HZ H 7.629 0.03 1 180 17 17 LYS CA C 56.868 0.10 1 181 17 17 LYS N N 120.978 0.10 1 182 18 18 LYS H H 8.235 0.03 1 183 18 18 LYS HA H 4.345 0.03 1 184 18 18 LYS HB2 H 1.886 0.03 1 185 18 18 LYS HB3 H 1.818 0.03 1 186 18 18 LYS HG2 H 1.487 0.03 1 187 18 18 LYS HG3 H 1.487 0.03 1 188 18 18 LYS HD2 H 1.735 0.03 1 189 18 18 LYS HD3 H 1.735 0.03 1 190 18 18 LYS HE2 H 3.028 0.03 1 191 18 18 LYS HE3 H 3.028 0.03 1 192 18 18 LYS HZ H 7.620 0.03 1 193 18 18 LYS CA C 56.667 0.10 1 194 18 18 LYS N N 121.764 0.10 1 195 19 19 LYS H H 8.397 0.03 1 196 19 19 LYS HA H 4.415 0.03 1 197 19 19 LYS HB2 H 1.920 0.03 1 198 19 19 LYS HB3 H 1.841 0.03 1 199 19 19 LYS HG2 H 1.513 0.03 1 200 19 19 LYS HG3 H 1.513 0.03 1 201 19 19 LYS HD2 H 1.733 0.03 1 202 19 19 LYS HD3 H 1.733 0.03 1 203 19 19 LYS HE2 H 3.052 0.03 1 204 19 19 LYS HE3 H 3.052 0.03 1 205 19 19 LYS HZ H 7.618 0.03 1 206 19 19 LYS CA C 56.747 0.10 1 207 19 19 LYS CB C 33.447 0.10 1 208 19 19 LYS CD C 29.182 0.10 1 209 19 19 LYS N N 122.420 0.10 1 210 20 20 THR H H 8.093 0.03 1 211 20 20 THR HA H 4.417 0.03 1 212 20 20 THR HB H 4.303 0.03 1 213 20 20 THR HG2 H 1.240 0.03 1 214 20 20 THR CA C 61.883 0.10 1 215 20 20 THR CB C 69.985 0.10 1 216 20 20 THR CG2 C 21.683 0.10 1 217 20 20 THR N N 114.054 0.10 1 218 21 21 GLY H H 8.360 0.03 1 219 21 21 GLY HA2 H 4.031 0.03 1 220 21 21 GLY HA3 H 3.969 0.03 1 221 21 21 GLY CA C 45.340 0.10 1 222 21 21 GLY N N 110.822 0.10 1 223 22 22 GLY H H 8.144 0.03 1 224 22 22 GLY HA2 H 3.864 0.03 1 225 22 22 GLY HA3 H 3.864 0.03 1 226 22 22 GLY CA C 44.858 0.10 1 227 22 22 GLY N N 107.828 0.10 1 228 23 23 TYR H H 7.871 0.03 1 229 23 23 TYR HA H 4.518 0.03 1 230 23 23 TYR HB2 H 1.998 0.03 1 231 23 23 TYR HB3 H 1.845 0.03 1 232 23 23 TYR HD1 H 7.001 0.03 3 233 23 23 TYR HD2 H 7.001 0.03 3 234 23 23 TYR HE1 H 6.908 0.03 3 235 23 23 TYR HE2 H 6.908 0.03 3 236 23 23 TYR CD1 C 133.023 0.10 3 237 23 23 TYR CD2 C 133.023 0.10 3 238 23 23 TYR CE1 C 118.253 0.10 3 239 23 23 TYR CE2 C 118.253 0.10 3 240 23 23 TYR N N 119.305 0.10 1 241 24 24 PRO HA H 4.391 0.03 1 242 24 24 PRO HB2 H 2.374 0.03 1 243 24 24 PRO HB3 H 1.957 0.03 1 244 24 24 PRO HG2 H 2.124 0.03 1 245 24 24 PRO HG3 H 1.988 0.03 1 246 24 24 PRO HD2 H 3.343 0.03 1 247 24 24 PRO HD3 H 3.851 0.03 1 248 24 24 PRO CA C 64.648 0.10 1 249 24 24 PRO CB C 31.704 0.10 1 250 24 24 PRO CG C 27.677 0.10 1 251 24 24 PRO CD C 50.370 0.10 1 252 25 25 TRP H H 6.927 0.03 1 253 25 25 TRP HA H 4.390 0.03 1 254 25 25 TRP HB2 H 3.535 0.03 1 255 25 25 TRP HB3 H 3.263 0.03 1 256 25 25 TRP HD1 H 7.318 0.03 1 257 25 25 TRP HE1 H 10.728 0.03 1 258 25 25 TRP HE3 H 7.532 0.03 1 259 25 25 TRP HZ2 H 7.162 0.03 1 260 25 25 TRP HZ3 H 7.072 0.03 1 261 25 25 TRP HH2 H 6.985 0.03 1 262 25 25 TRP CB C 28.629 0.10 1 263 25 25 TRP CD1 C 127.609 0.10 1 264 25 25 TRP CE3 C 119.629 0.10 1 265 25 25 TRP CZ2 C 115.402 0.10 1 266 25 25 TRP CZ3 C 121.569 0.10 1 267 25 25 TRP CH2 C 124.192 0.10 1 268 25 25 TRP N N 113.569 0.10 1 269 25 25 TRP NE1 N 132.34 0.10 1 270 26 26 GLU H H 7.657 0.03 1 271 26 26 GLU HA H 4.469 0.03 1 272 26 26 GLU HB2 H 1.985 0.03 1 273 26 26 GLU HB3 H 2.164 0.03 1 274 26 26 GLU HG2 H 2.442 0.03 1 275 26 26 GLU HG3 H 2.208 0.03 1 276 26 26 GLU CA C 55.878 0.10 1 277 26 26 GLU CB C 28.941 0.10 1 278 26 26 GLU CG C 33.450 0.10 1 279 26 26 GLU N N 120.107 0.10 1 280 27 27 ARG H H 8.164 0.03 1 281 27 27 ARG HA H 4.365 0.03 1 282 27 27 ARG HB2 H 1.970 0.03 1 283 27 27 ARG HB3 H 1.852 0.03 1 284 27 27 ARG HG2 H 1.723 0.03 1 285 27 27 ARG HG3 H 1.723 0.03 1 286 27 27 ARG HD2 H 3.258 0.03 1 287 27 27 ARG HD3 H 3.258 0.03 1 288 27 27 ARG HE H 7.403 0.03 1 289 27 27 ARG CA C 56.543 0.10 1 290 27 27 ARG CB C 30.906 0.10 1 291 27 27 ARG CG C 27.290 0.10 1 292 27 27 ARG CD C 43.557 0.10 1 293 27 27 ARG N N 120.913 0.10 1 294 27 27 ARG NE N 85.32 0.10 1 295 28 28 GLY H H 8.487 0.03 1 296 28 28 GLY HA2 H 4.018 0.03 1 297 28 28 GLY HA3 H 4.018 0.03 1 298 28 28 GLY CA C 45.470 0.10 1 299 28 28 GLY N N 109.371 0.10 1 300 29 29 LYS H H 8.116 0.03 1 301 29 29 LYS HA H 4.417 0.03 1 302 29 29 LYS HB2 H 1.924 0.03 1 303 29 29 LYS HB3 H 1.823 0.03 1 304 29 29 LYS HG2 H 1.495 0.03 1 305 29 29 LYS HG3 H 1.495 0.03 1 306 29 29 LYS HD2 H 1.743 0.03 1 307 29 29 LYS HD3 H 1.743 0.03 1 308 29 29 LYS HE2 H 3.059 0.03 1 309 29 29 LYS HE3 H 3.059 0.03 1 310 29 29 LYS HZ H 7.615 0.03 1 311 29 29 LYS CA C 56.055 0.10 1 312 29 29 LYS CB C 33.128 0.10 1 313 29 29 LYS N N 120.511 0.10 1 314 30 30 ALA H H 8.326 0.03 1 315 30 30 ALA HA H 4.355 0.03 1 316 30 30 ALA HB H 1.471 0.03 1 317 30 30 ALA CA C 52.050 0.10 1 318 30 30 ALA CB C 19.347 0.10 1 319 30 30 ALA N N 126.456 0.10 1 stop_ save_