data_16709 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of Lch-beta peptide from two-component lantibiotic system Lichenicidin VK21 ; _BMRB_accession_number 16709 _BMRB_flat_file_name bmr16709.str _Entry_type original _Submission_date 2010-02-05 _Accession_date 2010-02-05 _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 Mineev Konstantin S. . 2 Shenkarev Zakhar O. . 3 Ovchinnikova Tatiana V. . 4 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16707 'Lch-alpha peptide' stop_ _Original_release_date 2011-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Isolation, structure elucidation, and synergistic antibacterial activity of a novel two-component lantibiotic lichenicidin from Bacillus licheniformis VK21.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20578714 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Finkina Ekaterina I. . 3 Nurmukhamedova Elina K. . 4 Balandin Sergey V. . 5 Mineev Konstantin S. . 6 Nadezhdin Kirill D. . 7 Yakimenko Zoya A. . 8 Tagaev Andrey A. . 9 Temirov Yuri V. . 10 Arseniev Alexander S. . 11 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6462 _Page_last 6472 _Year 2010 _Details . loop_ _Keyword lantibiotics Lichenicidin NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LchB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LchB $LchB 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_LchB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LchB _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Lipid II binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; XXPAXXXXWTCIXAGVXVXA SLCPXXKCXSRC ; loop_ _Residue_seq_code _Residue_label 1 2KT 2 DBU 3 PRO 4 ALA 5 DBU 6 DBU 7 DAL 8 DHA 9 TRP 10 THR 11 CYS 12 ILE 13 DBU 14 ALA 15 GLY 16 VAL 17 DBU 18 VAL 19 DAL 20 ALA 21 SER 22 LEU 23 CYS 24 PRO 25 ABA 26 DBU 27 LYS 28 CYS 29 ABA 30 SER 31 ARG 32 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KTO "Spatial Structure Of Lch-Beta Peptide From Two-Component Lantibiotic Lichenicidin Vk21" 93.75 32 100.00 100.00 2.15e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ABA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOBUTYRIC ACID' _BMRB_code . _PDB_code ABA _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 12:28:17 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 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 CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG1 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_2KT _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '2-KETOBUTYRIC ACID' _BMRB_code . _PDB_code 2KT _Standard_residue_derivative . _Molecular_mass 102.089 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 14:36:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C4 C4 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? O3 O3 O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? HO1 HO1 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 C4 C3 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C4 H43 ? ? SING C3 C2 ? ? SING C3 H31 ? ? SING C3 H32 ? ? DOUB C2 O3 ? ? SING C2 C1 ? ? SING C1 O1 ? ? DOUB C1 O2 ? ? SING O1 HO1 ? ? stop_ save_ save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code . _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 14:43:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 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 CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code . _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 14:45:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code . _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 14:46:22 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? 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 $LchB 'Bacillus licheniformis' 1402 Eubacteria . Bacillus licheniformis VK21 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 $LchB 'purified from the natural source' . Bacillus Licheniformis VK21 none 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 $LchB 0.5 mM 'natural abundance' methanol 500 mg '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.5.3 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 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ 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 Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.1 pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '13C were referenced indirectly, with 0 ppm corresponding to TMS signal' 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TMS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation 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 COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C 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 LchB _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 2KT C4 C 5.852 0.400 1 2 1 1 2KT Q4 H 0.980 0.020 1 3 1 1 2KT C3 C 30.078 0.400 1 4 1 1 2KT H32 H 2.817 0.020 2 5 1 1 2KT H33 H 2.817 0.020 2 6 2 2 DBU H H 10.195 0.020 1 7 2 2 DBU CB C 124.946 0.400 1 8 2 2 DBU HB H 5.957 0.020 1 9 2 2 DBU CG C 11.162 0.400 1 10 2 2 DBU QG H 1.822 0.020 1 11 3 3 PRO HA H 4.426 0.020 1 12 3 3 PRO HB2 H 1.963 0.020 2 13 3 3 PRO HB3 H 1.963 0.020 2 14 3 3 PRO HD2 H 3.638 0.020 2 15 3 3 PRO HD3 H 3.566 0.020 2 16 3 3 PRO HG2 H 2.379 0.020 2 17 3 3 PRO HG3 H 1.963 0.020 2 18 3 3 PRO CA C 61.703 0.400 1 19 3 3 PRO CB C 24.549 0.400 1 20 3 3 PRO CD C 49.638 0.400 1 21 3 3 PRO CG C 29.446 0.400 1 22 4 4 ALA H H 8.115 0.020 1 23 4 4 ALA HA H 4.326 0.020 1 24 4 4 ALA HB H 1.492 0.020 1 25 4 4 ALA CA C 50.503 0.400 1 26 4 4 ALA CB C 15.660 0.400 1 27 5 5 DBU H H 9.040 0.020 1 28 5 5 DBU CB C 127.731 0.400 1 29 5 5 DBU HB H 6.391 0.020 1 30 5 5 DBU CG C 11.681 0.400 1 31 5 5 DBU QG H 1.810 0.020 1 32 6 6 DBU H H 9.458 0.020 1 33 6 6 DBU CB C 131.251 0.400 1 34 6 6 DBU HB H 6.672 0.020 1 35 6 6 DBU CG C 11.798 0.400 1 36 6 6 DBU QG H 1.846 0.020 1 37 7 7 DAL H H 8.014 0.020 1 38 7 7 DAL CA C 55.325 0.400 1 39 7 7 DAL HA H 4.433 0.020 1 40 7 7 DAL CB C 32.223 0.400 1 41 7 7 DAL HB2 H 3.309 0.020 2 42 7 7 DAL HB3 H 3.078 0.020 2 43 8 8 DHA H H 9.432 0.020 1 44 8 8 DHA CA C 107.652 0.400 1 45 8 8 DHA HB2 H 5.441 0.020 2 46 8 8 DHA HB3 H 5.097 0.020 2 47 9 9 TRP H H 9.103 0.020 1 48 9 9 TRP HA H 4.468 0.020 1 49 9 9 TRP HB2 H 3.351 0.020 2 50 9 9 TRP HB3 H 3.351 0.020 2 51 9 9 TRP HD1 H 7.203 0.020 1 52 9 9 TRP HE1 H 10.396 0.020 1 53 9 9 TRP HE3 H 7.567 0.020 1 54 9 9 TRP HH2 H 7.127 0.020 1 55 9 9 TRP HZ2 H 7.366 0.020 1 56 9 9 TRP HZ3 H 7.035 0.020 1 57 9 9 TRP CA C 58.172 0.400 1 58 9 9 TRP CB C 27.084 0.400 1 59 9 9 TRP CD1 C 123.317 0.400 1 60 9 9 TRP CE3 C 117.416 0.400 1 61 9 9 TRP CH2 C 121.133 0.400 1 62 9 9 TRP CZ2 C 111.398 0.400 1 63 9 9 TRP CZ3 C 118.508 0.400 1 64 10 10 THR H H 8.030 0.020 1 65 10 10 THR HA H 3.819 0.020 1 66 10 10 THR HB H 4.383 0.020 1 67 10 10 THR HG2 H 1.270 0.020 1 68 10 10 THR CA C 64.229 0.400 1 69 10 10 THR CB C 65.645 0.400 1 70 10 10 THR CG2 C 19.256 0.400 1 71 11 11 CYS H H 8.018 0.020 1 72 11 11 CYS HA H 3.858 0.020 1 73 11 11 CYS HB2 H 3.167 0.020 2 74 11 11 CYS HB3 H 2.847 0.020 2 75 11 11 CYS CA C 57.844 0.400 1 76 11 11 CYS CB C 32.190 0.400 1 77 12 12 ILE H H 8.197 0.020 1 78 12 12 ILE HA H 3.673 0.020 1 79 12 12 ILE HB H 1.993 0.020 1 80 12 12 ILE HD1 H 0.643 0.020 1 81 12 12 ILE HG12 H 1.672 0.020 2 82 12 12 ILE HG13 H 1.054 0.020 2 83 12 12 ILE HG2 H 0.863 0.020 1 84 12 12 ILE CA C 62.744 0.400 1 85 12 12 ILE CB C 34.926 0.400 1 86 12 12 ILE CD1 C 9.322 0.400 1 87 12 12 ILE CG1 C 26.088 0.400 1 88 12 12 ILE CG2 C 14.012 0.400 1 89 13 13 DBU H H 9.576 0.020 1 90 13 13 DBU CB C 127.948 0.400 1 91 13 13 DBU HB H 6.213 0.020 1 92 13 13 DBU CG C 10.993 0.400 1 93 13 13 DBU QG H 1.430 0.020 1 94 14 14 ALA H H 7.931 0.020 1 95 14 14 ALA HA H 4.139 0.020 1 96 14 14 ALA HB H 1.483 0.020 1 97 14 14 ALA CA C 52.007 0.400 1 98 14 14 ALA CB C 15.126 0.400 1 99 15 15 GLY H H 7.931 0.020 1 100 15 15 GLY HA2 H 3.890 0.020 2 101 15 15 GLY HA3 H 3.862 0.020 2 102 15 15 GLY CA C 44.078 0.400 1 103 16 16 VAL H H 8.270 0.020 1 104 16 16 VAL HA H 3.775 0.020 1 105 16 16 VAL HB H 2.301 0.020 1 106 16 16 VAL HG1 H 1.002 0.020 2 107 16 16 VAL HG2 H 0.989 0.020 2 108 16 16 VAL CA C 63.893 0.400 1 109 16 16 VAL CB C 28.673 0.400 1 110 16 16 VAL CG1 C 19.313 0.400 1 111 16 16 VAL CG2 C 18.090 0.400 1 112 17 17 DBU H H 9.439 0.020 1 113 17 17 DBU CB C 128.295 0.400 1 114 17 17 DBU HB H 6.339 0.020 1 115 17 17 DBU CG C 11.411 0.400 1 116 17 17 DBU QG H 1.813 0.020 1 117 18 18 VAL H H 7.935 0.020 1 118 18 18 VAL HA H 3.804 0.020 1 119 18 18 VAL HB H 2.270 0.020 1 120 18 18 VAL HG1 H 1.114 0.020 2 121 18 18 VAL HG2 H 0.996 0.020 2 122 18 18 VAL CA C 63.830 0.400 1 123 18 18 VAL CB C 28.970 0.400 1 124 18 18 VAL CG1 C 19.532 0.400 1 125 18 18 VAL CG2 C 18.475 0.400 1 126 19 19 DAL H H 8.620 0.020 1 127 19 19 DAL CA C 57.703 0.400 1 128 19 19 DAL HA H 4.050 0.020 1 129 19 19 DAL CB C 29.094 0.400 1 130 19 19 DAL HB2 H 3.987 0.020 2 131 19 19 DAL HB3 H 2.555 0.020 2 132 20 20 ALA H H 8.671 0.020 1 133 20 20 ALA HA H 4.051 0.020 1 134 20 20 ALA HB H 1.410 0.020 1 135 20 20 ALA CA C 52.605 0.400 1 136 20 20 ALA CB C 15.298 0.400 1 137 21 21 SER H H 7.458 0.020 1 138 21 21 SER HA H 4.583 0.020 1 139 21 21 SER HB2 H 3.934 0.020 2 140 21 21 SER HB3 H 3.840 0.020 2 141 21 21 SER CA C 57.580 0.400 1 142 21 21 SER CB C 62.393 0.400 1 143 22 22 LEU H H 8.190 0.020 1 144 22 22 LEU HA H 4.568 0.020 1 145 22 22 LEU HB2 H 1.694 0.020 2 146 22 22 LEU HB3 H 1.641 0.020 2 147 22 22 LEU HD1 H 0.917 0.020 2 148 22 22 LEU HD2 H 0.901 0.020 2 149 22 22 LEU HG H 1.723 0.020 1 150 22 22 LEU CA C 52.007 0.400 1 151 22 22 LEU CB C 42.388 0.400 1 152 22 22 LEU CD1 C 22.478 0.400 1 153 22 22 LEU CD2 C 20.221 0.400 1 154 22 22 LEU CG C 23.905 0.400 1 155 23 23 CYS H H 9.022 0.020 1 156 23 23 CYS HA H 4.605 0.020 1 157 23 23 CYS HB2 H 3.747 0.020 2 158 23 23 CYS HB3 H 2.605 0.020 2 159 23 23 CYS CA C 58.289 0.400 1 160 23 23 CYS CB C 29.621 0.400 1 161 24 24 PRO HA H 4.320 0.020 1 162 24 24 PRO HB2 H 2.318 0.020 2 163 24 24 PRO HB3 H 2.022 0.020 2 164 24 24 PRO HD2 H 3.994 0.020 2 165 24 24 PRO HD3 H 3.657 0.020 2 166 24 24 PRO HG2 H 2.251 0.020 2 167 24 24 PRO HG3 H 2.092 0.020 2 168 24 24 PRO CA C 61.493 0.400 1 169 24 24 PRO CB C 28.987 0.400 1 170 24 24 PRO CD C 47.316 0.400 1 171 24 24 PRO CG C 25.178 0.400 1 172 25 25 ABA H H 8.393 0.020 1 173 25 25 ABA HA H 5.003 0.020 1 174 25 25 ABA CB C 42.627 0.400 1 175 25 25 ABA HB H 3.661 0.020 1 176 25 25 ABA CG C 19.949 0.400 1 177 25 25 ABA QG H 1.342 0.020 1 178 26 26 DBU H H 9.684 0.020 1 179 26 26 DBU CB C 130.767 0.400 1 180 26 26 DBU HB H 6.473 0.020 1 181 26 26 DBU CG C 12.874 0.400 1 182 26 26 DBU QG H 1.825 0.020 1 183 27 27 LYS H H 8.138 0.020 1 184 27 27 LYS HA H 4.838 0.020 1 185 27 27 LYS HB2 H 2.231 0.020 2 186 27 27 LYS HB3 H 1.593 0.020 2 187 27 27 LYS HD2 H 1.822 0.020 2 188 27 27 LYS HD3 H 1.695 0.020 2 189 27 27 LYS HE2 H 3.021 0.020 2 190 27 27 LYS HE3 H 3.021 0.020 2 191 27 27 LYS HG2 H 1.558 0.020 2 192 27 27 LYS HG3 H 1.514 0.020 2 193 27 27 LYS HZ H 7.813 0.020 1 194 27 27 LYS CB C 29.790 0.400 1 195 27 27 LYS CD C 26.606 0.400 1 196 27 27 LYS CE C 39.558 0.400 1 197 27 27 LYS CG C 22.362 0.400 1 198 28 28 CYS H H 8.049 0.020 1 199 28 28 CYS HA H 4.433 0.020 1 200 28 28 CYS HB2 H 3.512 0.020 2 201 28 28 CYS HB3 H 3.184 0.020 2 202 28 28 CYS CA C 53.448 0.400 1 203 28 28 CYS CB C 33.091 0.400 1 204 30 30 SER H H 8.213 0.020 1 205 30 30 SER HA H 4.179 0.020 1 206 30 30 SER HB2 H 3.871 0.020 2 207 30 30 SER HB3 H 3.740 0.020 2 208 30 30 SER CA C 59.776 0.400 1 209 30 30 SER CB C 60.422 0.400 1 210 31 31 ARG H H 7.992 0.020 1 211 31 31 ARG HA H 4.652 0.020 1 212 31 31 ARG HB2 H 2.179 0.020 2 213 31 31 ARG HB3 H 1.638 0.020 2 214 31 31 ARG HD2 H 3.314 0.020 2 215 31 31 ARG HD3 H 3.314 0.020 2 216 31 31 ARG HE H 7.476 0.020 1 217 31 31 ARG HG2 H 1.720 0.020 2 218 31 31 ARG HG3 H 1.637 0.020 2 219 31 31 ARG CA C 51.611 0.400 1 220 31 31 ARG CB C 26.941 0.400 1 221 31 31 ARG CD C 40.625 0.400 1 222 31 31 ARG CG C 24.751 0.400 1 223 32 32 CYS H H 7.477 0.020 1 224 32 32 CYS HA H 4.167 0.020 1 225 32 32 CYS HB2 H 3.704 0.020 2 226 32 32 CYS HB3 H 2.949 0.020 2 227 32 32 CYS CA C 59.680 0.400 1 228 32 32 CYS CB C 36.982 0.400 1 stop_ save_