data_16707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of Lch-alpha peptide from two-component lantibiotic Lichenicidin VK21 ; _BMRB_accession_number 16707 _BMRB_flat_file_name bmr16707.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" 176 "13C chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16709 'Lch-beta 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 LchA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LchA $LchA 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_LchA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LchA _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 ; XIXLXXCAILXKPLGNNGYL CXVXKECMPSCN ; loop_ _Residue_seq_code _Residue_label 1 2KT 2 ILE 3 ABA 4 LEU 5 DHA 6 DBU 7 CYS 8 ALA 9 ILE 10 LEU 11 DAL 12 LYS 13 PRO 14 LEU 15 GLY 16 ASN 17 ASN 18 GLY 19 TYR 20 LEU 21 CYS 22 ABA 23 VAL 24 ABA 25 LYS 26 GLU 27 CYS 28 MET 29 PRO 30 SER 31 CYS 32 ASN 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 2KTN "Spatial Structure Of Lch-Alpha Peptide From Two-Component Lantibiotic System Lichenicidin Vk21" 96.88 32 100.00 100.00 8.88e-07 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 11 14:34:19 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 no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:45:56 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 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 '(2E)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code . _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:42:18 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 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 H1 ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB1 ? ? 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 $LchA '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 $LchA '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 $LchA 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 LchA _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 Q4 H 1.092 0.020 1 2 1 1 2KT C4 C 5.695 0.400 1 3 1 1 2KT C3 C 30.211 0.400 1 4 1 1 2KT H32 H 1.096 0.020 2 5 1 1 2KT H33 H 1.096 0.020 2 6 2 2 ILE H H 8.441 0.020 1 7 2 2 ILE HA H 4.245 0.020 1 8 2 2 ILE HB H 1.943 0.020 1 9 2 2 ILE HD1 H 0.957 0.020 1 10 2 2 ILE HG12 H 1.622 0.020 2 11 2 2 ILE HG13 H 1.263 0.020 2 12 2 2 ILE HG2 H 0.989 0.020 1 13 2 2 ILE CA C 58.776 0.400 1 14 2 2 ILE CB C 35.529 0.400 1 15 2 2 ILE CD1 C 9.712 0.400 1 16 2 2 ILE CG1 C 25.191 0.400 1 17 2 2 ILE CG2 C 14.641 0.400 1 18 3 3 ABA H H 8.286 0.020 1 19 3 3 ABA CA C 57.694 0.400 1 20 3 3 ABA HA H 4.714 0.020 1 21 3 3 ABA CB C 40.477 0.400 1 22 3 3 ABA HB H 3.714 0.020 1 23 3 3 ABA CG C 18.613 0.400 1 24 3 3 ABA QG H 1.316 0.020 1 25 4 4 LEU H H 7.803 0.020 1 26 4 4 LEU HA H 4.556 0.020 1 27 4 4 LEU HB2 H 1.811 0.020 2 28 4 4 LEU HB3 H 1.765 0.020 2 29 4 4 LEU HD1 H 0.903 0.020 2 30 4 4 LEU HD2 H 0.891 0.020 2 31 4 4 LEU HG H 1.616 0.020 1 32 4 4 LEU CA C 52.115 0.400 1 33 4 4 LEU CB C 37.742 0.400 1 34 4 4 LEU CD1 C 20.482 0.400 1 35 4 4 LEU CD2 C 21.991 0.400 1 36 4 4 LEU CG C 24.493 0.400 1 37 5 5 DHA H H 9.681 0.020 1 38 5 5 DHA CB C 105.150 0.400 1 39 5 5 DHA HB2 H 5.567 0.020 2 40 5 5 DHA HB3 H 5.987 0.020 2 41 6 6 DBU H H 10.158 0.020 1 42 6 6 DBU CB C 131.695 0.400 1 43 6 6 DBU HB H 6.659 0.020 1 44 6 6 DBU CG C 11.880 0.400 1 45 6 6 DBU QG H 1.882 0.020 1 46 7 7 CYS H H 8.060 0.020 1 47 7 7 CYS HA H 4.280 0.020 1 48 7 7 CYS HB2 H 3.183 0.020 2 49 7 7 CYS HB3 H 3.183 0.020 2 50 7 7 CYS CA C 55.603 0.400 1 51 7 7 CYS CB C 29.850 0.400 1 52 8 8 ALA H H 8.237 0.020 1 53 8 8 ALA HA H 4.218 0.020 1 54 8 8 ALA HB H 1.610 0.020 1 55 8 8 ALA CA C 51.722 0.400 1 56 8 8 ALA CB C 15.791 0.400 1 57 9 9 ILE H H 7.491 0.020 1 58 9 9 ILE HA H 4.140 0.020 1 59 9 9 ILE HB H 1.965 0.020 1 60 9 9 ILE HD1 H 0.884 0.020 1 61 9 9 ILE HG12 H 1.525 0.020 2 62 9 9 ILE HG13 H 1.271 0.020 2 63 9 9 ILE HG2 H 0.944 0.020 1 64 9 9 ILE CA C 59.148 0.400 1 65 9 9 ILE CB C 36.183 0.400 1 66 9 9 ILE CD1 C 10.279 0.400 1 67 9 9 ILE CG1 C 24.930 0.400 1 68 9 9 ILE CG2 C 14.729 0.400 1 69 10 10 LEU H H 7.744 0.020 1 70 10 10 LEU HA H 4.305 0.020 1 71 10 10 LEU HB2 H 1.753 0.020 2 72 10 10 LEU HB3 H 1.583 0.020 2 73 10 10 LEU HD1 H 0.952 0.020 2 74 10 10 LEU HD2 H 0.914 0.020 2 75 10 10 LEU HG H 1.778 0.020 1 76 10 10 LEU CA C 52.820 0.400 1 77 10 10 LEU CB C 40.022 0.400 1 78 10 10 LEU CD1 C 18.638 0.400 1 79 10 10 LEU CD2 C 20.278 0.400 1 80 10 10 LEU CG C 24.440 0.400 1 81 11 11 DAL H H 8.263 0.020 1 82 11 11 DAL CA C 54.545 0.400 1 83 11 11 DAL HA H 4.512 0.020 1 84 11 11 DAL CB C 32.683 0.400 1 85 11 11 DAL HB2 H 2.905 0.020 2 86 11 11 DAL HB3 H 2.905 0.020 2 87 12 12 LYS H H 8.199 0.020 1 88 12 12 LYS HA H 4.679 0.020 1 89 12 12 LYS HB2 H 1.906 0.020 2 90 12 12 LYS HB3 H 1.832 0.020 2 91 12 12 LYS HD2 H 1.715 0.020 2 92 12 12 LYS HD3 H 1.715 0.020 2 93 12 12 LYS HE2 H 3.011 0.020 2 94 12 12 LYS HE3 H 3.011 0.020 2 95 12 12 LYS HG2 H 1.528 0.020 2 96 12 12 LYS HG3 H 1.469 0.020 2 97 12 12 LYS HZ H 7.705 0.020 1 98 12 12 LYS CA C 50.752 0.400 1 99 12 12 LYS CB C 29.686 0.400 1 100 12 12 LYS CD C 26.605 0.400 1 101 12 12 LYS CE C 39.605 0.400 1 102 12 12 LYS CG C 22.129 0.400 1 103 13 13 PRO HA H 4.412 0.020 1 104 13 13 PRO HB2 H 2.190 0.020 2 105 13 13 PRO HB3 H 1.927 0.020 2 106 13 13 PRO HD2 H 3.770 0.020 2 107 13 13 PRO HD3 H 3.703 0.020 2 108 13 13 PRO HG2 H 2.092 0.020 2 109 13 13 PRO HG3 H 1.953 0.020 2 110 13 13 PRO CA C 61.529 0.400 1 111 13 13 PRO CB C 28.866 0.400 1 112 13 13 PRO CD C 47.496 0.400 1 113 13 13 PRO CG C 24.943 0.400 1 114 14 14 LEU H H 8.156 0.020 1 115 14 14 LEU HA H 4.289 0.020 1 116 14 14 LEU HB2 H 1.647 0.020 2 117 14 14 LEU HB3 H 1.749 0.020 2 118 14 14 LEU HD1 H 0.919 0.020 2 119 14 14 LEU HD2 H 0.924 0.020 2 120 14 14 LEU HG H 1.654 0.020 1 121 14 14 LEU CA C 52.804 0.400 1 122 14 14 LEU CB C 39.287 0.400 1 123 14 14 LEU CD1 C 22.252 0.400 1 124 14 14 LEU CD2 C 20.273 0.400 1 125 14 14 LEU CG C 24.523 0.400 1 126 15 15 GLY H H 8.321 0.020 1 127 15 15 GLY HA2 H 3.989 0.020 2 128 15 15 GLY HA3 H 3.886 0.020 2 129 15 15 GLY CA C 42.866 0.400 1 130 16 16 ASN H H 8.240 0.020 1 131 16 16 ASN HA H 4.777 0.020 1 132 16 16 ASN HB2 H 2.935 0.020 2 133 16 16 ASN HB3 H 2.689 0.020 2 134 16 16 ASN HD21 H 7.491 0.020 2 135 16 16 ASN HD22 H 6.971 0.020 2 136 16 16 ASN CA C 50.611 0.400 1 137 16 16 ASN CB C 36.453 0.400 1 138 17 17 ASN H H 8.274 0.020 1 139 17 17 ASN HA H 4.689 0.020 1 140 17 17 ASN HB2 H 2.929 0.020 2 141 17 17 ASN HB3 H 2.860 0.020 2 142 17 17 ASN HD21 H 7.638 0.020 2 143 17 17 ASN HD22 H 6.932 0.020 2 144 17 17 ASN CA C 50.863 0.400 1 145 17 17 ASN CB C 36.214 0.400 1 146 18 18 GLY H H 8.262 0.020 1 147 18 18 GLY HA2 H 3.946 0.020 2 148 18 18 GLY HA3 H 3.761 0.020 2 149 18 18 GLY CA C 42.723 0.400 1 150 19 19 TYR H H 7.971 0.020 1 151 19 19 TYR HA H 4.525 0.020 1 152 19 19 TYR HB2 H 2.921 0.020 2 153 19 19 TYR HB3 H 3.055 0.020 2 154 19 19 TYR HD1 H 7.094 0.020 1 155 19 19 TYR HD2 H 7.094 0.020 1 156 19 19 TYR HE1 H 6.714 0.020 1 157 19 19 TYR HE2 H 6.714 0.020 1 158 19 19 TYR CA C 55.641 0.400 1 159 19 19 TYR CB C 36.460 0.400 1 160 19 19 TYR CD1 C 129.993 0.400 1 161 19 19 TYR CE1 C 114.978 0.400 1 162 20 20 LEU H H 8.135 0.020 1 163 20 20 LEU HA H 4.422 0.020 1 164 20 20 LEU HB2 H 1.612 0.020 2 165 20 20 LEU HB3 H 1.612 0.020 2 166 20 20 LEU HD1 H 0.944 0.020 2 167 20 20 LEU HD2 H 0.902 0.020 2 168 20 20 LEU HG H 1.669 0.020 1 169 20 20 LEU CA C 51.631 0.400 1 170 20 20 LEU CB C 40.185 0.400 1 171 20 20 LEU CD1 C 20.563 0.400 1 172 20 20 LEU CD2 C 22.029 0.400 1 173 20 20 LEU CG C 24.568 0.400 1 174 21 21 CYS H H 8.268 0.020 1 175 21 21 CYS HA H 4.509 0.020 1 176 21 21 CYS HB2 H 3.221 0.020 2 177 21 21 CYS HB3 H 2.941 0.020 2 178 21 21 CYS CA C 53.757 0.400 1 179 21 21 CYS CB C 32.767 0.400 1 180 22 22 ABA H H 7.841 0.020 1 181 22 22 ABA CA C 58.486 0.400 1 182 22 22 ABA HA H 4.698 0.020 1 183 22 22 ABA CB C 45.062 0.400 1 184 22 22 ABA HB H 3.772 0.020 1 185 22 22 ABA CG C 19.896 0.400 1 186 22 22 ABA QG H 1.356 0.020 1 187 23 23 VAL H H 7.730 0.020 1 188 23 23 VAL HA H 4.475 0.020 1 189 23 23 VAL HB H 2.153 0.020 1 190 23 23 VAL HG1 H 0.951 0.020 2 191 23 23 VAL HG2 H 0.873 0.020 2 192 23 23 VAL CA C 58.907 0.400 1 193 23 23 VAL CB C 30.940 0.400 1 194 23 23 VAL CG1 C 22.252 0.400 1 195 23 23 VAL CG2 C 17.898 0.400 1 196 24 24 ABA H H 8.031 0.020 1 197 24 24 ABA CA C 57.159 0.400 1 198 24 24 ABA HA H 4.764 0.020 1 199 24 24 ABA CB C 43.956 0.400 1 200 24 24 ABA HB H 3.774 0.020 1 201 24 24 ABA CG C 19.411 0.400 1 202 24 24 ABA QG H 1.296 0.020 1 203 25 25 LYS H H 8.957 0.020 1 204 25 25 LYS HA H 4.413 0.020 1 205 25 25 LYS HB2 H 1.935 0.020 2 206 25 25 LYS HB3 H 1.834 0.020 2 207 25 25 LYS HD2 H 1.834 0.020 2 208 25 25 LYS HD3 H 1.729 0.020 2 209 25 25 LYS HE2 H 3.143 0.020 2 210 25 25 LYS HE3 H 3.074 0.020 2 211 25 25 LYS HG2 H 1.676 0.020 2 212 25 25 LYS HG3 H 1.676 0.020 2 213 25 25 LYS HZ H 7.653 0.020 1 214 25 25 LYS CA C 55.350 0.400 1 215 25 25 LYS CB C 30.345 0.400 1 216 25 25 LYS CD C 26.419 0.400 1 217 25 25 LYS CE C 39.556 0.400 1 218 25 25 LYS CG C 23.087 0.400 1 219 26 26 GLU H H 8.480 0.020 1 220 26 26 GLU HA H 4.091 0.020 1 221 26 26 GLU HB2 H 2.564 0.020 2 222 26 26 GLU HB3 H 2.564 0.020 2 223 26 26 GLU HG2 H 2.102 0.020 2 224 26 26 GLU HG3 H 2.102 0.020 2 225 26 26 GLU CA C 55.126 0.400 1 226 26 26 GLU CB C 30.347 0.400 1 227 26 26 GLU CG C 25.074 0.400 1 228 27 27 CYS H H 7.210 0.020 1 229 27 27 CYS HA H 4.752 0.020 1 230 27 27 CYS HB2 H 3.027 0.020 2 231 27 27 CYS HB3 H 3.002 0.020 2 232 27 27 CYS CA C 54.814 0.400 1 233 27 27 CYS CB C 38.462 0.400 1 234 28 28 MET H H 7.813 0.020 1 235 28 28 MET HA H 5.024 0.020 1 236 28 28 MET HB2 H 2.075 0.020 2 237 28 28 MET HB3 H 2.033 0.020 2 238 28 28 MET HE H 2.148 0.020 1 239 28 28 MET HG2 H 2.536 0.020 2 240 28 28 MET HG3 H 2.536 0.020 2 241 28 28 MET CA C 50.256 0.400 1 242 28 28 MET CB C 32.848 0.400 1 243 28 28 MET CE C 14.126 0.400 1 244 28 28 MET CG C 29.536 0.400 1 245 29 29 PRO HA H 4.381 0.020 1 246 29 29 PRO HB2 H 2.391 0.020 2 247 29 29 PRO HB3 H 1.992 0.020 2 248 29 29 PRO HD2 H 3.940 0.020 2 249 29 29 PRO HD3 H 3.834 0.020 2 250 29 29 PRO HG2 H 2.108 0.020 2 251 29 29 PRO HG3 H 2.108 0.020 2 252 29 29 PRO CA C 62.652 0.400 1 253 29 29 PRO CB C 29.202 0.400 1 254 29 29 PRO CD C 48.023 0.400 1 255 29 29 PRO CG C 24.548 0.400 1 256 30 30 SER H H 7.320 0.020 1 257 30 30 SER HA H 4.253 0.020 1 258 30 30 SER HB2 H 4.057 0.020 2 259 30 30 SER HB3 H 3.736 0.020 2 260 30 30 SER CA C 55.237 0.400 1 261 30 30 SER CB C 60.186 0.400 1 262 31 31 CYS H H 7.563 0.020 1 263 31 31 CYS HA H 4.182 0.020 1 264 31 31 CYS HB2 H 2.922 0.020 2 265 31 31 CYS HB3 H 2.862 0.020 2 266 31 31 CYS CA C 55.329 0.400 1 267 31 31 CYS CB C 31.679 0.400 1 268 32 32 ASN H H 8.401 0.020 1 269 32 32 ASN HA H 4.933 0.020 1 270 32 32 ASN HB2 H 2.823 0.020 2 271 32 32 ASN HB3 H 2.702 0.020 2 272 32 32 ASN HD21 H 7.527 0.020 2 273 32 32 ASN HD22 H 7.057 0.020 2 274 32 32 ASN CA C 49.538 0.400 1 275 32 32 ASN CB C 37.360 0.400 1 stop_ save_