data_15489 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of paenibacillin -- a novel lantibiotic with N-terminal acetylation ; _BMRB_accession_number 15489 _BMRB_flat_file_name bmr15489.str _Entry_type original _Submission_date 2007-09-25 _Accession_date 2007-09-25 _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 He Zengguo . . 2 Yuan Chunhua . . 3 Zhang Liwen . . 4 Yousef Ahmed E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 167 "13C chemical shifts" 114 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-05 update BMRB 'Modify the residue code ALAs to ALAS' 2008-10-22 update BMRB 'complete entry citation' 2008-07-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citiation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'N-terminal acetylation in paenibacillin, a novel lantibiotic' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18625234 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Zengguo . . 2 Yuan Chunhua . . 3 Zhang Liwen . . 4 Yousef Ahmed E. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS Letters' _Journal_volume 582 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2787 _Page_last 2792 _Year 2008 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Isoloation and identification of a Paenibacillus polymyxa Strain that coproduces a novel lantibiotic and polymyxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Zengguo . . 2 Duygu Kisla . . 3 Zhang Liwen . . 4 Yuan Chunhua . . 5 Kari Green-Church B. . 6 Yousef Ahmed E. . stop_ _Journal_abbreviation 'Applied and Environmental Microbiology' _Journal_name_full . _Journal_volume 73 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 168 _Page_last 178 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name paenibacillin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label paenibacillin $paenibacillin 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_paenibacillin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common paenibacillin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; XXIIKXXIKVXKAVXKXLXX IXXGXXXNXK ; loop_ _Residue_seq_code _Residue_label 1 AYA 2 DHAX 3 ILE 4 ILE 5 LYS 6 DHBX 7 DHBX 8 ILE 9 LYS 10 VAL 11 ALAS 12 LYS 13 ALA 14 VAL 15 ALAS 16 LYS 17 ABUX 18 LEU 19 ABUX 20 ALAS 21 ILE 22 ALAS 23 ABUX 24 GLY 25 ALAS 26 ALAS 27 DHAX 28 ASN 29 ALAS 30 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DHAX _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common alpha,beta-didehydroalaine _BMRB_code . _PDB_code DHAX _Standard_residue_derivative . _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_chem_comp_DHBX _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'alpha,beta-didehydrobutyric acid' _BMRB_code . _PDB_code DHBX _Standard_residue_derivative . _Molecular_mass 154.120 _Mol_paramagnetic . _Details . save_ save_chem_comp_ABUX _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'beta-methylalanine moiety of beta-methyllanthionine' _BMRB_code . _PDB_code ABUX _Standard_residue_derivative . _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_chem_comp_ALAS _Saveframe_category polymer_residue _Mol_type . _Name_common ALAS _BMRB_code . _PDB_code . _Standard_residue_derivative . _Molecular_mass . _Mol_paramagnetic no _Details . save_ save_chem_comp_AYA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-ACETYLALANINE _BMRB_code . _PDB_code AYA _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 20 18:42:56 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CM CM C N 0 . ? CT CT C N 0 . ? HA HA H N 0 . ? HB1 HB1 H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HM1 HM1 H N 0 . ? HM2 HM2 H N 0 . ? HM3 HM3 H N 0 . ? HN HN H N 0 . ? HXT HXT H N 0 . ? N N N N 0 . ? O O O N 0 . ? OT OT O N 0 . ? OXT OXT O N 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 CT ? ? SING N HN ? ? 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 ? ? DOUB CT OT ? ? SING CT CM ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $paenibacillin 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $paenibacillin 'purified from the natural source' . Saccharomyces cerevisiae . . 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 $paenibacillin 0.67 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $paenibacillin 2.89 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC-ROESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '"ionic strength" "< 0.1" mM.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . mM pH 4.5 . pH pressure 1 . atm temperature 293.9 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '"ionic strength" "< 0.1" mM.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . mM pH 4.5 . pH pressure 1 . atm temperature 287.3 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details '"ionic strength" "< 0.1" mM.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . mM pH 4.5 . pH pressure 1 . atm temperature 301.8 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name paenibacillin _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 AYA H H 8.36 0.01 1 2 1 1 AYA HA H 4.28 0.01 1 3 1 1 AYA HB H 1.40 0.01 1 4 1 1 AYA HM H 2.02 0.01 1 5 1 1 AYA C C 177.10 0.10 1 6 1 1 AYA CA C 52.80 0.05 1 7 1 1 AYA CB C 8.90 0.05 1 8 1 1 AYA CT C 176.60 0.10 1 9 1 1 AYA CM C 24.30 0.05 1 10 1 1 AYA N N 129.10 0.05 1 11 2 2 DHAX H H 9.76 0.01 1 12 2 2 DHAX HB1 H 5.66 0.01 1 13 2 2 DHAX HB2 H 5.55 0.01 1 14 2 2 DHAX C C 169.30 0.10 1 15 2 2 DHAX CA C 137.80 0.05 1 16 2 2 DHAX CB C 116.30 0.05 1 17 2 2 DHAX N N 125.06 0.05 1 18 3 3 ILE H H 8.08 0.01 1 19 3 3 ILE HA H 4.18 0.01 1 20 3 3 ILE HB H 1.89 0.01 1 21 3 3 ILE HD1 H 0.85 0.01 1 22 3 3 ILE HG12 H 1.18 0.01 1 23 3 3 ILE HG13 H 1.18 0.01 1 24 3 3 ILE HG2 H 0.90 0.01 1 25 3 3 ILE C C 175.90 0.10 1 26 3 3 ILE CA C 61.60 0.05 1 27 3 3 ILE CB C 38.50 0.05 1 28 3 3 ILE CD1 C 12.80 0.05 1 29 3 3 ILE CG2 C 17.60 0.05 1 30 3 3 ILE N N 119.40 0.05 1 31 4 4 ILE H H 8.17 0.01 1 32 4 4 ILE HA H 4.22 0.01 1 33 4 4 ILE HB H 1.85 0.01 1 34 4 4 ILE HD1 H 0.81 0.01 1 35 4 4 ILE HG12 H 1.16 0.01 2 36 4 4 ILE HG13 H 1.47 0.01 2 37 4 4 ILE HG2 H 0.83 0.01 1 38 4 4 ILE C C 176.20 0.10 1 39 4 4 ILE CA C 60.90 0.05 1 40 4 4 ILE CB C 38.30 0.05 1 41 4 4 ILE CD1 C 12.60 0.05 1 42 4 4 ILE CG1 C 27.40 0.05 1 43 4 4 ILE CG2 C 17.50 0.05 1 44 4 4 ILE N N 124.38 0.05 1 45 5 5 LYS H H 8.47 0.01 1 46 5 5 LYS HA H 4.41 0.01 1 47 5 5 LYS HB2 H 1.90 0.01 2 48 5 5 LYS HB3 H 1.82 0.01 2 49 5 5 LYS HD2 H 1.68 0.01 1 50 5 5 LYS HD3 H 1.68 0.01 1 51 5 5 LYS HE2 H 2.98 0.01 1 52 5 5 LYS HE3 H 2.98 0.01 1 53 5 5 LYS HG2 H 1.50 0.01 2 54 5 5 LYS HG3 H 1.42 0.01 2 55 5 5 LYS C C 176.30 0.10 1 56 5 5 LYS CA C 56.60 0.05 1 57 5 5 LYS CB C 33.20 0.05 1 58 5 5 LYS CD C 29.00 0.05 1 59 5 5 LYS CE C 41.90 0.05 1 60 5 5 LYS CG C 24.90 0.05 1 61 5 5 LYS N N 125.45 0.05 1 62 6 6 DHBX H H 9.73 0.01 1 63 6 6 DHBX HA H 6.70 0.01 1 64 6 6 DHBX HB H 1.81 0.01 1 65 6 6 DHBX HD11 H 169.00 0.10 1 66 6 6 DHBX HD12 H 130.40 0.05 1 67 6 6 DHBX HD13 H 136.90 0.05 1 68 6 6 DHBX HG12 H 15.40 0.05 1 69 6 6 DHBX HG13 H 122.09 0.05 1 70 7 7 DHBX H H 9.11 0.01 1 71 7 7 DHBX HB1 H 6.77 0.01 1 72 7 7 DHBX HG1 H 1.75 0.01 1 73 7 7 DHBX C C 168.90 0.10 1 74 7 7 DHBX CA C 130.30 0.05 1 75 7 7 DHBX CB C 137.90 0.05 1 76 7 7 DHBX CG1 C 15.40 0.05 1 77 7 7 DHBX N N 115.94 0.05 1 78 8 8 ILE H H 7.76 0.01 1 79 8 8 ILE HA H 4.18 0.01 1 80 8 8 ILE HB H 1.90 0.01 1 81 8 8 ILE HD1 H 0.85 0.01 1 82 8 8 ILE HG12 H 1.48 0.01 2 83 8 8 ILE HG13 H 1.19 0.01 2 84 8 8 ILE HG2 H 0.90 0.01 1 85 8 8 ILE CA C 61.60 0.05 1 86 8 8 ILE CB C 38.40 0.05 1 87 8 8 ILE CD1 C 12.80 0.05 1 88 8 8 ILE CG1 C 27.50 0.05 1 89 8 8 ILE CG2 C 17.60 0.05 1 90 8 8 ILE N N 118.17 0.05 1 91 9 9 LYS H H 8.27 0.01 1 92 9 9 LYS HA H 4.30 0.01 1 93 9 9 LYS HB2 H 1.78 0.01 1 94 9 9 LYS HB3 H 1.78 0.01 1 95 9 9 LYS HD2 H 1.63 0.01 1 96 9 9 LYS HD3 H 1.63 0.01 1 97 9 9 LYS HE2 H 2.98 0.01 1 98 9 9 LYS HE3 H 2.98 0.01 1 99 9 9 LYS HG2 H 1.45 0.01 2 100 9 9 LYS HG3 H 1.38 0.01 2 101 9 9 LYS C C 176.20 0.10 1 102 9 9 LYS CA C 56.30 0.05 1 103 9 9 LYS CB C 32.80 0.05 1 104 9 9 LYS CD C 28.90 0.05 1 105 9 9 LYS CE C 41.90 0.05 1 106 9 9 LYS CG C 25.00 0.05 1 107 9 9 LYS N N 123.46 0.05 1 108 10 10 VAL H H 7.98 0.01 1 109 10 10 VAL HA H 4.05 0.01 1 110 10 10 VAL HB H 2.09 0.01 1 111 10 10 VAL HG1 H 0.94 0.01 1 112 10 10 VAL HG2 H 0.94 0.01 1 113 10 10 VAL CA C 63.00 0.05 1 114 10 10 VAL CB C 32.50 0.05 1 115 10 10 VAL CG1 C 21.20 0.05 1 116 10 10 VAL CG2 C 21.20 0.05 1 117 10 10 VAL N N 120.78 0.05 1 118 11 11 ALAS H H 8.24 0.01 1 119 11 11 ALAS HA H 4.54 0.01 1 120 11 11 ALAS HB2 H 3.18 0.01 1 121 11 11 ALAS HB3 H 3.03 0.01 1 122 11 11 ALAS CA C 56.20 0.05 1 123 11 11 ALAS CB C 36.20 0.05 1 124 11 11 ALAS N N 121.01 0.05 1 125 11 11 ALAS C C 178.0 0.1 1 126 12 12 LYS H H 8.39 0.01 1 127 12 12 LYS HA H 4.18 0.01 1 128 12 12 LYS HB2 H 1.88 0.01 1 129 12 12 LYS HB3 H 1.88 0.01 1 130 12 12 LYS HD2 H 1.65 0.01 1 131 12 12 LYS HD3 H 1.65 0.01 1 132 12 12 LYS HE2 H 2.99 0.01 1 133 12 12 LYS HE3 H 2.99 0.01 1 134 12 12 LYS HG2 H 1.44 0.01 2 135 12 12 LYS HG3 H 1.34 0.01 2 136 12 12 LYS C C 176.30 0.10 1 137 12 12 LYS CA C 56.80 0.05 1 138 12 12 LYS CB C 31.50 0.05 1 139 12 12 LYS CD C 28.90 0.05 1 140 12 12 LYS CE C 41.90 0.05 1 141 12 12 LYS CG C 25.00 0.05 1 142 12 12 LYS N N 121.18 0.05 1 143 13 13 ALA H H 7.98 0.01 1 144 13 13 ALA HA H 4.26 0.01 1 145 13 13 ALA HB H 1.49 0.01 1 146 13 13 ALA C C 178.00 0.10 1 147 13 13 ALA CA C 54.50 0.05 1 148 13 13 ALA CB C 19.10 0.05 1 149 13 13 ALA N N 122.82 0.05 1 150 14 14 VAL H H 7.97 0.01 1 151 14 14 VAL HA H 4.06 0.01 1 152 14 14 VAL HB H 2.22 0.01 1 153 14 14 VAL HG1 H 0.95 0.01 1 154 14 14 VAL HG2 H 0.95 0.01 1 155 14 14 VAL C C 175.90 0.10 1 156 14 14 VAL CA C 63.00 0.05 1 157 14 14 VAL CB C 31.90 0.05 1 158 14 14 VAL CG1 C 21.20 0.05 1 159 14 14 VAL CG2 C 21.20 0.05 1 160 14 14 VAL N N 115.44 0.05 1 161 15 15 ALAS H H 7.91 0.01 1 162 15 15 ALAS HA H 4.55 0.01 1 163 15 15 ALAS HB2 H 3.08 0.01 1 164 15 15 ALAS HB3 H 3.08 0.01 1 165 15 15 ALAS C C 174.20 0.10 1 166 15 15 ALAS CA C 55.80 0.05 1 167 15 15 ALAS CB C 37.00 0.05 1 168 15 15 ALAS N N 119.62 0.05 1 169 16 16 LYS H H 7.94 0.01 1 170 16 16 LYS HA H 4.26 0.01 1 171 16 16 LYS HB2 H 1.82 0.01 1 172 16 16 LYS HB3 H 1.82 0.01 1 173 16 16 LYS HD2 H 1.68 0.01 1 174 16 16 LYS HD3 H 1.68 0.01 1 175 16 16 LYS HE2 H 2.97 0.01 1 176 16 16 LYS HE3 H 2.97 0.01 1 177 16 16 LYS HG2 H 1.46 0.01 2 178 16 16 LYS HG3 H 1.37 0.01 2 179 16 16 LYS CA C 57.20 0.05 1 180 16 16 LYS CB C 32.50 0.05 1 181 16 16 LYS CE C 41.90 0.05 1 182 16 16 LYS CG C 25.00 0.05 1 183 16 16 LYS N N 121.75 0.05 1 184 17 17 ABUX H H 8.68 0.01 1 185 17 17 ABUX HA H 4.94 0.01 1 186 17 17 ABUX HB H 3.59 0.01 1 187 17 17 ABUX HG1 H 1.34 0.01 1 188 17 17 ABUX C C 175.20 0.10 1 189 17 17 ABUX CA C 61.40 0.05 1 190 17 17 ABUX CB C 50.30 0.05 1 191 17 17 ABUX N N 116.96 0.05 1 192 18 18 LEU HA H 4.63 0.01 1 193 18 18 LEU HB2 H 1.83 0.01 2 194 18 18 LEU HB3 H 1.59 0.01 2 195 18 18 LEU HD1 H 0.97 0.01 2 196 18 18 LEU HD2 H 0.91 0.01 2 197 18 18 LEU HG H 1.50 0.01 1 198 18 18 LEU CA C 55.60 0.05 1 199 18 18 LEU CB C 40.60 0.05 1 200 18 18 LEU CD1 C 24.00 0.05 2 201 18 18 LEU CD2 C 25.00 0.05 2 202 18 18 LEU CG C 27.30 0.05 1 203 18 18 LEU N N 127.30 0.05 1 204 19 19 ABUX H H 9.37 0.01 1 205 19 19 ABUX HA H 4.80 0.01 1 206 19 19 ABUX HB H 3.48 0.01 1 207 19 19 ABUX HG1 H 1.41 0.01 1 208 19 19 ABUX C C 175.20 0.20 1 209 19 19 ABUX CA C 62.40 0.05 1 210 19 19 ABUX CB C 46.70 0.05 1 211 19 19 ABUX CG1 C 22.80 0.05 1 212 19 19 ABUX N N 121.36 0.05 1 213 20 20 ALAS H H 7.78 0.01 1 214 20 20 ALAS HA H 3.90 0.01 1 215 20 20 ALAS HB2 H 3.76 0.01 2 216 20 20 ALAS HB3 H 2.82 0.01 2 217 20 20 ALAS C C 175.10 0.10 1 218 20 20 ALAS CA C 59.50 0.05 1 219 20 20 ALAS CB C 39.70 0.05 1 220 20 20 ALAS N N 121.33 0.05 1 221 21 21 ILE H H 8.32 0.01 1 222 21 21 ILE HA H 4.40 0.01 1 223 21 21 ILE HB H 2.00 0.01 1 224 21 21 ILE HD1 H 0.87 0.01 1 225 21 21 ILE HG12 H 1.33 0.01 2 226 21 21 ILE HG13 H 1.08 0.01 2 227 21 21 ILE HG2 H 0.89 0.01 1 228 21 21 ILE C C 175.20 0.10 1 229 21 21 ILE CA C 60.80 0.05 1 230 21 21 ILE CB C 37.80 0.05 1 231 21 21 ILE CD1 C 13.50 0.05 1 232 21 21 ILE CG1 C 26.90 0.05 1 233 21 21 ILE CG2 C 17.90 0.05 1 234 21 21 ILE N N 117.07 0.05 1 235 22 22 ALAS H H 8.03 0.01 1 236 22 22 ALAS HA H 4.57 0.01 1 237 22 22 ALAS HB2 H 3.56 0.01 2 238 22 22 ALAS HB3 H 2.80 0.01 2 239 22 22 ALAS C C 175.00 0.10 1 240 22 22 ALAS CA C 54.60 0.05 1 241 22 22 ALAS CB C 40.80 0.05 1 242 22 22 ALAS N N 122.24 0.05 1 243 23 23 ABUX H H 8.55 0.01 1 244 23 23 ABUX HA H 4.86 0.01 2 245 23 23 ABUX HB H 3.48 0.01 2 246 23 23 ABUX HG1 H 1.34 0.01 1 247 23 23 ABUX CA C 61.00 0.05 1 248 23 23 ABUX CB C 49.60 0.05 1 249 23 23 ABUX CG1 C 22.70 0.05 1 250 23 23 ABUX N N 113.12 0.05 1 251 24 24 GLY H H 8.66 0.01 1 252 24 24 GLY HA2 H 4.16 0.01 2 253 24 24 GLY HA3 H 3.64 0.01 2 254 24 24 GLY CA C 46.30 0.05 1 255 24 24 GLY N N 113.18 0.05 1 256 25 25 ALAS H H 8.85 0.01 1 257 25 25 ALAS HA H 4.53 0.01 1 258 25 25 ALAS HB2 H 3.11 0.01 2 259 25 25 ALAS HB3 H 2.97 0.01 2 260 25 25 ALAS CA C 56.20 0.05 1 261 25 25 ALAS CB C 33.80 0.05 1 262 25 25 ALAS N N 126.25 0.05 1 263 26 26 ALAS H H 8.24 0.01 1 264 26 26 ALAS HA H 4.09 0.01 1 265 26 26 ALAS HB2 H 3.62 0.01 1 266 26 26 ALAS HB3 H 2.85 0.01 2 267 26 26 ALAS C C 173.30 0.10 2 268 26 26 ALAS CA C 57.30 0.05 1 269 26 26 ALAS CB C 37.00 0.05 1 270 26 26 ALAS N N 119.74 0.05 1 271 27 27 DHAX H H 9.11 0.01 1 272 27 27 DHAX HB1 H 5.96 0.01 2 273 27 27 DHAX HB2 H 5.68 0.01 2 274 27 27 DHAX C C 168.30 0.05 1 275 27 27 DHAX CA C 136.70 0.05 1 276 27 27 DHAX CB C 113.20 0.05 1 277 27 27 DHAX N N 123.00 0.05 1 278 28 28 ASN H H 8.84 0.01 1 279 28 28 ASN HA H 4.69 0.01 1 280 28 28 ASN HB2 H 2.95 0.01 2 281 28 28 ASN HB3 H 2.72 0.01 2 282 28 28 ASN HD21 H 7.60 0.01 1 283 28 28 ASN HD22 H 6.89 0.01 1 284 28 28 ASN CA C 53.40 0.05 1 285 28 28 ASN CB C 37.40 0.05 1 286 28 28 ASN CG C 177.90 0.10 1 287 28 28 ASN N N 117.18 0.05 1 288 28 28 ASN ND2 N 112.13 0.05 1 289 29 29 ALAS H H 8.29 0.01 1 290 29 29 ALAS HA H 4.53 0.01 1 291 29 29 ALAS HB2 H 3.17 0.01 2 292 29 29 ALAS HB3 H 2.95 0.01 2 293 29 29 ALAS C C 174.50 0.10 1 294 29 29 ALAS CA C 55.10 0.05 1 295 29 29 ALAS CB C 36.40 0.05 1 296 29 29 ALAS N N 118.22 0.05 1 297 30 30 LYS H H 8.51 0.01 1 298 30 30 LYS HA H 4.33 0.01 1 299 30 30 LYS HB2 H 1.91 0.01 2 300 30 30 LYS HB3 H 1.77 0.01 2 301 30 30 LYS HD2 H 1.66 0.01 1 302 30 30 LYS HD3 H 1.66 0.01 1 303 30 30 LYS HE2 H 2.96 0.01 1 304 30 30 LYS HE3 H 2.96 0.01 1 305 30 30 LYS HG2 H 1.42 0.01 1 306 30 30 LYS HG3 H 1.42 0.01 1 307 30 30 LYS CA C 56.40 0.05 1 308 30 30 LYS CB C 32.80 0.05 1 309 30 30 LYS CD C 29.10 0.05 1 310 30 30 LYS CG C 25.00 0.05 1 311 30 30 LYS N N 122.94 0.05 1 stop_ save_