data_7071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Beta 1H, 13C, and 15N Chemical Shift Assignments for the Bacterial Antitoxin Kis ; _BMRB_accession_number 7071 _BMRB_flat_file_name bmr7071.str _Entry_type original _Submission_date 2006-04-13 _Accession_date 2006-04-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and Beta 1H, 13C, and 15N Chemical Shift Assignments for the Bacterial Antitoxin Kis' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kamphuis Monique B. . 2 Boelens Rolf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 294 "13C chemical shifts" 241 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2007-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interactions between the toxin kid of the bacterial parD system and the antitoxins Kis and MazE ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17206710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kamphuis Monique B. . 2 Monti M. C. . 3 'van den Heuvel' R. H. . 4 Santos-Sierra S. . . 5 Folkers G. E. . 6 Lemonnier M. . . 7 Diaz-Orejas R. . . 8 Heck A. J. . 9 Boelens Rolf . . stop_ _Journal_abbreviation Proteins _Journal_volume 67 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 219 _Page_last 231 _Year 2007 _Details . loop_ _Keyword 'native macromolecular mass spectrometry' 'NMR spectroscopy' oligomerisation 'plasmid maintenance' 'protein-protein interactions' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Kis antitoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Kis antitoxin' $Kis_antitoxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Kis_antitoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Kis antitoxin' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GSMHTTRLKRVGGSVMLTVP PALLNALSLGTDNEVGMVID NGRLIVEPYRRPQYSLAELL AQCDPNAEISAEEREWLDAP ATGQEEI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 HIS 5 THR 6 THR 7 ARG 8 LEU 9 LYS 10 ARG 11 VAL 12 GLY 13 GLY 14 SER 15 VAL 16 MET 17 LEU 18 THR 19 VAL 20 PRO 21 PRO 22 ALA 23 LEU 24 LEU 25 ASN 26 ALA 27 LEU 28 SER 29 LEU 30 GLY 31 THR 32 ASP 33 ASN 34 GLU 35 VAL 36 GLY 37 MET 38 VAL 39 ILE 40 ASP 41 ASN 42 GLY 43 ARG 44 LEU 45 ILE 46 VAL 47 GLU 48 PRO 49 TYR 50 ARG 51 ARG 52 PRO 53 GLN 54 TYR 55 SER 56 LEU 57 ALA 58 GLU 59 LEU 60 LEU 61 ALA 62 GLN 63 CYS 64 ASP 65 PRO 66 ASN 67 ALA 68 GLU 69 ILE 70 SER 71 ALA 72 GLU 73 GLU 74 ARG 75 GLU 76 TRP 77 LEU 78 ASP 79 ALA 80 PRO 81 ALA 82 THR 83 GLY 84 GLN 85 GLU 86 GLU 87 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 DBJ BAA78897 "plasmid stable inheritance protein [Shigella flexneri 2b]" 97.70 85 100.00 100.00 6.86e-54 DBJ BAL45865 "stable plasmid inheritance protein I [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.70 85 100.00 100.00 6.86e-54 DBJ BAL48675 "stable inheritance regulatory protein PemI [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.70 85 100.00 100.00 6.86e-54 DBJ BAN28645 "stable plasmid inheritance protein I [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.70 85 100.00 100.00 6.86e-54 DBJ BAP10672 "putative programmed cell death antitoxin PemI [Salmonella enterica subsp. enterica serovar Typhimurium str. L-3553]" 82.76 72 100.00 100.00 2.39e-43 EMBL CAA29584 "unnamed protein product [Plasmid R1]" 97.70 85 100.00 100.00 6.86e-54 EMBL CAH64730 "plasmid stable inheritance protein [uncultured bacterium]" 97.70 85 100.00 100.00 6.86e-54 EMBL CAP07762 "PemI [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 EMBL CAQ87432 "Plasmid stable inheritance repressor protein [Escherichia coli UMN026]" 97.70 85 100.00 100.00 6.86e-54 EMBL CBG91767 "stable plasmid inheritance protein [Citrobacter rodentium ICC168]" 97.70 85 97.65 100.00 8.31e-53 GB AAA26069 "ORF2 [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 GB AAO49557 "PemI [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 GB AAQ97876 "PemI [Erwinia amylovora]" 97.70 85 97.65 100.00 8.31e-53 GB AAR05735 "PemI [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.70 85 100.00 100.00 6.86e-54 GB AAR25127 "PemI [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 REF NP_052993 "plasmid stable inheritance protein [Shigella flexneri 2b]" 97.70 85 100.00 100.00 6.86e-54 REF NP_862962 "hypothetical protein p165897_050 [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 REF NP_943201 "stable inheritance protein [Erwinia amylovora]" 97.70 85 97.65 100.00 8.31e-53 REF NP_957646 "hypothetical protein pC15-1a_101 [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 REF WP_000557618 "MULTISPECIES: antitoxin [Enterobacteriaceae]" 97.70 85 97.65 100.00 8.31e-53 SP P13975 "RecName: Full=Antitoxin PemI [Escherichia coli]" 97.70 85 100.00 100.00 6.86e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Plasmid $Kis_antitoxin 'E. coli' 562 Eubacteria . Escherichia coli ParD 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 $Kis_antitoxin 'recombinant technology' bacteria Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 100 mM PO4 (K) pH 5.8 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Kis_antitoxin 0.4 mM '[U-13C; U-15N]' 'PO4 (K)' 100 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _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_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HA(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)NH' _Sample_label $sample_1 save_ save_3D_HBA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_CBA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HA(CA)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HBA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 100 mM PO4 (K) pH 5.8 303 K ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.01 pH temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Kis antitoxin' _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 GLY HA2 H 3.978 0.005 1 2 1 1 GLY HA3 H 3.978 0.005 1 3 1 1 GLY CA C 45.261 0.02 1 4 2 2 SER H H 8.203 0.005 1 5 2 2 SER HA H 4.501 0.005 1 6 2 2 SER HB2 H 3.835 0.005 1 7 2 2 SER HB3 H 3.835 0.005 1 8 2 2 SER CA C 58.362 0.02 1 9 2 2 SER CB C 64.010 0.02 1 10 2 2 SER N N 115.763 0.02 1 11 3 3 MET H H 8.330 0.005 1 12 3 3 MET HA H 4.655 0.005 1 13 3 3 MET HB2 H 1.936 0.005 1 14 3 3 MET HB3 H 1.936 0.005 1 15 3 3 MET C C 173.795 0.02 1 16 3 3 MET CA C 55.519 0.02 1 17 3 3 MET CB C 33.998 0.02 1 18 3 3 MET N N 122.121 0.02 1 19 4 4 HIS H H 8.687 0.005 1 20 4 4 HIS HA H 4.764 0.005 1 21 4 4 HIS HB2 H 3.015 0.005 2 22 4 4 HIS HB3 H 3.124 0.005 2 23 4 4 HIS C C 175.608 0.02 1 24 4 4 HIS CA C 55.791 0.02 1 25 4 4 HIS CB C 31.848 0.02 1 26 4 4 HIS N N 123.668 0.02 1 27 5 5 THR H H 8.381 0.005 1 28 5 5 THR HA H 5.474 0.005 1 29 5 5 THR HB H 3.945 0.005 1 30 5 5 THR C C 174.575 0.02 1 31 5 5 THR CA C 59.913 0.02 1 32 5 5 THR CB C 71.277 0.02 1 33 5 5 THR N N 115.099 0.02 1 34 6 6 THR H H 8.640 0.005 1 35 6 6 THR C C 174.311 0.02 1 36 6 6 THR CA C 60.693 0.02 1 37 6 6 THR CB C 69.320 0.02 1 38 6 6 THR N N 116.125 0.02 1 39 7 7 ARG H H 8.074 0.005 1 40 7 7 ARG HA H 5.146 0.005 1 41 7 7 ARG HB2 H 1.695 0.005 2 42 7 7 ARG HB3 H 1.633 0.005 2 43 7 7 ARG C C 171.460 0.02 1 44 7 7 ARG CA C 54.102 0.02 1 45 7 7 ARG CB C 32.733 0.02 1 46 7 7 ARG N N 120.743 0.02 1 47 8 8 LEU H H 8.345 0.005 1 48 8 8 LEU HA H 4.295 0.005 1 49 8 8 LEU HB2 H 1.707 0.005 2 50 8 8 LEU HB3 H 1.183 0.005 2 51 8 8 LEU C C 177.038 0.02 1 52 8 8 LEU CA C 55.762 0.02 1 53 8 8 LEU CB C 41.655 0.02 1 54 8 8 LEU N N 123.928 0.02 1 55 9 9 LYS H H 8.555 0.005 1 56 9 9 LYS HA H 4.677 0.005 1 57 9 9 LYS HB2 H 1.650 0.005 2 58 9 9 LYS HB3 H 1.531 0.005 2 59 9 9 LYS C C 175.990 0.02 1 60 9 9 LYS CA C 54.693 0.02 1 61 9 9 LYS CB C 36.260 0.02 1 62 9 9 LYS N N 121.211 0.02 1 63 10 10 ARG H H 8.683 0.005 1 64 10 10 ARG HA H 4.884 0.005 1 65 10 10 ARG HB2 H 1.775 0.005 2 66 10 10 ARG HB3 H 1.634 0.005 2 67 10 10 ARG C C 174.688 0.02 1 68 10 10 ARG CA C 55.609 0.02 1 69 10 10 ARG CB C 30.349 0.02 1 70 10 10 ARG N N 124.391 0.02 1 71 11 11 VAL H H 8.670 0.005 1 72 11 11 VAL HA H 4.134 0.005 1 73 11 11 VAL HB H 1.860 0.005 1 74 11 11 VAL C C 175.877 0.02 1 75 11 11 VAL CA C 61.708 0.02 1 76 11 11 VAL CB C 33.852 0.02 1 77 11 11 VAL N N 128.539 0.02 1 78 12 12 GLY H H 9.053 0.005 1 79 12 12 GLY HA2 H 3.732 0.005 2 80 12 12 GLY HA3 H 3.891 0.005 2 81 12 12 GLY C C 176.575 0.02 1 82 12 12 GLY CA C 47.146 0.02 1 83 12 12 GLY N N 118.130 0.02 1 84 13 13 GLY H H 8.654 0.005 1 85 13 13 GLY HA2 H 3.956 0.005 1 86 13 13 GLY HA3 H 3.956 0.005 1 87 13 13 GLY C C 175.273 0.02 1 88 13 13 GLY CA C 45.439 0.02 1 89 13 13 GLY N N 111.660 0.02 1 90 14 14 SER H H 7.822 0.005 1 91 14 14 SER HA H 4.701 0.005 1 92 14 14 SER HB2 H 3.749 0.005 1 93 14 14 SER HB3 H 3.749 0.005 1 94 14 14 SER C C 174.311 0.02 1 95 14 14 SER CA C 57.820 0.02 1 96 14 14 SER CB C 66.178 0.02 1 97 14 14 SER N N 116.725 0.02 1 98 15 15 VAL H H 8.871 0.005 1 99 15 15 VAL HA H 4.459 0.005 1 100 15 15 VAL HB H 1.925 0.005 1 101 15 15 VAL C C 171.538 0.02 1 102 15 15 VAL CA C 62.598 0.02 1 103 15 15 VAL CB C 32.022 0.02 1 104 15 15 VAL N N 124.913 0.02 1 105 16 16 MET H H 9.105 0.005 1 106 16 16 MET HA H 5.430 0.005 1 107 16 16 MET HB2 H 1.772 0.005 1 108 16 16 MET HB3 H 1.772 0.005 1 109 16 16 MET C C 174.462 0.02 1 110 16 16 MET CA C 53.673 0.02 1 111 16 16 MET CB C 37.936 0.02 1 112 16 16 MET N N 122.790 0.02 1 113 17 17 LEU H H 8.914 0.005 1 114 17 17 LEU HA H 4.611 0.005 1 115 17 17 LEU HB2 H 1.576 0.005 2 116 17 17 LEU HB3 H 1.139 0.005 2 117 17 17 LEU C C 174.764 0.02 1 118 17 17 LEU CA C 53.257 0.02 1 119 17 17 LEU CB C 45.546 0.02 1 120 17 17 LEU N N 121.162 0.02 1 121 18 18 THR H H 8.515 0.005 1 122 18 18 THR HA H 4.524 0.005 1 123 18 18 THR HB H 3.989 0.005 1 124 18 18 THR C C 175.236 0.02 1 125 18 18 THR CA C 63.090 0.02 1 126 18 18 THR CB C 69.161 0.02 1 127 18 18 THR N N 123.497 0.02 1 128 19 19 VAL H H 8.492 0.005 1 129 19 19 VAL HA H 4.242 0.005 1 130 19 19 VAL HB H 1.940 0.005 1 131 19 19 VAL C C 173.613 0.02 1 132 19 19 VAL CA C 59.173 0.02 1 133 19 19 VAL CB C 32.565 0.02 1 134 19 19 VAL N N 128.115 0.02 1 135 21 21 PRO HA H 4.120 0.005 1 136 21 21 PRO HB2 H 2.373 0.005 1 137 21 21 PRO HB3 H 2.373 0.005 1 138 21 21 PRO CA C 65.656 0.02 1 139 21 21 PRO CB C 31.840 0.02 1 140 22 22 ALA H H 8.638 0.005 1 141 22 22 ALA HA H 4.109 0.005 1 142 22 22 ALA HB H 1.346 0.005 1 143 22 22 ALA C C 177.782 0.02 1 144 22 22 ALA CA C 55.291 0.02 1 145 22 22 ALA CB C 18.740 0.02 1 146 22 22 ALA N N 117.037 0.02 1 147 23 23 LEU H H 7.145 0.005 1 148 23 23 LEU HA H 4.147 0.005 1 149 23 23 LEU HB2 H 1.528 0.005 2 150 23 23 LEU HB3 H 1.170 0.005 2 151 23 23 LEU C C 180.762 0.02 1 152 23 23 LEU CA C 56.681 0.02 1 153 23 23 LEU CB C 40.601 0.02 1 154 23 23 LEU N N 115.252 0.02 1 155 24 24 LEU H H 7.505 0.005 1 156 24 24 LEU HA H 3.697 0.005 1 157 24 24 LEU HB2 H 1.635 0.005 1 158 24 24 LEU HB3 H 1.635 0.005 1 159 24 24 LEU C C 177.707 0.02 1 160 24 24 LEU CA C 58.228 0.02 1 161 24 24 LEU CB C 41.141 0.02 1 162 24 24 LEU N N 118.706 0.02 1 163 25 25 ASN H H 8.310 0.005 1 164 25 25 ASN HA H 4.452 0.005 1 165 25 25 ASN HB2 H 2.760 0.005 1 166 25 25 ASN HB3 H 2.760 0.005 1 167 25 25 ASN C C 179.744 0.02 1 168 25 25 ASN CA C 55.790 0.02 1 169 25 25 ASN CB C 38.154 0.02 1 170 25 25 ASN N N 115.067 0.02 1 171 26 26 ALA H H 7.309 0.005 1 172 26 26 ALA HA H 4.201 0.005 1 173 26 26 ALA HB H 1.493 0.005 1 174 26 26 ALA C C 177.858 0.02 1 175 26 26 ALA CA C 54.155 0.02 1 176 26 26 ALA CB C 18.996 0.02 1 177 26 26 ALA N N 121.513 0.02 1 178 27 27 LEU H H 7.269 0.005 1 179 27 27 LEU HA H 4.321 0.005 1 180 27 27 LEU HB2 H 1.439 0.005 2 181 27 27 LEU HB3 H 1.646 0.005 2 182 27 27 LEU C C 178.555 0.02 1 183 27 27 LEU CA C 54.150 0.02 1 184 27 27 LEU CB C 43.436 0.02 1 185 27 27 LEU N N 116.432 0.02 1 186 28 28 SER H H 7.876 0.005 1 187 28 28 SER HA H 4.115 0.005 1 188 28 28 SER HB2 H 3.885 0.005 1 189 28 28 SER HB3 H 3.885 0.005 1 190 28 28 SER C C 175.745 0.02 1 191 28 28 SER CA C 58.309 0.02 1 192 28 28 SER CB C 61.892 0.02 1 193 28 28 SER N N 114.345 0.02 1 194 29 29 LEU H H 8.030 0.005 1 195 29 29 LEU HA H 4.474 0.005 1 196 29 29 LEU HB2 H 1.570 0.005 1 197 29 29 LEU HB3 H 1.570 0.005 1 198 29 29 LEU C C 174.160 0.02 1 199 29 29 LEU CA C 53.715 0.02 1 200 29 29 LEU CB C 44.852 0.02 1 201 29 29 LEU N N 119.443 0.02 1 202 30 30 GLY H H 8.216 0.005 1 203 30 30 GLY HA2 H 4.158 0.005 2 204 30 30 GLY HA3 H 3.885 0.005 2 205 30 30 GLY C C 176.933 0.02 1 206 30 30 GLY CA C 44.648 0.02 1 207 30 30 GLY N N 108.234 0.02 1 208 31 31 THR H H 8.276 0.005 1 209 31 31 THR HB H 4.125 0.005 1 210 31 31 THR C C 173.726 0.02 1 211 31 31 THR CA C 64.183 0.02 1 212 31 31 THR CB C 68.940 0.02 1 213 31 31 THR N N 112.553 0.02 1 214 32 32 ASP H H 8.126 0.005 1 215 32 32 ASP HA H 4.649 0.005 1 216 32 32 ASP HB2 H 2.850 0.005 2 217 32 32 ASP HB3 H 2.793 0.005 2 218 32 32 ASP C C 174.406 0.02 1 219 32 32 ASP CA C 55.096 0.02 1 220 32 32 ASP CB C 40.896 0.02 1 221 32 32 ASP N N 118.538 0.02 1 222 33 33 ASN H H 7.855 0.005 1 223 33 33 ASN HA H 4.611 0.005 1 224 33 33 ASN HB2 H 2.831 0.005 1 225 33 33 ASN HB3 H 2.831 0.005 1 226 33 33 ASN C C 175.915 0.02 1 227 33 33 ASN CA C 54.182 0.02 1 228 33 33 ASN CB C 39.930 0.02 1 229 33 33 ASN N N 115.861 0.02 1 230 34 34 GLU H H 8.543 0.005 1 231 34 34 GLU HA H 4.916 0.005 1 232 34 34 GLU HB2 H 2.104 0.005 2 233 34 34 GLU HB3 H 2.034 0.005 2 234 34 34 GLU C C 174.292 0.02 1 235 34 34 GLU CA C 56.476 0.02 1 236 34 34 GLU CB C 31.820 0.02 1 237 34 34 GLU N N 120.240 0.02 1 238 35 35 VAL H H 8.936 0.005 1 239 35 35 VAL HA H 4.971 0.005 1 240 35 35 VAL HB H 2.001 0.005 1 241 35 35 VAL C C 176.405 0.02 1 242 35 35 VAL CA C 58.856 0.02 1 243 35 35 VAL CB C 35.071 0.02 1 244 35 35 VAL N N 115.880 0.02 1 245 36 36 GLY H H 9.049 0.005 1 246 36 36 GLY HA2 H 3.770 0.005 2 247 36 36 GLY HA3 H 5.004 0.005 2 248 36 36 GLY C C 173.972 0.02 1 249 36 36 GLY CA C 43.867 0.02 1 250 36 36 GLY N N 108.013 0.02 1 251 37 37 MET H H 8.733 0.005 1 252 37 37 MET HA H 5.757 0.005 1 253 37 37 MET HB2 H 1.736 0.005 2 254 37 37 MET HB3 H 1.828 0.005 2 255 37 37 MET C C 173.293 0.02 1 256 37 37 MET CA C 54.507 0.02 1 257 37 37 MET CB C 38.191 0.02 1 258 37 37 MET N N 119.745 0.02 1 259 38 38 VAL H H 8.516 0.005 1 260 38 38 VAL HA H 4.622 0.005 1 261 38 38 VAL HB H 2.121 0.005 1 262 38 38 VAL C C 174.670 0.02 1 263 38 38 VAL CA C 59.809 0.02 1 264 38 38 VAL CB C 36.519 0.02 1 265 38 38 VAL N N 117.669 0.02 1 266 39 39 ILE H H 8.339 0.005 1 267 39 39 ILE HA H 5.091 0.005 1 268 39 39 ILE HB H 1.815 0.005 1 269 39 39 ILE C C 173.681 0.02 1 270 39 39 ILE CA C 58.820 0.02 1 271 39 39 ILE CB C 37.699 0.02 1 272 39 39 ILE N N 121.605 0.02 1 273 40 40 ASP H H 8.869 0.005 1 274 40 40 ASP HA H 4.774 0.005 1 275 40 40 ASP HB2 H 2.591 0.005 2 276 40 40 ASP C C 176.066 0.02 1 277 40 40 ASP CA C 53.546 0.02 1 278 40 40 ASP CB C 44.494 0.02 1 279 40 40 ASP N N 126.768 0.02 1 280 41 41 ASN H H 9.346 0.005 1 281 41 41 ASN HA H 4.284 0.005 1 282 41 41 ASN HB2 H 2.548 0.005 2 283 41 41 ASN HB3 H 2.995 0.005 2 284 41 41 ASN C C 176.028 0.02 1 285 41 41 ASN CA C 54.182 0.02 1 286 41 41 ASN CB C 37.712 0.02 1 287 41 41 ASN N N 126.136 0.02 1 288 42 42 GLY H H 8.283 0.005 1 289 42 42 GLY HA2 H 3.541 0.005 2 290 42 42 GLY HA3 H 4.044 0.005 2 291 42 42 GLY C C 175.330 0.02 1 292 42 42 GLY CA C 46.063 0.02 1 293 42 42 GLY N N 103.090 0.02 1 294 43 43 ARG H H 7.470 0.005 1 295 43 43 ARG HA H 4.797 0.005 1 296 43 43 ARG HB2 H 1.809 0.005 2 297 43 43 ARG HB3 H 1.621 0.005 2 298 43 43 ARG C C 172.896 0.02 1 299 43 43 ARG CA C 54.186 0.02 1 300 43 43 ARG CB C 32.177 0.02 1 301 43 43 ARG N N 116.124 0.02 1 302 44 44 LEU H H 8.815 0.005 1 303 44 44 LEU HA H 4.852 0.005 1 304 44 44 LEU HB2 H 1.799 0.005 2 305 44 44 LEU HB3 H 1.161 0.005 2 306 44 44 LEU C C 173.877 0.02 1 307 44 44 LEU CA C 53.953 0.02 1 308 44 44 LEU CB C 43.976 0.02 1 309 44 44 LEU N N 123.045 0.02 1 310 45 45 ILE H H 9.242 0.005 1 311 45 45 ILE HA H 4.732 0.005 1 312 45 45 ILE HB H 1.950 0.005 1 313 45 45 ILE C C 173.831 0.02 1 314 45 45 ILE CA C 60.207 0.02 1 315 45 45 ILE CB C 37.657 0.02 1 316 45 45 ILE N N 127.365 0.02 1 317 46 46 VAL H H 9.384 0.005 1 318 46 46 VAL HA H 4.961 0.005 1 319 46 46 VAL HB H 2.165 0.005 1 320 46 46 VAL C C 175.613 0.02 1 321 46 46 VAL CA C 60.715 0.02 1 322 46 46 VAL CB C 33.195 0.02 1 323 46 46 VAL N N 128.334 0.02 1 324 47 47 GLU H H 9.009 0.005 1 325 47 47 GLU HA H 5.139 0.005 1 326 47 47 GLU HB2 H 2.029 0.005 2 327 47 47 GLU HB3 H 1.960 0.005 2 328 47 47 GLU C C 174.556 0.02 1 329 47 47 GLU CA C 52.527 0.02 1 330 47 47 GLU CB C 32.778 0.02 1 331 47 47 GLU N N 125.443 0.02 1 332 48 48 PRO HA H 4.426 0.005 1 333 48 48 PRO CA C 63.685 0.02 1 334 48 48 PRO CB C 32.200 0.02 1 335 49 49 TYR H H 8.239 0.005 1 336 49 49 TYR HA H 4.666 0.005 1 337 49 49 TYR HB2 H 2.690 0.005 1 338 49 49 TYR HB3 H 2.690 0.005 1 339 49 49 TYR C C 175.405 0.02 1 340 49 49 TYR CA C 57.495 0.02 1 341 49 49 TYR CB C 39.399 0.02 1 342 49 49 TYR N N 125.071 0.02 1 343 50 50 ARG H H 8.093 0.005 1 344 50 50 ARG HA H 4.251 0.005 1 345 50 50 ARG HB2 H 1.591 0.005 1 346 50 50 ARG HB3 H 1.591 0.005 1 347 50 50 ARG C C 174.632 0.02 1 348 50 50 ARG CA C 54.766 0.02 1 349 50 50 ARG CB C 30.756 0.02 1 350 50 50 ARG N N 126.324 0.02 1 351 51 51 ARG H H 8.145 0.005 1 352 51 51 ARG HA H 4.288 0.005 1 353 51 51 ARG HB2 H 1.742 0.005 2 354 51 51 ARG HB3 H 1.643 0.005 2 355 51 51 ARG C C 174.707 0.02 1 356 51 51 ARG CA C 54.333 0.02 1 357 51 51 ARG CB C 30.208 0.02 1 358 51 51 ARG N N 124.026 0.02 1 359 52 52 PRO HA H 4.283 0.005 1 360 52 52 PRO HB2 H 1.637 0.005 2 361 52 52 PRO HB3 H 2.157 0.005 2 362 52 52 PRO CA C 63.156 0.02 1 363 52 52 PRO CB C 31.980 0.02 1 364 53 53 GLN H H 8.299 0.005 1 365 53 53 GLN HA H 4.160 0.005 1 366 53 53 GLN HB2 H 1.878 0.005 1 367 53 53 GLN HB3 H 1.878 0.005 1 368 53 53 GLN C C 176.499 0.02 1 369 53 53 GLN CA C 55.980 0.02 1 370 53 53 GLN CB C 29.319 0.02 1 371 53 53 GLN N N 120.119 0.02 1 372 54 54 TYR H H 7.939 0.005 1 373 54 54 TYR HA H 4.645 0.005 1 374 54 54 TYR HB2 H 2.826 0.005 2 375 54 54 TYR HB3 H 2.721 0.005 2 376 54 54 TYR C C 175.594 0.02 1 377 54 54 TYR CA C 57.445 0.02 1 378 54 54 TYR CB C 39.160 0.02 1 379 54 54 TYR N N 120.304 0.02 1 380 55 55 SER H H 8.434 0.005 1 381 55 55 SER HA H 4.502 0.005 1 382 55 55 SER HB2 H 4.415 0.005 1 383 55 55 SER HB3 H 4.415 0.005 1 384 55 55 SER C C 175.801 0.02 1 385 55 55 SER CA C 57.679 0.02 1 386 55 55 SER CB C 64.301 0.02 1 387 55 55 SER N N 117.430 0.02 1 388 56 56 LEU H H 8.341 0.005 1 389 56 56 LEU HA H 4.160 0.005 1 390 56 56 LEU HB2 H 1.616 0.005 1 391 56 56 LEU HB3 H 1.616 0.005 1 392 56 56 LEU C C 174.666 0.02 1 393 56 56 LEU CA C 56.938 0.02 1 394 56 56 LEU CB C 41.655 0.02 1 395 56 56 LEU N N 123.928 0.02 1 396 57 57 ALA H H 8.164 0.005 1 397 57 57 ALA HA H 4.076 0.005 1 398 57 57 ALA HB H 1.352 0.005 1 399 57 57 ALA C C 177.972 0.02 1 400 57 57 ALA CA C 54.249 0.02 1 401 57 57 ALA CB C 18.514 0.02 1 402 57 57 ALA N N 121.408 0.02 1 403 58 58 GLU H H 7.924 0.005 1 404 58 58 GLU HA H 4.160 0.005 1 405 58 58 GLU HB2 H 1.901 0.005 2 406 58 58 GLU C C 179.480 0.02 1 407 58 58 GLU CA C 57.903 0.02 1 408 58 58 GLU CB C 29.960 0.02 1 409 58 58 GLU N N 118.266 0.02 1 410 59 59 LEU H H 7.976 0.005 1 411 59 59 LEU C C 177.725 0.02 1 412 59 59 LEU CA C 56.707 0.02 1 413 59 59 LEU CB C 42.085 0.02 1 414 59 59 LEU N N 121.365 0.02 1 415 60 60 LEU H H 8.074 0.005 1 416 60 60 LEU HA H 4.199 0.005 1 417 60 60 LEU HB2 H 1.672 0.005 2 418 60 60 LEU HB3 H 1.524 0.005 2 419 60 60 LEU CA C 56.085 0.02 1 420 60 60 LEU CB C 41.956 0.02 1 421 60 60 LEU N N 120.743 0.02 1 422 61 61 ALA H H 7.750 0.005 1 423 61 61 ALA HA H 4.230 0.005 1 424 61 61 ALA HB H 1.393 0.005 1 425 61 61 ALA C C 177.971 0.02 1 426 61 61 ALA CA C 52.973 0.02 1 427 61 61 ALA CB C 19.048 0.02 1 428 61 61 ALA N N 122.203 0.02 1 429 62 62 GLN H H 7.879 0.005 1 430 62 62 GLN HA H 4.260 0.005 1 431 62 62 GLN HB2 H 1.985 0.005 1 432 62 62 GLN HB3 H 1.985 0.005 1 433 62 62 GLN C C 177.990 0.02 1 434 62 62 GLN CA C 56.011 0.02 1 435 62 62 GLN CB C 29.225 0.02 1 436 62 62 GLN N N 117.426 0.02 1 437 63 63 CYS H H 8.024 0.005 1 438 63 63 CYS HA H 4.448 0.005 1 439 63 63 CYS HB2 H 2.886 0.005 1 440 63 63 CYS HB3 H 2.886 0.005 1 441 63 63 CYS C C 175.952 0.02 1 442 63 63 CYS CA C 58.473 0.02 1 443 63 63 CYS CB C 28.011 0.02 1 444 63 63 CYS N N 118.936 0.02 1 445 64 64 ASP H H 8.315 0.005 1 446 64 64 ASP HA H 4.911 0.005 1 447 64 64 ASP HB2 H 2.574 0.005 2 448 64 64 ASP HB3 H 2.797 0.005 2 449 64 64 ASP C C 173.838 0.02 1 450 64 64 ASP CA C 51.921 0.02 1 451 64 64 ASP CB C 41.606 0.02 1 452 64 64 ASP N N 123.694 0.02 1 453 65 65 PRO HA H 4.367 0.005 1 454 65 65 PRO HB2 H 1.918 0.005 2 455 65 65 PRO HB3 H 2.277 0.005 2 456 65 65 PRO CA C 63.867 0.02 1 457 65 65 PRO CB C 32.081 0.02 1 458 66 66 ASN H H 8.438 0.005 1 459 66 66 ASN HA H 4.683 0.005 1 460 66 66 ASN HB2 H 2.725 0.005 2 461 66 66 ASN HB3 H 2.838 0.005 2 462 66 66 ASN C C 177.197 0.02 1 463 66 66 ASN CA C 53.420 0.02 1 464 66 66 ASN CB C 38.919 0.02 1 465 66 66 ASN N N 116.824 0.02 1 466 67 67 ALA H H 7.729 0.005 1 467 67 67 ALA HA H 4.242 0.005 1 468 67 67 ALA HB H 1.406 0.005 1 469 67 67 ALA C C 175.085 0.02 1 470 67 67 ALA CA C 52.974 0.02 1 471 67 67 ALA CB C 19.545 0.02 1 472 67 67 ALA N N 123.524 0.02 1 473 68 68 GLU H H 8.215 0.005 1 474 68 68 GLU HA H 4.257 0.005 1 475 68 68 GLU HB2 H 1.910 0.005 2 476 68 68 GLU HB3 H 2.011 0.005 2 477 68 68 GLU C C 177.555 0.02 1 478 68 68 GLU CA C 56.505 0.02 1 479 68 68 GLU CB C 30.251 0.02 1 480 68 68 GLU N N 119.900 0.02 1 481 69 69 ILE H H 8.022 0.005 1 482 69 69 ILE HA H 4.174 0.005 1 483 69 69 ILE HB H 1.827 0.005 1 484 69 69 ILE C C 176.443 0.02 1 485 69 69 ILE CA C 61.084 0.02 1 486 69 69 ILE CB C 38.953 0.02 1 487 69 69 ILE N N 121.827 0.02 1 488 70 70 SER H H 8.397 0.005 1 489 70 70 SER HA H 4.414 0.005 1 490 70 70 SER HB2 H 3.864 0.005 2 491 70 70 SER HB3 H 3.948 0.005 2 492 70 70 SER C C 176.216 0.02 1 493 70 70 SER CA C 58.212 0.02 1 494 70 70 SER CB C 64.305 0.02 1 495 70 70 SER N N 120.567 0.02 1 496 71 71 ALA H H 8.435 0.005 1 497 71 71 ALA HA H 4.197 0.005 1 498 71 71 ALA HB H 1.391 0.005 1 499 71 71 ALA C C 174.570 0.02 1 500 71 71 ALA CA C 53.420 0.02 1 501 71 71 ALA CB C 19.008 0.02 1 502 71 71 ALA N N 125.885 0.02 1 503 72 72 GLU H H 8.349 0.005 1 504 72 72 GLU HA H 4.156 0.005 1 505 72 72 GLU C C 178.480 0.02 1 506 72 72 GLU CA C 57.519 0.02 1 507 72 72 GLU CB C 29.894 0.02 1 508 72 72 GLU N N 118.736 0.02 1 509 73 73 GLU H H 8.074 0.005 1 510 73 73 GLU HA H 4.156 0.005 1 511 73 73 GLU CA C 57.083 0.02 1 512 73 73 GLU CB C 29.918 0.02 1 513 73 73 GLU N N 120.743 0.02 1 514 74 74 ARG H H 8.074 0.005 1 515 74 74 ARG HA H 4.114 0.005 1 516 74 74 ARG HB2 H 1.697 0.005 1 517 74 74 ARG HB3 H 1.697 0.005 1 518 74 74 ARG CA C 56.996 0.02 1 519 74 74 ARG CB C 30.853 0.02 1 520 74 74 ARG N N 120.743 0.02 1 521 75 75 GLU H H 8.139 0.005 1 522 75 75 GLU HA H 4.159 0.005 1 523 75 75 GLU HB2 H 1.910 0.005 1 524 75 75 GLU HB3 H 1.910 0.005 1 525 75 75 GLU C C 176.518 0.02 1 526 75 75 GLU CA C 57.146 0.02 1 527 75 75 GLU CB C 29.887 0.02 1 528 75 75 GLU N N 120.449 0.02 1 529 76 76 TRP H H 7.928 0.005 1 530 76 76 TRP HA H 4.626 0.005 1 531 76 76 TRP HB2 H 3.221 0.005 2 532 76 76 TRP HB3 H 3.294 0.005 2 533 76 76 TRP C C 176.499 0.02 1 534 76 76 TRP CA C 57.229 0.02 1 535 76 76 TRP CB C 29.565 0.02 1 536 76 76 TRP N N 120.858 0.02 1 537 77 77 LEU H H 7.857 0.005 1 538 77 77 LEU HA H 4.212 0.005 1 539 77 77 LEU HB2 H 1.492 0.005 1 540 77 77 LEU HB3 H 1.492 0.005 1 541 77 77 LEU C C 176.216 0.02 1 542 77 77 LEU CA C 55.321 0.02 1 543 77 77 LEU CB C 42.759 0.02 1 544 77 77 LEU N N 122.850 0.02 1 545 78 78 ASP H H 8.012 0.005 1 546 78 78 ASP HA H 4.520 0.005 1 547 78 78 ASP HB2 H 2.507 0.005 2 548 78 78 ASP HB3 H 2.656 0.005 2 549 78 78 ASP C C 176.820 0.02 1 550 78 78 ASP CA C 54.102 0.02 1 551 78 78 ASP CB C 41.158 0.02 1 552 78 78 ASP N N 120.389 0.02 1 553 79 79 ALA H H 7.893 0.005 1 554 79 79 ALA HA H 4.499 0.005 1 555 79 79 ALA HB H 1.295 0.005 1 556 79 79 ALA C C 175.330 0.02 1 557 79 79 ALA CA C 50.537 0.02 1 558 79 79 ALA CB C 18.407 0.02 1 559 79 79 ALA N N 124.878 0.02 1 560 80 80 PRO HA H 4.362 0.005 1 561 80 80 PRO HB2 H 1.857 0.005 2 562 80 80 PRO HB3 H 2.226 0.005 2 563 80 80 PRO CA C 63.018 0.02 1 564 80 80 PRO CB C 31.994 0.02 1 565 81 81 ALA H H 8.351 0.005 1 566 81 81 ALA HA H 4.340 0.005 1 567 81 81 ALA HB H 1.368 0.005 1 568 81 81 ALA C C 176.745 0.02 1 569 81 81 ALA CA C 52.407 0.02 1 570 81 81 ALA CB C 18.986 0.02 1 571 81 81 ALA N N 124.497 0.02 1 572 82 82 THR H H 8.139 0.005 1 573 82 82 THR HA H 4.314 0.005 1 574 82 82 THR HB H 4.215 0.005 1 575 82 82 THR C C 178.065 0.02 1 576 82 82 THR CA C 61.951 0.02 1 577 82 82 THR CB C 70.088 0.02 1 578 82 82 THR N N 112.936 0.02 1 579 83 83 GLY H H 8.443 0.005 1 580 83 83 GLY HA2 H 3.935 0.005 2 581 83 83 GLY HA3 H 3.972 0.005 2 582 83 83 GLY C C 175.349 0.02 1 583 83 83 GLY CA C 45.439 0.02 1 584 83 83 GLY N N 111.229 0.02 1 585 84 84 GLN H H 8.203 0.005 1 586 84 84 GLN HA H 4.340 0.005 1 587 84 84 GLN HB2 H 1.941 0.005 2 588 84 84 GLN HB3 H 2.107 0.005 2 589 84 84 GLN C C 174.150 0.02 1 590 84 84 GLN CA C 55.699 0.02 1 591 84 84 GLN CB C 29.672 0.02 1 592 84 84 GLN N N 119.768 0.02 1 593 85 85 GLU H H 8.496 0.005 1 594 85 85 GLU HA H 4.257 0.005 1 595 85 85 GLU HB2 H 1.904 0.005 2 596 85 85 GLU HB3 H 2.023 0.005 2 597 85 85 GLU C C 175.820 0.02 1 598 85 85 GLU CA C 56.753 0.02 1 599 85 85 GLU CB C 30.309 0.02 1 600 85 85 GLU N N 121.960 0.02 1 601 86 86 GLU H H 8.366 0.005 1 602 86 86 GLU HA H 4.314 0.005 1 603 86 86 GLU HB2 H 1.904 0.005 2 604 86 86 GLU HB3 H 2.024 0.005 2 605 86 86 GLU C C 176.235 0.02 1 606 86 86 GLU CA C 56.532 0.02 1 607 86 86 GLU CB C 30.294 0.02 1 608 86 86 GLU N N 122.563 0.02 1 609 87 87 ILE H H 7.678 0.005 1 610 87 87 ILE HA H 4.055 0.005 1 611 87 87 ILE HB H 1.792 0.005 1 612 87 87 ILE C C 175.349 0.02 1 613 87 87 ILE CA C 62.852 0.02 1 614 87 87 ILE CB C 39.643 0.02 1 615 87 87 ILE N N 126.424 0.02 1 stop_ save_