data_5847 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N chemical shifts for Sda ; _BMRB_accession_number 5847 _BMRB_flat_file_name bmr5847.str _Entry_type original _Submission_date 2003-06-26 _Accession_date 2003-06-26 _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 Rowland Susan L. . 2 Maciejewski Mark W. . 3 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 293 "13C chemical shifts" 201 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-11-21 update author 'chemical shifts added' 2003-09-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and mechanism of action of Sda, an inhibitor of the histidine kinases that regulate initiation of sporulation in Bacillus subtilis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15023339 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rowland Susan L . 2 Burkholder William F . 3 Cunningham K A . 4 Maciejewski Mark W . 5 Grossman Alan D . 6 King Glenn F . stop_ _Journal_abbreviation 'Mol. Cell.' _Journal_volume 13 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 689 _Page_last 701 _Year 2004 _Details . loop_ _Keyword Sda KinA antikinase 'histidine kinase' 'sporulation phosphorelay' stop_ save_ ################################## # Molecular system description # ################################## save_system_Sda _Saveframe_category molecular_system _Mol_system_name Sda _Abbreviation_common Sda _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sda $Sda stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'histidine kinase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sda _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sda _Abbreviation_common Sda _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; MRKLSDELLIESYFKATEMN LNRDFIELIENEIKRRSLGH IISVSS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 LYS 4 LEU 5 SER 6 ASP 7 GLU 8 LEU 9 LEU 10 ILE 11 GLU 12 SER 13 TYR 14 PHE 15 LYS 16 ALA 17 THR 18 GLU 19 MET 20 ASN 21 LEU 22 ASN 23 ARG 24 ASP 25 PHE 26 ILE 27 GLU 28 LEU 29 ILE 30 GLU 31 ASN 32 GLU 33 ILE 34 LYS 35 ARG 36 ARG 37 SER 38 LEU 39 GLY 40 HIS 41 ILE 42 ILE 43 SER 44 VAL 45 SER 46 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-21 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 1PV0 "Structure Of The Sda Antikinase" 100.00 46 100.00 100.00 1.78e-22 PDB 3FYR "Crystal Structure Of The Sporulation Histidine Kinase Inhibitor Sda From Bacillus Subtilis" 97.83 48 97.78 97.78 1.41e-20 DBJ BAI86094 "hypothetical protein BSNT_09015 [Bacillus subtilis subsp. natto BEST195]" 100.00 46 100.00 100.00 1.78e-22 DBJ GAK78421 "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis Miyagi-4]" 100.00 46 100.00 100.00 1.78e-22 EMBL CAE01463 "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis subsp. subtilis str. 168]" 100.00 52 100.00 100.00 1.53e-22 EMBL CCU59089 "hypothetical protein BSUBE1_2458 [Bacillus subtilis E1]" 100.00 46 100.00 100.00 1.78e-22 GB ADM38587 "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis subsp. spizizenii str. W23]" 100.00 46 100.00 100.00 1.78e-22 GB ADP33164 "check point factor coupling initiation of sporulation and replication initiation [Bacillus atrophaeus 1942]" 100.00 46 97.83 97.83 1.52e-21 GB ADV93314 "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis BSn5]" 100.00 46 100.00 100.00 1.78e-22 GB AEP87448 "sporulation inhibitor Sda [Bacillus subtilis subsp. spizizenii TU-B-10]" 100.00 46 100.00 100.00 1.78e-22 GB AEP91604 "sporulation inhibitor Sda [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 46 100.00 100.00 1.78e-22 REF WP_003226124 "MULTISPECIES: sporulation protein [Bacillales]" 100.00 46 100.00 100.00 1.78e-22 REF WP_003325380 "MULTISPECIES: sporulation protein [Bacillus subtilis group]" 100.00 46 97.83 97.83 1.52e-21 REF WP_010886571 "sporulation protein [Bacillus subtilis]" 100.00 52 100.00 100.00 1.53e-22 REF YP_003866896 "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis subsp. spizizenii str. W23]" 100.00 46 100.00 100.00 1.78e-22 REF YP_003974095 "check point factor coupling initiation of sporulation and replication initiation [Bacillus atrophaeus 1942]" 100.00 46 97.83 97.83 1.52e-21 SP Q7WY62 "RecName: Full=Sporulation inhibitor sda; AltName: Full=Histidine kinase KinA inhibitor [Bacillus subtilis subsp. subtilis str. " 100.00 52 100.00 100.00 1.53e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Sda 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis sda 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 _Details $Sda 'recombinant technology' . . . . . ; Protein was expressed as a GST fusion from plasmid pSLR65 in E. coli strain BL21(lambda DE3). Sda was liberated from GST fusion by thrombin cleavage ; 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 $Sda 1.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version 1.0 loop_ _Task 'NMR data processing' stop_ _Details ; NMRpipe was used with an in-house script generator (see http://sbtools.uchc.edu/nmr/pipe_generator/) ; save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'Spectral analysis' 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HC(CO)NH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH-TOCSY' _Sample_label . save_ save_3D_C(CO)NH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _Sample_label . save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label . save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_DQF-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_3D_15N-separated_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY-HSQC' _Sample_label . save_ save_3D_13C-separated_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY-HSQC' _Sample_label . save_ save_3D_15N-separated_TOCSY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_H2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.85 0.1 na temperature 298 0.5 K 'ionic strength' 0.125 0.01 M stop_ save_ save_cond_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.85 0.1 na temperature 298 0.5 K 'ionic strength' 0.125 0.01 mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_Sda_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HC(CO)NH-TOCSY' '3D C(CO)NH-TOCSY' '3D HNCO' '3D HNHA' '3D HNHB' '3D HCCH-COSY' '2D 1H-1H TOCSY' '2D 1H-1H DQF-COSY' '3D 15N-separated NOESY-HSQC' '3D 13C-separated NOESY-HSQC' '3D 15N-separated TOCSY-HSQC' stop_ loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $cond_H2O _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Sda _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 MET CA C 57.2 0.3 1 2 . 1 MET HA H 4.26 0.02 1 3 . 1 MET CB C 32.3 0.3 1 4 . 1 MET HB2 H 2.02 0.02 2 5 . 1 MET HB3 H 2.05 0.02 2 6 . 1 MET CG C 32.8 0.3 1 7 . 1 MET HG2 H 2.50 0.02 2 8 . 1 MET HG3 H 2.59 0.02 2 9 . 1 MET HE H 1.92 0.02 1 10 . 2 ARG N N 115.8 0.2 1 11 . 2 ARG H H 7.67 0.02 1 12 . 2 ARG CA C 57.7 0.3 1 13 . 2 ARG HA H 4.07 0.02 1 14 . 2 ARG CB C 30.3 0.3 1 15 . 2 ARG HB2 H 1.83 0.02 1 16 . 2 ARG HB3 H 1.83 0.02 1 17 . 2 ARG CG C 27.8 0.3 1 18 . 2 ARG HG2 H 1.71 0.02 1 19 . 2 ARG HG3 H 1.71 0.02 1 20 . 2 ARG CD C 43.5 0.3 1 21 . 2 ARG HD2 H 3.20 0.02 1 22 . 2 ARG HD3 H 3.20 0.02 1 23 . 3 LYS N N 116.8 0.2 1 24 . 3 LYS H H 7.90 0.02 1 25 . 3 LYS CA C 56.2 0.3 1 26 . 3 LYS HA H 4.24 0.02 1 27 . 3 LYS CB C 32.8 0.3 1 28 . 3 LYS HB2 H 1.80 0.02 2 29 . 3 LYS HB3 H 1.96 0.02 2 30 . 3 LYS CG C 25.2 0.3 1 31 . 3 LYS HG2 H 1.46 0.02 1 32 . 3 LYS HG3 H 1.46 0.02 1 33 . 3 LYS HD2 H 1.69 0.02 1 34 . 3 LYS HD3 H 1.69 0.02 1 35 . 3 LYS HE2 H 2.98 0.02 1 36 . 3 LYS HE3 H 2.98 0.02 1 37 . 3 LYS C C 177.0 0.3 1 38 . 4 LEU N N 119.7 0.2 1 39 . 4 LEU H H 7.28 0.02 1 40 . 4 LEU CA C 54.7 0.3 1 41 . 4 LEU HA H 4.42 0.02 1 42 . 4 LEU CB C 43.0 0.3 1 43 . 4 LEU HB2 H 1.56 0.02 2 44 . 4 LEU HB3 H 1.77 0.02 2 45 . 4 LEU CG C 27.3 0.3 1 46 . 4 LEU HG H 1.83 0.02 1 47 . 4 LEU CD1 C 23.7 0.3 1 48 . 4 LEU CD2 C 23.7 0.3 1 49 . 4 LEU HD1 H 0.87 0.02 1 50 . 4 LEU HD2 H 0.87 0.02 1 51 . 4 LEU C C 177.9 0.3 1 52 . 5 SER N N 120.4 0.2 1 53 . 5 SER H H 8.56 0.02 1 54 . 5 SER CA C 57.6 0.3 1 55 . 5 SER HA H 4.46 0.02 1 56 . 5 SER CB C 64.4 0.3 1 57 . 5 SER HB2 H 4.17 0.02 2 58 . 5 SER HB3 H 4.41 0.02 2 59 . 5 SER C C 174.1 0.3 1 60 . 6 ASP N N 122.8 0.2 1 61 . 6 ASP H H 9.06 0.02 1 62 . 6 ASP CA C 58.2 0.3 1 63 . 6 ASP HA H 4.07 0.02 1 64 . 6 ASP CB C 40.2 0.3 1 65 . 6 ASP HB2 H 2.68 0.02 1 66 . 6 ASP HB3 H 2.56 0.02 1 67 . 6 ASP C C 177.7 0.3 1 68 . 7 GLU N N 116.3 0.2 1 69 . 7 GLU H H 8.86 0.02 1 70 . 7 GLU CA C 60.4 0.3 1 71 . 7 GLU HA H 3.96 0.02 1 72 . 7 GLU CB C 29.1 0.3 1 73 . 7 GLU HB2 H 2.00 0.02 2 74 . 7 GLU HB3 H 2.10 0.02 2 75 . 7 GLU CG C 36.9 0.3 1 76 . 7 GLU HG2 H 2.35 0.02 1 77 . 7 GLU HG3 H 2.35 0.02 1 78 . 7 GLU C C 179.3 0.3 1 79 . 8 LEU N N 120.7 0.2 1 80 . 8 LEU H H 7.84 0.02 1 81 . 8 LEU CA C 57.1 0.3 1 82 . 8 LEU HA H 4.34 0.02 1 83 . 8 LEU CB C 41.9 0.3 1 84 . 8 LEU HB2 H 1.83 0.02 1 85 . 8 LEU HB3 H 1.62 0.02 1 86 . 8 LEU CG C 27.8 0.3 1 87 . 8 LEU HG H 1.66 0.02 1 88 . 8 LEU HD1 H 1.04 0.02 2 89 . 8 LEU HD2 H 0.99 0.02 2 90 . 8 LEU CD1 C 24.7 0.3 1 91 . 8 LEU CD2 C 24.7 0.3 1 92 . 8 LEU C C 180.4 0.3 1 93 . 9 LEU N N 125.0 0.2 1 94 . 9 LEU H H 8.71 0.02 1 95 . 9 LEU CA C 58.4 0.3 1 96 . 9 LEU HA H 3.97 0.02 1 97 . 9 LEU CB C 42.1 0.3 1 98 . 9 LEU HB2 H 1.55 0.02 2 99 . 9 LEU HB3 H 2.00 0.02 2 100 . 9 LEU CG C 26.5 0.3 1 101 . 9 LEU HG H 1.45 0.02 1 102 . 9 LEU HD1 H 0.95 0.02 1 103 . 9 LEU HD2 H 0.77 0.02 1 104 . 9 LEU CD1 C 24.7 0.3 1 105 . 9 LEU CD2 C 26.7 0.3 1 106 . 9 LEU C C 178.1 0.3 1 107 . 10 ILE N N 118.7 0.2 1 108 . 10 ILE H H 8.16 0.02 1 109 . 10 ILE CA C 64.8 0.3 1 110 . 10 ILE HA H 3.46 0.02 1 111 . 10 ILE CB C 37.5 0.3 1 112 . 10 ILE HB H 1.99 0.02 1 113 . 10 ILE HG2 H 1.00 0.02 1 114 . 10 ILE CG2 C 18.1 0.3 1 115 . 10 ILE CG1 C 29.0 0.3 1 116 . 10 ILE HG12 H 1.15 0.02 2 117 . 10 ILE HG13 H 1.66 0.02 2 118 . 10 ILE HD1 H 0.79 0.02 1 119 . 10 ILE CD1 C 12.4 0.3 1 120 . 10 ILE C C 177.7 0.3 1 121 . 11 GLU N N 118.7 0.2 1 122 . 11 GLU H H 8.11 0.02 1 123 . 11 GLU CA C 59.8 0.3 1 124 . 11 GLU HA H 4.28 0.02 1 125 . 11 GLU CB C 30.3 0.3 1 126 . 11 GLU HB2 H 2.17 0.02 2 127 . 11 GLU HB3 H 2.29 0.02 2 128 . 11 GLU CG C 36.5 0.3 1 129 . 11 GLU HG2 H 2.45 0.02 1 130 . 11 GLU HG3 H 2.45 0.02 1 131 . 11 GLU C C 179.7 0.3 1 132 . 12 SER N N 114.6 0.2 1 133 . 12 SER H H 8.36 0.02 1 134 . 12 SER CA C 62.7 0.3 1 135 . 12 SER HA H 4.13 0.02 1 136 . 12 SER CB C 62.7 0.3 1 137 . 12 SER HB2 H 4.04 0.02 1 138 . 12 SER HB3 H 4.04 0.02 1 139 . 12 SER C C 175.2 0.3 1 140 . 13 TYR N N 123.1 0.2 1 141 . 13 TYR H H 8.09 0.02 1 142 . 13 TYR CA C 62.2 0.3 1 143 . 13 TYR HA H 3.93 0.02 1 144 . 13 TYR CB C 37.9 0.3 1 145 . 13 TYR HB2 H 2.91 0.02 1 146 . 13 TYR HB3 H 3.05 0.02 1 147 . 13 TYR HD1 H 6.26 0.02 1 148 . 13 TYR HD2 H 6.26 0.02 1 149 . 13 TYR HE1 H 6.61 0.02 1 150 . 13 TYR HE2 H 6.61 0.02 1 151 . 13 TYR C C 177.6 0.3 1 152 . 14 PHE N N 119.0 0.2 1 153 . 14 PHE H H 8.06 0.02 1 154 . 14 PHE CA C 61.6 0.3 1 155 . 14 PHE HA H 4.22 0.02 1 156 . 14 PHE CB C 38.1 0.3 1 157 . 14 PHE HB2 H 3.09 0.02 1 158 . 14 PHE HB3 H 3.32 0.02 1 159 . 14 PHE HD1 H 7.46 0.02 1 160 . 14 PHE HD2 H 7.46 0.02 1 161 . 14 PHE HE1 H 7.42 0.02 1 162 . 14 PHE HE2 H 7.42 0.02 1 163 . 14 PHE HZ H 7.42 0.02 1 164 . 14 PHE C C 179.0 0.3 1 165 . 15 LYS N N 120.1 0.2 1 166 . 15 LYS H H 8.52 0.02 1 167 . 15 LYS CA C 58.8 0.3 1 168 . 15 LYS HA H 4.20 0.02 1 169 . 15 LYS CB C 32.3 0.3 1 170 . 15 LYS HB2 H 1.81 0.02 2 171 . 15 LYS HB3 H 1.87 0.02 2 172 . 15 LYS CG C 25.2 0.3 1 173 . 15 LYS HG2 H 1.56 0.02 2 174 . 15 LYS HG3 H 1.64 0.02 2 175 . 15 LYS CD C 28.8 0.3 1 176 . 15 LYS HD2 H 1.70 0.02 1 177 . 15 LYS HD3 H 1.70 0.02 1 178 . 15 LYS CE C 42.0 0.3 1 179 . 15 LYS HE2 H 2.99 0.02 1 180 . 15 LYS HE3 H 2.99 0.02 1 181 . 15 LYS C C 178.2 0.3 1 182 . 16 ALA N N 120.8 0.2 1 183 . 16 ALA H H 8.52 0.02 1 184 . 16 ALA CA C 55.2 0.3 1 185 . 16 ALA HA H 3.99 0.02 1 186 . 16 ALA HB H 1.41 0.02 1 187 . 16 ALA CB C 19.1 0.3 1 188 . 16 ALA C C 179.5 0.3 1 189 . 17 THR N N 110.6 0.2 1 190 . 17 THR H H 7.83 0.02 1 191 . 17 THR CA C 65.5 0.3 1 192 . 17 THR HA H 3.98 0.02 1 193 . 17 THR CB C 68.9 0.3 1 194 . 17 THR HB H 4.13 0.02 1 195 . 17 THR HG2 H 1.03 0.02 1 196 . 17 THR CG2 C 21.5 0.3 1 197 . 17 THR C C 178.3 0.3 1 198 . 18 GLU N N 124.8 0.2 1 199 . 18 GLU H H 8.12 0.02 1 200 . 18 GLU CA C 59.2 0.3 1 201 . 18 GLU HA H 4.07 0.02 1 202 . 18 GLU CB C 29.7 0.3 1 203 . 18 GLU HB2 H 2.17 0.02 2 204 . 18 GLU HB3 H 2.25 0.02 2 205 . 18 GLU CG C 36.2 0.3 1 206 . 18 GLU HG2 H 2.28 0.02 2 207 . 18 GLU HG3 H 2.39 0.02 2 208 . 18 GLU C C 178.1 0.3 1 209 . 19 MET N N 114.3 0.2 1 210 . 19 MET H H 7.82 0.02 1 211 . 19 MET CA C 55.5 0.3 1 212 . 19 MET HA H 4.42 0.02 1 213 . 19 MET CB C 32.9 0.3 1 214 . 19 MET HB2 H 2.04 0.02 2 215 . 19 MET HB3 H 2.22 0.02 2 216 . 19 MET CG C 32.5 0.3 1 217 . 19 MET HG2 H 2.70 0.02 1 218 . 19 MET HG3 H 2.70 0.02 1 219 . 19 MET HE H 2.04 0.02 1 220 . 19 MET CE C 17.1 0.3 1 221 . 19 MET C C 175.1 0.3 1 222 . 20 ASN N N 116.0 0.2 1 223 . 20 ASN H H 7.91 0.02 1 224 . 20 ASN CA C 54.1 0.3 1 225 . 20 ASN HA H 4.41 0.02 1 226 . 20 ASN CB C 37.0 0.3 1 227 . 20 ASN HB2 H 2.70 0.02 2 228 . 20 ASN HB3 H 3.11 0.02 2 229 . 20 ASN CG C 178.3 0.3 1 230 . 20 ASN ND2 N 112.3 0.2 1 231 . 20 ASN HD21 H 6.81 0.02 2 232 . 20 ASN HD22 H 7.53 0.02 2 233 . 20 ASN C C 175.3 0.3 1 234 . 21 LEU N N 116.8 0.2 1 235 . 21 LEU H H 7.74 0.02 1 236 . 21 LEU CA C 55.2 0.3 1 237 . 21 LEU HA H 4.26 0.02 1 238 . 21 LEU CB C 42.0 0.3 1 239 . 21 LEU HB2 H 1.62 0.02 1 240 . 21 LEU HB3 H 1.62 0.02 1 241 . 21 LEU CG C 27.6 0.3 1 242 . 21 LEU HG H 1.88 0.02 1 243 . 21 LEU HD1 H 0.86 0.02 2 244 . 21 LEU HD2 H 0.80 0.02 2 245 . 21 LEU CD1 C 25.2 0.3 2 246 . 21 LEU CD2 C 23.0 0.3 2 247 . 21 LEU C C 175.4 0.3 1 248 . 22 ASN N N 117.0 0.2 1 249 . 22 ASN H H 8.32 0.02 1 250 . 22 ASN CA C 54.6 0.3 1 251 . 22 ASN HA H 4.41 0.02 1 252 . 22 ASN CB C 40.3 0.3 1 253 . 22 ASN HB2 H 2.68 0.02 2 254 . 22 ASN HB3 H 3.00 0.02 2 255 . 22 ASN CG C 176.1 0.3 1 256 . 22 ASN ND2 N 113.6 0.2 1 257 . 22 ASN HD21 H 7.08 0.02 2 258 . 22 ASN HD22 H 7.96 0.02 2 259 . 22 ASN C C 176.6 0.3 1 260 . 23 ARG N N 124.8 0.2 1 261 . 23 ARG H H 8.91 0.02 1 262 . 23 ARG CA C 58.8 0.3 1 263 . 23 ARG HA H 3.98 0.02 1 264 . 23 ARG CB C 29.4 0.3 1 265 . 23 ARG HB2 H 1.96 0.02 2 266 . 23 ARG HB3 H 2.02 0.02 2 267 . 23 ARG CG C 26.4 0.3 1 268 . 23 ARG HG2 H 1.77 0.02 2 269 . 23 ARG HG3 H 1.83 0.02 2 270 . 23 ARG CD C 42.5 0.3 1 271 . 23 ARG HD2 H 3.26 0.02 1 272 . 23 ARG HD3 H 3.26 0.02 1 273 . 23 ARG NE N 105.8 0.2 1 274 . 23 ARG HE H 7.31 0.02 1 275 . 23 ARG CZ C 159.9 0.3 1 276 . 23 ARG C C 177.2 0.3 1 277 . 24 ASP N N 118.7 0.2 1 278 . 24 ASP H H 8.67 0.02 1 279 . 24 ASP CA C 57.4 0.3 1 280 . 24 ASP HA H 4.40 0.02 1 281 . 24 ASP CB C 39.8 0.3 1 282 . 24 ASP HB2 H 2.56 0.02 2 283 . 24 ASP HB3 H 2.66 0.02 2 284 . 24 ASP C C 178.5 0.3 1 285 . 25 PHE N N 119.9 0.2 1 286 . 25 PHE H H 7.84 0.02 1 287 . 25 PHE CA C 60.3 0.3 1 288 . 25 PHE HA H 4.42 0.02 1 289 . 25 PHE CB C 39.6 0.3 1 290 . 25 PHE HB2 H 3.26 0.02 1 291 . 25 PHE HB3 H 3.14 0.02 1 292 . 25 PHE HD1 H 7.17 0.02 1 293 . 25 PHE HD2 H 7.17 0.02 1 294 . 25 PHE HE1 H 7.45 0.02 1 295 . 25 PHE HE2 H 7.45 0.02 1 296 . 25 PHE HZ H 7.17 0.02 1 297 . 25 PHE C C 177.2 0.3 1 298 . 26 ILE N N 118.7 0.2 1 299 . 26 ILE H H 7.88 0.02 1 300 . 26 ILE CA C 65.7 0.3 1 301 . 26 ILE HA H 3.40 0.02 1 302 . 26 ILE CB C 37.3 0.3 1 303 . 26 ILE HB H 1.91 0.02 1 304 . 26 ILE HG2 H 0.94 0.02 1 305 . 26 ILE CG2 C 18.3 0.3 1 306 . 26 ILE CG1 C 29.8 0.3 1 307 . 26 ILE HG12 H 0.88 0.02 2 308 . 26 ILE HG13 H 1.67 0.02 2 309 . 26 ILE HD1 H 0.73 0.02 1 310 . 26 ILE CD1 C 13.0 0.3 1 311 . 26 ILE C C 178.2 0.3 1 312 . 27 GLU N N 119.8 0.2 1 313 . 27 GLU H H 8.69 0.02 1 314 . 27 GLU CA C 59.7 0.3 1 315 . 27 GLU HA H 3.98 0.02 1 316 . 27 GLU CB C 29.6 0.3 1 317 . 27 GLU HB2 H 2.14 0.02 2 318 . 27 GLU HB3 H 2.04 0.02 2 319 . 27 GLU CG C 36.8 0.3 1 320 . 27 GLU HG2 H 2.25 0.02 2 321 . 27 GLU HG3 H 2.42 0.02 2 322 . 27 GLU C C 178.1 0.3 1 323 . 28 LEU N N 118.0 0.2 1 324 . 28 LEU H H 7.30 0.02 1 325 . 28 LEU CA C 58.2 0.3 1 326 . 28 LEU HA H 4.07 0.02 1 327 . 28 LEU CB C 41.9 0.3 1 328 . 28 LEU HB2 H 1.58 0.02 2 329 . 28 LEU HB3 H 1.96 0.02 2 330 . 28 LEU CG C 26.7 0.3 1 331 . 28 LEU HG H 1.96 0.02 1 332 . 28 LEU HD1 H 0.86 0.02 2 333 . 28 LEU HD2 H 0.92 0.02 2 334 . 28 LEU CD1 C 23.7 0.3 2 335 . 28 LEU CD2 C 26.2 0.3 2 336 . 28 LEU C C 180.3 0.3 1 337 . 29 ILE N N 119.6 0.2 1 338 . 29 ILE H H 7.44 0.02 1 339 . 29 ILE CA C 65.3 0.3 1 340 . 29 ILE HA H 3.59 0.02 1 341 . 29 ILE CB C 38.4 0.3 1 342 . 29 ILE HB H 2.05 0.02 1 343 . 29 ILE HG2 H 0.95 0.02 1 344 . 29 ILE CG2 C 18.6 0.3 1 345 . 29 ILE CG1 C 28.0 0.3 1 346 . 29 ILE HG12 H 0.75 0.02 2 347 . 29 ILE HG13 H 1.66 0.02 2 348 . 29 ILE HD1 H 0.56 0.02 1 349 . 29 ILE CD1 C 13.8 0.3 1 350 . 29 ILE C C 178.3 0.3 1 351 . 30 GLU N N 120.3 0.2 1 352 . 30 GLU H H 8.93 0.02 1 353 . 30 GLU CA C 59.8 0.3 1 354 . 30 GLU HA H 3.45 0.02 1 355 . 30 GLU CB C 30.4 0.3 1 356 . 30 GLU HB2 H 2.25 0.02 1 357 . 30 GLU HB3 H 2.02 0.02 1 358 . 30 GLU CG C 37.5 0.3 1 359 . 30 GLU HG2 H 2.00 0.02 1 360 . 30 GLU HG3 H 2.29 0.02 1 361 . 30 GLU C C 178.6 0.3 1 362 . 31 ASN N N 116.7 0.2 1 363 . 31 ASN H H 8.78 0.02 1 364 . 31 ASN CA C 55.9 0.3 1 365 . 31 ASN HA H 4.42 0.02 1 366 . 31 ASN CB C 37.8 0.3 1 367 . 31 ASN HB2 H 2.99 0.02 1 368 . 31 ASN HB3 H 2.80 0.02 1 369 . 31 ASN CG C 175.8 0.3 1 370 . 31 ASN ND2 N 111.2 0.2 1 371 . 31 ASN HD21 H 7.10 0.02 2 372 . 31 ASN HD22 H 7.62 0.02 2 373 . 31 ASN C C 178.1 0.3 1 374 . 32 GLU N N 123.3 0.2 1 375 . 32 GLU H H 7.44 0.02 1 376 . 32 GLU CA C 58.0 0.3 1 377 . 32 GLU HA H 4.51 0.02 1 378 . 32 GLU CB C 28.1 0.3 1 379 . 32 GLU HB2 H 2.06 0.02 1 380 . 32 GLU HB3 H 2.06 0.02 1 381 . 32 GLU CG C 35.4 0.3 1 382 . 32 GLU HG2 H 2.12 0.02 2 383 . 32 GLU HG3 H 2.31 0.02 2 384 . 32 GLU C C 177.6 0.3 1 385 . 33 ILE N N 121.6 0.2 1 386 . 33 ILE H H 8.18 0.02 1 387 . 33 ILE CA C 66.3 0.3 1 388 . 33 ILE HA H 3.29 0.02 1 389 . 33 ILE CB C 37.5 0.3 1 390 . 33 ILE HB H 1.89 0.02 1 391 . 33 ILE HG2 H 0.46 0.02 1 392 . 33 ILE CG2 C 17.5 0.3 1 393 . 33 ILE CG1 C 30.8 0.3 1 394 . 33 ILE HG12 H 0.55 0.02 2 395 . 33 ILE HG13 H 1.65 0.02 2 396 . 33 ILE HD1 H 0.34 0.02 1 397 . 33 ILE CD1 C 14.6 0.3 1 398 . 33 ILE C C 178.6 0.3 1 399 . 34 LYS N N 118.7 0.2 1 400 . 34 LYS H H 8.34 0.02 1 401 . 34 LYS CA C 59.9 0.3 1 402 . 34 LYS HA H 3.95 0.02 1 403 . 34 LYS CB C 32.3 0.3 1 404 . 34 LYS HB2 H 1.86 0.02 2 405 . 34 LYS HB3 H 1.93 0.02 2 406 . 34 LYS CG C 26.3 0.3 1 407 . 34 LYS HG2 H 1.38 0.02 2 408 . 34 LYS HG3 H 1.59 0.02 2 409 . 34 LYS CD C 29.7 0.3 1 410 . 34 LYS HD2 H 1.69 0.02 1 411 . 34 LYS HD3 H 1.69 0.02 1 412 . 34 LYS CE C 42.2 0.3 1 413 . 34 LYS HE2 H 2.88 0.02 1 414 . 34 LYS HE3 H 2.88 0.02 1 415 . 34 LYS C C 180.6 0.3 1 416 . 35 ARG N N 123.5 0.2 1 417 . 35 ARG H H 8.21 0.02 1 418 . 35 ARG CA C 59.3 0.3 1 419 . 35 ARG HA H 4.01 0.02 1 420 . 35 ARG CB C 30.3 0.3 1 421 . 35 ARG HB2 H 2.03 0.02 1 422 . 35 ARG HB3 H 2.03 0.02 1 423 . 35 ARG CG C 27.3 0.3 1 424 . 35 ARG HG2 H 1.70 0.02 1 425 . 35 ARG HG3 H 1.70 0.02 1 426 . 35 ARG CD C 42.5 0.3 1 427 . 35 ARG HD2 H 3.05 0.02 2 428 . 35 ARG HD3 H 3.41 0.02 2 429 . 35 ARG C C 178.4 0.3 1 430 . 36 ARG N N 115.7 0.2 1 431 . 36 ARG H H 7.38 0.02 1 432 . 36 ARG CA C 56.2 0.3 1 433 . 36 ARG HA H 4.28 0.02 1 434 . 36 ARG CB C 31.3 0.3 1 435 . 36 ARG HB2 H 1.61 0.02 1 436 . 36 ARG HB3 H 2.12 0.02 1 437 . 36 ARG CG C 27.2 0.3 1 438 . 36 ARG HG2 H 1.63 0.02 2 439 . 36 ARG HG3 H 1.92 0.02 2 440 . 36 ARG CD C 44.0 0.3 1 441 . 36 ARG HD2 H 2.58 0.02 2 442 . 36 ARG HD3 H 3.48 0.02 2 443 . 36 ARG NE N 107.5 0.2 1 444 . 36 ARG HE H 8.30 0.02 1 445 . 36 ARG CZ C 159.7 0.3 1 446 . 36 ARG C C 175.1 0.3 1 447 . 37 SER N N 111.7 0.2 1 448 . 37 SER H H 8.08 0.02 1 449 . 37 SER CA C 59.3 0.3 1 450 . 37 SER HA H 4.34 0.02 1 451 . 37 SER CB C 61.3 0.3 1 452 . 37 SER HB2 H 4.17 0.02 2 453 . 37 SER HB3 H 4.26 0.02 2 454 . 37 SER C C 174.9 0.3 1 455 . 38 LEU N N 117.0 0.2 1 456 . 38 LEU H H 7.70 0.02 1 457 . 38 LEU CA C 53.6 0.3 1 458 . 38 LEU HA H 4.65 0.02 1 459 . 38 LEU CB C 42.6 0.3 1 460 . 38 LEU HB2 H 1.60 0.02 1 461 . 38 LEU HB3 H 1.60 0.02 1 462 . 38 LEU CG C 25.7 0.3 1 463 . 38 LEU HG H 1.55 0.02 1 464 . 38 LEU HD1 H 0.88 0.02 1 465 . 38 LEU HD2 H 0.82 0.02 1 466 . 38 LEU CD1 C 22.0 0.3 1 467 . 38 LEU CD2 C 25.7 0.3 1 468 . 38 LEU C C 177.4 0.3 1 469 . 39 GLY N N 107.6 0.2 1 470 . 39 GLY H H 8.56 0.02 1 471 . 39 GLY CA C 47.1 0.3 1 472 . 39 GLY HA2 H 3.92 0.02 1 473 . 39 GLY HA3 H 3.41 0.02 1 474 . 40 HIS CA C 57.7 0.3 1 475 . 40 HIS HA H 4.49 0.02 1 476 . 40 HIS CB C 29.3 0.3 1 477 . 40 HIS HB2 H 3.06 0.02 2 478 . 40 HIS HB3 H 3.17 0.02 2 479 . 40 HIS HD2 H 7.05 0.02 1 480 . 40 HIS HE1 H 7.98 0.02 1 481 . 40 HIS C C 176.8 0.3 1 482 . 41 ILE N N 120.4 0.2 1 483 . 41 ILE H H 7.35 0.02 1 484 . 41 ILE CA C 62.2 0.3 1 485 . 41 ILE HA H 3.91 0.02 1 486 . 41 ILE CB C 37.9 0.3 1 487 . 41 ILE HB H 1.84 0.02 1 488 . 41 ILE HG2 H 0.92 0.02 1 489 . 41 ILE CG2 C 18.1 0.3 1 490 . 41 ILE CG1 C 27.8 0.3 1 491 . 41 ILE HG12 H 0.97 0.02 2 492 . 41 ILE HG13 H 1.07 0.02 2 493 . 41 ILE HD1 H 0.79 0.02 1 494 . 41 ILE CD1 C 12.5 0.3 1 495 . 41 ILE C C 174.3 0.3 1 496 . 42 ILE N N 124.1 0.2 1 497 . 42 ILE H H 8.65 0.02 1 498 . 42 ILE CA C 61.2 0.3 1 499 . 42 ILE HA H 4.32 0.02 1 500 . 42 ILE CB C 37.8 0.3 1 501 . 42 ILE HB H 1.84 0.02 1 502 . 42 ILE HG2 H 0.55 0.02 1 503 . 42 ILE CG2 C 17.9 0.3 1 504 . 42 ILE CG1 C 27.3 0.3 1 505 . 42 ILE HG12 H 0.77 0.02 2 506 . 42 ILE HG13 H 1.29 0.02 2 507 . 42 ILE HD1 H 0.42 0.02 1 508 . 42 ILE CD1 C 13.5 0.3 1 509 . 42 ILE C C 175.7 0.3 1 510 . 43 SER N N 118.0 0.2 1 511 . 43 SER H H 7.75 0.02 1 512 . 43 SER CA C 58.4 0.3 1 513 . 43 SER HA H 4.48 0.02 1 514 . 43 SER CB C 63.5 0.3 1 515 . 43 SER HB2 H 3.91 0.02 1 516 . 43 SER HB3 H 3.91 0.02 1 517 . 43 SER C C 174.4 0.3 1 518 . 44 VAL N N 121.0 0.2 1 519 . 44 VAL H H 8.11 0.02 1 520 . 44 VAL CA C 62.0 0.3 1 521 . 44 VAL HA H 4.31 0.02 1 522 . 44 VAL CB C 32.9 0.3 1 523 . 44 VAL HB H 2.16 0.02 1 524 . 44 VAL HG1 H 0.98 0.02 1 525 . 44 VAL HG2 H 0.96 0.02 1 526 . 44 VAL CG1 C 21.2 0.3 1 527 . 44 VAL CG2 C 20.1 0.3 1 528 . 44 VAL C C 176.2 0.3 1 529 . 45 SER N N 119.8 0.2 1 530 . 45 SER H H 8.40 0.02 1 531 . 45 SER CA C 58.3 0.3 1 532 . 45 SER HA H 4.57 0.02 1 533 . 45 SER CB C 64.2 0.3 1 534 . 45 SER HB2 H 3.90 0.02 1 535 . 45 SER HB3 H 3.90 0.02 1 536 . 45 SER C C 173.7 0.3 1 537 . 46 SER N N 123.6 0.2 1 538 . 46 SER H H 8.04 0.02 1 539 . 46 SER CA C 60.3 0.3 1 540 . 46 SER HA H 4.30 0.02 1 541 . 46 SER CB C 64.8 0.3 1 542 . 46 SER HB2 H 3.87 0.02 1 543 . 46 SER HB3 H 3.87 0.02 1 stop_ save_