data_5493 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5493 _Entry.Title ; Letter to the Editor: Backbone 1H, 15N and 13C resonance assignments of the Staphylococcus aureus acyl carrier protein synthase (AcpS) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-08-07 _Entry.Accession_date 2002-08-07 _Entry.Last_release_date 2002-12-23 _Entry.Original_release_date 2002-12-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dingjiang Liu . . . 5493 2 Todd Black . . . 5493 3 David Macinga . R . 5493 4 Robert Palermo . . . 5493 5 Daniel Wyss . F . 5493 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5493 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 312 5493 '15N chemical shifts' 106 5493 '1H chemical shifts' 106 5493 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-12-23 2002-08-07 original author . 5493 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5493 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1023/A:1021670007096 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Backbone 1H, 15N and 13C resonance assignments of the Staphylococcus aureus acyl carrier protein synthase (AcpS) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 273 _Citation.Page_last 274 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dingjiang Liu . . . 5493 1 2 Todd Black . . . 5493 1 3 David Macinga . R . 5493 1 4 Robert Palermo . . . 5493 1 5 Daniel Wyss . F . 5493 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'acyl carrier protein synthase' 5493 1 'antibiotics resistance' 5493 1 anti-microbial 5493 1 'fatty acids biosynthesis' 5493 1 'NMR assignments' 5493 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AcpS _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AcpS _Assembly.Entry_ID 5493 _Assembly.ID 1 _Assembly.Name 'Acyl carrier protein synthase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID trimer 5493 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'AcpS, unit I' 1 $AcpS . . . native . . 1 . . 5493 1 2 'AcpS, unit II' 1 $AcpS . . . native . . 1 . . 5493 1 3 'AcpS, unit III' 1 $AcpS . . . native . . 1 . . 5493 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID AcpS abbreviation 5493 1 'Acyl carrier protein synthase' system 5493 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AcpS _Entity.Sf_category entity _Entity.Sf_framecode AcpS _Entity.Entry_ID 5493 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ACP synthase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIHGIGVDLIEIDRIQALYS KQPKLVERILTKNEQHKFNN FTHEQRKIEFLAGRFATKEA FSKALGTGLGKHVAFNDIDC YNDELGKPKIDYEGFIVHVS ISHTEHYAMSQVVLEKSAF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 4DXE . "2.52 Angstrom Resolution Crystal Structure Of The Acyl-Carrier-Protein Synthase (Acps)-Acyl Carrier Protein (Acp) Protein-Prote" . . . . . 100.00 143 100.00 100.00 8.00e-81 . . . . 5493 1 2 no PDB 4JM7 . "1.82 Angstrom Resolution Crystal Structure Of Holo-(acyl-carrier- Protein) Synthase (acps) From Staphylococcus Aureus" . . . . . 100.00 143 100.00 100.00 8.00e-81 . . . . 5493 1 3 no DBJ BAB43158 . "holo-ACP synthase [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 4 no DBJ BAB58233 . "holo-ACP synthase [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 5 no DBJ BAB95860 . "holo-ACP synthase [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 6 no DBJ BAF68248 . "holo-(acyl-carrier-protein) synthase [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 7 no DBJ BAF78939 . "holo-ACP synthase [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 8 no EMBL CAA76220 . "dpj protein [Staphylococcus aureus]" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 9 no EMBL CAG41140 . "holo-[acyl-carrier protein] synthase [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 10 no EMBL CAG43783 . "holo-[acyl-carrier protein] synthase [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 11 no EMBL CAI81645 . "holo-acyl-carrier protein synthase [Staphylococcus aureus RF122]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 12 no EMBL CAQ50498 . "holo-(acyl-carrier-protein) synthase [Staphylococcus aureus subsp. aureus ST398]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 13 no GB AAW37023 . "holo-(acyl-carrier-protein) synthase [Staphylococcus aureus subsp. aureus COL]" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 14 no GB ABD20944 . "holo-(acyl-carrier-protein) synthase [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 15 no GB ABD31340 . "holo-(acyl-carrier-protein) synthase [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 16 no GB ABQ49890 . "holo-acyl-carrier-protein synthase [Staphylococcus aureus subsp. aureus JH9]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 17 no GB ABR52975 . "holo-acyl-carrier-protein synthase [Staphylococcus aureus subsp. aureus JH1]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 18 no REF NP_372595 . "4'-phosphopantetheinyl transferase [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 19 no REF NP_375179 . "4'-phosphopantetheinyl transferase [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 20 no REF NP_646812 . "4'-phosphopantetheinyl transferase [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 21 no REF WP_000581193 . "4'-phosphopantetheinyl transferase [Staphylococcus aureus]" . . . . . 100.00 119 99.16 100.00 1.49e-80 . . . . 5493 1 22 no REF WP_000581194 . "4'-phosphopantetheinyl transferase [Staphylococcus aureus]" . . . . . 100.00 119 97.48 98.32 3.84e-79 . . . . 5493 1 23 no SP A5IUL7 . "RecName: Full=Holo-[acyl-carrier-protein] synthase; Short=Holo-ACP synthase; AltName: Full=4'-phosphopantetheinyl transferase A" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 24 no SP A6QIR6 . "RecName: Full=Holo-[acyl-carrier-protein] synthase; Short=Holo-ACP synthase; AltName: Full=4'-phosphopantetheinyl transferase A" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 25 no SP A6U3F7 . "RecName: Full=Holo-[acyl-carrier-protein] synthase; Short=Holo-ACP synthase; AltName: Full=4'-phosphopantetheinyl transferase A" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 26 no SP A7X4P8 . "RecName: Full=Holo-[acyl-carrier-protein] synthase; Short=Holo-ACP synthase; AltName: Full=4'-phosphopantetheinyl transferase A" . . . . . 100.00 119 98.32 99.16 7.40e-80 . . . . 5493 1 27 no SP A8Z4X4 . "RecName: Full=Holo-[acyl-carrier-protein] synthase; Short=Holo-ACP synthase; AltName: Full=4'-phosphopantetheinyl transferase A" . . . . . 100.00 119 100.00 100.00 3.22e-81 . . . . 5493 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AcpS abbreviation 5493 1 'ACP synthase' common 5493 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5493 1 2 . ILE . 5493 1 3 . HIS . 5493 1 4 . GLY . 5493 1 5 . ILE . 5493 1 6 . GLY . 5493 1 7 . VAL . 5493 1 8 . ASP . 5493 1 9 . LEU . 5493 1 10 . ILE . 5493 1 11 . GLU . 5493 1 12 . ILE . 5493 1 13 . ASP . 5493 1 14 . ARG . 5493 1 15 . ILE . 5493 1 16 . GLN . 5493 1 17 . ALA . 5493 1 18 . LEU . 5493 1 19 . TYR . 5493 1 20 . SER . 5493 1 21 . LYS . 5493 1 22 . GLN . 5493 1 23 . PRO . 5493 1 24 . LYS . 5493 1 25 . LEU . 5493 1 26 . VAL . 5493 1 27 . GLU . 5493 1 28 . ARG . 5493 1 29 . ILE . 5493 1 30 . LEU . 5493 1 31 . THR . 5493 1 32 . LYS . 5493 1 33 . ASN . 5493 1 34 . GLU . 5493 1 35 . GLN . 5493 1 36 . HIS . 5493 1 37 . LYS . 5493 1 38 . PHE . 5493 1 39 . ASN . 5493 1 40 . ASN . 5493 1 41 . PHE . 5493 1 42 . THR . 5493 1 43 . HIS . 5493 1 44 . GLU . 5493 1 45 . GLN . 5493 1 46 . ARG . 5493 1 47 . LYS . 5493 1 48 . ILE . 5493 1 49 . GLU . 5493 1 50 . PHE . 5493 1 51 . LEU . 5493 1 52 . ALA . 5493 1 53 . GLY . 5493 1 54 . ARG . 5493 1 55 . PHE . 5493 1 56 . ALA . 5493 1 57 . THR . 5493 1 58 . LYS . 5493 1 59 . GLU . 5493 1 60 . ALA . 5493 1 61 . PHE . 5493 1 62 . SER . 5493 1 63 . LYS . 5493 1 64 . ALA . 5493 1 65 . LEU . 5493 1 66 . GLY . 5493 1 67 . THR . 5493 1 68 . GLY . 5493 1 69 . LEU . 5493 1 70 . GLY . 5493 1 71 . LYS . 5493 1 72 . HIS . 5493 1 73 . VAL . 5493 1 74 . ALA . 5493 1 75 . PHE . 5493 1 76 . ASN . 5493 1 77 . ASP . 5493 1 78 . ILE . 5493 1 79 . ASP . 5493 1 80 . CYS . 5493 1 81 . TYR . 5493 1 82 . ASN . 5493 1 83 . ASP . 5493 1 84 . GLU . 5493 1 85 . LEU . 5493 1 86 . GLY . 5493 1 87 . LYS . 5493 1 88 . PRO . 5493 1 89 . LYS . 5493 1 90 . ILE . 5493 1 91 . ASP . 5493 1 92 . TYR . 5493 1 93 . GLU . 5493 1 94 . GLY . 5493 1 95 . PHE . 5493 1 96 . ILE . 5493 1 97 . VAL . 5493 1 98 . HIS . 5493 1 99 . VAL . 5493 1 100 . SER . 5493 1 101 . ILE . 5493 1 102 . SER . 5493 1 103 . HIS . 5493 1 104 . THR . 5493 1 105 . GLU . 5493 1 106 . HIS . 5493 1 107 . TYR . 5493 1 108 . ALA . 5493 1 109 . MET . 5493 1 110 . SER . 5493 1 111 . GLN . 5493 1 112 . VAL . 5493 1 113 . VAL . 5493 1 114 . LEU . 5493 1 115 . GLU . 5493 1 116 . LYS . 5493 1 117 . SER . 5493 1 118 . ALA . 5493 1 119 . PHE . 5493 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5493 1 . ILE 2 2 5493 1 . HIS 3 3 5493 1 . GLY 4 4 5493 1 . ILE 5 5 5493 1 . GLY 6 6 5493 1 . VAL 7 7 5493 1 . ASP 8 8 5493 1 . LEU 9 9 5493 1 . ILE 10 10 5493 1 . GLU 11 11 5493 1 . ILE 12 12 5493 1 . ASP 13 13 5493 1 . ARG 14 14 5493 1 . ILE 15 15 5493 1 . GLN 16 16 5493 1 . ALA 17 17 5493 1 . LEU 18 18 5493 1 . TYR 19 19 5493 1 . SER 20 20 5493 1 . LYS 21 21 5493 1 . GLN 22 22 5493 1 . PRO 23 23 5493 1 . LYS 24 24 5493 1 . LEU 25 25 5493 1 . VAL 26 26 5493 1 . GLU 27 27 5493 1 . ARG 28 28 5493 1 . ILE 29 29 5493 1 . LEU 30 30 5493 1 . THR 31 31 5493 1 . LYS 32 32 5493 1 . ASN 33 33 5493 1 . GLU 34 34 5493 1 . GLN 35 35 5493 1 . HIS 36 36 5493 1 . LYS 37 37 5493 1 . PHE 38 38 5493 1 . ASN 39 39 5493 1 . ASN 40 40 5493 1 . PHE 41 41 5493 1 . THR 42 42 5493 1 . HIS 43 43 5493 1 . GLU 44 44 5493 1 . GLN 45 45 5493 1 . ARG 46 46 5493 1 . LYS 47 47 5493 1 . ILE 48 48 5493 1 . GLU 49 49 5493 1 . PHE 50 50 5493 1 . LEU 51 51 5493 1 . ALA 52 52 5493 1 . GLY 53 53 5493 1 . ARG 54 54 5493 1 . PHE 55 55 5493 1 . ALA 56 56 5493 1 . THR 57 57 5493 1 . LYS 58 58 5493 1 . GLU 59 59 5493 1 . ALA 60 60 5493 1 . PHE 61 61 5493 1 . SER 62 62 5493 1 . LYS 63 63 5493 1 . ALA 64 64 5493 1 . LEU 65 65 5493 1 . GLY 66 66 5493 1 . THR 67 67 5493 1 . GLY 68 68 5493 1 . LEU 69 69 5493 1 . GLY 70 70 5493 1 . LYS 71 71 5493 1 . HIS 72 72 5493 1 . VAL 73 73 5493 1 . ALA 74 74 5493 1 . PHE 75 75 5493 1 . ASN 76 76 5493 1 . ASP 77 77 5493 1 . ILE 78 78 5493 1 . ASP 79 79 5493 1 . CYS 80 80 5493 1 . TYR 81 81 5493 1 . ASN 82 82 5493 1 . ASP 83 83 5493 1 . GLU 84 84 5493 1 . LEU 85 85 5493 1 . GLY 86 86 5493 1 . LYS 87 87 5493 1 . PRO 88 88 5493 1 . LYS 89 89 5493 1 . ILE 90 90 5493 1 . ASP 91 91 5493 1 . TYR 92 92 5493 1 . GLU 93 93 5493 1 . GLY 94 94 5493 1 . PHE 95 95 5493 1 . ILE 96 96 5493 1 . VAL 97 97 5493 1 . HIS 98 98 5493 1 . VAL 99 99 5493 1 . SER 100 100 5493 1 . ILE 101 101 5493 1 . SER 102 102 5493 1 . HIS 103 103 5493 1 . THR 104 104 5493 1 . GLU 105 105 5493 1 . HIS 106 106 5493 1 . TYR 107 107 5493 1 . ALA 108 108 5493 1 . MET 109 109 5493 1 . SER 110 110 5493 1 . GLN 111 111 5493 1 . VAL 112 112 5493 1 . VAL 113 113 5493 1 . LEU 114 114 5493 1 . GLU 115 115 5493 1 . LYS 116 116 5493 1 . SER 117 117 5493 1 . ALA 118 118 5493 1 . PHE 119 119 5493 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5493 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AcpS . 1280 . . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Eubacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 5493 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5493 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AcpS . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5493 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ACP synthase' '[U-13C; U-15N; U-2H]' . . 1 $AcpS . . 1.0 . . mM . . . . 5493 1 2 KiPO4 . . . . . . . 0.075 . . M . . . . 5493 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5493 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.45 0.05 M 5493 1 pH 7.5 0.1 na 5493 1 temperature 298 0.5 K 5493 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5493 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5493 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5493 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5493 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 5493 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5493 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 5 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 6 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5493 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5493 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5493 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5493 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5493 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5493 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5493 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5493 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5493 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5493 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5493 1 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5493 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCA 1 $sample_1 . 5493 1 2 HN(CO)CA 1 $sample_1 . 5493 1 3 HNCO 1 $sample_1 . 5493 1 4 CBCA(CO)NH 1 $sample_1 . 5493 1 5 HNCACB 1 $sample_1 . 5493 1 6 '1H-15N NOESY-HSQC' 1 $sample_1 . 5493 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 53.890 0.05 . 1 . . . . . . . . 5493 1 2 . 1 1 1 1 MET CB C 13 32.050 0.05 . 1 . . . . . . . . 5493 1 3 . 1 1 1 1 MET C C 13 174.264 0.05 . 1 . . . . . . . . 5493 1 4 . 1 1 2 2 ILE N N 15 126.655 0.04 . 1 . . . . . . . . 5493 1 5 . 1 1 2 2 ILE H H 1 10.051 0.02 . 1 . . . . . . . . 5493 1 6 . 1 1 2 2 ILE CA C 13 62.106 0.05 . 1 . . . . . . . . 5493 1 7 . 1 1 2 2 ILE CB C 13 37.589 0.05 . 1 . . . . . . . . 5493 1 8 . 1 1 2 2 ILE C C 13 175.701 0.05 . 1 . . . . . . . . 5493 1 9 . 1 1 3 3 HIS N N 15 126.509 0.04 . 1 . . . . . . . . 5493 1 10 . 1 1 3 3 HIS H H 1 9.439 0.02 . 1 . . . . . . . . 5493 1 11 . 1 1 3 3 HIS CA C 13 57.706 0.05 . 1 . . . . . . . . 5493 1 12 . 1 1 3 3 HIS CB C 13 32.020 0.05 . 1 . . . . . . . . 5493 1 13 . 1 1 3 3 HIS C C 13 175.369 0.05 . 1 . . . . . . . . 5493 1 14 . 1 1 4 4 GLY N N 15 103.399 0.04 . 1 . . . . . . . . 5493 1 15 . 1 1 4 4 GLY H H 1 7.253 0.02 . 1 . . . . . . . . 5493 1 16 . 1 1 4 4 GLY CA C 13 44.322 0.05 . 1 . . . . . . . . 5493 1 17 . 1 1 4 4 GLY C C 13 170.636 0.05 . 1 . . . . . . . . 5493 1 18 . 1 1 5 5 ILE N N 15 111.709 0.04 . 1 . . . . . . . . 5493 1 19 . 1 1 5 5 ILE H H 1 8.475 0.02 . 1 . . . . . . . . 5493 1 20 . 1 1 5 5 ILE CA C 13 58.089 0.05 . 1 . . . . . . . . 5493 1 21 . 1 1 5 5 ILE CB C 13 39.737 0.05 . 1 . . . . . . . . 5493 1 22 . 1 1 5 5 ILE C C 13 173.224 0.05 . 1 . . . . . . . . 5493 1 23 . 1 1 6 6 GLY N N 15 106.580 0.04 . 1 . . . . . . . . 5493 1 24 . 1 1 6 6 GLY H H 1 8.747 0.02 . 1 . . . . . . . . 5493 1 25 . 1 1 6 6 GLY CA C 13 44.036 0.05 . 1 . . . . . . . . 5493 1 26 . 1 1 6 6 GLY C C 13 171.143 0.05 . 1 . . . . . . . . 5493 1 27 . 1 1 7 7 VAL N N 15 119.188 0.04 . 1 . . . . . . . . 5493 1 28 . 1 1 7 7 VAL H H 1 7.983 0.02 . 1 . . . . . . . . 5493 1 29 . 1 1 7 7 VAL CA C 13 57.566 0.05 . 1 . . . . . . . . 5493 1 30 . 1 1 7 7 VAL CB C 13 34.064 0.05 . 1 . . . . . . . . 5493 1 31 . 1 1 7 7 VAL C C 13 172.532 0.05 . 1 . . . . . . . . 5493 1 32 . 1 1 8 8 ASP N N 15 122.716 0.04 . 1 . . . . . . . . 5493 1 33 . 1 1 8 8 ASP H H 1 8.408 0.02 . 1 . . . . . . . . 5493 1 34 . 1 1 8 8 ASP CA C 13 54.165 0.05 . 1 . . . . . . . . 5493 1 35 . 1 1 8 8 ASP CB C 13 45.188 0.05 . 1 . . . . . . . . 5493 1 36 . 1 1 8 8 ASP C C 13 171.741 0.05 . 1 . . . . . . . . 5493 1 37 . 1 1 9 9 LEU N N 15 126.471 0.04 . 1 . . . . . . . . 5493 1 38 . 1 1 9 9 LEU H H 1 8.014 0.02 . 1 . . . . . . . . 5493 1 39 . 1 1 9 9 LEU CA C 13 52.547 0.05 . 1 . . . . . . . . 5493 1 40 . 1 1 9 9 LEU CB C 13 44.077 0.05 . 1 . . . . . . . . 5493 1 41 . 1 1 9 9 LEU C C 13 172.866 0.05 . 1 . . . . . . . . 5493 1 42 . 1 1 10 10 ILE N N 15 122.700 0.04 . 1 . . . . . . . . 5493 1 43 . 1 1 10 10 ILE H H 1 9.220 0.02 . 1 . . . . . . . . 5493 1 44 . 1 1 10 10 ILE CA C 13 60.338 0.05 . 1 . . . . . . . . 5493 1 45 . 1 1 10 10 ILE CB C 13 38.952 0.05 . 1 . . . . . . . . 5493 1 46 . 1 1 10 10 ILE C C 13 174.383 0.05 . 1 . . . . . . . . 5493 1 47 . 1 1 11 11 GLU N N 15 125.803 0.04 . 1 . . . . . . . . 5493 1 48 . 1 1 11 11 GLU H H 1 8.870 0.02 . 1 . . . . . . . . 5493 1 49 . 1 1 11 11 GLU CA C 13 54.515 0.05 . 1 . . . . . . . . 5493 1 50 . 1 1 11 11 GLU CB C 13 29.126 0.05 . 1 . . . . . . . . 5493 1 51 . 1 1 11 11 GLU C C 13 176.824 0.05 . 1 . . . . . . . . 5493 1 52 . 1 1 12 12 ILE N N 15 129.024 0.04 . 1 . . . . . . . . 5493 1 53 . 1 1 12 12 ILE H H 1 8.228 0.02 . 1 . . . . . . . . 5493 1 54 . 1 1 12 12 ILE CA C 13 64.297 0.05 . 1 . . . . . . . . 5493 1 55 . 1 1 12 12 ILE CB C 13 35.340 0.05 . 1 . . . . . . . . 5493 1 56 . 1 1 12 12 ILE C C 13 177.552 0.05 . 1 . . . . . . . . 5493 1 57 . 1 1 13 13 ASP N N 15 117.348 0.04 . 1 . . . . . . . . 5493 1 58 . 1 1 13 13 ASP H H 1 9.080 0.02 . 1 . . . . . . . . 5493 1 59 . 1 1 13 13 ASP CA C 13 56.465 0.05 . 1 . . . . . . . . 5493 1 60 . 1 1 13 13 ASP CB C 13 39.508 0.05 . 1 . . . . . . . . 5493 1 61 . 1 1 13 13 ASP C C 13 178.765 0.05 . 1 . . . . . . . . 5493 1 62 . 1 1 14 14 ARG N N 15 117.847 0.04 . 1 . . . . . . . . 5493 1 63 . 1 1 14 14 ARG H H 1 7.109 0.02 . 1 . . . . . . . . 5493 1 64 . 1 1 14 14 ARG CA C 13 57.673 0.05 . 1 . . . . . . . . 5493 1 65 . 1 1 14 14 ARG CB C 13 28.667 0.05 . 1 . . . . . . . . 5493 1 66 . 1 1 14 14 ARG C C 13 178.759 0.05 . 1 . . . . . . . . 5493 1 67 . 1 1 15 15 ILE N N 15 119.337 0.04 . 1 . . . . . . . . 5493 1 68 . 1 1 15 15 ILE H H 1 7.255 0.02 . 1 . . . . . . . . 5493 1 69 . 1 1 15 15 ILE CA C 13 60.650 0.05 . 1 . . . . . . . . 5493 1 70 . 1 1 15 15 ILE CB C 13 33.819 0.05 . 1 . . . . . . . . 5493 1 71 . 1 1 15 15 ILE C C 13 177.259 0.05 . 1 . . . . . . . . 5493 1 72 . 1 1 16 16 GLN N N 15 120.847 0.04 . 1 . . . . . . . . 5493 1 73 . 1 1 16 16 GLN H H 1 8.651 0.02 . 1 . . . . . . . . 5493 1 74 . 1 1 16 16 GLN CA C 13 59.184 0.05 . 1 . . . . . . . . 5493 1 75 . 1 1 16 16 GLN CB C 13 27.053 0.05 . 1 . . . . . . . . 5493 1 76 . 1 1 16 16 GLN C C 13 178.166 0.05 . 1 . . . . . . . . 5493 1 77 . 1 1 17 17 ALA N N 15 120.578 0.04 . 1 . . . . . . . . 5493 1 78 . 1 1 17 17 ALA H H 1 7.684 0.02 . 1 . . . . . . . . 5493 1 79 . 1 1 17 17 ALA CA C 13 54.322 0.05 . 1 . . . . . . . . 5493 1 80 . 1 1 17 17 ALA CB C 13 17.028 0.05 . 1 . . . . . . . . 5493 1 81 . 1 1 17 17 ALA C C 13 180.311 0.05 . 1 . . . . . . . . 5493 1 82 . 1 1 18 18 LEU N N 15 119.355 0.04 . 1 . . . . . . . . 5493 1 83 . 1 1 18 18 LEU H H 1 7.800 0.02 . 1 . . . . . . . . 5493 1 84 . 1 1 18 18 LEU CA C 13 57.228 0.05 . 1 . . . . . . . . 5493 1 85 . 1 1 18 18 LEU CB C 13 40.850 0.05 . 1 . . . . . . . . 5493 1 86 . 1 1 18 18 LEU C C 13 178.471 0.05 . 1 . . . . . . . . 5493 1 87 . 1 1 19 19 TYR N N 15 118.239 0.04 . 1 . . . . . . . . 5493 1 88 . 1 1 19 19 TYR H H 1 8.602 0.02 . 1 . . . . . . . . 5493 1 89 . 1 1 19 19 TYR CA C 13 59.327 0.05 . 1 . . . . . . . . 5493 1 90 . 1 1 19 19 TYR CB C 13 38.090 0.05 . 1 . . . . . . . . 5493 1 91 . 1 1 19 19 TYR C C 13 176.562 0.05 . 1 . . . . . . . . 5493 1 92 . 1 1 20 20 SER N N 15 110.966 0.04 . 1 . . . . . . . . 5493 1 93 . 1 1 20 20 SER H H 1 8.025 0.02 . 1 . . . . . . . . 5493 1 94 . 1 1 20 20 SER CA C 13 60.368 0.05 . 1 . . . . . . . . 5493 1 95 . 1 1 20 20 SER CB C 13 62.604 0.05 . 1 . . . . . . . . 5493 1 96 . 1 1 20 20 SER C C 13 175.853 0.05 . 1 . . . . . . . . 5493 1 97 . 1 1 21 21 LYS N N 15 117.554 0.04 . 1 . . . . . . . . 5493 1 98 . 1 1 21 21 LYS H H 1 7.345 0.02 . 1 . . . . . . . . 5493 1 99 . 1 1 21 21 LYS CA C 13 56.459 0.05 . 1 . . . . . . . . 5493 1 100 . 1 1 21 21 LYS CB C 13 32.694 0.05 . 1 . . . . . . . . 5493 1 101 . 1 1 21 21 LYS C C 13 176.754 0.05 . 1 . . . . . . . . 5493 1 102 . 1 1 22 22 GLN N N 15 118.031 0.04 . 1 . . . . . . . . 5493 1 103 . 1 1 22 22 GLN H H 1 8.052 0.02 . 1 . . . . . . . . 5493 1 104 . 1 1 22 22 GLN CA C 13 52.257 0.05 . 1 . . . . . . . . 5493 1 105 . 1 1 22 22 GLN CB C 13 28.675 0.05 . 1 . . . . . . . . 5493 1 106 . 1 1 23 23 PRO CA C 13 64.135 0.05 . 1 . . . . . . . . 5493 1 107 . 1 1 23 23 PRO CB C 13 30.209 0.05 . 1 . . . . . . . . 5493 1 108 . 1 1 23 23 PRO C C 13 179.291 0.05 . 1 . . . . . . . . 5493 1 109 . 1 1 24 24 LYS N N 15 115.536 0.04 . 1 . . . . . . . . 5493 1 110 . 1 1 24 24 LYS H H 1 8.384 0.02 . 1 . . . . . . . . 5493 1 111 . 1 1 24 24 LYS CA C 13 56.866 0.05 . 1 . . . . . . . . 5493 1 112 . 1 1 24 24 LYS CB C 13 30.209 0.05 . 1 . . . . . . . . 5493 1 113 . 1 1 24 24 LYS C C 13 177.847 0.05 . 1 . . . . . . . . 5493 1 114 . 1 1 25 25 LEU N N 15 121.446 0.04 . 1 . . . . . . . . 5493 1 115 . 1 1 25 25 LEU H H 1 8.297 0.02 . 1 . . . . . . . . 5493 1 116 . 1 1 25 25 LEU CA C 13 57.372 0.05 . 1 . . . . . . . . 5493 1 117 . 1 1 25 25 LEU CB C 13 40.990 0.05 . 1 . . . . . . . . 5493 1 118 . 1 1 25 25 LEU C C 13 178.812 0.05 . 1 . . . . . . . . 5493 1 119 . 1 1 26 26 VAL N N 15 112.873 0.04 . 1 . . . . . . . . 5493 1 120 . 1 1 26 26 VAL H H 1 7.475 0.02 . 1 . . . . . . . . 5493 1 121 . 1 1 26 26 VAL CA C 13 65.755 0.05 . 1 . . . . . . . . 5493 1 122 . 1 1 26 26 VAL CB C 13 30.060 0.05 . 1 . . . . . . . . 5493 1 123 . 1 1 26 26 VAL C C 13 176.782 0.05 . 1 . . . . . . . . 5493 1 124 . 1 1 27 27 GLU N N 15 116.340 0.04 . 1 . . . . . . . . 5493 1 125 . 1 1 27 27 GLU H H 1 7.605 0.02 . 1 . . . . . . . . 5493 1 126 . 1 1 27 27 GLU CA C 13 57.368 0.05 . 1 . . . . . . . . 5493 1 127 . 1 1 27 27 GLU CB C 13 28.369 0.05 . 1 . . . . . . . . 5493 1 128 . 1 1 27 27 GLU C C 13 175.466 0.05 . 1 . . . . . . . . 5493 1 129 . 1 1 28 28 ARG N N 15 115.146 0.04 . 1 . . . . . . . . 5493 1 130 . 1 1 28 28 ARG H H 1 7.459 0.02 . 1 . . . . . . . . 5493 1 131 . 1 1 28 28 ARG CA C 13 56.124 0.05 . 1 . . . . . . . . 5493 1 132 . 1 1 28 28 ARG CB C 13 29.544 0.05 . 1 . . . . . . . . 5493 1 133 . 1 1 28 28 ARG C C 13 176.672 0.05 . 1 . . . . . . . . 5493 1 134 . 1 1 29 29 ILE N N 15 113.734 0.04 . 1 . . . . . . . . 5493 1 135 . 1 1 29 29 ILE H H 1 7.290 0.02 . 1 . . . . . . . . 5493 1 136 . 1 1 29 29 ILE CA C 13 60.338 0.05 . 1 . . . . . . . . 5493 1 137 . 1 1 29 29 ILE CB C 13 38.952 0.05 . 1 . . . . . . . . 5493 1 138 . 1 1 29 29 ILE C C 13 174.179 0.05 . 1 . . . . . . . . 5493 1 139 . 1 1 30 30 LEU N N 15 116.286 0.04 . 1 . . . . . . . . 5493 1 140 . 1 1 30 30 LEU H H 1 7.801 0.02 . 1 . . . . . . . . 5493 1 141 . 1 1 30 30 LEU CA C 13 52.255 0.05 . 1 . . . . . . . . 5493 1 142 . 1 1 30 30 LEU CB C 13 41.012 0.05 . 1 . . . . . . . . 5493 1 143 . 1 1 30 30 LEU C C 13 177.940 0.05 . 1 . . . . . . . . 5493 1 144 . 1 1 31 31 THR N N 15 112.512 0.04 . 1 . . . . . . . . 5493 1 145 . 1 1 31 31 THR H H 1 9.539 0.02 . 1 . . . . . . . . 5493 1 146 . 1 1 31 31 THR CA C 13 60.219 0.05 . 1 . . . . . . . . 5493 1 147 . 1 1 31 31 THR CB C 13 69.959 0.05 . 1 . . . . . . . . 5493 1 148 . 1 1 31 31 THR C C 13 175.831 0.05 . 1 . . . . . . . . 5493 1 149 . 1 1 32 32 LYS N N 15 120.301 0.04 . 1 . . . . . . . . 5493 1 150 . 1 1 32 32 LYS H H 1 8.926 0.02 . 1 . . . . . . . . 5493 1 151 . 1 1 32 32 LYS CA C 13 59.367 0.05 . 1 . . . . . . . . 5493 1 152 . 1 1 32 32 LYS CB C 13 30.281 0.05 . 1 . . . . . . . . 5493 1 153 . 1 1 32 32 LYS C C 13 179.356 0.05 . 1 . . . . . . . . 5493 1 154 . 1 1 33 33 ASN N N 15 117.084 0.04 . 1 . . . . . . . . 5493 1 155 . 1 1 33 33 ASN H H 1 8.359 0.02 . 1 . . . . . . . . 5493 1 156 . 1 1 33 33 ASN CA C 13 55.045 0.05 . 1 . . . . . . . . 5493 1 157 . 1 1 33 33 ASN CB C 13 36.911 0.05 . 1 . . . . . . . . 5493 1 158 . 1 1 33 33 ASN C C 13 176.866 0.05 . 1 . . . . . . . . 5493 1 159 . 1 1 34 34 GLU N N 15 121.262 0.04 . 1 . . . . . . . . 5493 1 160 . 1 1 34 34 GLU H H 1 8.066 0.02 . 1 . . . . . . . . 5493 1 161 . 1 1 34 34 GLU CA C 13 58.647 0.05 . 1 . . . . . . . . 5493 1 162 . 1 1 34 34 GLU CB C 13 31.332 0.05 . 1 . . . . . . . . 5493 1 163 . 1 1 34 34 GLU C C 13 179.300 0.05 . 1 . . . . . . . . 5493 1 164 . 1 1 35 35 GLN N N 15 120.144 0.04 . 1 . . . . . . . . 5493 1 165 . 1 1 35 35 GLN H H 1 9.177 0.02 . 1 . . . . . . . . 5493 1 166 . 1 1 35 35 GLN CA C 13 58.751 0.05 . 1 . . . . . . . . 5493 1 167 . 1 1 35 35 GLN CB C 13 27.493 0.05 . 1 . . . . . . . . 5493 1 168 . 1 1 35 35 GLN C C 13 177.461 0.05 . 1 . . . . . . . . 5493 1 169 . 1 1 36 36 HIS N N 15 118.050 0.04 . 1 . . . . . . . . 5493 1 170 . 1 1 36 36 HIS H H 1 7.737 0.02 . 1 . . . . . . . . 5493 1 171 . 1 1 36 36 HIS CA C 13 58.910 0.05 . 1 . . . . . . . . 5493 1 172 . 1 1 36 36 HIS CB C 13 28.575 0.05 . 1 . . . . . . . . 5493 1 173 . 1 1 36 36 HIS C C 13 177.678 0.05 . 1 . . . . . . . . 5493 1 174 . 1 1 37 37 LYS N N 15 117.169 0.04 . 1 . . . . . . . . 5493 1 175 . 1 1 37 37 LYS H H 1 7.028 0.02 . 1 . . . . . . . . 5493 1 176 . 1 1 37 37 LYS CA C 13 58.303 0.05 . 1 . . . . . . . . 5493 1 177 . 1 1 37 37 LYS CB C 13 30.793 0.05 . 1 . . . . . . . . 5493 1 178 . 1 1 37 37 LYS C C 13 178.309 0.05 . 1 . . . . . . . . 5493 1 179 . 1 1 38 38 PHE N N 15 119.392 0.04 . 1 . . . . . . . . 5493 1 180 . 1 1 38 38 PHE H H 1 8.411 0.02 . 1 . . . . . . . . 5493 1 181 . 1 1 38 38 PHE CA C 13 60.624 0.05 . 1 . . . . . . . . 5493 1 182 . 1 1 38 38 PHE CB C 13 39.660 0.05 . 1 . . . . . . . . 5493 1 183 . 1 1 38 38 PHE C C 13 176.287 0.05 . 1 . . . . . . . . 5493 1 184 . 1 1 39 39 ASN N N 15 112.697 0.04 . 1 . . . . . . . . 5493 1 185 . 1 1 39 39 ASN H H 1 8.360 0.02 . 1 . . . . . . . . 5493 1 186 . 1 1 39 39 ASN CA C 13 53.887 0.05 . 1 . . . . . . . . 5493 1 187 . 1 1 39 39 ASN CB C 13 37.870 0.05 . 1 . . . . . . . . 5493 1 188 . 1 1 39 39 ASN C C 13 175.700 0.05 . 1 . . . . . . . . 5493 1 189 . 1 1 40 40 ASN N N 15 115.978 0.04 . 1 . . . . . . . . 5493 1 190 . 1 1 40 40 ASN H H 1 7.272 0.02 . 1 . . . . . . . . 5493 1 191 . 1 1 40 40 ASN CA C 13 52.796 0.05 . 1 . . . . . . . . 5493 1 192 . 1 1 40 40 ASN CB C 13 38.669 0.05 . 1 . . . . . . . . 5493 1 193 . 1 1 40 40 ASN C C 13 176.150 0.05 . 1 . . . . . . . . 5493 1 194 . 1 1 41 41 PHE N N 15 117.602 0.04 . 1 . . . . . . . . 5493 1 195 . 1 1 41 41 PHE H H 1 6.820 0.02 . 1 . . . . . . . . 5493 1 196 . 1 1 41 41 PHE CA C 13 58.359 0.05 . 1 . . . . . . . . 5493 1 197 . 1 1 41 41 PHE CB C 13 38.921 0.05 . 1 . . . . . . . . 5493 1 198 . 1 1 43 43 HIS H H 1 8.654 0.02 . 1 . . . . . . . . 5493 1 199 . 1 1 43 43 HIS N N 15 120.928 0.04 . 1 . . . . . . . . 5493 1 200 . 1 1 43 43 HIS CA C 13 61.400 0.05 . 1 . . . . . . . . 5493 1 201 . 1 1 43 43 HIS CB C 13 34.400 0.05 . 1 . . . . . . . . 5493 1 202 . 1 1 43 43 HIS C C 13 178.008 0.05 . 1 . . . . . . . . 5493 1 203 . 1 1 44 44 GLU N N 15 120.639 0.04 . 1 . . . . . . . . 5493 1 204 . 1 1 44 44 GLU H H 1 7.853 0.02 . 1 . . . . . . . . 5493 1 205 . 1 1 44 44 GLU CA C 13 59.178 0.05 . 1 . . . . . . . . 5493 1 206 . 1 1 44 44 GLU CB C 13 28.703 0.05 . 1 . . . . . . . . 5493 1 207 . 1 1 44 44 GLU C C 13 178.000 0.05 . 1 . . . . . . . . 5493 1 208 . 1 1 45 45 GLN N N 15 118.807 0.04 . 1 . . . . . . . . 5493 1 209 . 1 1 45 45 GLN H H 1 9.168 0.02 . 1 . . . . . . . . 5493 1 210 . 1 1 45 45 GLN CA C 13 58.053 0.05 . 1 . . . . . . . . 5493 1 211 . 1 1 45 45 GLN CB C 13 26.929 0.05 . 1 . . . . . . . . 5493 1 212 . 1 1 45 45 GLN C C 13 178.715 0.05 . 1 . . . . . . . . 5493 1 213 . 1 1 46 46 ARG N N 15 115.958 0.04 . 1 . . . . . . . . 5493 1 214 . 1 1 46 46 ARG H H 1 7.133 0.02 . 1 . . . . . . . . 5493 1 215 . 1 1 46 46 ARG CA C 13 56.757 0.05 . 1 . . . . . . . . 5493 1 216 . 1 1 46 46 ARG CB C 13 29.286 0.05 . 1 . . . . . . . . 5493 1 217 . 1 1 46 46 ARG C C 13 178.981 0.05 . 1 . . . . . . . . 5493 1 218 . 1 1 47 47 LYS N N 15 118.922 0.04 . 1 . . . . . . . . 5493 1 219 . 1 1 47 47 LYS H H 1 7.333 0.02 . 1 . . . . . . . . 5493 1 220 . 1 1 47 47 LYS CA C 13 59.249 0.05 . 1 . . . . . . . . 5493 1 221 . 1 1 47 47 LYS CB C 13 31.075 0.05 . 1 . . . . . . . . 5493 1 222 . 1 1 47 47 LYS C C 13 177.954 0.05 . 1 . . . . . . . . 5493 1 223 . 1 1 48 48 ILE N N 15 118.333 0.04 . 1 . . . . . . . . 5493 1 224 . 1 1 48 48 ILE H H 1 7.693 0.02 . 1 . . . . . . . . 5493 1 225 . 1 1 48 48 ILE CA C 13 61.449 0.05 . 1 . . . . . . . . 5493 1 226 . 1 1 48 48 ILE CB C 13 34.608 0.05 . 1 . . . . . . . . 5493 1 227 . 1 1 49 49 GLU C C 13 175.770 0.05 . 1 . . . . . . . . 5493 1 228 . 1 1 50 50 PHE N N 15 119.188 0.04 . 1 . . . . . . . . 5493 1 229 . 1 1 50 50 PHE H H 1 7.983 0.02 . 1 . . . . . . . . 5493 1 230 . 1 1 50 50 PHE CA C 13 60.455 0.05 . 1 . . . . . . . . 5493 1 231 . 1 1 50 50 PHE CB C 13 38.550 0.05 . 1 . . . . . . . . 5493 1 232 . 1 1 50 50 PHE C C 13 178.545 0.05 . 1 . . . . . . . . 5493 1 233 . 1 1 51 51 LEU N N 15 121.020 0.04 . 1 . . . . . . . . 5493 1 234 . 1 1 51 51 LEU H H 1 8.535 0.02 . 1 . . . . . . . . 5493 1 235 . 1 1 51 51 LEU CA C 13 57.546 0.05 . 1 . . . . . . . . 5493 1 236 . 1 1 51 51 LEU CB C 13 41.193 0.05 . 1 . . . . . . . . 5493 1 237 . 1 1 51 51 LEU C C 13 177.621 0.05 . 1 . . . . . . . . 5493 1 238 . 1 1 52 52 ALA N N 15 119.867 0.04 . 1 . . . . . . . . 5493 1 239 . 1 1 52 52 ALA H H 1 9.076 0.02 . 1 . . . . . . . . 5493 1 240 . 1 1 52 52 ALA CA C 13 54.669 0.05 . 1 . . . . . . . . 5493 1 241 . 1 1 52 52 ALA CB C 13 18.287 0.05 . 1 . . . . . . . . 5493 1 242 . 1 1 52 52 ALA C C 13 178.863 0.05 . 1 . . . . . . . . 5493 1 243 . 1 1 53 53 GLY N N 15 102.430 0.04 . 1 . . . . . . . . 5493 1 244 . 1 1 53 53 GLY H H 1 8.384 0.02 . 1 . . . . . . . . 5493 1 245 . 1 1 53 53 GLY CA C 13 46.278 0.05 . 1 . . . . . . . . 5493 1 246 . 1 1 53 53 GLY C C 13 177.204 0.05 . 1 . . . . . . . . 5493 1 247 . 1 1 54 54 ARG N N 15 121.072 0.04 . 1 . . . . . . . . 5493 1 248 . 1 1 54 54 ARG H H 1 7.900 0.02 . 1 . . . . . . . . 5493 1 249 . 1 1 54 54 ARG CA C 13 56.099 0.05 . 1 . . . . . . . . 5493 1 250 . 1 1 54 54 ARG CB C 13 29.334 0.05 . 1 . . . . . . . . 5493 1 251 . 1 1 54 54 ARG C C 13 179.288 0.05 . 1 . . . . . . . . 5493 1 252 . 1 1 55 55 PHE N N 15 121.684 0.04 . 1 . . . . . . . . 5493 1 253 . 1 1 55 55 PHE H H 1 8.701 0.02 . 1 . . . . . . . . 5493 1 254 . 1 1 55 55 PHE CA C 13 60.958 0.05 . 1 . . . . . . . . 5493 1 255 . 1 1 55 55 PHE C C 13 177.205 0.05 . 1 . . . . . . . . 5493 1 256 . 1 1 56 56 ALA N N 15 117.801 0.04 . 1 . . . . . . . . 5493 1 257 . 1 1 56 56 ALA H H 1 8.131 0.02 . 1 . . . . . . . . 5493 1 258 . 1 1 56 56 ALA CA C 13 53.481 0.05 . 1 . . . . . . . . 5493 1 259 . 1 1 56 56 ALA CB C 13 15.700 0.05 . 1 . . . . . . . . 5493 1 260 . 1 1 56 56 ALA C C 13 179.288 0.05 . 1 . . . . . . . . 5493 1 261 . 1 1 57 57 THR N N 15 114.158 0.04 . 1 . . . . . . . . 5493 1 262 . 1 1 57 57 THR H H 1 7.623 0.02 . 1 . . . . . . . . 5493 1 263 . 1 1 57 57 THR CA C 13 65.381 0.05 . 1 . . . . . . . . 5493 1 264 . 1 1 57 57 THR CB C 13 68.200 0.05 . 1 . . . . . . . . 5493 1 265 . 1 1 57 57 THR C C 13 175.456 0.05 . 1 . . . . . . . . 5493 1 266 . 1 1 58 58 LYS N N 15 120.906 0.04 . 1 . . . . . . . . 5493 1 267 . 1 1 58 58 LYS H H 1 7.952 0.02 . 1 . . . . . . . . 5493 1 268 . 1 1 58 58 LYS CA C 13 59.075 0.05 . 1 . . . . . . . . 5493 1 269 . 1 1 58 58 LYS CB C 13 28.200 0.05 . 1 . . . . . . . . 5493 1 270 . 1 1 58 58 LYS C C 13 178.572 0.05 . 1 . . . . . . . . 5493 1 271 . 1 1 59 59 GLU N N 15 120.380 0.04 . 1 . . . . . . . . 5493 1 272 . 1 1 59 59 GLU H H 1 7.817 0.02 . 1 . . . . . . . . 5493 1 273 . 1 1 59 59 GLU CA C 13 58.790 0.05 . 1 . . . . . . . . 5493 1 274 . 1 1 59 59 GLU CB C 13 28.200 0.05 . 1 . . . . . . . . 5493 1 275 . 1 1 59 59 GLU C C 13 179.080 0.05 . 1 . . . . . . . . 5493 1 276 . 1 1 60 60 ALA N N 15 121.627 0.04 . 1 . . . . . . . . 5493 1 277 . 1 1 60 60 ALA H H 1 8.509 0.02 . 1 . . . . . . . . 5493 1 278 . 1 1 60 60 ALA CA C 13 55.437 0.05 . 1 . . . . . . . . 5493 1 279 . 1 1 60 60 ALA CB C 13 15.700 0.05 . 1 . . . . . . . . 5493 1 280 . 1 1 60 60 ALA C C 13 179.002 0.05 . 1 . . . . . . . . 5493 1 281 . 1 1 61 61 PHE N N 15 118.040 0.04 . 1 . . . . . . . . 5493 1 282 . 1 1 61 61 PHE H H 1 8.780 0.02 . 1 . . . . . . . . 5493 1 283 . 1 1 61 61 PHE CA C 13 60.973 0.05 . 1 . . . . . . . . 5493 1 284 . 1 1 61 61 PHE CB C 13 37.625 0.05 . 1 . . . . . . . . 5493 1 285 . 1 1 61 61 PHE C C 13 175.604 0.05 . 1 . . . . . . . . 5493 1 286 . 1 1 62 62 SER N N 15 113.730 0.04 . 1 . . . . . . . . 5493 1 287 . 1 1 62 62 SER H H 1 8.006 0.02 . 1 . . . . . . . . 5493 1 288 . 1 1 62 62 SER CA C 13 61.260 0.05 . 1 . . . . . . . . 5493 1 289 . 1 1 62 62 SER CB C 13 62.870 0.05 . 1 . . . . . . . . 5493 1 290 . 1 1 62 62 SER C C 13 179.100 0.05 . 1 . . . . . . . . 5493 1 291 . 1 1 63 63 LYS N N 15 121.037 0.04 . 1 . . . . . . . . 5493 1 292 . 1 1 63 63 LYS H H 1 8.053 0.02 . 1 . . . . . . . . 5493 1 293 . 1 1 63 63 LYS CA C 13 58.760 0.05 . 1 . . . . . . . . 5493 1 294 . 1 1 63 63 LYS CB C 13 32.170 0.05 . 1 . . . . . . . . 5493 1 295 . 1 1 63 63 LYS C C 13 178.266 0.05 . 1 . . . . . . . . 5493 1 296 . 1 1 64 64 ALA N N 15 121.047 0.04 . 1 . . . . . . . . 5493 1 297 . 1 1 64 64 ALA H H 1 7.606 0.02 . 1 . . . . . . . . 5493 1 298 . 1 1 64 64 ALA CA C 13 53.936 0.05 . 1 . . . . . . . . 5493 1 299 . 1 1 64 64 ALA CB C 13 17.325 0.05 . 1 . . . . . . . . 5493 1 300 . 1 1 64 64 ALA C C 13 178.432 0.05 . 1 . . . . . . . . 5493 1 301 . 1 1 65 65 LEU N N 15 116.806 0.04 . 1 . . . . . . . . 5493 1 302 . 1 1 65 65 LEU H H 1 7.752 0.02 . 1 . . . . . . . . 5493 1 303 . 1 1 65 65 LEU CA C 13 56.192 0.05 . 1 . . . . . . . . 5493 1 304 . 1 1 65 65 LEU CB C 13 41.228 0.05 . 1 . . . . . . . . 5493 1 305 . 1 1 65 65 LEU C C 13 179.539 0.05 . 1 . . . . . . . . 5493 1 306 . 1 1 66 66 GLY N N 15 105.042 0.04 . 1 . . . . . . . . 5493 1 307 . 1 1 66 66 GLY H H 1 7.509 0.02 . 1 . . . . . . . . 5493 1 308 . 1 1 66 66 GLY CA C 13 44.381 0.05 . 1 . . . . . . . . 5493 1 309 . 1 1 66 66 GLY C C 13 174.426 0.05 . 1 . . . . . . . . 5493 1 310 . 1 1 67 67 THR N N 15 112.524 0.04 . 1 . . . . . . . . 5493 1 311 . 1 1 67 67 THR H H 1 8.284 0.02 . 1 . . . . . . . . 5493 1 312 . 1 1 67 67 THR CA C 13 61.898 0.05 . 1 . . . . . . . . 5493 1 313 . 1 1 67 67 THR CB C 13 68.820 0.05 . 1 . . . . . . . . 5493 1 314 . 1 1 67 67 THR C C 13 175.721 0.05 . 1 . . . . . . . . 5493 1 315 . 1 1 68 68 GLY N N 15 109.544 0.04 . 1 . . . . . . . . 5493 1 316 . 1 1 68 68 GLY H H 1 8.432 0.02 . 1 . . . . . . . . 5493 1 317 . 1 1 68 68 GLY CA C 13 45.226 0.05 . 1 . . . . . . . . 5493 1 318 . 1 1 68 68 GLY C C 13 174.515 0.05 . 1 . . . . . . . . 5493 1 319 . 1 1 69 69 LEU N N 15 120.430 0.04 . 1 . . . . . . . . 5493 1 320 . 1 1 69 69 LEU H H 1 8.327 0.02 . 1 . . . . . . . . 5493 1 321 . 1 1 69 69 LEU CA C 13 54.895 0.05 . 1 . . . . . . . . 5493 1 322 . 1 1 69 69 LEU CB C 13 40.802 0.05 . 1 . . . . . . . . 5493 1 323 . 1 1 69 69 LEU C C 13 178.323 0.05 . 1 . . . . . . . . 5493 1 324 . 1 1 70 70 GLY N N 15 107.956 0.04 . 1 . . . . . . . . 5493 1 325 . 1 1 70 70 GLY H H 1 8.350 0.02 . 1 . . . . . . . . 5493 1 326 . 1 1 70 70 GLY CA C 13 44.990 0.05 . 1 . . . . . . . . 5493 1 327 . 1 1 70 70 GLY C C 13 174.195 0.05 . 1 . . . . . . . . 5493 1 328 . 1 1 71 71 LYS N N 15 119.219 0.04 . 1 . . . . . . . . 5493 1 329 . 1 1 71 71 LYS H H 1 7.635 0.02 . 1 . . . . . . . . 5493 1 330 . 1 1 71 71 LYS CA C 13 55.515 0.05 . 1 . . . . . . . . 5493 1 331 . 1 1 71 71 LYS CB C 13 31.890 0.05 . 1 . . . . . . . . 5493 1 332 . 1 1 71 71 LYS C C 13 175.854 0.05 . 1 . . . . . . . . 5493 1 333 . 1 1 72 72 HIS N N 15 119.418 0.04 . 1 . . . . . . . . 5493 1 334 . 1 1 72 72 HIS H H 1 8.229 0.02 . 1 . . . . . . . . 5493 1 335 . 1 1 72 72 HIS CA C 13 55.336 0.05 . 1 . . . . . . . . 5493 1 336 . 1 1 72 72 HIS CB C 13 29.897 0.05 . 1 . . . . . . . . 5493 1 337 . 1 1 72 72 HIS C C 13 174.857 0.05 . 1 . . . . . . . . 5493 1 338 . 1 1 73 73 VAL N N 15 122.993 0.04 . 1 . . . . . . . . 5493 1 339 . 1 1 73 73 VAL H H 1 7.919 0.02 . 1 . . . . . . . . 5493 1 340 . 1 1 73 73 VAL CA C 13 61.070 0.05 . 1 . . . . . . . . 5493 1 341 . 1 1 73 73 VAL CB C 13 31.828 0.05 . 1 . . . . . . . . 5493 1 342 . 1 1 73 73 VAL C C 13 174.434 0.05 . 1 . . . . . . . . 5493 1 343 . 1 1 74 74 ALA N N 15 129.774 0.04 . 1 . . . . . . . . 5493 1 344 . 1 1 74 74 ALA H H 1 8.865 0.02 . 1 . . . . . . . . 5493 1 345 . 1 1 74 74 ALA CA C 13 50.333 0.05 . 1 . . . . . . . . 5493 1 346 . 1 1 74 74 ALA CB C 13 18.796 0.05 . 1 . . . . . . . . 5493 1 347 . 1 1 74 74 ALA C C 13 179.087 0.05 . 1 . . . . . . . . 5493 1 348 . 1 1 75 75 PHE N N 15 122.170 0.04 . 1 . . . . . . . . 5493 1 349 . 1 1 75 75 PHE H H 1 9.037 0.02 . 1 . . . . . . . . 5493 1 350 . 1 1 75 75 PHE CA C 13 58.509 0.05 . 1 . . . . . . . . 5493 1 351 . 1 1 75 75 PHE CB C 13 35.100 0.05 . 1 . . . . . . . . 5493 1 352 . 1 1 75 75 PHE C C 13 177.254 0.05 . 1 . . . . . . . . 5493 1 353 . 1 1 76 76 ASN N N 15 111.200 0.04 . 1 . . . . . . . . 5493 1 354 . 1 1 76 76 ASN H H 1 7.877 0.02 . 1 . . . . . . . . 5493 1 355 . 1 1 76 76 ASN CA C 13 53.121 0.05 . 1 . . . . . . . . 5493 1 356 . 1 1 76 76 ASN CB C 13 35.393 0.05 . 1 . . . . . . . . 5493 1 357 . 1 1 76 76 ASN C C 13 173.624 0.05 . 1 . . . . . . . . 5493 1 358 . 1 1 77 77 ASP N N 15 116.098 0.04 . 1 . . . . . . . . 5493 1 359 . 1 1 77 77 ASP H H 1 7.685 0.02 . 1 . . . . . . . . 5493 1 360 . 1 1 77 77 ASP CA C 13 53.696 0.05 . 1 . . . . . . . . 5493 1 361 . 1 1 77 77 ASP CB C 13 41.722 0.05 . 1 . . . . . . . . 5493 1 362 . 1 1 77 77 ASP C C 13 176.003 0.05 . 1 . . . . . . . . 5493 1 363 . 1 1 78 78 ILE N N 15 121.728 0.04 . 1 . . . . . . . . 5493 1 364 . 1 1 78 78 ILE H H 1 7.136 0.02 . 1 . . . . . . . . 5493 1 365 . 1 1 78 78 ILE CA C 13 59.185 0.05 . 1 . . . . . . . . 5493 1 366 . 1 1 78 78 ILE CB C 13 37.347 0.05 . 1 . . . . . . . . 5493 1 367 . 1 1 78 78 ILE C C 13 172.983 0.05 . 1 . . . . . . . . 5493 1 368 . 1 1 79 79 ASP N N 15 126.458 0.04 . 1 . . . . . . . . 5493 1 369 . 1 1 79 79 ASP H H 1 8.709 0.02 . 1 . . . . . . . . 5493 1 370 . 1 1 79 79 ASP CA C 13 53.042 0.05 . 1 . . . . . . . . 5493 1 371 . 1 1 79 79 ASP CB C 13 41.584 0.05 . 1 . . . . . . . . 5493 1 372 . 1 1 79 79 ASP C C 13 174.539 0.05 . 1 . . . . . . . . 5493 1 373 . 1 1 80 80 CYS N N 15 126.785 0.04 . 1 . . . . . . . . 5493 1 374 . 1 1 80 80 CYS H H 1 7.959 0.02 . 1 . . . . . . . . 5493 1 375 . 1 1 80 80 CYS CA C 13 56.170 0.05 . 1 . . . . . . . . 5493 1 376 . 1 1 80 80 CYS CB C 13 25.600 0.05 . 1 . . . . . . . . 5493 1 377 . 1 1 90 90 ILE H H 1 7.500 0.04 . 1 . . . . . . . . 5493 1 378 . 1 1 90 90 ILE N N 15 118.060 0.02 . 1 . . . . . . . . 5493 1 379 . 1 1 90 90 ILE CA C 13 59.450 0.05 . 1 . . . . . . . . 5493 1 380 . 1 1 90 90 ILE CB C 13 43.200 0.05 . 1 . . . . . . . . 5493 1 381 . 1 1 90 90 ILE C C 13 173.903 0.05 . 1 . . . . . . . . 5493 1 382 . 1 1 91 91 ASP N N 15 126.213 0.04 . 1 . . . . . . . . 5493 1 383 . 1 1 91 91 ASP H H 1 9.465 0.02 . 1 . . . . . . . . 5493 1 384 . 1 1 91 91 ASP CA C 13 52.640 0.05 . 1 . . . . . . . . 5493 1 385 . 1 1 91 91 ASP CB C 13 40.792 0.05 . 1 . . . . . . . . 5493 1 386 . 1 1 91 91 ASP C C 13 174.720 0.05 . 1 . . . . . . . . 5493 1 387 . 1 1 92 92 TYR N N 15 126.071 0.04 . 1 . . . . . . . . 5493 1 388 . 1 1 92 92 TYR H H 1 9.369 0.02 . 1 . . . . . . . . 5493 1 389 . 1 1 92 92 TYR CA C 13 58.422 0.05 . 1 . . . . . . . . 5493 1 390 . 1 1 92 92 TYR CB C 13 40.974 0.05 . 1 . . . . . . . . 5493 1 391 . 1 1 92 92 TYR C C 13 173.415 0.05 . 1 . . . . . . . . 5493 1 392 . 1 1 93 93 GLU N N 15 127.302 0.04 . 1 . . . . . . . . 5493 1 393 . 1 1 93 93 GLU H H 1 8.033 0.02 . 1 . . . . . . . . 5493 1 394 . 1 1 93 93 GLU CA C 13 57.879 0.05 . 1 . . . . . . . . 5493 1 395 . 1 1 93 93 GLU CB C 13 28.329 0.05 . 1 . . . . . . . . 5493 1 396 . 1 1 93 93 GLU C C 13 176.199 0.05 . 1 . . . . . . . . 5493 1 397 . 1 1 94 94 GLY N N 15 111.484 0.04 . 1 . . . . . . . . 5493 1 398 . 1 1 94 94 GLY H H 1 8.578 0.02 . 1 . . . . . . . . 5493 1 399 . 1 1 94 94 GLY CA C 13 43.855 0.05 . 1 . . . . . . . . 5493 1 400 . 1 1 94 94 GLY C C 13 173.996 0.05 . 1 . . . . . . . . 5493 1 401 . 1 1 95 95 PHE N N 15 116.871 0.04 . 1 . . . . . . . . 5493 1 402 . 1 1 95 95 PHE H H 1 8.164 0.02 . 1 . . . . . . . . 5493 1 403 . 1 1 95 95 PHE CA C 13 56.063 0.05 . 1 . . . . . . . . 5493 1 404 . 1 1 95 95 PHE CB C 13 42.613 0.05 . 1 . . . . . . . . 5493 1 405 . 1 1 95 95 PHE C C 13 175.048 0.05 . 1 . . . . . . . . 5493 1 406 . 1 1 96 96 ILE N N 15 122.748 0.04 . 1 . . . . . . . . 5493 1 407 . 1 1 96 96 ILE H H 1 9.156 0.02 . 1 . . . . . . . . 5493 1 408 . 1 1 96 96 ILE CA C 13 61.045 0.05 . 1 . . . . . . . . 5493 1 409 . 1 1 96 96 ILE CB C 13 37.454 0.05 . 1 . . . . . . . . 5493 1 410 . 1 1 96 96 ILE C C 13 174.887 0.05 . 1 . . . . . . . . 5493 1 411 . 1 1 97 97 VAL N N 15 126.945 0.04 . 1 . . . . . . . . 5493 1 412 . 1 1 97 97 VAL H H 1 8.807 0.02 . 1 . . . . . . . . 5493 1 413 . 1 1 97 97 VAL CA C 13 60.795 0.05 . 1 . . . . . . . . 5493 1 414 . 1 1 97 97 VAL CB C 13 30.760 0.05 . 1 . . . . . . . . 5493 1 415 . 1 1 97 97 VAL C C 13 175.013 0.05 . 1 . . . . . . . . 5493 1 416 . 1 1 98 98 HIS N N 15 127.609 0.04 . 1 . . . . . . . . 5493 1 417 . 1 1 98 98 HIS H H 1 8.837 0.02 . 1 . . . . . . . . 5493 1 418 . 1 1 98 98 HIS CA C 13 54.196 0.05 . 1 . . . . . . . . 5493 1 419 . 1 1 98 98 HIS CB C 13 31.887 0.05 . 1 . . . . . . . . 5493 1 420 . 1 1 98 98 HIS C C 13 174.208 0.05 . 1 . . . . . . . . 5493 1 421 . 1 1 99 99 VAL N N 15 121.684 0.04 . 1 . . . . . . . . 5493 1 422 . 1 1 99 99 VAL H H 1 8.701 0.02 . 1 . . . . . . . . 5493 1 423 . 1 1 99 99 VAL CA C 13 59.379 0.05 . 1 . . . . . . . . 5493 1 424 . 1 1 99 99 VAL CB C 13 34.156 0.05 . 1 . . . . . . . . 5493 1 425 . 1 1 99 99 VAL C C 13 175.046 0.05 . 1 . . . . . . . . 5493 1 426 . 1 1 100 100 SER N N 15 118.020 0.04 . 1 . . . . . . . . 5493 1 427 . 1 1 100 100 SER H H 1 8.590 0.02 . 1 . . . . . . . . 5493 1 428 . 1 1 100 100 SER CA C 13 57.115 0.05 . 1 . . . . . . . . 5493 1 429 . 1 1 100 100 SER CB C 13 63.580 0.05 . 1 . . . . . . . . 5493 1 430 . 1 1 100 100 SER C C 13 171.530 0.05 . 1 . . . . . . . . 5493 1 431 . 1 1 101 101 ILE N N 15 124.154 0.04 . 1 . . . . . . . . 5493 1 432 . 1 1 101 101 ILE H H 1 7.839 0.02 . 1 . . . . . . . . 5493 1 433 . 1 1 101 101 ILE CA C 13 59.214 0.05 . 1 . . . . . . . . 5493 1 434 . 1 1 101 101 ILE CB C 13 40.700 0.05 . 1 . . . . . . . . 5493 1 435 . 1 1 101 101 ILE C C 13 175.384 0.05 . 1 . . . . . . . . 5493 1 436 . 1 1 102 102 SER N N 15 118.629 0.04 . 1 . . . . . . . . 5493 1 437 . 1 1 102 102 SER H H 1 8.697 0.02 . 1 . . . . . . . . 5493 1 438 . 1 1 102 102 SER CA C 13 56.448 0.05 . 1 . . . . . . . . 5493 1 439 . 1 1 102 102 SER CB C 13 64.450 0.05 . 1 . . . . . . . . 5493 1 440 . 1 1 102 102 SER C C 13 174.193 0.05 . 1 . . . . . . . . 5493 1 441 . 1 1 103 103 HIS N N 15 121.006 0.04 . 1 . . . . . . . . 5493 1 442 . 1 1 103 103 HIS H H 1 7.493 0.02 . 1 . . . . . . . . 5493 1 443 . 1 1 103 103 HIS CA C 13 55.423 0.05 . 1 . . . . . . . . 5493 1 444 . 1 1 103 103 HIS CB C 13 31.826 0.05 . 1 . . . . . . . . 5493 1 445 . 1 1 103 103 HIS C C 13 174.771 0.05 . 1 . . . . . . . . 5493 1 446 . 1 1 104 104 THR N N 15 113.506 0.04 . 1 . . . . . . . . 5493 1 447 . 1 1 104 104 THR H H 1 9.086 0.02 . 1 . . . . . . . . 5493 1 448 . 1 1 104 104 THR CA C 13 59.606 0.05 . 1 . . . . . . . . 5493 1 449 . 1 1 104 104 THR CB C 13 69.110 0.05 . 1 . . . . . . . . 5493 1 450 . 1 1 104 104 THR C C 13 173.877 0.05 . 1 . . . . . . . . 5493 1 451 . 1 1 105 105 GLU N N 15 116.733 0.04 . 1 . . . . . . . . 5493 1 452 . 1 1 105 105 GLU H H 1 8.280 0.02 . 1 . . . . . . . . 5493 1 453 . 1 1 105 105 GLU CA C 13 59.250 0.05 . 1 . . . . . . . . 5493 1 454 . 1 1 105 105 GLU CB C 13 29.080 0.05 . 1 . . . . . . . . 5493 1 455 . 1 1 105 105 GLU C C 13 175.930 0.05 . 1 . . . . . . . . 5493 1 456 . 1 1 106 106 HIS N N 15 121.595 0.04 . 1 . . . . . . . . 5493 1 457 . 1 1 106 106 HIS H H 1 8.326 0.02 . 1 . . . . . . . . 5493 1 458 . 1 1 106 106 HIS CA C 13 55.670 0.05 . 1 . . . . . . . . 5493 1 459 . 1 1 106 106 HIS CB C 13 30.550 0.05 . 1 . . . . . . . . 5493 1 460 . 1 1 106 106 HIS C C 13 175.355 0.05 . 1 . . . . . . . . 5493 1 461 . 1 1 107 107 TYR N N 15 118.333 0.04 . 1 . . . . . . . . 5493 1 462 . 1 1 107 107 TYR H H 1 7.663 0.02 . 1 . . . . . . . . 5493 1 463 . 1 1 107 107 TYR CA C 13 57.170 0.05 . 1 . . . . . . . . 5493 1 464 . 1 1 107 107 TYR CB C 13 42.200 0.05 . 1 . . . . . . . . 5493 1 465 . 1 1 107 107 TYR C C 13 173.527 0.05 . 1 . . . . . . . . 5493 1 466 . 1 1 108 108 ALA N N 15 121.120 0.04 . 1 . . . . . . . . 5493 1 467 . 1 1 108 108 ALA H H 1 9.117 0.02 . 1 . . . . . . . . 5493 1 468 . 1 1 108 108 ALA CA C 13 49.511 0.05 . 1 . . . . . . . . 5493 1 469 . 1 1 108 108 ALA CB C 13 21.284 0.05 . 1 . . . . . . . . 5493 1 470 . 1 1 108 108 ALA C C 13 174.239 0.05 . 1 . . . . . . . . 5493 1 471 . 1 1 109 109 MET N N 15 118.229 0.04 . 1 . . . . . . . . 5493 1 472 . 1 1 109 109 MET H H 1 9.068 0.02 . 1 . . . . . . . . 5493 1 473 . 1 1 109 109 MET CA C 13 53.017 0.05 . 1 . . . . . . . . 5493 1 474 . 1 1 109 109 MET CB C 13 35.961 0.05 . 1 . . . . . . . . 5493 1 475 . 1 1 109 109 MET C C 13 173.108 0.05 . 1 . . . . . . . . 5493 1 476 . 1 1 110 110 SER N N 15 114.419 0.04 . 1 . . . . . . . . 5493 1 477 . 1 1 110 110 SER H H 1 8.248 0.02 . 1 . . . . . . . . 5493 1 478 . 1 1 110 110 SER CA C 13 55.013 0.05 . 1 . . . . . . . . 5493 1 479 . 1 1 110 110 SER CB C 13 63.914 0.05 . 1 . . . . . . . . 5493 1 480 . 1 1 110 110 SER C C 13 172.305 0.05 . 1 . . . . . . . . 5493 1 481 . 1 1 111 111 GLN N N 15 123.910 0.04 . 1 . . . . . . . . 5493 1 482 . 1 1 111 111 GLN H H 1 8.623 0.02 . 1 . . . . . . . . 5493 1 483 . 1 1 111 111 GLN CA C 13 53.039 0.05 . 1 . . . . . . . . 5493 1 484 . 1 1 111 111 GLN CB C 13 31.581 0.05 . 1 . . . . . . . . 5493 1 485 . 1 1 111 111 GLN C C 13 173.081 0.05 . 1 . . . . . . . . 5493 1 486 . 1 1 112 112 VAL N N 15 121.444 0.04 . 1 . . . . . . . . 5493 1 487 . 1 1 112 112 VAL H H 1 8.854 0.02 . 1 . . . . . . . . 5493 1 488 . 1 1 112 112 VAL CA C 13 59.157 0.05 . 1 . . . . . . . . 5493 1 489 . 1 1 112 112 VAL CB C 13 34.950 0.05 . 1 . . . . . . . . 5493 1 490 . 1 1 112 112 VAL C C 13 175.505 0.05 . 1 . . . . . . . . 5493 1 491 . 1 1 113 113 VAL N N 15 125.012 0.04 . 1 . . . . . . . . 5493 1 492 . 1 1 113 113 VAL H H 1 8.953 0.02 . 1 . . . . . . . . 5493 1 493 . 1 1 113 113 VAL CA C 13 61.017 0.05 . 1 . . . . . . . . 5493 1 494 . 1 1 113 113 VAL CB C 13 34.670 0.05 . 1 . . . . . . . . 5493 1 495 . 1 1 113 113 VAL C C 13 173.906 0.05 . 1 . . . . . . . . 5493 1 496 . 1 1 114 114 LEU N N 15 124.884 0.04 . 1 . . . . . . . . 5493 1 497 . 1 1 114 114 LEU H H 1 8.463 0.02 . 1 . . . . . . . . 5493 1 498 . 1 1 114 114 LEU CA C 13 52.411 0.05 . 1 . . . . . . . . 5493 1 499 . 1 1 114 114 LEU CB C 13 43.032 0.05 . 1 . . . . . . . . 5493 1 500 . 1 1 114 114 LEU C C 13 176.160 0.05 . 1 . . . . . . . . 5493 1 501 . 1 1 115 115 GLU N N 15 124.499 0.04 . 1 . . . . . . . . 5493 1 502 . 1 1 115 115 GLU H H 1 9.702 0.02 . 1 . . . . . . . . 5493 1 503 . 1 1 115 115 GLU CA C 13 54.341 0.05 . 1 . . . . . . . . 5493 1 504 . 1 1 115 115 GLU CB C 13 33.277 0.05 . 1 . . . . . . . . 5493 1 505 . 1 1 115 115 GLU C C 13 175.592 0.05 . 1 . . . . . . . . 5493 1 506 . 1 1 116 116 LYS N N 15 121.781 0.04 . 1 . . . . . . . . 5493 1 507 . 1 1 116 116 LYS H H 1 8.760 0.02 . 1 . . . . . . . . 5493 1 508 . 1 1 116 116 LYS CA C 13 55.956 0.05 . 1 . . . . . . . . 5493 1 509 . 1 1 116 116 LYS CB C 13 32.914 0.05 . 1 . . . . . . . . 5493 1 510 . 1 1 116 116 LYS C C 13 176.202 0.05 . 1 . . . . . . . . 5493 1 511 . 1 1 117 117 SER N N 15 117.443 0.04 . 1 . . . . . . . . 5493 1 512 . 1 1 117 117 SER H H 1 8.141 0.02 . 1 . . . . . . . . 5493 1 513 . 1 1 117 117 SER CA C 13 57.554 0.05 . 1 . . . . . . . . 5493 1 514 . 1 1 117 117 SER CB C 13 63.089 0.05 . 1 . . . . . . . . 5493 1 515 . 1 1 117 117 SER C C 13 173.860 0.05 . 1 . . . . . . . . 5493 1 516 . 1 1 118 118 ALA N N 15 125.797 0.04 . 1 . . . . . . . . 5493 1 517 . 1 1 118 118 ALA H H 1 8.137 0.02 . 1 . . . . . . . . 5493 1 518 . 1 1 118 118 ALA CA C 13 51.725 0.05 . 1 . . . . . . . . 5493 1 519 . 1 1 118 118 ALA CB C 13 18.655 0.05 . 1 . . . . . . . . 5493 1 520 . 1 1 118 118 ALA C C 13 176.011 0.05 . 1 . . . . . . . . 5493 1 521 . 1 1 119 119 PHE N N 15 122.921 0.04 . 1 . . . . . . . . 5493 1 522 . 1 1 119 119 PHE H H 1 7.573 0.02 . 1 . . . . . . . . 5493 1 523 . 1 1 119 119 PHE CA C 13 58.246 0.05 . 1 . . . . . . . . 5493 1 524 . 1 1 119 119 PHE CB C 13 39.422 0.05 . 1 . . . . . . . . 5493 1 stop_ save_