data_18836 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18836 _Entry.Title ; Backbone assignments of 8M urea denatured S-YibK-C variant from Haemophilus influenzae (HI0766) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-12 _Entry.Accession_date 2012-11-12 _Entry.Last_release_date 2012-11-14 _Entry.Original_release_date 2012-11-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Characterisation of knotted proteins in chemically denatured states' _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.ORCID _Entry_author.Entry_ID 1 'Shu-Ju Micky' Hsieh . . . . 18836 2 'Chih-Ta Henry' Chien . . . . 18836 3 'Shang-Te Danny' Hsu . . . . 18836 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18836 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 387 18836 '15N chemical shifts' 145 18836 '1H chemical shifts' 283 18836 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 . . 2019-08-30 . original BMRB . 18836 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18836 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23853076 _Citation.Full_citation . _Citation.Title ; Backbone 1H, 13C and 15N assignments of YibK and avariant containing a unique cysteine residue at C-terminus in 8 M urea-denatured states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 8 _Citation.Journal_issue 2 _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 439 _Citation.Page_last 442 _Citation.Year 2014 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Shu-Ju Micky' Hsieh . . . . 18836 1 2 Anna Mallam . L. . . 18836 1 3 Sophie Jackson . E. . . 18836 1 4 'Shang-Te Danny' Hsu . . . . 18836 1 stop_ save_ save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 18836 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20393125 _Citation.Full_citation . _Citation.Title ; Experimental detection of knotted conformations in denatured proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 107 _Citation.Journal_issue 18 _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 8189 _Citation.Page_last 8194 _Citation.Year 2010 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 AL Mallam . . . . 18836 2 2 JM Rogers . . . . 18836 2 3 SE Jackson . . . . 18836 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18836 _Assembly.ID 1 _Assembly.Name S-YibK-C _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 S-YibK-C 1 $S-YibK-C A . yes native no no . . . 18836 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S-YibK-C _Entity.Sf_category entity _Entity.Sf_framecode S-YibK-C _Entity.Entry_ID 18836 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S-YibK-C _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 ; MSGSMLDIVLYEPEIPQNTG NIIRLAANTGFRLHLIEPLG FTWDDKRLRRSGLDYHEFAE IKRHKTFEAFLESEKPKRLF ALTTKGAPAHSQVKFKLGDY LMFGPETRGIPMSILNEMPM EQKIRIPMTANSRSMNLSNS VAVTVYEAWRQLGYKGAVNL PEVKGSC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 167 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; C26A C87A MSGS-wildtype-GSC ; _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 . 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 -3 MET . 18836 1 2 -2 SER . 18836 1 3 -1 GLY . 18836 1 4 0 SER . 18836 1 5 1 MET . 18836 1 6 2 LEU . 18836 1 7 3 ASP . 18836 1 8 4 ILE . 18836 1 9 5 VAL . 18836 1 10 6 LEU . 18836 1 11 7 TYR . 18836 1 12 8 GLU . 18836 1 13 9 PRO . 18836 1 14 10 GLU . 18836 1 15 11 ILE . 18836 1 16 12 PRO . 18836 1 17 13 GLN . 18836 1 18 14 ASN . 18836 1 19 15 THR . 18836 1 20 16 GLY . 18836 1 21 17 ASN . 18836 1 22 18 ILE . 18836 1 23 19 ILE . 18836 1 24 20 ARG . 18836 1 25 21 LEU . 18836 1 26 22 ALA . 18836 1 27 23 ALA . 18836 1 28 24 ASN . 18836 1 29 25 THR . 18836 1 30 26 GLY . 18836 1 31 27 PHE . 18836 1 32 28 ARG . 18836 1 33 29 LEU . 18836 1 34 30 HIS . 18836 1 35 31 LEU . 18836 1 36 32 ILE . 18836 1 37 33 GLU . 18836 1 38 34 PRO . 18836 1 39 35 LEU . 18836 1 40 36 GLY . 18836 1 41 37 PHE . 18836 1 42 38 THR . 18836 1 43 39 TRP . 18836 1 44 40 ASP . 18836 1 45 41 ASP . 18836 1 46 42 LYS . 18836 1 47 43 ARG . 18836 1 48 44 LEU . 18836 1 49 45 ARG . 18836 1 50 46 ARG . 18836 1 51 47 SER . 18836 1 52 48 GLY . 18836 1 53 49 LEU . 18836 1 54 50 ASP . 18836 1 55 51 TYR . 18836 1 56 52 HIS . 18836 1 57 53 GLU . 18836 1 58 54 PHE . 18836 1 59 55 ALA . 18836 1 60 56 GLU . 18836 1 61 57 ILE . 18836 1 62 58 LYS . 18836 1 63 59 ARG . 18836 1 64 60 HIS . 18836 1 65 61 LYS . 18836 1 66 62 THR . 18836 1 67 63 PHE . 18836 1 68 64 GLU . 18836 1 69 65 ALA . 18836 1 70 66 PHE . 18836 1 71 67 LEU . 18836 1 72 68 GLU . 18836 1 73 69 SER . 18836 1 74 70 GLU . 18836 1 75 71 LYS . 18836 1 76 72 PRO . 18836 1 77 73 LYS . 18836 1 78 74 ARG . 18836 1 79 75 LEU . 18836 1 80 76 PHE . 18836 1 81 77 ALA . 18836 1 82 78 LEU . 18836 1 83 79 THR . 18836 1 84 80 THR . 18836 1 85 81 LYS . 18836 1 86 82 GLY . 18836 1 87 83 ALA . 18836 1 88 84 PRO . 18836 1 89 85 ALA . 18836 1 90 86 HIS . 18836 1 91 87 SER . 18836 1 92 88 GLN . 18836 1 93 89 VAL . 18836 1 94 90 LYS . 18836 1 95 91 PHE . 18836 1 96 92 LYS . 18836 1 97 93 LEU . 18836 1 98 94 GLY . 18836 1 99 95 ASP . 18836 1 100 96 TYR . 18836 1 101 97 LEU . 18836 1 102 98 MET . 18836 1 103 99 PHE . 18836 1 104 100 GLY . 18836 1 105 101 PRO . 18836 1 106 102 GLU . 18836 1 107 103 THR . 18836 1 108 104 ARG . 18836 1 109 105 GLY . 18836 1 110 106 ILE . 18836 1 111 107 PRO . 18836 1 112 108 MET . 18836 1 113 109 SER . 18836 1 114 110 ILE . 18836 1 115 111 LEU . 18836 1 116 112 ASN . 18836 1 117 113 GLU . 18836 1 118 114 MET . 18836 1 119 115 PRO . 18836 1 120 116 MET . 18836 1 121 117 GLU . 18836 1 122 118 GLN . 18836 1 123 119 LYS . 18836 1 124 120 ILE . 18836 1 125 121 ARG . 18836 1 126 122 ILE . 18836 1 127 123 PRO . 18836 1 128 124 MET . 18836 1 129 125 THR . 18836 1 130 126 ALA . 18836 1 131 127 ASN . 18836 1 132 128 SER . 18836 1 133 129 ARG . 18836 1 134 130 SER . 18836 1 135 131 MET . 18836 1 136 132 ASN . 18836 1 137 133 LEU . 18836 1 138 134 SER . 18836 1 139 135 ASN . 18836 1 140 136 SER . 18836 1 141 137 VAL . 18836 1 142 138 ALA . 18836 1 143 139 VAL . 18836 1 144 140 THR . 18836 1 145 141 VAL . 18836 1 146 142 TYR . 18836 1 147 143 GLU . 18836 1 148 144 ALA . 18836 1 149 145 TRP . 18836 1 150 146 ARG . 18836 1 151 147 GLN . 18836 1 152 148 LEU . 18836 1 153 149 GLY . 18836 1 154 150 TYR . 18836 1 155 151 LYS . 18836 1 156 152 GLY . 18836 1 157 153 ALA . 18836 1 158 154 VAL . 18836 1 159 155 ASN . 18836 1 160 156 LEU . 18836 1 161 157 PRO . 18836 1 162 158 GLU . 18836 1 163 159 VAL . 18836 1 164 160 LYS . 18836 1 165 161 GLY . 18836 1 166 162 SER . 18836 1 167 163 CYS . 18836 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 18836 1 . SER 2 2 18836 1 . GLY 3 3 18836 1 . SER 4 4 18836 1 . MET 5 5 18836 1 . LEU 6 6 18836 1 . ASP 7 7 18836 1 . ILE 8 8 18836 1 . VAL 9 9 18836 1 . LEU 10 10 18836 1 . TYR 11 11 18836 1 . GLU 12 12 18836 1 . PRO 13 13 18836 1 . GLU 14 14 18836 1 . ILE 15 15 18836 1 . PRO 16 16 18836 1 . GLN 17 17 18836 1 . ASN 18 18 18836 1 . THR 19 19 18836 1 . GLY 20 20 18836 1 . ASN 21 21 18836 1 . ILE 22 22 18836 1 . ILE 23 23 18836 1 . ARG 24 24 18836 1 . LEU 25 25 18836 1 . ALA 26 26 18836 1 . ALA 27 27 18836 1 . ASN 28 28 18836 1 . THR 29 29 18836 1 . GLY 30 30 18836 1 . PHE 31 31 18836 1 . ARG 32 32 18836 1 . LEU 33 33 18836 1 . HIS 34 34 18836 1 . LEU 35 35 18836 1 . ILE 36 36 18836 1 . GLU 37 37 18836 1 . PRO 38 38 18836 1 . LEU 39 39 18836 1 . GLY 40 40 18836 1 . PHE 41 41 18836 1 . THR 42 42 18836 1 . TRP 43 43 18836 1 . ASP 44 44 18836 1 . ASP 45 45 18836 1 . LYS 46 46 18836 1 . ARG 47 47 18836 1 . LEU 48 48 18836 1 . ARG 49 49 18836 1 . ARG 50 50 18836 1 . SER 51 51 18836 1 . GLY 52 52 18836 1 . LEU 53 53 18836 1 . ASP 54 54 18836 1 . TYR 55 55 18836 1 . HIS 56 56 18836 1 . GLU 57 57 18836 1 . PHE 58 58 18836 1 . ALA 59 59 18836 1 . GLU 60 60 18836 1 . ILE 61 61 18836 1 . LYS 62 62 18836 1 . ARG 63 63 18836 1 . HIS 64 64 18836 1 . LYS 65 65 18836 1 . THR 66 66 18836 1 . PHE 67 67 18836 1 . GLU 68 68 18836 1 . ALA 69 69 18836 1 . PHE 70 70 18836 1 . LEU 71 71 18836 1 . GLU 72 72 18836 1 . SER 73 73 18836 1 . GLU 74 74 18836 1 . LYS 75 75 18836 1 . PRO 76 76 18836 1 . LYS 77 77 18836 1 . ARG 78 78 18836 1 . LEU 79 79 18836 1 . PHE 80 80 18836 1 . ALA 81 81 18836 1 . LEU 82 82 18836 1 . THR 83 83 18836 1 . THR 84 84 18836 1 . LYS 85 85 18836 1 . GLY 86 86 18836 1 . ALA 87 87 18836 1 . PRO 88 88 18836 1 . ALA 89 89 18836 1 . HIS 90 90 18836 1 . SER 91 91 18836 1 . GLN 92 92 18836 1 . VAL 93 93 18836 1 . LYS 94 94 18836 1 . PHE 95 95 18836 1 . LYS 96 96 18836 1 . LEU 97 97 18836 1 . GLY 98 98 18836 1 . ASP 99 99 18836 1 . TYR 100 100 18836 1 . LEU 101 101 18836 1 . MET 102 102 18836 1 . PHE 103 103 18836 1 . GLY 104 104 18836 1 . PRO 105 105 18836 1 . GLU 106 106 18836 1 . THR 107 107 18836 1 . ARG 108 108 18836 1 . GLY 109 109 18836 1 . ILE 110 110 18836 1 . PRO 111 111 18836 1 . MET 112 112 18836 1 . SER 113 113 18836 1 . ILE 114 114 18836 1 . LEU 115 115 18836 1 . ASN 116 116 18836 1 . GLU 117 117 18836 1 . MET 118 118 18836 1 . PRO 119 119 18836 1 . MET 120 120 18836 1 . GLU 121 121 18836 1 . GLN 122 122 18836 1 . LYS 123 123 18836 1 . ILE 124 124 18836 1 . ARG 125 125 18836 1 . ILE 126 126 18836 1 . PRO 127 127 18836 1 . MET 128 128 18836 1 . THR 129 129 18836 1 . ALA 130 130 18836 1 . ASN 131 131 18836 1 . SER 132 132 18836 1 . ARG 133 133 18836 1 . SER 134 134 18836 1 . MET 135 135 18836 1 . ASN 136 136 18836 1 . LEU 137 137 18836 1 . SER 138 138 18836 1 . ASN 139 139 18836 1 . SER 140 140 18836 1 . VAL 141 141 18836 1 . ALA 142 142 18836 1 . VAL 143 143 18836 1 . THR 144 144 18836 1 . VAL 145 145 18836 1 . TYR 146 146 18836 1 . GLU 147 147 18836 1 . ALA 148 148 18836 1 . TRP 149 149 18836 1 . ARG 150 150 18836 1 . GLN 151 151 18836 1 . LEU 152 152 18836 1 . GLY 153 153 18836 1 . TYR 154 154 18836 1 . LYS 155 155 18836 1 . GLY 156 156 18836 1 . ALA 157 157 18836 1 . VAL 158 158 18836 1 . ASN 159 159 18836 1 . LEU 160 160 18836 1 . PRO 161 161 18836 1 . GLU 162 162 18836 1 . VAL 163 163 18836 1 . LYS 164 164 18836 1 . GLY 165 165 18836 1 . SER 166 166 18836 1 . CYS 167 167 18836 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 18836 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S-YibK-C . 727 organism . 'Haemophilus influenzae' g-proteobacteria . . Bacteria . Haemophilus influenzae . . . . . . . . . . . . . 18836 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 18836 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S-YibK-C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'Pet 17b' . . . 18836 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18836 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 S-YibK-C '[U-13C; U-15N]' . . 1 $S-YibK-C . . 350 . . uM . . . . 18836 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18836 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 18836 1 4 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 18836 1 5 glycerol 'natural abundance' . . . . . . 10 . . % . . . . 18836 1 6 urea 'natural abundance' . . . . . . 8 . . M . . . . 18836 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18836 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18836 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pH 7.5 . pH 18836 1 pressure 1 . atm 18836 1 temperature 278 . K 18836 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18836 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18836 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 18836 1 . 'data analysis' 18836 1 . 'peak picking' 18836 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18836 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18836 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 18836 2 . 'data analysis' 18836 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18836 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18836 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 18836 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18836 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18836 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 spectrometer_1 Bruker Avance . 800 . . . 18836 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 18836 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18836 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18836 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18836 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18836 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18836 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18836 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18836 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 175.4 internal indirect 0.251449530 . . . . . 18836 1 H 1 water protons . . . . ppm 4.964 internal direct 1.000000000 . . . . . 18836 1 N 15 water protons . . . . ppm 118.773 internal indirect 0.101329118 . . . . . 18836 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18836 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 18836 1 2 '3D CBCA(CO)NH' . . . 18836 1 3 '3D HNCO' . . . 18836 1 4 '3D HNCACB' . . . 18836 1 5 '3D HNCA' . . . 18836 1 6 '3D C(CO)NH' . . . 18836 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.Ambiguity_set_ID _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 H H 1 8.791 0.027 8 1 . . . . . 1 M H . 18836 1 2 . 1 1 1 1 MET HA H 1 4.596 0.027 1 1 . . . . . 1 M HA . 18836 1 3 . 1 1 1 1 MET C C 13 176.258 0.29 1 1 . . . . . 1 M C . 18836 1 4 . 1 1 1 1 MET CA C 13 56.485 0.29 1 1 . . . . . 1 M CA . 18836 1 5 . 1 1 1 1 MET CB C 13 33.198 0.29 1 1 . . . . . 1 M CB . 18836 1 6 . 1 1 1 1 MET N N 15 123.026 0.46 7 1 . . . . . 1 M N . 18836 1 7 . 1 1 8 8 ILE C C 13 175.863 0.29 1 1 . . . . . 4 I C . 18836 1 8 . 1 1 9 9 VAL H H 1 8.504 0.027 7 1 . . . . . 5 V H . 18836 1 9 . 1 1 9 9 VAL HA H 1 4.129 0.027 1 1 . . . . . 5 V HA . 18836 1 10 . 1 1 9 9 VAL C C 13 175.676 0.29 1 1 . . . . . 5 V C . 18836 1 11 . 1 1 9 9 VAL CA C 13 62.425 0.29 1 1 . . . . . 5 V CA . 18836 1 12 . 1 1 9 9 VAL CB C 13 32.824 0.29 1 1 . . . . . 5 V CB . 18836 1 13 . 1 1 9 9 VAL N N 15 126.105 0.46 6 1 . . . . . 5 V N . 18836 1 14 . 1 1 10 10 LEU H H 1 8.581 0.027 8 1 . . . . . 6 L H . 18836 1 15 . 1 1 10 10 LEU HA H 1 4.476 0.027 1 1 . . . . . 6 L HA . 18836 1 16 . 1 1 10 10 LEU C C 13 176.724 0.29 1 1 . . . . . 6 L C . 18836 1 17 . 1 1 10 10 LEU CA C 13 54.622 0.29 1 1 . . . . . 6 L CA . 18836 1 18 . 1 1 10 10 LEU CB C 13 42.689 0.29 1 1 . . . . . 6 L CB . 18836 1 19 . 1 1 10 10 LEU N N 15 127.235 0.46 7 1 . . . . . 6 L N . 18836 1 20 . 1 1 11 11 TYR H H 1 8.599 0.027 7 1 . . . . . 7 Y H . 18836 1 21 . 1 1 11 11 TYR HA H 1 4.684 0.027 1 1 . . . . . 7 Y HA . 18836 1 22 . 1 1 11 11 TYR C C 13 175.417 0.29 1 1 . . . . . 7 Y C . 18836 1 23 . 1 1 11 11 TYR CA C 13 57.845 0.29 1 1 . . . . . 7 Y CA . 18836 1 24 . 1 1 11 11 TYR CB C 13 39.305 0.29 1 1 . . . . . 7 Y CB . 18836 1 25 . 1 1 11 11 TYR N N 15 122.523 0.46 6 1 . . . . . 7 Y N . 18836 1 26 . 1 1 16 16 PRO C C 13 176.933 0.29 1 1 . . . . . 12 P C . 18836 1 27 . 1 1 16 16 PRO CA C 13 63.500 0.29 1 1 . . . . . 12 P CA . 18836 1 28 . 1 1 16 16 PRO CB C 13 32.395 0.29 1 1 . . . . . 12 P CB . 18836 1 29 . 1 1 17 17 GLN H H 1 8.826 0.027 9 1 . . . . . 13 Q H . 18836 1 30 . 1 1 17 17 GLN HA H 1 4.400 0.027 1 1 . . . . . 13 Q HA . 18836 1 31 . 1 1 17 17 GLN C C 13 176.040 0.29 1 1 . . . . . 13 Q C . 18836 1 32 . 1 1 17 17 GLN CA C 13 56.061 0.29 1 1 . . . . . 13 Q CA . 18836 1 33 . 1 1 17 17 GLN CB C 13 29.896 0.29 1 1 . . . . . 13 Q CB . 18836 1 34 . 1 1 17 17 GLN N N 15 121.279 0.46 8 1 . . . . . 13 Q N . 18836 1 35 . 1 1 18 18 ASN H H 1 8.836 0.027 8 1 . . . . . 14 N H . 18836 1 36 . 1 1 18 18 ASN HA H 1 4.921 0.027 1 1 . . . . . 14 N HA . 18836 1 37 . 1 1 18 18 ASN C C 13 175.693 0.29 2 1 . . . . . 14 N C . 18836 1 38 . 1 1 18 18 ASN CA C 13 53.319 0.29 1 1 . . . . . 14 N CA . 18836 1 39 . 1 1 18 18 ASN CB C 13 38.847 0.29 1 1 . . . . . 14 N CB . 18836 1 40 . 1 1 18 18 ASN N N 15 120.350 0.46 7 1 . . . . . 14 N N . 18836 1 41 . 1 1 19 19 THR H H 1 8.452 0.027 8 1 . . . . . 15 T H . 18836 1 42 . 1 1 19 19 THR HA H 1 4.469 0.027 1 1 . . . . . 15 T HA . 18836 1 43 . 1 1 19 19 THR C C 13 175.306 0.29 2 1 . . . . . 15 T C . 18836 1 44 . 1 1 19 19 THR CA C 13 62.154 0.29 1 1 . . . . . 15 T CA . 18836 1 45 . 1 1 19 19 THR CB C 13 70.017 0.29 1 1 . . . . . 15 T CB . 18836 1 46 . 1 1 19 19 THR N N 15 114.130 0.46 7 1 . . . . . 15 T N . 18836 1 47 . 1 1 20 20 GLY H H 1 8.633 0.027 7 1 . . . . . 16 G H . 18836 1 48 . 1 1 20 20 GLY HA2 H 1 4.079 0.027 1 1 . . . . . 16 G HA . 18836 1 49 . 1 1 20 20 GLY HA3 H 1 4.079 0.027 1 1 . . . . . 16 G HA . 18836 1 50 . 1 1 20 20 GLY C C 13 173.864 0.29 2 1 . . . . . 16 G C . 18836 1 51 . 1 1 20 20 GLY CA C 13 45.257 0.29 1 1 . . . . . 16 G CA . 18836 1 52 . 1 1 20 20 GLY N N 15 110.684 0.46 6 1 . . . . . 16 G N . 18836 1 53 . 1 1 21 21 ASN H H 1 8.526 0.027 8 1 . . . . . 17 N H . 18836 1 54 . 1 1 21 21 ASN HA H 1 4.831 0.027 1 1 . . . . . 17 N HA . 18836 1 55 . 1 1 21 21 ASN C C 13 175.156 0.29 3 1 . . . . . 17 N C . 18836 1 56 . 1 1 21 21 ASN CA C 13 53.289 0.29 1 1 . . . . . 17 N CA . 18836 1 57 . 1 1 21 21 ASN CB C 13 39.083 0.29 1 1 . . . . . 17 N CB . 18836 1 58 . 1 1 21 21 ASN N N 15 119.020 0.46 7 1 . . . . . 17 N N . 18836 1 59 . 1 1 22 22 ILE H H 1 8.365 0.027 9 1 . . . . . 18 I H . 18836 1 60 . 1 1 22 22 ILE HA H 1 4.254 0.027 1 1 . . . . . 18 I HA . 18836 1 61 . 1 1 22 22 ILE C C 13 176.144 0.29 2 1 . . . . . 18 I C . 18836 1 62 . 1 1 22 22 ILE CA C 13 62.125 0.29 1 1 . . . . . 18 I CA . 18836 1 63 . 1 1 22 22 ILE CB C 13 38.915 0.29 1 1 . . . . . 18 I CB . 18836 1 64 . 1 1 22 22 ILE N N 15 121.874 0.46 8 1 . . . . . 18 I N . 18836 1 65 . 1 1 23 23 ILE H H 1 8.604 0.027 8 1 . . . . . 19 I H . 18836 1 66 . 1 1 23 23 ILE HA H 1 4.239 0.027 1 1 . . . . . 19 I HA . 18836 1 67 . 1 1 23 23 ILE C C 13 176.030 0.29 2 1 . . . . . 19 I C . 18836 1 68 . 1 1 23 23 ILE CA C 13 61.125 0.29 1 1 . . . . . 19 I CA . 18836 1 69 . 1 1 23 23 ILE CB C 13 38.658 0.29 1 1 . . . . . 19 I CB . 18836 1 70 . 1 1 23 23 ILE N N 15 126.800 0.46 7 1 . . . . . 19 I N . 18836 1 71 . 1 1 24 24 ARG H H 1 8.755 0.027 8 1 . . . . . 20 R H . 18836 1 72 . 1 1 24 24 ARG HA H 1 4.494 0.027 1 1 . . . . . 20 R HA . 18836 1 73 . 1 1 24 24 ARG C C 13 176.050 0.29 1 1 . . . . . 20 R C . 18836 1 74 . 1 1 24 24 ARG CA C 13 56.014 0.29 1 1 . . . . . 20 R CA . 18836 1 75 . 1 1 24 24 ARG CB C 13 31.002 0.29 1 1 . . . . . 20 R CB . 18836 1 76 . 1 1 24 24 ARG N N 15 127.023 0.46 7 1 . . . . . 20 R N . 18836 1 77 . 1 1 25 25 LEU H H 1 8.662 0.027 6 1 . . . . . 21 L H . 18836 1 78 . 1 1 25 25 LEU HA H 1 4.452 0.027 1 1 . . . . . 21 L HA . 18836 1 79 . 1 1 25 25 LEU C C 13 177.188 0.29 1 1 . . . . . 21 L C . 18836 1 80 . 1 1 25 25 LEU CA C 13 55.042 0.29 1 1 . . . . . 21 L CA . 18836 1 81 . 1 1 25 25 LEU CB C 13 42.705 0.29 1 1 . . . . . 21 L CB . 18836 1 82 . 1 1 25 25 LEU N N 15 125.251 0.46 5 1 . . . . . 21 L N . 18836 1 83 . 1 1 26 26 ALA H H 1 8.701 0.027 8 1 . . . . . 22 A H . 18836 1 84 . 1 1 26 26 ALA HA H 1 4.385 0.027 1 1 . . . . . 22 A HA . 18836 1 85 . 1 1 26 26 ALA C C 13 177.537 0.29 2 1 . . . . . 22 A C . 18836 1 86 . 1 1 26 26 ALA CA C 13 52.395 0.29 1 1 . . . . . 22 A CA . 18836 1 87 . 1 1 26 26 ALA CB C 13 19.318 0.29 1 1 . . . . . 22 A CB . 18836 1 88 . 1 1 26 26 ALA N N 15 125.758 0.46 7 1 . . . . . 22 A N . 18836 1 89 . 1 1 27 27 ALA H H 1 8.584 0.027 7 1 . . . . . 23 A H . 18836 1 90 . 1 1 27 27 ALA HA H 1 4.384 0.027 1 1 . . . . . 23 A HA . 18836 1 91 . 1 1 27 27 ALA C C 13 177.645 0.29 1 1 . . . . . 23 A C . 18836 1 92 . 1 1 27 27 ALA CA C 13 52.654 0.29 1 1 . . . . . 23 A CA . 18836 1 93 . 1 1 27 27 ALA CB C 13 19.371 0.29 1 1 . . . . . 23 A CB . 18836 1 94 . 1 1 27 27 ALA N N 15 123.777 0.46 6 1 . . . . . 23 A N . 18836 1 95 . 1 1 28 28 ASN H H 1 8.717 0.027 8 1 . . . . . 24 N H . 18836 1 96 . 1 1 28 28 ASN HA H 1 4.877 0.027 1 1 . . . . . 24 N HA . 18836 1 97 . 1 1 28 28 ASN C C 13 175.673 0.29 2 1 . . . . . 24 N C . 18836 1 98 . 1 1 28 28 ASN CA C 13 53.147 0.29 1 1 . . . . . 24 N CA . 18836 1 99 . 1 1 28 28 ASN CB C 13 38.786 0.29 1 1 . . . . . 24 N CB . 18836 1 100 . 1 1 28 28 ASN N N 15 118.298 0.46 7 1 . . . . . 24 N N . 18836 1 101 . 1 1 29 29 THR H H 1 8.334 0.027 8 1 . . . . . 25 T H . 18836 1 102 . 1 1 29 29 THR HA H 1 4.450 0.027 1 1 . . . . . 25 T HA . 18836 1 103 . 1 1 29 29 THR C C 13 175.209 0.29 2 1 . . . . . 25 T C . 18836 1 104 . 1 1 29 29 THR CA C 13 62.071 0.29 1 1 . . . . . 25 T CA . 18836 1 105 . 1 1 29 29 THR CB C 13 70.070 0.29 1 1 . . . . . 25 T CB . 18836 1 106 . 1 1 29 29 THR N N 15 113.704 0.46 7 1 . . . . . 25 T N . 18836 1 107 . 1 1 30 30 GLY H H 1 8.594 0.027 6 1 . . . . . 26 G H . 18836 1 108 . 1 1 30 30 GLY HA2 H 1 4.037 0.027 1 1 . . . . . 26 G HA . 18836 1 109 . 1 1 30 30 GLY HA3 H 1 4.037 0.027 1 1 . . . . . 26 G HA . 18836 1 110 . 1 1 30 30 GLY CA C 13 45.284 0.29 1 1 . . . . . 26 G CA . 18836 1 111 . 1 1 30 30 GLY N N 15 110.728 0.46 5 1 . . . . . 26 G N . 18836 1 112 . 1 1 31 31 PHE H H 1 8.318 0.027 6 1 . . . . . 27 F H . 18836 1 113 . 1 1 31 31 PHE HA H 1 4.688 0.027 1 1 . . . . . 27 F HA . 18836 1 114 . 1 1 31 31 PHE CA C 13 57.988 0.29 1 1 . . . . . 27 F CA . 18836 1 115 . 1 1 31 31 PHE CB C 13 40.010 0.29 1 1 . . . . . 27 F CB . 18836 1 116 . 1 1 31 31 PHE N N 15 120.524 0.46 5 1 . . . . . 27 F N . 18836 1 117 . 1 1 33 33 LEU H H 1 8.781 0.027 5 1 . . . . . 29 L H . 18836 1 118 . 1 1 33 33 LEU HA H 1 4.476 0.027 1 1 . . . . . 29 L HA . 18836 1 119 . 1 1 33 33 LEU C C 13 176.257 0.29 1 1 . . . . . 29 L C . 18836 1 120 . 1 1 33 33 LEU CA C 13 55.958 0.29 1 1 . . . . . 29 L CA . 18836 1 121 . 1 1 33 33 LEU CB C 13 42.381 0.29 1 1 . . . . . 29 L CB . 18836 1 122 . 1 1 33 33 LEU N N 15 122.980 0.46 4 1 . . . . . 29 L N . 18836 1 123 . 1 1 34 34 HIS H H 1 8.502 0.027 9 1 . . . . . 30 H H . 18836 1 124 . 1 1 34 34 HIS HA H 1 4.435 0.027 1 1 . . . . . 30 H HA . 18836 1 125 . 1 1 34 34 HIS C C 13 177.135 0.29 1 1 . . . . . 30 H C . 18836 1 126 . 1 1 34 34 HIS CA C 13 55.295 0.29 1 1 . . . . . 30 H CA . 18836 1 127 . 1 1 34 34 HIS CB C 13 32.806 0.29 1 1 . . . . . 30 H CB . 18836 1 128 . 1 1 34 34 HIS N N 15 122.804 0.46 8 1 . . . . . 30 H N . 18836 1 129 . 1 1 35 35 LEU H H 1 8.543 0.027 7 1 . . . . . 31 L H . 18836 1 130 . 1 1 35 35 LEU HA H 1 4.712 0.027 1 1 . . . . . 31 L HA . 18836 1 131 . 1 1 35 35 LEU C C 13 176.000 0.29 1 1 . . . . . 31 L C . 18836 1 132 . 1 1 35 35 LEU CA C 13 54.649 0.29 1 1 . . . . . 31 L CA . 18836 1 133 . 1 1 35 35 LEU CB C 13 41.206 0.29 1 1 . . . . . 31 L CB . 18836 1 134 . 1 1 35 35 LEU N N 15 121.588 0.46 6 1 . . . . . 31 L N . 18836 1 135 . 1 1 36 36 ILE H H 1 8.214 0.027 7 1 . . . . . 32 I H . 18836 1 136 . 1 1 36 36 ILE HA H 1 4.260 0.027 1 1 . . . . . 32 I HA . 18836 1 137 . 1 1 36 36 ILE C C 13 175.852 0.29 1 1 . . . . . 32 I C . 18836 1 138 . 1 1 36 36 ILE CA C 13 61.157 0.29 1 1 . . . . . 32 I CA . 18836 1 139 . 1 1 36 36 ILE CB C 13 39.194 0.29 1 1 . . . . . 32 I CB . 18836 1 140 . 1 1 36 36 ILE N N 15 120.964 0.46 6 1 . . . . . 32 I N . 18836 1 141 . 1 1 38 38 PRO C C 13 176.818 0.29 1 1 . . . . . 34 P C . 18836 1 142 . 1 1 39 39 LEU H H 1 8.602 0.027 8 1 . . . . . 35 L H . 18836 1 143 . 1 1 39 39 LEU HA H 1 4.377 0.027 1 1 . . . . . 35 L HA . 18836 1 144 . 1 1 39 39 LEU C C 13 178.079 0.29 2 1 . . . . . 35 L C . 18836 1 145 . 1 1 39 39 LEU CA C 13 55.654 0.29 1 1 . . . . . 35 L CA . 18836 1 146 . 1 1 39 39 LEU CB C 13 42.568 0.29 1 1 . . . . . 35 L CB . 18836 1 147 . 1 1 39 39 LEU N N 15 122.888 0.46 7 1 . . . . . 35 L N . 18836 1 148 . 1 1 40 40 GLY H H 1 8.637 0.027 6 1 . . . . . 36 G H . 18836 1 149 . 1 1 40 40 GLY HA2 H 1 3.995 0.027 1 1 . . . . . 36 G HA . 18836 1 150 . 1 1 40 40 GLY HA3 H 1 3.995 0.027 1 1 . . . . . 36 G HA . 18836 1 151 . 1 1 40 40 GLY C C 13 173.599 0.29 1 1 . . . . . 36 G C . 18836 1 152 . 1 1 40 40 GLY CA C 13 45.075 0.29 1 1 . . . . . 36 G CA . 18836 1 153 . 1 1 40 40 GLY N N 15 110.058 0.46 5 1 . . . . . 36 G N . 18836 1 154 . 1 1 41 41 PHE H H 1 8.341 0.027 7 1 . . . . . 37 F H . 18836 1 155 . 1 1 41 41 PHE HA H 1 4.723 0.027 1 1 . . . . . 37 F HA . 18836 1 156 . 1 1 41 41 PHE C C 13 176.013 0.29 1 1 . . . . . 37 F C . 18836 1 157 . 1 1 41 41 PHE CA C 13 58.038 0.29 1 1 . . . . . 37 F CA . 18836 1 158 . 1 1 41 41 PHE CB C 13 40.051 0.29 1 1 . . . . . 37 F CB . 18836 1 159 . 1 1 41 41 PHE N N 15 120.298 0.46 6 1 . . . . . 37 F N . 18836 1 160 . 1 1 42 42 THR H H 1 8.412 0.027 7 1 . . . . . 38 T H . 18836 1 161 . 1 1 42 42 THR HA H 1 4.459 0.027 1 1 . . . . . 38 T HA . 18836 1 162 . 1 1 42 42 THR C C 13 174.636 0.29 1 1 . . . . . 38 T C . 18836 1 163 . 1 1 42 42 THR CA C 13 61.603 0.29 1 1 . . . . . 38 T CA . 18836 1 164 . 1 1 42 42 THR CB C 13 70.475 0.29 1 1 . . . . . 38 T CB . 18836 1 165 . 1 1 42 42 THR N N 15 116.352 0.46 6 1 . . . . . 38 T N . 18836 1 166 . 1 1 43 43 TRP H H 1 8.450 0.027 8 1 . . . . . 39 W H . 18836 1 167 . 1 1 43 43 TRP HA H 1 4.698 0.027 1 1 . . . . . 39 W HA . 18836 1 168 . 1 1 43 43 TRP C C 13 176.283 0.29 1 1 . . . . . 39 W C . 18836 1 169 . 1 1 43 43 TRP CA C 13 57.590 0.29 1 1 . . . . . 39 W CA . 18836 1 170 . 1 1 43 43 TRP CB C 13 29.725 0.29 1 1 . . . . . 39 W CB . 18836 1 171 . 1 1 43 43 TRP N N 15 123.391 0.46 7 1 . . . . . 39 W N . 18836 1 172 . 1 1 44 44 ASP H H 1 8.434 0.027 6 1 . . . . . 40 D H . 18836 1 173 . 1 1 44 44 ASP HA H 1 4.624 0.027 1 1 . . . . . 40 D HA . 18836 1 174 . 1 1 44 44 ASP C C 13 175.758 0.29 1 1 . . . . . 40 D C . 18836 1 175 . 1 1 44 44 ASP CB C 13 41.235 0.29 1 1 . . . . . 40 D CB . 18836 1 176 . 1 1 44 44 ASP N N 15 121.972 0.46 5 1 . . . . . 40 D N . 18836 1 177 . 1 1 45 45 ASP H H 1 8.331 0.027 6 1 . . . . . 41 D H . 18836 1 178 . 1 1 45 45 ASP HA H 1 4.541 0.027 1 1 . . . . . 41 D HA . 18836 1 179 . 1 1 45 45 ASP CA C 13 54.511 0.29 1 1 . . . . . 41 D CA . 18836 1 180 . 1 1 45 45 ASP CB C 13 41.428 0.29 1 1 . . . . . 41 D CB . 18836 1 181 . 1 1 45 45 ASP N N 15 121.807 0.46 5 1 . . . . . 41 D N . 18836 1 182 . 1 1 46 46 LYS H H 1 8.590 0.027 5 1 . . . . . 42 K H . 18836 1 183 . 1 1 46 46 LYS CA C 13 58.048 0.29 1 1 . . . . . 42 K CA . 18836 1 184 . 1 1 46 46 LYS CB C 13 33.399 0.29 1 1 . . . . . 42 K CB . 18836 1 185 . 1 1 46 46 LYS N N 15 122.487 0.46 4 1 . . . . . 42 K N . 18836 1 186 . 1 1 47 47 ARG C C 13 176.664 0.29 1 1 . . . . . 43 R C . 18836 1 187 . 1 1 48 48 LEU H H 1 8.308 0.027 7 1 . . . . . 44 L H . 18836 1 188 . 1 1 48 48 LEU HA H 1 4.416 0.027 1 1 . . . . . 44 L HA . 18836 1 189 . 1 1 48 48 LEU CA C 13 55.109 0.29 1 1 . . . . . 44 L CA . 18836 1 190 . 1 1 48 48 LEU CB C 13 42.534 0.29 1 1 . . . . . 44 L CB . 18836 1 191 . 1 1 48 48 LEU N N 15 122.333 0.46 6 1 . . . . . 44 L N . 18836 1 192 . 1 1 49 49 ARG H H 1 8.671 0.027 3 1 . . . . . 45 R H . 18836 1 193 . 1 1 49 49 ARG N N 15 122.926 0.46 2 1 . . . . . 45 R N . 18836 1 194 . 1 1 50 50 ARG H H 1 8.805 0.027 7 1 . . . . . 46 R H . 18836 1 195 . 1 1 50 50 ARG HA H 1 4.485 0.027 1 1 . . . . . 46 R HA . 18836 1 196 . 1 1 50 50 ARG C C 13 176.423 0.29 2 1 . . . . . 46 R C . 18836 1 197 . 1 1 50 50 ARG CA C 13 56.172 0.29 1 1 . . . . . 46 R CA . 18836 1 198 . 1 1 50 50 ARG CB C 13 31.273 0.29 1 1 . . . . . 46 R CB . 18836 1 199 . 1 1 50 50 ARG N N 15 123.641 0.46 6 1 . . . . . 46 R N . 18836 1 200 . 1 1 51 51 SER H H 1 8.745 0.027 9 1 . . . . . 47 S H . 18836 1 201 . 1 1 51 51 SER HA H 1 4.577 0.027 1 1 . . . . . 47 S HA . 18836 1 202 . 1 1 51 51 SER C C 13 175.202 0.29 2 1 . . . . . 47 S C . 18836 1 203 . 1 1 51 51 SER CA C 13 58.454 0.29 1 1 . . . . . 47 S CA . 18836 1 204 . 1 1 51 51 SER CB C 13 64.368 0.29 1 1 . . . . . 47 S CB . 18836 1 205 . 1 1 51 51 SER N N 15 116.939 0.46 8 1 . . . . . 47 S N . 18836 1 206 . 1 1 52 52 GLY H H 1 8.735 0.027 6 1 . . . . . 48 G H . 18836 1 207 . 1 1 52 52 GLY HA2 H 1 4.133 0.027 1 1 . . . . . 48 G HA . 18836 1 208 . 1 1 52 52 GLY HA3 H 1 4.133 0.027 1 1 . . . . . 48 G HA . 18836 1 209 . 1 1 52 52 GLY C C 13 174.005 0.29 2 1 . . . . . 48 G C . 18836 1 210 . 1 1 52 52 GLY CA C 13 45.309 0.29 1 1 . . . . . 48 G CA . 18836 1 211 . 1 1 52 52 GLY N N 15 111.063 0.46 5 1 . . . . . 48 G N . 18836 1 212 . 1 1 53 53 LEU H H 1 8.302 0.027 8 1 . . . . . 49 L H . 18836 1 213 . 1 1 53 53 LEU HA H 1 4.441 0.027 1 1 . . . . . 49 L HA . 18836 1 214 . 1 1 53 53 LEU C C 13 177.123 0.29 2 1 . . . . . 49 L C . 18836 1 215 . 1 1 53 53 LEU CA C 13 55.194 0.29 1 1 . . . . . 49 L CA . 18836 1 216 . 1 1 53 53 LEU CB C 13 42.708 0.29 1 1 . . . . . 49 L CB . 18836 1 217 . 1 1 53 53 LEU N N 15 121.270 0.46 7 1 . . . . . 49 L N . 18836 1 218 . 1 1 54 54 ASP H H 1 8.626 0.027 8 1 . . . . . 50 D H . 18836 1 219 . 1 1 54 54 ASP HA H 1 4.699 0.027 1 1 . . . . . 50 D HA . 18836 1 220 . 1 1 54 54 ASP C C 13 175.917 0.29 1 1 . . . . . 50 D C . 18836 1 221 . 1 1 54 54 ASP CA C 13 54.457 0.29 1 1 . . . . . 50 D CA . 18836 1 222 . 1 1 54 54 ASP CB C 13 41.519 0.29 1 1 . . . . . 50 D CB . 18836 1 223 . 1 1 54 54 ASP N N 15 120.938 0.46 7 1 . . . . . 50 D N . 18836 1 224 . 1 1 55 55 TYR H H 1 8.308 0.027 3 1 . . . . . 51 Y H . 18836 1 225 . 1 1 55 55 TYR C C 13 175.979 0.29 1 1 . . . . . 51 Y C . 18836 1 226 . 1 1 55 55 TYR CA C 13 58.338 0.29 1 1 . . . . . 51 Y CA . 18836 1 227 . 1 1 55 55 TYR CB C 13 39.293 0.29 1 1 . . . . . 51 Y CB . 18836 1 228 . 1 1 55 55 TYR N N 15 120.824 0.46 3 1 . . . . . 51 Y N . 18836 1 229 . 1 1 56 56 HIS H H 1 8.400 0.027 8 1 . . . . . 52 H H . 18836 1 230 . 1 1 56 56 HIS HA H 1 4.119 0.027 1 1 . . . . . 52 H HA . 18836 1 231 . 1 1 56 56 HIS C C 13 175.913 0.29 1 1 . . . . . 52 H C . 18836 1 232 . 1 1 56 56 HIS CA C 13 56.028 0.29 1 1 . . . . . 52 H CA . 18836 1 233 . 1 1 56 56 HIS CB C 13 32.924 0.29 1 1 . . . . . 52 H CB . 18836 1 234 . 1 1 56 56 HIS N N 15 122.195 0.46 7 1 . . . . . 52 H N . 18836 1 235 . 1 1 57 57 GLU H H 1 8.474 0.027 5 1 . . . . . 53 E H . 18836 1 236 . 1 1 57 57 GLU C C 13 176.144 0.29 1 1 . . . . . 53 E C . 18836 1 237 . 1 1 57 57 GLU CA C 13 56.214 0.29 1 1 . . . . . 53 E CA . 18836 1 238 . 1 1 57 57 GLU CB C 13 30.608 0.29 1 1 . . . . . 53 E CB . 18836 1 239 . 1 1 57 57 GLU N N 15 122.833 0.46 4 1 . . . . . 53 E N . 18836 1 240 . 1 1 58 58 PHE H H 1 8.557 0.027 7 1 . . . . . 54 F H . 18836 1 241 . 1 1 58 58 PHE HA H 1 4.717 0.027 1 1 . . . . . 54 F HA . 18836 1 242 . 1 1 58 58 PHE C C 13 175.497 0.29 1 1 . . . . . 54 F C . 18836 1 243 . 1 1 58 58 PHE CA C 13 56.566 0.29 1 1 . . . . . 54 F CA . 18836 1 244 . 1 1 58 58 PHE CB C 13 39.751 0.29 2 1 . . . . . 54 F CB . 18836 1 245 . 1 1 58 58 PHE N N 15 121.067 0.46 6 1 . . . . . 54 F N . 18836 1 246 . 1 1 59 59 ALA H H 1 8.425 0.027 9 1 . . . . . 55 A H . 18836 1 247 . 1 1 59 59 ALA HA H 1 4.396 0.027 1 1 . . . . . 55 A HA . 18836 1 248 . 1 1 59 59 ALA C C 13 177.290 0.29 1 1 . . . . . 55 A C . 18836 1 249 . 1 1 59 59 ALA CA C 13 52.582 0.29 1 1 . . . . . 55 A CA . 18836 1 250 . 1 1 59 59 ALA CB C 13 19.441 0.29 1 1 . . . . . 55 A CB . 18836 1 251 . 1 1 59 59 ALA N N 15 125.562 0.46 8 1 . . . . . 55 A N . 18836 1 252 . 1 1 60 60 GLU H H 1 8.542 0.027 7 1 . . . . . 56 E H . 18836 1 253 . 1 1 60 60 GLU HA H 1 4.330 0.027 1 1 . . . . . 56 E HA . 18836 1 254 . 1 1 60 60 GLU C C 13 176.434 0.29 1 1 . . . . . 56 E C . 18836 1 255 . 1 1 60 60 GLU CA C 13 57.372 0.29 1 1 . . . . . 56 E CA . 18836 1 256 . 1 1 60 60 GLU CB C 13 30.654 0.29 1 1 . . . . . 56 E CB . 18836 1 257 . 1 1 60 60 GLU N N 15 121.103 0.46 6 1 . . . . . 56 E N . 18836 1 258 . 1 1 61 61 ILE H H 1 8.663 0.027 1 1 . . . . . 57 I H . 18836 1 259 . 1 1 61 61 ILE C C 13 176.738 0.29 2 1 . . . . . 57 I C . 18836 1 260 . 1 1 61 61 ILE N N 15 125.236 0.46 1 1 . . . . . 57 I N . 18836 1 261 . 1 1 62 62 LYS H H 1 8.718 0.027 6 1 . . . . . 58 K H . 18836 1 262 . 1 1 62 62 LYS HA H 1 4.432 0.027 1 1 . . . . . 58 K HA . 18836 1 263 . 1 1 62 62 LYS C C 13 176.414 0.29 2 1 . . . . . 58 K C . 18836 1 264 . 1 1 62 62 LYS N N 15 126.984 0.46 5 1 . . . . . 58 K N . 18836 1 265 . 1 1 63 63 ARG H H 1 8.703 0.027 8 1 . . . . . 59 R H . 18836 1 266 . 1 1 63 63 ARG HA H 1 4.425 0.027 1 1 . . . . . 59 R HA . 18836 1 267 . 1 1 63 63 ARG C C 13 176.212 0.29 1 1 . . . . . 59 R C . 18836 1 268 . 1 1 63 63 ARG CA C 13 56.232 0.29 1 1 . . . . . 59 R CA . 18836 1 269 . 1 1 63 63 ARG CB C 13 31.390 0.29 1 1 . . . . . 59 R CB . 18836 1 270 . 1 1 63 63 ARG N N 15 123.693 0.46 7 1 . . . . . 59 R N . 18836 1 271 . 1 1 64 64 HIS H H 1 8.685 0.027 5 1 . . . . . 60 H H . 18836 1 272 . 1 1 64 64 HIS C C 13 175.581 0.29 1 1 . . . . . 60 H C . 18836 1 273 . 1 1 64 64 HIS CB C 13 31.338 0.29 1 1 . . . . . 60 H CB . 18836 1 274 . 1 1 64 64 HIS N N 15 122.174 0.46 4 1 . . . . . 60 H N . 18836 1 275 . 1 1 65 65 LYS H H 1 8.706 0.027 4 1 . . . . . 61 K H . 18836 1 276 . 1 1 65 65 LYS HA H 1 4.474 0.027 1 1 . . . . . 61 K HA . 18836 1 277 . 1 1 65 65 LYS N N 15 123.810 0.46 3 1 . . . . . 61 K N . 18836 1 278 . 1 1 66 66 THR H H 1 8.487 0.027 7 1 . . . . . 62 T H . 18836 1 279 . 1 1 66 66 THR HA H 1 4.505 0.027 1 1 . . . . . 62 T HA . 18836 1 280 . 1 1 66 66 THR C C 13 174.647 0.29 1 1 . . . . . 62 T C . 18836 1 281 . 1 1 66 66 THR CA C 13 61.815 0.29 1 1 . . . . . 62 T CA . 18836 1 282 . 1 1 66 66 THR CB C 13 70.252 0.29 1 1 . . . . . 62 T CB . 18836 1 283 . 1 1 66 66 THR N N 15 116.475 0.46 6 1 . . . . . 62 T N . 18836 1 284 . 1 1 67 67 PHE H H 1 8.661 0.027 4 1 . . . . . 63 F H . 18836 1 285 . 1 1 67 67 PHE HA H 1 4.589 0.027 1 1 . . . . . 63 F HA . 18836 1 286 . 1 1 67 67 PHE C C 13 175.534 0.29 1 1 . . . . . 63 F C . 18836 1 287 . 1 1 67 67 PHE N N 15 122.743 0.46 3 1 . . . . . 63 F N . 18836 1 288 . 1 1 68 68 GLU H H 1 8.603 0.027 7 1 . . . . . 64 E H . 18836 1 289 . 1 1 68 68 GLU HA H 1 4.314 0.027 1 1 . . . . . 64 E HA . 18836 1 290 . 1 1 68 68 GLU C C 13 175.764 0.29 2 1 . . . . . 64 E C . 18836 1 291 . 1 1 68 68 GLU CA C 13 58.187 0.29 1 1 . . . . . 64 E CA . 18836 1 292 . 1 1 68 68 GLU CB C 13 30.618 0.29 1 1 . . . . . 64 E CB . 18836 1 293 . 1 1 68 68 GLU N N 15 123.505 0.46 6 1 . . . . . 64 E N . 18836 1 294 . 1 1 69 69 ALA H H 1 8.443 0.027 9 1 . . . . . 65 A H . 18836 1 295 . 1 1 69 69 ALA HA H 1 4.294 0.027 1 1 . . . . . 65 A HA . 18836 1 296 . 1 1 69 69 ALA C C 13 177.447 0.29 2 1 . . . . . 65 A C . 18836 1 297 . 1 1 69 69 ALA CA C 13 52.582 0.29 1 1 . . . . . 65 A CA . 18836 1 298 . 1 1 69 69 ALA CB C 13 19.441 0.29 1 1 . . . . . 65 A CB . 18836 1 299 . 1 1 69 69 ALA N N 15 125.501 0.46 8 1 . . . . . 65 A N . 18836 1 300 . 1 1 70 70 PHE H H 1 8.465 0.027 8 1 . . . . . 66 F H . 18836 1 301 . 1 1 70 70 PHE HA H 1 4.666 0.027 1 1 . . . . . 66 F HA . 18836 1 302 . 1 1 70 70 PHE C C 13 175.699 0.29 2 1 . . . . . 66 F C . 18836 1 303 . 1 1 70 70 PHE CA C 13 57.893 0.29 1 1 . . . . . 66 F CA . 18836 1 304 . 1 1 70 70 PHE CB C 13 39.644 0.29 1 1 . . . . . 66 F CB . 18836 1 305 . 1 1 70 70 PHE N N 15 120.007 0.46 7 1 . . . . . 66 F N . 18836 1 306 . 1 1 71 71 LEU H H 1 8.459 0.027 8 1 . . . . . 67 L H . 18836 1 307 . 1 1 71 71 LEU HA H 1 4.424 0.027 1 1 . . . . . 67 L HA . 18836 1 308 . 1 1 71 71 LEU C C 13 177.233 0.29 1 1 . . . . . 67 L C . 18836 1 309 . 1 1 71 71 LEU CA C 13 55.014 0.29 1 1 . . . . . 67 L CA . 18836 1 310 . 1 1 71 71 LEU CB C 13 42.597 0.29 1 1 . . . . . 67 L CB . 18836 1 311 . 1 1 71 71 LEU N N 15 124.741 0.46 7 1 . . . . . 67 L N . 18836 1 312 . 1 1 72 72 GLU H H 1 8.679 0.027 7 1 . . . . . 68 E H . 18836 1 313 . 1 1 72 72 GLU HA H 1 4.342 0.027 1 1 . . . . . 68 E HA . 18836 1 314 . 1 1 72 72 GLU C C 13 176.796 0.29 2 1 . . . . . 68 E C . 18836 1 315 . 1 1 72 72 GLU CA C 13 56.861 0.29 1 1 . . . . . 68 E CA . 18836 1 316 . 1 1 72 72 GLU CB C 13 30.600 0.29 1 1 . . . . . 68 E CB . 18836 1 317 . 1 1 72 72 GLU N N 15 122.829 0.46 6 1 . . . . . 68 E N . 18836 1 318 . 1 1 73 73 SER H H 1 8.547 0.027 7 1 . . . . . 69 S H . 18836 1 319 . 1 1 73 73 SER HA H 1 4.522 0.027 1 1 . . . . . 69 S HA . 18836 1 320 . 1 1 73 73 SER C C 13 174.798 0.29 1 1 . . . . . 69 S C . 18836 1 321 . 1 1 73 73 SER CA C 13 58.912 0.29 1 1 . . . . . 69 S CA . 18836 1 322 . 1 1 73 73 SER CB C 13 64.048 0.29 1 1 . . . . . 69 S CB . 18836 1 323 . 1 1 73 73 SER N N 15 116.695 0.46 6 1 . . . . . 69 S N . 18836 1 324 . 1 1 74 74 GLU H H 1 8.644 0.027 8 1 . . . . . 70 E H . 18836 1 325 . 1 1 74 74 GLU HA H 1 4.495 0.027 1 1 . . . . . 70 E HA . 18836 1 326 . 1 1 74 74 GLU C C 13 175.976 0.29 2 1 . . . . . 70 E C . 18836 1 327 . 1 1 74 74 GLU CA C 13 56.473 0.29 1 1 . . . . . 70 E CA . 18836 1 328 . 1 1 74 74 GLU CB C 13 30.931 0.29 1 1 . . . . . 70 E CB . 18836 1 329 . 1 1 74 74 GLU N N 15 123.010 0.46 7 1 . . . . . 70 E N . 18836 1 330 . 1 1 75 75 LYS H H 1 8.585 0.027 7 1 . . . . . 71 K H . 18836 1 331 . 1 1 75 75 LYS HA H 1 4.491 0.027 1 1 . . . . . 71 K HA . 18836 1 332 . 1 1 75 75 LYS CA C 13 55.357 0.29 1 1 . . . . . 71 K CA . 18836 1 333 . 1 1 75 75 LYS CB C 13 32.911 0.29 1 1 . . . . . 71 K CB . 18836 1 334 . 1 1 75 75 LYS N N 15 123.379 0.46 6 1 . . . . . 71 K N . 18836 1 335 . 1 1 76 76 PRO C C 13 173.880 0.29 1 1 . . . . . 72 P C . 18836 1 336 . 1 1 77 77 LYS H H 1 8.761 0.027 5 1 . . . . . 73 K H . 18836 1 337 . 1 1 77 77 LYS HA H 1 4.872 0.027 1 1 . . . . . 73 K HA . 18836 1 338 . 1 1 77 77 LYS C C 13 176.779 0.29 1 1 . . . . . 73 K C . 18836 1 339 . 1 1 77 77 LYS CA C 13 56.813 0.29 1 1 . . . . . 73 K CA . 18836 1 340 . 1 1 77 77 LYS CB C 13 33.359 0.29 1 1 . . . . . 73 K CB . 18836 1 341 . 1 1 77 77 LYS N N 15 123.001 0.46 4 1 . . . . . 73 K N . 18836 1 342 . 1 1 78 78 ARG H H 1 8.727 0.027 10 1 . . . . . 74 R H . 18836 1 343 . 1 1 78 78 ARG HA H 1 4.376 0.027 1 1 . . . . . 74 R HA . 18836 1 344 . 1 1 78 78 ARG C C 13 175.966 0.29 2 1 . . . . . 74 R C . 18836 1 345 . 1 1 78 78 ARG CA C 13 56.147 0.29 1 1 . . . . . 74 R CA . 18836 1 346 . 1 1 78 78 ARG CB C 13 30.947 0.29 2 1 . . . . . 74 R CB . 18836 1 347 . 1 1 78 78 ARG N N 15 123.377 0.46 9 1 . . . . . 74 R N . 18836 1 348 . 1 1 79 79 LEU H H 1 8.622 0.027 6 1 . . . . . 75 L H . 18836 1 349 . 1 1 79 79 LEU HA H 1 4.659 0.027 1 1 . . . . . 75 L HA . 18836 1 350 . 1 1 79 79 LEU C C 13 176.989 0.29 1 1 . . . . . 75 L C . 18836 1 351 . 1 1 79 79 LEU CA C 13 54.053 0.29 1 1 . . . . . 75 L CA . 18836 1 352 . 1 1 79 79 LEU CB C 13 42.625 0.29 1 1 . . . . . 75 L CB . 18836 1 353 . 1 1 79 79 LEU N N 15 124.852 0.46 6 1 . . . . . 75 L N . 18836 1 354 . 1 1 80 80 PHE H H 1 8.630 0.027 8 1 . . . . . 76 F H . 18836 1 355 . 1 1 80 80 PHE HA H 1 4.755 0.027 1 1 . . . . . 76 F HA . 18836 1 356 . 1 1 80 80 PHE C C 13 175.428 0.29 2 1 . . . . . 76 F C . 18836 1 357 . 1 1 80 80 PHE CA C 13 57.463 0.29 1 1 . . . . . 76 F CA . 18836 1 358 . 1 1 80 80 PHE CB C 13 40.078 0.29 1 1 . . . . . 76 F CB . 18836 1 359 . 1 1 80 80 PHE N N 15 121.658 0.46 7 1 . . . . . 76 F N . 18836 1 360 . 1 1 81 81 ALA H H 1 8.619 0.027 8 1 . . . . . 77 A H . 18836 1 361 . 1 1 81 81 ALA HA H 1 4.435 0.027 1 1 . . . . . 77 A HA . 18836 1 362 . 1 1 81 81 ALA C C 13 177.404 0.29 2 1 . . . . . 77 A C . 18836 1 363 . 1 1 81 81 ALA CA C 13 52.322 0.29 1 1 . . . . . 77 A CA . 18836 1 364 . 1 1 81 81 ALA CB C 13 19.582 0.29 1 1 . . . . . 77 A CB . 18836 1 365 . 1 1 81 81 ALA N N 15 125.715 0.46 7 1 . . . . . 77 A N . 18836 1 366 . 1 1 82 82 LEU H H 1 8.570 0.027 8 1 . . . . . 78 L H . 18836 1 367 . 1 1 82 82 LEU HA H 1 4.712 0.027 1 1 . . . . . 78 L HA . 18836 1 368 . 1 1 82 82 LEU C C 13 177.750 0.29 2 1 . . . . . 78 L C . 18836 1 369 . 1 1 82 82 LEU CA C 13 54.777 0.29 1 1 . . . . . 78 L CA . 18836 1 370 . 1 1 82 82 LEU CB C 13 42.612 0.29 1 1 . . . . . 78 L CB . 18836 1 371 . 1 1 82 82 LEU N N 15 122.453 0.46 7 1 . . . . . 78 L N . 18836 1 372 . 1 1 83 83 THR H H 1 8.518 0.027 8 1 . . . . . 79 T H . 18836 1 373 . 1 1 83 83 THR HA H 1 4.597 0.027 1 1 . . . . . 79 T HA . 18836 1 374 . 1 1 83 83 THR C C 13 174.360 0.29 2 1 . . . . . 79 T C . 18836 1 375 . 1 1 83 83 THR CA C 13 61.631 0.29 1 1 . . . . . 79 T CA . 18836 1 376 . 1 1 83 83 THR CB C 13 70.389 0.29 1 1 . . . . . 79 T CB . 18836 1 377 . 1 1 83 83 THR N N 15 115.185 0.46 7 1 . . . . . 79 T N . 18836 1 378 . 1 1 84 84 THR H H 1 8.477 0.027 7 1 . . . . . 80 T H . 18836 1 379 . 1 1 84 84 THR HA H 1 4.505 0.027 1 1 . . . . . 80 T HA . 18836 1 380 . 1 1 84 84 THR C C 13 174.663 0.29 1 1 . . . . . 80 T C . 18836 1 381 . 1 1 84 84 THR CA C 13 61.815 0.29 1 1 . . . . . 80 T CA . 18836 1 382 . 1 1 84 84 THR CB C 13 70.252 0.29 1 1 . . . . . 80 T CB . 18836 1 383 . 1 1 84 84 THR N N 15 116.438 0.46 6 1 . . . . . 80 T N . 18836 1 384 . 1 1 85 85 LYS H H 1 8.638 0.027 7 1 . . . . . 81 K H . 18836 1 385 . 1 1 85 85 LYS HA H 1 4.431 0.027 1 1 . . . . . 81 K HA . 18836 1 386 . 1 1 85 85 LYS C C 13 175.562 0.29 2 1 . . . . . 81 K C . 18836 1 387 . 1 1 85 85 LYS CA C 13 56.594 0.29 1 1 . . . . . 81 K CA . 18836 1 388 . 1 1 85 85 LYS CB C 13 33.432 0.29 1 1 . . . . . 81 K CB . 18836 1 389 . 1 1 85 85 LYS N N 15 124.053 0.46 6 1 . . . . . 81 K N . 18836 1 390 . 1 1 86 86 GLY H H 1 8.603 0.027 10 1 . . . . . 82 G H . 18836 1 391 . 1 1 86 86 GLY HA2 H 1 4.079 0.027 1 1 . . . . . 82 G HA . 18836 1 392 . 1 1 86 86 GLY HA3 H 1 4.079 0.027 1 1 . . . . . 82 G HA . 18836 1 393 . 1 1 86 86 GLY C C 13 173.360 0.29 4 1 . . . . . 82 G C . 18836 1 394 . 1 1 86 86 GLY CA C 13 45.284 0.29 1 1 . . . . . 82 G CA . 18836 1 395 . 1 1 86 86 GLY N N 15 112.121 0.46 9 1 . . . . . 82 G N . 18836 1 396 . 1 1 87 87 ALA H H 1 8.408 0.027 8 1 . . . . . 83 A H . 18836 1 397 . 1 1 87 87 ALA HA H 1 4.659 0.027 1 1 . . . . . 83 A HA . 18836 1 398 . 1 1 87 87 ALA C C 13 175.570 0.29 1 1 . . . . . 83 A C . 18836 1 399 . 1 1 87 87 ALA CA C 13 50.706 0.29 1 1 . . . . . 83 A CA . 18836 1 400 . 1 1 87 87 ALA CB C 13 18.202 0.29 1 1 . . . . . 83 A CB . 18836 1 401 . 1 1 87 87 ALA N N 15 124.813 0.46 7 1 . . . . . 83 A N . 18836 1 402 . 1 1 88 88 PRO C C 13 176.769 0.29 1 1 . . . . . 84 P C . 18836 1 403 . 1 1 88 88 PRO CA C 13 63.244 0.29 1 1 . . . . . 84 P CA . 18836 1 404 . 1 1 88 88 PRO CB C 13 32.248 0.29 1 1 . . . . . 84 P CB . 18836 1 405 . 1 1 89 89 ALA H H 1 8.694 0.027 9 1 . . . . . 85 A H . 18836 1 406 . 1 1 89 89 ALA HA H 1 4.335 0.027 1 1 . . . . . 85 A HA . 18836 1 407 . 1 1 89 89 ALA C C 13 177.838 0.29 1 1 . . . . . 85 A C . 18836 1 408 . 1 1 89 89 ALA CA C 13 52.808 0.29 1 1 . . . . . 85 A CA . 18836 1 409 . 1 1 89 89 ALA CB C 13 19.202 0.29 1 1 . . . . . 85 A CB . 18836 1 410 . 1 1 89 89 ALA N N 15 124.890 0.46 8 1 . . . . . 85 A N . 18836 1 411 . 1 1 90 90 HIS H H 1 8.450 0.027 6 1 . . . . . 86 H H . 18836 1 412 . 1 1 90 90 HIS HA H 1 4.719 0.027 1 1 . . . . . 86 H HA . 18836 1 413 . 1 1 90 90 HIS C C 13 175.733 0.29 2 1 . . . . . 86 H C . 18836 1 414 . 1 1 90 90 HIS N N 15 118.706 0.46 5 1 . . . . . 86 H N . 18836 1 415 . 1 1 91 91 SER H H 1 8.477 0.027 7 1 . . . . . 87 S H . 18836 1 416 . 1 1 91 91 SER HA H 1 4.547 0.027 1 1 . . . . . 87 S HA . 18836 1 417 . 1 1 91 91 SER CA C 13 58.511 0.29 1 1 . . . . . 87 S CA . 18836 1 418 . 1 1 91 91 SER CB C 13 64.138 0.29 1 1 . . . . . 87 S CB . 18836 1 419 . 1 1 91 91 SER N N 15 117.024 0.46 6 1 . . . . . 87 S N . 18836 1 420 . 1 1 92 92 GLN H H 1 8.582 0.027 6 1 . . . . . 88 Q H . 18836 1 421 . 1 1 92 92 GLN HA H 1 4.507 0.027 1 1 . . . . . 88 Q HA . 18836 1 422 . 1 1 92 92 GLN C C 13 176.442 0.29 2 1 . . . . . 88 Q C . 18836 1 423 . 1 1 92 92 GLN CA C 13 56.542 0.29 1 1 . . . . . 88 Q CA . 18836 1 424 . 1 1 92 92 GLN CB C 13 30.732 0.29 1 1 . . . . . 88 Q CB . 18836 1 425 . 1 1 92 92 GLN N N 15 122.983 0.46 5 1 . . . . . 88 Q N . 18836 1 426 . 1 1 93 93 VAL H H 1 8.572 0.027 6 1 . . . . . 89 V H . 18836 1 427 . 1 1 93 93 VAL HA H 1 4.539 0.027 1 1 . . . . . 89 V HA . 18836 1 428 . 1 1 93 93 VAL C C 13 175.936 0.29 1 1 . . . . . 89 V C . 18836 1 429 . 1 1 93 93 VAL CA C 13 62.715 0.29 1 1 . . . . . 89 V CA . 18836 1 430 . 1 1 93 93 VAL CB C 13 32.887 0.29 1 1 . . . . . 89 V CB . 18836 1 431 . 1 1 93 93 VAL N N 15 124.186 0.46 5 1 . . . . . 89 V N . 18836 1 432 . 1 1 94 94 LYS H H 1 8.605 0.027 10 1 . . . . . 90 K H . 18836 1 433 . 1 1 94 94 LYS HA H 1 4.406 0.027 1 1 . . . . . 90 K HA . 18836 1 434 . 1 1 94 94 LYS C C 13 176.192 0.29 2 1 . . . . . 90 K C . 18836 1 435 . 1 1 94 94 LYS CA C 13 56.231 0.29 1 1 . . . . . 90 K CA . 18836 1 436 . 1 1 94 94 LYS CB C 13 33.306 0.29 1 1 . . . . . 90 K CB . 18836 1 437 . 1 1 94 94 LYS N N 15 126.016 0.46 9 1 . . . . . 90 K N . 18836 1 438 . 1 1 95 95 PHE H H 1 8.560 0.027 4 1 . . . . . 91 F H . 18836 1 439 . 1 1 95 95 PHE HA H 1 4.535 0.027 1 1 . . . . . 91 F HA . 18836 1 440 . 1 1 95 95 PHE C C 13 175.513 0.29 2 1 . . . . . 91 F C . 18836 1 441 . 1 1 95 95 PHE N N 15 122.433 0.46 4 1 . . . . . 91 F N . 18836 1 442 . 1 1 96 96 LYS H H 1 8.725 0.027 8 1 . . . . . 92 K H . 18836 1 443 . 1 1 96 96 LYS HA H 1 4.433 0.027 1 1 . . . . . 92 K HA . 18836 1 444 . 1 1 96 96 LYS C C 13 176.171 0.29 1 1 . . . . . 92 K C . 18836 1 445 . 1 1 96 96 LYS CA C 13 56.186 0.29 2 1 . . . . . 92 K CA . 18836 1 446 . 1 1 96 96 LYS CB C 13 33.635 0.29 2 1 . . . . . 92 K CB . 18836 1 447 . 1 1 96 96 LYS N N 15 124.478 0.46 7 1 . . . . . 92 K N . 18836 1 448 . 1 1 97 97 LEU H H 1 8.636 0.027 9 1 . . . . . 93 L H . 18836 1 449 . 1 1 97 97 LEU HA H 1 4.396 0.027 1 1 . . . . . 93 L HA . 18836 1 450 . 1 1 97 97 LEU C C 13 176.230 0.29 3 1 . . . . . 93 L C . 18836 1 451 . 1 1 97 97 LEU CA C 13 55.752 0.29 1 1 . . . . . 93 L CA . 18836 1 452 . 1 1 97 97 LEU CB C 13 42.583 0.29 1 1 . . . . . 93 L CB . 18836 1 453 . 1 1 97 97 LEU N N 15 124.857 0.46 8 1 . . . . . 93 L N . 18836 1 454 . 1 1 98 98 GLY H H 1 8.696 0.027 8 1 . . . . . 94 G H . 18836 1 455 . 1 1 98 98 GLY HA2 H 1 4.040 0.027 1 1 . . . . . 94 G HA . 18836 1 456 . 1 1 98 98 GLY HA3 H 1 4.040 0.027 1 1 . . . . . 94 G HA . 18836 1 457 . 1 1 98 98 GLY C C 13 173.808 0.29 2 1 . . . . . 94 G C . 18836 1 458 . 1 1 98 98 GLY CA C 13 45.294 0.29 1 1 . . . . . 94 G CA . 18836 1 459 . 1 1 98 98 GLY N N 15 110.111 0.46 7 1 . . . . . 94 G N . 18836 1 460 . 1 1 99 99 ASP H H 1 8.396 0.027 8 1 . . . . . 95 D H . 18836 1 461 . 1 1 99 99 ASP HA H 1 4.690 0.027 1 1 . . . . . 95 D HA . 18836 1 462 . 1 1 99 99 ASP C C 13 176.173 0.29 1 1 . . . . . 95 D C . 18836 1 463 . 1 1 99 99 ASP CA C 13 54.579 0.29 1 1 . . . . . 95 D CA . 18836 1 464 . 1 1 99 99 ASP CB C 13 41.514 0.29 1 1 . . . . . 95 D CB . 18836 1 465 . 1 1 99 99 ASP N N 15 120.950 0.46 7 1 . . . . . 95 D N . 18836 1 466 . 1 1 100 100 TYR H H 1 8.330 0.027 7 1 . . . . . 96 Y H . 18836 1 467 . 1 1 100 100 TYR HA H 1 4.590 0.027 1 1 . . . . . 96 Y HA . 18836 1 468 . 1 1 100 100 TYR C C 13 175.546 0.29 2 1 . . . . . 96 Y C . 18836 1 469 . 1 1 100 100 TYR CA C 13 58.322 0.29 1 1 . . . . . 96 Y CA . 18836 1 470 . 1 1 100 100 TYR CB C 13 38.880 0.29 1 1 . . . . . 96 Y CB . 18836 1 471 . 1 1 100 100 TYR N N 15 120.623 0.46 6 1 . . . . . 96 Y N . 18836 1 472 . 1 1 101 101 LEU H H 1 8.417 0.027 8 1 . . . . . 97 L H . 18836 1 473 . 1 1 101 101 LEU HA H 1 4.349 0.027 1 1 . . . . . 97 L HA . 18836 1 474 . 1 1 101 101 LEU C C 13 176.880 0.29 2 1 . . . . . 97 L C . 18836 1 475 . 1 1 101 101 LEU CA C 13 55.016 0.29 1 1 . . . . . 97 L CA . 18836 1 476 . 1 1 101 101 LEU CB C 13 42.399 0.29 1 1 . . . . . 97 L CB . 18836 1 477 . 1 1 101 101 LEU N N 15 124.097 0.46 7 1 . . . . . 97 L N . 18836 1 478 . 1 1 102 102 MET H H 1 8.448 0.027 8 1 . . . . . 98 M H . 18836 1 479 . 1 1 102 102 MET HA H 1 4.435 0.027 1 1 . . . . . 98 M HA . 18836 1 480 . 1 1 102 102 MET C C 13 175.850 0.29 2 1 . . . . . 98 M C . 18836 1 481 . 1 1 102 102 MET CA C 13 55.567 0.29 1 1 . . . . . 98 M CA . 18836 1 482 . 1 1 102 102 MET CB C 13 33.251 0.29 1 1 . . . . . 98 M CB . 18836 1 483 . 1 1 102 102 MET N N 15 121.390 0.46 7 1 . . . . . 98 M N . 18836 1 484 . 1 1 103 103 PHE H H 1 8.532 0.027 8 1 . . . . . 99 F H . 18836 1 485 . 1 1 103 103 PHE HA H 1 4.825 0.027 1 1 . . . . . 99 F HA . 18836 1 486 . 1 1 103 103 PHE C C 13 176.061 0.29 2 1 . . . . . 99 F C . 18836 1 487 . 1 1 103 103 PHE CA C 13 57.459 0.29 1 1 . . . . . 99 F CA . 18836 1 488 . 1 1 103 103 PHE CB C 13 40.106 0.29 1 1 . . . . . 99 F CB . 18836 1 489 . 1 1 103 103 PHE N N 15 120.727 0.46 7 1 . . . . . 99 F N . 18836 1 490 . 1 1 104 104 GLY H H 1 8.551 0.027 8 1 . . . . . 100 G H . 18836 1 491 . 1 1 104 104 GLY HA2 H 1 4.246 0.027 1 1 . . . . . 100 G HA . 18836 1 492 . 1 1 104 104 GLY HA3 H 1 4.246 0.027 1 1 . . . . . 100 G HA . 18836 1 493 . 1 1 104 104 GLY C C 13 173.239 0.29 2 1 . . . . . 100 G C . 18836 1 494 . 1 1 104 104 GLY CA C 13 44.808 0.29 1 1 . . . . . 100 G CA . 18836 1 495 . 1 1 104 104 GLY N N 15 110.162 0.46 7 1 . . . . . 100 G N . 18836 1 496 . 1 1 105 105 PRO C C 13 177.180 0.29 1 1 . . . . . 101 P C . 18836 1 497 . 1 1 105 105 PRO CA C 13 63.842 0.29 1 1 . . . . . 101 P CA . 18836 1 498 . 1 1 105 105 PRO CB C 13 32.526 0.29 1 1 . . . . . 101 P CB . 18836 1 499 . 1 1 105 105 PRO N N 15 121.013 0.46 2 1 . . . . . 101 P N . 18836 1 500 . 1 1 106 106 GLU H H 1 8.997 0.027 8 1 . . . . . 102 E H . 18836 1 501 . 1 1 106 106 GLU HA H 1 4.425 0.027 1 1 . . . . . 102 E HA . 18836 1 502 . 1 1 106 106 GLU C C 13 176.961 0.29 2 1 . . . . . 102 E C . 18836 1 503 . 1 1 106 106 GLU CA C 13 57.005 0.29 1 1 . . . . . 102 E CA . 18836 1 504 . 1 1 106 106 GLU CB C 13 29.940 0.29 1 1 . . . . . 102 E CB . 18836 1 505 . 1 1 106 106 GLU N N 15 121.002 0.46 7 1 . . . . . 102 E N . 18836 1 506 . 1 1 107 107 THR H H 1 8.407 0.027 8 1 . . . . . 103 T H . 18836 1 507 . 1 1 107 107 THR HA H 1 4.471 0.027 1 1 . . . . . 103 T HA . 18836 1 508 . 1 1 107 107 THR C C 13 174.658 0.29 1 1 . . . . . 103 T C . 18836 1 509 . 1 1 107 107 THR CA C 13 62.122 0.29 1 1 . . . . . 103 T CA . 18836 1 510 . 1 1 107 107 THR CB C 13 70.142 0.29 1 1 . . . . . 103 T CB . 18836 1 511 . 1 1 107 107 THR N N 15 115.754 0.46 7 1 . . . . . 103 T N . 18836 1 512 . 1 1 108 108 ARG H H 1 8.655 0.027 7 1 . . . . . 104 R H . 18836 1 513 . 1 1 108 108 ARG HA H 1 4.479 0.027 1 1 . . . . . 104 R HA . 18836 1 514 . 1 1 108 108 ARG C C 13 176.667 0.29 1 1 . . . . . 104 R C . 18836 1 515 . 1 1 108 108 ARG CA C 13 56.410 0.29 1 1 . . . . . 104 R CA . 18836 1 516 . 1 1 108 108 ARG CB C 13 31.306 0.29 1 1 . . . . . 104 R CB . 18836 1 517 . 1 1 108 108 ARG N N 15 123.866 0.46 6 1 . . . . . 104 R N . 18836 1 518 . 1 1 109 109 GLY H H 1 8.636 0.027 6 1 . . . . . 105 G H . 18836 1 519 . 1 1 109 109 GLY HA2 H 1 4.015 0.027 1 1 . . . . . 105 G HA . 18836 1 520 . 1 1 109 109 GLY HA3 H 1 4.015 0.027 1 1 . . . . . 105 G HA . 18836 1 521 . 1 1 109 109 GLY C C 13 175.209 0.29 2 1 . . . . . 105 G C . 18836 1 522 . 1 1 109 109 GLY CA C 13 45.085 0.29 1 1 . . . . . 105 G CA . 18836 1 523 . 1 1 109 109 GLY N N 15 110.200 0.46 5 1 . . . . . 105 G N . 18836 1 524 . 1 1 110 110 ILE H H 1 8.317 0.027 1 1 . . . . . 106 I H . 18836 1 525 . 1 1 110 110 ILE N N 15 120.545 0.46 1 1 . . . . . 106 I N . 18836 1 526 . 1 1 111 111 PRO CA C 13 63.337 0.29 1 1 . . . . . 107 P CA . 18836 1 527 . 1 1 111 111 PRO CB C 13 32.267 0.29 1 1 . . . . . 107 P CB . 18836 1 528 . 1 1 111 111 PRO N N 15 121.924 0.46 2 1 . . . . . 107 P N . 18836 1 529 . 1 1 112 112 MET H H 1 8.781 0.027 6 1 . . . . . 108 M H . 18836 1 530 . 1 1 112 112 MET HA H 1 4.531 0.027 1 1 . . . . . 108 M HA . 18836 1 531 . 1 1 112 112 MET C C 13 176.572 0.29 1 1 . . . . . 108 M C . 18836 1 532 . 1 1 112 112 MET CA C 13 56.567 0.29 1 1 . . . . . 108 M CA . 18836 1 533 . 1 1 112 112 MET CB C 13 33.195 0.29 1 1 . . . . . 108 M CB . 18836 1 534 . 1 1 112 112 MET N N 15 121.868 0.46 5 1 . . . . . 108 M N . 18836 1 535 . 1 1 113 113 SER H H 1 8.671 0.027 7 1 . . . . . 109 S H . 18836 1 536 . 1 1 113 113 SER HA H 1 4.575 0.027 1 1 . . . . . 109 S HA . 18836 1 537 . 1 1 113 113 SER CA C 13 58.487 0.29 1 1 . . . . . 109 S CA . 18836 1 538 . 1 1 113 113 SER CB C 13 63.998 0.29 1 1 . . . . . 109 S CB . 18836 1 539 . 1 1 113 113 SER N N 15 117.553 0.46 6 1 . . . . . 109 S N . 18836 1 540 . 1 1 114 114 ILE H H 1 8.454 0.027 4 1 . . . . . 110 I H . 18836 1 541 . 1 1 114 114 ILE HA H 1 4.292 0.027 1 1 . . . . . 110 I HA . 18836 1 542 . 1 1 114 114 ILE CA C 13 61.408 0.29 1 1 . . . . . 110 I CA . 18836 1 543 . 1 1 114 114 ILE CB C 13 38.969 0.29 1 1 . . . . . 110 I CB . 18836 1 544 . 1 1 114 114 ILE N N 15 123.368 0.46 3 1 . . . . . 110 I N . 18836 1 545 . 1 1 115 115 LEU H H 1 8.502 0.027 8 1 . . . . . 111 L H . 18836 1 546 . 1 1 115 115 LEU HA H 1 4.431 0.027 1 1 . . . . . 111 L HA . 18836 1 547 . 1 1 115 115 LEU C C 13 177.136 0.29 1 1 . . . . . 111 L C . 18836 1 548 . 1 1 115 115 LEU CA C 13 55.306 0.29 1 1 . . . . . 111 L CA . 18836 1 549 . 1 1 115 115 LEU CB C 13 42.466 0.29 1 1 . . . . . 111 L CB . 18836 1 550 . 1 1 115 115 LEU N N 15 126.015 0.46 7 1 . . . . . 111 L N . 18836 1 551 . 1 1 116 116 ASN H H 1 8.703 0.027 8 1 . . . . . 112 N H . 18836 1 552 . 1 1 116 116 ASN HA H 1 4.803 0.027 1 1 . . . . . 112 N HA . 18836 1 553 . 1 1 116 116 ASN C C 13 175.124 0.29 3 1 . . . . . 112 N C . 18836 1 554 . 1 1 116 116 ASN CA C 13 53.396 0.29 1 1 . . . . . 112 N CA . 18836 1 555 . 1 1 116 116 ASN CB C 13 39.077 0.29 1 1 . . . . . 112 N CB . 18836 1 556 . 1 1 116 116 ASN N N 15 120.011 0.46 7 1 . . . . . 112 N N . 18836 1 557 . 1 1 117 117 GLU H H 1 8.515 0.027 9 1 . . . . . 113 E H . 18836 1 558 . 1 1 117 117 GLU HA H 1 4.377 0.027 1 1 . . . . . 113 E HA . 18836 1 559 . 1 1 117 117 GLU C C 13 176.293 0.29 2 1 . . . . . 113 E C . 18836 1 560 . 1 1 117 117 GLU CA C 13 56.542 0.29 1 1 . . . . . 113 E CA . 18836 1 561 . 1 1 117 117 GLU CB C 13 30.785 0.29 1 1 . . . . . 113 E CB . 18836 1 562 . 1 1 117 117 GLU N N 15 121.357 0.46 8 1 . . . . . 113 E N . 18836 1 563 . 1 1 118 118 MET H H 1 8.700 0.027 6 1 . . . . . 114 M H . 18836 1 564 . 1 1 118 118 MET HA H 1 4.865 0.027 1 1 . . . . . 114 M HA . 18836 1 565 . 1 1 118 118 MET C C 13 174.228 0.29 1 1 . . . . . 114 M C . 18836 1 566 . 1 1 118 118 MET N N 15 122.970 0.46 5 1 . . . . . 114 M N . 18836 1 567 . 1 1 120 120 MET H H 1 8.824 0.027 2 1 . . . . . 116 M H . 18836 1 568 . 1 1 120 120 MET C C 13 176.528 0.29 1 1 . . . . . 116 M C . 18836 1 569 . 1 1 120 120 MET CA C 13 56.057 0.29 1 1 . . . . . 116 M CA . 18836 1 570 . 1 1 120 120 MET CB C 13 33.319 0.29 1 1 . . . . . 116 M CB . 18836 1 571 . 1 1 120 120 MET N N 15 122.880 0.46 2 1 . . . . . 116 M N . 18836 1 572 . 1 1 121 121 GLU H H 1 8.823 0.027 6 1 . . . . . 117 E H . 18836 1 573 . 1 1 121 121 GLU HA H 1 4.357 0.027 1 1 . . . . . 117 E HA . 18836 1 574 . 1 1 121 121 GLU C C 13 176.472 0.29 2 1 . . . . . 117 E C . 18836 1 575 . 1 1 121 121 GLU N N 15 122.874 0.46 5 1 . . . . . 117 E N . 18836 1 576 . 1 1 122 122 GLN H H 1 8.727 0.027 8 1 . . . . . 118 Q H . 18836 1 577 . 1 1 122 122 GLN HA H 1 4.422 0.027 1 1 . . . . . 118 Q HA . 18836 1 578 . 1 1 122 122 GLN C C 13 176.003 0.29 2 1 . . . . . 118 Q C . 18836 1 579 . 1 1 122 122 GLN CA C 13 55.904 0.29 1 1 . . . . . 118 Q CA . 18836 1 580 . 1 1 122 122 GLN CB C 13 29.830 0.29 1 1 . . . . . 118 Q CB . 18836 1 581 . 1 1 122 122 GLN N N 15 122.482 0.46 7 1 . . . . . 118 Q N . 18836 1 582 . 1 1 123 123 LYS H H 1 8.656 0.027 4 1 . . . . . 119 K H . 18836 1 583 . 1 1 123 123 LYS N N 15 123.881 0.46 3 1 . . . . . 119 K N . 18836 1 584 . 1 1 125 125 ARG H H 1 8.737 0.027 5 1 . . . . . 121 R H . 18836 1 585 . 1 1 125 125 ARG HA H 1 4.368 0.027 1 1 . . . . . 121 R HA . 18836 1 586 . 1 1 125 125 ARG CA C 13 55.996 0.29 1 1 . . . . . 121 R CA . 18836 1 587 . 1 1 125 125 ARG CB C 13 31.116 0.29 1 1 . . . . . 121 R CB . 18836 1 588 . 1 1 125 125 ARG N N 15 126.512 0.46 4 1 . . . . . 121 R N . 18836 1 589 . 1 1 126 126 ILE H H 1 8.644 0.027 5 1 . . . . . 122 I H . 18836 1 590 . 1 1 126 126 ILE HA H 1 4.539 0.027 1 1 . . . . . 122 I HA . 18836 1 591 . 1 1 126 126 ILE N N 15 125.242 0.46 4 1 . . . . . 122 I N . 18836 1 592 . 1 1 128 128 MET H H 1 8.796 0.027 6 1 . . . . . 124 M H . 18836 1 593 . 1 1 128 128 MET HA H 1 4.526 0.027 1 1 . . . . . 124 M HA . 18836 1 594 . 1 1 128 128 MET C C 13 176.667 0.29 1 1 . . . . . 124 M C . 18836 1 595 . 1 1 128 128 MET CA C 13 55.962 0.29 1 1 . . . . . 124 M CA . 18836 1 596 . 1 1 128 128 MET CB C 13 32.320 0.29 1 1 . . . . . 124 M CB . 18836 1 597 . 1 1 128 128 MET N N 15 121.872 0.46 5 1 . . . . . 124 M N . 18836 1 598 . 1 1 129 129 THR H H 1 8.421 0.027 8 1 . . . . . 125 T H . 18836 1 599 . 1 1 129 129 THR HA H 1 4.475 0.027 1 1 . . . . . 125 T HA . 18836 1 600 . 1 1 129 129 THR C C 13 174.466 0.29 2 1 . . . . . 125 T C . 18836 1 601 . 1 1 129 129 THR CA C 13 61.691 0.29 1 1 . . . . . 125 T CA . 18836 1 602 . 1 1 129 129 THR CB C 13 70.439 0.29 1 1 . . . . . 125 T CB . 18836 1 603 . 1 1 129 129 THR N N 15 115.330 0.46 7 1 . . . . . 125 T N . 18836 1 604 . 1 1 130 130 ALA H H 1 8.635 0.027 8 1 . . . . . 126 A H . 18836 1 605 . 1 1 130 130 ALA HA H 1 4.427 0.027 1 1 . . . . . 126 A HA . 18836 1 606 . 1 1 130 130 ALA C C 13 177.546 0.29 2 1 . . . . . 126 A C . 18836 1 607 . 1 1 130 130 ALA CA C 13 52.830 0.29 1 1 . . . . . 126 A CA . 18836 1 608 . 1 1 130 130 ALA CB C 13 19.394 0.29 1 1 . . . . . 126 A CB . 18836 1 609 . 1 1 130 130 ALA N N 15 126.357 0.46 7 1 . . . . . 126 A N . 18836 1 610 . 1 1 131 131 ASN H H 1 8.669 0.027 7 1 . . . . . 127 N H . 18836 1 611 . 1 1 131 131 ASN HA H 1 4.840 0.027 1 1 . . . . . 127 N HA . 18836 1 612 . 1 1 131 131 ASN C C 13 175.603 0.29 1 1 . . . . . 127 N C . 18836 1 613 . 1 1 131 131 ASN CA C 13 53.221 0.29 1 1 . . . . . 127 N CA . 18836 1 614 . 1 1 131 131 ASN CB C 13 39.037 0.29 1 1 . . . . . 127 N CB . 18836 1 615 . 1 1 131 131 ASN N N 15 118.324 0.46 6 1 . . . . . 127 N N . 18836 1 616 . 1 1 132 132 SER H H 1 8.539 0.027 5 1 . . . . . 128 S H . 18836 1 617 . 1 1 132 132 SER HA H 1 4.535 0.027 1 1 . . . . . 128 S HA . 18836 1 618 . 1 1 132 132 SER CA C 13 59.042 0.29 1 1 . . . . . 128 S CA . 18836 1 619 . 1 1 132 132 SER CB C 13 64.081 0.29 1 1 . . . . . 128 S CB . 18836 1 620 . 1 1 132 132 SER N N 15 116.850 0.46 4 1 . . . . . 128 S N . 18836 1 621 . 1 1 133 133 ARG H H 1 8.651 0.027 6 1 . . . . . 129 R H . 18836 1 622 . 1 1 133 133 ARG HA H 1 4.696 0.027 1 1 . . . . . 129 R HA . 18836 1 623 . 1 1 133 133 ARG C C 13 176.565 0.29 2 1 . . . . . 129 R C . 18836 1 624 . 1 1 133 133 ARG CA C 13 56.631 0.29 1 1 . . . . . 129 R CA . 18836 1 625 . 1 1 133 133 ARG CB C 13 31.019 0.29 1 1 . . . . . 129 R CB . 18836 1 626 . 1 1 133 133 ARG N N 15 122.832 0.46 5 1 . . . . . 129 R N . 18836 1 627 . 1 1 134 134 SER H H 1 8.570 0.027 11 1 . . . . . 130 S H . 18836 1 628 . 1 1 134 134 SER HA H 1 4.549 0.027 1 1 . . . . . 130 S HA . 18836 1 629 . 1 1 134 134 SER C C 13 174.802 0.29 2 1 . . . . . 130 S C . 18836 1 630 . 1 1 134 134 SER CA C 13 58.673 0.29 1 1 . . . . . 130 S CA . 18836 1 631 . 1 1 134 134 SER CB C 13 64.031 0.29 1 1 . . . . . 130 S CB . 18836 1 632 . 1 1 134 134 SER N N 15 117.059 0.46 10 1 . . . . . 130 S N . 18836 1 633 . 1 1 135 135 MET H H 1 8.667 0.027 8 1 . . . . . 131 M H . 18836 1 634 . 1 1 135 135 MET HA H 1 4.620 0.027 1 1 . . . . . 131 M HA . 18836 1 635 . 1 1 135 135 MET C C 13 175.892 0.29 2 1 . . . . . 131 M C . 18836 1 636 . 1 1 135 135 MET CA C 13 55.657 0.29 1 1 . . . . . 131 M CA . 18836 1 637 . 1 1 135 135 MET CB C 13 33.212 0.29 1 1 . . . . . 131 M CB . 18836 1 638 . 1 1 135 135 MET N N 15 122.702 0.46 7 1 . . . . . 131 M N . 18836 1 639 . 1 1 136 136 ASN H H 1 8.738 0.027 8 1 . . . . . 132 N H . 18836 1 640 . 1 1 136 136 ASN HA H 1 4.832 0.027 1 1 . . . . . 132 N HA . 18836 1 641 . 1 1 136 136 ASN C C 13 175.387 0.29 2 1 . . . . . 132 N C . 18836 1 642 . 1 1 136 136 ASN CA C 13 53.327 0.29 2 1 . . . . . 132 N CA . 18836 1 643 . 1 1 136 136 ASN CB C 13 38.814 0.29 2 1 . . . . . 132 N CB . 18836 1 644 . 1 1 136 136 ASN N N 15 120.322 0.46 7 1 . . . . . 132 N N . 18836 1 645 . 1 1 137 137 LEU H H 1 8.588 0.027 8 1 . . . . . 133 L H . 18836 1 646 . 1 1 137 137 LEU C C 13 177.671 0.29 2 1 . . . . . 133 L C . 18836 1 647 . 1 1 137 137 LEU CA C 13 55.339 0.29 2 1 . . . . . 133 L CA . 18836 1 648 . 1 1 137 137 LEU CB C 13 42.406 0.29 2 1 . . . . . 133 L CB . 18836 1 649 . 1 1 137 137 LEU N N 15 123.505 0.46 7 1 . . . . . 133 L N . 18836 1 650 . 1 1 138 138 SER H H 1 8.599 0.027 8 1 . . . . . 134 S H . 18836 1 651 . 1 1 138 138 SER HA H 1 4.540 0.027 1 1 . . . . . 134 S HA . 18836 1 652 . 1 1 138 138 SER C C 13 174.586 0.29 1 1 . . . . . 134 S C . 18836 1 653 . 1 1 138 138 SER CA C 13 58.904 0.29 1 1 . . . . . 134 S CA . 18836 1 654 . 1 1 138 138 SER CB C 13 64.222 0.29 1 1 . . . . . 134 S CB . 18836 1 655 . 1 1 138 138 SER N N 15 116.477 0.46 7 1 . . . . . 134 S N . 18836 1 656 . 1 1 139 139 ASN H H 1 8.687 0.027 10 1 . . . . . 135 N H . 18836 1 657 . 1 1 139 139 ASN HA H 1 4.892 0.027 1 1 . . . . . 135 N HA . 18836 1 658 . 1 1 139 139 ASN C C 13 175.058 0.29 3 1 . . . . . 135 N C . 18836 1 659 . 1 1 139 139 ASN CA C 13 53.340 0.29 1 1 . . . . . 135 N CA . 18836 1 660 . 1 1 139 139 ASN CB C 13 38.973 0.29 1 1 . . . . . 135 N CB . 18836 1 661 . 1 1 139 139 ASN N N 15 121.083 0.46 9 1 . . . . . 135 N N . 18836 1 662 . 1 1 140 140 SER H H 1 8.463 0.027 7 1 . . . . . 136 S H . 18836 1 663 . 1 1 140 140 SER C C 13 175.204 0.29 3 1 . . . . . 136 S C . 18836 1 664 . 1 1 140 140 SER CA C 13 58.791 0.29 1 1 . . . . . 136 S CA . 18836 1 665 . 1 1 140 140 SER CB C 13 64.256 0.29 1 1 . . . . . 136 S CB . 18836 1 666 . 1 1 140 140 SER N N 15 116.365 0.46 6 1 . . . . . 136 S N . 18836 1 667 . 1 1 141 141 VAL H H 1 8.362 0.027 8 1 . . . . . 137 V H . 18836 1 668 . 1 1 141 141 VAL HA H 1 4.571 0.027 1 1 . . . . . 137 V HA . 18836 1 669 . 1 1 141 141 VAL C C 13 175.814 0.29 3 1 . . . . . 137 V C . 18836 1 670 . 1 1 141 141 VAL CA C 13 62.368 0.29 1 1 . . . . . 137 V CA . 18836 1 671 . 1 1 141 141 VAL CB C 13 33.085 0.29 1 1 . . . . . 137 V CB . 18836 1 672 . 1 1 141 141 VAL N N 15 121.905 0.46 7 1 . . . . . 137 V N . 18836 1 673 . 1 1 142 142 ALA H H 1 8.559 0.027 11 1 . . . . . 138 A H . 18836 1 674 . 1 1 142 142 ALA HA H 1 4.453 0.027 1 1 . . . . . 138 A HA . 18836 1 675 . 1 1 142 142 ALA C C 13 177.629 0.29 3 1 . . . . . 138 A C . 18836 1 676 . 1 1 142 142 ALA CA C 13 52.605 0.29 1 1 . . . . . 138 A CA . 18836 1 677 . 1 1 142 142 ALA CB C 13 19.304 0.29 1 1 . . . . . 138 A CB . 18836 1 678 . 1 1 142 142 ALA N N 15 128.141 0.46 10 1 . . . . . 138 A N . 18836 1 679 . 1 1 143 143 VAL H H 1 8.408 0.027 9 1 . . . . . 139 V H . 18836 1 680 . 1 1 143 143 VAL HA H 1 4.269 0.027 1 1 . . . . . 139 V HA . 18836 1 681 . 1 1 143 143 VAL C C 13 176.420 0.29 2 1 . . . . . 139 V C . 18836 1 682 . 1 1 143 143 VAL CA C 13 62.356 0.29 1 1 . . . . . 139 V CA . 18836 1 683 . 1 1 143 143 VAL CB C 13 33.151 0.29 1 1 . . . . . 139 V CB . 18836 1 684 . 1 1 143 143 VAL N N 15 120.347 0.46 8 1 . . . . . 139 V N . 18836 1 685 . 1 1 144 144 THR H H 1 8.509 0.027 8 1 . . . . . 140 T H . 18836 1 686 . 1 1 144 144 THR HA H 1 4.442 0.027 1 1 . . . . . 140 T HA . 18836 1 687 . 1 1 144 144 THR C C 13 174.257 0.29 2 1 . . . . . 140 T C . 18836 1 688 . 1 1 144 144 THR CA C 13 62.190 0.29 1 1 . . . . . 140 T CA . 18836 1 689 . 1 1 144 144 THR CB C 13 70.258 0.29 1 1 . . . . . 140 T CB . 18836 1 690 . 1 1 144 144 THR N N 15 119.451 0.46 7 1 . . . . . 140 T N . 18836 1 691 . 1 1 145 145 VAL H H 1 8.461 0.027 8 1 . . . . . 141 V H . 18836 1 692 . 1 1 145 145 VAL HA H 1 4.176 0.027 1 1 . . . . . 141 V HA . 18836 1 693 . 1 1 145 145 VAL C C 13 175.690 0.29 2 1 . . . . . 141 V C . 18836 1 694 . 1 1 145 145 VAL CA C 13 62.270 0.29 1 1 . . . . . 141 V CA . 18836 1 695 . 1 1 145 145 VAL CB C 13 33.133 0.29 1 1 . . . . . 141 V CB . 18836 1 696 . 1 1 145 145 VAL N N 15 123.698 0.46 7 1 . . . . . 141 V N . 18836 1 697 . 1 1 146 146 TYR H H 1 8.584 0.027 8 1 . . . . . 142 Y H . 18836 1 698 . 1 1 146 146 TYR HA H 1 4.605 0.027 1 1 . . . . . 142 Y HA . 18836 1 699 . 1 1 146 146 TYR C C 13 175.803 0.29 2 1 . . . . . 142 Y C . 18836 1 700 . 1 1 146 146 TYR CA C 13 58.312 0.29 1 1 . . . . . 142 Y CA . 18836 1 701 . 1 1 146 146 TYR CB C 13 38.963 0.29 1 1 . . . . . 142 Y CB . 18836 1 702 . 1 1 146 146 TYR N N 15 125.226 0.46 7 1 . . . . . 142 Y N . 18836 1 703 . 1 1 147 147 GLU H H 1 8.632 0.027 4 1 . . . . . 143 E H . 18836 1 704 . 1 1 147 147 GLU C C 13 176.343 0.29 1 1 . . . . . 143 E C . 18836 1 705 . 1 1 147 147 GLU N N 15 124.038 0.46 3 1 . . . . . 143 E N . 18836 1 706 . 1 1 148 148 ALA H H 1 8.519 0.027 7 1 . . . . . 144 A H . 18836 1 707 . 1 1 148 148 ALA C C 13 174.906 0.29 2 1 . . . . . 144 A C . 18836 1 708 . 1 1 148 148 ALA CA C 13 53.688 0.29 1 1 . . . . . 144 A CA . 18836 1 709 . 1 1 148 148 ALA CB C 13 18.896 0.29 1 1 . . . . . 144 A CB . 18836 1 710 . 1 1 148 148 ALA N N 15 125.745 0.46 6 1 . . . . . 144 A N . 18836 1 711 . 1 1 149 149 TRP H H 1 8.020 0.027 7 1 . . . . . 145 W H . 18836 1 712 . 1 1 149 149 TRP C C 13 176.567 0.29 2 1 . . . . . 145 W C . 18836 1 713 . 1 1 149 149 TRP CA C 13 57.430 0.29 1 1 . . . . . 145 W CA . 18836 1 714 . 1 1 149 149 TRP CB C 13 29.018 0.29 1 1 . . . . . 145 W CB . 18836 1 715 . 1 1 149 149 TRP N N 15 118.034 0.46 6 1 . . . . . 145 W N . 18836 1 716 . 1 1 150 150 ARG H H 1 7.825 0.027 8 1 . . . . . 146 R H . 18836 1 717 . 1 1 150 150 ARG HA H 1 4.157 0.027 1 1 . . . . . 146 R HA . 18836 1 718 . 1 1 150 150 ARG C C 13 176.134 0.29 1 1 . . . . . 146 R C . 18836 1 719 . 1 1 150 150 ARG CA C 13 56.506 0.29 1 1 . . . . . 146 R CA . 18836 1 720 . 1 1 150 150 ARG CB C 13 30.865 0.29 1 1 . . . . . 146 R CB . 18836 1 721 . 1 1 150 150 ARG N N 15 122.517 0.46 7 1 . . . . . 146 R N . 18836 1 722 . 1 1 151 151 GLN H H 1 8.317 0.027 6 1 . . . . . 147 Q H . 18836 1 723 . 1 1 151 151 GLN HA H 1 4.311 0.027 1 1 . . . . . 147 Q HA . 18836 1 724 . 1 1 151 151 GLN C C 13 176.183 0.29 1 1 . . . . . 147 Q C . 18836 1 725 . 1 1 151 151 GLN CA C 13 56.096 0.29 1 1 . . . . . 147 Q CA . 18836 1 726 . 1 1 151 151 GLN CB C 13 29.379 0.29 1 1 . . . . . 147 Q CB . 18836 1 727 . 1 1 151 151 GLN N N 15 120.975 0.46 5 1 . . . . . 147 Q N . 18836 1 728 . 1 1 152 152 LEU H H 1 8.516 0.027 7 1 . . . . . 148 L H . 18836 1 729 . 1 1 152 152 LEU HA H 1 4.411 0.027 1 1 . . . . . 148 L HA . 18836 1 730 . 1 1 152 152 LEU C C 13 177.970 0.29 1 1 . . . . . 148 L C . 18836 1 731 . 1 1 152 152 LEU CA C 13 55.645 0.29 1 1 . . . . . 148 L CA . 18836 1 732 . 1 1 152 152 LEU CB C 13 42.537 0.29 1 1 . . . . . 148 L CB . 18836 1 733 . 1 1 152 152 LEU N N 15 123.796 0.46 6 1 . . . . . 148 L N . 18836 1 734 . 1 1 153 153 GLY H H 1 8.623 0.027 7 1 . . . . . 149 G H . 18836 1 735 . 1 1 153 153 GLY HA2 H 1 4.035 0.027 1 1 . . . . . 149 G HA . 18836 1 736 . 1 1 153 153 GLY HA3 H 1 4.035 0.027 1 1 . . . . . 149 G HA . 18836 1 737 . 1 1 153 153 GLY C C 13 174.902 0.29 2 1 . . . . . 149 G C . 18836 1 738 . 1 1 153 153 GLY CA C 13 45.299 0.29 1 1 . . . . . 149 G CA . 18836 1 739 . 1 1 153 153 GLY N N 15 109.729 0.46 6 1 . . . . . 149 G N . 18836 1 740 . 1 1 154 154 TYR H H 1 8.289 0.027 7 1 . . . . . 150 Y H . 18836 1 741 . 1 1 154 154 TYR HA H 1 4.625 0.027 1 1 . . . . . 150 Y HA . 18836 1 742 . 1 1 154 154 TYR C C 13 176.021 0.29 2 1 . . . . . 150 Y C . 18836 1 743 . 1 1 154 154 TYR CA C 13 58.465 0.29 1 1 . . . . . 150 Y CA . 18836 1 744 . 1 1 154 154 TYR CB C 13 39.177 0.29 1 1 . . . . . 150 Y CB . 18836 1 745 . 1 1 154 154 TYR N N 15 120.919 0.46 6 1 . . . . . 150 Y N . 18836 1 746 . 1 1 155 155 LYS H H 1 8.622 0.027 8 1 . . . . . 151 K H . 18836 1 747 . 1 1 155 155 LYS HA H 1 4.360 0.027 1 1 . . . . . 151 K HA . 18836 1 748 . 1 1 155 155 LYS CA C 13 56.165 0.29 1 1 . . . . . 151 K CA . 18836 1 749 . 1 1 155 155 LYS CB C 13 33.262 0.29 1 1 . . . . . 151 K CB . 18836 1 750 . 1 1 155 155 LYS N N 15 125.300 0.46 7 1 . . . . . 151 K N . 18836 1 751 . 1 1 156 156 GLY H H 1 7.865 0.027 6 1 . . . . . 152 G H . 18836 1 752 . 1 1 156 156 GLY HA2 H 1 3.986 0.027 1 1 . . . . . 152 G HA . 18836 1 753 . 1 1 156 156 GLY HA3 H 1 3.986 0.027 1 1 . . . . . 152 G HA . 18836 1 754 . 1 1 156 156 GLY C C 13 174.910 0.29 2 1 . . . . . 152 G C . 18836 1 755 . 1 1 156 156 GLY CA C 13 44.986 0.29 1 1 . . . . . 152 G CA . 18836 1 756 . 1 1 156 156 GLY N N 15 109.502 0.46 5 1 . . . . . 152 G N . 18836 1 757 . 1 1 157 157 ALA H H 1 8.392 0.027 8 1 . . . . . 153 A H . 18836 1 758 . 1 1 157 157 ALA HA H 1 4.440 0.027 1 1 . . . . . 153 A HA . 18836 1 759 . 1 1 157 157 ALA C C 13 177.842 0.29 3 1 . . . . . 153 A C . 18836 1 760 . 1 1 157 157 ALA CA C 13 52.539 0.29 1 1 . . . . . 153 A CA . 18836 1 761 . 1 1 157 157 ALA CB C 13 19.604 0.29 1 1 . . . . . 153 A CB . 18836 1 762 . 1 1 157 157 ALA N N 15 123.719 0.46 7 1 . . . . . 153 A N . 18836 1 763 . 1 1 158 158 VAL H H 1 8.412 0.027 9 1 . . . . . 154 V H . 18836 1 764 . 1 1 158 158 VAL HA H 1 4.222 0.027 1 1 . . . . . 154 V HA . 18836 1 765 . 1 1 158 158 VAL C C 13 175.749 0.29 2 1 . . . . . 154 V C . 18836 1 766 . 1 1 158 158 VAL CA C 13 62.155 0.29 1 1 . . . . . 154 V CA . 18836 1 767 . 1 1 158 158 VAL CB C 13 33.234 0.29 1 1 . . . . . 154 V CB . 18836 1 768 . 1 1 158 158 VAL N N 15 119.428 0.46 8 1 . . . . . 154 V N . 18836 1 769 . 1 1 159 159 ASN H H 1 8.749 0.027 5 1 . . . . . 155 N H . 18836 1 770 . 1 1 159 159 ASN HA H 1 4.853 0.027 1 1 . . . . . 155 N HA . 18836 1 771 . 1 1 159 159 ASN C C 13 174.811 0.29 1 1 . . . . . 155 N C . 18836 1 772 . 1 1 159 159 ASN CA C 13 53.090 0.29 1 1 . . . . . 155 N CA . 18836 1 773 . 1 1 159 159 ASN CB C 13 39.146 0.29 1 1 . . . . . 155 N CB . 18836 1 774 . 1 1 159 159 ASN N N 15 122.958 0.46 4 1 . . . . . 155 N N . 18836 1 775 . 1 1 160 160 LEU H H 1 8.562 0.027 9 1 . . . . . 156 L H . 18836 1 776 . 1 1 160 160 LEU HA H 1 4.685 0.027 1 1 . . . . . 156 L HA . 18836 1 777 . 1 1 160 160 LEU CA C 13 56.051 0.29 1 1 . . . . . 156 L CA . 18836 1 778 . 1 1 160 160 LEU CB C 13 41.817 0.29 1 1 . . . . . 156 L CB . 18836 1 779 . 1 1 160 160 LEU N N 15 124.240 0.46 8 1 . . . . . 156 L N . 18836 1 780 . 1 1 161 161 PRO C C 13 176.718 0.29 1 1 . . . . . 157 P C . 18836 1 781 . 1 1 162 162 GLU H H 1 8.756 0.027 6 1 . . . . . 158 E H . 18836 1 782 . 1 1 162 162 GLU HA H 1 4.337 0.027 1 1 . . . . . 158 E HA . 18836 1 783 . 1 1 162 162 GLU C C 13 176.619 0.29 2 1 . . . . . 158 E C . 18836 1 784 . 1 1 162 162 GLU CA C 13 56.815 0.29 1 1 . . . . . 158 E CA . 18836 1 785 . 1 1 162 162 GLU CB C 13 30.691 0.29 1 1 . . . . . 158 E CB . 18836 1 786 . 1 1 162 162 GLU N N 15 121.975 0.46 5 1 . . . . . 158 E N . 18836 1 787 . 1 1 163 163 VAL H H 1 8.572 0.027 10 1 . . . . . 159 V H . 18836 1 788 . 1 1 163 163 VAL HA H 1 4.202 0.027 1 1 . . . . . 159 V HA . 18836 1 789 . 1 1 163 163 VAL C C 13 176.223 0.29 2 1 . . . . . 159 V C . 18836 1 790 . 1 1 163 163 VAL CA C 13 62.442 0.29 1 1 . . . . . 159 V CA . 18836 1 791 . 1 1 163 163 VAL CB C 13 32.911 0.29 1 1 . . . . . 159 V CB . 18836 1 792 . 1 1 163 163 VAL N N 15 123.192 0.46 9 1 . . . . . 159 V N . 18836 1 793 . 1 1 164 164 LYS H H 1 8.769 0.027 8 1 . . . . . 160 K H . 18836 1 794 . 1 1 164 164 LYS HA H 1 4.464 0.027 1 1 . . . . . 160 K HA . 18836 1 795 . 1 1 164 164 LYS C C 13 177.040 0.29 3 1 . . . . . 160 K C . 18836 1 796 . 1 1 164 164 LYS CA C 13 56.491 0.29 1 1 . . . . . 160 K CA . 18836 1 797 . 1 1 164 164 LYS CB C 13 33.286 0.29 1 1 . . . . . 160 K CB . 18836 1 798 . 1 1 164 164 LYS N N 15 126.790 0.46 7 1 . . . . . 160 K N . 18836 1 799 . 1 1 165 165 GLY H H 1 8.710 0.027 8 1 . . . . . 161 G H . 18836 1 800 . 1 1 165 165 GLY HA2 H 1 4.136 0.027 1 1 . . . . . 161 G HA . 18836 1 801 . 1 1 165 165 GLY HA3 H 1 4.136 0.027 1 1 . . . . . 161 G HA . 18836 1 802 . 1 1 165 165 GLY C C 13 173.738 0.29 3 1 . . . . . 161 G C . 18836 1 803 . 1 1 165 165 GLY CA C 13 45.273 0.29 1 1 . . . . . 161 G CA . 18836 1 804 . 1 1 165 165 GLY N N 15 110.868 0.46 7 1 . . . . . 161 G N . 18836 1 805 . 1 1 166 166 SER H H 1 8.490 0.027 9 1 . . . . . 162 S H . 18836 1 806 . 1 1 166 166 SER HA H 1 4.647 0.027 1 1 . . . . . 162 S HA . 18836 1 807 . 1 1 166 166 SER C C 13 173.957 0.29 2 1 . . . . . 162 S C . 18836 1 808 . 1 1 166 166 SER CA C 13 58.410 0.29 1 1 . . . . . 162 S CA . 18836 1 809 . 1 1 166 166 SER CB C 13 64.531 0.29 1 1 . . . . . 162 S CB . 18836 1 810 . 1 1 166 166 SER N N 15 115.883 0.46 8 1 . . . . . 162 S N . 18836 1 811 . 1 1 167 167 CYS H H 1 8.509 0.027 7 1 . . . . . 163 C H . 18836 1 812 . 1 1 167 167 CYS HA H 1 4.616 0.027 1 1 . . . . . 163 C HA . 18836 1 813 . 1 1 167 167 CYS CA C 13 57.500 0.29 1 1 . . . . . 163 C CA . 18836 1 814 . 1 1 167 167 CYS CB C 13 42.616 0.29 1 1 . . . . . 163 C CB . 18836 1 815 . 1 1 167 167 CYS N N 15 125.468 0.46 6 1 . . . . . 163 C N . 18836 1 stop_ save_