data_19395 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19395 _Entry.Title ; Solution Structure of human holo-PRL-3 in complex with vanadate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-29 _Entry.Accession_date 2013-07-29 _Entry.Last_release_date 2013-10-08 _Entry.Original_release_date 2013-10-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Ki-Woong Jeong . . . 19395 2 Dong-Il Kang . . . 19395 3 Jin-Kyoung Kim . . . 19395 4 Soyoung Shin . . . 19395 5 Bonghwan Jin . . . 19395 6 Chung-Kyoung Lee . . . 19395 7 Eun-Hee Kim . . . 19395 8 Young Jeon . H. . 19395 9 Yangmee Kim . . . 19395 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19395 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID holo-PRL-3 . 19395 vanadate . 19395 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19395 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 427 19395 '15N chemical shifts' 130 19395 '1H chemical shifts' 913 19395 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 . . 2013-10-08 2013-07-29 original author . 19395 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1R6H . 19395 PDB 1V3A . 19395 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19395 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of human PRL-3, the phosphatase associated with cancer metastasis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Kyoung-Ah Kim . . . 19395 1 2 Jin-Sue Song . H. . 19395 1 3 Jungoo Jee . . . 19395 1 4 Mee Sheen . R. . 19395 1 5 Chulhyun Lee . . . 19395 1 6 Tae Lee . G. . 19395 1 7 Seonggu Ro . . . 19395 1 8 Joong Cho . M. . 19395 1 9 Weontae Lee . . . 19395 1 10 Toshio Yamazaki . . . 19395 1 11 Young Jeon . H. . 19395 1 12 Chaejoon Cheong . . . 19395 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19395 _Assembly.ID 1 _Assembly.Name 'human holo-PRL-3 in complex with vanadate' _Assembly.BMRB_code . _Assembly.Number_of_components 7 _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 'holo PRL-3 in complex with vanadate' 1 $entity_1 A . yes native no no . . . 19395 1 2 LL5_1 2 $entity_LL5 C . no native no no . . . 19395 1 3 LL5_2 2 $entity_LL5 D . no native no no . . . 19395 1 4 LL5_3 2 $entity_LL5 E . no native no no . . . 19395 1 5 LL5_4 2 $entity_LL5 F . no native no no . . . 19395 1 6 LL5_5 2 $entity_LL5 G . no native no no . . . 19395 1 7 ORI 3 $entity_ORI H . no native no no . . . 19395 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19395 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name holo-PRL-3_in_complex_with_vanadate _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MARMNRPAPVEVSYKHMRFL ITHNPTNATLSTFIEDLKKY GATTVVRVCEVTYDKTPLEK DGITVVDWPFDDGAPPPGKV VEDWLSLVKAKFCEAPGSCV AVHCVAGLGRAPVLVALALI ESGMKYEDAIQFIRQKRRGA INSKQLTYLEKYRPKQRLRF KD ; _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 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18268.441 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1R6H . "Solution Structure Of Human Prl-3" . . . . . 100.00 172 100.00 100.00 8.18e-116 . . . . 19395 1 2 no PDB 1V3A . "Structure Of Human Prl-3, The Phosphatase Associated With Cancer Metastasis" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 1 3 no PDB 2MBC . "Solution Structure Of Human Holo-prl-3 In Complex With Vanadate" . . . . . 100.00 162 100.00 100.00 5.55e-116 . . . . 19395 1 4 no DBJ BAJ20896 . "protein tyrosine phosphatase type IVA, member 3 [synthetic construct]" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 1 5 no GB AAC29314 . "hPRL-3 [Homo sapiens]" . . . . . 100.00 173 99.38 99.38 1.30e-114 . . . . 19395 1 6 no GB EHH25482 . "Protein tyrosine phosphatase type IVA 3 [Macaca mulatta]" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 1 7 no GB EHH64453 . "Protein tyrosine phosphatase type IVA 3 [Macaca fascicularis]" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 1 8 no REF NP_001180623 . "protein tyrosine phosphatase type IVA 3 [Macaca mulatta]" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 1 9 no REF NP_116000 . "protein tyrosine phosphatase type IVA 3 isoform 1 [Homo sapiens]" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 1 10 no REF XP_001500033 . "PREDICTED: protein tyrosine phosphatase type IVA 3 isoformX1 [Equus caballus]" . . . . . 100.00 173 96.91 98.77 1.18e-111 . . . . 19395 1 11 no REF XP_002819531 . "PREDICTED: protein tyrosine phosphatase type IVA 3 isoform X1 [Pongo abelii]" . . . . . 100.00 173 99.38 100.00 5.99e-115 . . . . 19395 1 12 no REF XP_003819536 . "PREDICTED: protein tyrosine phosphatase type IVA 3 isoform X1 [Pan paniscus]" . . . . . 100.00 173 99.38 100.00 6.39e-115 . . . . 19395 1 13 no SP O75365 . "RecName: Full=Protein tyrosine phosphatase type IVA 3; AltName: Full=PRL-R; AltName: Full=Protein-tyrosine phosphatase 4a3; Alt" . . . . . 100.00 173 100.00 100.00 1.80e-115 . . . . 19395 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 . 19395 1 2 . ALA . 19395 1 3 . ARG . 19395 1 4 . MET . 19395 1 5 . ASN . 19395 1 6 . ARG . 19395 1 7 . PRO . 19395 1 8 . ALA . 19395 1 9 . PRO . 19395 1 10 . VAL . 19395 1 11 . GLU . 19395 1 12 . VAL . 19395 1 13 . SER . 19395 1 14 . TYR . 19395 1 15 . LYS . 19395 1 16 . HIS . 19395 1 17 . MET . 19395 1 18 . ARG . 19395 1 19 . PHE . 19395 1 20 . LEU . 19395 1 21 . ILE . 19395 1 22 . THR . 19395 1 23 . HIS . 19395 1 24 . ASN . 19395 1 25 . PRO . 19395 1 26 . THR . 19395 1 27 . ASN . 19395 1 28 . ALA . 19395 1 29 . THR . 19395 1 30 . LEU . 19395 1 31 . SER . 19395 1 32 . THR . 19395 1 33 . PHE . 19395 1 34 . ILE . 19395 1 35 . GLU . 19395 1 36 . ASP . 19395 1 37 . LEU . 19395 1 38 . LYS . 19395 1 39 . LYS . 19395 1 40 . TYR . 19395 1 41 . GLY . 19395 1 42 . ALA . 19395 1 43 . THR . 19395 1 44 . THR . 19395 1 45 . VAL . 19395 1 46 . VAL . 19395 1 47 . ARG . 19395 1 48 . VAL . 19395 1 49 . CYS . 19395 1 50 . GLU . 19395 1 51 . VAL . 19395 1 52 . THR . 19395 1 53 . TYR . 19395 1 54 . ASP . 19395 1 55 . LYS . 19395 1 56 . THR . 19395 1 57 . PRO . 19395 1 58 . LEU . 19395 1 59 . GLU . 19395 1 60 . LYS . 19395 1 61 . ASP . 19395 1 62 . GLY . 19395 1 63 . ILE . 19395 1 64 . THR . 19395 1 65 . VAL . 19395 1 66 . VAL . 19395 1 67 . ASP . 19395 1 68 . TRP . 19395 1 69 . PRO . 19395 1 70 . PHE . 19395 1 71 . ASP . 19395 1 72 . ASP . 19395 1 73 . GLY . 19395 1 74 . ALA . 19395 1 75 . PRO . 19395 1 76 . PRO . 19395 1 77 . PRO . 19395 1 78 . GLY . 19395 1 79 . LYS . 19395 1 80 . VAL . 19395 1 81 . VAL . 19395 1 82 . GLU . 19395 1 83 . ASP . 19395 1 84 . TRP . 19395 1 85 . LEU . 19395 1 86 . SER . 19395 1 87 . LEU . 19395 1 88 . VAL . 19395 1 89 . LYS . 19395 1 90 . ALA . 19395 1 91 . LYS . 19395 1 92 . PHE . 19395 1 93 . CYS . 19395 1 94 . GLU . 19395 1 95 . ALA . 19395 1 96 . PRO . 19395 1 97 . GLY . 19395 1 98 . SER . 19395 1 99 . CYS . 19395 1 100 . VAL . 19395 1 101 . ALA . 19395 1 102 . VAL . 19395 1 103 . HIS . 19395 1 104 . CYS . 19395 1 105 . VAL . 19395 1 106 . ALA . 19395 1 107 . GLY . 19395 1 108 . LEU . 19395 1 109 . GLY . 19395 1 110 . ARG . 19395 1 111 . ALA . 19395 1 112 . PRO . 19395 1 113 . VAL . 19395 1 114 . LEU . 19395 1 115 . VAL . 19395 1 116 . ALA . 19395 1 117 . LEU . 19395 1 118 . ALA . 19395 1 119 . LEU . 19395 1 120 . ILE . 19395 1 121 . GLU . 19395 1 122 . SER . 19395 1 123 . GLY . 19395 1 124 . MET . 19395 1 125 . LYS . 19395 1 126 . TYR . 19395 1 127 . GLU . 19395 1 128 . ASP . 19395 1 129 . ALA . 19395 1 130 . ILE . 19395 1 131 . GLN . 19395 1 132 . PHE . 19395 1 133 . ILE . 19395 1 134 . ARG . 19395 1 135 . GLN . 19395 1 136 . LYS . 19395 1 137 . ARG . 19395 1 138 . ARG . 19395 1 139 . GLY . 19395 1 140 . ALA . 19395 1 141 . ILE . 19395 1 142 . ASN . 19395 1 143 . SER . 19395 1 144 . LYS . 19395 1 145 . GLN . 19395 1 146 . LEU . 19395 1 147 . THR . 19395 1 148 . TYR . 19395 1 149 . LEU . 19395 1 150 . GLU . 19395 1 151 . LYS . 19395 1 152 . TYR . 19395 1 153 . ARG . 19395 1 154 . PRO . 19395 1 155 . LYS . 19395 1 156 . GLN . 19395 1 157 . ARG . 19395 1 158 . LEU . 19395 1 159 . ARG . 19395 1 160 . PHE . 19395 1 161 . LYS . 19395 1 162 . ASP . 19395 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 19395 1 . ALA 2 2 19395 1 . ARG 3 3 19395 1 . MET 4 4 19395 1 . ASN 5 5 19395 1 . ARG 6 6 19395 1 . PRO 7 7 19395 1 . ALA 8 8 19395 1 . PRO 9 9 19395 1 . VAL 10 10 19395 1 . GLU 11 11 19395 1 . VAL 12 12 19395 1 . SER 13 13 19395 1 . TYR 14 14 19395 1 . LYS 15 15 19395 1 . HIS 16 16 19395 1 . MET 17 17 19395 1 . ARG 18 18 19395 1 . PHE 19 19 19395 1 . LEU 20 20 19395 1 . ILE 21 21 19395 1 . THR 22 22 19395 1 . HIS 23 23 19395 1 . ASN 24 24 19395 1 . PRO 25 25 19395 1 . THR 26 26 19395 1 . ASN 27 27 19395 1 . ALA 28 28 19395 1 . THR 29 29 19395 1 . LEU 30 30 19395 1 . SER 31 31 19395 1 . THR 32 32 19395 1 . PHE 33 33 19395 1 . ILE 34 34 19395 1 . GLU 35 35 19395 1 . ASP 36 36 19395 1 . LEU 37 37 19395 1 . LYS 38 38 19395 1 . LYS 39 39 19395 1 . TYR 40 40 19395 1 . GLY 41 41 19395 1 . ALA 42 42 19395 1 . THR 43 43 19395 1 . THR 44 44 19395 1 . VAL 45 45 19395 1 . VAL 46 46 19395 1 . ARG 47 47 19395 1 . VAL 48 48 19395 1 . CYS 49 49 19395 1 . GLU 50 50 19395 1 . VAL 51 51 19395 1 . THR 52 52 19395 1 . TYR 53 53 19395 1 . ASP 54 54 19395 1 . LYS 55 55 19395 1 . THR 56 56 19395 1 . PRO 57 57 19395 1 . LEU 58 58 19395 1 . GLU 59 59 19395 1 . LYS 60 60 19395 1 . ASP 61 61 19395 1 . GLY 62 62 19395 1 . ILE 63 63 19395 1 . THR 64 64 19395 1 . VAL 65 65 19395 1 . VAL 66 66 19395 1 . ASP 67 67 19395 1 . TRP 68 68 19395 1 . PRO 69 69 19395 1 . PHE 70 70 19395 1 . ASP 71 71 19395 1 . ASP 72 72 19395 1 . GLY 73 73 19395 1 . ALA 74 74 19395 1 . PRO 75 75 19395 1 . PRO 76 76 19395 1 . PRO 77 77 19395 1 . GLY 78 78 19395 1 . LYS 79 79 19395 1 . VAL 80 80 19395 1 . VAL 81 81 19395 1 . GLU 82 82 19395 1 . ASP 83 83 19395 1 . TRP 84 84 19395 1 . LEU 85 85 19395 1 . SER 86 86 19395 1 . LEU 87 87 19395 1 . VAL 88 88 19395 1 . LYS 89 89 19395 1 . ALA 90 90 19395 1 . LYS 91 91 19395 1 . PHE 92 92 19395 1 . CYS 93 93 19395 1 . GLU 94 94 19395 1 . ALA 95 95 19395 1 . PRO 96 96 19395 1 . GLY 97 97 19395 1 . SER 98 98 19395 1 . CYS 99 99 19395 1 . VAL 100 100 19395 1 . ALA 101 101 19395 1 . VAL 102 102 19395 1 . HIS 103 103 19395 1 . CYS 104 104 19395 1 . VAL 105 105 19395 1 . ALA 106 106 19395 1 . GLY 107 107 19395 1 . LEU 108 108 19395 1 . GLY 109 109 19395 1 . ARG 110 110 19395 1 . ALA 111 111 19395 1 . PRO 112 112 19395 1 . VAL 113 113 19395 1 . LEU 114 114 19395 1 . VAL 115 115 19395 1 . ALA 116 116 19395 1 . LEU 117 117 19395 1 . ALA 118 118 19395 1 . LEU 119 119 19395 1 . ILE 120 120 19395 1 . GLU 121 121 19395 1 . SER 122 122 19395 1 . GLY 123 123 19395 1 . MET 124 124 19395 1 . LYS 125 125 19395 1 . TYR 126 126 19395 1 . GLU 127 127 19395 1 . ASP 128 128 19395 1 . ALA 129 129 19395 1 . ILE 130 130 19395 1 . GLN 131 131 19395 1 . PHE 132 132 19395 1 . ILE 133 133 19395 1 . ARG 134 134 19395 1 . GLN 135 135 19395 1 . LYS 136 136 19395 1 . ARG 137 137 19395 1 . ARG 138 138 19395 1 . GLY 139 139 19395 1 . ALA 140 140 19395 1 . ILE 141 141 19395 1 . ASN 142 142 19395 1 . SER 143 143 19395 1 . LYS 144 144 19395 1 . GLN 145 145 19395 1 . LEU 146 146 19395 1 . THR 147 147 19395 1 . TYR 148 148 19395 1 . LEU 149 149 19395 1 . GLU 150 150 19395 1 . LYS 151 151 19395 1 . TYR 152 152 19395 1 . ARG 153 153 19395 1 . PRO 154 154 19395 1 . LYS 155 155 19395 1 . GLN 156 156 19395 1 . ARG 157 157 19395 1 . LEU 158 158 19395 1 . ARG 159 159 19395 1 . PHE 160 160 19395 1 . LYS 161 161 19395 1 . ASP 162 162 19395 1 stop_ save_ save_entity_LL5 _Entity.Sf_category entity _Entity.Sf_framecode entity_LL5 _Entity.Entry_ID 19395 _Entity.ID 2 _Entity.BMRB_code LL5 _Entity.Name (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 LL5 _Entity.Nonpolymer_comp_label $chem_comp_LL5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 334.436 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one BMRB 19395 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one BMRB 19395 2 LL5 'Three letter code' 19395 2 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 1 LL5 $chem_comp_LL5 19395 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 LL5 C14 19395 2 2 1 LL5 C19 19395 2 3 1 LL5 C2 19395 2 4 1 LL5 C20 19395 2 5 1 LL5 C21 19395 2 6 1 LL5 C22 19395 2 7 1 LL5 C24 19395 2 8 1 LL5 C27 19395 2 9 1 LL5 C29 19395 2 10 1 LL5 C3 19395 2 11 1 LL5 C30 19395 2 12 1 LL5 C31 19395 2 13 1 LL5 C4 19395 2 14 1 LL5 C5 19395 2 15 1 LL5 C6 19395 2 16 1 LL5 C7 19395 2 17 1 LL5 H19 19395 2 18 1 LL5 H2 19395 2 19 1 LL5 H20 19395 2 20 1 LL5 H21 19395 2 21 1 LL5 H21A 19395 2 22 1 LL5 H21B 19395 2 23 1 LL5 H22 19395 2 24 1 LL5 H22A 19395 2 25 1 LL5 H22B 19395 2 26 1 LL5 H29 19395 2 27 1 LL5 H2A 19395 2 28 1 LL5 H3 19395 2 29 1 LL5 H30 19395 2 30 1 LL5 H31 19395 2 31 1 LL5 H3A 19395 2 32 1 LL5 H4 19395 2 33 1 LL5 H5 19395 2 34 1 LL5 H5A 19395 2 35 1 LL5 H6 19395 2 36 1 LL5 H6A 19395 2 37 1 LL5 HN33 19395 2 38 1 LL5 HN3A 19395 2 39 1 LL5 N1 19395 2 40 1 LL5 N23 19395 2 41 1 LL5 N25 19395 2 42 1 LL5 N33 19395 2 43 1 LL5 O26 19395 2 44 1 LL5 O32 19395 2 45 1 LL5 S28 19395 2 stop_ save_ save_entity_ORI _Entity.Sf_category entity _Entity.Sf_framecode entity_ORI _Entity.Entry_ID 19395 _Entity.ID 3 _Entity.BMRB_code ORI _Entity.Name '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 ORI _Entity.Nonpolymer_comp_label $chem_comp_ORI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 328.342 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' BMRB 19395 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' BMRB 19395 3 ORI 'Three letter code' 19395 3 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 1 ORI $chem_comp_ORI 19395 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ORI C1 19395 3 2 1 ORI C10 19395 3 3 1 ORI C2 19395 3 4 1 ORI C3 19395 3 5 1 ORI C4 19395 3 6 1 ORI C5 19395 3 7 1 ORI C6 19395 3 8 1 ORI C7 19395 3 9 1 ORI C8 19395 3 10 1 ORI C9 19395 3 11 1 ORI CB1 19395 3 12 1 ORI CB2 19395 3 13 1 ORI CB3 19395 3 14 1 ORI CB4 19395 3 15 1 ORI CB5 19395 3 16 1 ORI CB6 19395 3 17 1 ORI H1 19395 3 18 1 ORI H10 19395 3 19 1 ORI H11 19395 3 20 1 ORI H12 19395 3 21 1 ORI H2 19395 3 22 1 ORI H3 19395 3 23 1 ORI H4 19395 3 24 1 ORI H5 19395 3 25 1 ORI H6 19395 3 26 1 ORI H7 19395 3 27 1 ORI H8 19395 3 28 1 ORI H9 19395 3 29 1 ORI N1 19395 3 30 1 ORI N2 19395 3 31 1 ORI OA1 19395 3 32 1 ORI OB2 19395 3 33 1 ORI OB3 19395 3 34 1 ORI OB4 19395 3 35 1 ORI SB 19395 3 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 19395 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19395 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 19395 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-21b . . . . . . 19395 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LL5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LL5 _Chem_comp.Entry_ID 19395 _Chem_comp.ID LL5 _Chem_comp.Provenance PDB _Chem_comp.Name (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LL5 _Chem_comp.PDB_code LL5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LL5 _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H22 N4 O2 S' _Chem_comp.Formula_weight 334.436 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3Q0W _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES 'OpenEye OEToolkits' 1.7.0 19395 LL5 CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19395 LL5 CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3 SMILES_CANONICAL CACTVS 3.370 19395 LL5 CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3 SMILES CACTVS 3.370 19395 LL5 InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 InChI InChI 1.03 19395 LL5 O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C SMILES ACDLabs 12.01 19395 LL5 XUGKZTMKTMWUPY-ZDUSSCGKSA-N InChIKey InChI 1.03 19395 LL5 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one 'SYSTEMATIC NAME' ACDLabs 12.01 19395 LL5 (2S)-2-azanyl-3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19395 LL5 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 37.123 . 61.689 . 11.818 . -4.798 -2.170 -0.219 1 . 19395 LL5 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 37.656 . 60.493 . 12.576 . -5.755 -1.036 0.155 2 . 19395 LL5 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 38.823 . 60.761 . 13.575 . -6.718 -1.519 1.242 3 . 19395 LL5 C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 36.486 . 59.759 . 13.301 . -4.953 0.157 0.678 4 . 19395 LL5 N33 N33 N33 N33 . N . . N 0 . . . 1 no no . . . . 36.890 . 58.319 . 13.254 . -5.875 1.195 1.157 5 . 19395 LL5 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 35.177 . 59.969 . 12.515 . -4.101 0.715 -0.433 6 . 19395 LL5 O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 34.854 . 59.272 . 11.529 . -4.507 1.643 -1.100 7 . 19395 LL5 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 34.306 . 60.894 . 12.856 . -2.889 0.184 -0.686 8 . 19395 LL5 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 34.536 . 61.889 . 13.937 . -2.082 0.663 -1.816 9 . 19395 LL5 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 34.750 . 63.227 . 13.202 . -0.696 1.063 -1.298 10 . 19395 LL5 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 33.094 . 61.142 . 12.042 . -2.346 -0.882 0.168 11 . 19395 LL5 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 33.180 . 62.540 . 11.385 . -0.958 -0.462 0.659 12 . 19395 LL5 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 33.474 . 63.619 . 12.487 . -0.080 -0.116 -0.540 13 . 19395 LL5 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 33.648 . 64.966 . 11.807 . 1.297 0.266 -0.062 14 . 19395 LL5 N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . 33.288 . 66.072 . 12.334 . 2.421 -0.330 -0.373 15 . 19395 LL5 O26 O26 O26 O26 . O . . N 0 . . . 1 yes no . . . . 34.194 . 65.137 . 10.621 . 1.601 1.279 0.756 16 . 19395 LL5 N25 N25 N25 N25 . N . . N 0 . . . 1 yes no . . . . 34.202 . 66.600 . 10.421 . 2.798 1.316 0.946 17 . 19395 LL5 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 33.582 . 67.079 . 11.476 . 3.388 0.352 0.284 18 . 19395 LL5 C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 33.353 . 68.399 . 11.714 . 4.837 0.064 0.258 19 . 19395 LL5 C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . 33.060 . 68.968 . 12.862 . 5.781 0.760 0.922 20 . 19395 LL5 C30 C30 C30 C30 . C . . N 0 . . . 1 yes no . . . . 33.007 . 70.337 . 12.688 . 7.069 0.302 0.743 21 . 19395 LL5 C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 33.225 . 70.903 . 11.454 . 7.185 -0.762 -0.059 22 . 19395 LL5 S28 S28 S28 S28 . S . . N 0 . . . 1 yes no . . . . 33.550 . 69.588 . 10.497 . 5.596 -1.246 -0.637 23 . 19395 LL5 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 37.953 . 62.201 . 11.310 . -4.175 -2.418 0.640 24 . 19395 LL5 H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . 36.388 . 61.352 . 11.072 . -5.373 -3.047 -0.516 25 . 19395 LL5 H22B H22B H22B H22B . H . . N 0 . . . 0 no no . . . . 36.640 . 62.383 . 12.521 . -4.165 -1.852 -1.048 26 . 19395 LL5 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 38.111 . 59.861 . 11.799 . -6.323 -0.734 -0.725 27 . 19395 LL5 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 39.117 . 59.817 . 14.058 . -6.150 -1.821 2.122 28 . 19395 LL5 H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 39.683 . 61.177 . 13.030 . -7.399 -0.711 1.508 29 . 19395 LL5 H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 38.492 . 61.477 . 14.341 . -7.289 -2.369 0.869 30 . 19395 LL5 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 36.312 . 60.121 . 14.325 . -4.312 -0.168 1.498 31 . 19395 LL5 HN33 HN33 HN33 HN33 . H . . N 0 . . . 0 no no . . . . 36.191 . 57.761 . 13.702 . -5.369 1.966 1.567 32 . 19395 LL5 HN3A HN3A HN3A HN3A . H . . N 0 . . . 0 no no . . . . 36.986 . 58.031 . 12.301 . -6.479 1.512 0.415 33 . 19395 LL5 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 33.671 . 61.944 . 14.614 . -1.980 -0.131 -2.555 34 . 19395 LL5 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 35.418 . 61.623 . 14.538 . -2.567 1.526 -2.271 35 . 19395 LL5 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 35.017 . 64.007 . 13.930 . -0.056 1.329 -2.139 36 . 19395 LL5 H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 35.562 . 63.117 . 12.469 . -0.791 1.917 -0.628 37 . 19395 LL5 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 33.018 . 60.375 . 11.258 . -3.005 -1.036 1.023 38 . 19395 LL5 H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 32.205 . 61.097 . 12.689 . -2.269 -1.806 -0.405 39 . 19395 LL5 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 33.990 . 62.546 . 10.641 . -1.049 0.410 1.308 40 . 19395 LL5 H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 32.225 . 62.772 . 10.890 . -0.504 -1.283 1.214 41 . 19395 LL5 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 32.650 . 63.682 . 13.212 . -0.009 -0.981 -1.200 42 . 19395 LL5 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 32.888 . 68.448 . 13.793 . 5.548 1.611 1.545 43 . 19395 LL5 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 32.791 . 70.973 . 13.534 . 7.921 0.767 1.216 44 . 19395 LL5 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 33.193 . 71.946 . 11.176 . 8.114 -1.252 -0.311 45 . 19395 LL5 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C22 C20 no N 1 . 19395 LL5 2 . SING C22 H22 no N 2 . 19395 LL5 3 . SING C22 H22A no N 3 . 19395 LL5 4 . SING C22 H22B no N 4 . 19395 LL5 5 . SING C20 C19 no N 5 . 19395 LL5 6 . SING C20 C21 no N 6 . 19395 LL5 7 . SING C20 H20 no N 7 . 19395 LL5 8 . SING C21 H21 no N 8 . 19395 LL5 9 . SING C21 H21A no N 9 . 19395 LL5 10 . SING C21 H21B no N 10 . 19395 LL5 11 . SING C7 C19 no N 11 . 19395 LL5 12 . SING N33 C19 no N 12 . 19395 LL5 13 . SING C19 H19 no N 13 . 19395 LL5 14 . SING N33 HN33 no N 14 . 19395 LL5 15 . SING N33 HN3A no N 15 . 19395 LL5 16 . DOUB O32 C7 no N 16 . 19395 LL5 17 . SING C7 N1 no N 17 . 19395 LL5 18 . SING C6 N1 no N 18 . 19395 LL5 19 . SING N1 C2 no N 19 . 19395 LL5 20 . SING C3 C2 no N 20 . 19395 LL5 21 . SING C2 H2 no N 21 . 19395 LL5 22 . SING C2 H2A no N 22 . 19395 LL5 23 . SING C4 C3 no N 23 . 19395 LL5 24 . SING C3 H3 no N 24 . 19395 LL5 25 . SING C3 H3A no N 25 . 19395 LL5 26 . SING C5 C6 no N 26 . 19395 LL5 27 . SING C6 H6 no N 27 . 19395 LL5 28 . SING C6 H6A no N 28 . 19395 LL5 29 . SING C5 C4 no N 29 . 19395 LL5 30 . SING C5 H5 no N 30 . 19395 LL5 31 . SING C5 H5A no N 31 . 19395 LL5 32 . SING C14 C4 no N 32 . 19395 LL5 33 . SING C4 H4 no N 33 . 19395 LL5 34 . SING O26 C14 yes N 34 . 19395 LL5 35 . DOUB C14 N23 yes N 35 . 19395 LL5 36 . SING C24 N23 yes N 36 . 19395 LL5 37 . SING N25 O26 yes N 37 . 19395 LL5 38 . DOUB N25 C24 yes N 38 . 19395 LL5 39 . SING C24 C27 yes N 39 . 19395 LL5 40 . SING S28 C27 yes N 40 . 19395 LL5 41 . DOUB C27 C31 yes N 41 . 19395 LL5 42 . SING C30 C31 yes N 42 . 19395 LL5 43 . SING C31 H31 no N 43 . 19395 LL5 44 . DOUB C29 C30 yes N 44 . 19395 LL5 45 . SING C30 H30 no N 45 . 19395 LL5 46 . SING S28 C29 yes N 46 . 19395 LL5 47 . SING C29 H29 no N 47 . 19395 LL5 stop_ save_ save_chem_comp_ORI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORI _Chem_comp.Entry_ID 19395 _Chem_comp.ID ORI _Chem_comp.Provenance PDB _Chem_comp.Name '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ORI _Chem_comp.PDB_code ORI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-03-12 _Chem_comp.Modified_date 2013-03-12 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ORI _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+ _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'Orange I' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H12 N2 O4 S' _Chem_comp.Formula_weight 328.342 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3W79 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19395 ORI c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 19395 ORI InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+ InChI InChI 1.03 19395 ORI Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13 SMILES CACTVS 3.370 19395 ORI Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13 SMILES_CANONICAL CACTVS 3.370 19395 ORI O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3 SMILES ACDLabs 12.01 19395 ORI PURJGKXXWJKIQR-ISLYRVAYSA-N InChIKey InChI 1.03 19395 ORI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 19395 ORI '4-[(E)-(4-oxidanylnaphthalen-1-yl)diazenyl]benzenesulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19395 ORI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OB4 OB4 OB4 OB4 . O . . N 0 . . . 1 no no . . . . 17.362 . -9.310 . -17.529 . -5.586 -1.614 -0.632 1 . 19395 ORI SB SB SB SB . S . . N 0 . . . 1 no no . . . . 17.423 . -10.781 . -17.284 . -5.498 -0.312 -0.069 2 . 19395 ORI OB2 OB2 OB2 OB2 . O . . N 0 . . . 1 no no . . . . 16.031 . -11.277 . -17.085 . -6.182 0.813 -0.603 3 . 19395 ORI OB3 OB3 OB3 OB3 . O . . N 0 . . . 1 no no . . . . 18.237 . -11.063 . -16.060 . -5.947 -0.440 1.380 4 . 19395 ORI CB4 CB4 CB4 CB4 . C . . N 0 . . . 1 yes no . . . . 18.071 . -11.510 . -18.550 . -3.787 0.108 -0.050 5 . 19395 ORI CB5 CB5 CB5 CB5 . C . . N 0 . . . 1 yes no . . . . 17.648 . -12.793 . -18.908 . -2.832 -0.893 -0.057 6 . 19395 ORI CB6 CB6 CB6 CB6 . C . . N 0 . . . 1 yes no . . . . 18.209 . -13.428 . -20.014 . -1.491 -0.572 -0.043 7 . 19395 ORI CB3 CB3 CB3 CB3 . C . . N 0 . . . 1 yes no . . . . 19.059 . -10.857 . -19.295 . -3.405 1.438 -0.035 8 . 19395 ORI CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 yes no . . . . 19.620 . -11.494 . -20.398 . -2.068 1.775 -0.021 9 . 19395 ORI CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 yes no . . . . 19.198 . -12.781 . -20.752 . -1.098 0.769 -0.022 10 . 19395 ORI N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 19.747 . -13.427 . -21.867 . 0.229 1.095 -0.008 11 . 19395 ORI N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 20.131 . -12.735 . -22.851 . 1.122 0.164 -0.009 12 . 19395 ORI C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 20.666 . -13.359 . -23.988 . 2.442 0.488 0.005 13 . 19395 ORI C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 20.097 . -14.543 . -24.470 . 2.844 1.822 0.022 14 . 19395 ORI C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 20.587 . -15.201 . -25.603 . 4.188 2.154 0.036 15 . 19395 ORI C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 21.669 . -14.708 . -26.340 . 5.172 1.187 0.035 16 . 19395 ORI OA1 OA1 OA1 OA1 . O . . N 0 . . . 1 no no . . . . 22.113 . -15.383 . -27.440 . 6.477 1.555 0.044 17 . 19395 ORI C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 22.343 . -13.447 . -25.917 . 4.830 -0.181 0.019 18 . 19395 ORI C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 21.825 . -12.749 . -24.709 . 3.465 -0.557 0.010 19 . 19395 ORI C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 23.429 . -12.908 . -26.611 . 5.817 -1.179 0.018 20 . 19395 ORI C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 24.010 . -11.723 . -26.153 . 5.449 -2.491 0.003 21 . 19395 ORI C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 23.524 . -11.065 . -25.015 . 4.106 -2.858 -0.012 22 . 19395 ORI C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 22.437 . -11.567 . -24.291 . 3.122 -1.914 -0.005 23 . 19395 ORI H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 16.886 . -13.292 . -18.327 . -3.138 -1.929 -0.073 24 . 19395 ORI H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 17.879 . -14.416 . -20.298 . -0.747 -1.355 -0.048 25 . 19395 ORI H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 19.384 . -9.866 . -19.016 . -4.156 2.214 -0.034 26 . 19395 ORI H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 20.381 . -10.996 . -20.981 . -1.772 2.813 -0.009 27 . 19395 ORI H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 19.250 . -14.964 . -23.949 . 2.100 2.604 0.023 28 . 19395 ORI H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 20.115 . -16.119 . -25.919 . 4.473 3.195 0.048 29 . 19395 ORI H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 21.581 . -16.159 . -27.572 . 6.859 1.671 -0.836 30 . 19395 ORI H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 23.815 . -13.401 . -27.491 . 6.863 -0.909 0.030 31 . 19395 ORI H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 24.851 . -11.305 . -26.687 . 6.210 -3.257 0.002 32 . 19395 ORI H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 23.999 . -10.151 . -24.690 . 3.840 -3.905 -0.024 33 . 19395 ORI H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 22.075 . -11.045 . -23.418 . 2.084 -2.211 -0.012 34 . 19395 ORI H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 17.696 . -11.499 . -15.413 . -6.880 -0.671 1.484 35 . 19395 ORI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OA1 C4 no N 1 . 19395 ORI 2 . DOUB C6 C7 yes N 2 . 19395 ORI 3 . SING C6 C5 yes N 3 . 19395 ORI 4 . DOUB C4 C5 yes N 4 . 19395 ORI 5 . SING C4 C3 yes N 5 . 19395 ORI 6 . SING C7 C8 yes N 6 . 19395 ORI 7 . SING C5 C10 yes N 7 . 19395 ORI 8 . DOUB C3 C2 yes N 8 . 19395 ORI 9 . DOUB C8 C9 yes N 9 . 19395 ORI 10 . SING C10 C9 yes N 10 . 19395 ORI 11 . DOUB C10 C1 yes N 11 . 19395 ORI 12 . SING C2 C1 yes N 12 . 19395 ORI 13 . SING C1 N1 no N 13 . 19395 ORI 14 . DOUB N1 N2 no N 14 . 19395 ORI 15 . SING N2 CB1 no N 15 . 19395 ORI 16 . DOUB CB1 CB2 yes N 16 . 19395 ORI 17 . SING CB1 CB6 yes N 17 . 19395 ORI 18 . SING CB2 CB3 yes N 18 . 19395 ORI 19 . DOUB CB6 CB5 yes N 19 . 19395 ORI 20 . DOUB CB3 CB4 yes N 20 . 19395 ORI 21 . SING CB5 CB4 yes N 21 . 19395 ORI 22 . SING CB4 SB no N 22 . 19395 ORI 23 . DOUB OB4 SB no N 23 . 19395 ORI 24 . DOUB SB OB2 no N 24 . 19395 ORI 25 . SING SB OB3 no N 25 . 19395 ORI 26 . SING CB5 H1 no N 26 . 19395 ORI 27 . SING CB6 H2 no N 27 . 19395 ORI 28 . SING CB3 H3 no N 28 . 19395 ORI 29 . SING CB2 H4 no N 29 . 19395 ORI 30 . SING C2 H5 no N 30 . 19395 ORI 31 . SING C3 H6 no N 31 . 19395 ORI 32 . SING OA1 H7 no N 32 . 19395 ORI 33 . SING C6 H8 no N 33 . 19395 ORI 34 . SING C7 H9 no N 34 . 19395 ORI 35 . SING C8 H10 no N 35 . 19395 ORI 36 . SING C9 H11 no N 36 . 19395 ORI 37 . SING OB3 H12 no N 37 . 19395 ORI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19395 _Sample.ID 1 _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 'holo PRL-3 in complex with vanadate' 'natural abundance' . . 1 $entity_1 . . . . . . . . . . 19395 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 19395 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19395 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 19395 1 5 'sodium orthovanadate' 'natural abundance' . . . . . . 3 . . mM . . . . 19395 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19395 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19395 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 19395 _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 pH 7.3 . pH 19395 1 pressure 1 . atm 19395 1 temperature 303 . K 19395 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19395 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19395 1 Goddard . . 19395 1 'Guntert, Mumenthaler and Wuthrich' . . 19395 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 19395 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19395 1 processing 19395 1 refinement 19395 1 'structure solution' 19395 1 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 19395 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 19395 _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 spectrometer_1 Bruker DRX . 800 . . . 19395 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 19395 _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 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 3 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 4 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 5 '3D HNHA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 6 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 7 '3D C(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 8 '3D H(CCO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 9 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 10 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19395 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19395 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $CYANA _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19395 _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 internal indirect 0.25 . . . . . . . . . 19395 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19395 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.1 . . . . . . . . . 19395 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 19395 _Assigned_chem_shift_list.ID 1 _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 '3D HNCACB' 1 $sample_1 . 19395 1 5 '3D HNHA' 1 $sample_1 . 19395 1 6 '3D HCCH-TOCSY' 1 $sample_1 . 19395 1 8 '3D H(CCO)NH' 1 $sample_1 . 19395 1 9 '3D 1H-15N NOESY' 1 $sample_1 . 19395 1 10 '3D 1H-13C NOESY' 1 $sample_1 . 19395 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 7 7 PRO HA H 1 4.347 0.008 . . . . . A 7 PRO HA . 19395 1 2 . 1 1 7 7 PRO HB2 H 1 2.098 0.004 . . . . . A 7 PRO HB2 . 19395 1 3 . 1 1 7 7 PRO HB3 H 1 1.677 0.005 . . . . . A 7 PRO HB3 . 19395 1 4 . 1 1 7 7 PRO HG2 H 1 1.758 0.009 . . . . . A 7 PRO HG2 . 19395 1 5 . 1 1 7 7 PRO HG3 H 1 1.789 0.001 . . . . . A 7 PRO HG3 . 19395 1 6 . 1 1 7 7 PRO HD2 H 1 3.643 0.012 . . . . . A 7 PRO HD2 . 19395 1 7 . 1 1 7 7 PRO HD3 H 1 3.329 0.006 . . . . . A 7 PRO HD3 . 19395 1 8 . 1 1 7 7 PRO CA C 13 62.538 0.211 . . . . . A 7 PRO CA . 19395 1 9 . 1 1 7 7 PRO CB C 13 31.792 0.077 . . . . . A 7 PRO CB . 19395 1 10 . 1 1 7 7 PRO CG C 13 27.268 0.028 . . . . . A 7 PRO CG . 19395 1 11 . 1 1 7 7 PRO CD C 13 50.411 0.102 . . . . . A 7 PRO CD . 19395 1 12 . 1 1 8 8 ALA H H 1 8.399 0.023 . . . . . A 8 ALA H . 19395 1 13 . 1 1 8 8 ALA HA H 1 4.611 0.004 . . . . . A 8 ALA HA . 19395 1 14 . 1 1 8 8 ALA HB1 H 1 1.420 0.002 . . . . . A 8 ALA HB1 . 19395 1 15 . 1 1 8 8 ALA HB2 H 1 1.420 0.002 . . . . . A 8 ALA HB2 . 19395 1 16 . 1 1 8 8 ALA HB3 H 1 1.420 0.002 . . . . . A 8 ALA HB3 . 19395 1 17 . 1 1 8 8 ALA CA C 13 50.308 0.043 . . . . . A 8 ALA CA . 19395 1 18 . 1 1 8 8 ALA CB C 13 18.205 0.040 . . . . . A 8 ALA CB . 19395 1 19 . 1 1 8 8 ALA N N 15 126.708 0.098 . . . . . A 8 ALA N . 19395 1 20 . 1 1 9 9 PRO HA H 1 4.651 0.009 . . . . . A 9 PRO HA . 19395 1 21 . 1 1 9 9 PRO HB2 H 1 2.099 0.034 . . . . . A 9 PRO HB2 . 19395 1 22 . 1 1 9 9 PRO HB3 H 1 1.517 0.011 . . . . . A 9 PRO HB3 . 19395 1 23 . 1 1 9 9 PRO HG2 H 1 2.063 0.004 . . . . . A 9 PRO HG2 . 19395 1 24 . 1 1 9 9 PRO HG3 H 1 1.945 0.002 . . . . . A 9 PRO HG3 . 19395 1 25 . 1 1 9 9 PRO HD3 H 1 3.775 0.021 . . . . . A 9 PRO HD3 . 19395 1 26 . 1 1 9 9 PRO CA C 13 62.583 0.208 . . . . . A 9 PRO CA . 19395 1 27 . 1 1 9 9 PRO CB C 13 32.511 0.085 . . . . . A 9 PRO CB . 19395 1 28 . 1 1 9 9 PRO CG C 13 27.148 0.072 . . . . . A 9 PRO CG . 19395 1 29 . 1 1 9 9 PRO CD C 13 50.424 0.087 . . . . . A 9 PRO CD . 19395 1 30 . 1 1 10 10 VAL H H 1 8.025 0.012 . . . . . A 10 VAL H . 19395 1 31 . 1 1 10 10 VAL HA H 1 4.301 0.010 . . . . . A 10 VAL HA . 19395 1 32 . 1 1 10 10 VAL HB H 1 1.949 0.007 . . . . . A 10 VAL HB . 19395 1 33 . 1 1 10 10 VAL HG21 H 1 0.990 0.010 . . . . . A 10 VAL HG21 . 19395 1 34 . 1 1 10 10 VAL HG22 H 1 0.990 0.010 . . . . . A 10 VAL HG22 . 19395 1 35 . 1 1 10 10 VAL HG23 H 1 0.990 0.010 . . . . . A 10 VAL HG23 . 19395 1 36 . 1 1 10 10 VAL CA C 13 60.833 0.063 . . . . . A 10 VAL CA . 19395 1 37 . 1 1 10 10 VAL CB C 13 34.677 0.053 . . . . . A 10 VAL CB . 19395 1 38 . 1 1 10 10 VAL CG1 C 13 21.362 0.036 . . . . . A 10 VAL CG1 . 19395 1 39 . 1 1 10 10 VAL N N 15 118.581 0.051 . . . . . A 10 VAL N . 19395 1 40 . 1 1 11 11 GLU H H 1 8.723 0.026 . . . . . A 11 GLU H . 19395 1 41 . 1 1 11 11 GLU HA H 1 5.085 0.011 . . . . . A 11 GLU HA . 19395 1 42 . 1 1 11 11 GLU HB2 H 1 2.101 0.011 . . . . . A 11 GLU HB2 . 19395 1 43 . 1 1 11 11 GLU HB3 H 1 1.675 0.012 . . . . . A 11 GLU HB3 . 19395 1 44 . 1 1 11 11 GLU HG2 H 1 2.052 0.003 . . . . . A 11 GLU HG2 . 19395 1 45 . 1 1 11 11 GLU HG3 H 1 2.082 0.003 . . . . . A 11 GLU HG3 . 19395 1 46 . 1 1 11 11 GLU CA C 13 54.747 0.048 . . . . . A 11 GLU CA . 19395 1 47 . 1 1 11 11 GLU CB C 13 32.129 0.106 . . . . . A 11 GLU CB . 19395 1 48 . 1 1 11 11 GLU CG C 13 37.312 0.024 . . . . . A 11 GLU CG . 19395 1 49 . 1 1 11 11 GLU N N 15 129.673 0.098 . . . . . A 11 GLU N . 19395 1 50 . 1 1 12 12 VAL H H 1 9.247 0.013 . . . . . A 12 VAL H . 19395 1 51 . 1 1 12 12 VAL HA H 1 4.283 0.012 . . . . . A 12 VAL HA . 19395 1 52 . 1 1 12 12 VAL HB H 1 2.087 0.013 . . . . . A 12 VAL HB . 19395 1 53 . 1 1 12 12 VAL HG11 H 1 0.861 0.016 . . . . . A 12 VAL HG11 . 19395 1 54 . 1 1 12 12 VAL HG12 H 1 0.861 0.016 . . . . . A 12 VAL HG12 . 19395 1 55 . 1 1 12 12 VAL HG13 H 1 0.861 0.016 . . . . . A 12 VAL HG13 . 19395 1 56 . 1 1 12 12 VAL HG21 H 1 0.775 0.001 . . . . . A 12 VAL HG21 . 19395 1 57 . 1 1 12 12 VAL HG22 H 1 0.775 0.001 . . . . . A 12 VAL HG22 . 19395 1 58 . 1 1 12 12 VAL HG23 H 1 0.775 0.001 . . . . . A 12 VAL HG23 . 19395 1 59 . 1 1 12 12 VAL CA C 13 61.596 0.124 . . . . . A 12 VAL CA . 19395 1 60 . 1 1 12 12 VAL CB C 13 34.546 0.171 . . . . . A 12 VAL CB . 19395 1 61 . 1 1 12 12 VAL CG1 C 13 21.341 0.064 . . . . . A 12 VAL CG1 . 19395 1 62 . 1 1 12 12 VAL CG2 C 13 20.308 0.048 . . . . . A 12 VAL CG2 . 19395 1 63 . 1 1 12 12 VAL N N 15 127.093 0.074 . . . . . A 12 VAL N . 19395 1 64 . 1 1 13 13 SER H H 1 9.001 0.031 . . . . . A 13 SER H . 19395 1 65 . 1 1 13 13 SER HA H 1 5.302 0.007 . . . . . A 13 SER HA . 19395 1 66 . 1 1 13 13 SER HB2 H 1 3.870 0.006 . . . . . A 13 SER HB2 . 19395 1 67 . 1 1 13 13 SER HB3 H 1 3.753 0.009 . . . . . A 13 SER HB3 . 19395 1 68 . 1 1 13 13 SER CA C 13 56.409 0.126 . . . . . A 13 SER CA . 19395 1 69 . 1 1 13 13 SER CB C 13 64.981 0.088 . . . . . A 13 SER CB . 19395 1 70 . 1 1 13 13 SER N N 15 123.385 0.081 . . . . . A 13 SER N . 19395 1 71 . 1 1 14 14 TYR H H 1 8.347 0.008 . . . . . A 14 TYR H . 19395 1 72 . 1 1 14 14 TYR HA H 1 4.537 0.016 . . . . . A 14 TYR HA . 19395 1 73 . 1 1 14 14 TYR HB2 H 1 2.975 0.009 . . . . . A 14 TYR HB2 . 19395 1 74 . 1 1 14 14 TYR HB3 H 1 2.310 0.007 . . . . . A 14 TYR HB3 . 19395 1 75 . 1 1 14 14 TYR HD1 H 1 6.930 0.013 . . . . . A 14 TYR HD1 . 19395 1 76 . 1 1 14 14 TYR HE1 H 1 6.745 0.015 . . . . . A 14 TYR HE1 . 19395 1 77 . 1 1 14 14 TYR CA C 13 58.233 0.067 . . . . . A 14 TYR CA . 19395 1 78 . 1 1 14 14 TYR CB C 13 41.579 0.048 . . . . . A 14 TYR CB . 19395 1 79 . 1 1 14 14 TYR N N 15 124.413 0.061 . . . . . A 14 TYR N . 19395 1 80 . 1 1 15 15 LYS H H 1 8.820 0.029 . . . . . A 15 LYS H . 19395 1 81 . 1 1 15 15 LYS HA H 1 3.399 0.006 . . . . . A 15 LYS HA . 19395 1 82 . 1 1 15 15 LYS HB2 H 1 1.702 0.007 . . . . . A 15 LYS HB2 . 19395 1 83 . 1 1 15 15 LYS HB3 H 1 1.611 0.007 . . . . . A 15 LYS HB3 . 19395 1 84 . 1 1 15 15 LYS HG2 H 1 0.673 0.012 . . . . . A 15 LYS HG2 . 19395 1 85 . 1 1 15 15 LYS HG3 H 1 0.273 0.004 . . . . . A 15 LYS HG3 . 19395 1 86 . 1 1 15 15 LYS HD2 H 1 1.440 0.011 . . . . . A 15 LYS HD2 . 19395 1 87 . 1 1 15 15 LYS HD3 H 1 1.440 0.011 . . . . . A 15 LYS HD3 . 19395 1 88 . 1 1 15 15 LYS HE2 H 1 2.842 0.012 . . . . . A 15 LYS HE2 . 19395 1 89 . 1 1 15 15 LYS HE3 H 1 2.842 0.012 . . . . . A 15 LYS HE3 . 19395 1 90 . 1 1 15 15 LYS CA C 13 58.374 0.060 . . . . . A 15 LYS CA . 19395 1 91 . 1 1 15 15 LYS CB C 13 29.894 0.055 . . . . . A 15 LYS CB . 19395 1 92 . 1 1 15 15 LYS CG C 13 24.878 0.045 . . . . . A 15 LYS CG . 19395 1 93 . 1 1 15 15 LYS CE C 13 42.192 0.030 . . . . . A 15 LYS CE . 19395 1 94 . 1 1 15 15 LYS N N 15 125.130 0.070 . . . . . A 15 LYS N . 19395 1 95 . 1 1 16 16 HIS H H 1 8.784 0.056 . . . . . A 16 HIS H . 19395 1 96 . 1 1 16 16 HIS HA H 1 4.450 0.008 . . . . . A 16 HIS HA . 19395 1 97 . 1 1 16 16 HIS HB2 H 1 3.114 0.008 . . . . . A 16 HIS HB2 . 19395 1 98 . 1 1 16 16 HIS HB3 H 1 2.800 0.005 . . . . . A 16 HIS HB3 . 19395 1 99 . 1 1 16 16 HIS HD2 H 1 6.753 0.002 . . . . . A 16 HIS HD2 . 19395 1 100 . 1 1 16 16 HIS CA C 13 56.738 0.109 . . . . . A 16 HIS CA . 19395 1 101 . 1 1 16 16 HIS CB C 13 30.229 0.070 . . . . . A 16 HIS CB . 19395 1 102 . 1 1 16 16 HIS N N 15 121.278 0.255 . . . . . A 16 HIS N . 19395 1 103 . 1 1 17 17 MET H H 1 8.106 0.010 . . . . . A 17 MET H . 19395 1 104 . 1 1 17 17 MET HA H 1 2.326 0.010 . . . . . A 17 MET HA . 19395 1 105 . 1 1 17 17 MET HB2 H 1 2.033 0.005 . . . . . A 17 MET HB2 . 19395 1 106 . 1 1 17 17 MET HB3 H 1 1.050 0.011 . . . . . A 17 MET HB3 . 19395 1 107 . 1 1 17 17 MET HG2 H 1 1.361 0.024 . . . . . A 17 MET HG2 . 19395 1 108 . 1 1 17 17 MET HG3 H 1 1.361 0.024 . . . . . A 17 MET HG3 . 19395 1 109 . 1 1 17 17 MET CA C 13 54.714 0.058 . . . . . A 17 MET CA . 19395 1 110 . 1 1 17 17 MET CB C 13 34.848 0.071 . . . . . A 17 MET CB . 19395 1 111 . 1 1 17 17 MET CG C 13 30.529 0.034 . . . . . A 17 MET CG . 19395 1 112 . 1 1 17 17 MET N N 15 120.113 0.126 . . . . . A 17 MET N . 19395 1 113 . 1 1 18 18 ARG H H 1 5.904 0.011 . . . . . A 18 ARG H . 19395 1 114 . 1 1 18 18 ARG HA H 1 4.839 0.013 . . . . . A 18 ARG HA . 19395 1 115 . 1 1 18 18 ARG HB2 H 1 1.750 0.011 . . . . . A 18 ARG HB2 . 19395 1 116 . 1 1 18 18 ARG HB3 H 1 1.750 0.011 . . . . . A 18 ARG HB3 . 19395 1 117 . 1 1 18 18 ARG HG2 H 1 1.548 0.020 . . . . . A 18 ARG HG2 . 19395 1 118 . 1 1 18 18 ARG HG3 H 1 1.435 0.009 . . . . . A 18 ARG HG3 . 19395 1 119 . 1 1 18 18 ARG HD2 H 1 3.431 0.011 . . . . . A 18 ARG HD2 . 19395 1 120 . 1 1 18 18 ARG HD3 H 1 2.995 0.008 . . . . . A 18 ARG HD3 . 19395 1 121 . 1 1 18 18 ARG CA C 13 56.794 0.057 . . . . . A 18 ARG CA . 19395 1 122 . 1 1 18 18 ARG CB C 13 33.816 0.057 . . . . . A 18 ARG CB . 19395 1 123 . 1 1 18 18 ARG CG C 13 27.952 0.060 . . . . . A 18 ARG CG . 19395 1 124 . 1 1 18 18 ARG CD C 13 43.788 0.064 . . . . . A 18 ARG CD . 19395 1 125 . 1 1 18 18 ARG N N 15 121.252 0.051 . . . . . A 18 ARG N . 19395 1 126 . 1 1 18 18 ARG NE N 15 7.218 0.016 . . . . . A 18 ARG NE . 19395 1 127 . 1 1 19 19 PHE H H 1 9.178 0.010 . . . . . A 19 PHE H . 19395 1 128 . 1 1 19 19 PHE HA H 1 6.000 0.016 . . . . . A 19 PHE HA . 19395 1 129 . 1 1 19 19 PHE HB2 H 1 2.832 0.014 . . . . . A 19 PHE HB2 . 19395 1 130 . 1 1 19 19 PHE HB3 H 1 3.131 0.014 . . . . . A 19 PHE HB3 . 19395 1 131 . 1 1 19 19 PHE HD2 H 1 7.252 0.015 . . . . . A 19 PHE HD2 . 19395 1 132 . 1 1 19 19 PHE HE2 H 1 7.405 0.017 . . . . . A 19 PHE HE2 . 19395 1 133 . 1 1 19 19 PHE CA C 13 55.618 0.047 . . . . . A 19 PHE CA . 19395 1 134 . 1 1 19 19 PHE CB C 13 43.616 0.072 . . . . . A 19 PHE CB . 19395 1 135 . 1 1 19 19 PHE N N 15 121.195 0.035 . . . . . A 19 PHE N . 19395 1 136 . 1 1 20 20 LEU H H 1 8.601 0.013 . . . . . A 20 LEU H . 19395 1 137 . 1 1 20 20 LEU HA H 1 5.110 0.010 . . . . . A 20 LEU HA . 19395 1 138 . 1 1 20 20 LEU HB2 H 1 1.028 0.025 . . . . . A 20 LEU HB2 . 19395 1 139 . 1 1 20 20 LEU HB3 H 1 1.544 0.010 . . . . . A 20 LEU HB3 . 19395 1 140 . 1 1 20 20 LEU HG H 1 0.373 0.008 . . . . . A 20 LEU HG . 19395 1 141 . 1 1 20 20 LEU HD11 H 1 -0.033 0.008 . . . . . A 20 LEU HD11 . 19395 1 142 . 1 1 20 20 LEU HD12 H 1 -0.033 0.008 . . . . . A 20 LEU HD12 . 19395 1 143 . 1 1 20 20 LEU HD13 H 1 -0.033 0.008 . . . . . A 20 LEU HD13 . 19395 1 144 . 1 1 20 20 LEU CA C 13 52.568 0.059 . . . . . A 20 LEU CA . 19395 1 145 . 1 1 20 20 LEU CB C 13 46.883 0.056 . . . . . A 20 LEU CB . 19395 1 146 . 1 1 20 20 LEU CG C 13 25.008 0.053 . . . . . A 20 LEU CG . 19395 1 147 . 1 1 20 20 LEU CD1 C 13 22.192 0.056 . . . . . A 20 LEU CD1 . 19395 1 148 . 1 1 20 20 LEU N N 15 123.804 0.062 . . . . . A 20 LEU N . 19395 1 149 . 1 1 21 21 ILE H H 1 9.323 0.017 . . . . . A 21 ILE H . 19395 1 150 . 1 1 21 21 ILE HA H 1 5.131 0.009 . . . . . A 21 ILE HA . 19395 1 151 . 1 1 21 21 ILE HB H 1 1.825 0.007 . . . . . A 21 ILE HB . 19395 1 152 . 1 1 21 21 ILE HG12 H 1 1.651 0.010 . . . . . A 21 ILE HG12 . 19395 1 153 . 1 1 21 21 ILE HG13 H 1 1.651 0.010 . . . . . A 21 ILE HG13 . 19395 1 154 . 1 1 21 21 ILE HG21 H 1 0.867 0.007 . . . . . A 21 ILE HG21 . 19395 1 155 . 1 1 21 21 ILE HG22 H 1 0.867 0.007 . . . . . A 21 ILE HG22 . 19395 1 156 . 1 1 21 21 ILE HG23 H 1 0.867 0.007 . . . . . A 21 ILE HG23 . 19395 1 157 . 1 1 21 21 ILE HD11 H 1 0.663 0.012 . . . . . A 21 ILE HD11 . 19395 1 158 . 1 1 21 21 ILE HD12 H 1 0.663 0.012 . . . . . A 21 ILE HD12 . 19395 1 159 . 1 1 21 21 ILE HD13 H 1 0.663 0.012 . . . . . A 21 ILE HD13 . 19395 1 160 . 1 1 21 21 ILE CA C 13 60.828 0.051 . . . . . A 21 ILE CA . 19395 1 161 . 1 1 21 21 ILE CB C 13 38.209 0.060 . . . . . A 21 ILE CB . 19395 1 162 . 1 1 21 21 ILE CG1 C 13 27.353 0.119 . . . . . A 21 ILE CG1 . 19395 1 163 . 1 1 21 21 ILE CG2 C 13 17.500 0.038 . . . . . A 21 ILE CG2 . 19395 1 164 . 1 1 21 21 ILE CD1 C 13 13.499 0.050 . . . . . A 21 ILE CD1 . 19395 1 165 . 1 1 21 21 ILE N N 15 126.661 0.093 . . . . . A 21 ILE N . 19395 1 166 . 1 1 25 25 PRO HA H 1 4.329 0.018 . . . . . A 25 PRO HA . 19395 1 167 . 1 1 25 25 PRO HB2 H 1 1.739 0.004 . . . . . A 25 PRO HB2 . 19395 1 168 . 1 1 25 25 PRO HB3 H 1 2.413 0.002 . . . . . A 25 PRO HB3 . 19395 1 169 . 1 1 25 25 PRO HG2 H 1 2.061 0.008 . . . . . A 25 PRO HG2 . 19395 1 170 . 1 1 25 25 PRO HG3 H 1 2.061 0.008 . . . . . A 25 PRO HG3 . 19395 1 171 . 1 1 25 25 PRO HD2 H 1 3.408 0.003 . . . . . A 25 PRO HD2 . 19395 1 172 . 1 1 25 25 PRO HD3 H 1 3.228 0.003 . . . . . A 25 PRO HD3 . 19395 1 173 . 1 1 25 25 PRO CA C 13 61.818 0.115 . . . . . A 25 PRO CA . 19395 1 174 . 1 1 25 25 PRO CB C 13 32.524 0.225 . . . . . A 25 PRO CB . 19395 1 175 . 1 1 25 25 PRO CG C 13 27.805 0.249 . . . . . A 25 PRO CG . 19395 1 176 . 1 1 25 25 PRO CD C 13 50.505 0.000 . . . . . A 25 PRO CD . 19395 1 177 . 1 1 26 26 THR H H 1 6.781 0.002 . . . . . A 26 THR H . 19395 1 178 . 1 1 26 26 THR HG21 H 1 1.197 0.000 . . . . . A 26 THR HG21 . 19395 1 179 . 1 1 26 26 THR HG22 H 1 1.197 0.000 . . . . . A 26 THR HG22 . 19395 1 180 . 1 1 26 26 THR HG23 H 1 1.197 0.000 . . . . . A 26 THR HG23 . 19395 1 181 . 1 1 26 26 THR N N 15 131.812 0.006 . . . . . A 26 THR N . 19395 1 182 . 1 1 28 28 ALA HA H 1 4.344 0.008 . . . . . A 28 ALA HA . 19395 1 183 . 1 1 28 28 ALA HB1 H 1 1.477 0.010 . . . . . A 28 ALA HB1 . 19395 1 184 . 1 1 28 28 ALA HB2 H 1 1.477 0.010 . . . . . A 28 ALA HB2 . 19395 1 185 . 1 1 28 28 ALA HB3 H 1 1.477 0.010 . . . . . A 28 ALA HB3 . 19395 1 186 . 1 1 28 28 ALA CA C 13 54.021 0.070 . . . . . A 28 ALA CA . 19395 1 187 . 1 1 28 28 ALA CB C 13 19.183 0.104 . . . . . A 28 ALA CB . 19395 1 188 . 1 1 29 29 THR H H 1 7.642 0.016 . . . . . A 29 THR H . 19395 1 189 . 1 1 29 29 THR HA H 1 4.847 0.030 . . . . . A 29 THR HA . 19395 1 190 . 1 1 29 29 THR HB H 1 4.676 0.011 . . . . . A 29 THR HB . 19395 1 191 . 1 1 29 29 THR HG21 H 1 1.108 0.015 . . . . . A 29 THR HG21 . 19395 1 192 . 1 1 29 29 THR HG22 H 1 1.108 0.015 . . . . . A 29 THR HG22 . 19395 1 193 . 1 1 29 29 THR HG23 H 1 1.108 0.015 . . . . . A 29 THR HG23 . 19395 1 194 . 1 1 29 29 THR CA C 13 60.370 0.061 . . . . . A 29 THR CA . 19395 1 195 . 1 1 29 29 THR CB C 13 69.135 0.081 . . . . . A 29 THR CB . 19395 1 196 . 1 1 29 29 THR CG2 C 13 21.726 0.219 . . . . . A 29 THR CG2 . 19395 1 197 . 1 1 29 29 THR N N 15 104.375 10.130 . . . . . A 29 THR N . 19395 1 198 . 1 1 30 30 LEU H H 1 7.356 0.009 . . . . . A 30 LEU H . 19395 1 199 . 1 1 30 30 LEU HA H 1 4.013 0.021 . . . . . A 30 LEU HA . 19395 1 200 . 1 1 30 30 LEU HB2 H 1 1.836 0.010 . . . . . A 30 LEU HB2 . 19395 1 201 . 1 1 30 30 LEU HB3 H 1 1.626 0.011 . . . . . A 30 LEU HB3 . 19395 1 202 . 1 1 30 30 LEU HG H 1 1.114 0.007 . . . . . A 30 LEU HG . 19395 1 203 . 1 1 30 30 LEU HD11 H 1 0.826 0.012 . . . . . A 30 LEU HD11 . 19395 1 204 . 1 1 30 30 LEU HD12 H 1 0.826 0.012 . . . . . A 30 LEU HD12 . 19395 1 205 . 1 1 30 30 LEU HD13 H 1 0.826 0.012 . . . . . A 30 LEU HD13 . 19395 1 206 . 1 1 30 30 LEU HD21 H 1 0.642 0.008 . . . . . A 30 LEU HD21 . 19395 1 207 . 1 1 30 30 LEU HD22 H 1 0.642 0.008 . . . . . A 30 LEU HD22 . 19395 1 208 . 1 1 30 30 LEU HD23 H 1 0.642 0.008 . . . . . A 30 LEU HD23 . 19395 1 209 . 1 1 30 30 LEU CA C 13 57.711 0.042 . . . . . A 30 LEU CA . 19395 1 210 . 1 1 30 30 LEU CB C 13 42.354 0.039 . . . . . A 30 LEU CB . 19395 1 211 . 1 1 30 30 LEU CG C 13 26.808 0.048 . . . . . A 30 LEU CG . 19395 1 212 . 1 1 30 30 LEU CD1 C 13 25.266 0.095 . . . . . A 30 LEU CD1 . 19395 1 213 . 1 1 30 30 LEU CD2 C 13 24.353 0.090 . . . . . A 30 LEU CD2 . 19395 1 214 . 1 1 30 30 LEU N N 15 124.383 0.127 . . . . . A 30 LEU N . 19395 1 215 . 1 1 31 31 SER H H 1 6.915 0.000 . . . . . A 31 SER H . 19395 1 216 . 1 1 31 31 SER HB2 H 1 3.988 0.000 . . . . . A 31 SER HB2 . 19395 1 217 . 1 1 31 31 SER HB3 H 1 3.988 0.000 . . . . . A 31 SER HB3 . 19395 1 218 . 1 1 31 31 SER N N 15 111.792 0.000 . . . . . A 31 SER N . 19395 1 219 . 1 1 32 32 THR H H 1 7.589 0.037 . . . . . A 32 THR H . 19395 1 220 . 1 1 32 32 THR HA H 1 4.109 0.014 . . . . . A 32 THR HA . 19395 1 221 . 1 1 32 32 THR HB H 1 4.230 0.006 . . . . . A 32 THR HB . 19395 1 222 . 1 1 32 32 THR HG21 H 1 1.291 0.013 . . . . . A 32 THR HG21 . 19395 1 223 . 1 1 32 32 THR HG22 H 1 1.291 0.013 . . . . . A 32 THR HG22 . 19395 1 224 . 1 1 32 32 THR HG23 H 1 1.291 0.013 . . . . . A 32 THR HG23 . 19395 1 225 . 1 1 32 32 THR CA C 13 65.142 0.062 . . . . . A 32 THR CA . 19395 1 226 . 1 1 32 32 THR CB C 13 68.628 0.061 . . . . . A 32 THR CB . 19395 1 227 . 1 1 32 32 THR CG2 C 13 21.931 0.002 . . . . . A 32 THR CG2 . 19395 1 228 . 1 1 32 32 THR N N 15 116.374 0.039 . . . . . A 32 THR N . 19395 1 229 . 1 1 33 33 PHE H H 1 7.644 0.013 . . . . . A 33 PHE H . 19395 1 230 . 1 1 33 33 PHE HA H 1 4.475 0.011 . . . . . A 33 PHE HA . 19395 1 231 . 1 1 33 33 PHE HB2 H 1 3.289 0.009 . . . . . A 33 PHE HB2 . 19395 1 232 . 1 1 33 33 PHE HB3 H 1 3.162 0.010 . . . . . A 33 PHE HB3 . 19395 1 233 . 1 1 33 33 PHE HD1 H 1 6.958 0.019 . . . . . A 33 PHE HD1 . 19395 1 234 . 1 1 33 33 PHE HD2 H 1 6.958 0.019 . . . . . A 33 PHE HD2 . 19395 1 235 . 1 1 33 33 PHE CA C 13 61.050 0.091 . . . . . A 33 PHE CA . 19395 1 236 . 1 1 33 33 PHE CB C 13 39.839 0.047 . . . . . A 33 PHE CB . 19395 1 237 . 1 1 33 33 PHE N N 15 124.790 0.044 . . . . . A 33 PHE N . 19395 1 238 . 1 1 34 34 ILE H H 1 8.535 0.012 . . . . . A 34 ILE H . 19395 1 239 . 1 1 34 34 ILE HA H 1 3.347 0.007 . . . . . A 34 ILE HA . 19395 1 240 . 1 1 34 34 ILE HB H 1 2.150 0.009 . . . . . A 34 ILE HB . 19395 1 241 . 1 1 34 34 ILE HG12 H 1 1.107 0.010 . . . . . A 34 ILE HG12 . 19395 1 242 . 1 1 34 34 ILE HG13 H 1 1.107 0.010 . . . . . A 34 ILE HG13 . 19395 1 243 . 1 1 34 34 ILE HG21 H 1 0.974 0.012 . . . . . A 34 ILE HG21 . 19395 1 244 . 1 1 34 34 ILE HG22 H 1 0.974 0.012 . . . . . A 34 ILE HG22 . 19395 1 245 . 1 1 34 34 ILE HG23 H 1 0.974 0.012 . . . . . A 34 ILE HG23 . 19395 1 246 . 1 1 34 34 ILE CA C 13 67.022 0.028 . . . . . A 34 ILE CA . 19395 1 247 . 1 1 34 34 ILE CB C 13 31.646 0.089 . . . . . A 34 ILE CB . 19395 1 248 . 1 1 34 34 ILE CG1 C 13 23.910 0.015 . . . . . A 34 ILE CG1 . 19395 1 249 . 1 1 34 34 ILE CG2 C 13 21.443 0.012 . . . . . A 34 ILE CG2 . 19395 1 250 . 1 1 34 34 ILE N N 15 117.776 0.068 . . . . . A 34 ILE N . 19395 1 251 . 1 1 35 35 GLU H H 1 7.512 0.014 . . . . . A 35 GLU H . 19395 1 252 . 1 1 35 35 GLU HA H 1 3.927 0.007 . . . . . A 35 GLU HA . 19395 1 253 . 1 1 35 35 GLU HB2 H 1 2.237 0.011 . . . . . A 35 GLU HB2 . 19395 1 254 . 1 1 35 35 GLU HB3 H 1 2.121 0.019 . . . . . A 35 GLU HB3 . 19395 1 255 . 1 1 35 35 GLU HG2 H 1 2.448 0.007 . . . . . A 35 GLU HG2 . 19395 1 256 . 1 1 35 35 GLU HG3 H 1 2.263 0.010 . . . . . A 35 GLU HG3 . 19395 1 257 . 1 1 35 35 GLU CA C 13 59.746 0.131 . . . . . A 35 GLU CA . 19395 1 258 . 1 1 35 35 GLU CB C 13 29.375 0.021 . . . . . A 35 GLU CB . 19395 1 259 . 1 1 35 35 GLU CG C 13 36.504 0.028 . . . . . A 35 GLU CG . 19395 1 260 . 1 1 35 35 GLU N N 15 119.202 0.066 . . . . . A 35 GLU N . 19395 1 261 . 1 1 36 36 ASP H H 1 8.049 0.012 . . . . . A 36 ASP H . 19395 1 262 . 1 1 36 36 ASP HA H 1 4.554 0.022 . . . . . A 36 ASP HA . 19395 1 263 . 1 1 36 36 ASP HB2 H 1 2.956 0.009 . . . . . A 36 ASP HB2 . 19395 1 264 . 1 1 36 36 ASP HB3 H 1 2.372 0.009 . . . . . A 36 ASP HB3 . 19395 1 265 . 1 1 36 36 ASP CA C 13 57.938 0.100 . . . . . A 36 ASP CA . 19395 1 266 . 1 1 36 36 ASP CB C 13 40.119 0.066 . . . . . A 36 ASP CB . 19395 1 267 . 1 1 36 36 ASP N N 15 121.117 0.037 . . . . . A 36 ASP N . 19395 1 268 . 1 1 37 37 LEU H H 1 8.016 0.016 . . . . . A 37 LEU H . 19395 1 269 . 1 1 37 37 LEU HA H 1 3.753 0.011 . . . . . A 37 LEU HA . 19395 1 270 . 1 1 37 37 LEU HB2 H 1 1.857 0.010 . . . . . A 37 LEU HB2 . 19395 1 271 . 1 1 37 37 LEU HB3 H 1 1.543 0.009 . . . . . A 37 LEU HB3 . 19395 1 272 . 1 1 37 37 LEU HG H 1 1.312 0.011 . . . . . A 37 LEU HG . 19395 1 273 . 1 1 37 37 LEU HD11 H 1 0.279 0.006 . . . . . A 37 LEU HD11 . 19395 1 274 . 1 1 37 37 LEU HD12 H 1 0.279 0.006 . . . . . A 37 LEU HD12 . 19395 1 275 . 1 1 37 37 LEU HD13 H 1 0.279 0.006 . . . . . A 37 LEU HD13 . 19395 1 276 . 1 1 37 37 LEU HD21 H 1 0.364 0.014 . . . . . A 37 LEU HD21 . 19395 1 277 . 1 1 37 37 LEU HD22 H 1 0.364 0.014 . . . . . A 37 LEU HD22 . 19395 1 278 . 1 1 37 37 LEU HD23 H 1 0.364 0.014 . . . . . A 37 LEU HD23 . 19395 1 279 . 1 1 37 37 LEU CA C 13 58.503 0.153 . . . . . A 37 LEU CA . 19395 1 280 . 1 1 37 37 LEU CB C 13 39.960 0.059 . . . . . A 37 LEU CB . 19395 1 281 . 1 1 37 37 LEU CG C 13 25.790 0.044 . . . . . A 37 LEU CG . 19395 1 282 . 1 1 37 37 LEU CD1 C 13 22.106 0.062 . . . . . A 37 LEU CD1 . 19395 1 283 . 1 1 37 37 LEU N N 15 119.257 0.054 . . . . . A 37 LEU N . 19395 1 284 . 1 1 38 38 LYS H H 1 8.336 0.014 . . . . . A 38 LYS H . 19395 1 285 . 1 1 38 38 LYS HA H 1 4.098 0.009 . . . . . A 38 LYS HA . 19395 1 286 . 1 1 38 38 LYS HB2 H 1 1.887 0.013 . . . . . A 38 LYS HB2 . 19395 1 287 . 1 1 38 38 LYS HB3 H 1 1.806 0.016 . . . . . A 38 LYS HB3 . 19395 1 288 . 1 1 38 38 LYS HG2 H 1 1.450 0.018 . . . . . A 38 LYS HG2 . 19395 1 289 . 1 1 38 38 LYS HG3 H 1 1.623 0.009 . . . . . A 38 LYS HG3 . 19395 1 290 . 1 1 38 38 LYS HD2 H 1 1.624 0.001 . . . . . A 38 LYS HD2 . 19395 1 291 . 1 1 38 38 LYS HD3 H 1 1.624 0.001 . . . . . A 38 LYS HD3 . 19395 1 292 . 1 1 38 38 LYS HE2 H 1 2.865 0.017 . . . . . A 38 LYS HE2 . 19395 1 293 . 1 1 38 38 LYS HE3 H 1 2.865 0.017 . . . . . A 38 LYS HE3 . 19395 1 294 . 1 1 38 38 LYS CA C 13 59.304 0.061 . . . . . A 38 LYS CA . 19395 1 295 . 1 1 38 38 LYS CB C 13 32.268 0.137 . . . . . A 38 LYS CB . 19395 1 296 . 1 1 38 38 LYS CG C 13 25.167 0.236 . . . . . A 38 LYS CG . 19395 1 297 . 1 1 38 38 LYS CD C 13 29.271 0.019 . . . . . A 38 LYS CD . 19395 1 298 . 1 1 38 38 LYS CE C 13 42.169 0.059 . . . . . A 38 LYS CE . 19395 1 299 . 1 1 38 38 LYS N N 15 117.743 0.077 . . . . . A 38 LYS N . 19395 1 300 . 1 1 39 39 LYS H H 1 8.113 0.002 . . . . . A 39 LYS H . 19395 1 301 . 1 1 39 39 LYS HA H 1 4.156 0.017 . . . . . A 39 LYS HA . 19395 1 302 . 1 1 39 39 LYS HB2 H 1 1.975 0.007 . . . . . A 39 LYS HB2 . 19395 1 303 . 1 1 39 39 LYS HB3 H 1 1.809 0.005 . . . . . A 39 LYS HB3 . 19395 1 304 . 1 1 39 39 LYS HG2 H 1 1.492 0.004 . . . . . A 39 LYS HG2 . 19395 1 305 . 1 1 39 39 LYS HG3 H 1 1.570 0.011 . . . . . A 39 LYS HG3 . 19395 1 306 . 1 1 39 39 LYS HD2 H 1 1.758 0.008 . . . . . A 39 LYS HD2 . 19395 1 307 . 1 1 39 39 LYS HD3 H 1 1.758 0.008 . . . . . A 39 LYS HD3 . 19395 1 308 . 1 1 39 39 LYS HE2 H 1 3.022 0.018 . . . . . A 39 LYS HE2 . 19395 1 309 . 1 1 39 39 LYS HE3 H 1 3.022 0.018 . . . . . A 39 LYS HE3 . 19395 1 310 . 1 1 39 39 LYS CA C 13 59.433 0.063 . . . . . A 39 LYS CA . 19395 1 311 . 1 1 39 39 LYS CB C 13 32.411 0.185 . . . . . A 39 LYS CB . 19395 1 312 . 1 1 39 39 LYS CG C 13 25.570 0.036 . . . . . A 39 LYS CG . 19395 1 313 . 1 1 39 39 LYS CD C 13 29.270 0.008 . . . . . A 39 LYS CD . 19395 1 314 . 1 1 39 39 LYS CE C 13 42.085 0.053 . . . . . A 39 LYS CE . 19395 1 315 . 1 1 39 39 LYS N N 15 122.164 0.059 . . . . . A 39 LYS N . 19395 1 316 . 1 1 40 40 TYR H H 1 7.626 0.008 . . . . . A 40 TYR H . 19395 1 317 . 1 1 40 40 TYR HA H 1 4.395 0.010 . . . . . A 40 TYR HA . 19395 1 318 . 1 1 40 40 TYR HB2 H 1 2.639 0.018 . . . . . A 40 TYR HB2 . 19395 1 319 . 1 1 40 40 TYR HB3 H 1 3.233 0.009 . . . . . A 40 TYR HB3 . 19395 1 320 . 1 1 40 40 TYR HD1 H 1 7.363 0.014 . . . . . A 40 TYR HD1 . 19395 1 321 . 1 1 40 40 TYR HD2 H 1 7.363 0.014 . . . . . A 40 TYR HD2 . 19395 1 322 . 1 1 40 40 TYR HE1 H 1 6.704 0.007 . . . . . A 40 TYR HE1 . 19395 1 323 . 1 1 40 40 TYR HE2 H 1 6.704 0.007 . . . . . A 40 TYR HE2 . 19395 1 324 . 1 1 40 40 TYR CA C 13 59.650 0.052 . . . . . A 40 TYR CA . 19395 1 325 . 1 1 40 40 TYR CB C 13 39.696 0.068 . . . . . A 40 TYR CB . 19395 1 326 . 1 1 40 40 TYR N N 15 114.347 0.043 . . . . . A 40 TYR N . 19395 1 327 . 1 1 41 41 GLY H H 1 7.878 0.005 . . . . . A 41 GLY H . 19395 1 328 . 1 1 41 41 GLY HA2 H 1 4.079 0.010 . . . . . A 41 GLY HA2 . 19395 1 329 . 1 1 41 41 GLY HA3 H 1 3.887 0.012 . . . . . A 41 GLY HA3 . 19395 1 330 . 1 1 41 41 GLY CA C 13 46.766 0.059 . . . . . A 41 GLY CA . 19395 1 331 . 1 1 41 41 GLY N N 15 109.921 0.066 . . . . . A 41 GLY N . 19395 1 332 . 1 1 42 42 ALA H H 1 8.544 0.013 . . . . . A 42 ALA H . 19395 1 333 . 1 1 42 42 ALA HA H 1 5.158 0.016 . . . . . A 42 ALA HA . 19395 1 334 . 1 1 42 42 ALA HB1 H 1 1.233 0.011 . . . . . A 42 ALA HB1 . 19395 1 335 . 1 1 42 42 ALA HB2 H 1 1.233 0.011 . . . . . A 42 ALA HB2 . 19395 1 336 . 1 1 42 42 ALA HB3 H 1 1.233 0.011 . . . . . A 42 ALA HB3 . 19395 1 337 . 1 1 42 42 ALA CA C 13 51.138 0.046 . . . . . A 42 ALA CA . 19395 1 338 . 1 1 42 42 ALA CB C 13 19.909 0.130 . . . . . A 42 ALA CB . 19395 1 339 . 1 1 42 42 ALA N N 15 123.757 0.095 . . . . . A 42 ALA N . 19395 1 340 . 1 1 43 43 THR H H 1 7.969 0.028 . . . . . A 43 THR H . 19395 1 341 . 1 1 43 43 THR HA H 1 4.479 0.014 . . . . . A 43 THR HA . 19395 1 342 . 1 1 43 43 THR HB H 1 4.678 0.002 . . . . . A 43 THR HB . 19395 1 343 . 1 1 43 43 THR HG21 H 1 1.191 0.026 . . . . . A 43 THR HG21 . 19395 1 344 . 1 1 43 43 THR HG22 H 1 1.191 0.026 . . . . . A 43 THR HG22 . 19395 1 345 . 1 1 43 43 THR HG23 H 1 1.191 0.026 . . . . . A 43 THR HG23 . 19395 1 346 . 1 1 43 43 THR CA C 13 61.144 0.070 . . . . . A 43 THR CA . 19395 1 347 . 1 1 43 43 THR CB C 13 69.180 0.169 . . . . . A 43 THR CB . 19395 1 348 . 1 1 43 43 THR CG2 C 13 21.564 0.302 . . . . . A 43 THR CG2 . 19395 1 349 . 1 1 43 43 THR N N 15 109.574 0.114 . . . . . A 43 THR N . 19395 1 350 . 1 1 44 44 THR H H 1 7.458 0.009 . . . . . A 44 THR H . 19395 1 351 . 1 1 44 44 THR HA H 1 5.226 0.006 . . . . . A 44 THR HA . 19395 1 352 . 1 1 44 44 THR HB H 1 3.794 0.010 . . . . . A 44 THR HB . 19395 1 353 . 1 1 44 44 THR HG21 H 1 1.086 0.008 . . . . . A 44 THR HG21 . 19395 1 354 . 1 1 44 44 THR HG22 H 1 1.086 0.008 . . . . . A 44 THR HG22 . 19395 1 355 . 1 1 44 44 THR HG23 H 1 1.086 0.008 . . . . . A 44 THR HG23 . 19395 1 356 . 1 1 44 44 THR CA C 13 62.061 0.071 . . . . . A 44 THR CA . 19395 1 357 . 1 1 44 44 THR CB C 13 72.595 0.124 . . . . . A 44 THR CB . 19395 1 358 . 1 1 44 44 THR CG2 C 13 21.438 0.017 . . . . . A 44 THR CG2 . 19395 1 359 . 1 1 44 44 THR N N 15 118.101 0.065 . . . . . A 44 THR N . 19395 1 360 . 1 1 45 45 VAL H H 1 9.398 0.017 . . . . . A 45 VAL H . 19395 1 361 . 1 1 45 45 VAL HA H 1 4.702 0.015 . . . . . A 45 VAL HA . 19395 1 362 . 1 1 45 45 VAL HB H 1 2.022 0.016 . . . . . A 45 VAL HB . 19395 1 363 . 1 1 45 45 VAL HG11 H 1 0.881 0.012 . . . . . A 45 VAL HG11 . 19395 1 364 . 1 1 45 45 VAL HG12 H 1 0.881 0.012 . . . . . A 45 VAL HG12 . 19395 1 365 . 1 1 45 45 VAL HG13 H 1 0.881 0.012 . . . . . A 45 VAL HG13 . 19395 1 366 . 1 1 45 45 VAL HG21 H 1 1.073 0.012 . . . . . A 45 VAL HG21 . 19395 1 367 . 1 1 45 45 VAL HG22 H 1 1.073 0.012 . . . . . A 45 VAL HG22 . 19395 1 368 . 1 1 45 45 VAL HG23 H 1 1.073 0.012 . . . . . A 45 VAL HG23 . 19395 1 369 . 1 1 45 45 VAL CA C 13 60.504 0.087 . . . . . A 45 VAL CA . 19395 1 370 . 1 1 45 45 VAL CB C 13 35.182 0.123 . . . . . A 45 VAL CB . 19395 1 371 . 1 1 45 45 VAL CG1 C 13 22.822 0.033 . . . . . A 45 VAL CG1 . 19395 1 372 . 1 1 45 45 VAL CG2 C 13 21.303 0.111 . . . . . A 45 VAL CG2 . 19395 1 373 . 1 1 45 45 VAL N N 15 127.571 0.111 . . . . . A 45 VAL N . 19395 1 374 . 1 1 46 46 VAL H H 1 9.342 0.010 . . . . . A 46 VAL H . 19395 1 375 . 1 1 46 46 VAL HA H 1 4.330 0.020 . . . . . A 46 VAL HA . 19395 1 376 . 1 1 46 46 VAL HB H 1 2.177 0.006 . . . . . A 46 VAL HB . 19395 1 377 . 1 1 46 46 VAL HG21 H 1 0.804 0.016 . . . . . A 46 VAL HG21 . 19395 1 378 . 1 1 46 46 VAL HG22 H 1 0.804 0.016 . . . . . A 46 VAL HG22 . 19395 1 379 . 1 1 46 46 VAL HG23 H 1 0.804 0.016 . . . . . A 46 VAL HG23 . 19395 1 380 . 1 1 46 46 VAL CA C 13 61.517 0.243 . . . . . A 46 VAL CA . 19395 1 381 . 1 1 46 46 VAL CB C 13 32.232 0.141 . . . . . A 46 VAL CB . 19395 1 382 . 1 1 46 46 VAL CG1 C 13 21.597 0.154 . . . . . A 46 VAL CG1 . 19395 1 383 . 1 1 46 46 VAL N N 15 129.011 0.095 . . . . . A 46 VAL N . 19395 1 384 . 1 1 47 47 ARG H H 1 9.037 0.004 . . . . . A 47 ARG H . 19395 1 385 . 1 1 47 47 ARG HA H 1 4.295 0.010 . . . . . A 47 ARG HA . 19395 1 386 . 1 1 47 47 ARG HB2 H 1 1.825 0.009 . . . . . A 47 ARG HB2 . 19395 1 387 . 1 1 47 47 ARG HB3 H 1 1.768 0.014 . . . . . A 47 ARG HB3 . 19395 1 388 . 1 1 47 47 ARG HG2 H 1 1.639 0.018 . . . . . A 47 ARG HG2 . 19395 1 389 . 1 1 47 47 ARG HG3 H 1 1.639 0.018 . . . . . A 47 ARG HG3 . 19395 1 390 . 1 1 47 47 ARG HD2 H 1 3.204 0.004 . . . . . A 47 ARG HD2 . 19395 1 391 . 1 1 47 47 ARG HD3 H 1 3.204 0.004 . . . . . A 47 ARG HD3 . 19395 1 392 . 1 1 47 47 ARG CA C 13 56.019 0.319 . . . . . A 47 ARG CA . 19395 1 393 . 1 1 47 47 ARG CB C 13 30.817 0.095 . . . . . A 47 ARG CB . 19395 1 394 . 1 1 47 47 ARG CG C 13 27.157 0.068 . . . . . A 47 ARG CG . 19395 1 395 . 1 1 47 47 ARG CD C 13 43.374 0.038 . . . . . A 47 ARG CD . 19395 1 396 . 1 1 47 47 ARG N N 15 129.852 0.105 . . . . . A 47 ARG N . 19395 1 397 . 1 1 49 49 CYS HA H 1 3.934 0.016 . . . . . A 49 CYS HA . 19395 1 398 . 1 1 49 49 CYS HB2 H 1 2.655 0.005 . . . . . A 49 CYS HB2 . 19395 1 399 . 1 1 49 49 CYS HB3 H 1 2.537 0.013 . . . . . A 49 CYS HB3 . 19395 1 400 . 1 1 49 49 CYS CA C 13 55.688 0.183 . . . . . A 49 CYS CA . 19395 1 401 . 1 1 49 49 CYS CB C 13 41.121 0.053 . . . . . A 49 CYS CB . 19395 1 402 . 1 1 50 50 GLU H H 1 8.669 0.019 . . . . . A 50 GLU H . 19395 1 403 . 1 1 50 50 GLU HA H 1 4.086 0.015 . . . . . A 50 GLU HA . 19395 1 404 . 1 1 50 50 GLU HB2 H 1 1.978 0.005 . . . . . A 50 GLU HB2 . 19395 1 405 . 1 1 50 50 GLU HB3 H 1 1.945 0.016 . . . . . A 50 GLU HB3 . 19395 1 406 . 1 1 50 50 GLU HG2 H 1 2.224 0.009 . . . . . A 50 GLU HG2 . 19395 1 407 . 1 1 50 50 GLU HG3 H 1 2.224 0.009 . . . . . A 50 GLU HG3 . 19395 1 408 . 1 1 50 50 GLU CA C 13 56.300 0.088 . . . . . A 50 GLU CA . 19395 1 409 . 1 1 50 50 GLU CB C 13 29.445 0.079 . . . . . A 50 GLU CB . 19395 1 410 . 1 1 50 50 GLU CG C 13 35.541 0.055 . . . . . A 50 GLU CG . 19395 1 411 . 1 1 50 50 GLU N N 15 114.931 0.095 . . . . . A 50 GLU N . 19395 1 412 . 1 1 51 51 VAL H H 1 8.356 0.020 . . . . . A 51 VAL H . 19395 1 413 . 1 1 51 51 VAL HA H 1 3.421 0.012 . . . . . A 51 VAL HA . 19395 1 414 . 1 1 51 51 VAL HB H 1 1.925 0.010 . . . . . A 51 VAL HB . 19395 1 415 . 1 1 51 51 VAL HG11 H 1 0.843 0.011 . . . . . A 51 VAL HG11 . 19395 1 416 . 1 1 51 51 VAL HG12 H 1 0.843 0.011 . . . . . A 51 VAL HG12 . 19395 1 417 . 1 1 51 51 VAL HG13 H 1 0.843 0.011 . . . . . A 51 VAL HG13 . 19395 1 418 . 1 1 51 51 VAL CA C 13 64.120 0.117 . . . . . A 51 VAL CA . 19395 1 419 . 1 1 51 51 VAL CB C 13 32.030 0.056 . . . . . A 51 VAL CB . 19395 1 420 . 1 1 51 51 VAL CG1 C 13 21.214 0.043 . . . . . A 51 VAL CG1 . 19395 1 421 . 1 1 51 51 VAL N N 15 122.453 0.072 . . . . . A 51 VAL N . 19395 1 422 . 1 1 52 52 THR H H 1 8.936 0.048 . . . . . A 52 THR H . 19395 1 423 . 1 1 52 52 THR HA H 1 4.525 0.017 . . . . . A 52 THR HA . 19395 1 424 . 1 1 52 52 THR HB H 1 4.584 0.017 . . . . . A 52 THR HB . 19395 1 425 . 1 1 52 52 THR HG21 H 1 1.033 0.002 . . . . . A 52 THR HG21 . 19395 1 426 . 1 1 52 52 THR HG22 H 1 1.033 0.002 . . . . . A 52 THR HG22 . 19395 1 427 . 1 1 52 52 THR HG23 H 1 1.033 0.002 . . . . . A 52 THR HG23 . 19395 1 428 . 1 1 52 52 THR CA C 13 61.197 0.039 . . . . . A 52 THR CA . 19395 1 429 . 1 1 52 52 THR CB C 13 69.429 0.090 . . . . . A 52 THR CB . 19395 1 430 . 1 1 52 52 THR CG2 C 13 21.407 0.053 . . . . . A 52 THR CG2 . 19395 1 431 . 1 1 52 52 THR N N 15 118.382 0.105 . . . . . A 52 THR N . 19395 1 432 . 1 1 53 53 TYR H H 1 7.040 0.007 . . . . . A 53 TYR H . 19395 1 433 . 1 1 53 53 TYR HA H 1 4.762 0.017 . . . . . A 53 TYR HA . 19395 1 434 . 1 1 53 53 TYR HB2 H 1 2.720 0.010 . . . . . A 53 TYR HB2 . 19395 1 435 . 1 1 53 53 TYR HB3 H 1 2.502 0.008 . . . . . A 53 TYR HB3 . 19395 1 436 . 1 1 53 53 TYR HE2 H 1 6.736 0.003 . . . . . A 53 TYR HE2 . 19395 1 437 . 1 1 53 53 TYR CA C 13 55.653 0.046 . . . . . A 53 TYR CA . 19395 1 438 . 1 1 53 53 TYR CB C 13 39.833 0.064 . . . . . A 53 TYR CB . 19395 1 439 . 1 1 53 53 TYR N N 15 116.747 0.085 . . . . . A 53 TYR N . 19395 1 440 . 1 1 54 54 ASP H H 1 9.280 0.023 . . . . . A 54 ASP H . 19395 1 441 . 1 1 54 54 ASP HA H 1 4.508 0.013 . . . . . A 54 ASP HA . 19395 1 442 . 1 1 54 54 ASP HB2 H 1 2.920 0.009 . . . . . A 54 ASP HB2 . 19395 1 443 . 1 1 54 54 ASP HB3 H 1 2.744 0.012 . . . . . A 54 ASP HB3 . 19395 1 444 . 1 1 54 54 ASP CA C 13 53.571 0.076 . . . . . A 54 ASP CA . 19395 1 445 . 1 1 54 54 ASP CB C 13 41.364 0.048 . . . . . A 54 ASP CB . 19395 1 446 . 1 1 54 54 ASP N N 15 123.720 0.059 . . . . . A 54 ASP N . 19395 1 447 . 1 1 55 55 LYS H H 1 8.497 0.025 . . . . . A 55 LYS H . 19395 1 448 . 1 1 55 55 LYS HA H 1 4.519 0.006 . . . . . A 55 LYS HA . 19395 1 449 . 1 1 55 55 LYS HB2 H 1 2.061 0.005 . . . . . A 55 LYS HB2 . 19395 1 450 . 1 1 55 55 LYS HB3 H 1 1.732 0.008 . . . . . A 55 LYS HB3 . 19395 1 451 . 1 1 55 55 LYS HG2 H 1 1.593 0.010 . . . . . A 55 LYS HG2 . 19395 1 452 . 1 1 55 55 LYS HG3 H 1 1.593 0.010 . . . . . A 55 LYS HG3 . 19395 1 453 . 1 1 55 55 LYS HE2 H 1 2.968 0.003 . . . . . A 55 LYS HE2 . 19395 1 454 . 1 1 55 55 LYS HE3 H 1 2.968 0.003 . . . . . A 55 LYS HE3 . 19395 1 455 . 1 1 55 55 LYS CA C 13 56.944 0.020 . . . . . A 55 LYS CA . 19395 1 456 . 1 1 55 55 LYS CB C 13 32.940 0.078 . . . . . A 55 LYS CB . 19395 1 457 . 1 1 55 55 LYS N N 15 121.455 0.087 . . . . . A 55 LYS N . 19395 1 458 . 1 1 56 56 THR H H 1 8.701 0.014 . . . . . A 56 THR H . 19395 1 459 . 1 1 56 56 THR HA H 1 4.120 0.009 . . . . . A 56 THR HA . 19395 1 460 . 1 1 56 56 THR HB H 1 4.337 0.007 . . . . . A 56 THR HB . 19395 1 461 . 1 1 56 56 THR HG21 H 1 1.301 0.009 . . . . . A 56 THR HG21 . 19395 1 462 . 1 1 56 56 THR HG22 H 1 1.301 0.009 . . . . . A 56 THR HG22 . 19395 1 463 . 1 1 56 56 THR HG23 H 1 1.301 0.009 . . . . . A 56 THR HG23 . 19395 1 464 . 1 1 56 56 THR CA C 13 68.652 0.069 . . . . . A 56 THR CA . 19395 1 465 . 1 1 56 56 THR CB C 13 66.508 0.067 . . . . . A 56 THR CB . 19395 1 466 . 1 1 56 56 THR CG2 C 13 22.089 0.126 . . . . . A 56 THR CG2 . 19395 1 467 . 1 1 56 56 THR N N 15 120.743 0.042 . . . . . A 56 THR N . 19395 1 468 . 1 1 57 57 PRO HA H 1 4.291 0.020 . . . . . A 57 PRO HA . 19395 1 469 . 1 1 57 57 PRO HB2 H 1 1.643 0.007 . . . . . A 57 PRO HB2 . 19395 1 470 . 1 1 57 57 PRO HB3 H 1 2.401 0.005 . . . . . A 57 PRO HB3 . 19395 1 471 . 1 1 57 57 PRO HG2 H 1 1.957 0.017 . . . . . A 57 PRO HG2 . 19395 1 472 . 1 1 57 57 PRO HG3 H 1 2.058 0.007 . . . . . A 57 PRO HG3 . 19395 1 473 . 1 1 57 57 PRO HD2 H 1 3.554 0.005 . . . . . A 57 PRO HD2 . 19395 1 474 . 1 1 57 57 PRO HD3 H 1 3.792 0.009 . . . . . A 57 PRO HD3 . 19395 1 475 . 1 1 57 57 PRO CA C 13 65.833 0.061 . . . . . A 57 PRO CA . 19395 1 476 . 1 1 57 57 PRO CB C 13 31.390 0.058 . . . . . A 57 PRO CB . 19395 1 477 . 1 1 57 57 PRO CG C 13 28.486 0.049 . . . . . A 57 PRO CG . 19395 1 478 . 1 1 57 57 PRO CD C 13 50.349 0.047 . . . . . A 57 PRO CD . 19395 1 479 . 1 1 58 58 LEU H H 1 7.170 0.010 . . . . . A 58 LEU H . 19395 1 480 . 1 1 58 58 LEU HA H 1 4.054 0.017 . . . . . A 58 LEU HA . 19395 1 481 . 1 1 58 58 LEU HB2 H 1 2.086 0.011 . . . . . A 58 LEU HB2 . 19395 1 482 . 1 1 58 58 LEU HB3 H 1 1.559 0.023 . . . . . A 58 LEU HB3 . 19395 1 483 . 1 1 58 58 LEU HG H 1 1.693 0.005 . . . . . A 58 LEU HG . 19395 1 484 . 1 1 58 58 LEU HD11 H 1 0.980 0.013 . . . . . A 58 LEU HD11 . 19395 1 485 . 1 1 58 58 LEU HD12 H 1 0.980 0.013 . . . . . A 58 LEU HD12 . 19395 1 486 . 1 1 58 58 LEU HD13 H 1 0.980 0.013 . . . . . A 58 LEU HD13 . 19395 1 487 . 1 1 58 58 LEU HD21 H 1 1.114 0.007 . . . . . A 58 LEU HD21 . 19395 1 488 . 1 1 58 58 LEU HD22 H 1 1.114 0.007 . . . . . A 58 LEU HD22 . 19395 1 489 . 1 1 58 58 LEU HD23 H 1 1.114 0.007 . . . . . A 58 LEU HD23 . 19395 1 490 . 1 1 58 58 LEU CA C 13 59.142 0.097 . . . . . A 58 LEU CA . 19395 1 491 . 1 1 58 58 LEU CB C 13 40.354 0.038 . . . . . A 58 LEU CB . 19395 1 492 . 1 1 58 58 LEU CG C 13 29.682 0.042 . . . . . A 58 LEU CG . 19395 1 493 . 1 1 58 58 LEU CD1 C 13 25.828 0.375 . . . . . A 58 LEU CD1 . 19395 1 494 . 1 1 58 58 LEU N N 15 116.313 0.094 . . . . . A 58 LEU N . 19395 1 495 . 1 1 59 59 GLU H H 1 7.794 0.010 . . . . . A 59 GLU H . 19395 1 496 . 1 1 59 59 GLU HA H 1 4.391 0.008 . . . . . A 59 GLU HA . 19395 1 497 . 1 1 59 59 GLU HB2 H 1 2.243 0.012 . . . . . A 59 GLU HB2 . 19395 1 498 . 1 1 59 59 GLU HB3 H 1 2.035 0.017 . . . . . A 59 GLU HB3 . 19395 1 499 . 1 1 59 59 GLU HG2 H 1 2.410 0.010 . . . . . A 59 GLU HG2 . 19395 1 500 . 1 1 59 59 GLU HG3 H 1 2.410 0.010 . . . . . A 59 GLU HG3 . 19395 1 501 . 1 1 59 59 GLU CA C 13 59.104 0.064 . . . . . A 59 GLU CA . 19395 1 502 . 1 1 59 59 GLU CB C 13 29.326 0.067 . . . . . A 59 GLU CB . 19395 1 503 . 1 1 59 59 GLU CG C 13 36.715 0.012 . . . . . A 59 GLU CG . 19395 1 504 . 1 1 59 59 GLU N N 15 120.470 0.073 . . . . . A 59 GLU N . 19395 1 505 . 1 1 60 60 LYS H H 1 8.246 0.011 . . . . . A 60 LYS H . 19395 1 506 . 1 1 60 60 LYS HA H 1 4.108 0.010 . . . . . A 60 LYS HA . 19395 1 507 . 1 1 60 60 LYS HB2 H 1 1.892 0.009 . . . . . A 60 LYS HB2 . 19395 1 508 . 1 1 60 60 LYS HB3 H 1 1.892 0.009 . . . . . A 60 LYS HB3 . 19395 1 509 . 1 1 60 60 LYS HG2 H 1 1.579 0.015 . . . . . A 60 LYS HG2 . 19395 1 510 . 1 1 60 60 LYS HG3 H 1 1.506 0.007 . . . . . A 60 LYS HG3 . 19395 1 511 . 1 1 60 60 LYS HD2 H 1 1.666 0.021 . . . . . A 60 LYS HD2 . 19395 1 512 . 1 1 60 60 LYS HD3 H 1 1.666 0.021 . . . . . A 60 LYS HD3 . 19395 1 513 . 1 1 60 60 LYS HE2 H 1 2.950 0.010 . . . . . A 60 LYS HE2 . 19395 1 514 . 1 1 60 60 LYS HE3 H 1 2.950 0.010 . . . . . A 60 LYS HE3 . 19395 1 515 . 1 1 60 60 LYS CA C 13 58.555 0.170 . . . . . A 60 LYS CA . 19395 1 516 . 1 1 60 60 LYS CB C 13 32.063 0.043 . . . . . A 60 LYS CB . 19395 1 517 . 1 1 60 60 LYS CG C 13 25.116 0.063 . . . . . A 60 LYS CG . 19395 1 518 . 1 1 60 60 LYS CD C 13 29.111 0.006 . . . . . A 60 LYS CD . 19395 1 519 . 1 1 60 60 LYS CE C 13 42.105 0.009 . . . . . A 60 LYS CE . 19395 1 520 . 1 1 60 60 LYS N N 15 119.911 0.067 . . . . . A 60 LYS N . 19395 1 521 . 1 1 61 61 ASP H H 1 7.235 0.009 . . . . . A 61 ASP H . 19395 1 522 . 1 1 61 61 ASP HA H 1 4.970 0.010 . . . . . A 61 ASP HA . 19395 1 523 . 1 1 61 61 ASP HB2 H 1 2.915 0.007 . . . . . A 61 ASP HB2 . 19395 1 524 . 1 1 61 61 ASP HB3 H 1 2.465 0.008 . . . . . A 61 ASP HB3 . 19395 1 525 . 1 1 61 61 ASP CA C 13 53.779 0.072 . . . . . A 61 ASP CA . 19395 1 526 . 1 1 61 61 ASP CB C 13 41.887 0.042 . . . . . A 61 ASP CB . 19395 1 527 . 1 1 61 61 ASP N N 15 119.142 0.064 . . . . . A 61 ASP N . 19395 1 528 . 1 1 62 62 GLY H H 1 7.742 0.008 . . . . . A 62 GLY H . 19395 1 529 . 1 1 62 62 GLY HA2 H 1 3.753 0.013 . . . . . A 62 GLY HA2 . 19395 1 530 . 1 1 62 62 GLY HA3 H 1 4.102 0.012 . . . . . A 62 GLY HA3 . 19395 1 531 . 1 1 62 62 GLY CA C 13 46.042 0.026 . . . . . A 62 GLY CA . 19395 1 532 . 1 1 62 62 GLY N N 15 105.820 0.039 . . . . . A 62 GLY N . 19395 1 533 . 1 1 63 63 ILE H H 1 7.870 0.007 . . . . . A 63 ILE H . 19395 1 534 . 1 1 63 63 ILE HA H 1 4.338 0.015 . . . . . A 63 ILE HA . 19395 1 535 . 1 1 63 63 ILE HB H 1 1.575 0.007 . . . . . A 63 ILE HB . 19395 1 536 . 1 1 63 63 ILE HG12 H 1 1.336 0.016 . . . . . A 63 ILE HG12 . 19395 1 537 . 1 1 63 63 ILE HG13 H 1 1.013 0.014 . . . . . A 63 ILE HG13 . 19395 1 538 . 1 1 63 63 ILE HG21 H 1 0.611 0.011 . . . . . A 63 ILE HG21 . 19395 1 539 . 1 1 63 63 ILE HG22 H 1 0.611 0.011 . . . . . A 63 ILE HG22 . 19395 1 540 . 1 1 63 63 ILE HG23 H 1 0.611 0.011 . . . . . A 63 ILE HG23 . 19395 1 541 . 1 1 63 63 ILE HD11 H 1 0.779 0.011 . . . . . A 63 ILE HD11 . 19395 1 542 . 1 1 63 63 ILE HD12 H 1 0.779 0.011 . . . . . A 63 ILE HD12 . 19395 1 543 . 1 1 63 63 ILE HD13 H 1 0.779 0.011 . . . . . A 63 ILE HD13 . 19395 1 544 . 1 1 63 63 ILE CA C 13 59.530 0.078 . . . . . A 63 ILE CA . 19395 1 545 . 1 1 63 63 ILE CB C 13 38.518 0.037 . . . . . A 63 ILE CB . 19395 1 546 . 1 1 63 63 ILE CG1 C 13 27.761 0.050 . . . . . A 63 ILE CG1 . 19395 1 547 . 1 1 63 63 ILE CG2 C 13 17.985 0.034 . . . . . A 63 ILE CG2 . 19395 1 548 . 1 1 63 63 ILE CD1 C 13 13.551 0.092 . . . . . A 63 ILE CD1 . 19395 1 549 . 1 1 63 63 ILE N N 15 123.074 0.054 . . . . . A 63 ILE N . 19395 1 550 . 1 1 64 64 THR H H 1 8.200 0.022 . . . . . A 64 THR H . 19395 1 551 . 1 1 64 64 THR HA H 1 4.316 0.011 . . . . . A 64 THR HA . 19395 1 552 . 1 1 64 64 THR HB H 1 4.090 0.019 . . . . . A 64 THR HB . 19395 1 553 . 1 1 64 64 THR HG21 H 1 1.126 0.007 . . . . . A 64 THR HG21 . 19395 1 554 . 1 1 64 64 THR HG22 H 1 1.126 0.007 . . . . . A 64 THR HG22 . 19395 1 555 . 1 1 64 64 THR HG23 H 1 1.126 0.007 . . . . . A 64 THR HG23 . 19395 1 556 . 1 1 64 64 THR CA C 13 63.015 0.080 . . . . . A 64 THR CA . 19395 1 557 . 1 1 64 64 THR CB C 13 70.376 0.092 . . . . . A 64 THR CB . 19395 1 558 . 1 1 64 64 THR CG2 C 13 21.367 0.261 . . . . . A 64 THR CG2 . 19395 1 559 . 1 1 64 64 THR N N 15 123.510 0.087 . . . . . A 64 THR N . 19395 1 560 . 1 1 65 65 VAL H H 1 8.919 0.013 . . . . . A 65 VAL H . 19395 1 561 . 1 1 65 65 VAL HA H 1 5.048 0.007 . . . . . A 65 VAL HA . 19395 1 562 . 1 1 65 65 VAL HB H 1 1.884 0.011 . . . . . A 65 VAL HB . 19395 1 563 . 1 1 65 65 VAL HG11 H 1 0.754 0.013 . . . . . A 65 VAL HG11 . 19395 1 564 . 1 1 65 65 VAL HG12 H 1 0.754 0.013 . . . . . A 65 VAL HG12 . 19395 1 565 . 1 1 65 65 VAL HG13 H 1 0.754 0.013 . . . . . A 65 VAL HG13 . 19395 1 566 . 1 1 65 65 VAL HG21 H 1 0.987 0.010 . . . . . A 65 VAL HG21 . 19395 1 567 . 1 1 65 65 VAL HG22 H 1 0.987 0.010 . . . . . A 65 VAL HG22 . 19395 1 568 . 1 1 65 65 VAL HG23 H 1 0.987 0.010 . . . . . A 65 VAL HG23 . 19395 1 569 . 1 1 65 65 VAL CA C 13 61.047 0.065 . . . . . A 65 VAL CA . 19395 1 570 . 1 1 65 65 VAL CB C 13 33.117 0.097 . . . . . A 65 VAL CB . 19395 1 571 . 1 1 65 65 VAL CG1 C 13 20.697 0.016 . . . . . A 65 VAL CG1 . 19395 1 572 . 1 1 65 65 VAL CG2 C 13 22.461 0.030 . . . . . A 65 VAL CG2 . 19395 1 573 . 1 1 65 65 VAL N N 15 128.299 0.038 . . . . . A 65 VAL N . 19395 1 574 . 1 1 66 66 VAL H H 1 9.145 0.015 . . . . . A 66 VAL H . 19395 1 575 . 1 1 66 66 VAL HA H 1 3.927 0.010 . . . . . A 66 VAL HA . 19395 1 576 . 1 1 66 66 VAL HB H 1 1.269 0.006 . . . . . A 66 VAL HB . 19395 1 577 . 1 1 66 66 VAL HG11 H 1 -0.356 0.011 . . . . . A 66 VAL HG11 . 19395 1 578 . 1 1 66 66 VAL HG12 H 1 -0.356 0.011 . . . . . A 66 VAL HG12 . 19395 1 579 . 1 1 66 66 VAL HG13 H 1 -0.356 0.011 . . . . . A 66 VAL HG13 . 19395 1 580 . 1 1 66 66 VAL HG21 H 1 0.285 0.008 . . . . . A 66 VAL HG21 . 19395 1 581 . 1 1 66 66 VAL HG22 H 1 0.285 0.008 . . . . . A 66 VAL HG22 . 19395 1 582 . 1 1 66 66 VAL HG23 H 1 0.285 0.008 . . . . . A 66 VAL HG23 . 19395 1 583 . 1 1 66 66 VAL CA C 13 60.683 0.079 . . . . . A 66 VAL CA . 19395 1 584 . 1 1 66 66 VAL CB C 13 33.620 0.056 . . . . . A 66 VAL CB . 19395 1 585 . 1 1 66 66 VAL CG1 C 13 19.373 0.135 . . . . . A 66 VAL CG1 . 19395 1 586 . 1 1 66 66 VAL CG2 C 13 20.070 0.077 . . . . . A 66 VAL CG2 . 19395 1 587 . 1 1 66 66 VAL N N 15 129.962 0.085 . . . . . A 66 VAL N . 19395 1 588 . 1 1 67 67 ASP H H 1 8.099 0.025 . . . . . A 67 ASP H . 19395 1 589 . 1 1 67 67 ASP HA H 1 5.319 0.008 . . . . . A 67 ASP HA . 19395 1 590 . 1 1 67 67 ASP HB2 H 1 2.371 0.021 . . . . . A 67 ASP HB2 . 19395 1 591 . 1 1 67 67 ASP HB3 H 1 2.436 0.001 . . . . . A 67 ASP HB3 . 19395 1 592 . 1 1 67 67 ASP CA C 13 54.170 0.074 . . . . . A 67 ASP CA . 19395 1 593 . 1 1 67 67 ASP CB C 13 43.071 0.088 . . . . . A 67 ASP CB . 19395 1 594 . 1 1 67 67 ASP N N 15 126.437 0.117 . . . . . A 67 ASP N . 19395 1 595 . 1 1 68 68 TRP H H 1 8.305 0.011 . . . . . A 68 TRP H . 19395 1 596 . 1 1 68 68 TRP HA H 1 5.540 0.008 . . . . . A 68 TRP HA . 19395 1 597 . 1 1 68 68 TRP HB2 H 1 3.286 0.009 . . . . . A 68 TRP HB2 . 19395 1 598 . 1 1 68 68 TRP HB3 H 1 3.038 0.030 . . . . . A 68 TRP HB3 . 19395 1 599 . 1 1 68 68 TRP HE1 H 1 10.118 0.009 . . . . . A 68 TRP HE1 . 19395 1 600 . 1 1 68 68 TRP HZ2 H 1 7.419 0.042 . . . . . A 68 TRP HZ2 . 19395 1 601 . 1 1 68 68 TRP CA C 13 51.631 0.068 . . . . . A 68 TRP CA . 19395 1 602 . 1 1 68 68 TRP CB C 13 30.303 0.147 . . . . . A 68 TRP CB . 19395 1 603 . 1 1 68 68 TRP N N 15 125.863 0.051 . . . . . A 68 TRP N . 19395 1 604 . 1 1 68 68 TRP NE1 N 15 128.406 0.022 . . . . . A 68 TRP NE1 . 19395 1 605 . 1 1 69 69 PRO HA H 1 3.985 0.013 . . . . . A 69 PRO HA . 19395 1 606 . 1 1 69 69 PRO HB2 H 1 1.725 0.015 . . . . . A 69 PRO HB2 . 19395 1 607 . 1 1 69 69 PRO HB3 H 1 1.725 0.015 . . . . . A 69 PRO HB3 . 19395 1 608 . 1 1 69 69 PRO HG2 H 1 1.952 0.009 . . . . . A 69 PRO HG2 . 19395 1 609 . 1 1 69 69 PRO HG3 H 1 1.952 0.009 . . . . . A 69 PRO HG3 . 19395 1 610 . 1 1 69 69 PRO HD2 H 1 3.714 0.012 . . . . . A 69 PRO HD2 . 19395 1 611 . 1 1 69 69 PRO HD3 H 1 3.436 0.009 . . . . . A 69 PRO HD3 . 19395 1 612 . 1 1 69 69 PRO CA C 13 62.943 0.039 . . . . . A 69 PRO CA . 19395 1 613 . 1 1 69 69 PRO CB C 13 31.544 0.098 . . . . . A 69 PRO CB . 19395 1 614 . 1 1 69 69 PRO CG C 13 27.421 0.071 . . . . . A 69 PRO CG . 19395 1 615 . 1 1 69 69 PRO CD C 13 49.820 0.124 . . . . . A 69 PRO CD . 19395 1 616 . 1 1 70 70 PHE H H 1 7.237 0.013 . . . . . A 70 PHE H . 19395 1 617 . 1 1 70 70 PHE HA H 1 4.760 0.016 . . . . . A 70 PHE HA . 19395 1 618 . 1 1 70 70 PHE HB2 H 1 3.255 0.017 . . . . . A 70 PHE HB2 . 19395 1 619 . 1 1 70 70 PHE HB3 H 1 3.136 0.016 . . . . . A 70 PHE HB3 . 19395 1 620 . 1 1 70 70 PHE HE1 H 1 7.360 0.001 . . . . . A 70 PHE HE1 . 19395 1 621 . 1 1 70 70 PHE CA C 13 56.067 0.077 . . . . . A 70 PHE CA . 19395 1 622 . 1 1 70 70 PHE CB C 13 39.334 0.136 . . . . . A 70 PHE CB . 19395 1 623 . 1 1 70 70 PHE N N 15 113.153 0.082 . . . . . A 70 PHE N . 19395 1 624 . 1 1 71 71 ASP H H 1 8.514 0.016 . . . . . A 71 ASP H . 19395 1 625 . 1 1 71 71 ASP HA H 1 4.282 0.008 . . . . . A 71 ASP HA . 19395 1 626 . 1 1 71 71 ASP HB2 H 1 2.575 0.007 . . . . . A 71 ASP HB2 . 19395 1 627 . 1 1 71 71 ASP CA C 13 55.907 0.122 . . . . . A 71 ASP CA . 19395 1 628 . 1 1 71 71 ASP CB C 13 41.099 0.144 . . . . . A 71 ASP CB . 19395 1 629 . 1 1 71 71 ASP N N 15 120.632 0.065 . . . . . A 71 ASP N . 19395 1 630 . 1 1 73 73 GLY H H 1 8.510 0.007 . . . . . A 73 GLY H . 19395 1 631 . 1 1 74 74 ALA H H 1 7.833 0.011 . . . . . A 74 ALA H . 19395 1 632 . 1 1 74 74 ALA HA H 1 4.840 0.011 . . . . . A 74 ALA HA . 19395 1 633 . 1 1 74 74 ALA HB1 H 1 1.539 0.011 . . . . . A 74 ALA HB1 . 19395 1 634 . 1 1 74 74 ALA HB2 H 1 1.539 0.011 . . . . . A 74 ALA HB2 . 19395 1 635 . 1 1 74 74 ALA HB3 H 1 1.539 0.011 . . . . . A 74 ALA HB3 . 19395 1 636 . 1 1 74 74 ALA CA C 13 50.106 0.072 . . . . . A 74 ALA CA . 19395 1 637 . 1 1 74 74 ALA CB C 13 20.264 0.262 . . . . . A 74 ALA CB . 19395 1 638 . 1 1 74 74 ALA N N 15 123.138 0.054 . . . . . A 74 ALA N . 19395 1 639 . 1 1 75 75 PRO HG2 H 1 2.061 0.003 . . . . . A 75 PRO HG2 . 19395 1 640 . 1 1 75 75 PRO HG3 H 1 1.965 0.001 . . . . . A 75 PRO HG3 . 19395 1 641 . 1 1 75 75 PRO CB C 13 31.456 0.016 . . . . . A 75 PRO CB . 19395 1 642 . 1 1 75 75 PRO CG C 13 28.394 0.124 . . . . . A 75 PRO CG . 19395 1 643 . 1 1 75 75 PRO CD C 13 50.394 0.000 . . . . . A 75 PRO CD . 19395 1 644 . 1 1 78 78 GLY HA2 H 1 4.786 0.000 . . . . . A 78 GLY HA2 . 19395 1 645 . 1 1 78 78 GLY HA3 H 1 4.786 0.000 . . . . . A 78 GLY HA3 . 19395 1 646 . 1 1 79 79 LYS H H 1 8.425 0.038 . . . . . A 79 LYS H . 19395 1 647 . 1 1 79 79 LYS HA H 1 3.940 0.019 . . . . . A 79 LYS HA . 19395 1 648 . 1 1 79 79 LYS HB2 H 1 1.742 0.005 . . . . . A 79 LYS HB2 . 19395 1 649 . 1 1 79 79 LYS HB3 H 1 1.526 0.012 . . . . . A 79 LYS HB3 . 19395 1 650 . 1 1 79 79 LYS HG2 H 1 1.270 0.013 . . . . . A 79 LYS HG2 . 19395 1 651 . 1 1 79 79 LYS HG3 H 1 1.270 0.013 . . . . . A 79 LYS HG3 . 19395 1 652 . 1 1 79 79 LYS HE2 H 1 2.964 0.003 . . . . . A 79 LYS HE2 . 19395 1 653 . 1 1 79 79 LYS HE3 H 1 2.964 0.003 . . . . . A 79 LYS HE3 . 19395 1 654 . 1 1 79 79 LYS CA C 13 58.824 0.106 . . . . . A 79 LYS CA . 19395 1 655 . 1 1 79 79 LYS CB C 13 32.310 0.178 . . . . . A 79 LYS CB . 19395 1 656 . 1 1 79 79 LYS CG C 13 24.352 0.094 . . . . . A 79 LYS CG . 19395 1 657 . 1 1 79 79 LYS CE C 13 42.394 0.107 . . . . . A 79 LYS CE . 19395 1 658 . 1 1 79 79 LYS N N 15 119.944 0.044 . . . . . A 79 LYS N . 19395 1 659 . 1 1 80 80 VAL H H 1 6.338 0.019 . . . . . A 80 VAL H . 19395 1 660 . 1 1 80 80 VAL HA H 1 3.395 0.010 . . . . . A 80 VAL HA . 19395 1 661 . 1 1 80 80 VAL HB H 1 1.608 0.011 . . . . . A 80 VAL HB . 19395 1 662 . 1 1 80 80 VAL HG11 H 1 0.703 0.002 . . . . . A 80 VAL HG11 . 19395 1 663 . 1 1 80 80 VAL HG12 H 1 0.703 0.002 . . . . . A 80 VAL HG12 . 19395 1 664 . 1 1 80 80 VAL HG13 H 1 0.703 0.002 . . . . . A 80 VAL HG13 . 19395 1 665 . 1 1 80 80 VAL HG21 H 1 0.738 0.009 . . . . . A 80 VAL HG21 . 19395 1 666 . 1 1 80 80 VAL HG22 H 1 0.738 0.009 . . . . . A 80 VAL HG22 . 19395 1 667 . 1 1 80 80 VAL HG23 H 1 0.738 0.009 . . . . . A 80 VAL HG23 . 19395 1 668 . 1 1 80 80 VAL CA C 13 64.913 0.046 . . . . . A 80 VAL CA . 19395 1 669 . 1 1 80 80 VAL CB C 13 31.293 0.072 . . . . . A 80 VAL CB . 19395 1 670 . 1 1 80 80 VAL CG1 C 13 20.609 0.026 . . . . . A 80 VAL CG1 . 19395 1 671 . 1 1 80 80 VAL CG2 C 13 22.385 0.012 . . . . . A 80 VAL CG2 . 19395 1 672 . 1 1 80 80 VAL N N 15 116.231 0.076 . . . . . A 80 VAL N . 19395 1 673 . 1 1 81 81 VAL H H 1 7.362 0.010 . . . . . A 81 VAL H . 19395 1 674 . 1 1 81 81 VAL HA H 1 3.185 0.010 . . . . . A 81 VAL HA . 19395 1 675 . 1 1 81 81 VAL HB H 1 2.177 0.021 . . . . . A 81 VAL HB . 19395 1 676 . 1 1 81 81 VAL HG11 H 1 0.816 0.007 . . . . . A 81 VAL HG11 . 19395 1 677 . 1 1 81 81 VAL HG12 H 1 0.816 0.007 . . . . . A 81 VAL HG12 . 19395 1 678 . 1 1 81 81 VAL HG13 H 1 0.816 0.007 . . . . . A 81 VAL HG13 . 19395 1 679 . 1 1 81 81 VAL HG21 H 1 1.078 0.010 . . . . . A 81 VAL HG21 . 19395 1 680 . 1 1 81 81 VAL HG22 H 1 1.078 0.010 . . . . . A 81 VAL HG22 . 19395 1 681 . 1 1 81 81 VAL HG23 H 1 1.078 0.010 . . . . . A 81 VAL HG23 . 19395 1 682 . 1 1 81 81 VAL CA C 13 68.624 0.050 . . . . . A 81 VAL CA . 19395 1 683 . 1 1 81 81 VAL CB C 13 31.645 0.140 . . . . . A 81 VAL CB . 19395 1 684 . 1 1 81 81 VAL CG1 C 13 23.587 0.117 . . . . . A 81 VAL CG1 . 19395 1 685 . 1 1 81 81 VAL CG2 C 13 22.093 0.251 . . . . . A 81 VAL CG2 . 19395 1 686 . 1 1 81 81 VAL N N 15 118.082 0.045 . . . . . A 81 VAL N . 19395 1 687 . 1 1 82 82 GLU H H 1 7.878 0.009 . . . . . A 82 GLU H . 19395 1 688 . 1 1 82 82 GLU HA H 1 3.936 0.014 . . . . . A 82 GLU HA . 19395 1 689 . 1 1 82 82 GLU HB2 H 1 2.006 0.007 . . . . . A 82 GLU HB2 . 19395 1 690 . 1 1 82 82 GLU HB3 H 1 2.006 0.007 . . . . . A 82 GLU HB3 . 19395 1 691 . 1 1 82 82 GLU HG2 H 1 2.284 0.011 . . . . . A 82 GLU HG2 . 19395 1 692 . 1 1 82 82 GLU HG3 H 1 2.284 0.011 . . . . . A 82 GLU HG3 . 19395 1 693 . 1 1 82 82 GLU CA C 13 59.494 0.110 . . . . . A 82 GLU CA . 19395 1 694 . 1 1 82 82 GLU CB C 13 29.451 0.046 . . . . . A 82 GLU CB . 19395 1 695 . 1 1 82 82 GLU CG C 13 36.025 0.159 . . . . . A 82 GLU CG . 19395 1 696 . 1 1 82 82 GLU N N 15 117.196 0.028 . . . . . A 82 GLU N . 19395 1 697 . 1 1 83 83 ASP H H 1 8.156 0.013 . . . . . A 83 ASP H . 19395 1 698 . 1 1 83 83 ASP HA H 1 4.239 0.007 . . . . . A 83 ASP HA . 19395 1 699 . 1 1 83 83 ASP HB2 H 1 1.954 0.016 . . . . . A 83 ASP HB2 . 19395 1 700 . 1 1 83 83 ASP HB3 H 1 1.715 0.014 . . . . . A 83 ASP HB3 . 19395 1 701 . 1 1 83 83 ASP CA C 13 57.279 0.141 . . . . . A 83 ASP CA . 19395 1 702 . 1 1 83 83 ASP CB C 13 38.149 0.073 . . . . . A 83 ASP CB . 19395 1 703 . 1 1 83 83 ASP N N 15 121.828 0.080 . . . . . A 83 ASP N . 19395 1 704 . 1 1 84 84 TRP H H 1 8.939 0.020 . . . . . A 84 TRP H . 19395 1 705 . 1 1 84 84 TRP HA H 1 4.924 0.010 . . . . . A 84 TRP HA . 19395 1 706 . 1 1 84 84 TRP HB2 H 1 3.646 0.011 . . . . . A 84 TRP HB2 . 19395 1 707 . 1 1 84 84 TRP HB3 H 1 3.334 0.009 . . . . . A 84 TRP HB3 . 19395 1 708 . 1 1 84 84 TRP HE1 H 1 9.135 0.006 . . . . . A 84 TRP HE1 . 19395 1 709 . 1 1 84 84 TRP HE3 H 1 6.852 0.011 . . . . . A 84 TRP HE3 . 19395 1 710 . 1 1 84 84 TRP CA C 13 60.022 0.064 . . . . . A 84 TRP CA . 19395 1 711 . 1 1 84 84 TRP CB C 13 29.810 0.093 . . . . . A 84 TRP CB . 19395 1 712 . 1 1 84 84 TRP N N 15 124.374 0.070 . . . . . A 84 TRP N . 19395 1 713 . 1 1 84 84 TRP NE1 N 15 125.277 0.021 . . . . . A 84 TRP NE1 . 19395 1 714 . 1 1 85 85 LEU H H 1 8.723 0.017 . . . . . A 85 LEU H . 19395 1 715 . 1 1 85 85 LEU HA H 1 3.760 0.012 . . . . . A 85 LEU HA . 19395 1 716 . 1 1 85 85 LEU HB3 H 1 1.177 0.011 . . . . . A 85 LEU HB3 . 19395 1 717 . 1 1 85 85 LEU HG H 1 0.949 0.014 . . . . . A 85 LEU HG . 19395 1 718 . 1 1 85 85 LEU HD11 H 1 0.787 0.010 . . . . . A 85 LEU HD11 . 19395 1 719 . 1 1 85 85 LEU HD12 H 1 0.787 0.010 . . . . . A 85 LEU HD12 . 19395 1 720 . 1 1 85 85 LEU HD13 H 1 0.787 0.010 . . . . . A 85 LEU HD13 . 19395 1 721 . 1 1 85 85 LEU CA C 13 57.998 0.193 . . . . . A 85 LEU CA . 19395 1 722 . 1 1 85 85 LEU CB C 13 41.329 0.071 . . . . . A 85 LEU CB . 19395 1 723 . 1 1 85 85 LEU CG C 13 27.089 0.050 . . . . . A 85 LEU CG . 19395 1 724 . 1 1 85 85 LEU CD1 C 13 22.043 0.040 . . . . . A 85 LEU CD1 . 19395 1 725 . 1 1 85 85 LEU N N 15 117.918 0.078 . . . . . A 85 LEU N . 19395 1 726 . 1 1 86 86 SER H H 1 8.067 0.017 . . . . . A 86 SER H . 19395 1 727 . 1 1 86 86 SER HA H 1 4.187 0.020 . . . . . A 86 SER HA . 19395 1 728 . 1 1 86 86 SER HB2 H 1 3.970 0.014 . . . . . A 86 SER HB2 . 19395 1 729 . 1 1 86 86 SER HB3 H 1 4.100 0.007 . . . . . A 86 SER HB3 . 19395 1 730 . 1 1 86 86 SER CA C 13 61.997 0.112 . . . . . A 86 SER CA . 19395 1 731 . 1 1 86 86 SER CB C 13 62.984 0.032 . . . . . A 86 SER CB . 19395 1 732 . 1 1 86 86 SER N N 15 114.182 0.087 . . . . . A 86 SER N . 19395 1 733 . 1 1 87 87 LEU H H 1 8.300 0.012 . . . . . A 87 LEU H . 19395 1 734 . 1 1 87 87 LEU HA H 1 4.210 0.006 . . . . . A 87 LEU HA . 19395 1 735 . 1 1 87 87 LEU HB2 H 1 2.259 0.005 . . . . . A 87 LEU HB2 . 19395 1 736 . 1 1 87 87 LEU HB3 H 1 2.139 0.013 . . . . . A 87 LEU HB3 . 19395 1 737 . 1 1 87 87 LEU HG H 1 1.489 0.009 . . . . . A 87 LEU HG . 19395 1 738 . 1 1 87 87 LEU HD11 H 1 0.979 0.007 . . . . . A 87 LEU HD11 . 19395 1 739 . 1 1 87 87 LEU HD12 H 1 0.979 0.007 . . . . . A 87 LEU HD12 . 19395 1 740 . 1 1 87 87 LEU HD13 H 1 0.979 0.007 . . . . . A 87 LEU HD13 . 19395 1 741 . 1 1 87 87 LEU HD21 H 1 0.841 0.009 . . . . . A 87 LEU HD21 . 19395 1 742 . 1 1 87 87 LEU HD22 H 1 0.841 0.009 . . . . . A 87 LEU HD22 . 19395 1 743 . 1 1 87 87 LEU HD23 H 1 0.841 0.009 . . . . . A 87 LEU HD23 . 19395 1 744 . 1 1 87 87 LEU CA C 13 58.937 0.066 . . . . . A 87 LEU CA . 19395 1 745 . 1 1 87 87 LEU CB C 13 42.579 0.107 . . . . . A 87 LEU CB . 19395 1 746 . 1 1 87 87 LEU CG C 13 26.586 0.064 . . . . . A 87 LEU CG . 19395 1 747 . 1 1 87 87 LEU CD1 C 13 25.696 0.047 . . . . . A 87 LEU CD1 . 19395 1 748 . 1 1 87 87 LEU N N 15 125.441 0.088 . . . . . A 87 LEU N . 19395 1 749 . 1 1 88 88 VAL H H 1 8.468 0.028 . . . . . A 88 VAL H . 19395 1 750 . 1 1 88 88 VAL HA H 1 3.066 0.006 . . . . . A 88 VAL HA . 19395 1 751 . 1 1 88 88 VAL HB H 1 1.879 0.018 . . . . . A 88 VAL HB . 19395 1 752 . 1 1 88 88 VAL HG11 H 1 0.640 0.014 . . . . . A 88 VAL HG11 . 19395 1 753 . 1 1 88 88 VAL HG12 H 1 0.640 0.014 . . . . . A 88 VAL HG12 . 19395 1 754 . 1 1 88 88 VAL HG13 H 1 0.640 0.014 . . . . . A 88 VAL HG13 . 19395 1 755 . 1 1 88 88 VAL HG21 H 1 0.347 0.010 . . . . . A 88 VAL HG21 . 19395 1 756 . 1 1 88 88 VAL HG22 H 1 0.347 0.010 . . . . . A 88 VAL HG22 . 19395 1 757 . 1 1 88 88 VAL HG23 H 1 0.347 0.010 . . . . . A 88 VAL HG23 . 19395 1 758 . 1 1 88 88 VAL CA C 13 66.385 0.076 . . . . . A 88 VAL CA . 19395 1 759 . 1 1 88 88 VAL CB C 13 30.764 0.088 . . . . . A 88 VAL CB . 19395 1 760 . 1 1 88 88 VAL CG1 C 13 22.469 0.051 . . . . . A 88 VAL CG1 . 19395 1 761 . 1 1 88 88 VAL CG2 C 13 21.150 0.034 . . . . . A 88 VAL CG2 . 19395 1 762 . 1 1 88 88 VAL N N 15 116.784 0.072 . . . . . A 88 VAL N . 19395 1 763 . 1 1 89 89 LYS H H 1 7.652 0.020 . . . . . A 89 LYS H . 19395 1 764 . 1 1 89 89 LYS HA H 1 4.025 0.027 . . . . . A 89 LYS HA . 19395 1 765 . 1 1 89 89 LYS HB2 H 1 1.949 0.038 . . . . . A 89 LYS HB2 . 19395 1 766 . 1 1 89 89 LYS HG2 H 1 1.497 0.009 . . . . . A 89 LYS HG2 . 19395 1 767 . 1 1 89 89 LYS HG3 H 1 1.497 0.009 . . . . . A 89 LYS HG3 . 19395 1 768 . 1 1 89 89 LYS HD2 H 1 1.760 0.006 . . . . . A 89 LYS HD2 . 19395 1 769 . 1 1 89 89 LYS HD3 H 1 1.760 0.006 . . . . . A 89 LYS HD3 . 19395 1 770 . 1 1 89 89 LYS HE2 H 1 3.023 0.017 . . . . . A 89 LYS HE2 . 19395 1 771 . 1 1 89 89 LYS HE3 H 1 3.023 0.017 . . . . . A 89 LYS HE3 . 19395 1 772 . 1 1 89 89 LYS CA C 13 59.476 0.070 . . . . . A 89 LYS CA . 19395 1 773 . 1 1 89 89 LYS CB C 13 32.856 0.072 . . . . . A 89 LYS CB . 19395 1 774 . 1 1 89 89 LYS CG C 13 25.170 0.119 . . . . . A 89 LYS CG . 19395 1 775 . 1 1 89 89 LYS CD C 13 29.294 0.024 . . . . . A 89 LYS CD . 19395 1 776 . 1 1 89 89 LYS CE C 13 42.162 0.030 . . . . . A 89 LYS CE . 19395 1 777 . 1 1 89 89 LYS N N 15 118.569 0.061 . . . . . A 89 LYS N . 19395 1 778 . 1 1 90 90 ALA H H 1 7.616 0.015 . . . . . A 90 ALA H . 19395 1 779 . 1 1 90 90 ALA HA H 1 4.151 0.013 . . . . . A 90 ALA HA . 19395 1 780 . 1 1 90 90 ALA HB1 H 1 1.493 0.010 . . . . . A 90 ALA HB1 . 19395 1 781 . 1 1 90 90 ALA HB2 H 1 1.493 0.010 . . . . . A 90 ALA HB2 . 19395 1 782 . 1 1 90 90 ALA HB3 H 1 1.493 0.010 . . . . . A 90 ALA HB3 . 19395 1 783 . 1 1 90 90 ALA CA C 13 55.045 0.053 . . . . . A 90 ALA CA . 19395 1 784 . 1 1 90 90 ALA CB C 13 18.454 0.100 . . . . . A 90 ALA CB . 19395 1 785 . 1 1 90 90 ALA N N 15 119.043 0.082 . . . . . A 90 ALA N . 19395 1 786 . 1 1 91 91 LYS H H 1 8.658 0.029 . . . . . A 91 LYS H . 19395 1 787 . 1 1 91 91 LYS HA H 1 3.937 0.012 . . . . . A 91 LYS HA . 19395 1 788 . 1 1 91 91 LYS HB3 H 1 1.297 0.014 . . . . . A 91 LYS HB3 . 19395 1 789 . 1 1 91 91 LYS HG2 H 1 1.020 0.014 . . . . . A 91 LYS HG2 . 19395 1 790 . 1 1 91 91 LYS HG3 H 1 1.020 0.014 . . . . . A 91 LYS HG3 . 19395 1 791 . 1 1 91 91 LYS HD2 H 1 1.504 0.009 . . . . . A 91 LYS HD2 . 19395 1 792 . 1 1 91 91 LYS HD3 H 1 1.504 0.009 . . . . . A 91 LYS HD3 . 19395 1 793 . 1 1 91 91 LYS HE2 H 1 2.758 0.025 . . . . . A 91 LYS HE2 . 19395 1 794 . 1 1 91 91 LYS HE3 H 1 2.758 0.025 . . . . . A 91 LYS HE3 . 19395 1 795 . 1 1 91 91 LYS CA C 13 57.754 0.090 . . . . . A 91 LYS CA . 19395 1 796 . 1 1 91 91 LYS CB C 13 30.163 0.097 . . . . . A 91 LYS CB . 19395 1 797 . 1 1 91 91 LYS CG C 13 23.699 0.045 . . . . . A 91 LYS CG . 19395 1 798 . 1 1 91 91 LYS CD C 13 27.217 0.078 . . . . . A 91 LYS CD . 19395 1 799 . 1 1 91 91 LYS CE C 13 42.103 0.082 . . . . . A 91 LYS CE . 19395 1 800 . 1 1 91 91 LYS N N 15 117.654 0.093 . . . . . A 91 LYS N . 19395 1 801 . 1 1 92 92 PHE H H 1 7.472 0.012 . . . . . A 92 PHE H . 19395 1 802 . 1 1 92 92 PHE HA H 1 4.619 0.010 . . . . . A 92 PHE HA . 19395 1 803 . 1 1 92 92 PHE HB2 H 1 3.036 0.008 . . . . . A 92 PHE HB2 . 19395 1 804 . 1 1 92 92 PHE HB3 H 1 3.358 0.009 . . . . . A 92 PHE HB3 . 19395 1 805 . 1 1 92 92 PHE HD2 H 1 6.754 0.000 . . . . . A 92 PHE HD2 . 19395 1 806 . 1 1 92 92 PHE HE2 H 1 7.194 0.001 . . . . . A 92 PHE HE2 . 19395 1 807 . 1 1 92 92 PHE CA C 13 58.595 0.062 . . . . . A 92 PHE CA . 19395 1 808 . 1 1 92 92 PHE CB C 13 37.684 0.036 . . . . . A 92 PHE CB . 19395 1 809 . 1 1 92 92 PHE N N 15 113.471 0.058 . . . . . A 92 PHE N . 19395 1 810 . 1 1 93 93 CYS H H 1 7.562 0.015 . . . . . A 93 CYS H . 19395 1 811 . 1 1 93 93 CYS HA H 1 4.363 0.009 . . . . . A 93 CYS HA . 19395 1 812 . 1 1 93 93 CYS HB2 H 1 3.053 0.008 . . . . . A 93 CYS HB2 . 19395 1 813 . 1 1 93 93 CYS HB3 H 1 3.053 0.008 . . . . . A 93 CYS HB3 . 19395 1 814 . 1 1 93 93 CYS CA C 13 61.964 0.098 . . . . . A 93 CYS CA . 19395 1 815 . 1 1 93 93 CYS CB C 13 27.478 0.064 . . . . . A 93 CYS CB . 19395 1 816 . 1 1 93 93 CYS N N 15 117.138 0.271 . . . . . A 93 CYS N . 19395 1 817 . 1 1 94 94 GLU H H 1 8.236 0.019 . . . . . A 94 GLU H . 19395 1 818 . 1 1 94 94 GLU HA H 1 4.127 0.007 . . . . . A 94 GLU HA . 19395 1 819 . 1 1 94 94 GLU HB2 H 1 2.045 0.005 . . . . . A 94 GLU HB2 . 19395 1 820 . 1 1 94 94 GLU HB3 H 1 2.071 0.010 . . . . . A 94 GLU HB3 . 19395 1 821 . 1 1 94 94 GLU HG2 H 1 2.346 0.009 . . . . . A 94 GLU HG2 . 19395 1 822 . 1 1 94 94 GLU HG3 H 1 2.384 0.007 . . . . . A 94 GLU HG3 . 19395 1 823 . 1 1 94 94 GLU CA C 13 58.041 0.074 . . . . . A 94 GLU CA . 19395 1 824 . 1 1 94 94 GLU CB C 13 30.073 0.066 . . . . . A 94 GLU CB . 19395 1 825 . 1 1 94 94 GLU CG C 13 36.166 0.060 . . . . . A 94 GLU CG . 19395 1 826 . 1 1 94 94 GLU N N 15 118.594 0.107 . . . . . A 94 GLU N . 19395 1 827 . 1 1 95 95 ALA H H 1 7.898 0.011 . . . . . A 95 ALA H . 19395 1 828 . 1 1 95 95 ALA HA H 1 4.877 0.006 . . . . . A 95 ALA HA . 19395 1 829 . 1 1 95 95 ALA HB1 H 1 1.311 0.007 . . . . . A 95 ALA HB1 . 19395 1 830 . 1 1 95 95 ALA HB2 H 1 1.311 0.007 . . . . . A 95 ALA HB2 . 19395 1 831 . 1 1 95 95 ALA HB3 H 1 1.311 0.007 . . . . . A 95 ALA HB3 . 19395 1 832 . 1 1 95 95 ALA CA C 13 49.369 0.066 . . . . . A 95 ALA CA . 19395 1 833 . 1 1 95 95 ALA CB C 13 18.124 0.054 . . . . . A 95 ALA CB . 19395 1 834 . 1 1 95 95 ALA N N 15 121.081 0.027 . . . . . A 95 ALA N . 19395 1 835 . 1 1 96 96 PRO HA H 1 4.823 0.044 . . . . . A 96 PRO HA . 19395 1 836 . 1 1 96 96 PRO HB2 H 1 1.955 0.015 . . . . . A 96 PRO HB2 . 19395 1 837 . 1 1 96 96 PRO HB3 H 1 2.391 0.005 . . . . . A 96 PRO HB3 . 19395 1 838 . 1 1 96 96 PRO HG2 H 1 2.122 0.004 . . . . . A 96 PRO HG2 . 19395 1 839 . 1 1 96 96 PRO HG3 H 1 2.081 0.012 . . . . . A 96 PRO HG3 . 19395 1 840 . 1 1 96 96 PRO HD2 H 1 3.573 0.008 . . . . . A 96 PRO HD2 . 19395 1 841 . 1 1 96 96 PRO HD3 H 1 3.475 0.025 . . . . . A 96 PRO HD3 . 19395 1 842 . 1 1 96 96 PRO CA C 13 63.967 0.026 . . . . . A 96 PRO CA . 19395 1 843 . 1 1 96 96 PRO CB C 13 31.556 0.052 . . . . . A 96 PRO CB . 19395 1 844 . 1 1 96 96 PRO CG C 13 27.765 0.078 . . . . . A 96 PRO CG . 19395 1 845 . 1 1 96 96 PRO CD C 13 50.255 0.044 . . . . . A 96 PRO CD . 19395 1 846 . 1 1 97 97 GLY H H 1 9.198 0.022 . . . . . A 97 GLY H . 19395 1 847 . 1 1 97 97 GLY HA2 H 1 3.810 0.017 . . . . . A 97 GLY HA2 . 19395 1 848 . 1 1 97 97 GLY HA3 H 1 4.292 0.014 . . . . . A 97 GLY HA3 . 19395 1 849 . 1 1 97 97 GLY CA C 13 45.699 0.056 . . . . . A 97 GLY CA . 19395 1 850 . 1 1 97 97 GLY N N 15 113.478 0.108 . . . . . A 97 GLY N . 19395 1 851 . 1 1 98 98 SER H H 1 8.066 0.013 . . . . . A 98 SER H . 19395 1 852 . 1 1 98 98 SER HA H 1 4.560 0.011 . . . . . A 98 SER HA . 19395 1 853 . 1 1 98 98 SER HB2 H 1 4.078 0.033 . . . . . A 98 SER HB2 . 19395 1 854 . 1 1 98 98 SER HB3 H 1 4.078 0.033 . . . . . A 98 SER HB3 . 19395 1 855 . 1 1 98 98 SER CA C 13 58.923 0.099 . . . . . A 98 SER CA . 19395 1 856 . 1 1 98 98 SER CB C 13 64.427 0.074 . . . . . A 98 SER CB . 19395 1 857 . 1 1 98 98 SER N N 15 115.643 0.088 . . . . . A 98 SER N . 19395 1 858 . 1 1 99 99 CYS H H 1 7.532 0.019 . . . . . A 99 CYS H . 19395 1 859 . 1 1 99 99 CYS HA H 1 5.397 0.008 . . . . . A 99 CYS HA . 19395 1 860 . 1 1 99 99 CYS HB2 H 1 2.679 0.010 . . . . . A 99 CYS HB2 . 19395 1 861 . 1 1 99 99 CYS HB3 H 1 2.370 0.008 . . . . . A 99 CYS HB3 . 19395 1 862 . 1 1 99 99 CYS CA C 13 55.787 0.064 . . . . . A 99 CYS CA . 19395 1 863 . 1 1 99 99 CYS CB C 13 29.985 0.074 . . . . . A 99 CYS CB . 19395 1 864 . 1 1 99 99 CYS N N 15 115.484 0.083 . . . . . A 99 CYS N . 19395 1 865 . 1 1 100 100 VAL H H 1 8.392 0.024 . . . . . A 100 VAL H . 19395 1 866 . 1 1 100 100 VAL HA H 1 4.308 0.044 . . . . . A 100 VAL HA . 19395 1 867 . 1 1 100 100 VAL HB H 1 2.139 0.036 . . . . . A 100 VAL HB . 19395 1 868 . 1 1 100 100 VAL HG11 H 1 0.860 0.021 . . . . . A 100 VAL HG11 . 19395 1 869 . 1 1 100 100 VAL HG12 H 1 0.860 0.021 . . . . . A 100 VAL HG12 . 19395 1 870 . 1 1 100 100 VAL HG13 H 1 0.860 0.021 . . . . . A 100 VAL HG13 . 19395 1 871 . 1 1 100 100 VAL CA C 13 61.631 0.296 . . . . . A 100 VAL CA . 19395 1 872 . 1 1 100 100 VAL CB C 13 34.384 0.069 . . . . . A 100 VAL CB . 19395 1 873 . 1 1 100 100 VAL CG1 C 13 21.375 0.113 . . . . . A 100 VAL CG1 . 19395 1 874 . 1 1 100 100 VAL N N 15 128.065 0.104 . . . . . A 100 VAL N . 19395 1 875 . 1 1 101 101 ALA H H 1 8.882 0.019 . . . . . A 101 ALA H . 19395 1 876 . 1 1 101 101 ALA HA H 1 5.760 0.008 . . . . . A 101 ALA HA . 19395 1 877 . 1 1 101 101 ALA HB1 H 1 1.417 0.008 . . . . . A 101 ALA HB1 . 19395 1 878 . 1 1 101 101 ALA HB2 H 1 1.417 0.008 . . . . . A 101 ALA HB2 . 19395 1 879 . 1 1 101 101 ALA HB3 H 1 1.417 0.008 . . . . . A 101 ALA HB3 . 19395 1 880 . 1 1 101 101 ALA CA C 13 50.101 0.041 . . . . . A 101 ALA CA . 19395 1 881 . 1 1 101 101 ALA CB C 13 21.118 0.066 . . . . . A 101 ALA CB . 19395 1 882 . 1 1 101 101 ALA N N 15 130.346 0.079 . . . . . A 101 ALA N . 19395 1 883 . 1 1 102 102 VAL H H 1 9.359 0.020 . . . . . A 102 VAL H . 19395 1 884 . 1 1 102 102 VAL HA H 1 5.623 0.032 . . . . . A 102 VAL HA . 19395 1 885 . 1 1 102 102 VAL HB H 1 2.061 0.016 . . . . . A 102 VAL HB . 19395 1 886 . 1 1 102 102 VAL HG11 H 1 0.864 0.018 . . . . . A 102 VAL HG11 . 19395 1 887 . 1 1 102 102 VAL HG12 H 1 0.864 0.018 . . . . . A 102 VAL HG12 . 19395 1 888 . 1 1 102 102 VAL HG13 H 1 0.864 0.018 . . . . . A 102 VAL HG13 . 19395 1 889 . 1 1 102 102 VAL CA C 13 58.795 0.043 . . . . . A 102 VAL CA . 19395 1 890 . 1 1 102 102 VAL CB C 13 35.140 0.172 . . . . . A 102 VAL CB . 19395 1 891 . 1 1 102 102 VAL CG1 C 13 21.166 0.082 . . . . . A 102 VAL CG1 . 19395 1 892 . 1 1 102 102 VAL CG2 C 13 19.963 0.025 . . . . . A 102 VAL CG2 . 19395 1 893 . 1 1 102 102 VAL N N 15 120.866 0.185 . . . . . A 102 VAL N . 19395 1 894 . 1 1 103 103 HIS H H 1 8.749 0.016 . . . . . A 103 HIS H . 19395 1 895 . 1 1 103 103 HIS HA H 1 4.783 0.016 . . . . . A 103 HIS HA . 19395 1 896 . 1 1 103 103 HIS HB2 H 1 3.188 0.012 . . . . . A 103 HIS HB2 . 19395 1 897 . 1 1 103 103 HIS HB3 H 1 2.985 0.015 . . . . . A 103 HIS HB3 . 19395 1 898 . 1 1 103 103 HIS CA C 13 55.292 0.091 . . . . . A 103 HIS CA . 19395 1 899 . 1 1 103 103 HIS CB C 13 33.032 0.061 . . . . . A 103 HIS CB . 19395 1 900 . 1 1 103 103 HIS N N 15 120.019 0.059 . . . . . A 103 HIS N . 19395 1 901 . 1 1 104 104 CYS H H 1 8.428 0.017 . . . . . A 104 CYS H . 19395 1 902 . 1 1 104 104 CYS HA H 1 4.697 0.009 . . . . . A 104 CYS HA . 19395 1 903 . 1 1 104 104 CYS HB2 H 1 3.400 0.019 . . . . . A 104 CYS HB2 . 19395 1 904 . 1 1 104 104 CYS HB3 H 1 3.027 0.006 . . . . . A 104 CYS HB3 . 19395 1 905 . 1 1 104 104 CYS CA C 13 56.265 0.067 . . . . . A 104 CYS CA . 19395 1 906 . 1 1 104 104 CYS CB C 13 33.179 0.095 . . . . . A 104 CYS CB . 19395 1 907 . 1 1 104 104 CYS N N 15 118.175 0.022 . . . . . A 104 CYS N . 19395 1 908 . 1 1 105 105 VAL H H 1 8.422 0.013 . . . . . A 105 VAL H . 19395 1 909 . 1 1 105 105 VAL HA H 1 4.219 0.011 . . . . . A 105 VAL HA . 19395 1 910 . 1 1 105 105 VAL HB H 1 1.956 0.010 . . . . . A 105 VAL HB . 19395 1 911 . 1 1 105 105 VAL HG11 H 1 1.042 0.014 . . . . . A 105 VAL HG11 . 19395 1 912 . 1 1 105 105 VAL HG12 H 1 1.042 0.014 . . . . . A 105 VAL HG12 . 19395 1 913 . 1 1 105 105 VAL HG13 H 1 1.042 0.014 . . . . . A 105 VAL HG13 . 19395 1 914 . 1 1 105 105 VAL CA C 13 66.483 0.070 . . . . . A 105 VAL CA . 19395 1 915 . 1 1 105 105 VAL CB C 13 32.383 0.221 . . . . . A 105 VAL CB . 19395 1 916 . 1 1 105 105 VAL CG1 C 13 22.174 0.229 . . . . . A 105 VAL CG1 . 19395 1 917 . 1 1 105 105 VAL CG2 C 13 21.198 0.099 . . . . . A 105 VAL CG2 . 19395 1 918 . 1 1 105 105 VAL N N 15 125.962 0.077 . . . . . A 105 VAL N . 19395 1 919 . 1 1 106 106 ALA H H 1 9.997 0.017 . . . . . A 106 ALA H . 19395 1 920 . 1 1 106 106 ALA HA H 1 4.695 0.035 . . . . . A 106 ALA HA . 19395 1 921 . 1 1 106 106 ALA HB1 H 1 1.941 0.008 . . . . . A 106 ALA HB1 . 19395 1 922 . 1 1 106 106 ALA HB2 H 1 1.941 0.008 . . . . . A 106 ALA HB2 . 19395 1 923 . 1 1 106 106 ALA HB3 H 1 1.941 0.008 . . . . . A 106 ALA HB3 . 19395 1 924 . 1 1 106 106 ALA CA C 13 52.862 0.046 . . . . . A 106 ALA CA . 19395 1 925 . 1 1 106 106 ALA CB C 13 20.123 0.027 . . . . . A 106 ALA CB . 19395 1 926 . 1 1 106 106 ALA N N 15 123.180 0.082 . . . . . A 106 ALA N . 19395 1 927 . 1 1 107 107 GLY H H 1 8.019 0.012 . . . . . A 107 GLY H . 19395 1 928 . 1 1 107 107 GLY HA2 H 1 3.883 0.015 . . . . . A 107 GLY HA2 . 19395 1 929 . 1 1 107 107 GLY HA3 H 1 3.670 0.013 . . . . . A 107 GLY HA3 . 19395 1 930 . 1 1 107 107 GLY CA C 13 46.619 0.079 . . . . . A 107 GLY CA . 19395 1 931 . 1 1 107 107 GLY N N 15 109.076 0.095 . . . . . A 107 GLY N . 19395 1 932 . 1 1 108 108 LEU H H 1 7.598 0.011 . . . . . A 108 LEU H . 19395 1 933 . 1 1 108 108 LEU HA H 1 4.464 0.026 . . . . . A 108 LEU HA . 19395 1 934 . 1 1 108 108 LEU HB2 H 1 1.377 0.010 . . . . . A 108 LEU HB2 . 19395 1 935 . 1 1 108 108 LEU HB3 H 1 1.377 0.010 . . . . . A 108 LEU HB3 . 19395 1 936 . 1 1 108 108 LEU HG H 1 0.822 0.013 . . . . . A 108 LEU HG . 19395 1 937 . 1 1 108 108 LEU HD11 H 1 0.657 0.018 . . . . . A 108 LEU HD11 . 19395 1 938 . 1 1 108 108 LEU HD12 H 1 0.657 0.018 . . . . . A 108 LEU HD12 . 19395 1 939 . 1 1 108 108 LEU HD13 H 1 0.657 0.018 . . . . . A 108 LEU HD13 . 19395 1 940 . 1 1 108 108 LEU CA C 13 55.782 0.068 . . . . . A 108 LEU CA . 19395 1 941 . 1 1 108 108 LEU CB C 13 45.820 0.227 . . . . . A 108 LEU CB . 19395 1 942 . 1 1 108 108 LEU CG C 13 25.484 0.227 . . . . . A 108 LEU CG . 19395 1 943 . 1 1 108 108 LEU CD1 C 13 22.908 0.082 . . . . . A 108 LEU CD1 . 19395 1 944 . 1 1 108 108 LEU N N 15 117.413 0.060 . . . . . A 108 LEU N . 19395 1 945 . 1 1 109 109 GLY H H 1 10.576 0.022 . . . . . A 109 GLY H . 19395 1 946 . 1 1 109 109 GLY HA2 H 1 4.598 0.006 . . . . . A 109 GLY HA2 . 19395 1 947 . 1 1 109 109 GLY HA3 H 1 4.557 0.000 . . . . . A 109 GLY HA3 . 19395 1 948 . 1 1 109 109 GLY CA C 13 47.641 0.053 . . . . . A 109 GLY CA . 19395 1 949 . 1 1 109 109 GLY N N 15 111.143 0.095 . . . . . A 109 GLY N . 19395 1 950 . 1 1 110 110 ARG H H 1 10.234 0.013 . . . . . A 110 ARG H . 19395 1 951 . 1 1 110 110 ARG HA H 1 3.555 0.005 . . . . . A 110 ARG HA . 19395 1 952 . 1 1 110 110 ARG HB2 H 1 1.177 0.013 . . . . . A 110 ARG HB2 . 19395 1 953 . 1 1 110 110 ARG HB3 H 1 1.382 0.027 . . . . . A 110 ARG HB3 . 19395 1 954 . 1 1 110 110 ARG HG2 H 1 1.455 0.012 . . . . . A 110 ARG HG2 . 19395 1 955 . 1 1 110 110 ARG HG3 H 1 1.455 0.012 . . . . . A 110 ARG HG3 . 19395 1 956 . 1 1 110 110 ARG HD2 H 1 3.049 0.000 . . . . . A 110 ARG HD2 . 19395 1 957 . 1 1 110 110 ARG HD3 H 1 3.049 0.000 . . . . . A 110 ARG HD3 . 19395 1 958 . 1 1 110 110 ARG HE H 1 7.178 0.000 . . . . . A 110 ARG HE . 19395 1 959 . 1 1 110 110 ARG CA C 13 60.426 0.054 . . . . . A 110 ARG CA . 19395 1 960 . 1 1 110 110 ARG CB C 13 32.183 0.117 . . . . . A 110 ARG CB . 19395 1 961 . 1 1 110 110 ARG CG C 13 26.398 0.002 . . . . . A 110 ARG CG . 19395 1 962 . 1 1 110 110 ARG CD C 13 42.939 0.000 . . . . . A 110 ARG CD . 19395 1 963 . 1 1 110 110 ARG N N 15 127.464 0.055 . . . . . A 110 ARG N . 19395 1 964 . 1 1 112 112 PRO HA H 1 3.884 0.010 . . . . . A 112 PRO HA . 19395 1 965 . 1 1 112 112 PRO HB2 H 1 1.879 0.012 . . . . . A 112 PRO HB2 . 19395 1 966 . 1 1 112 112 PRO HB3 H 1 1.731 0.014 . . . . . A 112 PRO HB3 . 19395 1 967 . 1 1 112 112 PRO HG2 H 1 2.088 0.002 . . . . . A 112 PRO HG2 . 19395 1 968 . 1 1 112 112 PRO HG3 H 1 1.489 0.009 . . . . . A 112 PRO HG3 . 19395 1 969 . 1 1 112 112 PRO HD2 H 1 3.288 0.007 . . . . . A 112 PRO HD2 . 19395 1 970 . 1 1 112 112 PRO HD3 H 1 3.160 0.011 . . . . . A 112 PRO HD3 . 19395 1 971 . 1 1 112 112 PRO CA C 13 66.532 0.050 . . . . . A 112 PRO CA . 19395 1 972 . 1 1 112 112 PRO CB C 13 30.909 0.047 . . . . . A 112 PRO CB . 19395 1 973 . 1 1 112 112 PRO CG C 13 29.078 0.039 . . . . . A 112 PRO CG . 19395 1 974 . 1 1 112 112 PRO CD C 13 48.994 0.061 . . . . . A 112 PRO CD . 19395 1 975 . 1 1 113 113 VAL H H 1 8.340 0.011 . . . . . A 113 VAL H . 19395 1 976 . 1 1 113 113 VAL HA H 1 3.560 0.010 . . . . . A 113 VAL HA . 19395 1 977 . 1 1 113 113 VAL HB H 1 2.202 0.017 . . . . . A 113 VAL HB . 19395 1 978 . 1 1 113 113 VAL HG11 H 1 1.002 0.007 . . . . . A 113 VAL HG11 . 19395 1 979 . 1 1 113 113 VAL HG12 H 1 1.002 0.007 . . . . . A 113 VAL HG12 . 19395 1 980 . 1 1 113 113 VAL HG13 H 1 1.002 0.007 . . . . . A 113 VAL HG13 . 19395 1 981 . 1 1 113 113 VAL HG21 H 1 0.948 0.009 . . . . . A 113 VAL HG21 . 19395 1 982 . 1 1 113 113 VAL HG22 H 1 0.948 0.009 . . . . . A 113 VAL HG22 . 19395 1 983 . 1 1 113 113 VAL HG23 H 1 0.948 0.009 . . . . . A 113 VAL HG23 . 19395 1 984 . 1 1 113 113 VAL CA C 13 66.730 0.072 . . . . . A 113 VAL CA . 19395 1 985 . 1 1 113 113 VAL CB C 13 30.523 0.271 . . . . . A 113 VAL CB . 19395 1 986 . 1 1 113 113 VAL CG1 C 13 25.429 0.081 . . . . . A 113 VAL CG1 . 19395 1 987 . 1 1 113 113 VAL CG2 C 13 21.713 0.021 . . . . . A 113 VAL CG2 . 19395 1 988 . 1 1 113 113 VAL N N 15 116.720 0.043 . . . . . A 113 VAL N . 19395 1 989 . 1 1 114 114 LEU H H 1 6.990 0.012 . . . . . A 114 LEU H . 19395 1 990 . 1 1 114 114 LEU HA H 1 3.658 0.007 . . . . . A 114 LEU HA . 19395 1 991 . 1 1 114 114 LEU HB2 H 1 1.123 0.006 . . . . . A 114 LEU HB2 . 19395 1 992 . 1 1 114 114 LEU HB3 H 1 -0.530 0.014 . . . . . A 114 LEU HB3 . 19395 1 993 . 1 1 114 114 LEU HG H 1 1.437 0.013 . . . . . A 114 LEU HG . 19395 1 994 . 1 1 114 114 LEU HD11 H 1 0.163 0.007 . . . . . A 114 LEU HD11 . 19395 1 995 . 1 1 114 114 LEU HD12 H 1 0.163 0.007 . . . . . A 114 LEU HD12 . 19395 1 996 . 1 1 114 114 LEU HD13 H 1 0.163 0.007 . . . . . A 114 LEU HD13 . 19395 1 997 . 1 1 114 114 LEU HD21 H 1 0.344 0.011 . . . . . A 114 LEU HD21 . 19395 1 998 . 1 1 114 114 LEU HD22 H 1 0.344 0.011 . . . . . A 114 LEU HD22 . 19395 1 999 . 1 1 114 114 LEU HD23 H 1 0.344 0.011 . . . . . A 114 LEU HD23 . 19395 1 1000 . 1 1 114 114 LEU CA C 13 58.030 0.043 . . . . . A 114 LEU CA . 19395 1 1001 . 1 1 114 114 LEU CB C 13 38.799 0.056 . . . . . A 114 LEU CB . 19395 1 1002 . 1 1 114 114 LEU CG C 13 26.151 0.205 . . . . . A 114 LEU CG . 19395 1 1003 . 1 1 114 114 LEU CD1 C 13 21.763 0.038 . . . . . A 114 LEU CD1 . 19395 1 1004 . 1 1 114 114 LEU CD2 C 13 25.887 0.047 . . . . . A 114 LEU CD2 . 19395 1 1005 . 1 1 114 114 LEU N N 15 119.045 0.103 . . . . . A 114 LEU N . 19395 1 1006 . 1 1 115 115 VAL H H 1 7.188 0.009 . . . . . A 115 VAL H . 19395 1 1007 . 1 1 115 115 VAL HA H 1 3.043 0.015 . . . . . A 115 VAL HA . 19395 1 1008 . 1 1 115 115 VAL HB H 1 1.942 0.007 . . . . . A 115 VAL HB . 19395 1 1009 . 1 1 115 115 VAL HG11 H 1 0.647 0.017 . . . . . A 115 VAL HG11 . 19395 1 1010 . 1 1 115 115 VAL HG12 H 1 0.647 0.017 . . . . . A 115 VAL HG12 . 19395 1 1011 . 1 1 115 115 VAL HG13 H 1 0.647 0.017 . . . . . A 115 VAL HG13 . 19395 1 1012 . 1 1 115 115 VAL HG21 H 1 0.647 0.017 . . . . . A 115 VAL HG21 . 19395 1 1013 . 1 1 115 115 VAL HG22 H 1 0.647 0.017 . . . . . A 115 VAL HG22 . 19395 1 1014 . 1 1 115 115 VAL HG23 H 1 0.647 0.017 . . . . . A 115 VAL HG23 . 19395 1 1015 . 1 1 115 115 VAL CA C 13 67.509 0.154 . . . . . A 115 VAL CA . 19395 1 1016 . 1 1 115 115 VAL CB C 13 30.787 0.129 . . . . . A 115 VAL CB . 19395 1 1017 . 1 1 115 115 VAL CG1 C 13 22.558 0.102 . . . . . A 115 VAL CG1 . 19395 1 1018 . 1 1 115 115 VAL CG2 C 13 21.195 0.031 . . . . . A 115 VAL CG2 . 19395 1 1019 . 1 1 115 115 VAL N N 15 120.270 0.119 . . . . . A 115 VAL N . 19395 1 1020 . 1 1 116 116 ALA H H 1 8.649 0.010 . . . . . A 116 ALA H . 19395 1 1021 . 1 1 116 116 ALA HA H 1 3.761 0.008 . . . . . A 116 ALA HA . 19395 1 1022 . 1 1 116 116 ALA HB1 H 1 1.337 0.008 . . . . . A 116 ALA HB1 . 19395 1 1023 . 1 1 116 116 ALA HB2 H 1 1.337 0.008 . . . . . A 116 ALA HB2 . 19395 1 1024 . 1 1 116 116 ALA HB3 H 1 1.337 0.008 . . . . . A 116 ALA HB3 . 19395 1 1025 . 1 1 116 116 ALA CA C 13 55.857 0.051 . . . . . A 116 ALA CA . 19395 1 1026 . 1 1 116 116 ALA CB C 13 17.868 0.046 . . . . . A 116 ALA CB . 19395 1 1027 . 1 1 116 116 ALA N N 15 121.280 0.026 . . . . . A 116 ALA N . 19395 1 1028 . 1 1 117 117 LEU H H 1 8.048 0.014 . . . . . A 117 LEU H . 19395 1 1029 . 1 1 117 117 LEU HA H 1 3.768 0.014 . . . . . A 117 LEU HA . 19395 1 1030 . 1 1 117 117 LEU HB2 H 1 1.981 0.008 . . . . . A 117 LEU HB2 . 19395 1 1031 . 1 1 117 117 LEU HB3 H 1 1.275 0.012 . . . . . A 117 LEU HB3 . 19395 1 1032 . 1 1 117 117 LEU HG H 1 1.622 0.003 . . . . . A 117 LEU HG . 19395 1 1033 . 1 1 117 117 LEU HD11 H 1 0.778 0.014 . . . . . A 117 LEU HD11 . 19395 1 1034 . 1 1 117 117 LEU HD12 H 1 0.778 0.014 . . . . . A 117 LEU HD12 . 19395 1 1035 . 1 1 117 117 LEU HD13 H 1 0.778 0.014 . . . . . A 117 LEU HD13 . 19395 1 1036 . 1 1 117 117 LEU HD21 H 1 0.222 0.008 . . . . . A 117 LEU HD21 . 19395 1 1037 . 1 1 117 117 LEU HD22 H 1 0.222 0.008 . . . . . A 117 LEU HD22 . 19395 1 1038 . 1 1 117 117 LEU HD23 H 1 0.222 0.008 . . . . . A 117 LEU HD23 . 19395 1 1039 . 1 1 117 117 LEU CA C 13 58.360 0.061 . . . . . A 117 LEU CA . 19395 1 1040 . 1 1 117 117 LEU CB C 13 43.067 0.048 . . . . . A 117 LEU CB . 19395 1 1041 . 1 1 117 117 LEU CG C 13 27.040 0.017 . . . . . A 117 LEU CG . 19395 1 1042 . 1 1 117 117 LEU CD2 C 13 23.012 0.058 . . . . . A 117 LEU CD2 . 19395 1 1043 . 1 1 117 117 LEU N N 15 116.557 0.091 . . . . . A 117 LEU N . 19395 1 1044 . 1 1 118 118 ALA H H 1 7.691 0.007 . . . . . A 118 ALA H . 19395 1 1045 . 1 1 118 118 ALA HA H 1 4.069 0.011 . . . . . A 118 ALA HA . 19395 1 1046 . 1 1 118 118 ALA HB1 H 1 1.667 0.010 . . . . . A 118 ALA HB1 . 19395 1 1047 . 1 1 118 118 ALA HB2 H 1 1.667 0.010 . . . . . A 118 ALA HB2 . 19395 1 1048 . 1 1 118 118 ALA HB3 H 1 1.667 0.010 . . . . . A 118 ALA HB3 . 19395 1 1049 . 1 1 118 118 ALA CA C 13 55.364 0.093 . . . . . A 118 ALA CA . 19395 1 1050 . 1 1 118 118 ALA CB C 13 18.627 0.085 . . . . . A 118 ALA CB . 19395 1 1051 . 1 1 118 118 ALA N N 15 119.916 0.068 . . . . . A 118 ALA N . 19395 1 1052 . 1 1 119 119 LEU H H 1 7.988 0.012 . . . . . A 119 LEU H . 19395 1 1053 . 1 1 119 119 LEU HA H 1 3.875 0.025 . . . . . A 119 LEU HA . 19395 1 1054 . 1 1 119 119 LEU HB2 H 1 1.974 0.013 . . . . . A 119 LEU HB2 . 19395 1 1055 . 1 1 119 119 LEU HB3 H 1 1.464 0.006 . . . . . A 119 LEU HB3 . 19395 1 1056 . 1 1 119 119 LEU HG H 1 0.808 0.004 . . . . . A 119 LEU HG . 19395 1 1057 . 1 1 119 119 LEU HD11 H 1 0.646 0.014 . . . . . A 119 LEU HD11 . 19395 1 1058 . 1 1 119 119 LEU HD12 H 1 0.646 0.014 . . . . . A 119 LEU HD12 . 19395 1 1059 . 1 1 119 119 LEU HD13 H 1 0.646 0.014 . . . . . A 119 LEU HD13 . 19395 1 1060 . 1 1 119 119 LEU CA C 13 58.425 0.102 . . . . . A 119 LEU CA . 19395 1 1061 . 1 1 119 119 LEU CB C 13 39.785 0.095 . . . . . A 119 LEU CB . 19395 1 1062 . 1 1 119 119 LEU CG C 13 25.718 0.106 . . . . . A 119 LEU CG . 19395 1 1063 . 1 1 119 119 LEU CD1 C 13 22.320 0.066 . . . . . A 119 LEU CD1 . 19395 1 1064 . 1 1 119 119 LEU N N 15 116.962 0.102 . . . . . A 119 LEU N . 19395 1 1065 . 1 1 120 120 ILE H H 1 8.643 0.012 . . . . . A 120 ILE H . 19395 1 1066 . 1 1 120 120 ILE HA H 1 4.749 0.010 . . . . . A 120 ILE HA . 19395 1 1067 . 1 1 120 120 ILE HB H 1 1.920 0.010 . . . . . A 120 ILE HB . 19395 1 1068 . 1 1 120 120 ILE HG13 H 1 1.724 0.012 . . . . . A 120 ILE HG13 . 19395 1 1069 . 1 1 120 120 ILE HG21 H 1 1.212 0.015 . . . . . A 120 ILE HG21 . 19395 1 1070 . 1 1 120 120 ILE HG22 H 1 1.212 0.015 . . . . . A 120 ILE HG22 . 19395 1 1071 . 1 1 120 120 ILE HG23 H 1 1.212 0.015 . . . . . A 120 ILE HG23 . 19395 1 1072 . 1 1 120 120 ILE HD11 H 1 0.935 0.016 . . . . . A 120 ILE HD11 . 19395 1 1073 . 1 1 120 120 ILE HD12 H 1 0.935 0.016 . . . . . A 120 ILE HD12 . 19395 1 1074 . 1 1 120 120 ILE HD13 H 1 0.935 0.016 . . . . . A 120 ILE HD13 . 19395 1 1075 . 1 1 120 120 ILE CA C 13 64.104 0.120 . . . . . A 120 ILE CA . 19395 1 1076 . 1 1 120 120 ILE CB C 13 39.242 0.079 . . . . . A 120 ILE CB . 19395 1 1077 . 1 1 120 120 ILE CG1 C 13 29.173 0.186 . . . . . A 120 ILE CG1 . 19395 1 1078 . 1 1 120 120 ILE CG2 C 13 17.052 0.050 . . . . . A 120 ILE CG2 . 19395 1 1079 . 1 1 120 120 ILE CD1 C 13 15.145 0.193 . . . . . A 120 ILE CD1 . 19395 1 1080 . 1 1 120 120 ILE N N 15 123.209 0.067 . . . . . A 120 ILE N . 19395 1 1081 . 1 1 121 121 GLU H H 1 8.680 0.026 . . . . . A 121 GLU H . 19395 1 1082 . 1 1 121 121 GLU HA H 1 4.508 0.022 . . . . . A 121 GLU HA . 19395 1 1083 . 1 1 121 121 GLU HB2 H 1 2.262 0.026 . . . . . A 121 GLU HB2 . 19395 1 1084 . 1 1 121 121 GLU HB3 H 1 1.998 0.030 . . . . . A 121 GLU HB3 . 19395 1 1085 . 1 1 121 121 GLU HG2 H 1 2.594 0.006 . . . . . A 121 GLU HG2 . 19395 1 1086 . 1 1 121 121 GLU HG3 H 1 2.203 0.022 . . . . . A 121 GLU HG3 . 19395 1 1087 . 1 1 121 121 GLU CA C 13 59.139 0.074 . . . . . A 121 GLU CA . 19395 1 1088 . 1 1 121 121 GLU CB C 13 29.233 0.187 . . . . . A 121 GLU CB . 19395 1 1089 . 1 1 121 121 GLU CG C 13 35.614 0.077 . . . . . A 121 GLU CG . 19395 1 1090 . 1 1 121 121 GLU N N 15 121.219 0.055 . . . . . A 121 GLU N . 19395 1 1091 . 1 1 122 122 SER H H 1 7.834 0.018 . . . . . A 122 SER H . 19395 1 1092 . 1 1 122 122 SER HA H 1 4.783 0.010 . . . . . A 122 SER HA . 19395 1 1093 . 1 1 122 122 SER HB2 H 1 4.180 0.017 . . . . . A 122 SER HB2 . 19395 1 1094 . 1 1 122 122 SER HB3 H 1 4.180 0.017 . . . . . A 122 SER HB3 . 19395 1 1095 . 1 1 122 122 SER CA C 13 58.581 0.087 . . . . . A 122 SER CA . 19395 1 1096 . 1 1 122 122 SER CB C 13 64.656 0.066 . . . . . A 122 SER CB . 19395 1 1097 . 1 1 122 122 SER N N 15 114.306 0.104 . . . . . A 122 SER N . 19395 1 1098 . 1 1 123 123 GLY H H 1 7.902 0.009 . . . . . A 123 GLY H . 19395 1 1099 . 1 1 123 123 GLY HA2 H 1 4.614 0.008 . . . . . A 123 GLY HA2 . 19395 1 1100 . 1 1 123 123 GLY HA3 H 1 3.749 0.010 . . . . . A 123 GLY HA3 . 19395 1 1101 . 1 1 123 123 GLY CA C 13 45.080 0.071 . . . . . A 123 GLY CA . 19395 1 1102 . 1 1 123 123 GLY N N 15 108.666 0.038 . . . . . A 123 GLY N . 19395 1 1103 . 1 1 124 124 MET H H 1 7.970 0.010 . . . . . A 124 MET H . 19395 1 1104 . 1 1 124 124 MET HA H 1 4.258 0.010 . . . . . A 124 MET HA . 19395 1 1105 . 1 1 124 124 MET HB2 H 1 1.384 0.018 . . . . . A 124 MET HB2 . 19395 1 1106 . 1 1 124 124 MET HB3 H 1 1.426 0.004 . . . . . A 124 MET HB3 . 19395 1 1107 . 1 1 124 124 MET HG2 H 1 2.447 0.010 . . . . . A 124 MET HG2 . 19395 1 1108 . 1 1 124 124 MET HG3 H 1 2.270 0.012 . . . . . A 124 MET HG3 . 19395 1 1109 . 1 1 124 124 MET CA C 13 56.698 0.055 . . . . . A 124 MET CA . 19395 1 1110 . 1 1 124 124 MET CB C 13 34.104 0.058 . . . . . A 124 MET CB . 19395 1 1111 . 1 1 124 124 MET CG C 13 32.968 0.096 . . . . . A 124 MET CG . 19395 1 1112 . 1 1 124 124 MET CE C 13 27.037 0.000 . . . . . A 124 MET CE . 19395 1 1113 . 1 1 124 124 MET N N 15 123.358 0.067 . . . . . A 124 MET N . 19395 1 1114 . 1 1 125 125 LYS H H 1 8.903 0.021 . . . . . A 125 LYS H . 19395 1 1115 . 1 1 125 125 LYS HA H 1 4.294 0.010 . . . . . A 125 LYS HA . 19395 1 1116 . 1 1 125 125 LYS HB2 H 1 1.808 0.009 . . . . . A 125 LYS HB2 . 19395 1 1117 . 1 1 125 125 LYS HB3 H 1 2.064 0.012 . . . . . A 125 LYS HB3 . 19395 1 1118 . 1 1 125 125 LYS HG2 H 1 1.639 0.014 . . . . . A 125 LYS HG2 . 19395 1 1119 . 1 1 125 125 LYS HG3 H 1 1.639 0.014 . . . . . A 125 LYS HG3 . 19395 1 1120 . 1 1 125 125 LYS HE2 H 1 3.035 0.010 . . . . . A 125 LYS HE2 . 19395 1 1121 . 1 1 125 125 LYS HE3 H 1 3.035 0.010 . . . . . A 125 LYS HE3 . 19395 1 1122 . 1 1 125 125 LYS CA C 13 56.909 0.032 . . . . . A 125 LYS CA . 19395 1 1123 . 1 1 125 125 LYS CB C 13 32.737 0.033 . . . . . A 125 LYS CB . 19395 1 1124 . 1 1 125 125 LYS CG C 13 25.429 0.017 . . . . . A 125 LYS CG . 19395 1 1125 . 1 1 125 125 LYS CD C 13 30.773 0.000 . . . . . A 125 LYS CD . 19395 1 1126 . 1 1 125 125 LYS CE C 13 41.068 0.000 . . . . . A 125 LYS CE . 19395 1 1127 . 1 1 125 125 LYS N N 15 125.848 0.123 . . . . . A 125 LYS N . 19395 1 1128 . 1 1 126 126 TYR H H 1 9.242 0.023 . . . . . A 126 TYR H . 19395 1 1129 . 1 1 126 126 TYR HA H 1 4.060 0.008 . . . . . A 126 TYR HA . 19395 1 1130 . 1 1 126 126 TYR HB2 H 1 3.149 0.004 . . . . . A 126 TYR HB2 . 19395 1 1131 . 1 1 126 126 TYR HB3 H 1 3.032 0.015 . . . . . A 126 TYR HB3 . 19395 1 1132 . 1 1 126 126 TYR HD1 H 1 6.983 0.011 . . . . . A 126 TYR HD1 . 19395 1 1133 . 1 1 126 126 TYR HE1 H 1 6.793 0.011 . . . . . A 126 TYR HE1 . 19395 1 1134 . 1 1 126 126 TYR CA C 13 61.734 0.042 . . . . . A 126 TYR CA . 19395 1 1135 . 1 1 126 126 TYR CB C 13 37.942 0.028 . . . . . A 126 TYR CB . 19395 1 1136 . 1 1 126 126 TYR N N 15 124.016 0.094 . . . . . A 126 TYR N . 19395 1 1137 . 1 1 127 127 GLU H H 1 9.102 0.023 . . . . . A 127 GLU H . 19395 1 1138 . 1 1 127 127 GLU HA H 1 3.393 0.017 . . . . . A 127 GLU HA . 19395 1 1139 . 1 1 127 127 GLU HB2 H 1 1.778 0.007 . . . . . A 127 GLU HB2 . 19395 1 1140 . 1 1 127 127 GLU HB3 H 1 1.711 0.003 . . . . . A 127 GLU HB3 . 19395 1 1141 . 1 1 127 127 GLU HG2 H 1 2.222 0.009 . . . . . A 127 GLU HG2 . 19395 1 1142 . 1 1 127 127 GLU HG3 H 1 2.013 0.025 . . . . . A 127 GLU HG3 . 19395 1 1143 . 1 1 127 127 GLU CA C 13 60.215 0.035 . . . . . A 127 GLU CA . 19395 1 1144 . 1 1 127 127 GLU CB C 13 28.985 0.139 . . . . . A 127 GLU CB . 19395 1 1145 . 1 1 127 127 GLU CG C 13 36.684 0.073 . . . . . A 127 GLU CG . 19395 1 1146 . 1 1 127 127 GLU N N 15 119.702 0.097 . . . . . A 127 GLU N . 19395 1 1147 . 1 1 128 128 ASP H H 1 6.782 0.012 . . . . . A 128 ASP H . 19395 1 1148 . 1 1 128 128 ASP HA H 1 4.411 0.011 . . . . . A 128 ASP HA . 19395 1 1149 . 1 1 128 128 ASP HB2 H 1 2.656 0.011 . . . . . A 128 ASP HB2 . 19395 1 1150 . 1 1 128 128 ASP HB3 H 1 2.656 0.011 . . . . . A 128 ASP HB3 . 19395 1 1151 . 1 1 128 128 ASP CA C 13 56.574 0.067 . . . . . A 128 ASP CA . 19395 1 1152 . 1 1 128 128 ASP CB C 13 40.106 0.079 . . . . . A 128 ASP CB . 19395 1 1153 . 1 1 128 128 ASP N N 15 118.661 0.079 . . . . . A 128 ASP N . 19395 1 1154 . 1 1 129 129 ALA H H 1 8.365 0.010 . . . . . A 129 ALA H . 19395 1 1155 . 1 1 129 129 ALA HA H 1 4.227 0.012 . . . . . A 129 ALA HA . 19395 1 1156 . 1 1 129 129 ALA HB1 H 1 1.274 0.007 . . . . . A 129 ALA HB1 . 19395 1 1157 . 1 1 129 129 ALA HB2 H 1 1.274 0.007 . . . . . A 129 ALA HB2 . 19395 1 1158 . 1 1 129 129 ALA HB3 H 1 1.274 0.007 . . . . . A 129 ALA HB3 . 19395 1 1159 . 1 1 129 129 ALA CA C 13 55.412 0.061 . . . . . A 129 ALA CA . 19395 1 1160 . 1 1 129 129 ALA CB C 13 18.312 0.035 . . . . . A 129 ALA CB . 19395 1 1161 . 1 1 129 129 ALA N N 15 125.068 0.124 . . . . . A 129 ALA N . 19395 1 1162 . 1 1 130 130 ILE H H 1 8.044 0.016 . . . . . A 130 ILE H . 19395 1 1163 . 1 1 130 130 ILE HA H 1 3.491 0.028 . . . . . A 130 ILE HA . 19395 1 1164 . 1 1 130 130 ILE HB H 1 1.784 0.011 . . . . . A 130 ILE HB . 19395 1 1165 . 1 1 130 130 ILE HG12 H 1 1.393 0.007 . . . . . A 130 ILE HG12 . 19395 1 1166 . 1 1 130 130 ILE HG13 H 1 1.199 0.011 . . . . . A 130 ILE HG13 . 19395 1 1167 . 1 1 130 130 ILE HG21 H 1 0.789 0.010 . . . . . A 130 ILE HG21 . 19395 1 1168 . 1 1 130 130 ILE HG22 H 1 0.789 0.010 . . . . . A 130 ILE HG22 . 19395 1 1169 . 1 1 130 130 ILE HG23 H 1 0.789 0.010 . . . . . A 130 ILE HG23 . 19395 1 1170 . 1 1 130 130 ILE HD11 H 1 0.786 0.003 . . . . . A 130 ILE HD11 . 19395 1 1171 . 1 1 130 130 ILE HD12 H 1 0.786 0.003 . . . . . A 130 ILE HD12 . 19395 1 1172 . 1 1 130 130 ILE HD13 H 1 0.786 0.003 . . . . . A 130 ILE HD13 . 19395 1 1173 . 1 1 130 130 ILE CA C 13 64.116 0.065 . . . . . A 130 ILE CA . 19395 1 1174 . 1 1 130 130 ILE CB C 13 36.786 0.057 . . . . . A 130 ILE CB . 19395 1 1175 . 1 1 130 130 ILE CG1 C 13 27.817 0.070 . . . . . A 130 ILE CG1 . 19395 1 1176 . 1 1 130 130 ILE CG2 C 13 17.322 0.079 . . . . . A 130 ILE CG2 . 19395 1 1177 . 1 1 130 130 ILE CD1 C 13 12.984 0.061 . . . . . A 130 ILE CD1 . 19395 1 1178 . 1 1 130 130 ILE N N 15 115.533 0.056 . . . . . A 130 ILE N . 19395 1 1179 . 1 1 131 131 GLN H H 1 7.426 0.018 . . . . . A 131 GLN H . 19395 1 1180 . 1 1 131 131 GLN HA H 1 4.016 0.014 . . . . . A 131 GLN HA . 19395 1 1181 . 1 1 131 131 GLN HB2 H 1 2.151 0.016 . . . . . A 131 GLN HB2 . 19395 1 1182 . 1 1 131 131 GLN HB3 H 1 2.151 0.016 . . . . . A 131 GLN HB3 . 19395 1 1183 . 1 1 131 131 GLN HG2 H 1 2.456 0.020 . . . . . A 131 GLN HG2 . 19395 1 1184 . 1 1 131 131 GLN HG3 H 1 2.511 0.015 . . . . . A 131 GLN HG3 . 19395 1 1185 . 1 1 131 131 GLN HE21 H 1 7.456 0.000 . . . . . A 131 GLN HE21 . 19395 1 1186 . 1 1 131 131 GLN HE22 H 1 6.871 0.000 . . . . . A 131 GLN HE22 . 19395 1 1187 . 1 1 131 131 GLN CA C 13 58.791 0.237 . . . . . A 131 GLN CA . 19395 1 1188 . 1 1 131 131 GLN CB C 13 28.439 0.064 . . . . . A 131 GLN CB . 19395 1 1189 . 1 1 131 131 GLN CG C 13 33.791 0.122 . . . . . A 131 GLN CG . 19395 1 1190 . 1 1 131 131 GLN N N 15 118.503 0.074 . . . . . A 131 GLN N . 19395 1 1191 . 1 1 131 131 GLN NE2 N 15 111.469 0.026 . . . . . A 131 GLN NE2 . 19395 1 1192 . 1 1 132 132 PHE H H 1 8.416 0.010 . . . . . A 132 PHE H . 19395 1 1193 . 1 1 132 132 PHE HA H 1 4.323 0.008 . . . . . A 132 PHE HA . 19395 1 1194 . 1 1 132 132 PHE HB2 H 1 3.333 0.008 . . . . . A 132 PHE HB2 . 19395 1 1195 . 1 1 132 132 PHE HB3 H 1 3.012 0.008 . . . . . A 132 PHE HB3 . 19395 1 1196 . 1 1 132 132 PHE HD1 H 1 7.096 0.015 . . . . . A 132 PHE HD1 . 19395 1 1197 . 1 1 132 132 PHE HE1 H 1 7.433 0.000 . . . . . A 132 PHE HE1 . 19395 1 1198 . 1 1 132 132 PHE CA C 13 60.175 0.077 . . . . . A 132 PHE CA . 19395 1 1199 . 1 1 132 132 PHE CB C 13 39.850 0.046 . . . . . A 132 PHE CB . 19395 1 1200 . 1 1 132 132 PHE N N 15 120.679 0.055 . . . . . A 132 PHE N . 19395 1 1201 . 1 1 133 133 ILE H H 1 7.964 0.025 . . . . . A 133 ILE H . 19395 1 1202 . 1 1 133 133 ILE HA H 1 3.489 0.009 . . . . . A 133 ILE HA . 19395 1 1203 . 1 1 133 133 ILE HB H 1 1.874 0.006 . . . . . A 133 ILE HB . 19395 1 1204 . 1 1 133 133 ILE HG12 H 1 1.643 0.012 . . . . . A 133 ILE HG12 . 19395 1 1205 . 1 1 133 133 ILE HG13 H 1 1.116 0.010 . . . . . A 133 ILE HG13 . 19395 1 1206 . 1 1 133 133 ILE HD11 H 1 0.752 0.020 . . . . . A 133 ILE HD11 . 19395 1 1207 . 1 1 133 133 ILE HD12 H 1 0.752 0.020 . . . . . A 133 ILE HD12 . 19395 1 1208 . 1 1 133 133 ILE HD13 H 1 0.752 0.020 . . . . . A 133 ILE HD13 . 19395 1 1209 . 1 1 133 133 ILE CA C 13 63.997 0.054 . . . . . A 133 ILE CA . 19395 1 1210 . 1 1 133 133 ILE CB C 13 37.561 0.240 . . . . . A 133 ILE CB . 19395 1 1211 . 1 1 133 133 ILE CG1 C 13 29.538 0.098 . . . . . A 133 ILE CG1 . 19395 1 1212 . 1 1 133 133 ILE CG2 C 13 17.525 0.048 . . . . . A 133 ILE CG2 . 19395 1 1213 . 1 1 133 133 ILE CD1 C 13 13.010 0.053 . . . . . A 133 ILE CD1 . 19395 1 1214 . 1 1 133 133 ILE N N 15 116.466 0.138 . . . . . A 133 ILE N . 19395 1 1215 . 1 1 134 134 ARG H H 1 8.449 0.016 . . . . . A 134 ARG H . 19395 1 1216 . 1 1 134 134 ARG HA H 1 4.322 0.024 . . . . . A 134 ARG HA . 19395 1 1217 . 1 1 134 134 ARG HB2 H 1 1.949 0.022 . . . . . A 134 ARG HB2 . 19395 1 1218 . 1 1 134 134 ARG HB3 H 1 1.949 0.022 . . . . . A 134 ARG HB3 . 19395 1 1219 . 1 1 134 134 ARG HG2 H 1 1.753 0.014 . . . . . A 134 ARG HG2 . 19395 1 1220 . 1 1 134 134 ARG HG3 H 1 1.753 0.014 . . . . . A 134 ARG HG3 . 19395 1 1221 . 1 1 134 134 ARG HE H 1 3.053 0.000 . . . . . A 134 ARG HE . 19395 1 1222 . 1 1 134 134 ARG CA C 13 59.160 0.190 . . . . . A 134 ARG CA . 19395 1 1223 . 1 1 134 134 ARG CB C 13 30.212 0.050 . . . . . A 134 ARG CB . 19395 1 1224 . 1 1 134 134 ARG CG C 13 27.398 0.039 . . . . . A 134 ARG CG . 19395 1 1225 . 1 1 134 134 ARG CD C 13 39.856 0.000 . . . . . A 134 ARG CD . 19395 1 1226 . 1 1 134 134 ARG N N 15 119.204 0.060 . . . . . A 134 ARG N . 19395 1 1227 . 1 1 135 135 GLN H H 1 7.829 0.009 . . . . . A 135 GLN H . 19395 1 1228 . 1 1 135 135 GLN HA H 1 4.037 0.008 . . . . . A 135 GLN HA . 19395 1 1229 . 1 1 135 135 GLN HB2 H 1 2.221 0.004 . . . . . A 135 GLN HB2 . 19395 1 1230 . 1 1 135 135 GLN HB3 H 1 2.112 0.014 . . . . . A 135 GLN HB3 . 19395 1 1231 . 1 1 135 135 GLN HG2 H 1 2.571 0.016 . . . . . A 135 GLN HG2 . 19395 1 1232 . 1 1 135 135 GLN HG3 H 1 2.466 0.010 . . . . . A 135 GLN HG3 . 19395 1 1233 . 1 1 135 135 GLN HE21 H 1 7.284 0.000 . . . . . A 135 GLN HE21 . 19395 1 1234 . 1 1 135 135 GLN HE22 H 1 7.284 0.000 . . . . . A 135 GLN HE22 . 19395 1 1235 . 1 1 135 135 GLN CA C 13 58.337 0.354 . . . . . A 135 GLN CA . 19395 1 1236 . 1 1 135 135 GLN CB C 13 28.439 0.057 . . . . . A 135 GLN CB . 19395 1 1237 . 1 1 135 135 GLN CG C 13 34.229 0.055 . . . . . A 135 GLN CG . 19395 1 1238 . 1 1 135 135 GLN N N 15 117.511 0.137 . . . . . A 135 GLN N . 19395 1 1239 . 1 1 136 136 LYS H H 1 7.280 0.015 . . . . . A 136 LYS H . 19395 1 1240 . 1 1 136 136 LYS HA H 1 4.294 0.011 . . . . . A 136 LYS HA . 19395 1 1241 . 1 1 136 136 LYS HB2 H 1 1.743 0.016 . . . . . A 136 LYS HB2 . 19395 1 1242 . 1 1 136 136 LYS HB3 H 1 1.743 0.016 . . . . . A 136 LYS HB3 . 19395 1 1243 . 1 1 136 136 LYS HG2 H 1 1.445 0.015 . . . . . A 136 LYS HG2 . 19395 1 1244 . 1 1 136 136 LYS HG3 H 1 1.277 0.010 . . . . . A 136 LYS HG3 . 19395 1 1245 . 1 1 136 136 LYS HD2 H 1 1.664 0.022 . . . . . A 136 LYS HD2 . 19395 1 1246 . 1 1 136 136 LYS HD3 H 1 1.664 0.022 . . . . . A 136 LYS HD3 . 19395 1 1247 . 1 1 136 136 LYS HE2 H 1 3.021 0.018 . . . . . A 136 LYS HE2 . 19395 1 1248 . 1 1 136 136 LYS HE3 H 1 3.021 0.018 . . . . . A 136 LYS HE3 . 19395 1 1249 . 1 1 136 136 LYS CA C 13 56.209 0.234 . . . . . A 136 LYS CA . 19395 1 1250 . 1 1 136 136 LYS CB C 13 32.979 0.044 . . . . . A 136 LYS CB . 19395 1 1251 . 1 1 136 136 LYS CG C 13 24.633 0.033 . . . . . A 136 LYS CG . 19395 1 1252 . 1 1 136 136 LYS CD C 13 27.267 0.000 . . . . . A 136 LYS CD . 19395 1 1253 . 1 1 136 136 LYS CE C 13 42.788 0.197 . . . . . A 136 LYS CE . 19395 1 1254 . 1 1 136 136 LYS N N 15 116.364 0.072 . . . . . A 136 LYS N . 19395 1 1255 . 1 1 139 139 GLY HA2 H 1 3.973 0.012 . . . . . A 139 GLY HA2 . 19395 1 1256 . 1 1 139 139 GLY HA3 H 1 3.699 0.011 . . . . . A 139 GLY HA3 . 19395 1 1257 . 1 1 139 139 GLY CA C 13 44.845 0.044 . . . . . A 139 GLY CA . 19395 1 1258 . 1 1 140 140 ALA H H 1 7.553 0.016 . . . . . A 140 ALA H . 19395 1 1259 . 1 1 140 140 ALA HA H 1 4.356 0.007 . . . . . A 140 ALA HA . 19395 1 1260 . 1 1 140 140 ALA HB1 H 1 1.370 0.011 . . . . . A 140 ALA HB1 . 19395 1 1261 . 1 1 140 140 ALA HB2 H 1 1.370 0.011 . . . . . A 140 ALA HB2 . 19395 1 1262 . 1 1 140 140 ALA HB3 H 1 1.370 0.011 . . . . . A 140 ALA HB3 . 19395 1 1263 . 1 1 140 140 ALA CA C 13 53.327 0.172 . . . . . A 140 ALA CA . 19395 1 1264 . 1 1 140 140 ALA CB C 13 19.574 0.054 . . . . . A 140 ALA CB . 19395 1 1265 . 1 1 140 140 ALA N N 15 121.841 0.087 . . . . . A 140 ALA N . 19395 1 1266 . 1 1 141 141 ILE H H 1 8.744 0.017 . . . . . A 141 ILE H . 19395 1 1267 . 1 1 141 141 ILE HA H 1 3.338 0.008 . . . . . A 141 ILE HA . 19395 1 1268 . 1 1 141 141 ILE HB H 1 2.786 0.011 . . . . . A 141 ILE HB . 19395 1 1269 . 1 1 141 141 ILE HG12 H 1 1.485 0.007 . . . . . A 141 ILE HG12 . 19395 1 1270 . 1 1 141 141 ILE HG13 H 1 0.917 0.009 . . . . . A 141 ILE HG13 . 19395 1 1271 . 1 1 141 141 ILE HG21 H 1 0.862 0.005 . . . . . A 141 ILE HG21 . 19395 1 1272 . 1 1 141 141 ILE HG22 H 1 0.862 0.005 . . . . . A 141 ILE HG22 . 19395 1 1273 . 1 1 141 141 ILE HG23 H 1 0.862 0.005 . . . . . A 141 ILE HG23 . 19395 1 1274 . 1 1 141 141 ILE HD11 H 1 0.694 0.008 . . . . . A 141 ILE HD11 . 19395 1 1275 . 1 1 141 141 ILE HD12 H 1 0.694 0.008 . . . . . A 141 ILE HD12 . 19395 1 1276 . 1 1 141 141 ILE HD13 H 1 0.694 0.008 . . . . . A 141 ILE HD13 . 19395 1 1277 . 1 1 141 141 ILE CA C 13 65.889 0.103 . . . . . A 141 ILE CA . 19395 1 1278 . 1 1 141 141 ILE CB C 13 34.188 0.045 . . . . . A 141 ILE CB . 19395 1 1279 . 1 1 141 141 ILE CG1 C 13 28.776 0.082 . . . . . A 141 ILE CG1 . 19395 1 1280 . 1 1 141 141 ILE CG2 C 13 18.892 0.060 . . . . . A 141 ILE CG2 . 19395 1 1281 . 1 1 141 141 ILE CD1 C 13 12.878 0.042 . . . . . A 141 ILE CD1 . 19395 1 1282 . 1 1 141 141 ILE N N 15 113.228 0.063 . . . . . A 141 ILE N . 19395 1 1283 . 1 1 142 142 ASN H H 1 8.538 0.016 . . . . . A 142 ASN H . 19395 1 1284 . 1 1 142 142 ASN HA H 1 4.723 0.022 . . . . . A 142 ASN HA . 19395 1 1285 . 1 1 142 142 ASN HB2 H 1 3.358 0.002 . . . . . A 142 ASN HB2 . 19395 1 1286 . 1 1 142 142 ASN HB3 H 1 2.883 0.012 . . . . . A 142 ASN HB3 . 19395 1 1287 . 1 1 142 142 ASN CA C 13 52.083 0.071 . . . . . A 142 ASN CA . 19395 1 1288 . 1 1 142 142 ASN CB C 13 37.930 0.132 . . . . . A 142 ASN CB . 19395 1 1289 . 1 1 142 142 ASN N N 15 126.808 0.094 . . . . . A 142 ASN N . 19395 1 1290 . 1 1 144 144 LYS HA H 1 4.167 0.000 . . . . . A 144 LYS HA . 19395 1 1291 . 1 1 144 144 LYS HB2 H 1 1.961 0.000 . . . . . A 144 LYS HB2 . 19395 1 1292 . 1 1 145 145 GLN H H 1 8.737 0.022 . . . . . A 145 GLN H . 19395 1 1293 . 1 1 145 145 GLN HA H 1 3.735 0.014 . . . . . A 145 GLN HA . 19395 1 1294 . 1 1 145 145 GLN HB2 H 1 2.388 0.012 . . . . . A 145 GLN HB2 . 19395 1 1295 . 1 1 145 145 GLN HB3 H 1 1.601 0.011 . . . . . A 145 GLN HB3 . 19395 1 1296 . 1 1 145 145 GLN HG2 H 1 1.875 0.002 . . . . . A 145 GLN HG2 . 19395 1 1297 . 1 1 145 145 GLN HG3 H 1 1.875 0.002 . . . . . A 145 GLN HG3 . 19395 1 1298 . 1 1 145 145 GLN CA C 13 58.835 0.116 . . . . . A 145 GLN CA . 19395 1 1299 . 1 1 145 145 GLN CB C 13 27.803 0.194 . . . . . A 145 GLN CB . 19395 1 1300 . 1 1 145 145 GLN CG C 13 34.224 0.028 . . . . . A 145 GLN CG . 19395 1 1301 . 1 1 145 145 GLN N N 15 120.931 0.030 . . . . . A 145 GLN N . 19395 1 1302 . 1 1 146 146 LEU H H 1 8.917 0.018 . . . . . A 146 LEU H . 19395 1 1303 . 1 1 146 146 LEU HA H 1 3.975 0.008 . . . . . A 146 LEU HA . 19395 1 1304 . 1 1 146 146 LEU HB2 H 1 1.950 0.007 . . . . . A 146 LEU HB2 . 19395 1 1305 . 1 1 146 146 LEU HB3 H 1 1.698 0.014 . . . . . A 146 LEU HB3 . 19395 1 1306 . 1 1 146 146 LEU HG H 1 1.813 0.003 . . . . . A 146 LEU HG . 19395 1 1307 . 1 1 146 146 LEU HD11 H 1 0.977 0.014 . . . . . A 146 LEU HD11 . 19395 1 1308 . 1 1 146 146 LEU HD12 H 1 0.977 0.014 . . . . . A 146 LEU HD12 . 19395 1 1309 . 1 1 146 146 LEU HD13 H 1 0.977 0.014 . . . . . A 146 LEU HD13 . 19395 1 1310 . 1 1 146 146 LEU CA C 13 59.013 0.061 . . . . . A 146 LEU CA . 19395 1 1311 . 1 1 146 146 LEU CB C 13 41.796 0.088 . . . . . A 146 LEU CB . 19395 1 1312 . 1 1 146 146 LEU CG C 13 26.857 0.062 . . . . . A 146 LEU CG . 19395 1 1313 . 1 1 146 146 LEU CD1 C 13 25.386 0.251 . . . . . A 146 LEU CD1 . 19395 1 1314 . 1 1 146 146 LEU N N 15 122.433 0.047 . . . . . A 146 LEU N . 19395 1 1315 . 1 1 147 147 THR H H 1 7.948 0.013 . . . . . A 147 THR H . 19395 1 1316 . 1 1 147 147 THR HA H 1 3.936 0.010 . . . . . A 147 THR HA . 19395 1 1317 . 1 1 147 147 THR HB H 1 4.139 0.013 . . . . . A 147 THR HB . 19395 1 1318 . 1 1 147 147 THR HG21 H 1 1.281 0.013 . . . . . A 147 THR HG21 . 19395 1 1319 . 1 1 147 147 THR HG22 H 1 1.281 0.013 . . . . . A 147 THR HG22 . 19395 1 1320 . 1 1 147 147 THR HG23 H 1 1.281 0.013 . . . . . A 147 THR HG23 . 19395 1 1321 . 1 1 147 147 THR CA C 13 66.512 0.107 . . . . . A 147 THR CA . 19395 1 1322 . 1 1 147 147 THR CB C 13 68.865 0.113 . . . . . A 147 THR CB . 19395 1 1323 . 1 1 147 147 THR CG2 C 13 21.346 0.072 . . . . . A 147 THR CG2 . 19395 1 1324 . 1 1 147 147 THR N N 15 115.378 0.161 . . . . . A 147 THR N . 19395 1 1325 . 1 1 148 148 TYR H H 1 7.366 0.010 . . . . . A 148 TYR H . 19395 1 1326 . 1 1 148 148 TYR HA H 1 4.082 0.011 . . . . . A 148 TYR HA . 19395 1 1327 . 1 1 148 148 TYR HB2 H 1 3.264 0.006 . . . . . A 148 TYR HB2 . 19395 1 1328 . 1 1 148 148 TYR HB3 H 1 3.085 0.016 . . . . . A 148 TYR HB3 . 19395 1 1329 . 1 1 148 148 TYR HE2 H 1 6.985 0.011 . . . . . A 148 TYR HE2 . 19395 1 1330 . 1 1 148 148 TYR CA C 13 61.195 0.200 . . . . . A 148 TYR CA . 19395 1 1331 . 1 1 148 148 TYR CB C 13 37.977 0.042 . . . . . A 148 TYR CB . 19395 1 1332 . 1 1 148 148 TYR N N 15 120.402 0.072 . . . . . A 148 TYR N . 19395 1 1333 . 1 1 149 149 LEU H H 1 7.968 0.042 . . . . . A 149 LEU H . 19395 1 1334 . 1 1 149 149 LEU HA H 1 3.728 0.013 . . . . . A 149 LEU HA . 19395 1 1335 . 1 1 149 149 LEU HB2 H 1 1.285 0.017 . . . . . A 149 LEU HB2 . 19395 1 1336 . 1 1 149 149 LEU HB3 H 1 1.285 0.017 . . . . . A 149 LEU HB3 . 19395 1 1337 . 1 1 149 149 LEU HG H 1 0.928 0.012 . . . . . A 149 LEU HG . 19395 1 1338 . 1 1 149 149 LEU HD11 H 1 0.804 0.011 . . . . . A 149 LEU HD11 . 19395 1 1339 . 1 1 149 149 LEU HD12 H 1 0.804 0.011 . . . . . A 149 LEU HD12 . 19395 1 1340 . 1 1 149 149 LEU HD13 H 1 0.804 0.011 . . . . . A 149 LEU HD13 . 19395 1 1341 . 1 1 149 149 LEU CA C 13 57.541 0.081 . . . . . A 149 LEU CA . 19395 1 1342 . 1 1 149 149 LEU CB C 13 42.563 0.301 . . . . . A 149 LEU CB . 19395 1 1343 . 1 1 149 149 LEU CG C 13 27.630 0.036 . . . . . A 149 LEU CG . 19395 1 1344 . 1 1 149 149 LEU CD1 C 13 22.964 0.040 . . . . . A 149 LEU CD1 . 19395 1 1345 . 1 1 149 149 LEU N N 15 119.957 0.077 . . . . . A 149 LEU N . 19395 1 1346 . 1 1 150 150 GLU H H 1 8.305 0.014 . . . . . A 150 GLU H . 19395 1 1347 . 1 1 150 150 GLU HA H 1 2.383 0.006 . . . . . A 150 GLU HA . 19395 1 1348 . 1 1 150 150 GLU HB2 H 1 1.745 0.008 . . . . . A 150 GLU HB2 . 19395 1 1349 . 1 1 150 150 GLU HB3 H 1 1.877 0.012 . . . . . A 150 GLU HB3 . 19395 1 1350 . 1 1 150 150 GLU HG2 H 1 1.997 0.002 . . . . . A 150 GLU HG2 . 19395 1 1351 . 1 1 150 150 GLU HG3 H 1 1.854 0.005 . . . . . A 150 GLU HG3 . 19395 1 1352 . 1 1 150 150 GLU CA C 13 58.462 0.059 . . . . . A 150 GLU CA . 19395 1 1353 . 1 1 150 150 GLU CB C 13 29.581 0.069 . . . . . A 150 GLU CB . 19395 1 1354 . 1 1 150 150 GLU CG C 13 36.009 0.043 . . . . . A 150 GLU CG . 19395 1 1355 . 1 1 150 150 GLU N N 15 120.132 0.144 . . . . . A 150 GLU N . 19395 1 1356 . 1 1 151 151 LYS H H 1 7.106 0.017 . . . . . A 151 LYS H . 19395 1 1357 . 1 1 151 151 LYS HA H 1 4.071 0.012 . . . . . A 151 LYS HA . 19395 1 1358 . 1 1 151 151 LYS HB2 H 1 1.641 0.006 . . . . . A 151 LYS HB2 . 19395 1 1359 . 1 1 151 151 LYS HB3 H 1 1.822 0.010 . . . . . A 151 LYS HB3 . 19395 1 1360 . 1 1 151 151 LYS HG2 H 1 1.396 0.013 . . . . . A 151 LYS HG2 . 19395 1 1361 . 1 1 151 151 LYS HG3 H 1 1.522 0.016 . . . . . A 151 LYS HG3 . 19395 1 1362 . 1 1 151 151 LYS HD2 H 1 1.658 0.008 . . . . . A 151 LYS HD2 . 19395 1 1363 . 1 1 151 151 LYS HD3 H 1 1.658 0.008 . . . . . A 151 LYS HD3 . 19395 1 1364 . 1 1 151 151 LYS HE2 H 1 2.897 0.051 . . . . . A 151 LYS HE2 . 19395 1 1365 . 1 1 151 151 LYS HE3 H 1 2.897 0.051 . . . . . A 151 LYS HE3 . 19395 1 1366 . 1 1 151 151 LYS CA C 13 55.632 0.077 . . . . . A 151 LYS CA . 19395 1 1367 . 1 1 151 151 LYS CB C 13 32.947 0.079 . . . . . A 151 LYS CB . 19395 1 1368 . 1 1 151 151 LYS CG C 13 25.309 0.071 . . . . . A 151 LYS CG . 19395 1 1369 . 1 1 151 151 LYS CD C 13 28.988 0.107 . . . . . A 151 LYS CD . 19395 1 1370 . 1 1 151 151 LYS CE C 13 42.140 0.000 . . . . . A 151 LYS CE . 19395 1 1371 . 1 1 151 151 LYS N N 15 114.600 0.028 . . . . . A 151 LYS N . 19395 1 1372 . 1 1 152 152 TYR H H 1 7.187 0.011 . . . . . A 152 TYR H . 19395 1 1373 . 1 1 152 152 TYR HA H 1 3.775 0.014 . . . . . A 152 TYR HA . 19395 1 1374 . 1 1 152 152 TYR HB2 H 1 2.785 0.015 . . . . . A 152 TYR HB2 . 19395 1 1375 . 1 1 152 152 TYR HB3 H 1 2.621 0.006 . . . . . A 152 TYR HB3 . 19395 1 1376 . 1 1 152 152 TYR HE2 H 1 6.745 0.027 . . . . . A 152 TYR HE2 . 19395 1 1377 . 1 1 152 152 TYR CA C 13 59.659 0.039 . . . . . A 152 TYR CA . 19395 1 1378 . 1 1 152 152 TYR CB C 13 38.245 0.046 . . . . . A 152 TYR CB . 19395 1 1379 . 1 1 152 152 TYR N N 15 123.664 0.099 . . . . . A 152 TYR N . 19395 1 1380 . 1 1 153 153 ARG H H 1 7.760 0.031 . . . . . A 153 ARG H . 19395 1 1381 . 1 1 153 153 ARG HA H 1 4.765 0.017 . . . . . A 153 ARG HA . 19395 1 1382 . 1 1 153 153 ARG HB2 H 1 1.553 0.021 . . . . . A 153 ARG HB2 . 19395 1 1383 . 1 1 153 153 ARG HG2 H 1 1.600 0.007 . . . . . A 153 ARG HG2 . 19395 1 1384 . 1 1 153 153 ARG HG3 H 1 1.489 0.002 . . . . . A 153 ARG HG3 . 19395 1 1385 . 1 1 153 153 ARG HD2 H 1 3.127 0.000 . . . . . A 153 ARG HD2 . 19395 1 1386 . 1 1 153 153 ARG HD3 H 1 3.127 0.000 . . . . . A 153 ARG HD3 . 19395 1 1387 . 1 1 153 153 ARG CA C 13 51.513 0.063 . . . . . A 153 ARG CA . 19395 1 1388 . 1 1 153 153 ARG CB C 13 30.180 0.055 . . . . . A 153 ARG CB . 19395 1 1389 . 1 1 153 153 ARG CG C 13 26.270 0.049 . . . . . A 153 ARG CG . 19395 1 1390 . 1 1 153 153 ARG CD C 13 43.435 0.000 . . . . . A 153 ARG CD . 19395 1 1391 . 1 1 153 153 ARG N N 15 130.321 0.138 . . . . . A 153 ARG N . 19395 1 1392 . 1 1 154 154 PRO HA H 1 4.640 0.015 . . . . . A 154 PRO HA . 19395 1 1393 . 1 1 154 154 PRO HB2 H 1 2.161 0.005 . . . . . A 154 PRO HB2 . 19395 1 1394 . 1 1 154 154 PRO HB3 H 1 2.161 0.005 . . . . . A 154 PRO HB3 . 19395 1 1395 . 1 1 154 154 PRO HG2 H 1 2.038 0.012 . . . . . A 154 PRO HG2 . 19395 1 1396 . 1 1 154 154 PRO HG3 H 1 2.038 0.012 . . . . . A 154 PRO HG3 . 19395 1 1397 . 1 1 154 154 PRO HD2 H 1 3.765 0.011 . . . . . A 154 PRO HD2 . 19395 1 1398 . 1 1 154 154 PRO HD3 H 1 3.822 0.020 . . . . . A 154 PRO HD3 . 19395 1 1399 . 1 1 154 154 PRO CA C 13 62.055 0.084 . . . . . A 154 PRO CA . 19395 1 1400 . 1 1 154 154 PRO CB C 13 33.603 0.056 . . . . . A 154 PRO CB . 19395 1 1401 . 1 1 154 154 PRO CG C 13 27.076 0.117 . . . . . A 154 PRO CG . 19395 1 1402 . 1 1 154 154 PRO CD C 13 50.512 0.269 . . . . . A 154 PRO CD . 19395 1 1403 . 1 1 155 155 LYS H H 1 9.586 0.016 . . . . . A 155 LYS H . 19395 1 1404 . 1 1 155 155 LYS HA H 1 4.438 0.008 . . . . . A 155 LYS HA . 19395 1 1405 . 1 1 155 155 LYS HB2 H 1 1.982 0.009 . . . . . A 155 LYS HB2 . 19395 1 1406 . 1 1 155 155 LYS HB3 H 1 1.651 0.012 . . . . . A 155 LYS HB3 . 19395 1 1407 . 1 1 155 155 LYS HG2 H 1 1.478 0.014 . . . . . A 155 LYS HG2 . 19395 1 1408 . 1 1 155 155 LYS HG3 H 1 1.408 0.004 . . . . . A 155 LYS HG3 . 19395 1 1409 . 1 1 155 155 LYS HE2 H 1 2.985 0.000 . . . . . A 155 LYS HE2 . 19395 1 1410 . 1 1 155 155 LYS HE3 H 1 2.985 0.000 . . . . . A 155 LYS HE3 . 19395 1 1411 . 1 1 155 155 LYS CA C 13 55.923 0.136 . . . . . A 155 LYS CA . 19395 1 1412 . 1 1 155 155 LYS CB C 13 33.443 0.270 . . . . . A 155 LYS CB . 19395 1 1413 . 1 1 155 155 LYS CG C 13 25.379 0.107 . . . . . A 155 LYS CG . 19395 1 1414 . 1 1 155 155 LYS CD C 13 29.151 0.042 . . . . . A 155 LYS CD . 19395 1 1415 . 1 1 155 155 LYS N N 15 122.066 0.050 . . . . . A 155 LYS N . 19395 1 1416 . 1 1 156 156 GLN H H 1 8.334 0.023 . . . . . A 156 GLN H . 19395 1 1417 . 1 1 156 156 GLN HA H 1 4.366 0.002 . . . . . A 156 GLN HA . 19395 1 1418 . 1 1 156 156 GLN HB2 H 1 2.248 0.017 . . . . . A 156 GLN HB2 . 19395 1 1419 . 1 1 156 156 GLN HB3 H 1 2.130 0.004 . . . . . A 156 GLN HB3 . 19395 1 1420 . 1 1 156 156 GLN HG2 H 1 2.292 0.004 . . . . . A 156 GLN HG2 . 19395 1 1421 . 1 1 156 156 GLN HG3 H 1 2.245 0.004 . . . . . A 156 GLN HG3 . 19395 1 1422 . 1 1 156 156 GLN CA C 13 56.549 0.016 . . . . . A 156 GLN CA . 19395 1 1423 . 1 1 156 156 GLN CB C 13 26.728 0.053 . . . . . A 156 GLN CB . 19395 1 1424 . 1 1 156 156 GLN CG C 13 33.865 0.092 . . . . . A 156 GLN CG . 19395 1 1425 . 1 1 156 156 GLN N N 15 117.702 0.125 . . . . . A 156 GLN N . 19395 1 1426 . 1 1 157 157 ARG H H 1 8.983 0.011 . . . . . A 157 ARG H . 19395 1 1427 . 1 1 157 157 ARG HA H 1 4.155 0.029 . . . . . A 157 ARG HA . 19395 1 1428 . 1 1 157 157 ARG HB2 H 1 1.925 0.030 . . . . . A 157 ARG HB2 . 19395 1 1429 . 1 1 157 157 ARG HG2 H 1 1.631 0.011 . . . . . A 157 ARG HG2 . 19395 1 1430 . 1 1 157 157 ARG HG3 H 1 1.631 0.011 . . . . . A 157 ARG HG3 . 19395 1 1431 . 1 1 157 157 ARG HD2 H 1 3.189 0.000 . . . . . A 157 ARG HD2 . 19395 1 1432 . 1 1 157 157 ARG HD3 H 1 3.189 0.000 . . . . . A 157 ARG HD3 . 19395 1 1433 . 1 1 157 157 ARG CA C 13 58.022 0.072 . . . . . A 157 ARG CA . 19395 1 1434 . 1 1 157 157 ARG CB C 13 30.769 0.014 . . . . . A 157 ARG CB . 19395 1 1435 . 1 1 157 157 ARG CG C 13 27.200 0.000 . . . . . A 157 ARG CG . 19395 1 1436 . 1 1 157 157 ARG CD C 13 43.324 0.027 . . . . . A 157 ARG CD . 19395 1 1437 . 1 1 157 157 ARG N N 15 117.466 0.046 . . . . . A 157 ARG N . 19395 1 1438 . 1 1 158 158 LEU H H 1 8.123 0.041 . . . . . A 158 LEU H . 19395 1 1439 . 1 1 158 158 LEU HA H 1 4.629 0.006 . . . . . A 158 LEU HA . 19395 1 1440 . 1 1 158 158 LEU HB2 H 1 1.876 0.013 . . . . . A 158 LEU HB2 . 19395 1 1441 . 1 1 158 158 LEU HB3 H 1 1.423 0.019 . . . . . A 158 LEU HB3 . 19395 1 1442 . 1 1 158 158 LEU HG H 1 1.108 0.010 . . . . . A 158 LEU HG . 19395 1 1443 . 1 1 158 158 LEU HD21 H 1 0.971 0.003 . . . . . A 158 LEU HD21 . 19395 1 1444 . 1 1 158 158 LEU HD22 H 1 0.971 0.003 . . . . . A 158 LEU HD22 . 19395 1 1445 . 1 1 158 158 LEU HD23 H 1 0.971 0.003 . . . . . A 158 LEU HD23 . 19395 1 1446 . 1 1 158 158 LEU CA C 13 53.469 0.056 . . . . . A 158 LEU CA . 19395 1 1447 . 1 1 158 158 LEU CB C 13 41.505 0.075 . . . . . A 158 LEU CB . 19395 1 1448 . 1 1 158 158 LEU CG C 13 26.753 0.068 . . . . . A 158 LEU CG . 19395 1 1449 . 1 1 158 158 LEU CD2 C 13 23.425 0.067 . . . . . A 158 LEU CD2 . 19395 1 1450 . 1 1 158 158 LEU N N 15 117.973 0.008 . . . . . A 158 LEU N . 19395 1 1451 . 1 1 161 161 LYS H H 1 7.856 0.003 . . . . . A 161 LYS H . 19395 1 1452 . 1 1 161 161 LYS HA H 1 4.113 0.008 . . . . . A 161 LYS HA . 19395 1 1453 . 1 1 161 161 LYS HB2 H 1 1.704 0.015 . . . . . A 161 LYS HB2 . 19395 1 1454 . 1 1 161 161 LYS HB3 H 1 1.613 0.007 . . . . . A 161 LYS HB3 . 19395 1 1455 . 1 1 161 161 LYS HG2 H 1 1.288 0.012 . . . . . A 161 LYS HG2 . 19395 1 1456 . 1 1 161 161 LYS HG3 H 1 1.288 0.012 . . . . . A 161 LYS HG3 . 19395 1 1457 . 1 1 161 161 LYS HE2 H 1 2.973 0.018 . . . . . A 161 LYS HE2 . 19395 1 1458 . 1 1 161 161 LYS HE3 H 1 2.973 0.018 . . . . . A 161 LYS HE3 . 19395 1 1459 . 1 1 161 161 LYS CA C 13 56.487 0.054 . . . . . A 161 LYS CA . 19395 1 1460 . 1 1 161 161 LYS CB C 13 33.174 0.049 . . . . . A 161 LYS CB . 19395 1 1461 . 1 1 161 161 LYS CG C 13 24.309 0.045 . . . . . A 161 LYS CG . 19395 1 1462 . 1 1 161 161 LYS CD C 13 29.148 0.022 . . . . . A 161 LYS CD . 19395 1 1463 . 1 1 161 161 LYS CE C 13 42.158 0.034 . . . . . A 161 LYS CE . 19395 1 1464 . 1 1 162 162 ASP H H 1 7.878 0.009 . . . . . A 162 ASP H . 19395 1 1465 . 1 1 162 162 ASP HA H 1 4.361 0.007 . . . . . A 162 ASP HA . 19395 1 1466 . 1 1 162 162 ASP HB2 H 1 2.646 0.030 . . . . . A 162 ASP HB2 . 19395 1 1467 . 1 1 162 162 ASP HB3 H 1 2.531 0.002 . . . . . A 162 ASP HB3 . 19395 1 1468 . 1 1 162 162 ASP CA C 13 55.918 0.089 . . . . . A 162 ASP CA . 19395 1 1469 . 1 1 162 162 ASP CB C 13 42.238 0.078 . . . . . A 162 ASP CB . 19395 1 1470 . 1 1 162 162 ASP N N 15 126.811 0.051 . . . . . A 162 ASP N . 19395 1 stop_ save_