data_19079 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19079 _Entry.Title ; Solution structure of the 2A proteinase from a common cold agent, human rhinovirus RV-C02, strain W12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-07 _Entry.Accession_date 2013-03-07 _Entry.Last_release_date . _Entry.Original_release_date . _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, 15 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 Woonghee Lee . . . 19079 2 Ronnie Frederick . . . 19079 3 Marco Tonelli . . . 19079 4 Andrew Troupis . T. . 19079 5 Nichole Reinin . . . 19079 6 Fabian Suchy . P. . 19079 7 Kylie Moyer . . . 19079 8 Kelly Watters . . . 19079 9 David Aceti . . . 19079 10 Ann Palmenberg . C. . 19079 11 John Markley . L. . 19079 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' . 19079 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '2A proteinase' . 19079 'Cysteine proteinase' . 19079 'Human Rhinovirus C' . 19079 'NMR structure' . 19079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 515 19079 '15N chemical shifts' 125 19079 '1H chemical shifts' 845 19079 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 2 . . 2014-06-27 2013-03-07 update BMRB 'update entry citation' 19079 1 . . 2014-03-14 2013-03-07 original author 'original release' 19079 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19079 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24937088 _Citation.Full_citation . _Citation.Title 'Solution Structure of the 2A Protease from a Common Cold Agent, Human Rhinovirus C2, Strain W12.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 6 _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 e97198 _Citation.Page_last e97198 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Woonghee Lee . . . 19079 1 2 Kelly Watters . E. . 19079 1 3 Andrew Troupis . T. . 19079 1 4 Nichole Reinen . M. . 19079 1 5 Fabian Suchy . P. . 19079 1 6 Kylie Moyer . L. . 19079 1 7 Ronnie Frederick . O. . 19079 1 8 Marco Tonelli . . . 19079 1 9 David Aceti . J. . 19079 1 10 Ann Palmenberg . C. . 19079 1 11 John Markley . L. . 19079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19079 _Assembly.ID 1 _Assembly.Name '2A proteinase from a common cold agent, human rhinovirus RV-C02, strain W12' _Assembly.BMRB_code . _Assembly.Number_of_components 15 _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 2A_proteinase 1 $2A_proteinase A . yes native no no . . . 19079 1 2 5-BENZYL-1,3-THIAZOL-2-AMINE_1 3 $entity_LL2 C . yes native no no . . . 19079 1 3 LL5_1 4 $entity_LL5 D . yes native no no . . . 19079 1 4 LL5_2 4 $entity_LL5 E . yes native no no . . . 19079 1 5 LL5_3 4 $entity_LL5 F . yes native no no . . . 19079 1 6 LL5_4 4 $entity_LL5 G . yes native no no . . . 19079 1 7 LL5_5 4 $entity_LL5 H . yes native no no . . . 19079 1 8 LL5_6 4 $entity_LL5 I . yes native no no . . . 19079 1 9 LL5_7 4 $entity_LL5 J . yes native no no . . . 19079 1 10 LL5_8 4 $entity_LL5 K . yes native no no . . . 19079 1 11 LL5_9 4 $entity_LL5 L . yes native no no . . . 19079 1 12 LL5_10 4 $entity_LL5 M . yes native no no . . . 19079 1 13 LL5_11 4 $entity_LL5 N . yes native no no . . . 19079 1 14 5-BENZYL-1,3-THIAZOL-2-AMINE_2 3 $entity_LL2 O . yes native no no . . . 19079 1 15 'ZINC ION' 2 $entity_ZN P . yes native no no . . . 19079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2A_proteinase _Entity.Sf_category entity _Entity.Sf_framecode 2A_proteinase _Entity.Entry_ID 19079 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 2A_proteinase _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 ; GPSDLFVHTEQAIYKNAHLT TPNDQTILLALTADLQIDGC DQPGPDNIPDCDCTSGCYYS RSLDRYIPVECEAHDWYPVE ETQYYPKHIQYNLLIGEGPC VPGDAGGKLLCRHGVIGIIT AGGDGHVAFTDLRPYNIKAT SQ ; _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 142 _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 15552.405 _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 2M5T . "Solution Structure Of The 2a Proteinase From A Common Cold Agent, Human Rhinovirus Rv-c02, Strain W12" . . . . . 100.00 142 100.00 100.00 5.64e-99 . . . . 19079 1 2 no GB ABQ51392 . "polyprotein [Human rhinovirus NAT045]" . . . . . 100.00 2144 99.30 99.30 4.21e-91 . . . . 19079 1 3 no GB AET25086 . "polyprotein, partial [Rhinovirus C]" . . . . . 100.00 2107 99.30 99.30 3.72e-91 . . . . 19079 1 4 no GB AET72466 . "polyprotein, partial [Rhinovirus C]" . . . . . 100.00 2089 98.59 99.30 1.07e-90 . . . . 19079 1 5 no GB AET85046 . "polyprotein, partial [Rhinovirus C]" . . . . . 100.00 2096 98.59 99.30 1.20e-90 . . . . 19079 1 6 no GB AFD64770 . "polyprotein [Rhinovirus C]" . . . . . 100.00 2144 98.59 98.59 2.37e-90 . . . . 19079 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 1 GLY . 19079 1 2 2 PRO . 19079 1 3 3 SER . 19079 1 4 4 ASP . 19079 1 5 5 LEU . 19079 1 6 6 PHE . 19079 1 7 7 VAL . 19079 1 8 8 HIS . 19079 1 9 9 THR . 19079 1 10 10 GLU . 19079 1 11 11 GLN . 19079 1 12 12 ALA . 19079 1 13 13 ILE . 19079 1 14 14 TYR . 19079 1 15 15 LYS . 19079 1 16 16 ASN . 19079 1 17 17 ALA . 19079 1 18 18 HIS . 19079 1 19 19 LEU . 19079 1 20 20 THR . 19079 1 21 21 THR . 19079 1 22 22 PRO . 19079 1 23 23 ASN . 19079 1 24 24 ASP . 19079 1 25 25 GLN . 19079 1 26 26 THR . 19079 1 27 27 ILE . 19079 1 28 28 LEU . 19079 1 29 29 LEU . 19079 1 30 30 ALA . 19079 1 31 31 LEU . 19079 1 32 32 THR . 19079 1 33 33 ALA . 19079 1 34 34 ASP . 19079 1 35 35 LEU . 19079 1 36 36 GLN . 19079 1 37 37 ILE . 19079 1 38 38 ASP . 19079 1 39 39 GLY . 19079 1 40 40 CYS . 19079 1 41 41 ASP . 19079 1 42 42 GLN . 19079 1 43 43 PRO . 19079 1 44 44 GLY . 19079 1 45 45 PRO . 19079 1 46 46 ASP . 19079 1 47 47 ASN . 19079 1 48 48 ILE . 19079 1 49 49 PRO . 19079 1 50 50 ASP . 19079 1 51 51 CYS . 19079 1 52 52 ASP . 19079 1 53 53 CYS . 19079 1 54 54 THR . 19079 1 55 55 SER . 19079 1 56 56 GLY . 19079 1 57 57 CYS . 19079 1 58 58 TYR . 19079 1 59 59 TYR . 19079 1 60 60 SER . 19079 1 61 61 ARG . 19079 1 62 62 SER . 19079 1 63 63 LEU . 19079 1 64 64 ASP . 19079 1 65 65 ARG . 19079 1 66 66 TYR . 19079 1 67 67 ILE . 19079 1 68 68 PRO . 19079 1 69 69 VAL . 19079 1 70 70 GLU . 19079 1 71 71 CYS . 19079 1 72 72 GLU . 19079 1 73 73 ALA . 19079 1 74 74 HIS . 19079 1 75 75 ASP . 19079 1 76 76 TRP . 19079 1 77 77 TYR . 19079 1 78 78 PRO . 19079 1 79 79 VAL . 19079 1 80 80 GLU . 19079 1 81 81 GLU . 19079 1 82 82 THR . 19079 1 83 83 GLN . 19079 1 84 84 TYR . 19079 1 85 85 TYR . 19079 1 86 86 PRO . 19079 1 87 87 LYS . 19079 1 88 88 HIS . 19079 1 89 89 ILE . 19079 1 90 90 GLN . 19079 1 91 91 TYR . 19079 1 92 92 ASN . 19079 1 93 93 LEU . 19079 1 94 94 LEU . 19079 1 95 95 ILE . 19079 1 96 96 GLY . 19079 1 97 97 GLU . 19079 1 98 98 GLY . 19079 1 99 99 PRO . 19079 1 100 100 CYS . 19079 1 101 101 VAL . 19079 1 102 102 PRO . 19079 1 103 103 GLY . 19079 1 104 104 ASP . 19079 1 105 105 ALA . 19079 1 106 106 GLY . 19079 1 107 107 GLY . 19079 1 108 108 LYS . 19079 1 109 109 LEU . 19079 1 110 110 LEU . 19079 1 111 111 CYS . 19079 1 112 112 ARG . 19079 1 113 113 HIS . 19079 1 114 114 GLY . 19079 1 115 115 VAL . 19079 1 116 116 ILE . 19079 1 117 117 GLY . 19079 1 118 118 ILE . 19079 1 119 119 ILE . 19079 1 120 120 THR . 19079 1 121 121 ALA . 19079 1 122 122 GLY . 19079 1 123 123 GLY . 19079 1 124 124 ASP . 19079 1 125 125 GLY . 19079 1 126 126 HIS . 19079 1 127 127 VAL . 19079 1 128 128 ALA . 19079 1 129 129 PHE . 19079 1 130 130 THR . 19079 1 131 131 ASP . 19079 1 132 132 LEU . 19079 1 133 133 ARG . 19079 1 134 134 PRO . 19079 1 135 135 TYR . 19079 1 136 136 ASN . 19079 1 137 137 ILE . 19079 1 138 138 LYS . 19079 1 139 139 ALA . 19079 1 140 140 THR . 19079 1 141 141 SER . 19079 1 142 142 GLN . 19079 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 . GLY 1 1 19079 1 . PRO 2 2 19079 1 . SER 3 3 19079 1 . ASP 4 4 19079 1 . LEU 5 5 19079 1 . PHE 6 6 19079 1 . VAL 7 7 19079 1 . HIS 8 8 19079 1 . THR 9 9 19079 1 . GLU 10 10 19079 1 . GLN 11 11 19079 1 . ALA 12 12 19079 1 . ILE 13 13 19079 1 . TYR 14 14 19079 1 . LYS 15 15 19079 1 . ASN 16 16 19079 1 . ALA 17 17 19079 1 . HIS 18 18 19079 1 . LEU 19 19 19079 1 . THR 20 20 19079 1 . THR 21 21 19079 1 . PRO 22 22 19079 1 . ASN 23 23 19079 1 . ASP 24 24 19079 1 . GLN 25 25 19079 1 . THR 26 26 19079 1 . ILE 27 27 19079 1 . LEU 28 28 19079 1 . LEU 29 29 19079 1 . ALA 30 30 19079 1 . LEU 31 31 19079 1 . THR 32 32 19079 1 . ALA 33 33 19079 1 . ASP 34 34 19079 1 . LEU 35 35 19079 1 . GLN 36 36 19079 1 . ILE 37 37 19079 1 . ASP 38 38 19079 1 . GLY 39 39 19079 1 . CYS 40 40 19079 1 . ASP 41 41 19079 1 . GLN 42 42 19079 1 . PRO 43 43 19079 1 . GLY 44 44 19079 1 . PRO 45 45 19079 1 . ASP 46 46 19079 1 . ASN 47 47 19079 1 . ILE 48 48 19079 1 . PRO 49 49 19079 1 . ASP 50 50 19079 1 . CYS 51 51 19079 1 . ASP 52 52 19079 1 . CYS 53 53 19079 1 . THR 54 54 19079 1 . SER 55 55 19079 1 . GLY 56 56 19079 1 . CYS 57 57 19079 1 . TYR 58 58 19079 1 . TYR 59 59 19079 1 . SER 60 60 19079 1 . ARG 61 61 19079 1 . SER 62 62 19079 1 . LEU 63 63 19079 1 . ASP 64 64 19079 1 . ARG 65 65 19079 1 . TYR 66 66 19079 1 . ILE 67 67 19079 1 . PRO 68 68 19079 1 . VAL 69 69 19079 1 . GLU 70 70 19079 1 . CYS 71 71 19079 1 . GLU 72 72 19079 1 . ALA 73 73 19079 1 . HIS 74 74 19079 1 . ASP 75 75 19079 1 . TRP 76 76 19079 1 . TYR 77 77 19079 1 . PRO 78 78 19079 1 . VAL 79 79 19079 1 . GLU 80 80 19079 1 . GLU 81 81 19079 1 . THR 82 82 19079 1 . GLN 83 83 19079 1 . TYR 84 84 19079 1 . TYR 85 85 19079 1 . PRO 86 86 19079 1 . LYS 87 87 19079 1 . HIS 88 88 19079 1 . ILE 89 89 19079 1 . GLN 90 90 19079 1 . TYR 91 91 19079 1 . ASN 92 92 19079 1 . LEU 93 93 19079 1 . LEU 94 94 19079 1 . ILE 95 95 19079 1 . GLY 96 96 19079 1 . GLU 97 97 19079 1 . GLY 98 98 19079 1 . PRO 99 99 19079 1 . CYS 100 100 19079 1 . VAL 101 101 19079 1 . PRO 102 102 19079 1 . GLY 103 103 19079 1 . ASP 104 104 19079 1 . ALA 105 105 19079 1 . GLY 106 106 19079 1 . GLY 107 107 19079 1 . LYS 108 108 19079 1 . LEU 109 109 19079 1 . LEU 110 110 19079 1 . CYS 111 111 19079 1 . ARG 112 112 19079 1 . HIS 113 113 19079 1 . GLY 114 114 19079 1 . VAL 115 115 19079 1 . ILE 116 116 19079 1 . GLY 117 117 19079 1 . ILE 118 118 19079 1 . ILE 119 119 19079 1 . THR 120 120 19079 1 . ALA 121 121 19079 1 . GLY 122 122 19079 1 . GLY 123 123 19079 1 . ASP 124 124 19079 1 . GLY 125 125 19079 1 . HIS 126 126 19079 1 . VAL 127 127 19079 1 . ALA 128 128 19079 1 . PHE 129 129 19079 1 . THR 130 130 19079 1 . ASP 131 131 19079 1 . LEU 132 132 19079 1 . ARG 133 133 19079 1 . PRO 134 134 19079 1 . TYR 135 135 19079 1 . ASN 136 136 19079 1 . ILE 137 137 19079 1 . LYS 138 138 19079 1 . ALA 139 139 19079 1 . THR 140 140 19079 1 . SER 141 141 19079 1 . GLN 142 142 19079 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19079 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 19079 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 19079 2 ZN 'Three letter code' 19079 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 ZN $chem_comp_ZN 19079 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 ZN ZN 19079 2 stop_ save_ save_entity_LL2 _Entity.Sf_category entity _Entity.Sf_framecode entity_LL2 _Entity.Entry_ID 19079 _Entity.ID 3 _Entity.BMRB_code LL2 _Entity.Name 5-benzyl-1,3-thiazol-2-amine _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 LL2 _Entity.Nonpolymer_comp_label $chem_comp_LL2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 190.265 _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 5-benzyl-1,3-thiazol-2-amine BMRB 19079 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5-benzyl-1,3-thiazol-2-amine BMRB 19079 3 LL2 'Three letter code' 19079 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 LL2 $chem_comp_LL2 19079 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 LL2 C1 19079 3 2 1 LL2 C11 19079 3 3 1 LL2 C12 19079 3 4 1 LL2 C13 19079 3 5 1 LL2 C2 19079 3 6 1 LL2 C3 19079 3 7 1 LL2 C5 19079 3 8 1 LL2 C7 19079 3 9 1 LL2 C8 19079 3 10 1 LL2 C9 19079 3 11 1 LL2 H11 19079 3 12 1 LL2 H12 19079 3 13 1 LL2 H13 19079 3 14 1 LL2 H2 19079 3 15 1 LL2 H2A 19079 3 16 1 LL2 H3 19079 3 17 1 LL2 H8 19079 3 18 1 LL2 H9 19079 3 19 1 LL2 HN10 19079 3 20 1 LL2 HN1A 19079 3 21 1 LL2 N10 19079 3 22 1 LL2 N6 19079 3 23 1 LL2 S4 19079 3 stop_ save_ save_entity_LL5 _Entity.Sf_category entity _Entity.Sf_framecode entity_LL5 _Entity.Entry_ID 19079 _Entity.ID 4 _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 no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 19079 4 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 19079 4 LL5 'Three letter code' 19079 4 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 19079 4 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 19079 4 2 1 LL5 C19 19079 4 3 1 LL5 C2 19079 4 4 1 LL5 C20 19079 4 5 1 LL5 C21 19079 4 6 1 LL5 C22 19079 4 7 1 LL5 C24 19079 4 8 1 LL5 C27 19079 4 9 1 LL5 C29 19079 4 10 1 LL5 C3 19079 4 11 1 LL5 C30 19079 4 12 1 LL5 C31 19079 4 13 1 LL5 C4 19079 4 14 1 LL5 C5 19079 4 15 1 LL5 C6 19079 4 16 1 LL5 C7 19079 4 17 1 LL5 H19 19079 4 18 1 LL5 H2 19079 4 19 1 LL5 H20 19079 4 20 1 LL5 H21 19079 4 21 1 LL5 H21A 19079 4 22 1 LL5 H21B 19079 4 23 1 LL5 H22 19079 4 24 1 LL5 H22A 19079 4 25 1 LL5 H22B 19079 4 26 1 LL5 H29 19079 4 27 1 LL5 H2A 19079 4 28 1 LL5 H3 19079 4 29 1 LL5 H30 19079 4 30 1 LL5 H31 19079 4 31 1 LL5 H3A 19079 4 32 1 LL5 H4 19079 4 33 1 LL5 H5 19079 4 34 1 LL5 H5A 19079 4 35 1 LL5 H6 19079 4 36 1 LL5 H6A 19079 4 37 1 LL5 HN33 19079 4 38 1 LL5 HN3A 19079 4 39 1 LL5 N1 19079 4 40 1 LL5 N23 19079 4 41 1 LL5 N25 19079 4 42 1 LL5 N33 19079 4 43 1 LL5 O26 19079 4 44 1 LL5 O32 19079 4 45 1 LL5 S28 19079 4 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 19079 _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 $2A_proteinase . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens W12 . . . . . . . . . . . . . . . RV-C02 . . . . 19079 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 19079 _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 $2A_proteinase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pE-SUMO Kan' . . . . . . 19079 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 19079 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 InChI=1S/Zn/q+2 InChI InChI 1.03 19079 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19079 ZN [Zn++] SMILES CACTVS 3.341 19079 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19079 ZN [Zn+2] SMILES ACDLabs 10.04 19079 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19079 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19079 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 19079 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19079 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19079 ZN stop_ save_ save_chem_comp_LL5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LL5 _Chem_comp.Entry_ID 19079 _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 no _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 19079 LL5 CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19079 LL5 CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3 SMILES_CANONICAL CACTVS 3.370 19079 LL5 CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3 SMILES CACTVS 3.370 19079 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 19079 LL5 O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C SMILES ACDLabs 12.01 19079 LL5 XUGKZTMKTMWUPY-ZDUSSCGKSA-N InChIKey InChI 1.03 19079 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 19079 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 19079 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 . 19079 LL5 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 37.656 . 60.493 . 12.576 . -5.755 -1.036 0.155 2 . 19079 LL5 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 38.823 . 60.761 . 13.575 . -6.718 -1.519 1.242 3 . 19079 LL5 C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 36.486 . 59.759 . 13.301 . -4.953 0.157 0.678 4 . 19079 LL5 N33 N33 N33 N33 . N . . N 0 . . . 1 no no . . . . 36.890 . 58.319 . 13.254 . -5.875 1.195 1.157 5 . 19079 LL5 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 35.177 . 59.969 . 12.515 . -4.101 0.715 -0.433 6 . 19079 LL5 O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 34.854 . 59.272 . 11.529 . -4.507 1.643 -1.100 7 . 19079 LL5 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 34.306 . 60.894 . 12.856 . -2.889 0.184 -0.686 8 . 19079 LL5 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 34.536 . 61.889 . 13.937 . -2.082 0.663 -1.816 9 . 19079 LL5 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 34.750 . 63.227 . 13.202 . -0.696 1.063 -1.298 10 . 19079 LL5 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 33.094 . 61.142 . 12.042 . -2.346 -0.882 0.168 11 . 19079 LL5 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 33.180 . 62.540 . 11.385 . -0.958 -0.462 0.659 12 . 19079 LL5 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 33.474 . 63.619 . 12.487 . -0.080 -0.116 -0.540 13 . 19079 LL5 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 33.648 . 64.966 . 11.807 . 1.297 0.266 -0.062 14 . 19079 LL5 N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . 33.288 . 66.072 . 12.334 . 2.421 -0.330 -0.373 15 . 19079 LL5 O26 O26 O26 O26 . O . . N 0 . . . 1 yes no . . . . 34.194 . 65.137 . 10.621 . 1.601 1.279 0.756 16 . 19079 LL5 N25 N25 N25 N25 . N . . N 0 . . . 1 yes no . . . . 34.202 . 66.600 . 10.421 . 2.798 1.316 0.946 17 . 19079 LL5 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 33.582 . 67.079 . 11.476 . 3.388 0.352 0.284 18 . 19079 LL5 C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 33.353 . 68.399 . 11.714 . 4.837 0.064 0.258 19 . 19079 LL5 C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . 33.060 . 68.968 . 12.862 . 5.781 0.760 0.922 20 . 19079 LL5 C30 C30 C30 C30 . C . . N 0 . . . 1 yes no . . . . 33.007 . 70.337 . 12.688 . 7.069 0.302 0.743 21 . 19079 LL5 C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 33.225 . 70.903 . 11.454 . 7.185 -0.762 -0.059 22 . 19079 LL5 S28 S28 S28 S28 . S . . N 0 . . . 1 yes no . . . . 33.550 . 69.588 . 10.497 . 5.596 -1.246 -0.637 23 . 19079 LL5 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 37.953 . 62.201 . 11.310 . -4.175 -2.418 0.640 24 . 19079 LL5 H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . 36.388 . 61.352 . 11.072 . -5.373 -3.047 -0.516 25 . 19079 LL5 H22B H22B H22B H22B . H . . N 0 . . . 0 no no . . . . 36.640 . 62.383 . 12.521 . -4.165 -1.852 -1.048 26 . 19079 LL5 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 38.111 . 59.861 . 11.799 . -6.323 -0.734 -0.725 27 . 19079 LL5 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 39.117 . 59.817 . 14.058 . -6.150 -1.821 2.122 28 . 19079 LL5 H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 39.683 . 61.177 . 13.030 . -7.399 -0.711 1.508 29 . 19079 LL5 H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 38.492 . 61.477 . 14.341 . -7.289 -2.369 0.869 30 . 19079 LL5 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 36.312 . 60.121 . 14.325 . -4.312 -0.168 1.498 31 . 19079 LL5 HN33 HN33 HN33 HN33 . H . . N 0 . . . 0 no no . . . . 36.191 . 57.761 . 13.702 . -5.369 1.966 1.567 32 . 19079 LL5 HN3A HN3A HN3A HN3A . H . . N 0 . . . 0 no no . . . . 36.986 . 58.031 . 12.301 . -6.479 1.512 0.415 33 . 19079 LL5 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 33.671 . 61.944 . 14.614 . -1.980 -0.131 -2.555 34 . 19079 LL5 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 35.418 . 61.623 . 14.538 . -2.567 1.526 -2.271 35 . 19079 LL5 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 35.017 . 64.007 . 13.930 . -0.056 1.329 -2.139 36 . 19079 LL5 H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 35.562 . 63.117 . 12.469 . -0.791 1.917 -0.628 37 . 19079 LL5 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 33.018 . 60.375 . 11.258 . -3.005 -1.036 1.023 38 . 19079 LL5 H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 32.205 . 61.097 . 12.689 . -2.269 -1.806 -0.405 39 . 19079 LL5 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 33.990 . 62.546 . 10.641 . -1.049 0.410 1.308 40 . 19079 LL5 H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 32.225 . 62.772 . 10.890 . -0.504 -1.283 1.214 41 . 19079 LL5 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 32.650 . 63.682 . 13.212 . -0.009 -0.981 -1.200 42 . 19079 LL5 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 32.888 . 68.448 . 13.793 . 5.548 1.611 1.545 43 . 19079 LL5 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 32.791 . 70.973 . 13.534 . 7.921 0.767 1.216 44 . 19079 LL5 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 33.193 . 71.946 . 11.176 . 8.114 -1.252 -0.311 45 . 19079 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 . 19079 LL5 2 . SING C22 H22 no N 2 . 19079 LL5 3 . SING C22 H22A no N 3 . 19079 LL5 4 . SING C22 H22B no N 4 . 19079 LL5 5 . SING C20 C19 no N 5 . 19079 LL5 6 . SING C20 C21 no N 6 . 19079 LL5 7 . SING C20 H20 no N 7 . 19079 LL5 8 . SING C21 H21 no N 8 . 19079 LL5 9 . SING C21 H21A no N 9 . 19079 LL5 10 . SING C21 H21B no N 10 . 19079 LL5 11 . SING C7 C19 no N 11 . 19079 LL5 12 . SING N33 C19 no N 12 . 19079 LL5 13 . SING C19 H19 no N 13 . 19079 LL5 14 . SING N33 HN33 no N 14 . 19079 LL5 15 . SING N33 HN3A no N 15 . 19079 LL5 16 . DOUB O32 C7 no N 16 . 19079 LL5 17 . SING C7 N1 no N 17 . 19079 LL5 18 . SING C6 N1 no N 18 . 19079 LL5 19 . SING N1 C2 no N 19 . 19079 LL5 20 . SING C3 C2 no N 20 . 19079 LL5 21 . SING C2 H2 no N 21 . 19079 LL5 22 . SING C2 H2A no N 22 . 19079 LL5 23 . SING C4 C3 no N 23 . 19079 LL5 24 . SING C3 H3 no N 24 . 19079 LL5 25 . SING C3 H3A no N 25 . 19079 LL5 26 . SING C5 C6 no N 26 . 19079 LL5 27 . SING C6 H6 no N 27 . 19079 LL5 28 . SING C6 H6A no N 28 . 19079 LL5 29 . SING C5 C4 no N 29 . 19079 LL5 30 . SING C5 H5 no N 30 . 19079 LL5 31 . SING C5 H5A no N 31 . 19079 LL5 32 . SING C14 C4 no N 32 . 19079 LL5 33 . SING C4 H4 no N 33 . 19079 LL5 34 . SING O26 C14 yes N 34 . 19079 LL5 35 . DOUB C14 N23 yes N 35 . 19079 LL5 36 . SING C24 N23 yes N 36 . 19079 LL5 37 . SING N25 O26 yes N 37 . 19079 LL5 38 . DOUB N25 C24 yes N 38 . 19079 LL5 39 . SING C24 C27 yes N 39 . 19079 LL5 40 . SING S28 C27 yes N 40 . 19079 LL5 41 . DOUB C27 C31 yes N 41 . 19079 LL5 42 . SING C30 C31 yes N 42 . 19079 LL5 43 . SING C31 H31 no N 43 . 19079 LL5 44 . DOUB C29 C30 yes N 44 . 19079 LL5 45 . SING C30 H30 no N 45 . 19079 LL5 46 . SING S28 C29 yes N 46 . 19079 LL5 47 . SING C29 H29 no N 47 . 19079 LL5 stop_ save_ save_chem_comp_LL2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LL2 _Chem_comp.Entry_ID 19079 _Chem_comp.ID LL2 _Chem_comp.Provenance PDB _Chem_comp.Name 5-benzyl-1,3-thiazol-2-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LL2 _Chem_comp.PDB_code LL2 _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 LL2 _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12) _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 5-Benzyl-thiazol-2-ylmaine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H10 N2 S' _Chem_comp.Formula_weight 190.265 _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 3DND _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 c1ccc(cc1)Cc2cnc(s2)N SMILES 'OpenEye OEToolkits' 1.5.0 19079 LL2 c1ccc(cc1)Cc2cnc(s2)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19079 LL2 FJIMLXBJUVLMMN-UHFFFAOYSA-N InChIKey InChI 1.03 19079 LL2 InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12) InChI InChI 1.03 19079 LL2 n1cc(sc1N)Cc2ccccc2 SMILES ACDLabs 10.04 19079 LL2 Nc1sc(Cc2ccccc2)cn1 SMILES CACTVS 3.341 19079 LL2 Nc1sc(Cc2ccccc2)cn1 SMILES_CANONICAL CACTVS 3.341 19079 LL2 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 5-benzyl-1,3-thiazol-2-amine 'SYSTEMATIC NAME' ACDLabs 10.04 19079 LL2 5-(phenylmethyl)-1,3-thiazol-2-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19079 LL2 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 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 8.910 . 9.983 . 3.043 . -2.075 -1.146 0.413 1 . 19079 LL2 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 9.668 . 8.991 . 2.390 . -3.149 -1.388 -0.423 2 . 19079 LL2 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 10.144 . 7.873 . 3.096 . -3.802 -0.332 -1.032 3 . 19079 LL2 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 9.837 . 7.805 . 4.464 . -3.380 0.965 -0.806 4 . 19079 LL2 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 9.087 . 8.797 . 5.139 . -2.306 1.206 0.031 5 . 19079 LL2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 8.613 . 9.908 . 4.423 . -1.653 0.151 0.639 6 . 19079 LL2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 7.784 . 11.015 . 5.123 . -0.482 0.415 1.551 7 . 19079 LL2 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 6.295 . 10.829 . 4.747 . 0.792 0.408 0.746 8 . 19079 LL2 S4 S4 S4 S4 . S . . N 0 . . . 1 yes no . . . . 5.885 . 10.823 . 3.145 . 1.804 -0.997 0.422 9 . 19079 LL2 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 5.143 . 10.646 . 5.471 . 1.347 1.464 0.151 10 . 19079 LL2 N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . 3.972 . 10.487 . 4.748 . 2.468 1.203 -0.498 11 . 19079 LL2 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 4.189 . 10.552 . 3.397 . 2.883 -0.026 -0.480 12 . 19079 LL2 N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 3.297 . 10.444 . 2.410 . 4.032 -0.485 -1.104 13 . 19079 LL2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 8.545 . 10.825 . 2.473 . -1.568 -1.970 0.893 14 . 19079 LL2 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 9.885 . 9.091 . 1.337 . -3.478 -2.401 -0.600 15 . 19079 LL2 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 10.720 . 7.101 . 2.608 . -4.641 -0.521 -1.686 16 . 19079 LL2 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 10.190 . 6.955 . 5.028 . -3.889 1.789 -1.283 17 . 19079 LL2 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 8.881 . 8.701 . 6.195 . -1.977 2.220 0.207 18 . 19079 LL2 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 7.905 . 10.937 . 6.214 . -0.605 1.387 2.028 19 . 19079 LL2 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 8.132 . 12.007 . 4.798 . -0.434 -0.362 2.314 20 . 19079 LL2 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 5.149 . 10.627 . 6.551 . 0.915 2.453 0.195 21 . 19079 LL2 HN10 HN10 HN10 HN10 . H . . N 0 . . . 0 no no . . . . 2.375 . 10.417 . 2.795 . 4.274 -1.423 -1.046 22 . 19079 LL2 HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . 3.380 . 11.231 . 1.799 . 4.595 0.131 -1.598 23 . 19079 LL2 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 . DOUB C8 C11 yes N 1 . 19079 LL2 2 . SING C8 C5 yes N 2 . 19079 LL2 3 . SING C11 C13 yes N 3 . 19079 LL2 4 . DOUB C13 C12 yes N 4 . 19079 LL2 5 . SING C12 C9 yes N 5 . 19079 LL2 6 . DOUB C9 C5 yes N 6 . 19079 LL2 7 . SING C5 C2 no N 7 . 19079 LL2 8 . SING C2 C1 no N 8 . 19079 LL2 9 . SING C1 S4 yes N 9 . 19079 LL2 10 . DOUB C1 C3 yes N 10 . 19079 LL2 11 . SING S4 C7 yes N 11 . 19079 LL2 12 . SING C3 N6 yes N 12 . 19079 LL2 13 . DOUB N6 C7 yes N 13 . 19079 LL2 14 . SING C7 N10 no N 14 . 19079 LL2 15 . SING C8 H8 no N 15 . 19079 LL2 16 . SING C11 H11 no N 16 . 19079 LL2 17 . SING C13 H13 no N 17 . 19079 LL2 18 . SING C12 H12 no N 18 . 19079 LL2 19 . SING C9 H9 no N 19 . 19079 LL2 20 . SING C2 H2 no N 20 . 19079 LL2 21 . SING C2 H2A no N 21 . 19079 LL2 22 . SING C3 H3 no N 22 . 19079 LL2 23 . SING N10 HN10 no N 23 . 19079 LL2 24 . SING N10 HN1A no N 24 . 19079 LL2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19079 _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 MES 'natural abundance' . . . . . . 10 . . mM . . . . 19079 1 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 19079 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 19079 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19079 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19079 1 6 2A_proteinase 'natural abundance' . . 1 $2A_proteinase . . . . . mM . . . . 19079 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 19079 _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 6.5 . pH 19079 1 pressure 1 . atm 19079 1 temperature 313 . K 19079 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 19079 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19079 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19079 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19079 _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 Varian VNMRS . 600 . . . 19079 1 2 spectrometer_2 Varian VNMRS . 800 . . . 19079 1 3 spectrometer_3 Varian VNMRS . 900 . . . 19079 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 19079 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using a combination of NOE constraints, dihedral angle constraints and hydrogen bond constraints.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19079 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19079 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19079 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 10 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 12 '3D H(C)CH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19079 1 14 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19079 1 15 '3D (H)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19079 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19079 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19079 _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 water carbons . . . . ppm 0 internal direct 1 . . . . . . . . . 19079 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . . . . . 19079 1 N 15 water nitrogen . . . . ppm 0 internal direct 1 . . . . . . . . . 19079 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 19079 _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 '2D 1H-15N HSQC' . . . 19079 1 2 '2D 1H-13C HSQC' . . . 19079 1 3 '3D HNCACB' . . . 19079 1 4 '3D HNCO' . . . 19079 1 5 '3D HN(CA)CO' . . . 19079 1 6 '3D HNCA' . . . 19079 1 7 '3D HN(CO)CA' . . . 19079 1 8 '3D CBCA(CO)NH' . . . 19079 1 9 '3D HBHA(CO)NH' . . . 19079 1 10 '3D C(CO)NH' . . . 19079 1 11 '3D H(CCO)NH' . . . 19079 1 12 '3D H(C)CH-TOCSY' . . . 19079 1 13 '3D 1H-15N NOESY' . . . 19079 1 14 '3D 1H-15N TOCSY' . . . 19079 1 15 '3D (H)CCH-TOCSY' . . . 19079 1 16 '3D 1H-13C NOESY' . . . 19079 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.965 0.000 . . . . . A 1 GLY HA2 . 19079 1 2 . 1 1 1 1 GLY HA3 H 1 3.964 0.000 . . . . . A 1 GLY HA3 . 19079 1 3 . 1 1 1 1 GLY H H 1 7.492 0.001 . . . . . A 1 GLY H1 . 19079 1 4 . 1 1 1 1 GLY CA C 13 45.487 0.005 . . . . . A 1 GLY CA . 19079 1 5 . 1 1 1 1 GLY N N 15 107.856 0.000 . . . . . A 1 GLY N . 19079 1 6 . 1 1 2 2 PRO HA H 1 4.360 0.019 . . . . . A 2 PRO HA . 19079 1 7 . 1 1 2 2 PRO HB2 H 1 1.811 0.002 . . . . . A 2 PRO HB2 . 19079 1 8 . 1 1 2 2 PRO HB3 H 1 1.825 0.010 . . . . . A 2 PRO HB3 . 19079 1 9 . 1 1 2 2 PRO HD2 H 1 4.022 0.015 . . . . . A 2 PRO HD2 . 19079 1 10 . 1 1 2 2 PRO HD3 H 1 4.037 0.000 . . . . . A 2 PRO HD3 . 19079 1 11 . 1 1 2 2 PRO C C 13 178.185 0.000 . . . . . A 2 PRO C . 19079 1 12 . 1 1 2 2 PRO CA C 13 65.722 0.105 . . . . . A 2 PRO CA . 19079 1 13 . 1 1 2 2 PRO CB C 13 33.078 0.123 . . . . . A 2 PRO CB . 19079 1 14 . 1 1 2 2 PRO CG C 13 27.674 0.000 . . . . . A 2 PRO CG . 19079 1 15 . 1 1 2 2 PRO CD C 13 43.696 0.020 . . . . . A 2 PRO CD . 19079 1 16 . 1 1 3 3 SER H H 1 8.494 0.012 . . . . . A 3 SER H . 19079 1 17 . 1 1 3 3 SER HA H 1 3.136 0.007 . . . . . A 3 SER HA . 19079 1 18 . 1 1 3 3 SER HB2 H 1 3.719 0.009 . . . . . A 3 SER HB2 . 19079 1 19 . 1 1 3 3 SER HB3 H 1 3.461 0.005 . . . . . A 3 SER HB3 . 19079 1 20 . 1 1 3 3 SER HG H 1 6.408 0.008 . . . . . A 3 SER HG . 19079 1 21 . 1 1 3 3 SER C C 13 172.101 0.000 . . . . . A 3 SER C . 19079 1 22 . 1 1 3 3 SER CA C 13 57.421 0.059 . . . . . A 3 SER CA . 19079 1 23 . 1 1 3 3 SER CB C 13 62.812 0.058 . . . . . A 3 SER CB . 19079 1 24 . 1 1 3 3 SER N N 15 112.403 0.139 . . . . . A 3 SER N . 19079 1 25 . 1 1 4 4 ASP H H 1 6.841 0.005 . . . . . A 4 ASP H . 19079 1 26 . 1 1 4 4 ASP HA H 1 4.438 0.004 . . . . . A 4 ASP HA . 19079 1 27 . 1 1 4 4 ASP HB2 H 1 2.047 0.014 . . . . . A 4 ASP HB2 . 19079 1 28 . 1 1 4 4 ASP HB3 H 1 2.077 0.006 . . . . . A 4 ASP HB3 . 19079 1 29 . 1 1 4 4 ASP C C 13 177.371 0.023 . . . . . A 4 ASP C . 19079 1 30 . 1 1 4 4 ASP CA C 13 54.800 0.115 . . . . . A 4 ASP CA . 19079 1 31 . 1 1 4 4 ASP CB C 13 41.495 0.135 . . . . . A 4 ASP CB . 19079 1 32 . 1 1 4 4 ASP N N 15 119.024 0.041 . . . . . A 4 ASP N . 19079 1 33 . 1 1 5 5 LEU H H 1 8.781 0.010 . . . . . A 5 LEU H . 19079 1 34 . 1 1 5 5 LEU HA H 1 4.526 0.000 . . . . . A 5 LEU HA . 19079 1 35 . 1 1 5 5 LEU HD11 H 1 0.871 0.012 . . . . . A 5 LEU HD11 . 19079 1 36 . 1 1 5 5 LEU HD12 H 1 0.871 0.012 . . . . . A 5 LEU HD12 . 19079 1 37 . 1 1 5 5 LEU HD13 H 1 0.871 0.012 . . . . . A 5 LEU HD13 . 19079 1 38 . 1 1 5 5 LEU HD21 H 1 0.626 0.014 . . . . . A 5 LEU HD21 . 19079 1 39 . 1 1 5 5 LEU HD22 H 1 0.626 0.014 . . . . . A 5 LEU HD22 . 19079 1 40 . 1 1 5 5 LEU HD23 H 1 0.626 0.014 . . . . . A 5 LEU HD23 . 19079 1 41 . 1 1 5 5 LEU C C 13 176.246 0.000 . . . . . A 5 LEU C . 19079 1 42 . 1 1 5 5 LEU CA C 13 54.010 0.000 . . . . . A 5 LEU CA . 19079 1 43 . 1 1 5 5 LEU CB C 13 40.690 0.000 . . . . . A 5 LEU CB . 19079 1 44 . 1 1 5 5 LEU N N 15 129.426 0.128 . . . . . A 5 LEU N . 19079 1 45 . 1 1 6 6 PHE HA H 1 4.842 0.009 . . . . . A 6 PHE HA . 19079 1 46 . 1 1 6 6 PHE HB2 H 1 3.118 0.002 . . . . . A 6 PHE HB2 . 19079 1 47 . 1 1 6 6 PHE HB3 H 1 3.118 0.003 . . . . . A 6 PHE HB3 . 19079 1 48 . 1 1 6 6 PHE C C 13 174.584 0.004 . . . . . A 6 PHE C . 19079 1 49 . 1 1 6 6 PHE CA C 13 56.782 0.067 . . . . . A 6 PHE CA . 19079 1 50 . 1 1 6 6 PHE CB C 13 39.576 0.150 . . . . . A 6 PHE CB . 19079 1 51 . 1 1 7 7 VAL H H 1 8.586 0.015 . . . . . A 7 VAL H . 19079 1 52 . 1 1 7 7 VAL HA H 1 4.528 0.007 . . . . . A 7 VAL HA . 19079 1 53 . 1 1 7 7 VAL HB H 1 2.110 0.018 . . . . . A 7 VAL HB . 19079 1 54 . 1 1 7 7 VAL HG11 H 1 0.875 0.014 . . . . . A 7 VAL HG11 . 19079 1 55 . 1 1 7 7 VAL HG12 H 1 0.875 0.014 . . . . . A 7 VAL HG12 . 19079 1 56 . 1 1 7 7 VAL HG13 H 1 0.875 0.014 . . . . . A 7 VAL HG13 . 19079 1 57 . 1 1 7 7 VAL HG21 H 1 0.834 0.016 . . . . . A 7 VAL HG21 . 19079 1 58 . 1 1 7 7 VAL HG22 H 1 0.834 0.016 . . . . . A 7 VAL HG22 . 19079 1 59 . 1 1 7 7 VAL HG23 H 1 0.834 0.016 . . . . . A 7 VAL HG23 . 19079 1 60 . 1 1 7 7 VAL C C 13 173.989 0.000 . . . . . A 7 VAL C . 19079 1 61 . 1 1 7 7 VAL CA C 13 61.571 0.139 . . . . . A 7 VAL CA . 19079 1 62 . 1 1 7 7 VAL CB C 13 34.826 0.090 . . . . . A 7 VAL CB . 19079 1 63 . 1 1 7 7 VAL CG1 C 13 23.923 0.046 . . . . . A 7 VAL CG1 . 19079 1 64 . 1 1 7 7 VAL CG2 C 13 21.899 0.150 . . . . . A 7 VAL CG2 . 19079 1 65 . 1 1 7 7 VAL N N 15 118.923 0.083 . . . . . A 7 VAL N . 19079 1 66 . 1 1 8 8 HIS H H 1 10.809 0.009 . . . . . A 8 HIS H . 19079 1 67 . 1 1 8 8 HIS HA H 1 5.997 0.009 . . . . . A 8 HIS HA . 19079 1 68 . 1 1 8 8 HIS HB2 H 1 3.421 0.011 . . . . . A 8 HIS HB2 . 19079 1 69 . 1 1 8 8 HIS HB3 H 1 3.067 0.027 . . . . . A 8 HIS HB3 . 19079 1 70 . 1 1 8 8 HIS HD2 H 1 7.041 0.009 . . . . . A 8 HIS HD2 . 19079 1 71 . 1 1 8 8 HIS C C 13 174.184 0.054 . . . . . A 8 HIS C . 19079 1 72 . 1 1 8 8 HIS CA C 13 53.113 0.106 . . . . . A 8 HIS CA . 19079 1 73 . 1 1 8 8 HIS CB C 13 33.889 0.138 . . . . . A 8 HIS CB . 19079 1 74 . 1 1 8 8 HIS N N 15 132.990 0.065 . . . . . A 8 HIS N . 19079 1 75 . 1 1 9 9 THR H H 1 9.512 0.007 . . . . . A 9 THR H . 19079 1 76 . 1 1 9 9 THR HA H 1 5.343 0.007 . . . . . A 9 THR HA . 19079 1 77 . 1 1 9 9 THR HB H 1 5.083 0.010 . . . . . A 9 THR HB . 19079 1 78 . 1 1 9 9 THR HG21 H 1 1.248 0.014 . . . . . A 9 THR HG21 . 19079 1 79 . 1 1 9 9 THR HG22 H 1 1.248 0.014 . . . . . A 9 THR HG22 . 19079 1 80 . 1 1 9 9 THR HG23 H 1 1.248 0.014 . . . . . A 9 THR HG23 . 19079 1 81 . 1 1 9 9 THR C C 13 175.788 0.008 . . . . . A 9 THR C . 19079 1 82 . 1 1 9 9 THR CA C 13 59.768 0.057 . . . . . A 9 THR CA . 19079 1 83 . 1 1 9 9 THR CB C 13 70.673 0.068 . . . . . A 9 THR CB . 19079 1 84 . 1 1 9 9 THR CG2 C 13 22.769 0.052 . . . . . A 9 THR CG2 . 19079 1 85 . 1 1 9 9 THR N N 15 118.112 0.084 . . . . . A 9 THR N . 19079 1 86 . 1 1 10 10 GLU H H 1 8.812 0.005 . . . . . A 10 GLU H . 19079 1 87 . 1 1 10 10 GLU HA H 1 4.096 0.005 . . . . . A 10 GLU HA . 19079 1 88 . 1 1 10 10 GLU HB2 H 1 2.178 0.017 . . . . . A 10 GLU HB2 . 19079 1 89 . 1 1 10 10 GLU HB3 H 1 2.252 0.010 . . . . . A 10 GLU HB3 . 19079 1 90 . 1 1 10 10 GLU HG2 H 1 2.554 0.012 . . . . . A 10 GLU HG2 . 19079 1 91 . 1 1 10 10 GLU HG3 H 1 2.337 0.005 . . . . . A 10 GLU HG3 . 19079 1 92 . 1 1 10 10 GLU C C 13 176.321 0.015 . . . . . A 10 GLU C . 19079 1 93 . 1 1 10 10 GLU CA C 13 59.900 0.046 . . . . . A 10 GLU CA . 19079 1 94 . 1 1 10 10 GLU CB C 13 29.983 0.088 . . . . . A 10 GLU CB . 19079 1 95 . 1 1 10 10 GLU CG C 13 36.697 0.067 . . . . . A 10 GLU CG . 19079 1 96 . 1 1 10 10 GLU N N 15 117.927 0.044 . . . . . A 10 GLU N . 19079 1 97 . 1 1 11 11 GLN H H 1 7.797 0.006 . . . . . A 11 GLN H . 19079 1 98 . 1 1 11 11 GLN HA H 1 4.621 0.010 . . . . . A 11 GLN HA . 19079 1 99 . 1 1 11 11 GLN HB2 H 1 2.075 0.098 . . . . . A 11 GLN HB2 . 19079 1 100 . 1 1 11 11 GLN HB3 H 1 2.083 0.095 . . . . . A 11 GLN HB3 . 19079 1 101 . 1 1 11 11 GLN HG2 H 1 2.342 0.029 . . . . . A 11 GLN HG2 . 19079 1 102 . 1 1 11 11 GLN HG3 H 1 2.324 0.015 . . . . . A 11 GLN HG3 . 19079 1 103 . 1 1 11 11 GLN C C 13 175.391 0.011 . . . . . A 11 GLN C . 19079 1 104 . 1 1 11 11 GLN CA C 13 56.071 0.101 . . . . . A 11 GLN CA . 19079 1 105 . 1 1 11 11 GLN CB C 13 31.963 0.059 . . . . . A 11 GLN CB . 19079 1 106 . 1 1 11 11 GLN CG C 13 34.207 0.115 . . . . . A 11 GLN CG . 19079 1 107 . 1 1 11 11 GLN N N 15 110.877 0.027 . . . . . A 11 GLN N . 19079 1 108 . 1 1 12 12 ALA H H 1 7.814 0.005 . . . . . A 12 ALA H . 19079 1 109 . 1 1 12 12 ALA HA H 1 5.049 0.004 . . . . . A 12 ALA HA . 19079 1 110 . 1 1 12 12 ALA HB1 H 1 1.079 0.021 . . . . . A 12 ALA HB1 . 19079 1 111 . 1 1 12 12 ALA HB2 H 1 1.079 0.021 . . . . . A 12 ALA HB2 . 19079 1 112 . 1 1 12 12 ALA HB3 H 1 1.079 0.021 . . . . . A 12 ALA HB3 . 19079 1 113 . 1 1 12 12 ALA C C 13 174.293 0.012 . . . . . A 12 ALA C . 19079 1 114 . 1 1 12 12 ALA CA C 13 51.943 0.083 . . . . . A 12 ALA CA . 19079 1 115 . 1 1 12 12 ALA CB C 13 23.177 0.051 . . . . . A 12 ALA CB . 19079 1 116 . 1 1 12 12 ALA N N 15 122.143 0.028 . . . . . A 12 ALA N . 19079 1 117 . 1 1 13 13 ILE H H 1 9.206 0.011 . . . . . A 13 ILE H . 19079 1 118 . 1 1 13 13 ILE HA H 1 5.399 0.007 . . . . . A 13 ILE HA . 19079 1 119 . 1 1 13 13 ILE HB H 1 1.383 0.009 . . . . . A 13 ILE HB . 19079 1 120 . 1 1 13 13 ILE HG12 H 1 0.581 0.010 . . . . . A 13 ILE HG12 . 19079 1 121 . 1 1 13 13 ILE HG13 H 1 0.583 0.008 . . . . . A 13 ILE HG13 . 19079 1 122 . 1 1 13 13 ILE HG21 H 1 0.778 0.009 . . . . . A 13 ILE HG21 . 19079 1 123 . 1 1 13 13 ILE HG22 H 1 0.778 0.009 . . . . . A 13 ILE HG22 . 19079 1 124 . 1 1 13 13 ILE HG23 H 1 0.778 0.009 . . . . . A 13 ILE HG23 . 19079 1 125 . 1 1 13 13 ILE HD11 H 1 0.421 0.009 . . . . . A 13 ILE HD11 . 19079 1 126 . 1 1 13 13 ILE HD12 H 1 0.421 0.009 . . . . . A 13 ILE HD12 . 19079 1 127 . 1 1 13 13 ILE HD13 H 1 0.421 0.009 . . . . . A 13 ILE HD13 . 19079 1 128 . 1 1 13 13 ILE C C 13 174.295 0.000 . . . . . A 13 ILE C . 19079 1 129 . 1 1 13 13 ILE CA C 13 60.102 0.091 . . . . . A 13 ILE CA . 19079 1 130 . 1 1 13 13 ILE CB C 13 41.080 0.085 . . . . . A 13 ILE CB . 19079 1 131 . 1 1 13 13 ILE CG1 C 13 29.139 0.106 . . . . . A 13 ILE CG1 . 19079 1 132 . 1 1 13 13 ILE CG2 C 13 17.621 0.041 . . . . . A 13 ILE CG2 . 19079 1 133 . 1 1 13 13 ILE CD1 C 13 13.470 0.136 . . . . . A 13 ILE CD1 . 19079 1 134 . 1 1 13 13 ILE N N 15 119.589 0.040 . . . . . A 13 ILE N . 19079 1 135 . 1 1 14 14 TYR H H 1 9.794 0.014 . . . . . A 14 TYR H . 19079 1 136 . 1 1 14 14 TYR HA H 1 4.853 0.012 . . . . . A 14 TYR HA . 19079 1 137 . 1 1 14 14 TYR HB2 H 1 2.826 0.006 . . . . . A 14 TYR HB2 . 19079 1 138 . 1 1 14 14 TYR HB3 H 1 2.878 0.003 . . . . . A 14 TYR HB3 . 19079 1 139 . 1 1 14 14 TYR HD1 H 1 7.045 0.000 . . . . . A 14 TYR HD1 . 19079 1 140 . 1 1 14 14 TYR HE1 H 1 6.900 0.000 . . . . . A 14 TYR HE1 . 19079 1 141 . 1 1 14 14 TYR C C 13 172.793 0.000 . . . . . A 14 TYR C . 19079 1 142 . 1 1 14 14 TYR CA C 13 56.784 0.077 . . . . . A 14 TYR CA . 19079 1 143 . 1 1 14 14 TYR CB C 13 39.797 0.087 . . . . . A 14 TYR CB . 19079 1 144 . 1 1 14 14 TYR N N 15 127.337 0.095 . . . . . A 14 TYR N . 19079 1 145 . 1 1 15 15 LYS H H 1 7.550 0.005 . . . . . A 15 LYS H . 19079 1 146 . 1 1 15 15 LYS HA H 1 4.372 0.000 . . . . . A 15 LYS HA . 19079 1 147 . 1 1 15 15 LYS HB2 H 1 1.772 0.061 . . . . . A 15 LYS HB2 . 19079 1 148 . 1 1 15 15 LYS HB3 H 1 1.808 0.057 . . . . . A 15 LYS HB3 . 19079 1 149 . 1 1 15 15 LYS HG2 H 1 1.149 0.000 . . . . . A 15 LYS HG2 . 19079 1 150 . 1 1 15 15 LYS HG3 H 1 1.359 0.096 . . . . . A 15 LYS HG3 . 19079 1 151 . 1 1 15 15 LYS HD2 H 1 1.684 0.009 . . . . . A 15 LYS HD2 . 19079 1 152 . 1 1 15 15 LYS HE2 H 1 2.990 0.002 . . . . . A 15 LYS HE2 . 19079 1 153 . 1 1 15 15 LYS HE3 H 1 3.038 0.049 . . . . . A 15 LYS HE3 . 19079 1 154 . 1 1 15 15 LYS CA C 13 55.924 0.007 . . . . . A 15 LYS CA . 19079 1 155 . 1 1 15 15 LYS CB C 13 33.563 0.038 . . . . . A 15 LYS CB . 19079 1 156 . 1 1 15 15 LYS CG C 13 24.769 0.001 . . . . . A 15 LYS CG . 19079 1 157 . 1 1 15 15 LYS CD C 13 29.154 0.071 . . . . . A 15 LYS CD . 19079 1 158 . 1 1 15 15 LYS CE C 13 42.185 0.017 . . . . . A 15 LYS CE . 19079 1 159 . 1 1 16 16 ASN H H 1 8.156 0.016 . . . . . A 16 ASN H . 19079 1 160 . 1 1 16 16 ASN HA H 1 5.098 0.012 . . . . . A 16 ASN HA . 19079 1 161 . 1 1 16 16 ASN HB2 H 1 2.561 0.012 . . . . . A 16 ASN HB2 . 19079 1 162 . 1 1 16 16 ASN HB3 H 1 2.557 0.014 . . . . . A 16 ASN HB3 . 19079 1 163 . 1 1 16 16 ASN C C 13 176.475 0.015 . . . . . A 16 ASN C . 19079 1 164 . 1 1 16 16 ASN CA C 13 54.072 0.086 . . . . . A 16 ASN CA . 19079 1 165 . 1 1 16 16 ASN CB C 13 38.619 0.073 . . . . . A 16 ASN CB . 19079 1 166 . 1 1 16 16 ASN N N 15 107.943 0.082 . . . . . A 16 ASN N . 19079 1 167 . 1 1 17 17 ALA H H 1 7.573 0.009 . . . . . A 17 ALA H . 19079 1 168 . 1 1 17 17 ALA HA H 1 3.608 0.005 . . . . . A 17 ALA HA . 19079 1 169 . 1 1 17 17 ALA HB1 H 1 1.263 0.005 . . . . . A 17 ALA HB1 . 19079 1 170 . 1 1 17 17 ALA HB2 H 1 1.263 0.005 . . . . . A 17 ALA HB2 . 19079 1 171 . 1 1 17 17 ALA HB3 H 1 1.263 0.005 . . . . . A 17 ALA HB3 . 19079 1 172 . 1 1 17 17 ALA C C 13 180.081 0.000 . . . . . A 17 ALA C . 19079 1 173 . 1 1 17 17 ALA CA C 13 54.282 0.063 . . . . . A 17 ALA CA . 19079 1 174 . 1 1 17 17 ALA CB C 13 17.646 0.063 . . . . . A 17 ALA CB . 19079 1 175 . 1 1 17 17 ALA N N 15 127.319 0.060 . . . . . A 17 ALA N . 19079 1 176 . 1 1 18 18 HIS H H 1 8.118 0.011 . . . . . A 18 HIS H . 19079 1 177 . 1 1 18 18 HIS HA H 1 4.504 0.008 . . . . . A 18 HIS HA . 19079 1 178 . 1 1 18 18 HIS HB2 H 1 2.842 0.007 . . . . . A 18 HIS HB2 . 19079 1 179 . 1 1 18 18 HIS HB3 H 1 3.238 0.009 . . . . . A 18 HIS HB3 . 19079 1 180 . 1 1 18 18 HIS C C 13 174.182 0.054 . . . . . A 18 HIS C . 19079 1 181 . 1 1 18 18 HIS CA C 13 57.782 0.099 . . . . . A 18 HIS CA . 19079 1 182 . 1 1 18 18 HIS CB C 13 26.798 0.173 . . . . . A 18 HIS CB . 19079 1 183 . 1 1 18 18 HIS N N 15 108.625 0.090 . . . . . A 18 HIS N . 19079 1 184 . 1 1 19 19 LEU H H 1 6.677 0.014 . . . . . A 19 LEU H . 19079 1 185 . 1 1 19 19 LEU HA H 1 4.444 0.017 . . . . . A 19 LEU HA . 19079 1 186 . 1 1 19 19 LEU HB2 H 1 1.699 0.009 . . . . . A 19 LEU HB2 . 19079 1 187 . 1 1 19 19 LEU HB3 H 1 1.393 0.012 . . . . . A 19 LEU HB3 . 19079 1 188 . 1 1 19 19 LEU HG H 1 0.761 0.010 . . . . . A 19 LEU HG . 19079 1 189 . 1 1 19 19 LEU HD11 H 1 0.729 0.003 . . . . . A 19 LEU HD11 . 19079 1 190 . 1 1 19 19 LEU HD12 H 1 0.729 0.003 . . . . . A 19 LEU HD12 . 19079 1 191 . 1 1 19 19 LEU HD13 H 1 0.729 0.003 . . . . . A 19 LEU HD13 . 19079 1 192 . 1 1 19 19 LEU C C 13 175.795 0.032 . . . . . A 19 LEU C . 19079 1 193 . 1 1 19 19 LEU CA C 13 53.309 0.119 . . . . . A 19 LEU CA . 19079 1 194 . 1 1 19 19 LEU CB C 13 42.366 0.118 . . . . . A 19 LEU CB . 19079 1 195 . 1 1 19 19 LEU CG C 13 25.403 0.104 . . . . . A 19 LEU CG . 19079 1 196 . 1 1 19 19 LEU CD2 C 13 22.601 0.048 . . . . . A 19 LEU CD2 . 19079 1 197 . 1 1 19 19 LEU N N 15 117.682 0.063 . . . . . A 19 LEU N . 19079 1 198 . 1 1 20 20 THR H H 1 7.399 0.004 . . . . . A 20 THR H . 19079 1 199 . 1 1 20 20 THR HA H 1 4.700 0.007 . . . . . A 20 THR HA . 19079 1 200 . 1 1 20 20 THR HB H 1 3.756 0.008 . . . . . A 20 THR HB . 19079 1 201 . 1 1 20 20 THR HG1 H 1 4.204 0.007 . . . . . A 20 THR HG1 . 19079 1 202 . 1 1 20 20 THR HG21 H 1 0.889 0.014 . . . . . A 20 THR HG21 . 19079 1 203 . 1 1 20 20 THR HG22 H 1 0.889 0.014 . . . . . A 20 THR HG22 . 19079 1 204 . 1 1 20 20 THR HG23 H 1 0.889 0.014 . . . . . A 20 THR HG23 . 19079 1 205 . 1 1 20 20 THR C C 13 171.105 0.009 . . . . . A 20 THR C . 19079 1 206 . 1 1 20 20 THR CA C 13 58.570 0.043 . . . . . A 20 THR CA . 19079 1 207 . 1 1 20 20 THR CB C 13 69.724 0.078 . . . . . A 20 THR CB . 19079 1 208 . 1 1 20 20 THR N N 15 116.187 0.044 . . . . . A 20 THR N . 19079 1 209 . 1 1 21 21 THR H H 1 8.410 0.006 . . . . . A 21 THR H . 19079 1 210 . 1 1 21 21 THR HA H 1 5.124 0.005 . . . . . A 21 THR HA . 19079 1 211 . 1 1 21 21 THR HB H 1 4.090 0.007 . . . . . A 21 THR HB . 19079 1 212 . 1 1 21 21 THR HG21 H 1 1.225 0.016 . . . . . A 21 THR HG21 . 19079 1 213 . 1 1 21 21 THR HG22 H 1 1.225 0.016 . . . . . A 21 THR HG22 . 19079 1 214 . 1 1 21 21 THR HG23 H 1 1.225 0.016 . . . . . A 21 THR HG23 . 19079 1 215 . 1 1 21 21 THR CA C 13 58.991 0.062 . . . . . A 21 THR CA . 19079 1 216 . 1 1 21 21 THR CB C 13 71.564 0.039 . . . . . A 21 THR CB . 19079 1 217 . 1 1 21 21 THR CG2 C 13 21.395 0.049 . . . . . A 21 THR CG2 . 19079 1 218 . 1 1 21 21 THR N N 15 114.194 0.026 . . . . . A 21 THR N . 19079 1 219 . 1 1 22 22 PRO HA H 1 4.432 0.005 . . . . . A 22 PRO HA . 19079 1 220 . 1 1 22 22 PRO HB2 H 1 2.153 0.173 . . . . . A 22 PRO HB2 . 19079 1 221 . 1 1 22 22 PRO HB3 H 1 2.155 0.175 . . . . . A 22 PRO HB3 . 19079 1 222 . 1 1 22 22 PRO HD2 H 1 3.859 0.006 . . . . . A 22 PRO HD2 . 19079 1 223 . 1 1 22 22 PRO HD3 H 1 3.702 0.011 . . . . . A 22 PRO HD3 . 19079 1 224 . 1 1 22 22 PRO C C 13 175.895 0.067 . . . . . A 22 PRO C . 19079 1 225 . 1 1 22 22 PRO CA C 13 63.390 0.121 . . . . . A 22 PRO CA . 19079 1 226 . 1 1 22 22 PRO CB C 13 32.203 0.087 . . . . . A 22 PRO CB . 19079 1 227 . 1 1 22 22 PRO CG C 13 27.816 0.101 . . . . . A 22 PRO CG . 19079 1 228 . 1 1 22 22 PRO CD C 13 50.963 0.120 . . . . . A 22 PRO CD . 19079 1 229 . 1 1 23 23 ASN H H 1 9.227 0.005 . . . . . A 23 ASN H . 19079 1 230 . 1 1 23 23 ASN HA H 1 5.032 0.005 . . . . . A 23 ASN HA . 19079 1 231 . 1 1 23 23 ASN HB2 H 1 2.969 0.009 . . . . . A 23 ASN HB2 . 19079 1 232 . 1 1 23 23 ASN HB3 H 1 2.967 0.012 . . . . . A 23 ASN HB3 . 19079 1 233 . 1 1 23 23 ASN C C 13 175.963 0.000 . . . . . A 23 ASN C . 19079 1 234 . 1 1 23 23 ASN CA C 13 52.452 0.029 . . . . . A 23 ASN CA . 19079 1 235 . 1 1 23 23 ASN CB C 13 41.420 0.038 . . . . . A 23 ASN CB . 19079 1 236 . 1 1 23 23 ASN N N 15 119.233 0.059 . . . . . A 23 ASN N . 19079 1 237 . 1 1 24 24 ASP H H 1 8.649 0.011 . . . . . A 24 ASP H . 19079 1 238 . 1 1 24 24 ASP HA H 1 4.417 0.011 . . . . . A 24 ASP HA . 19079 1 239 . 1 1 24 24 ASP HB2 H 1 2.750 0.003 . . . . . A 24 ASP HB2 . 19079 1 240 . 1 1 24 24 ASP HB3 H 1 2.690 0.008 . . . . . A 24 ASP HB3 . 19079 1 241 . 1 1 24 24 ASP C C 13 176.983 0.023 . . . . . A 24 ASP C . 19079 1 242 . 1 1 24 24 ASP CA C 13 56.942 0.065 . . . . . A 24 ASP CA . 19079 1 243 . 1 1 24 24 ASP CB C 13 40.266 0.068 . . . . . A 24 ASP CB . 19079 1 244 . 1 1 24 24 ASP N N 15 119.074 0.058 . . . . . A 24 ASP N . 19079 1 245 . 1 1 25 25 GLN H H 1 9.028 0.007 . . . . . A 25 GLN H . 19079 1 246 . 1 1 25 25 GLN HA H 1 4.425 0.005 . . . . . A 25 GLN HA . 19079 1 247 . 1 1 25 25 GLN HB2 H 1 2.343 0.004 . . . . . A 25 GLN HB2 . 19079 1 248 . 1 1 25 25 GLN HB3 H 1 2.207 0.159 . . . . . A 25 GLN HB3 . 19079 1 249 . 1 1 25 25 GLN HG2 H 1 2.285 0.011 . . . . . A 25 GLN HG2 . 19079 1 250 . 1 1 25 25 GLN HG3 H 1 2.277 0.018 . . . . . A 25 GLN HG3 . 19079 1 251 . 1 1 25 25 GLN C C 13 177.373 1.108 . . . . . A 25 GLN C . 19079 1 252 . 1 1 25 25 GLN CA C 13 55.419 0.040 . . . . . A 25 GLN CA . 19079 1 253 . 1 1 25 25 GLN CB C 13 28.933 0.047 . . . . . A 25 GLN CB . 19079 1 254 . 1 1 25 25 GLN CG C 13 34.706 0.046 . . . . . A 25 GLN CG . 19079 1 255 . 1 1 25 25 GLN N N 15 116.580 0.055 . . . . . A 25 GLN N . 19079 1 256 . 1 1 26 26 THR H H 1 7.692 0.004 . . . . . A 26 THR H . 19079 1 257 . 1 1 26 26 THR HA H 1 4.779 0.006 . . . . . A 26 THR HA . 19079 1 258 . 1 1 26 26 THR HB H 1 4.031 0.007 . . . . . A 26 THR HB . 19079 1 259 . 1 1 26 26 THR HG21 H 1 1.096 0.007 . . . . . A 26 THR HG21 . 19079 1 260 . 1 1 26 26 THR HG22 H 1 1.096 0.007 . . . . . A 26 THR HG22 . 19079 1 261 . 1 1 26 26 THR HG23 H 1 1.096 0.007 . . . . . A 26 THR HG23 . 19079 1 262 . 1 1 26 26 THR C C 13 174.583 0.021 . . . . . A 26 THR C . 19079 1 263 . 1 1 26 26 THR CA C 13 65.218 0.085 . . . . . A 26 THR CA . 19079 1 264 . 1 1 26 26 THR CB C 13 68.963 0.056 . . . . . A 26 THR CB . 19079 1 265 . 1 1 26 26 THR CG2 C 13 23.228 0.044 . . . . . A 26 THR CG2 . 19079 1 266 . 1 1 26 26 THR N N 15 122.196 0.115 . . . . . A 26 THR N . 19079 1 267 . 1 1 27 27 ILE H H 1 9.785 0.007 . . . . . A 27 ILE H . 19079 1 268 . 1 1 27 27 ILE HA H 1 4.112 0.008 . . . . . A 27 ILE HA . 19079 1 269 . 1 1 27 27 ILE HB H 1 1.549 0.012 . . . . . A 27 ILE HB . 19079 1 270 . 1 1 27 27 ILE HG12 H 1 1.476 0.000 . . . . . A 27 ILE HG12 . 19079 1 271 . 1 1 27 27 ILE HG13 H 1 1.421 0.055 . . . . . A 27 ILE HG13 . 19079 1 272 . 1 1 27 27 ILE HG21 H 1 0.908 0.007 . . . . . A 27 ILE HG21 . 19079 1 273 . 1 1 27 27 ILE HG22 H 1 0.908 0.007 . . . . . A 27 ILE HG22 . 19079 1 274 . 1 1 27 27 ILE HG23 H 1 0.908 0.007 . . . . . A 27 ILE HG23 . 19079 1 275 . 1 1 27 27 ILE HD11 H 1 0.783 0.003 . . . . . A 27 ILE HD11 . 19079 1 276 . 1 1 27 27 ILE HD12 H 1 0.783 0.003 . . . . . A 27 ILE HD12 . 19079 1 277 . 1 1 27 27 ILE HD13 H 1 0.783 0.003 . . . . . A 27 ILE HD13 . 19079 1 278 . 1 1 27 27 ILE C C 13 175.734 0.101 . . . . . A 27 ILE C . 19079 1 279 . 1 1 27 27 ILE CA C 13 62.558 0.083 . . . . . A 27 ILE CA . 19079 1 280 . 1 1 27 27 ILE CB C 13 40.357 0.058 . . . . . A 27 ILE CB . 19079 1 281 . 1 1 27 27 ILE CG1 C 13 28.053 0.190 . . . . . A 27 ILE CG1 . 19079 1 282 . 1 1 27 27 ILE CG2 C 13 17.067 0.133 . . . . . A 27 ILE CG2 . 19079 1 283 . 1 1 27 27 ILE CD1 C 13 13.811 0.032 . . . . . A 27 ILE CD1 . 19079 1 284 . 1 1 27 27 ILE N N 15 129.367 0.088 . . . . . A 27 ILE N . 19079 1 285 . 1 1 28 28 LEU H H 1 7.814 0.007 . . . . . A 28 LEU H . 19079 1 286 . 1 1 28 28 LEU HA H 1 4.506 0.032 . . . . . A 28 LEU HA . 19079 1 287 . 1 1 28 28 LEU HB2 H 1 1.582 0.013 . . . . . A 28 LEU HB2 . 19079 1 288 . 1 1 28 28 LEU HB3 H 1 1.562 0.016 . . . . . A 28 LEU HB3 . 19079 1 289 . 1 1 28 28 LEU HG H 1 1.451 0.009 . . . . . A 28 LEU HG . 19079 1 290 . 1 1 28 28 LEU HD11 H 1 1.008 0.023 . . . . . A 28 LEU HD11 . 19079 1 291 . 1 1 28 28 LEU HD12 H 1 1.008 0.023 . . . . . A 28 LEU HD12 . 19079 1 292 . 1 1 28 28 LEU HD13 H 1 1.008 0.023 . . . . . A 28 LEU HD13 . 19079 1 293 . 1 1 28 28 LEU HD21 H 1 0.983 0.021 . . . . . A 28 LEU HD21 . 19079 1 294 . 1 1 28 28 LEU HD22 H 1 0.983 0.021 . . . . . A 28 LEU HD22 . 19079 1 295 . 1 1 28 28 LEU HD23 H 1 0.983 0.021 . . . . . A 28 LEU HD23 . 19079 1 296 . 1 1 28 28 LEU C C 13 173.083 0.020 . . . . . A 28 LEU C . 19079 1 297 . 1 1 28 28 LEU CA C 13 55.337 0.134 . . . . . A 28 LEU CA . 19079 1 298 . 1 1 28 28 LEU CB C 13 45.942 0.045 . . . . . A 28 LEU CB . 19079 1 299 . 1 1 28 28 LEU CG C 13 27.596 0.050 . . . . . A 28 LEU CG . 19079 1 300 . 1 1 28 28 LEU CD1 C 13 25.145 0.867 . . . . . A 28 LEU CD1 . 19079 1 301 . 1 1 28 28 LEU CD2 C 13 23.960 0.042 . . . . . A 28 LEU CD2 . 19079 1 302 . 1 1 28 28 LEU N N 15 120.773 0.072 . . . . . A 28 LEU N . 19079 1 303 . 1 1 29 29 LEU H H 1 8.653 0.012 . . . . . A 29 LEU H . 19079 1 304 . 1 1 29 29 LEU HA H 1 4.798 0.005 . . . . . A 29 LEU HA . 19079 1 305 . 1 1 29 29 LEU HB2 H 1 1.947 0.010 . . . . . A 29 LEU HB2 . 19079 1 306 . 1 1 29 29 LEU HB3 H 1 1.179 0.005 . . . . . A 29 LEU HB3 . 19079 1 307 . 1 1 29 29 LEU HG H 1 1.427 0.012 . . . . . A 29 LEU HG . 19079 1 308 . 1 1 29 29 LEU HD11 H 1 0.967 0.014 . . . . . A 29 LEU HD11 . 19079 1 309 . 1 1 29 29 LEU HD12 H 1 0.967 0.014 . . . . . A 29 LEU HD12 . 19079 1 310 . 1 1 29 29 LEU HD13 H 1 0.967 0.014 . . . . . A 29 LEU HD13 . 19079 1 311 . 1 1 29 29 LEU HD21 H 1 0.952 0.003 . . . . . A 29 LEU HD21 . 19079 1 312 . 1 1 29 29 LEU HD22 H 1 0.952 0.003 . . . . . A 29 LEU HD22 . 19079 1 313 . 1 1 29 29 LEU HD23 H 1 0.952 0.003 . . . . . A 29 LEU HD23 . 19079 1 314 . 1 1 29 29 LEU C C 13 174.589 0.010 . . . . . A 29 LEU C . 19079 1 315 . 1 1 29 29 LEU CA C 13 54.133 0.038 . . . . . A 29 LEU CA . 19079 1 316 . 1 1 29 29 LEU CB C 13 43.909 0.081 . . . . . A 29 LEU CB . 19079 1 317 . 1 1 29 29 LEU CG C 13 27.588 0.015 . . . . . A 29 LEU CG . 19079 1 318 . 1 1 29 29 LEU CD1 C 13 25.719 0.027 . . . . . A 29 LEU CD1 . 19079 1 319 . 1 1 29 29 LEU CD2 C 13 23.916 0.029 . . . . . A 29 LEU CD2 . 19079 1 320 . 1 1 29 29 LEU N N 15 128.285 0.041 . . . . . A 29 LEU N . 19079 1 321 . 1 1 30 30 ALA H H 1 9.179 0.006 . . . . . A 30 ALA H . 19079 1 322 . 1 1 30 30 ALA HA H 1 4.995 0.006 . . . . . A 30 ALA HA . 19079 1 323 . 1 1 30 30 ALA HB1 H 1 1.213 0.010 . . . . . A 30 ALA HB1 . 19079 1 324 . 1 1 30 30 ALA HB2 H 1 1.213 0.010 . . . . . A 30 ALA HB2 . 19079 1 325 . 1 1 30 30 ALA HB3 H 1 1.213 0.010 . . . . . A 30 ALA HB3 . 19079 1 326 . 1 1 30 30 ALA C C 13 177.994 0.033 . . . . . A 30 ALA C . 19079 1 327 . 1 1 30 30 ALA CA C 13 49.621 0.097 . . . . . A 30 ALA CA . 19079 1 328 . 1 1 30 30 ALA CB C 13 18.022 0.050 . . . . . A 30 ALA CB . 19079 1 329 . 1 1 30 30 ALA N N 15 132.532 0.034 . . . . . A 30 ALA N . 19079 1 330 . 1 1 31 31 LEU H H 1 8.828 0.010 . . . . . A 31 LEU H . 19079 1 331 . 1 1 31 31 LEU HA H 1 4.619 0.000 . . . . . A 31 LEU HA . 19079 1 332 . 1 1 31 31 LEU HB2 H 1 1.788 0.062 . . . . . A 31 LEU HB2 . 19079 1 333 . 1 1 31 31 LEU HB3 H 1 1.672 0.071 . . . . . A 31 LEU HB3 . 19079 1 334 . 1 1 31 31 LEU HG H 1 1.706 0.014 . . . . . A 31 LEU HG . 19079 1 335 . 1 1 31 31 LEU HD11 H 1 1.017 0.003 . . . . . A 31 LEU HD11 . 19079 1 336 . 1 1 31 31 LEU HD12 H 1 1.017 0.003 . . . . . A 31 LEU HD12 . 19079 1 337 . 1 1 31 31 LEU HD13 H 1 1.017 0.003 . . . . . A 31 LEU HD13 . 19079 1 338 . 1 1 31 31 LEU HD21 H 1 0.935 0.001 . . . . . A 31 LEU HD21 . 19079 1 339 . 1 1 31 31 LEU HD22 H 1 0.935 0.001 . . . . . A 31 LEU HD22 . 19079 1 340 . 1 1 31 31 LEU HD23 H 1 0.935 0.001 . . . . . A 31 LEU HD23 . 19079 1 341 . 1 1 31 31 LEU CA C 13 59.032 0.024 . . . . . A 31 LEU CA . 19079 1 342 . 1 1 31 31 LEU CB C 13 41.356 0.067 . . . . . A 31 LEU CB . 19079 1 343 . 1 1 31 31 LEU CG C 13 27.481 0.095 . . . . . A 31 LEU CG . 19079 1 344 . 1 1 31 31 LEU CD1 C 13 25.022 0.032 . . . . . A 31 LEU CD1 . 19079 1 345 . 1 1 31 31 LEU CD2 C 13 23.569 0.062 . . . . . A 31 LEU CD2 . 19079 1 346 . 1 1 31 31 LEU N N 15 126.651 0.041 . . . . . A 31 LEU N . 19079 1 347 . 1 1 32 32 THR H H 1 8.105 0.003 . . . . . A 32 THR H . 19079 1 348 . 1 1 32 32 THR HA H 1 4.283 0.009 . . . . . A 32 THR HA . 19079 1 349 . 1 1 32 32 THR HB H 1 4.551 0.008 . . . . . A 32 THR HB . 19079 1 350 . 1 1 32 32 THR HG21 H 1 1.353 0.013 . . . . . A 32 THR HG21 . 19079 1 351 . 1 1 32 32 THR HG22 H 1 1.353 0.013 . . . . . A 32 THR HG22 . 19079 1 352 . 1 1 32 32 THR HG23 H 1 1.353 0.013 . . . . . A 32 THR HG23 . 19079 1 353 . 1 1 32 32 THR C C 13 173.341 0.000 . . . . . A 32 THR C . 19079 1 354 . 1 1 32 32 THR CA C 13 63.443 0.054 . . . . . A 32 THR CA . 19079 1 355 . 1 1 32 32 THR CB C 13 68.639 0.064 . . . . . A 32 THR CB . 19079 1 356 . 1 1 32 32 THR CG2 C 13 22.535 0.013 . . . . . A 32 THR CG2 . 19079 1 357 . 1 1 33 33 ALA H H 1 7.328 0.005 . . . . . A 33 ALA H . 19079 1 358 . 1 1 33 33 ALA HA H 1 5.301 0.010 . . . . . A 33 ALA HA . 19079 1 359 . 1 1 33 33 ALA HB1 H 1 1.402 0.004 . . . . . A 33 ALA HB1 . 19079 1 360 . 1 1 33 33 ALA HB2 H 1 1.402 0.004 . . . . . A 33 ALA HB2 . 19079 1 361 . 1 1 33 33 ALA HB3 H 1 1.402 0.004 . . . . . A 33 ALA HB3 . 19079 1 362 . 1 1 33 33 ALA C C 13 175.467 0.011 . . . . . A 33 ALA C . 19079 1 363 . 1 1 33 33 ALA CA C 13 50.782 0.033 . . . . . A 33 ALA CA . 19079 1 364 . 1 1 33 33 ALA CB C 13 20.256 0.050 . . . . . A 33 ALA CB . 19079 1 365 . 1 1 33 33 ALA N N 15 122.960 0.075 . . . . . A 33 ALA N . 19079 1 366 . 1 1 34 34 ASP H H 1 7.927 0.006 . . . . . A 34 ASP H . 19079 1 367 . 1 1 34 34 ASP HA H 1 4.194 0.006 . . . . . A 34 ASP HA . 19079 1 368 . 1 1 34 34 ASP HB2 H 1 3.331 0.013 . . . . . A 34 ASP HB2 . 19079 1 369 . 1 1 34 34 ASP HB3 H 1 2.363 0.011 . . . . . A 34 ASP HB3 . 19079 1 370 . 1 1 34 34 ASP C C 13 175.750 0.057 . . . . . A 34 ASP C . 19079 1 371 . 1 1 34 34 ASP CA C 13 55.269 0.118 . . . . . A 34 ASP CA . 19079 1 372 . 1 1 34 34 ASP CB C 13 40.525 0.053 . . . . . A 34 ASP CB . 19079 1 373 . 1 1 34 34 ASP N N 15 115.713 0.044 . . . . . A 34 ASP N . 19079 1 374 . 1 1 35 35 LEU H H 1 7.820 0.007 . . . . . A 35 LEU H . 19079 1 375 . 1 1 35 35 LEU HA H 1 5.102 0.007 . . . . . A 35 LEU HA . 19079 1 376 . 1 1 35 35 LEU HB2 H 1 1.412 0.011 . . . . . A 35 LEU HB2 . 19079 1 377 . 1 1 35 35 LEU HB3 H 1 1.129 0.011 . . . . . A 35 LEU HB3 . 19079 1 378 . 1 1 35 35 LEU HG H 1 1.247 0.001 . . . . . A 35 LEU HG . 19079 1 379 . 1 1 35 35 LEU HD11 H 1 0.810 0.013 . . . . . A 35 LEU HD11 . 19079 1 380 . 1 1 35 35 LEU HD12 H 1 0.810 0.013 . . . . . A 35 LEU HD12 . 19079 1 381 . 1 1 35 35 LEU HD13 H 1 0.810 0.013 . . . . . A 35 LEU HD13 . 19079 1 382 . 1 1 35 35 LEU HD21 H 1 0.363 0.005 . . . . . A 35 LEU HD21 . 19079 1 383 . 1 1 35 35 LEU HD22 H 1 0.363 0.005 . . . . . A 35 LEU HD22 . 19079 1 384 . 1 1 35 35 LEU HD23 H 1 0.363 0.005 . . . . . A 35 LEU HD23 . 19079 1 385 . 1 1 35 35 LEU C C 13 173.060 0.016 . . . . . A 35 LEU C . 19079 1 386 . 1 1 35 35 LEU CA C 13 54.268 0.090 . . . . . A 35 LEU CA . 19079 1 387 . 1 1 35 35 LEU CB C 13 47.326 0.077 . . . . . A 35 LEU CB . 19079 1 388 . 1 1 35 35 LEU CG C 13 26.724 0.357 . . . . . A 35 LEU CG . 19079 1 389 . 1 1 35 35 LEU CD1 C 13 23.722 0.160 . . . . . A 35 LEU CD1 . 19079 1 390 . 1 1 35 35 LEU CD2 C 13 26.203 0.031 . . . . . A 35 LEU CD2 . 19079 1 391 . 1 1 35 35 LEU N N 15 119.485 0.052 . . . . . A 35 LEU N . 19079 1 392 . 1 1 36 36 GLN H H 1 9.050 0.005 . . . . . A 36 GLN H . 19079 1 393 . 1 1 36 36 GLN HA H 1 4.790 0.008 . . . . . A 36 GLN HA . 19079 1 394 . 1 1 36 36 GLN HB2 H 1 1.752 0.005 . . . . . A 36 GLN HB2 . 19079 1 395 . 1 1 36 36 GLN HB3 H 1 1.900 0.000 . . . . . A 36 GLN HB3 . 19079 1 396 . 1 1 36 36 GLN HG2 H 1 2.332 0.017 . . . . . A 36 GLN HG2 . 19079 1 397 . 1 1 36 36 GLN HG3 H 1 2.326 0.034 . . . . . A 36 GLN HG3 . 19079 1 398 . 1 1 36 36 GLN HE22 H 1 7.076 0.005 . . . . . A 36 GLN HE22 . 19079 1 399 . 1 1 36 36 GLN C C 13 173.161 0.057 . . . . . A 36 GLN C . 19079 1 400 . 1 1 36 36 GLN CA C 13 55.286 0.030 . . . . . A 36 GLN CA . 19079 1 401 . 1 1 36 36 GLN CB C 13 32.594 0.063 . . . . . A 36 GLN CB . 19079 1 402 . 1 1 36 36 GLN CG C 13 34.153 0.000 . . . . . A 36 GLN CG . 19079 1 403 . 1 1 36 36 GLN N N 15 127.748 0.057 . . . . . A 36 GLN N . 19079 1 404 . 1 1 37 37 ILE H H 1 8.828 0.010 . . . . . A 37 ILE H . 19079 1 405 . 1 1 37 37 ILE HA H 1 4.807 0.010 . . . . . A 37 ILE HA . 19079 1 406 . 1 1 37 37 ILE HB H 1 1.609 0.010 . . . . . A 37 ILE HB . 19079 1 407 . 1 1 37 37 ILE HG12 H 1 1.394 0.000 . . . . . A 37 ILE HG12 . 19079 1 408 . 1 1 37 37 ILE HG13 H 1 1.398 0.000 . . . . . A 37 ILE HG13 . 19079 1 409 . 1 1 37 37 ILE HG21 H 1 0.190 0.004 . . . . . A 37 ILE HG21 . 19079 1 410 . 1 1 37 37 ILE HG22 H 1 0.190 0.004 . . . . . A 37 ILE HG22 . 19079 1 411 . 1 1 37 37 ILE HG23 H 1 0.190 0.004 . . . . . A 37 ILE HG23 . 19079 1 412 . 1 1 37 37 ILE HD11 H 1 0.967 0.005 . . . . . A 37 ILE HD11 . 19079 1 413 . 1 1 37 37 ILE HD12 H 1 0.967 0.005 . . . . . A 37 ILE HD12 . 19079 1 414 . 1 1 37 37 ILE HD13 H 1 0.967 0.005 . . . . . A 37 ILE HD13 . 19079 1 415 . 1 1 37 37 ILE C C 13 174.921 0.041 . . . . . A 37 ILE C . 19079 1 416 . 1 1 37 37 ILE CA C 13 59.869 0.060 . . . . . A 37 ILE CA . 19079 1 417 . 1 1 37 37 ILE CB C 13 39.750 0.068 . . . . . A 37 ILE CB . 19079 1 418 . 1 1 37 37 ILE CG1 C 13 26.111 0.019 . . . . . A 37 ILE CG1 . 19079 1 419 . 1 1 37 37 ILE CG2 C 13 17.590 0.102 . . . . . A 37 ILE CG2 . 19079 1 420 . 1 1 37 37 ILE CD1 C 13 15.637 0.083 . . . . . A 37 ILE CD1 . 19079 1 421 . 1 1 37 37 ILE N N 15 125.606 0.062 . . . . . A 37 ILE N . 19079 1 422 . 1 1 38 38 ASP H H 1 9.226 0.009 . . . . . A 38 ASP H . 19079 1 423 . 1 1 38 38 ASP HA H 1 5.259 0.007 . . . . . A 38 ASP HA . 19079 1 424 . 1 1 38 38 ASP HB2 H 1 2.561 0.011 . . . . . A 38 ASP HB2 . 19079 1 425 . 1 1 38 38 ASP HB3 H 1 2.342 0.010 . . . . . A 38 ASP HB3 . 19079 1 426 . 1 1 38 38 ASP C C 13 176.122 0.011 . . . . . A 38 ASP C . 19079 1 427 . 1 1 38 38 ASP CA C 13 52.316 0.049 . . . . . A 38 ASP CA . 19079 1 428 . 1 1 38 38 ASP CB C 13 43.251 0.089 . . . . . A 38 ASP CB . 19079 1 429 . 1 1 38 38 ASP N N 15 128.163 0.051 . . . . . A 38 ASP N . 19079 1 430 . 1 1 39 39 GLY H H 1 8.682 0.005 . . . . . A 39 GLY H . 19079 1 431 . 1 1 39 39 GLY HA2 H 1 3.896 0.036 . . . . . A 39 GLY HA2 . 19079 1 432 . 1 1 39 39 GLY HA3 H 1 4.297 0.011 . . . . . A 39 GLY HA3 . 19079 1 433 . 1 1 39 39 GLY C C 13 171.808 0.007 . . . . . A 39 GLY C . 19079 1 434 . 1 1 39 39 GLY CA C 13 45.108 0.136 . . . . . A 39 GLY CA . 19079 1 435 . 1 1 39 39 GLY N N 15 107.273 0.062 . . . . . A 39 GLY N . 19079 1 436 . 1 1 40 40 CYS H H 1 7.784 0.007 . . . . . A 40 CYS H . 19079 1 437 . 1 1 40 40 CYS HA H 1 4.832 0.004 . . . . . A 40 CYS HA . 19079 1 438 . 1 1 40 40 CYS HB2 H 1 3.111 0.004 . . . . . A 40 CYS HB2 . 19079 1 439 . 1 1 40 40 CYS HB3 H 1 2.552 0.011 . . . . . A 40 CYS HB3 . 19079 1 440 . 1 1 40 40 CYS CA C 13 55.517 0.114 . . . . . A 40 CYS CA . 19079 1 441 . 1 1 40 40 CYS CB C 13 30.872 0.069 . . . . . A 40 CYS CB . 19079 1 442 . 1 1 40 40 CYS N N 15 114.602 0.036 . . . . . A 40 CYS N . 19079 1 443 . 1 1 41 41 ASP H H 1 8.496 0.081 . . . . . A 41 ASP H . 19079 1 444 . 1 1 41 41 ASP HA H 1 4.618 0.006 . . . . . A 41 ASP HA . 19079 1 445 . 1 1 41 41 ASP HB2 H 1 2.708 0.008 . . . . . A 41 ASP HB2 . 19079 1 446 . 1 1 41 41 ASP HB3 H 1 2.708 0.008 . . . . . A 41 ASP HB3 . 19079 1 447 . 1 1 41 41 ASP CA C 13 54.808 0.046 . . . . . A 41 ASP CA . 19079 1 448 . 1 1 41 41 ASP CB C 13 41.299 0.112 . . . . . A 41 ASP CB . 19079 1 449 . 1 1 41 41 ASP N N 15 121.388 0.219 . . . . . A 41 ASP N . 19079 1 450 . 1 1 42 42 GLN H H 1 7.592 0.009 . . . . . A 42 GLN H . 19079 1 451 . 1 1 42 42 GLN HA H 1 4.900 0.015 . . . . . A 42 GLN HA . 19079 1 452 . 1 1 42 42 GLN HB2 H 1 2.007 0.004 . . . . . A 42 GLN HB2 . 19079 1 453 . 1 1 42 42 GLN HB3 H 1 2.002 0.001 . . . . . A 42 GLN HB3 . 19079 1 454 . 1 1 42 42 GLN HG2 H 1 2.386 0.007 . . . . . A 42 GLN HG2 . 19079 1 455 . 1 1 42 42 GLN HG3 H 1 2.386 0.007 . . . . . A 42 GLN HG3 . 19079 1 456 . 1 1 42 42 GLN CA C 13 52.529 0.079 . . . . . A 42 GLN CA . 19079 1 457 . 1 1 42 42 GLN CB C 13 30.580 0.117 . . . . . A 42 GLN CB . 19079 1 458 . 1 1 42 42 GLN CG C 13 33.501 0.036 . . . . . A 42 GLN CG . 19079 1 459 . 1 1 42 42 GLN N N 15 118.506 0.013 . . . . . A 42 GLN N . 19079 1 460 . 1 1 43 43 PRO HA H 1 4.438 0.010 . . . . . A 43 PRO HA . 19079 1 461 . 1 1 43 43 PRO HB2 H 1 1.966 0.015 . . . . . A 43 PRO HB2 . 19079 1 462 . 1 1 43 43 PRO HB3 H 1 2.273 0.010 . . . . . A 43 PRO HB3 . 19079 1 463 . 1 1 43 43 PRO HG2 H 1 2.014 0.011 . . . . . A 43 PRO HG2 . 19079 1 464 . 1 1 43 43 PRO HD2 H 1 3.631 0.008 . . . . . A 43 PRO HD2 . 19079 1 465 . 1 1 43 43 PRO CA C 13 63.283 0.123 . . . . . A 43 PRO CA . 19079 1 466 . 1 1 43 43 PRO CB C 13 32.178 0.043 . . . . . A 43 PRO CB . 19079 1 467 . 1 1 43 43 PRO CG C 13 27.227 0.064 . . . . . A 43 PRO CG . 19079 1 468 . 1 1 43 43 PRO CD C 13 50.008 0.187 . . . . . A 43 PRO CD . 19079 1 469 . 1 1 44 44 GLY H H 1 8.249 0.009 . . . . . A 44 GLY H . 19079 1 470 . 1 1 44 44 GLY HA2 H 1 4.119 0.001 . . . . . A 44 GLY HA2 . 19079 1 471 . 1 1 44 44 GLY HA3 H 1 4.454 0.000 . . . . . A 44 GLY HA3 . 19079 1 472 . 1 1 44 44 GLY CA C 13 45.265 0.094 . . . . . A 44 GLY CA . 19079 1 473 . 1 1 44 44 GLY N N 15 109.062 0.121 . . . . . A 44 GLY N . 19079 1 474 . 1 1 45 45 PRO HA H 1 4.535 0.010 . . . . . A 45 PRO HA . 19079 1 475 . 1 1 45 45 PRO HB2 H 1 2.080 0.013 . . . . . A 45 PRO HB2 . 19079 1 476 . 1 1 45 45 PRO HB3 H 1 2.082 0.013 . . . . . A 45 PRO HB3 . 19079 1 477 . 1 1 45 45 PRO HG2 H 1 2.129 0.000 . . . . . A 45 PRO HG2 . 19079 1 478 . 1 1 45 45 PRO HG3 H 1 2.129 0.000 . . . . . A 45 PRO HG3 . 19079 1 479 . 1 1 45 45 PRO HD2 H 1 3.591 0.000 . . . . . A 45 PRO HD2 . 19079 1 480 . 1 1 45 45 PRO HD3 H 1 3.591 0.000 . . . . . A 45 PRO HD3 . 19079 1 481 . 1 1 45 45 PRO CA C 13 63.511 0.023 . . . . . A 45 PRO CA . 19079 1 482 . 1 1 45 45 PRO CB C 13 33.193 0.110 . . . . . A 45 PRO CB . 19079 1 483 . 1 1 45 45 PRO CG C 13 27.148 0.014 . . . . . A 45 PRO CG . 19079 1 484 . 1 1 45 45 PRO CD C 13 49.863 0.013 . . . . . A 45 PRO CD . 19079 1 485 . 1 1 46 46 ASP H H 1 8.533 0.010 . . . . . A 46 ASP H . 19079 1 486 . 1 1 46 46 ASP HA H 1 4.784 0.002 . . . . . A 46 ASP HA . 19079 1 487 . 1 1 46 46 ASP HB2 H 1 2.363 0.004 . . . . . A 46 ASP HB2 . 19079 1 488 . 1 1 46 46 ASP HB3 H 1 2.249 0.010 . . . . . A 46 ASP HB3 . 19079 1 489 . 1 1 46 46 ASP C C 13 174.555 0.067 . . . . . A 46 ASP C . 19079 1 490 . 1 1 46 46 ASP CA C 13 55.268 0.049 . . . . . A 46 ASP CA . 19079 1 491 . 1 1 46 46 ASP CB C 13 43.360 0.073 . . . . . A 46 ASP CB . 19079 1 492 . 1 1 46 46 ASP N N 15 121.254 0.065 . . . . . A 46 ASP N . 19079 1 493 . 1 1 47 47 ASN H H 1 8.668 0.006 . . . . . A 47 ASN H . 19079 1 494 . 1 1 47 47 ASN HA H 1 4.912 0.008 . . . . . A 47 ASN HA . 19079 1 495 . 1 1 47 47 ASN HB2 H 1 2.688 0.007 . . . . . A 47 ASN HB2 . 19079 1 496 . 1 1 47 47 ASN HB3 H 1 2.690 0.005 . . . . . A 47 ASN HB3 . 19079 1 497 . 1 1 47 47 ASN C C 13 172.394 0.028 . . . . . A 47 ASN C . 19079 1 498 . 1 1 47 47 ASN CA C 13 52.877 0.140 . . . . . A 47 ASN CA . 19079 1 499 . 1 1 47 47 ASN CB C 13 42.185 0.056 . . . . . A 47 ASN CB . 19079 1 500 . 1 1 47 47 ASN N N 15 118.452 0.044 . . . . . A 47 ASN N . 19079 1 501 . 1 1 48 48 ILE H H 1 8.377 0.007 . . . . . A 48 ILE H . 19079 1 502 . 1 1 48 48 ILE HA H 1 5.269 0.009 . . . . . A 48 ILE HA . 19079 1 503 . 1 1 48 48 ILE HB H 1 1.568 0.011 . . . . . A 48 ILE HB . 19079 1 504 . 1 1 48 48 ILE HG12 H 1 0.900 0.025 . . . . . A 48 ILE HG12 . 19079 1 505 . 1 1 48 48 ILE HG13 H 1 0.900 0.029 . . . . . A 48 ILE HG13 . 19079 1 506 . 1 1 48 48 ILE HG21 H 1 0.884 0.008 . . . . . A 48 ILE HG21 . 19079 1 507 . 1 1 48 48 ILE HG22 H 1 0.884 0.008 . . . . . A 48 ILE HG22 . 19079 1 508 . 1 1 48 48 ILE HG23 H 1 0.884 0.008 . . . . . A 48 ILE HG23 . 19079 1 509 . 1 1 48 48 ILE HD11 H 1 0.150 0.011 . . . . . A 48 ILE HD11 . 19079 1 510 . 1 1 48 48 ILE HD12 H 1 0.150 0.011 . . . . . A 48 ILE HD12 . 19079 1 511 . 1 1 48 48 ILE HD13 H 1 0.150 0.011 . . . . . A 48 ILE HD13 . 19079 1 512 . 1 1 48 48 ILE CA C 13 57.457 0.086 . . . . . A 48 ILE CA . 19079 1 513 . 1 1 48 48 ILE CB C 13 39.411 0.162 . . . . . A 48 ILE CB . 19079 1 514 . 1 1 48 48 ILE CG1 C 13 25.968 0.041 . . . . . A 48 ILE CG1 . 19079 1 515 . 1 1 48 48 ILE CG2 C 13 17.081 0.060 . . . . . A 48 ILE CG2 . 19079 1 516 . 1 1 48 48 ILE CD1 C 13 14.005 0.040 . . . . . A 48 ILE CD1 . 19079 1 517 . 1 1 48 48 ILE N N 15 126.910 0.052 . . . . . A 48 ILE N . 19079 1 518 . 1 1 49 49 PRO HA H 1 4.571 0.036 . . . . . A 49 PRO HA . 19079 1 519 . 1 1 49 49 PRO HB2 H 1 2.099 0.018 . . . . . A 49 PRO HB2 . 19079 1 520 . 1 1 49 49 PRO HB3 H 1 2.101 0.018 . . . . . A 49 PRO HB3 . 19079 1 521 . 1 1 49 49 PRO HG2 H 1 1.812 0.008 . . . . . A 49 PRO HG2 . 19079 1 522 . 1 1 49 49 PRO HG3 H 1 1.813 0.009 . . . . . A 49 PRO HG3 . 19079 1 523 . 1 1 49 49 PRO HD2 H 1 3.871 0.004 . . . . . A 49 PRO HD2 . 19079 1 524 . 1 1 49 49 PRO HD3 H 1 3.849 0.033 . . . . . A 49 PRO HD3 . 19079 1 525 . 1 1 49 49 PRO CA C 13 62.019 0.241 . . . . . A 49 PRO CA . 19079 1 526 . 1 1 49 49 PRO CB C 13 34.068 0.178 . . . . . A 49 PRO CB . 19079 1 527 . 1 1 49 49 PRO CG C 13 28.320 0.060 . . . . . A 49 PRO CG . 19079 1 528 . 1 1 49 49 PRO CD C 13 50.874 0.024 . . . . . A 49 PRO CD . 19079 1 529 . 1 1 50 50 ASP H H 1 7.928 0.004 . . . . . A 50 ASP H . 19079 1 530 . 1 1 50 50 ASP HA H 1 4.847 0.003 . . . . . A 50 ASP HA . 19079 1 531 . 1 1 50 50 ASP HB2 H 1 2.611 0.005 . . . . . A 50 ASP HB2 . 19079 1 532 . 1 1 50 50 ASP HB3 H 1 2.610 0.006 . . . . . A 50 ASP HB3 . 19079 1 533 . 1 1 50 50 ASP C C 13 175.105 0.012 . . . . . A 50 ASP C . 19079 1 534 . 1 1 50 50 ASP CA C 13 52.186 0.052 . . . . . A 50 ASP CA . 19079 1 535 . 1 1 50 50 ASP CB C 13 40.206 0.065 . . . . . A 50 ASP CB . 19079 1 536 . 1 1 50 50 ASP N N 15 117.512 0.025 . . . . . A 50 ASP N . 19079 1 537 . 1 1 51 51 CYS H H 1 6.998 0.005 . . . . . A 51 CYS H . 19079 1 538 . 1 1 51 51 CYS HA H 1 4.645 0.010 . . . . . A 51 CYS HA . 19079 1 539 . 1 1 51 51 CYS HB2 H 1 3.011 0.014 . . . . . A 51 CYS HB2 . 19079 1 540 . 1 1 51 51 CYS HB3 H 1 3.022 0.014 . . . . . A 51 CYS HB3 . 19079 1 541 . 1 1 51 51 CYS C C 13 173.952 0.011 . . . . . A 51 CYS C . 19079 1 542 . 1 1 51 51 CYS CA C 13 57.079 0.097 . . . . . A 51 CYS CA . 19079 1 543 . 1 1 51 51 CYS CB C 13 31.834 0.097 . . . . . A 51 CYS CB . 19079 1 544 . 1 1 51 51 CYS N N 15 117.841 0.019 . . . . . A 51 CYS N . 19079 1 545 . 1 1 52 52 ASP H H 1 7.839 0.007 . . . . . A 52 ASP H . 19079 1 546 . 1 1 52 52 ASP HA H 1 4.790 0.010 . . . . . A 52 ASP HA . 19079 1 547 . 1 1 52 52 ASP HB2 H 1 2.919 0.004 . . . . . A 52 ASP HB2 . 19079 1 548 . 1 1 52 52 ASP HB3 H 1 2.558 0.007 . . . . . A 52 ASP HB3 . 19079 1 549 . 1 1 52 52 ASP C C 13 177.522 0.008 . . . . . A 52 ASP C . 19079 1 550 . 1 1 52 52 ASP CA C 13 52.266 0.084 . . . . . A 52 ASP CA . 19079 1 551 . 1 1 52 52 ASP CB C 13 41.108 0.078 . . . . . A 52 ASP CB . 19079 1 552 . 1 1 52 52 ASP N N 15 113.831 0.038 . . . . . A 52 ASP N . 19079 1 553 . 1 1 53 53 CYS H H 1 8.180 0.006 . . . . . A 53 CYS H . 19079 1 554 . 1 1 53 53 CYS HA H 1 4.176 0.009 . . . . . A 53 CYS HA . 19079 1 555 . 1 1 53 53 CYS HB2 H 1 2.776 0.016 . . . . . A 53 CYS HB2 . 19079 1 556 . 1 1 53 53 CYS HB3 H 1 3.332 0.008 . . . . . A 53 CYS HB3 . 19079 1 557 . 1 1 53 53 CYS C C 13 177.320 0.125 . . . . . A 53 CYS C . 19079 1 558 . 1 1 53 53 CYS CA C 13 62.456 0.080 . . . . . A 53 CYS CA . 19079 1 559 . 1 1 53 53 CYS CB C 13 31.077 0.048 . . . . . A 53 CYS CB . 19079 1 560 . 1 1 53 53 CYS N N 15 120.924 0.048 . . . . . A 53 CYS N . 19079 1 561 . 1 1 54 54 THR H H 1 8.728 0.007 . . . . . A 54 THR H . 19079 1 562 . 1 1 54 54 THR HA H 1 4.168 0.009 . . . . . A 54 THR HA . 19079 1 563 . 1 1 54 54 THR HB H 1 4.434 0.012 . . . . . A 54 THR HB . 19079 1 564 . 1 1 54 54 THR HG21 H 1 1.097 0.003 . . . . . A 54 THR HG21 . 19079 1 565 . 1 1 54 54 THR HG22 H 1 1.097 0.003 . . . . . A 54 THR HG22 . 19079 1 566 . 1 1 54 54 THR HG23 H 1 1.097 0.003 . . . . . A 54 THR HG23 . 19079 1 567 . 1 1 54 54 THR C C 13 172.044 0.038 . . . . . A 54 THR C . 19079 1 568 . 1 1 54 54 THR CA C 13 60.645 0.111 . . . . . A 54 THR CA . 19079 1 569 . 1 1 54 54 THR CB C 13 69.425 0.040 . . . . . A 54 THR CB . 19079 1 570 . 1 1 54 54 THR CG2 C 13 21.523 0.104 . . . . . A 54 THR CG2 . 19079 1 571 . 1 1 54 54 THR N N 15 108.381 0.043 . . . . . A 54 THR N . 19079 1 572 . 1 1 55 55 SER H H 1 7.433 0.006 . . . . . A 55 SER H . 19079 1 573 . 1 1 55 55 SER HA H 1 4.906 0.008 . . . . . A 55 SER HA . 19079 1 574 . 1 1 55 55 SER HB2 H 1 4.152 0.014 . . . . . A 55 SER HB2 . 19079 1 575 . 1 1 55 55 SER HB3 H 1 4.073 0.009 . . . . . A 55 SER HB3 . 19079 1 576 . 1 1 55 55 SER C C 13 172.897 0.009 . . . . . A 55 SER C . 19079 1 577 . 1 1 55 55 SER CA C 13 56.279 0.056 . . . . . A 55 SER CA . 19079 1 578 . 1 1 55 55 SER CB C 13 66.156 0.049 . . . . . A 55 SER CB . 19079 1 579 . 1 1 55 55 SER N N 15 114.465 0.045 . . . . . A 55 SER N . 19079 1 580 . 1 1 56 56 GLY H H 1 8.431 0.005 . . . . . A 56 GLY H . 19079 1 581 . 1 1 56 56 GLY HA2 H 1 3.858 0.010 . . . . . A 56 GLY HA2 . 19079 1 582 . 1 1 56 56 GLY HA3 H 1 4.743 0.011 . . . . . A 56 GLY HA3 . 19079 1 583 . 1 1 56 56 GLY C C 13 172.400 0.053 . . . . . A 56 GLY C . 19079 1 584 . 1 1 56 56 GLY CA C 13 46.778 0.082 . . . . . A 56 GLY CA . 19079 1 585 . 1 1 56 56 GLY N N 15 106.492 0.040 . . . . . A 56 GLY N . 19079 1 586 . 1 1 57 57 CYS H H 1 9.782 0.008 . . . . . A 57 CYS H . 19079 1 587 . 1 1 57 57 CYS HA H 1 5.755 0.011 . . . . . A 57 CYS HA . 19079 1 588 . 1 1 57 57 CYS HB2 H 1 2.879 0.011 . . . . . A 57 CYS HB2 . 19079 1 589 . 1 1 57 57 CYS HB3 H 1 2.875 0.008 . . . . . A 57 CYS HB3 . 19079 1 590 . 1 1 57 57 CYS C C 13 171.012 0.010 . . . . . A 57 CYS C . 19079 1 591 . 1 1 57 57 CYS CA C 13 54.317 0.046 . . . . . A 57 CYS CA . 19079 1 592 . 1 1 57 57 CYS CB C 13 32.040 0.070 . . . . . A 57 CYS CB . 19079 1 593 . 1 1 57 57 CYS N N 15 123.907 0.026 . . . . . A 57 CYS N . 19079 1 594 . 1 1 58 58 TYR H H 1 9.324 0.006 . . . . . A 58 TYR H . 19079 1 595 . 1 1 58 58 TYR HA H 1 6.413 0.008 . . . . . A 58 TYR HA . 19079 1 596 . 1 1 58 58 TYR HB2 H 1 2.960 0.011 . . . . . A 58 TYR HB2 . 19079 1 597 . 1 1 58 58 TYR HB3 H 1 2.588 0.015 . . . . . A 58 TYR HB3 . 19079 1 598 . 1 1 58 58 TYR HD1 H 1 6.845 0.000 . . . . . A 58 TYR HD1 . 19079 1 599 . 1 1 58 58 TYR C C 13 172.177 0.003 . . . . . A 58 TYR C . 19079 1 600 . 1 1 58 58 TYR CA C 13 54.179 0.115 . . . . . A 58 TYR CA . 19079 1 601 . 1 1 58 58 TYR CB C 13 44.751 0.068 . . . . . A 58 TYR CB . 19079 1 602 . 1 1 58 58 TYR N N 15 121.251 0.038 . . . . . A 58 TYR N . 19079 1 603 . 1 1 59 59 TYR H H 1 7.851 0.007 . . . . . A 59 TYR H . 19079 1 604 . 1 1 59 59 TYR HA H 1 3.155 0.008 . . . . . A 59 TYR HA . 19079 1 605 . 1 1 59 59 TYR HB2 H 1 3.271 0.001 . . . . . A 59 TYR HB2 . 19079 1 606 . 1 1 59 59 TYR HB3 H 1 3.267 0.005 . . . . . A 59 TYR HB3 . 19079 1 607 . 1 1 59 59 TYR C C 13 173.490 0.005 . . . . . A 59 TYR C . 19079 1 608 . 1 1 59 59 TYR CA C 13 56.439 0.040 . . . . . A 59 TYR CA . 19079 1 609 . 1 1 59 59 TYR CB C 13 38.280 0.040 . . . . . A 59 TYR CB . 19079 1 610 . 1 1 59 59 TYR N N 15 119.921 0.052 . . . . . A 59 TYR N . 19079 1 611 . 1 1 60 60 SER H H 1 7.184 0.006 . . . . . A 60 SER H . 19079 1 612 . 1 1 60 60 SER HA H 1 4.286 0.012 . . . . . A 60 SER HA . 19079 1 613 . 1 1 60 60 SER HB2 H 1 3.389 0.007 . . . . . A 60 SER HB2 . 19079 1 614 . 1 1 60 60 SER HB3 H 1 3.260 0.005 . . . . . A 60 SER HB3 . 19079 1 615 . 1 1 60 60 SER C C 13 174.282 0.008 . . . . . A 60 SER C . 19079 1 616 . 1 1 60 60 SER CA C 13 54.201 0.070 . . . . . A 60 SER CA . 19079 1 617 . 1 1 60 60 SER CB C 13 63.429 0.077 . . . . . A 60 SER CB . 19079 1 618 . 1 1 60 60 SER N N 15 122.333 0.092 . . . . . A 60 SER N . 19079 1 619 . 1 1 61 61 ARG H H 1 9.058 0.011 . . . . . A 61 ARG H . 19079 1 620 . 1 1 61 61 ARG HA H 1 3.755 0.007 . . . . . A 61 ARG HA . 19079 1 621 . 1 1 61 61 ARG HB2 H 1 2.078 0.038 . . . . . A 61 ARG HB2 . 19079 1 622 . 1 1 61 61 ARG HB3 H 1 1.978 0.017 . . . . . A 61 ARG HB3 . 19079 1 623 . 1 1 61 61 ARG HG2 H 1 1.770 0.004 . . . . . A 61 ARG HG2 . 19079 1 624 . 1 1 61 61 ARG HG3 H 1 1.677 0.002 . . . . . A 61 ARG HG3 . 19079 1 625 . 1 1 61 61 ARG HD2 H 1 3.346 0.010 . . . . . A 61 ARG HD2 . 19079 1 626 . 1 1 61 61 ARG HD3 H 1 3.326 0.014 . . . . . A 61 ARG HD3 . 19079 1 627 . 1 1 61 61 ARG C C 13 179.454 0.023 . . . . . A 61 ARG C . 19079 1 628 . 1 1 61 61 ARG CA C 13 58.733 0.099 . . . . . A 61 ARG CA . 19079 1 629 . 1 1 61 61 ARG CB C 13 29.216 0.074 . . . . . A 61 ARG CB . 19079 1 630 . 1 1 61 61 ARG CG C 13 26.580 0.053 . . . . . A 61 ARG CG . 19079 1 631 . 1 1 61 61 ARG CD C 13 43.768 0.025 . . . . . A 61 ARG CD . 19079 1 632 . 1 1 61 61 ARG N N 15 131.876 0.056 . . . . . A 61 ARG N . 19079 1 633 . 1 1 62 62 SER H H 1 8.933 0.008 . . . . . A 62 SER H . 19079 1 634 . 1 1 62 62 SER HA H 1 4.021 0.123 . . . . . A 62 SER HA . 19079 1 635 . 1 1 62 62 SER HB2 H 1 3.823 0.019 . . . . . A 62 SER HB2 . 19079 1 636 . 1 1 62 62 SER HB3 H 1 3.851 0.023 . . . . . A 62 SER HB3 . 19079 1 637 . 1 1 62 62 SER C C 13 177.405 0.062 . . . . . A 62 SER C . 19079 1 638 . 1 1 62 62 SER CA C 13 60.787 0.219 . . . . . A 62 SER CA . 19079 1 639 . 1 1 62 62 SER CB C 13 60.994 0.139 . . . . . A 62 SER CB . 19079 1 640 . 1 1 62 62 SER N N 15 115.806 0.044 . . . . . A 62 SER N . 19079 1 641 . 1 1 63 63 LEU H H 1 7.372 0.009 . . . . . A 63 LEU H . 19079 1 642 . 1 1 63 63 LEU HA H 1 4.315 0.009 . . . . . A 63 LEU HA . 19079 1 643 . 1 1 63 63 LEU HB2 H 1 1.328 0.017 . . . . . A 63 LEU HB2 . 19079 1 644 . 1 1 63 63 LEU HB3 H 1 1.339 0.008 . . . . . A 63 LEU HB3 . 19079 1 645 . 1 1 63 63 LEU HG H 1 1.487 0.015 . . . . . A 63 LEU HG . 19079 1 646 . 1 1 63 63 LEU HD11 H 1 0.699 0.006 . . . . . A 63 LEU HD11 . 19079 1 647 . 1 1 63 63 LEU HD12 H 1 0.699 0.006 . . . . . A 63 LEU HD12 . 19079 1 648 . 1 1 63 63 LEU HD13 H 1 0.699 0.006 . . . . . A 63 LEU HD13 . 19079 1 649 . 1 1 63 63 LEU HD21 H 1 0.739 0.003 . . . . . A 63 LEU HD21 . 19079 1 650 . 1 1 63 63 LEU HD22 H 1 0.739 0.003 . . . . . A 63 LEU HD22 . 19079 1 651 . 1 1 63 63 LEU HD23 H 1 0.739 0.003 . . . . . A 63 LEU HD23 . 19079 1 652 . 1 1 63 63 LEU C C 13 175.462 0.046 . . . . . A 63 LEU C . 19079 1 653 . 1 1 63 63 LEU CA C 13 54.589 0.192 . . . . . A 63 LEU CA . 19079 1 654 . 1 1 63 63 LEU CB C 13 41.583 0.106 . . . . . A 63 LEU CB . 19079 1 655 . 1 1 63 63 LEU CG C 13 26.874 0.189 . . . . . A 63 LEU CG . 19079 1 656 . 1 1 63 63 LEU CD1 C 13 25.357 0.087 . . . . . A 63 LEU CD1 . 19079 1 657 . 1 1 63 63 LEU CD2 C 13 22.129 0.031 . . . . . A 63 LEU CD2 . 19079 1 658 . 1 1 63 63 LEU N N 15 120.142 0.043 . . . . . A 63 LEU N . 19079 1 659 . 1 1 64 64 ASP H H 1 8.122 0.007 . . . . . A 64 ASP H . 19079 1 660 . 1 1 64 64 ASP HA H 1 4.308 0.003 . . . . . A 64 ASP HA . 19079 1 661 . 1 1 64 64 ASP HB2 H 1 2.989 0.011 . . . . . A 64 ASP HB2 . 19079 1 662 . 1 1 64 64 ASP HB3 H 1 2.988 0.011 . . . . . A 64 ASP HB3 . 19079 1 663 . 1 1 64 64 ASP C C 13 174.405 0.030 . . . . . A 64 ASP C . 19079 1 664 . 1 1 64 64 ASP CA C 13 54.269 0.125 . . . . . A 64 ASP CA . 19079 1 665 . 1 1 64 64 ASP CB C 13 39.892 0.141 . . . . . A 64 ASP CB . 19079 1 666 . 1 1 64 64 ASP N N 15 124.723 0.061 . . . . . A 64 ASP N . 19079 1 667 . 1 1 65 65 ARG H H 1 7.434 0.008 . . . . . A 65 ARG H . 19079 1 668 . 1 1 65 65 ARG HA H 1 4.648 0.019 . . . . . A 65 ARG HA . 19079 1 669 . 1 1 65 65 ARG HB2 H 1 1.606 0.009 . . . . . A 65 ARG HB2 . 19079 1 670 . 1 1 65 65 ARG HB3 H 1 1.608 0.009 . . . . . A 65 ARG HB3 . 19079 1 671 . 1 1 65 65 ARG HG2 H 1 0.994 0.010 . . . . . A 65 ARG HG2 . 19079 1 672 . 1 1 65 65 ARG HG3 H 1 0.953 0.016 . . . . . A 65 ARG HG3 . 19079 1 673 . 1 1 65 65 ARG HD2 H 1 3.089 0.006 . . . . . A 65 ARG HD2 . 19079 1 674 . 1 1 65 65 ARG HD3 H 1 2.908 0.007 . . . . . A 65 ARG HD3 . 19079 1 675 . 1 1 65 65 ARG C C 13 172.842 0.025 . . . . . A 65 ARG C . 19079 1 676 . 1 1 65 65 ARG CA C 13 54.327 0.107 . . . . . A 65 ARG CA . 19079 1 677 . 1 1 65 65 ARG CB C 13 33.013 0.134 . . . . . A 65 ARG CB . 19079 1 678 . 1 1 65 65 ARG CG C 13 25.392 0.103 . . . . . A 65 ARG CG . 19079 1 679 . 1 1 65 65 ARG CD C 13 43.609 0.087 . . . . . A 65 ARG CD . 19079 1 680 . 1 1 65 65 ARG N N 15 111.932 0.081 . . . . . A 65 ARG N . 19079 1 681 . 1 1 66 66 TYR H H 1 8.068 0.006 . . . . . A 66 TYR H . 19079 1 682 . 1 1 66 66 TYR HA H 1 4.821 0.008 . . . . . A 66 TYR HA . 19079 1 683 . 1 1 66 66 TYR HB2 H 1 3.282 0.013 . . . . . A 66 TYR HB2 . 19079 1 684 . 1 1 66 66 TYR HB3 H 1 3.285 0.012 . . . . . A 66 TYR HB3 . 19079 1 685 . 1 1 66 66 TYR HE2 H 1 6.934 0.058 . . . . . A 66 TYR HE2 . 19079 1 686 . 1 1 66 66 TYR C C 13 176.123 0.033 . . . . . A 66 TYR C . 19079 1 687 . 1 1 66 66 TYR CA C 13 56.752 0.020 . . . . . A 66 TYR CA . 19079 1 688 . 1 1 66 66 TYR CB C 13 41.877 0.118 . . . . . A 66 TYR CB . 19079 1 689 . 1 1 66 66 TYR N N 15 121.286 0.059 . . . . . A 66 TYR N . 19079 1 690 . 1 1 67 67 ILE H H 1 8.640 0.019 . . . . . A 67 ILE H . 19079 1 691 . 1 1 67 67 ILE HA H 1 4.620 0.006 . . . . . A 67 ILE HA . 19079 1 692 . 1 1 67 67 ILE HB H 1 0.911 0.011 . . . . . A 67 ILE HB . 19079 1 693 . 1 1 67 67 ILE HG12 H 1 0.936 0.011 . . . . . A 67 ILE HG12 . 19079 1 694 . 1 1 67 67 ILE HG13 H 1 0.945 0.005 . . . . . A 67 ILE HG13 . 19079 1 695 . 1 1 67 67 ILE HG21 H 1 0.950 0.011 . . . . . A 67 ILE HG21 . 19079 1 696 . 1 1 67 67 ILE HG22 H 1 0.950 0.011 . . . . . A 67 ILE HG22 . 19079 1 697 . 1 1 67 67 ILE HG23 H 1 0.950 0.011 . . . . . A 67 ILE HG23 . 19079 1 698 . 1 1 67 67 ILE HD11 H 1 0.477 0.007 . . . . . A 67 ILE HD11 . 19079 1 699 . 1 1 67 67 ILE HD12 H 1 0.477 0.007 . . . . . A 67 ILE HD12 . 19079 1 700 . 1 1 67 67 ILE HD13 H 1 0.477 0.007 . . . . . A 67 ILE HD13 . 19079 1 701 . 1 1 67 67 ILE CA C 13 57.840 0.133 . . . . . A 67 ILE CA . 19079 1 702 . 1 1 67 67 ILE CB C 13 41.191 0.108 . . . . . A 67 ILE CB . 19079 1 703 . 1 1 67 67 ILE CG1 C 13 26.773 0.015 . . . . . A 67 ILE CG1 . 19079 1 704 . 1 1 67 67 ILE CG2 C 13 16.663 0.032 . . . . . A 67 ILE CG2 . 19079 1 705 . 1 1 67 67 ILE CD1 C 13 13.695 0.040 . . . . . A 67 ILE CD1 . 19079 1 706 . 1 1 67 67 ILE N N 15 119.080 0.058 . . . . . A 67 ILE N . 19079 1 707 . 1 1 68 68 PRO HA H 1 4.772 0.036 . . . . . A 68 PRO HA . 19079 1 708 . 1 1 68 68 PRO HB2 H 1 2.416 0.004 . . . . . A 68 PRO HB2 . 19079 1 709 . 1 1 68 68 PRO HB3 H 1 2.420 0.001 . . . . . A 68 PRO HB3 . 19079 1 710 . 1 1 68 68 PRO HG2 H 1 2.071 0.004 . . . . . A 68 PRO HG2 . 19079 1 711 . 1 1 68 68 PRO HG3 H 1 2.072 0.003 . . . . . A 68 PRO HG3 . 19079 1 712 . 1 1 68 68 PRO HD2 H 1 3.715 0.010 . . . . . A 68 PRO HD2 . 19079 1 713 . 1 1 68 68 PRO HD3 H 1 3.715 0.010 . . . . . A 68 PRO HD3 . 19079 1 714 . 1 1 68 68 PRO CA C 13 62.709 0.135 . . . . . A 68 PRO CA . 19079 1 715 . 1 1 68 68 PRO CB C 13 32.923 0.093 . . . . . A 68 PRO CB . 19079 1 716 . 1 1 68 68 PRO CG C 13 24.829 0.056 . . . . . A 68 PRO CG . 19079 1 717 . 1 1 68 68 PRO CD C 13 54.126 0.223 . . . . . A 68 PRO CD . 19079 1 718 . 1 1 69 69 VAL H H 1 8.866 0.008 . . . . . A 69 VAL H . 19079 1 719 . 1 1 69 69 VAL HA H 1 4.764 0.011 . . . . . A 69 VAL HA . 19079 1 720 . 1 1 69 69 VAL HB H 1 2.265 0.015 . . . . . A 69 VAL HB . 19079 1 721 . 1 1 69 69 VAL HG11 H 1 1.034 0.010 . . . . . A 69 VAL HG11 . 19079 1 722 . 1 1 69 69 VAL HG12 H 1 1.034 0.010 . . . . . A 69 VAL HG12 . 19079 1 723 . 1 1 69 69 VAL HG13 H 1 1.034 0.010 . . . . . A 69 VAL HG13 . 19079 1 724 . 1 1 69 69 VAL HG21 H 1 0.617 0.007 . . . . . A 69 VAL HG21 . 19079 1 725 . 1 1 69 69 VAL HG22 H 1 0.617 0.007 . . . . . A 69 VAL HG22 . 19079 1 726 . 1 1 69 69 VAL HG23 H 1 0.617 0.007 . . . . . A 69 VAL HG23 . 19079 1 727 . 1 1 69 69 VAL C C 13 171.299 0.013 . . . . . A 69 VAL C . 19079 1 728 . 1 1 69 69 VAL CA C 13 60.758 0.074 . . . . . A 69 VAL CA . 19079 1 729 . 1 1 69 69 VAL CB C 13 36.158 0.044 . . . . . A 69 VAL CB . 19079 1 730 . 1 1 69 69 VAL CG1 C 13 21.816 0.113 . . . . . A 69 VAL CG1 . 19079 1 731 . 1 1 69 69 VAL CG2 C 13 20.542 0.016 . . . . . A 69 VAL CG2 . 19079 1 732 . 1 1 69 69 VAL N N 15 120.668 0.054 . . . . . A 69 VAL N . 19079 1 733 . 1 1 70 70 GLU H H 1 8.303 0.003 . . . . . A 70 GLU H . 19079 1 734 . 1 1 70 70 GLU HA H 1 4.694 0.012 . . . . . A 70 GLU HA . 19079 1 735 . 1 1 70 70 GLU HB2 H 1 2.082 0.015 . . . . . A 70 GLU HB2 . 19079 1 736 . 1 1 70 70 GLU HB3 H 1 2.010 0.022 . . . . . A 70 GLU HB3 . 19079 1 737 . 1 1 70 70 GLU HG2 H 1 2.274 0.003 . . . . . A 70 GLU HG2 . 19079 1 738 . 1 1 70 70 GLU HG3 H 1 2.274 0.003 . . . . . A 70 GLU HG3 . 19079 1 739 . 1 1 70 70 GLU C C 13 176.084 0.048 . . . . . A 70 GLU C . 19079 1 740 . 1 1 70 70 GLU CA C 13 55.438 0.047 . . . . . A 70 GLU CA . 19079 1 741 . 1 1 70 70 GLU CB C 13 31.941 0.157 . . . . . A 70 GLU CB . 19079 1 742 . 1 1 70 70 GLU CG C 13 36.106 0.073 . . . . . A 70 GLU CG . 19079 1 743 . 1 1 70 70 GLU N N 15 127.352 0.056 . . . . . A 70 GLU N . 19079 1 744 . 1 1 71 71 CYS H H 1 8.044 0.010 . . . . . A 71 CYS H . 19079 1 745 . 1 1 71 71 CYS HA H 1 5.283 0.009 . . . . . A 71 CYS HA . 19079 1 746 . 1 1 71 71 CYS HB2 H 1 2.503 0.013 . . . . . A 71 CYS HB2 . 19079 1 747 . 1 1 71 71 CYS HB3 H 1 3.132 0.014 . . . . . A 71 CYS HB3 . 19079 1 748 . 1 1 71 71 CYS C C 13 173.987 0.027 . . . . . A 71 CYS C . 19079 1 749 . 1 1 71 71 CYS CA C 13 56.927 0.061 . . . . . A 71 CYS CA . 19079 1 750 . 1 1 71 71 CYS CB C 13 32.056 0.063 . . . . . A 71 CYS CB . 19079 1 751 . 1 1 71 71 CYS N N 15 118.985 0.103 . . . . . A 71 CYS N . 19079 1 752 . 1 1 72 72 GLU H H 1 8.651 0.010 . . . . . A 72 GLU H . 19079 1 753 . 1 1 72 72 GLU HA H 1 4.550 0.012 . . . . . A 72 GLU HA . 19079 1 754 . 1 1 72 72 GLU HB2 H 1 1.903 0.011 . . . . . A 72 GLU HB2 . 19079 1 755 . 1 1 72 72 GLU HB3 H 1 1.901 0.011 . . . . . A 72 GLU HB3 . 19079 1 756 . 1 1 72 72 GLU HG2 H 1 2.276 0.006 . . . . . A 72 GLU HG2 . 19079 1 757 . 1 1 72 72 GLU HG3 H 1 2.155 0.006 . . . . . A 72 GLU HG3 . 19079 1 758 . 1 1 72 72 GLU C C 13 175.540 0.010 . . . . . A 72 GLU C . 19079 1 759 . 1 1 72 72 GLU CA C 13 54.422 0.066 . . . . . A 72 GLU CA . 19079 1 760 . 1 1 72 72 GLU CB C 13 32.723 0.076 . . . . . A 72 GLU CB . 19079 1 761 . 1 1 72 72 GLU CG C 13 36.148 0.031 . . . . . A 72 GLU CG . 19079 1 762 . 1 1 72 72 GLU N N 15 119.188 0.068 . . . . . A 72 GLU N . 19079 1 763 . 1 1 73 73 ALA H H 1 8.825 0.006 . . . . . A 73 ALA H . 19079 1 764 . 1 1 73 73 ALA HA H 1 4.894 0.006 . . . . . A 73 ALA HA . 19079 1 765 . 1 1 73 73 ALA HB1 H 1 1.296 0.005 . . . . . A 73 ALA HB1 . 19079 1 766 . 1 1 73 73 ALA HB2 H 1 1.296 0.005 . . . . . A 73 ALA HB2 . 19079 1 767 . 1 1 73 73 ALA HB3 H 1 1.296 0.005 . . . . . A 73 ALA HB3 . 19079 1 768 . 1 1 73 73 ALA C C 13 177.065 0.018 . . . . . A 73 ALA C . 19079 1 769 . 1 1 73 73 ALA CA C 13 51.934 0.055 . . . . . A 73 ALA CA . 19079 1 770 . 1 1 73 73 ALA CB C 13 19.744 0.056 . . . . . A 73 ALA CB . 19079 1 771 . 1 1 73 73 ALA N N 15 128.127 0.040 . . . . . A 73 ALA N . 19079 1 772 . 1 1 74 74 HIS H H 1 8.813 0.008 . . . . . A 74 HIS H . 19079 1 773 . 1 1 74 74 HIS HA H 1 4.730 0.005 . . . . . A 74 HIS HA . 19079 1 774 . 1 1 74 74 HIS HB2 H 1 3.078 0.018 . . . . . A 74 HIS HB2 . 19079 1 775 . 1 1 74 74 HIS HB3 H 1 3.052 0.014 . . . . . A 74 HIS HB3 . 19079 1 776 . 1 1 74 74 HIS C C 13 173.973 0.105 . . . . . A 74 HIS C . 19079 1 777 . 1 1 74 74 HIS CA C 13 54.940 0.060 . . . . . A 74 HIS CA . 19079 1 778 . 1 1 74 74 HIS CB C 13 32.641 0.202 . . . . . A 74 HIS CB . 19079 1 779 . 1 1 74 74 HIS N N 15 120.049 0.109 . . . . . A 74 HIS N . 19079 1 780 . 1 1 75 75 ASP H H 1 8.951 0.011 . . . . . A 75 ASP H . 19079 1 781 . 1 1 75 75 ASP HA H 1 4.619 0.002 . . . . . A 75 ASP HA . 19079 1 782 . 1 1 75 75 ASP HB2 H 1 3.009 0.013 . . . . . A 75 ASP HB2 . 19079 1 783 . 1 1 75 75 ASP HB3 H 1 3.009 0.013 . . . . . A 75 ASP HB3 . 19079 1 784 . 1 1 75 75 ASP CA C 13 57.576 0.097 . . . . . A 75 ASP CA . 19079 1 785 . 1 1 75 75 ASP CB C 13 42.215 0.151 . . . . . A 75 ASP CB . 19079 1 786 . 1 1 75 75 ASP N N 15 125.469 0.155 . . . . . A 75 ASP N . 19079 1 787 . 1 1 76 76 TRP H H 1 7.574 0.005 . . . . . A 76 TRP H . 19079 1 788 . 1 1 76 76 TRP HA H 1 5.455 0.010 . . . . . A 76 TRP HA . 19079 1 789 . 1 1 76 76 TRP HB2 H 1 3.038 0.012 . . . . . A 76 TRP HB2 . 19079 1 790 . 1 1 76 76 TRP HB3 H 1 3.037 0.013 . . . . . A 76 TRP HB3 . 19079 1 791 . 1 1 76 76 TRP CA C 13 54.833 0.153 . . . . . A 76 TRP CA . 19079 1 792 . 1 1 76 76 TRP CB C 13 31.701 0.049 . . . . . A 76 TRP CB . 19079 1 793 . 1 1 76 76 TRP N N 15 113.768 0.058 . . . . . A 76 TRP N . 19079 1 794 . 1 1 77 77 TYR H H 1 8.981 0.010 . . . . . A 77 TYR H . 19079 1 795 . 1 1 77 77 TYR HB2 H 1 3.019 0.013 . . . . . A 77 TYR HB2 . 19079 1 796 . 1 1 77 77 TYR HB3 H 1 3.013 0.012 . . . . . A 77 TYR HB3 . 19079 1 797 . 1 1 77 77 TYR CA C 13 57.248 0.000 . . . . . A 77 TYR CA . 19079 1 798 . 1 1 77 77 TYR CB C 13 33.700 0.067 . . . . . A 77 TYR CB . 19079 1 799 . 1 1 77 77 TYR N N 15 122.650 0.032 . . . . . A 77 TYR N . 19079 1 800 . 1 1 78 78 PRO HA H 1 4.493 0.010 . . . . . A 78 PRO HA . 19079 1 801 . 1 1 78 78 PRO HB2 H 1 1.920 0.014 . . . . . A 78 PRO HB2 . 19079 1 802 . 1 1 78 78 PRO HB3 H 1 1.653 0.008 . . . . . A 78 PRO HB3 . 19079 1 803 . 1 1 78 78 PRO HG2 H 1 1.720 0.001 . . . . . A 78 PRO HG2 . 19079 1 804 . 1 1 78 78 PRO HG3 H 1 1.659 0.008 . . . . . A 78 PRO HG3 . 19079 1 805 . 1 1 78 78 PRO CA C 13 62.242 0.051 . . . . . A 78 PRO CA . 19079 1 806 . 1 1 78 78 PRO CB C 13 31.237 0.127 . . . . . A 78 PRO CB . 19079 1 807 . 1 1 78 78 PRO CG C 13 27.181 0.084 . . . . . A 78 PRO CG . 19079 1 808 . 1 1 78 78 PRO CD C 13 50.968 0.097 . . . . . A 78 PRO CD . 19079 1 809 . 1 1 79 79 VAL H H 1 8.512 0.010 . . . . . A 79 VAL H . 19079 1 810 . 1 1 79 79 VAL HA H 1 3.953 0.009 . . . . . A 79 VAL HA . 19079 1 811 . 1 1 79 79 VAL HB H 1 1.904 0.000 . . . . . A 79 VAL HB . 19079 1 812 . 1 1 79 79 VAL HG11 H 1 0.821 0.011 . . . . . A 79 VAL HG11 . 19079 1 813 . 1 1 79 79 VAL HG12 H 1 0.821 0.011 . . . . . A 79 VAL HG12 . 19079 1 814 . 1 1 79 79 VAL HG13 H 1 0.821 0.011 . . . . . A 79 VAL HG13 . 19079 1 815 . 1 1 79 79 VAL HG21 H 1 0.496 0.010 . . . . . A 79 VAL HG21 . 19079 1 816 . 1 1 79 79 VAL HG22 H 1 0.496 0.010 . . . . . A 79 VAL HG22 . 19079 1 817 . 1 1 79 79 VAL HG23 H 1 0.496 0.010 . . . . . A 79 VAL HG23 . 19079 1 818 . 1 1 79 79 VAL C C 13 174.991 0.158 . . . . . A 79 VAL C . 19079 1 819 . 1 1 79 79 VAL CA C 13 61.545 0.090 . . . . . A 79 VAL CA . 19079 1 820 . 1 1 79 79 VAL CB C 13 33.090 0.039 . . . . . A 79 VAL CB . 19079 1 821 . 1 1 79 79 VAL CG1 C 13 21.712 0.039 . . . . . A 79 VAL CG1 . 19079 1 822 . 1 1 79 79 VAL CG2 C 13 20.491 0.012 . . . . . A 79 VAL CG2 . 19079 1 823 . 1 1 79 79 VAL N N 15 123.871 0.054 . . . . . A 79 VAL N . 19079 1 824 . 1 1 80 80 GLU H H 1 8.068 0.015 . . . . . A 80 GLU H . 19079 1 825 . 1 1 80 80 GLU HA H 1 4.072 0.010 . . . . . A 80 GLU HA . 19079 1 826 . 1 1 80 80 GLU HB2 H 1 2.154 0.012 . . . . . A 80 GLU HB2 . 19079 1 827 . 1 1 80 80 GLU HB3 H 1 1.899 0.009 . . . . . A 80 GLU HB3 . 19079 1 828 . 1 1 80 80 GLU HG2 H 1 2.438 0.007 . . . . . A 80 GLU HG2 . 19079 1 829 . 1 1 80 80 GLU HG3 H 1 2.429 0.017 . . . . . A 80 GLU HG3 . 19079 1 830 . 1 1 80 80 GLU C C 13 175.607 0.032 . . . . . A 80 GLU C . 19079 1 831 . 1 1 80 80 GLU CA C 13 56.291 0.031 . . . . . A 80 GLU CA . 19079 1 832 . 1 1 80 80 GLU CB C 13 30.272 0.126 . . . . . A 80 GLU CB . 19079 1 833 . 1 1 80 80 GLU CG C 13 36.134 0.049 . . . . . A 80 GLU CG . 19079 1 834 . 1 1 80 80 GLU N N 15 124.050 0.057 . . . . . A 80 GLU N . 19079 1 835 . 1 1 81 81 GLU H H 1 8.751 0.009 . . . . . A 81 GLU H . 19079 1 836 . 1 1 81 81 GLU HA H 1 4.194 0.013 . . . . . A 81 GLU HA . 19079 1 837 . 1 1 81 81 GLU HB2 H 1 2.047 0.005 . . . . . A 81 GLU HB2 . 19079 1 838 . 1 1 81 81 GLU HB3 H 1 2.053 0.010 . . . . . A 81 GLU HB3 . 19079 1 839 . 1 1 81 81 GLU HG2 H 1 2.387 0.039 . . . . . A 81 GLU HG2 . 19079 1 840 . 1 1 81 81 GLU HG3 H 1 2.429 0.011 . . . . . A 81 GLU HG3 . 19079 1 841 . 1 1 81 81 GLU C C 13 175.817 0.125 . . . . . A 81 GLU C . 19079 1 842 . 1 1 81 81 GLU CA C 13 57.390 0.066 . . . . . A 81 GLU CA . 19079 1 843 . 1 1 81 81 GLU CB C 13 30.713 0.063 . . . . . A 81 GLU CB . 19079 1 844 . 1 1 81 81 GLU CG C 13 36.133 0.081 . . . . . A 81 GLU CG . 19079 1 845 . 1 1 81 81 GLU N N 15 120.701 0.025 . . . . . A 81 GLU N . 19079 1 846 . 1 1 82 82 THR H H 1 8.631 0.009 . . . . . A 82 THR H . 19079 1 847 . 1 1 82 82 THR HA H 1 4.688 0.027 . . . . . A 82 THR HA . 19079 1 848 . 1 1 82 82 THR HB H 1 3.886 0.003 . . . . . A 82 THR HB . 19079 1 849 . 1 1 82 82 THR HG21 H 1 1.008 0.051 . . . . . A 82 THR HG21 . 19079 1 850 . 1 1 82 82 THR HG22 H 1 1.008 0.051 . . . . . A 82 THR HG22 . 19079 1 851 . 1 1 82 82 THR HG23 H 1 1.008 0.051 . . . . . A 82 THR HG23 . 19079 1 852 . 1 1 82 82 THR CA C 13 60.041 0.095 . . . . . A 82 THR CA . 19079 1 853 . 1 1 82 82 THR CB C 13 73.866 0.039 . . . . . A 82 THR CB . 19079 1 854 . 1 1 82 82 THR CG2 C 13 18.902 0.110 . . . . . A 82 THR CG2 . 19079 1 855 . 1 1 82 82 THR N N 15 115.162 0.048 . . . . . A 82 THR N . 19079 1 856 . 1 1 83 83 GLN H H 1 8.714 0.006 . . . . . A 83 GLN H . 19079 1 857 . 1 1 83 83 GLN HA H 1 4.629 0.015 . . . . . A 83 GLN HA . 19079 1 858 . 1 1 83 83 GLN HB2 H 1 1.944 0.000 . . . . . A 83 GLN HB2 . 19079 1 859 . 1 1 83 83 GLN HB3 H 1 2.146 0.010 . . . . . A 83 GLN HB3 . 19079 1 860 . 1 1 83 83 GLN HG2 H 1 2.312 0.000 . . . . . A 83 GLN HG2 . 19079 1 861 . 1 1 83 83 GLN HG3 H 1 2.312 0.000 . . . . . A 83 GLN HG3 . 19079 1 862 . 1 1 83 83 GLN CA C 13 57.643 0.202 . . . . . A 83 GLN CA . 19079 1 863 . 1 1 83 83 GLN CB C 13 30.537 0.138 . . . . . A 83 GLN CB . 19079 1 864 . 1 1 83 83 GLN CG C 13 34.320 0.010 . . . . . A 83 GLN CG . 19079 1 865 . 1 1 83 83 GLN N N 15 116.650 0.143 . . . . . A 83 GLN N . 19079 1 866 . 1 1 84 84 TYR HB2 H 1 2.839 0.000 . . . . . A 84 TYR HB2 . 19079 1 867 . 1 1 86 86 PRO HA H 1 4.779 0.008 . . . . . A 86 PRO HA . 19079 1 868 . 1 1 86 86 PRO HB2 H 1 2.108 0.012 . . . . . A 86 PRO HB2 . 19079 1 869 . 1 1 86 86 PRO HB3 H 1 2.004 0.118 . . . . . A 86 PRO HB3 . 19079 1 870 . 1 1 86 86 PRO HG2 H 1 2.124 0.010 . . . . . A 86 PRO HG2 . 19079 1 871 . 1 1 86 86 PRO HG3 H 1 2.118 0.016 . . . . . A 86 PRO HG3 . 19079 1 872 . 1 1 86 86 PRO CA C 13 62.018 0.122 . . . . . A 86 PRO CA . 19079 1 873 . 1 1 86 86 PRO CB C 13 32.818 0.172 . . . . . A 86 PRO CB . 19079 1 874 . 1 1 86 86 PRO CG C 13 27.185 0.119 . . . . . A 86 PRO CG . 19079 1 875 . 1 1 87 87 LYS H H 1 8.936 0.007 . . . . . A 87 LYS H . 19079 1 876 . 1 1 87 87 LYS HA H 1 4.545 0.009 . . . . . A 87 LYS HA . 19079 1 877 . 1 1 87 87 LYS HB2 H 1 1.929 0.012 . . . . . A 87 LYS HB2 . 19079 1 878 . 1 1 87 87 LYS HB3 H 1 1.810 0.009 . . . . . A 87 LYS HB3 . 19079 1 879 . 1 1 87 87 LYS HG2 H 1 1.453 0.017 . . . . . A 87 LYS HG2 . 19079 1 880 . 1 1 87 87 LYS HG3 H 1 1.334 0.011 . . . . . A 87 LYS HG3 . 19079 1 881 . 1 1 87 87 LYS HD2 H 1 1.694 0.004 . . . . . A 87 LYS HD2 . 19079 1 882 . 1 1 87 87 LYS HD3 H 1 1.693 0.002 . . . . . A 87 LYS HD3 . 19079 1 883 . 1 1 87 87 LYS HE2 H 1 2.910 0.012 . . . . . A 87 LYS HE2 . 19079 1 884 . 1 1 87 87 LYS HE3 H 1 2.846 0.010 . . . . . A 87 LYS HE3 . 19079 1 885 . 1 1 87 87 LYS C C 13 176.411 0.041 . . . . . A 87 LYS C . 19079 1 886 . 1 1 87 87 LYS CA C 13 57.800 0.069 . . . . . A 87 LYS CA . 19079 1 887 . 1 1 87 87 LYS CB C 13 32.322 0.082 . . . . . A 87 LYS CB . 19079 1 888 . 1 1 87 87 LYS CG C 13 24.881 0.094 . . . . . A 87 LYS CG . 19079 1 889 . 1 1 87 87 LYS CD C 13 29.593 0.165 . . . . . A 87 LYS CD . 19079 1 890 . 1 1 87 87 LYS CE C 13 42.140 0.019 . . . . . A 87 LYS CE . 19079 1 891 . 1 1 87 87 LYS N N 15 123.136 0.087 . . . . . A 87 LYS N . 19079 1 892 . 1 1 88 88 HIS H H 1 8.490 0.007 . . . . . A 88 HIS H . 19079 1 893 . 1 1 88 88 HIS HA H 1 4.973 0.011 . . . . . A 88 HIS HA . 19079 1 894 . 1 1 88 88 HIS HB2 H 1 3.228 0.002 . . . . . A 88 HIS HB2 . 19079 1 895 . 1 1 88 88 HIS HB3 H 1 3.228 0.003 . . . . . A 88 HIS HB3 . 19079 1 896 . 1 1 88 88 HIS C C 13 171.431 0.033 . . . . . A 88 HIS C . 19079 1 897 . 1 1 88 88 HIS CA C 13 55.171 0.036 . . . . . A 88 HIS CA . 19079 1 898 . 1 1 88 88 HIS CB C 13 29.695 0.045 . . . . . A 88 HIS CB . 19079 1 899 . 1 1 88 88 HIS N N 15 119.788 0.055 . . . . . A 88 HIS N . 19079 1 900 . 1 1 89 89 ILE H H 1 8.417 0.010 . . . . . A 89 ILE H . 19079 1 901 . 1 1 89 89 ILE HA H 1 4.453 0.018 . . . . . A 89 ILE HA . 19079 1 902 . 1 1 89 89 ILE HB H 1 1.732 0.006 . . . . . A 89 ILE HB . 19079 1 903 . 1 1 89 89 ILE HG12 H 1 1.367 0.006 . . . . . A 89 ILE HG12 . 19079 1 904 . 1 1 89 89 ILE HG13 H 1 1.125 0.007 . . . . . A 89 ILE HG13 . 19079 1 905 . 1 1 89 89 ILE HG21 H 1 0.672 0.012 . . . . . A 89 ILE HG21 . 19079 1 906 . 1 1 89 89 ILE HG22 H 1 0.672 0.012 . . . . . A 89 ILE HG22 . 19079 1 907 . 1 1 89 89 ILE HG23 H 1 0.672 0.012 . . . . . A 89 ILE HG23 . 19079 1 908 . 1 1 89 89 ILE HD11 H 1 0.601 0.015 . . . . . A 89 ILE HD11 . 19079 1 909 . 1 1 89 89 ILE HD12 H 1 0.601 0.015 . . . . . A 89 ILE HD12 . 19079 1 910 . 1 1 89 89 ILE HD13 H 1 0.601 0.015 . . . . . A 89 ILE HD13 . 19079 1 911 . 1 1 89 89 ILE C C 13 176.167 0.096 . . . . . A 89 ILE C . 19079 1 912 . 1 1 89 89 ILE CA C 13 60.066 0.057 . . . . . A 89 ILE CA . 19079 1 913 . 1 1 89 89 ILE CB C 13 38.855 0.078 . . . . . A 89 ILE CB . 19079 1 914 . 1 1 89 89 ILE CG1 C 13 27.631 0.095 . . . . . A 89 ILE CG1 . 19079 1 915 . 1 1 89 89 ILE CG2 C 13 18.934 0.019 . . . . . A 89 ILE CG2 . 19079 1 916 . 1 1 89 89 ILE CD1 C 13 11.822 0.059 . . . . . A 89 ILE CD1 . 19079 1 917 . 1 1 89 89 ILE N N 15 120.371 0.050 . . . . . A 89 ILE N . 19079 1 918 . 1 1 90 90 GLN H H 1 8.286 0.013 . . . . . A 90 GLN H . 19079 1 919 . 1 1 90 90 GLN HA H 1 5.313 0.009 . . . . . A 90 GLN HA . 19079 1 920 . 1 1 90 90 GLN HB2 H 1 1.695 0.000 . . . . . A 90 GLN HB2 . 19079 1 921 . 1 1 90 90 GLN HB3 H 1 1.620 0.018 . . . . . A 90 GLN HB3 . 19079 1 922 . 1 1 90 90 GLN HG2 H 1 2.159 0.015 . . . . . A 90 GLN HG2 . 19079 1 923 . 1 1 90 90 GLN HG3 H 1 2.146 0.013 . . . . . A 90 GLN HG3 . 19079 1 924 . 1 1 90 90 GLN CA C 13 54.194 0.163 . . . . . A 90 GLN CA . 19079 1 925 . 1 1 90 90 GLN CB C 13 32.780 0.123 . . . . . A 90 GLN CB . 19079 1 926 . 1 1 90 90 GLN CG C 13 36.151 0.102 . . . . . A 90 GLN CG . 19079 1 927 . 1 1 90 90 GLN N N 15 122.913 0.050 . . . . . A 90 GLN N . 19079 1 928 . 1 1 91 91 TYR H H 1 8.086 0.011 . . . . . A 91 TYR H . 19079 1 929 . 1 1 91 91 TYR HA H 1 5.394 0.011 . . . . . A 91 TYR HA . 19079 1 930 . 1 1 91 91 TYR HB2 H 1 3.276 0.020 . . . . . A 91 TYR HB2 . 19079 1 931 . 1 1 91 91 TYR HB3 H 1 2.691 0.018 . . . . . A 91 TYR HB3 . 19079 1 932 . 1 1 91 91 TYR C C 13 175.762 0.000 . . . . . A 91 TYR C . 19079 1 933 . 1 1 91 91 TYR CA C 13 56.672 0.052 . . . . . A 91 TYR CA . 19079 1 934 . 1 1 91 91 TYR CB C 13 41.701 0.137 . . . . . A 91 TYR CB . 19079 1 935 . 1 1 91 91 TYR N N 15 117.779 0.072 . . . . . A 91 TYR N . 19079 1 936 . 1 1 92 92 ASN H H 1 8.529 0.007 . . . . . A 92 ASN H . 19079 1 937 . 1 1 92 92 ASN HA H 1 4.558 0.009 . . . . . A 92 ASN HA . 19079 1 938 . 1 1 92 92 ASN HB2 H 1 3.006 0.010 . . . . . A 92 ASN HB2 . 19079 1 939 . 1 1 92 92 ASN HB3 H 1 3.007 0.009 . . . . . A 92 ASN HB3 . 19079 1 940 . 1 1 92 92 ASN C C 13 172.369 0.206 . . . . . A 92 ASN C . 19079 1 941 . 1 1 92 92 ASN CA C 13 55.522 0.133 . . . . . A 92 ASN CA . 19079 1 942 . 1 1 92 92 ASN CB C 13 37.732 0.070 . . . . . A 92 ASN CB . 19079 1 943 . 1 1 92 92 ASN N N 15 113.182 0.085 . . . . . A 92 ASN N . 19079 1 944 . 1 1 93 93 LEU H H 1 7.846 0.012 . . . . . A 93 LEU H . 19079 1 945 . 1 1 93 93 LEU HA H 1 5.455 0.006 . . . . . A 93 LEU HA . 19079 1 946 . 1 1 93 93 LEU HB2 H 1 1.385 0.007 . . . . . A 93 LEU HB2 . 19079 1 947 . 1 1 93 93 LEU HB3 H 1 1.384 0.007 . . . . . A 93 LEU HB3 . 19079 1 948 . 1 1 93 93 LEU HG H 1 1.512 0.014 . . . . . A 93 LEU HG . 19079 1 949 . 1 1 93 93 LEU HD11 H 1 0.645 0.016 . . . . . A 93 LEU HD11 . 19079 1 950 . 1 1 93 93 LEU HD12 H 1 0.645 0.016 . . . . . A 93 LEU HD12 . 19079 1 951 . 1 1 93 93 LEU HD13 H 1 0.645 0.016 . . . . . A 93 LEU HD13 . 19079 1 952 . 1 1 93 93 LEU HD21 H 1 0.643 0.016 . . . . . A 93 LEU HD21 . 19079 1 953 . 1 1 93 93 LEU HD22 H 1 0.643 0.016 . . . . . A 93 LEU HD22 . 19079 1 954 . 1 1 93 93 LEU HD23 H 1 0.643 0.016 . . . . . A 93 LEU HD23 . 19079 1 955 . 1 1 93 93 LEU C C 13 177.709 0.058 . . . . . A 93 LEU C . 19079 1 956 . 1 1 93 93 LEU CA C 13 54.341 0.171 . . . . . A 93 LEU CA . 19079 1 957 . 1 1 93 93 LEU CB C 13 47.006 0.092 . . . . . A 93 LEU CB . 19079 1 958 . 1 1 93 93 LEU CG C 13 27.339 0.215 . . . . . A 93 LEU CG . 19079 1 959 . 1 1 93 93 LEU CD1 C 13 26.524 0.063 . . . . . A 93 LEU CD1 . 19079 1 960 . 1 1 93 93 LEU CD2 C 13 26.503 0.052 . . . . . A 93 LEU CD2 . 19079 1 961 . 1 1 93 93 LEU N N 15 117.359 0.173 . . . . . A 93 LEU N . 19079 1 962 . 1 1 94 94 LEU H H 1 9.155 0.013 . . . . . A 94 LEU H . 19079 1 963 . 1 1 94 94 LEU HA H 1 5.014 0.009 . . . . . A 94 LEU HA . 19079 1 964 . 1 1 94 94 LEU HB2 H 1 1.746 0.006 . . . . . A 94 LEU HB2 . 19079 1 965 . 1 1 94 94 LEU HB3 H 1 1.750 0.006 . . . . . A 94 LEU HB3 . 19079 1 966 . 1 1 94 94 LEU HG H 1 1.097 0.022 . . . . . A 94 LEU HG . 19079 1 967 . 1 1 94 94 LEU HD11 H 1 0.715 0.007 . . . . . A 94 LEU HD11 . 19079 1 968 . 1 1 94 94 LEU HD12 H 1 0.715 0.007 . . . . . A 94 LEU HD12 . 19079 1 969 . 1 1 94 94 LEU HD13 H 1 0.715 0.007 . . . . . A 94 LEU HD13 . 19079 1 970 . 1 1 94 94 LEU HD21 H 1 0.715 0.007 . . . . . A 94 LEU HD21 . 19079 1 971 . 1 1 94 94 LEU HD22 H 1 0.715 0.007 . . . . . A 94 LEU HD22 . 19079 1 972 . 1 1 94 94 LEU HD23 H 1 0.715 0.007 . . . . . A 94 LEU HD23 . 19079 1 973 . 1 1 94 94 LEU C C 13 175.771 0.049 . . . . . A 94 LEU C . 19079 1 974 . 1 1 94 94 LEU CA C 13 53.889 0.124 . . . . . A 94 LEU CA . 19079 1 975 . 1 1 94 94 LEU CB C 13 44.784 0.103 . . . . . A 94 LEU CB . 19079 1 976 . 1 1 94 94 LEU CG C 13 28.257 0.039 . . . . . A 94 LEU CG . 19079 1 977 . 1 1 94 94 LEU CD1 C 13 23.768 0.067 . . . . . A 94 LEU CD1 . 19079 1 978 . 1 1 94 94 LEU CD2 C 13 23.793 0.063 . . . . . A 94 LEU CD2 . 19079 1 979 . 1 1 94 94 LEU N N 15 123.298 0.050 . . . . . A 94 LEU N . 19079 1 980 . 1 1 95 95 ILE H H 1 8.920 0.010 . . . . . A 95 ILE H . 19079 1 981 . 1 1 95 95 ILE HA H 1 5.166 0.017 . . . . . A 95 ILE HA . 19079 1 982 . 1 1 95 95 ILE HB H 1 1.613 0.014 . . . . . A 95 ILE HB . 19079 1 983 . 1 1 95 95 ILE HG12 H 1 0.777 0.006 . . . . . A 95 ILE HG12 . 19079 1 984 . 1 1 95 95 ILE HG13 H 1 0.938 0.012 . . . . . A 95 ILE HG13 . 19079 1 985 . 1 1 95 95 ILE HG21 H 1 0.650 0.009 . . . . . A 95 ILE HG21 . 19079 1 986 . 1 1 95 95 ILE HG22 H 1 0.650 0.009 . . . . . A 95 ILE HG22 . 19079 1 987 . 1 1 95 95 ILE HG23 H 1 0.650 0.009 . . . . . A 95 ILE HG23 . 19079 1 988 . 1 1 95 95 ILE HD11 H 1 -0.053 0.010 . . . . . A 95 ILE HD11 . 19079 1 989 . 1 1 95 95 ILE HD12 H 1 -0.053 0.010 . . . . . A 95 ILE HD12 . 19079 1 990 . 1 1 95 95 ILE HD13 H 1 -0.053 0.010 . . . . . A 95 ILE HD13 . 19079 1 991 . 1 1 95 95 ILE C C 13 175.885 0.023 . . . . . A 95 ILE C . 19079 1 992 . 1 1 95 95 ILE CA C 13 59.795 0.076 . . . . . A 95 ILE CA . 19079 1 993 . 1 1 95 95 ILE CB C 13 39.820 0.106 . . . . . A 95 ILE CB . 19079 1 994 . 1 1 95 95 ILE CG1 C 13 27.330 0.152 . . . . . A 95 ILE CG1 . 19079 1 995 . 1 1 95 95 ILE CG2 C 13 16.805 0.090 . . . . . A 95 ILE CG2 . 19079 1 996 . 1 1 95 95 ILE CD1 C 13 12.171 0.071 . . . . . A 95 ILE CD1 . 19079 1 997 . 1 1 95 95 ILE N N 15 121.585 0.098 . . . . . A 95 ILE N . 19079 1 998 . 1 1 96 96 GLY H H 1 9.223 0.008 . . . . . A 96 GLY H . 19079 1 999 . 1 1 96 96 GLY HA2 H 1 4.237 0.016 . . . . . A 96 GLY HA2 . 19079 1 1000 . 1 1 96 96 GLY HA3 H 1 3.767 0.009 . . . . . A 96 GLY HA3 . 19079 1 1001 . 1 1 96 96 GLY C C 13 171.937 0.003 . . . . . A 96 GLY C . 19079 1 1002 . 1 1 96 96 GLY CA C 13 44.865 0.171 . . . . . A 96 GLY CA . 19079 1 1003 . 1 1 96 96 GLY N N 15 115.891 0.039 . . . . . A 96 GLY N . 19079 1 1004 . 1 1 97 97 GLU H H 1 8.197 0.006 . . . . . A 97 GLU H . 19079 1 1005 . 1 1 97 97 GLU HA H 1 4.831 0.003 . . . . . A 97 GLU HA . 19079 1 1006 . 1 1 97 97 GLU HB2 H 1 1.995 0.005 . . . . . A 97 GLU HB2 . 19079 1 1007 . 1 1 97 97 GLU HB3 H 1 1.995 0.005 . . . . . A 97 GLU HB3 . 19079 1 1008 . 1 1 97 97 GLU HG2 H 1 1.990 0.006 . . . . . A 97 GLU HG2 . 19079 1 1009 . 1 1 97 97 GLU HG3 H 1 1.994 0.009 . . . . . A 97 GLU HG3 . 19079 1 1010 . 1 1 97 97 GLU C C 13 175.567 0.016 . . . . . A 97 GLU C . 19079 1 1011 . 1 1 97 97 GLU CA C 13 55.736 0.060 . . . . . A 97 GLU CA . 19079 1 1012 . 1 1 97 97 GLU CB C 13 31.009 0.086 . . . . . A 97 GLU CB . 19079 1 1013 . 1 1 97 97 GLU CG C 13 36.751 0.052 . . . . . A 97 GLU CG . 19079 1 1014 . 1 1 97 97 GLU N N 15 119.340 0.020 . . . . . A 97 GLU N . 19079 1 1015 . 1 1 98 98 GLY H H 1 7.767 0.010 . . . . . A 98 GLY H . 19079 1 1016 . 1 1 98 98 GLY HA2 H 1 4.351 0.003 . . . . . A 98 GLY HA2 . 19079 1 1017 . 1 1 98 98 GLY HA3 H 1 3.959 0.011 . . . . . A 98 GLY HA3 . 19079 1 1018 . 1 1 98 98 GLY CA C 13 45.089 0.037 . . . . . A 98 GLY CA . 19079 1 1019 . 1 1 98 98 GLY N N 15 113.912 0.132 . . . . . A 98 GLY N . 19079 1 1020 . 1 1 99 99 PRO HA H 1 4.347 0.014 . . . . . A 99 PRO HA . 19079 1 1021 . 1 1 99 99 PRO HB2 H 1 1.794 0.011 . . . . . A 99 PRO HB2 . 19079 1 1022 . 1 1 99 99 PRO HB3 H 1 1.790 0.008 . . . . . A 99 PRO HB3 . 19079 1 1023 . 1 1 99 99 PRO HG2 H 1 1.854 0.015 . . . . . A 99 PRO HG2 . 19079 1 1024 . 1 1 99 99 PRO HG3 H 1 1.851 0.015 . . . . . A 99 PRO HG3 . 19079 1 1025 . 1 1 99 99 PRO HD2 H 1 3.630 0.005 . . . . . A 99 PRO HD2 . 19079 1 1026 . 1 1 99 99 PRO HD3 H 1 3.629 0.005 . . . . . A 99 PRO HD3 . 19079 1 1027 . 1 1 99 99 PRO CA C 13 62.396 0.122 . . . . . A 99 PRO CA . 19079 1 1028 . 1 1 99 99 PRO CB C 13 32.558 0.164 . . . . . A 99 PRO CB . 19079 1 1029 . 1 1 99 99 PRO CG C 13 27.264 0.150 . . . . . A 99 PRO CG . 19079 1 1030 . 1 1 99 99 PRO CD C 13 49.856 0.039 . . . . . A 99 PRO CD . 19079 1 1031 . 1 1 100 100 CYS H H 1 8.219 0.008 . . . . . A 100 CYS H . 19079 1 1032 . 1 1 100 100 CYS HA H 1 4.567 0.024 . . . . . A 100 CYS HA . 19079 1 1033 . 1 1 100 100 CYS HB2 H 1 2.769 0.025 . . . . . A 100 CYS HB2 . 19079 1 1034 . 1 1 100 100 CYS HB3 H 1 2.688 0.005 . . . . . A 100 CYS HB3 . 19079 1 1035 . 1 1 100 100 CYS C C 13 172.077 0.013 . . . . . A 100 CYS C . 19079 1 1036 . 1 1 100 100 CYS CA C 13 60.097 0.115 . . . . . A 100 CYS CA . 19079 1 1037 . 1 1 100 100 CYS CB C 13 28.063 0.065 . . . . . A 100 CYS CB . 19079 1 1038 . 1 1 100 100 CYS N N 15 122.972 0.127 . . . . . A 100 CYS N . 19079 1 1039 . 1 1 101 101 VAL H H 1 8.662 0.008 . . . . . A 101 VAL H . 19079 1 1040 . 1 1 101 101 VAL HA H 1 4.888 0.010 . . . . . A 101 VAL HA . 19079 1 1041 . 1 1 101 101 VAL HB H 1 2.393 0.005 . . . . . A 101 VAL HB . 19079 1 1042 . 1 1 101 101 VAL HG11 H 1 0.973 0.008 . . . . . A 101 VAL HG11 . 19079 1 1043 . 1 1 101 101 VAL HG12 H 1 0.973 0.008 . . . . . A 101 VAL HG12 . 19079 1 1044 . 1 1 101 101 VAL HG13 H 1 0.973 0.008 . . . . . A 101 VAL HG13 . 19079 1 1045 . 1 1 101 101 VAL HG21 H 1 0.786 0.006 . . . . . A 101 VAL HG21 . 19079 1 1046 . 1 1 101 101 VAL HG22 H 1 0.786 0.006 . . . . . A 101 VAL HG22 . 19079 1 1047 . 1 1 101 101 VAL HG23 H 1 0.786 0.006 . . . . . A 101 VAL HG23 . 19079 1 1048 . 1 1 101 101 VAL CA C 13 58.947 0.049 . . . . . A 101 VAL CA . 19079 1 1049 . 1 1 101 101 VAL CB C 13 32.322 0.261 . . . . . A 101 VAL CB . 19079 1 1050 . 1 1 101 101 VAL CG1 C 13 21.843 0.036 . . . . . A 101 VAL CG1 . 19079 1 1051 . 1 1 101 101 VAL CG2 C 13 18.833 0.036 . . . . . A 101 VAL CG2 . 19079 1 1052 . 1 1 101 101 VAL N N 15 123.973 0.092 . . . . . A 101 VAL N . 19079 1 1053 . 1 1 103 103 GLY HA2 H 1 4.035 0.000 . . . . . A 103 GLY HA2 . 19079 1 1054 . 1 1 103 103 GLY HA3 H 1 3.999 0.000 . . . . . A 103 GLY HA3 . 19079 1 1055 . 1 1 103 103 GLY C C 13 175.333 0.000 . . . . . A 103 GLY C . 19079 1 1056 . 1 1 103 103 GLY CA C 13 45.683 0.124 . . . . . A 103 GLY CA . 19079 1 1057 . 1 1 104 104 ASP H H 1 8.217 0.007 . . . . . A 104 ASP H . 19079 1 1058 . 1 1 104 104 ASP HA H 1 4.836 0.005 . . . . . A 104 ASP HA . 19079 1 1059 . 1 1 104 104 ASP HB2 H 1 3.139 0.010 . . . . . A 104 ASP HB2 . 19079 1 1060 . 1 1 104 104 ASP HB3 H 1 3.138 0.010 . . . . . A 104 ASP HB3 . 19079 1 1061 . 1 1 104 104 ASP C C 13 176.601 0.000 . . . . . A 104 ASP C . 19079 1 1062 . 1 1 104 104 ASP CA C 13 54.700 0.083 . . . . . A 104 ASP CA . 19079 1 1063 . 1 1 104 104 ASP CB C 13 41.322 0.083 . . . . . A 104 ASP CB . 19079 1 1064 . 1 1 104 104 ASP N N 15 121.740 0.035 . . . . . A 104 ASP N . 19079 1 1065 . 1 1 105 105 ALA H H 1 7.672 0.010 . . . . . A 105 ALA H . 19079 1 1066 . 1 1 105 105 ALA HA H 1 3.707 0.010 . . . . . A 105 ALA HA . 19079 1 1067 . 1 1 105 105 ALA HB1 H 1 1.468 0.006 . . . . . A 105 ALA HB1 . 19079 1 1068 . 1 1 105 105 ALA HB2 H 1 1.468 0.006 . . . . . A 105 ALA HB2 . 19079 1 1069 . 1 1 105 105 ALA HB3 H 1 1.468 0.006 . . . . . A 105 ALA HB3 . 19079 1 1070 . 1 1 105 105 ALA C C 13 175.218 0.000 . . . . . A 105 ALA C . 19079 1 1071 . 1 1 105 105 ALA CA C 13 54.002 0.040 . . . . . A 105 ALA CA . 19079 1 1072 . 1 1 105 105 ALA CB C 13 18.021 0.054 . . . . . A 105 ALA CB . 19079 1 1073 . 1 1 105 105 ALA N N 15 121.750 0.044 . . . . . A 105 ALA N . 19079 1 1074 . 1 1 106 106 GLY H H 1 8.781 0.008 . . . . . A 106 GLY H . 19079 1 1075 . 1 1 106 106 GLY HA2 H 1 4.530 0.015 . . . . . A 106 GLY HA2 . 19079 1 1076 . 1 1 106 106 GLY HA3 H 1 3.861 0.012 . . . . . A 106 GLY HA3 . 19079 1 1077 . 1 1 106 106 GLY C C 13 174.112 0.000 . . . . . A 106 GLY C . 19079 1 1078 . 1 1 106 106 GLY CA C 13 45.354 0.093 . . . . . A 106 GLY CA . 19079 1 1079 . 1 1 106 106 GLY N N 15 110.675 0.044 . . . . . A 106 GLY N . 19079 1 1080 . 1 1 107 107 GLY H H 1 7.727 0.010 . . . . . A 107 GLY H . 19079 1 1081 . 1 1 107 107 GLY HA2 H 1 4.193 0.019 . . . . . A 107 GLY HA2 . 19079 1 1082 . 1 1 107 107 GLY HA3 H 1 4.051 0.074 . . . . . A 107 GLY HA3 . 19079 1 1083 . 1 1 107 107 GLY C C 13 173.970 0.000 . . . . . A 107 GLY C . 19079 1 1084 . 1 1 107 107 GLY CA C 13 46.405 0.096 . . . . . A 107 GLY CA . 19079 1 1085 . 1 1 107 107 GLY N N 15 104.052 0.085 . . . . . A 107 GLY N . 19079 1 1086 . 1 1 108 108 LYS H H 1 8.553 0.010 . . . . . A 108 LYS H . 19079 1 1087 . 1 1 108 108 LYS HA H 1 4.442 0.013 . . . . . A 108 LYS HA . 19079 1 1088 . 1 1 108 108 LYS HB2 H 1 2.078 0.010 . . . . . A 108 LYS HB2 . 19079 1 1089 . 1 1 108 108 LYS HB3 H 1 2.081 0.009 . . . . . A 108 LYS HB3 . 19079 1 1090 . 1 1 108 108 LYS HG2 H 1 1.366 0.009 . . . . . A 108 LYS HG2 . 19079 1 1091 . 1 1 108 108 LYS HG3 H 1 1.364 0.007 . . . . . A 108 LYS HG3 . 19079 1 1092 . 1 1 108 108 LYS HD2 H 1 1.655 0.009 . . . . . A 108 LYS HD2 . 19079 1 1093 . 1 1 108 108 LYS HD3 H 1 1.649 0.009 . . . . . A 108 LYS HD3 . 19079 1 1094 . 1 1 108 108 LYS HE2 H 1 3.446 0.006 . . . . . A 108 LYS HE2 . 19079 1 1095 . 1 1 108 108 LYS HE3 H 1 3.160 0.012 . . . . . A 108 LYS HE3 . 19079 1 1096 . 1 1 108 108 LYS C C 13 175.056 0.007 . . . . . A 108 LYS C . 19079 1 1097 . 1 1 108 108 LYS CA C 13 58.497 0.113 . . . . . A 108 LYS CA . 19079 1 1098 . 1 1 108 108 LYS CB C 13 36.053 0.088 . . . . . A 108 LYS CB . 19079 1 1099 . 1 1 108 108 LYS CG C 13 26.108 0.089 . . . . . A 108 LYS CG . 19079 1 1100 . 1 1 108 108 LYS CD C 13 30.723 0.145 . . . . . A 108 LYS CD . 19079 1 1101 . 1 1 108 108 LYS CE C 13 42.314 0.045 . . . . . A 108 LYS CE . 19079 1 1102 . 1 1 108 108 LYS N N 15 122.212 0.079 . . . . . A 108 LYS N . 19079 1 1103 . 1 1 109 109 LEU H H 1 8.065 0.012 . . . . . A 109 LEU H . 19079 1 1104 . 1 1 109 109 LEU HA H 1 4.881 0.017 . . . . . A 109 LEU HA . 19079 1 1105 . 1 1 109 109 LEU HB2 H 1 0.810 0.007 . . . . . A 109 LEU HB2 . 19079 1 1106 . 1 1 109 109 LEU HB3 H 1 0.580 0.018 . . . . . A 109 LEU HB3 . 19079 1 1107 . 1 1 109 109 LEU HG H 1 -0.337 0.009 . . . . . A 109 LEU HG . 19079 1 1108 . 1 1 109 109 LEU HD11 H 1 -0.010 0.011 . . . . . A 109 LEU HD11 . 19079 1 1109 . 1 1 109 109 LEU HD12 H 1 -0.010 0.011 . . . . . A 109 LEU HD12 . 19079 1 1110 . 1 1 109 109 LEU HD13 H 1 -0.010 0.011 . . . . . A 109 LEU HD13 . 19079 1 1111 . 1 1 109 109 LEU HD21 H 1 -0.004 0.011 . . . . . A 109 LEU HD21 . 19079 1 1112 . 1 1 109 109 LEU HD22 H 1 -0.004 0.011 . . . . . A 109 LEU HD22 . 19079 1 1113 . 1 1 109 109 LEU HD23 H 1 -0.004 0.011 . . . . . A 109 LEU HD23 . 19079 1 1114 . 1 1 109 109 LEU C C 13 175.017 0.014 . . . . . A 109 LEU C . 19079 1 1115 . 1 1 109 109 LEU CA C 13 53.372 0.072 . . . . . A 109 LEU CA . 19079 1 1116 . 1 1 109 109 LEU CB C 13 43.275 0.097 . . . . . A 109 LEU CB . 19079 1 1117 . 1 1 109 109 LEU CG C 13 25.916 0.101 . . . . . A 109 LEU CG . 19079 1 1118 . 1 1 109 109 LEU CD1 C 13 22.584 0.043 . . . . . A 109 LEU CD1 . 19079 1 1119 . 1 1 109 109 LEU CD2 C 13 22.559 0.004 . . . . . A 109 LEU CD2 . 19079 1 1120 . 1 1 109 109 LEU N N 15 119.300 0.125 . . . . . A 109 LEU N . 19079 1 1121 . 1 1 110 110 LEU H H 1 9.450 0.011 . . . . . A 110 LEU H . 19079 1 1122 . 1 1 110 110 LEU HA H 1 5.498 0.009 . . . . . A 110 LEU HA . 19079 1 1123 . 1 1 110 110 LEU HB2 H 1 1.534 0.006 . . . . . A 110 LEU HB2 . 19079 1 1124 . 1 1 110 110 LEU HB3 H 1 1.532 0.008 . . . . . A 110 LEU HB3 . 19079 1 1125 . 1 1 110 110 LEU HG H 1 1.238 0.003 . . . . . A 110 LEU HG . 19079 1 1126 . 1 1 110 110 LEU HD11 H 1 1.095 0.017 . . . . . A 110 LEU HD11 . 19079 1 1127 . 1 1 110 110 LEU HD12 H 1 1.095 0.017 . . . . . A 110 LEU HD12 . 19079 1 1128 . 1 1 110 110 LEU HD13 H 1 1.095 0.017 . . . . . A 110 LEU HD13 . 19079 1 1129 . 1 1 110 110 LEU HD21 H 1 1.118 0.038 . . . . . A 110 LEU HD21 . 19079 1 1130 . 1 1 110 110 LEU HD22 H 1 1.118 0.038 . . . . . A 110 LEU HD22 . 19079 1 1131 . 1 1 110 110 LEU HD23 H 1 1.118 0.038 . . . . . A 110 LEU HD23 . 19079 1 1132 . 1 1 110 110 LEU C C 13 176.125 0.114 . . . . . A 110 LEU C . 19079 1 1133 . 1 1 110 110 LEU CA C 13 55.318 0.076 . . . . . A 110 LEU CA . 19079 1 1134 . 1 1 110 110 LEU CB C 13 44.799 0.048 . . . . . A 110 LEU CB . 19079 1 1135 . 1 1 110 110 LEU CG C 13 29.264 0.058 . . . . . A 110 LEU CG . 19079 1 1136 . 1 1 110 110 LEU CD1 C 13 28.242 0.011 . . . . . A 110 LEU CD1 . 19079 1 1137 . 1 1 110 110 LEU CD2 C 13 28.231 0.014 . . . . . A 110 LEU CD2 . 19079 1 1138 . 1 1 110 110 LEU N N 15 126.757 0.069 . . . . . A 110 LEU N . 19079 1 1139 . 1 1 111 111 CYS H H 1 8.575 0.008 . . . . . A 111 CYS H . 19079 1 1140 . 1 1 111 111 CYS HA H 1 5.254 0.008 . . . . . A 111 CYS HA . 19079 1 1141 . 1 1 111 111 CYS HB2 H 1 2.783 0.009 . . . . . A 111 CYS HB2 . 19079 1 1142 . 1 1 111 111 CYS HB3 H 1 3.724 0.022 . . . . . A 111 CYS HB3 . 19079 1 1143 . 1 1 111 111 CYS C C 13 177.063 0.001 . . . . . A 111 CYS C . 19079 1 1144 . 1 1 111 111 CYS CA C 13 57.201 0.108 . . . . . A 111 CYS CA . 19079 1 1145 . 1 1 111 111 CYS CB C 13 32.532 0.159 . . . . . A 111 CYS CB . 19079 1 1146 . 1 1 111 111 CYS N N 15 118.897 0.041 . . . . . A 111 CYS N . 19079 1 1147 . 1 1 112 112 ARG H H 1 8.350 0.007 . . . . . A 112 ARG H . 19079 1 1148 . 1 1 112 112 ARG HA H 1 3.918 0.015 . . . . . A 112 ARG HA . 19079 1 1149 . 1 1 112 112 ARG HB2 H 1 1.223 0.172 . . . . . A 112 ARG HB2 . 19079 1 1150 . 1 1 112 112 ARG HB3 H 1 1.482 0.176 . . . . . A 112 ARG HB3 . 19079 1 1151 . 1 1 112 112 ARG HG2 H 1 1.372 0.010 . . . . . A 112 ARG HG2 . 19079 1 1152 . 1 1 112 112 ARG HG3 H 1 1.372 0.010 . . . . . A 112 ARG HG3 . 19079 1 1153 . 1 1 112 112 ARG HD2 H 1 3.141 0.006 . . . . . A 112 ARG HD2 . 19079 1 1154 . 1 1 112 112 ARG HD3 H 1 3.141 0.006 . . . . . A 112 ARG HD3 . 19079 1 1155 . 1 1 112 112 ARG C C 13 176.892 0.099 . . . . . A 112 ARG C . 19079 1 1156 . 1 1 112 112 ARG CA C 13 59.714 0.094 . . . . . A 112 ARG CA . 19079 1 1157 . 1 1 112 112 ARG CB C 13 29.874 0.146 . . . . . A 112 ARG CB . 19079 1 1158 . 1 1 112 112 ARG CG C 13 28.192 0.026 . . . . . A 112 ARG CG . 19079 1 1159 . 1 1 112 112 ARG CD C 13 43.209 0.071 . . . . . A 112 ARG CD . 19079 1 1160 . 1 1 112 112 ARG N N 15 116.382 0.043 . . . . . A 112 ARG N . 19079 1 1161 . 1 1 113 113 HIS H H 1 10.445 0.007 . . . . . A 113 HIS H . 19079 1 1162 . 1 1 113 113 HIS HA H 1 4.480 0.006 . . . . . A 113 HIS HA . 19079 1 1163 . 1 1 113 113 HIS HB2 H 1 3.346 0.008 . . . . . A 113 HIS HB2 . 19079 1 1164 . 1 1 113 113 HIS HB3 H 1 3.061 0.013 . . . . . A 113 HIS HB3 . 19079 1 1165 . 1 1 113 113 HIS C C 13 175.439 0.057 . . . . . A 113 HIS C . 19079 1 1166 . 1 1 113 113 HIS CA C 13 58.739 0.049 . . . . . A 113 HIS CA . 19079 1 1167 . 1 1 113 113 HIS CB C 13 31.050 0.084 . . . . . A 113 HIS CB . 19079 1 1168 . 1 1 113 113 HIS N N 15 121.579 0.039 . . . . . A 113 HIS N . 19079 1 1169 . 1 1 114 114 GLY H H 1 7.689 0.005 . . . . . A 114 GLY H . 19079 1 1170 . 1 1 114 114 GLY HA2 H 1 3.964 0.274 . . . . . A 114 GLY HA2 . 19079 1 1171 . 1 1 114 114 GLY HA3 H 1 3.954 0.236 . . . . . A 114 GLY HA3 . 19079 1 1172 . 1 1 114 114 GLY C C 13 169.307 0.048 . . . . . A 114 GLY C . 19079 1 1173 . 1 1 114 114 GLY CA C 13 45.413 0.034 . . . . . A 114 GLY CA . 19079 1 1174 . 1 1 114 114 GLY N N 15 108.273 0.033 . . . . . A 114 GLY N . 19079 1 1175 . 1 1 115 115 VAL H H 1 8.455 0.005 . . . . . A 115 VAL H . 19079 1 1176 . 1 1 115 115 VAL HA H 1 4.476 0.015 . . . . . A 115 VAL HA . 19079 1 1177 . 1 1 115 115 VAL HB H 1 1.953 0.005 . . . . . A 115 VAL HB . 19079 1 1178 . 1 1 115 115 VAL HG11 H 1 1.092 0.013 . . . . . A 115 VAL HG11 . 19079 1 1179 . 1 1 115 115 VAL HG12 H 1 1.092 0.013 . . . . . A 115 VAL HG12 . 19079 1 1180 . 1 1 115 115 VAL HG13 H 1 1.092 0.013 . . . . . A 115 VAL HG13 . 19079 1 1181 . 1 1 115 115 VAL HG21 H 1 1.091 0.008 . . . . . A 115 VAL HG21 . 19079 1 1182 . 1 1 115 115 VAL HG22 H 1 1.091 0.008 . . . . . A 115 VAL HG22 . 19079 1 1183 . 1 1 115 115 VAL HG23 H 1 1.091 0.008 . . . . . A 115 VAL HG23 . 19079 1 1184 . 1 1 115 115 VAL C C 13 173.881 0.013 . . . . . A 115 VAL C . 19079 1 1185 . 1 1 115 115 VAL CA C 13 62.513 0.056 . . . . . A 115 VAL CA . 19079 1 1186 . 1 1 115 115 VAL CB C 13 32.113 0.024 . . . . . A 115 VAL CB . 19079 1 1187 . 1 1 115 115 VAL CG1 C 13 22.350 0.120 . . . . . A 115 VAL CG1 . 19079 1 1188 . 1 1 115 115 VAL CG2 C 13 22.167 0.181 . . . . . A 115 VAL CG2 . 19079 1 1189 . 1 1 115 115 VAL N N 15 120.998 0.051 . . . . . A 115 VAL N . 19079 1 1190 . 1 1 116 116 ILE H H 1 8.460 0.008 . . . . . A 116 ILE H . 19079 1 1191 . 1 1 116 116 ILE HA H 1 4.603 0.013 . . . . . A 116 ILE HA . 19079 1 1192 . 1 1 116 116 ILE HB H 1 1.804 0.007 . . . . . A 116 ILE HB . 19079 1 1193 . 1 1 116 116 ILE HG12 H 1 0.773 0.011 . . . . . A 116 ILE HG12 . 19079 1 1194 . 1 1 116 116 ILE HG13 H 1 0.724 0.021 . . . . . A 116 ILE HG13 . 19079 1 1195 . 1 1 116 116 ILE HG21 H 1 0.939 0.006 . . . . . A 116 ILE HG21 . 19079 1 1196 . 1 1 116 116 ILE HG22 H 1 0.939 0.006 . . . . . A 116 ILE HG22 . 19079 1 1197 . 1 1 116 116 ILE HG23 H 1 0.939 0.006 . . . . . A 116 ILE HG23 . 19079 1 1198 . 1 1 116 116 ILE HD11 H 1 0.414 0.010 . . . . . A 116 ILE HD11 . 19079 1 1199 . 1 1 116 116 ILE HD12 H 1 0.414 0.010 . . . . . A 116 ILE HD12 . 19079 1 1200 . 1 1 116 116 ILE HD13 H 1 0.414 0.010 . . . . . A 116 ILE HD13 . 19079 1 1201 . 1 1 116 116 ILE C C 13 175.445 0.000 . . . . . A 116 ILE C . 19079 1 1202 . 1 1 116 116 ILE CA C 13 61.470 0.050 . . . . . A 116 ILE CA . 19079 1 1203 . 1 1 116 116 ILE CB C 13 40.782 0.100 . . . . . A 116 ILE CB . 19079 1 1204 . 1 1 116 116 ILE CG1 C 13 25.499 0.120 . . . . . A 116 ILE CG1 . 19079 1 1205 . 1 1 116 116 ILE CG2 C 13 23.141 0.019 . . . . . A 116 ILE CG2 . 19079 1 1206 . 1 1 116 116 ILE CD1 C 13 12.621 0.093 . . . . . A 116 ILE CD1 . 19079 1 1207 . 1 1 116 116 ILE N N 15 114.566 0.050 . . . . . A 116 ILE N . 19079 1 1208 . 1 1 117 117 GLY H H 1 7.827 0.010 . . . . . A 117 GLY H . 19079 1 1209 . 1 1 117 117 GLY HA2 H 1 3.445 0.006 . . . . . A 117 GLY HA2 . 19079 1 1210 . 1 1 117 117 GLY HA3 H 1 5.586 0.026 . . . . . A 117 GLY HA3 . 19079 1 1211 . 1 1 117 117 GLY C C 13 171.664 0.034 . . . . . A 117 GLY C . 19079 1 1212 . 1 1 117 117 GLY CA C 13 46.303 0.053 . . . . . A 117 GLY CA . 19079 1 1213 . 1 1 117 117 GLY N N 15 106.195 0.058 . . . . . A 117 GLY N . 19079 1 1214 . 1 1 118 118 ILE H H 1 7.571 0.009 . . . . . A 118 ILE H . 19079 1 1215 . 1 1 118 118 ILE HA H 1 5.611 0.016 . . . . . A 118 ILE HA . 19079 1 1216 . 1 1 118 118 ILE HB H 1 1.661 0.011 . . . . . A 118 ILE HB . 19079 1 1217 . 1 1 118 118 ILE HG12 H 1 1.609 0.007 . . . . . A 118 ILE HG12 . 19079 1 1218 . 1 1 118 118 ILE HG13 H 1 1.009 0.011 . . . . . A 118 ILE HG13 . 19079 1 1219 . 1 1 118 118 ILE HG21 H 1 0.942 0.007 . . . . . A 118 ILE HG21 . 19079 1 1220 . 1 1 118 118 ILE HG22 H 1 0.942 0.007 . . . . . A 118 ILE HG22 . 19079 1 1221 . 1 1 118 118 ILE HG23 H 1 0.942 0.007 . . . . . A 118 ILE HG23 . 19079 1 1222 . 1 1 118 118 ILE HD11 H 1 0.798 0.008 . . . . . A 118 ILE HD11 . 19079 1 1223 . 1 1 118 118 ILE HD12 H 1 0.798 0.008 . . . . . A 118 ILE HD12 . 19079 1 1224 . 1 1 118 118 ILE HD13 H 1 0.798 0.008 . . . . . A 118 ILE HD13 . 19079 1 1225 . 1 1 118 118 ILE C C 13 176.642 0.113 . . . . . A 118 ILE C . 19079 1 1226 . 1 1 118 118 ILE CA C 13 58.787 0.055 . . . . . A 118 ILE CA . 19079 1 1227 . 1 1 118 118 ILE CB C 13 43.351 0.086 . . . . . A 118 ILE CB . 19079 1 1228 . 1 1 118 118 ILE CG1 C 13 25.339 0.139 . . . . . A 118 ILE CG1 . 19079 1 1229 . 1 1 118 118 ILE CG2 C 13 18.935 0.039 . . . . . A 118 ILE CG2 . 19079 1 1230 . 1 1 118 118 ILE CD1 C 13 12.794 0.056 . . . . . A 118 ILE CD1 . 19079 1 1231 . 1 1 118 118 ILE N N 15 109.501 0.076 . . . . . A 118 ILE N . 19079 1 1232 . 1 1 119 119 ILE H H 1 9.465 0.010 . . . . . A 119 ILE H . 19079 1 1233 . 1 1 119 119 ILE HA H 1 3.774 0.014 . . . . . A 119 ILE HA . 19079 1 1234 . 1 1 119 119 ILE HB H 1 1.975 0.009 . . . . . A 119 ILE HB . 19079 1 1235 . 1 1 119 119 ILE HG12 H 1 1.062 0.010 . . . . . A 119 ILE HG12 . 19079 1 1236 . 1 1 119 119 ILE HG13 H 1 1.063 0.010 . . . . . A 119 ILE HG13 . 19079 1 1237 . 1 1 119 119 ILE HG21 H 1 0.636 0.007 . . . . . A 119 ILE HG21 . 19079 1 1238 . 1 1 119 119 ILE HG22 H 1 0.636 0.007 . . . . . A 119 ILE HG22 . 19079 1 1239 . 1 1 119 119 ILE HG23 H 1 0.636 0.007 . . . . . A 119 ILE HG23 . 19079 1 1240 . 1 1 119 119 ILE HD11 H 1 1.074 0.011 . . . . . A 119 ILE HD11 . 19079 1 1241 . 1 1 119 119 ILE HD12 H 1 1.074 0.011 . . . . . A 119 ILE HD12 . 19079 1 1242 . 1 1 119 119 ILE HD13 H 1 1.074 0.011 . . . . . A 119 ILE HD13 . 19079 1 1243 . 1 1 119 119 ILE C C 13 177.447 0.059 . . . . . A 119 ILE C . 19079 1 1244 . 1 1 119 119 ILE CA C 13 64.399 0.069 . . . . . A 119 ILE CA . 19079 1 1245 . 1 1 119 119 ILE CB C 13 39.393 0.143 . . . . . A 119 ILE CB . 19079 1 1246 . 1 1 119 119 ILE CG1 C 13 29.459 0.091 . . . . . A 119 ILE CG1 . 19079 1 1247 . 1 1 119 119 ILE CG2 C 13 17.430 0.056 . . . . . A 119 ILE CG2 . 19079 1 1248 . 1 1 119 119 ILE CD1 C 13 14.114 0.070 . . . . . A 119 ILE CD1 . 19079 1 1249 . 1 1 119 119 ILE N N 15 124.258 0.090 . . . . . A 119 ILE N . 19079 1 1250 . 1 1 120 120 THR H H 1 9.400 0.013 . . . . . A 120 THR H . 19079 1 1251 . 1 1 120 120 THR HA H 1 4.670 0.002 . . . . . A 120 THR HA . 19079 1 1252 . 1 1 120 120 THR HB H 1 4.224 0.008 . . . . . A 120 THR HB . 19079 1 1253 . 1 1 120 120 THR HG21 H 1 0.672 0.019 . . . . . A 120 THR HG21 . 19079 1 1254 . 1 1 120 120 THR HG22 H 1 0.672 0.019 . . . . . A 120 THR HG22 . 19079 1 1255 . 1 1 120 120 THR HG23 H 1 0.672 0.019 . . . . . A 120 THR HG23 . 19079 1 1256 . 1 1 120 120 THR C C 13 171.416 0.025 . . . . . A 120 THR C . 19079 1 1257 . 1 1 120 120 THR CA C 13 61.440 0.114 . . . . . A 120 THR CA . 19079 1 1258 . 1 1 120 120 THR CB C 13 70.455 0.162 . . . . . A 120 THR CB . 19079 1 1259 . 1 1 120 120 THR CG2 C 13 25.407 0.115 . . . . . A 120 THR CG2 . 19079 1 1260 . 1 1 120 120 THR N N 15 122.153 0.110 . . . . . A 120 THR N . 19079 1 1261 . 1 1 121 121 ALA H H 1 7.885 0.007 . . . . . A 121 ALA H . 19079 1 1262 . 1 1 121 121 ALA HA H 1 4.583 0.015 . . . . . A 121 ALA HA . 19079 1 1263 . 1 1 121 121 ALA HB1 H 1 1.395 0.010 . . . . . A 121 ALA HB1 . 19079 1 1264 . 1 1 121 121 ALA HB2 H 1 1.395 0.010 . . . . . A 121 ALA HB2 . 19079 1 1265 . 1 1 121 121 ALA HB3 H 1 1.395 0.010 . . . . . A 121 ALA HB3 . 19079 1 1266 . 1 1 121 121 ALA C C 13 173.695 0.007 . . . . . A 121 ALA C . 19079 1 1267 . 1 1 121 121 ALA CA C 13 51.833 0.052 . . . . . A 121 ALA CA . 19079 1 1268 . 1 1 121 121 ALA CB C 13 22.523 0.122 . . . . . A 121 ALA CB . 19079 1 1269 . 1 1 121 121 ALA N N 15 124.014 0.063 . . . . . A 121 ALA N . 19079 1 1270 . 1 1 122 122 GLY H H 1 7.828 0.008 . . . . . A 122 GLY H . 19079 1 1271 . 1 1 122 122 GLY HA2 H 1 4.370 0.137 . . . . . A 122 GLY HA2 . 19079 1 1272 . 1 1 122 122 GLY HA3 H 1 3.979 0.014 . . . . . A 122 GLY HA3 . 19079 1 1273 . 1 1 122 122 GLY C C 13 172.124 0.027 . . . . . A 122 GLY C . 19079 1 1274 . 1 1 122 122 GLY CA C 13 45.917 0.040 . . . . . A 122 GLY CA . 19079 1 1275 . 1 1 122 122 GLY N N 15 103.252 0.047 . . . . . A 122 GLY N . 19079 1 1276 . 1 1 123 123 GLY H H 1 8.285 0.006 . . . . . A 123 GLY H . 19079 1 1277 . 1 1 123 123 GLY HA2 H 1 4.454 0.016 . . . . . A 123 GLY HA2 . 19079 1 1278 . 1 1 123 123 GLY HA3 H 1 4.130 0.016 . . . . . A 123 GLY HA3 . 19079 1 1279 . 1 1 123 123 GLY C C 13 174.470 0.025 . . . . . A 123 GLY C . 19079 1 1280 . 1 1 123 123 GLY CA C 13 45.051 0.099 . . . . . A 123 GLY CA . 19079 1 1281 . 1 1 123 123 GLY N N 15 107.688 0.048 . . . . . A 123 GLY N . 19079 1 1282 . 1 1 124 124 ASP H H 1 9.054 0.011 . . . . . A 124 ASP H . 19079 1 1283 . 1 1 124 124 ASP HA H 1 4.621 0.007 . . . . . A 124 ASP HA . 19079 1 1284 . 1 1 124 124 ASP HB2 H 1 2.984 0.012 . . . . . A 124 ASP HB2 . 19079 1 1285 . 1 1 124 124 ASP HB3 H 1 2.664 0.007 . . . . . A 124 ASP HB3 . 19079 1 1286 . 1 1 124 124 ASP C C 13 176.061 0.013 . . . . . A 124 ASP C . 19079 1 1287 . 1 1 124 124 ASP CA C 13 55.465 0.082 . . . . . A 124 ASP CA . 19079 1 1288 . 1 1 124 124 ASP CB C 13 40.111 0.144 . . . . . A 124 ASP CB . 19079 1 1289 . 1 1 124 124 ASP N N 15 120.288 0.100 . . . . . A 124 ASP N . 19079 1 1290 . 1 1 125 125 GLY H H 1 8.567 0.007 . . . . . A 125 GLY H . 19079 1 1291 . 1 1 125 125 GLY HA2 H 1 4.102 0.005 . . . . . A 125 GLY HA2 . 19079 1 1292 . 1 1 125 125 GLY HA3 H 1 3.485 0.004 . . . . . A 125 GLY HA3 . 19079 1 1293 . 1 1 125 125 GLY C C 13 174.566 0.058 . . . . . A 125 GLY C . 19079 1 1294 . 1 1 125 125 GLY CA C 13 45.493 0.051 . . . . . A 125 GLY CA . 19079 1 1295 . 1 1 125 125 GLY N N 15 105.482 0.052 . . . . . A 125 GLY N . 19079 1 1296 . 1 1 126 126 HIS H H 1 7.852 0.009 . . . . . A 126 HIS H . 19079 1 1297 . 1 1 126 126 HIS HA H 1 5.449 0.005 . . . . . A 126 HIS HA . 19079 1 1298 . 1 1 126 126 HIS HB2 H 1 3.043 0.011 . . . . . A 126 HIS HB2 . 19079 1 1299 . 1 1 126 126 HIS HB3 H 1 3.050 0.016 . . . . . A 126 HIS HB3 . 19079 1 1300 . 1 1 126 126 HIS C C 13 172.058 0.006 . . . . . A 126 HIS C . 19079 1 1301 . 1 1 126 126 HIS CA C 13 54.653 0.103 . . . . . A 126 HIS CA . 19079 1 1302 . 1 1 126 126 HIS CB C 13 31.709 0.106 . . . . . A 126 HIS CB . 19079 1 1303 . 1 1 126 126 HIS N N 15 117.677 0.041 . . . . . A 126 HIS N . 19079 1 1304 . 1 1 127 127 VAL H H 1 8.857 0.007 . . . . . A 127 VAL H . 19079 1 1305 . 1 1 127 127 VAL HA H 1 4.230 0.010 . . . . . A 127 VAL HA . 19079 1 1306 . 1 1 127 127 VAL HB H 1 1.323 0.010 . . . . . A 127 VAL HB . 19079 1 1307 . 1 1 127 127 VAL HG11 H 1 -0.021 0.007 . . . . . A 127 VAL HG11 . 19079 1 1308 . 1 1 127 127 VAL HG12 H 1 -0.021 0.007 . . . . . A 127 VAL HG12 . 19079 1 1309 . 1 1 127 127 VAL HG13 H 1 -0.021 0.007 . . . . . A 127 VAL HG13 . 19079 1 1310 . 1 1 127 127 VAL HG21 H 1 0.254 0.008 . . . . . A 127 VAL HG21 . 19079 1 1311 . 1 1 127 127 VAL HG22 H 1 0.254 0.008 . . . . . A 127 VAL HG22 . 19079 1 1312 . 1 1 127 127 VAL HG23 H 1 0.254 0.008 . . . . . A 127 VAL HG23 . 19079 1 1313 . 1 1 127 127 VAL C C 13 170.317 0.023 . . . . . A 127 VAL C . 19079 1 1314 . 1 1 127 127 VAL CA C 13 60.125 0.099 . . . . . A 127 VAL CA . 19079 1 1315 . 1 1 127 127 VAL CB C 13 34.681 0.035 . . . . . A 127 VAL CB . 19079 1 1316 . 1 1 127 127 VAL CG1 C 13 21.442 0.016 . . . . . A 127 VAL CG1 . 19079 1 1317 . 1 1 127 127 VAL CG2 C 13 17.581 0.031 . . . . . A 127 VAL CG2 . 19079 1 1318 . 1 1 127 127 VAL N N 15 121.145 0.076 . . . . . A 127 VAL N . 19079 1 1319 . 1 1 128 128 ALA H H 1 8.400 0.007 . . . . . A 128 ALA H . 19079 1 1320 . 1 1 128 128 ALA HA H 1 5.222 0.016 . . . . . A 128 ALA HA . 19079 1 1321 . 1 1 128 128 ALA HB1 H 1 0.990 0.015 . . . . . A 128 ALA HB1 . 19079 1 1322 . 1 1 128 128 ALA HB2 H 1 0.990 0.015 . . . . . A 128 ALA HB2 . 19079 1 1323 . 1 1 128 128 ALA HB3 H 1 0.990 0.015 . . . . . A 128 ALA HB3 . 19079 1 1324 . 1 1 128 128 ALA C C 13 175.506 0.024 . . . . . A 128 ALA C . 19079 1 1325 . 1 1 128 128 ALA CA C 13 49.199 0.039 . . . . . A 128 ALA CA . 19079 1 1326 . 1 1 128 128 ALA CB C 13 21.731 0.056 . . . . . A 128 ALA CB . 19079 1 1327 . 1 1 128 128 ALA N N 15 127.867 0.063 . . . . . A 128 ALA N . 19079 1 1328 . 1 1 129 129 PHE H H 1 9.689 0.007 . . . . . A 129 PHE H . 19079 1 1329 . 1 1 129 129 PHE HA H 1 5.301 0.009 . . . . . A 129 PHE HA . 19079 1 1330 . 1 1 129 129 PHE HB2 H 1 2.711 0.021 . . . . . A 129 PHE HB2 . 19079 1 1331 . 1 1 129 129 PHE HB3 H 1 2.562 0.012 . . . . . A 129 PHE HB3 . 19079 1 1332 . 1 1 129 129 PHE C C 13 176.082 0.164 . . . . . A 129 PHE C . 19079 1 1333 . 1 1 129 129 PHE CA C 13 54.759 0.157 . . . . . A 129 PHE CA . 19079 1 1334 . 1 1 129 129 PHE CB C 13 41.372 0.052 . . . . . A 129 PHE CB . 19079 1 1335 . 1 1 129 129 PHE N N 15 121.202 0.039 . . . . . A 129 PHE N . 19079 1 1336 . 1 1 130 130 THR H H 1 8.848 0.005 . . . . . A 130 THR H . 19079 1 1337 . 1 1 130 130 THR HA H 1 4.573 0.011 . . . . . A 130 THR HA . 19079 1 1338 . 1 1 130 130 THR HB H 1 4.055 0.013 . . . . . A 130 THR HB . 19079 1 1339 . 1 1 130 130 THR HG21 H 1 1.399 0.010 . . . . . A 130 THR HG21 . 19079 1 1340 . 1 1 130 130 THR HG22 H 1 1.399 0.010 . . . . . A 130 THR HG22 . 19079 1 1341 . 1 1 130 130 THR HG23 H 1 1.399 0.010 . . . . . A 130 THR HG23 . 19079 1 1342 . 1 1 130 130 THR C C 13 173.050 0.057 . . . . . A 130 THR C . 19079 1 1343 . 1 1 130 130 THR CA C 13 63.487 0.029 . . . . . A 130 THR CA . 19079 1 1344 . 1 1 130 130 THR CB C 13 70.852 0.115 . . . . . A 130 THR CB . 19079 1 1345 . 1 1 130 130 THR CG2 C 13 22.894 0.161 . . . . . A 130 THR CG2 . 19079 1 1346 . 1 1 130 130 THR N N 15 121.809 0.056 . . . . . A 130 THR N . 19079 1 1347 . 1 1 131 131 ASP H H 1 8.722 0.009 . . . . . A 131 ASP H . 19079 1 1348 . 1 1 131 131 ASP HA H 1 4.915 0.013 . . . . . A 131 ASP HA . 19079 1 1349 . 1 1 131 131 ASP HB2 H 1 2.977 0.007 . . . . . A 131 ASP HB2 . 19079 1 1350 . 1 1 131 131 ASP HB3 H 1 2.230 0.017 . . . . . A 131 ASP HB3 . 19079 1 1351 . 1 1 131 131 ASP C C 13 175.616 0.024 . . . . . A 131 ASP C . 19079 1 1352 . 1 1 131 131 ASP CA C 13 52.924 0.183 . . . . . A 131 ASP CA . 19079 1 1353 . 1 1 131 131 ASP CB C 13 41.513 0.118 . . . . . A 131 ASP CB . 19079 1 1354 . 1 1 131 131 ASP N N 15 128.382 0.091 . . . . . A 131 ASP N . 19079 1 1355 . 1 1 132 132 LEU H H 1 8.788 0.007 . . . . . A 132 LEU H . 19079 1 1356 . 1 1 132 132 LEU HA H 1 4.325 0.010 . . . . . A 132 LEU HA . 19079 1 1357 . 1 1 132 132 LEU HB2 H 1 1.614 0.004 . . . . . A 132 LEU HB2 . 19079 1 1358 . 1 1 132 132 LEU HB3 H 1 1.595 0.014 . . . . . A 132 LEU HB3 . 19079 1 1359 . 1 1 132 132 LEU HG H 1 1.610 0.005 . . . . . A 132 LEU HG . 19079 1 1360 . 1 1 132 132 LEU HD11 H 1 0.872 0.012 . . . . . A 132 LEU HD11 . 19079 1 1361 . 1 1 132 132 LEU HD12 H 1 0.872 0.012 . . . . . A 132 LEU HD12 . 19079 1 1362 . 1 1 132 132 LEU HD13 H 1 0.872 0.012 . . . . . A 132 LEU HD13 . 19079 1 1363 . 1 1 132 132 LEU HD21 H 1 0.789 0.014 . . . . . A 132 LEU HD21 . 19079 1 1364 . 1 1 132 132 LEU HD22 H 1 0.789 0.014 . . . . . A 132 LEU HD22 . 19079 1 1365 . 1 1 132 132 LEU HD23 H 1 0.789 0.014 . . . . . A 132 LEU HD23 . 19079 1 1366 . 1 1 132 132 LEU C C 13 179.704 0.000 . . . . . A 132 LEU C . 19079 1 1367 . 1 1 132 132 LEU CA C 13 55.286 0.047 . . . . . A 132 LEU CA . 19079 1 1368 . 1 1 132 132 LEU CB C 13 42.640 0.190 . . . . . A 132 LEU CB . 19079 1 1369 . 1 1 132 132 LEU CG C 13 26.948 0.124 . . . . . A 132 LEU CG . 19079 1 1370 . 1 1 132 132 LEU CD1 C 13 23.714 0.121 . . . . . A 132 LEU CD1 . 19079 1 1371 . 1 1 132 132 LEU CD2 C 13 23.598 0.016 . . . . . A 132 LEU CD2 . 19079 1 1372 . 1 1 132 132 LEU N N 15 123.250 0.065 . . . . . A 132 LEU N . 19079 1 1373 . 1 1 133 133 ARG H H 1 8.961 0.007 . . . . . A 133 ARG H . 19079 1 1374 . 1 1 133 133 ARG HA H 1 3.977 0.007 . . . . . A 133 ARG HA . 19079 1 1375 . 1 1 133 133 ARG HB2 H 1 1.897 0.144 . . . . . A 133 ARG HB2 . 19079 1 1376 . 1 1 133 133 ARG HB3 H 1 1.654 0.011 . . . . . A 133 ARG HB3 . 19079 1 1377 . 1 1 133 133 ARG HD2 H 1 3.434 0.011 . . . . . A 133 ARG HD2 . 19079 1 1378 . 1 1 133 133 ARG HD3 H 1 3.327 0.018 . . . . . A 133 ARG HD3 . 19079 1 1379 . 1 1 133 133 ARG C C 13 177.476 0.000 . . . . . A 133 ARG C . 19079 1 1380 . 1 1 133 133 ARG CA C 13 61.799 0.121 . . . . . A 133 ARG CA . 19079 1 1381 . 1 1 133 133 ARG CB C 13 27.601 0.063 . . . . . A 133 ARG CB . 19079 1 1382 . 1 1 133 133 ARG CD C 13 43.740 0.035 . . . . . A 133 ARG CD . 19079 1 1383 . 1 1 133 133 ARG N N 15 119.561 0.062 . . . . . A 133 ARG N . 19079 1 1384 . 1 1 134 134 PRO HA H 1 4.284 0.010 . . . . . A 134 PRO HA . 19079 1 1385 . 1 1 134 134 PRO HB2 H 1 2.063 0.006 . . . . . A 134 PRO HB2 . 19079 1 1386 . 1 1 134 134 PRO HB3 H 1 2.062 0.004 . . . . . A 134 PRO HB3 . 19079 1 1387 . 1 1 134 134 PRO HG2 H 1 1.692 0.041 . . . . . A 134 PRO HG2 . 19079 1 1388 . 1 1 134 134 PRO HG3 H 1 1.683 0.000 . . . . . A 134 PRO HG3 . 19079 1 1389 . 1 1 134 134 PRO HD2 H 1 3.735 0.018 . . . . . A 134 PRO HD2 . 19079 1 1390 . 1 1 134 134 PRO HD3 H 1 3.731 0.014 . . . . . A 134 PRO HD3 . 19079 1 1391 . 1 1 134 134 PRO C C 13 175.695 0.000 . . . . . A 134 PRO C . 19079 1 1392 . 1 1 134 134 PRO CA C 13 64.508 0.043 . . . . . A 134 PRO CA . 19079 1 1393 . 1 1 134 134 PRO CB C 13 31.008 0.042 . . . . . A 134 PRO CB . 19079 1 1394 . 1 1 134 134 PRO CG C 13 27.573 0.012 . . . . . A 134 PRO CG . 19079 1 1395 . 1 1 134 134 PRO CD C 13 50.331 0.035 . . . . . A 134 PRO CD . 19079 1 1396 . 1 1 135 135 TYR H H 1 7.419 0.009 . . . . . A 135 TYR H . 19079 1 1397 . 1 1 135 135 TYR HA H 1 4.420 0.014 . . . . . A 135 TYR HA . 19079 1 1398 . 1 1 135 135 TYR HB2 H 1 3.465 0.007 . . . . . A 135 TYR HB2 . 19079 1 1399 . 1 1 135 135 TYR HB3 H 1 2.666 0.018 . . . . . A 135 TYR HB3 . 19079 1 1400 . 1 1 135 135 TYR C C 13 175.146 0.049 . . . . . A 135 TYR C . 19079 1 1401 . 1 1 135 135 TYR CA C 13 57.322 0.079 . . . . . A 135 TYR CA . 19079 1 1402 . 1 1 135 135 TYR CB C 13 39.549 0.060 . . . . . A 135 TYR CB . 19079 1 1403 . 1 1 135 135 TYR N N 15 114.745 0.055 . . . . . A 135 TYR N . 19079 1 1404 . 1 1 136 136 ASN H H 1 7.245 0.003 . . . . . A 136 ASN H . 19079 1 1405 . 1 1 136 136 ASN HA H 1 4.622 0.007 . . . . . A 136 ASN HA . 19079 1 1406 . 1 1 136 136 ASN HB2 H 1 2.785 0.066 . . . . . A 136 ASN HB2 . 19079 1 1407 . 1 1 136 136 ASN HB3 H 1 2.868 0.077 . . . . . A 136 ASN HB3 . 19079 1 1408 . 1 1 136 136 ASN C C 13 175.650 0.022 . . . . . A 136 ASN C . 19079 1 1409 . 1 1 136 136 ASN CA C 13 53.601 0.080 . . . . . A 136 ASN CA . 19079 1 1410 . 1 1 136 136 ASN CB C 13 38.741 0.059 . . . . . A 136 ASN CB . 19079 1 1411 . 1 1 136 136 ASN N N 15 119.088 0.025 . . . . . A 136 ASN N . 19079 1 1412 . 1 1 137 137 ILE H H 1 7.849 0.006 . . . . . A 137 ILE H . 19079 1 1413 . 1 1 137 137 ILE HA H 1 4.135 0.009 . . . . . A 137 ILE HA . 19079 1 1414 . 1 1 137 137 ILE HB H 1 1.864 0.007 . . . . . A 137 ILE HB . 19079 1 1415 . 1 1 137 137 ILE HG12 H 1 1.503 0.011 . . . . . A 137 ILE HG12 . 19079 1 1416 . 1 1 137 137 ILE HG13 H 1 1.361 0.009 . . . . . A 137 ILE HG13 . 19079 1 1417 . 1 1 137 137 ILE HG21 H 1 0.894 0.013 . . . . . A 137 ILE HG21 . 19079 1 1418 . 1 1 137 137 ILE HG22 H 1 0.894 0.013 . . . . . A 137 ILE HG22 . 19079 1 1419 . 1 1 137 137 ILE HG23 H 1 0.894 0.013 . . . . . A 137 ILE HG23 . 19079 1 1420 . 1 1 137 137 ILE HD11 H 1 0.810 0.003 . . . . . A 137 ILE HD11 . 19079 1 1421 . 1 1 137 137 ILE HD12 H 1 0.810 0.003 . . . . . A 137 ILE HD12 . 19079 1 1422 . 1 1 137 137 ILE HD13 H 1 0.810 0.003 . . . . . A 137 ILE HD13 . 19079 1 1423 . 1 1 137 137 ILE C C 13 175.636 0.000 . . . . . A 137 ILE C . 19079 1 1424 . 1 1 137 137 ILE CA C 13 61.215 0.049 . . . . . A 137 ILE CA . 19079 1 1425 . 1 1 137 137 ILE CB C 13 38.380 0.122 . . . . . A 137 ILE CB . 19079 1 1426 . 1 1 137 137 ILE CG1 C 13 27.112 0.098 . . . . . A 137 ILE CG1 . 19079 1 1427 . 1 1 137 137 ILE CG2 C 13 17.489 0.072 . . . . . A 137 ILE CG2 . 19079 1 1428 . 1 1 137 137 ILE CD1 C 13 12.880 0.083 . . . . . A 137 ILE CD1 . 19079 1 1429 . 1 1 137 137 ILE N N 15 126.031 0.022 . . . . . A 137 ILE N . 19079 1 1430 . 1 1 138 138 LYS H H 1 8.171 0.005 . . . . . A 138 LYS H . 19079 1 1431 . 1 1 138 138 LYS HA H 1 4.368 0.006 . . . . . A 138 LYS HA . 19079 1 1432 . 1 1 138 138 LYS HB2 H 1 1.844 0.018 . . . . . A 138 LYS HB2 . 19079 1 1433 . 1 1 138 138 LYS HB3 H 1 1.717 0.005 . . . . . A 138 LYS HB3 . 19079 1 1434 . 1 1 138 138 LYS HG2 H 1 1.401 0.010 . . . . . A 138 LYS HG2 . 19079 1 1435 . 1 1 138 138 LYS HG3 H 1 1.395 0.011 . . . . . A 138 LYS HG3 . 19079 1 1436 . 1 1 138 138 LYS HD2 H 1 1.696 0.004 . . . . . A 138 LYS HD2 . 19079 1 1437 . 1 1 138 138 LYS HD3 H 1 1.687 0.010 . . . . . A 138 LYS HD3 . 19079 1 1438 . 1 1 138 138 LYS HE2 H 1 2.542 0.011 . . . . . A 138 LYS HE2 . 19079 1 1439 . 1 1 138 138 LYS HE3 H 1 2.542 0.011 . . . . . A 138 LYS HE3 . 19079 1 1440 . 1 1 138 138 LYS C C 13 176.110 0.016 . . . . . A 138 LYS C . 19079 1 1441 . 1 1 138 138 LYS CA C 13 55.906 0.030 . . . . . A 138 LYS CA . 19079 1 1442 . 1 1 138 138 LYS CB C 13 33.564 0.034 . . . . . A 138 LYS CB . 19079 1 1443 . 1 1 138 138 LYS CG C 13 24.737 0.085 . . . . . A 138 LYS CG . 19079 1 1444 . 1 1 138 138 LYS CD C 13 29.116 0.027 . . . . . A 138 LYS CD . 19079 1 1445 . 1 1 138 138 LYS CE C 13 42.182 0.010 . . . . . A 138 LYS CE . 19079 1 1446 . 1 1 138 138 LYS N N 15 125.271 0.060 . . . . . A 138 LYS N . 19079 1 1447 . 1 1 139 139 ALA H H 1 8.207 0.003 . . . . . A 139 ALA H . 19079 1 1448 . 1 1 139 139 ALA HA H 1 4.384 0.007 . . . . . A 139 ALA HA . 19079 1 1449 . 1 1 139 139 ALA HB1 H 1 1.416 0.004 . . . . . A 139 ALA HB1 . 19079 1 1450 . 1 1 139 139 ALA HB2 H 1 1.416 0.004 . . . . . A 139 ALA HB2 . 19079 1 1451 . 1 1 139 139 ALA HB3 H 1 1.416 0.004 . . . . . A 139 ALA HB3 . 19079 1 1452 . 1 1 139 139 ALA C C 13 177.788 0.010 . . . . . A 139 ALA C . 19079 1 1453 . 1 1 139 139 ALA CA C 13 52.522 0.023 . . . . . A 139 ALA CA . 19079 1 1454 . 1 1 139 139 ALA CB C 13 19.531 0.059 . . . . . A 139 ALA CB . 19079 1 1455 . 1 1 139 139 ALA N N 15 124.226 0.024 . . . . . A 139 ALA N . 19079 1 1456 . 1 1 140 140 THR H H 1 8.094 0.002 . . . . . A 140 THR H . 19079 1 1457 . 1 1 140 140 THR HA H 1 4.390 0.007 . . . . . A 140 THR HA . 19079 1 1458 . 1 1 140 140 THR HB H 1 4.276 0.007 . . . . . A 140 THR HB . 19079 1 1459 . 1 1 140 140 THR HG21 H 1 1.229 0.004 . . . . . A 140 THR HG21 . 19079 1 1460 . 1 1 140 140 THR HG22 H 1 1.229 0.004 . . . . . A 140 THR HG22 . 19079 1 1461 . 1 1 140 140 THR HG23 H 1 1.229 0.004 . . . . . A 140 THR HG23 . 19079 1 1462 . 1 1 140 140 THR C C 13 174.522 0.005 . . . . . A 140 THR C . 19079 1 1463 . 1 1 140 140 THR CA C 13 61.685 0.035 . . . . . A 140 THR CA . 19079 1 1464 . 1 1 140 140 THR CB C 13 69.961 0.050 . . . . . A 140 THR CB . 19079 1 1465 . 1 1 140 140 THR CG2 C 13 21.586 0.042 . . . . . A 140 THR CG2 . 19079 1 1466 . 1 1 140 140 THR N N 15 112.869 0.011 . . . . . A 140 THR N . 19079 1 1467 . 1 1 141 141 SER H H 1 8.209 0.002 . . . . . A 141 SER H . 19079 1 1468 . 1 1 141 141 SER HA H 1 4.500 0.012 . . . . . A 141 SER HA . 19079 1 1469 . 1 1 141 141 SER HB2 H 1 3.889 0.006 . . . . . A 141 SER HB2 . 19079 1 1470 . 1 1 141 141 SER HB3 H 1 3.889 0.006 . . . . . A 141 SER HB3 . 19079 1 1471 . 1 1 141 141 SER C C 13 173.503 0.005 . . . . . A 141 SER C . 19079 1 1472 . 1 1 141 141 SER CA C 13 58.315 0.029 . . . . . A 141 SER CA . 19079 1 1473 . 1 1 141 141 SER CB C 13 64.039 0.076 . . . . . A 141 SER CB . 19079 1 1474 . 1 1 141 141 SER N N 15 118.138 0.027 . . . . . A 141 SER N . 19079 1 1475 . 1 1 142 142 GLN H H 1 7.953 0.004 . . . . . A 142 GLN H . 19079 1 1476 . 1 1 142 142 GLN HA H 1 4.621 0.006 . . . . . A 142 GLN HA . 19079 1 1477 . 1 1 142 142 GLN HB2 H 1 1.926 0.000 . . . . . A 142 GLN HB2 . 19079 1 1478 . 1 1 142 142 GLN HB3 H 1 1.926 0.000 . . . . . A 142 GLN HB3 . 19079 1 1479 . 1 1 142 142 GLN HG2 H 1 2.303 0.008 . . . . . A 142 GLN HG2 . 19079 1 1480 . 1 1 142 142 GLN HG3 H 1 2.296 0.000 . . . . . A 142 GLN HG3 . 19079 1 1481 . 1 1 142 142 GLN C C 13 180.413 0.000 . . . . . A 142 GLN C . 19079 1 1482 . 1 1 142 142 GLN CA C 13 57.520 0.062 . . . . . A 142 GLN CA . 19079 1 1483 . 1 1 142 142 GLN CB C 13 30.524 0.008 . . . . . A 142 GLN CB . 19079 1 1484 . 1 1 142 142 GLN CG C 13 34.335 0.005 . . . . . A 142 GLN CG . 19079 1 1485 . 1 1 142 142 GLN N N 15 126.926 0.020 . . . . . A 142 GLN N . 19079 1 stop_ save_