data_15848 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15848 _Entry.Title ; Solution NMR Structure of Putative N-Acetyl Transferase YhhK from E. coli Bound to Coenzyme A: Northeast Structural Genomics Consortium Target ET106 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-30 _Entry.Accession_date 2008-06-30 _Entry.Last_release_date 2008-09-19 _Entry.Original_release_date 2008-09-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 John Cort . R. . 15848 2 Adelinda Yee . . . 15848 3 Cheryl Arrowsmith . H. . 15848 4 Michael Kennedy . A. . 15848 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 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 15848 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15848 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 388 15848 '15N chemical shifts' 130 15848 '1H chemical shifts' 795 15848 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-09-19 2008-06-30 original author . 15848 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15848 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR Structure of Putative N-Acetyl Transferase YhhK from E. coli Bound to Coenzyme A' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 John Cort . R. . 15848 1 2 Adelinda Yee . . . 15848 1 3 Cheryl Arrowsmith . H. . 15848 1 4 Michael Kennedy . A. . 15848 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15848 _Assembly.ID 1 _Assembly.Name YhhK_CoA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'CoA is bound to the protein' _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 YhhK 1 $YhhK A . yes native no no . . . 15848 1 2 CoA 2 $entity_COA B . no native no no . 'bound ligand' . 15848 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YhhK _Entity.Sf_category entity _Entity.Sf_framecode YhhK _Entity.Entry_ID 15848 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YhhK _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKLTIIRLEKFSDQDRIDLQ KIWPEYSPSSLQVDDNHRIY AARFNERLLAAVRVTLSGTE GALDSLRVREVTRRRGVGQY LLEEVLRNNPGVSCWWMADA GVEDRGVMTAFMQALGFTTQ QGGWEKCG ; _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Residue 119 was found to be Thr. In the sequence databases, Ala is at this position.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 yes GB NP417916 . . . . . . . . . . . . . . . . 15848 1 2 yes SWS P37613 . . . . . . . . . . . . . . . . 15848 1 3 no PDB 2K5T . "Solution Nmr Structure Of Putative N-Acetyl Transferase Yhhk From E. Coli Bound To Coenzyme A: Northeast Structural Genomics Co" . . . . . 100.00 128 100.00 100.00 2.96e-88 . . . . 15848 1 4 no PDB 4CRY . "Direct Visualisation Of Strain-induced Protein Post- Translational Modification" . . . . . 99.22 137 99.21 99.21 3.31e-87 . . . . 15848 1 5 no PDB 4CRZ . "Direct Visualisation Of Strain-induced Protein Prost- Translational Modification" . . . . . 99.22 137 99.21 99.21 3.31e-87 . . . . 15848 1 6 no PDB 4CS0 . "Direct Visualisation Of Strain-induced Protein Post- Translational Modification" . . . . . 99.22 137 99.21 99.21 3.31e-87 . . . . 15848 1 7 no DBJ BAB37729 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.44 127 99.21 99.21 1.95e-85 . . . . 15848 1 8 no DBJ BAE77834 . "conserved hypothetical protein [Escherichia coli str. K12 substr. W3110]" . . . . . 99.22 127 99.21 99.21 8.66e-87 . . . . 15848 1 9 no DBJ BAG79250 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 98.44 127 97.62 97.62 4.18e-84 . . . . 15848 1 10 no DBJ BAI27716 . "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" . . . . . 98.44 127 97.62 98.41 3.08e-84 . . . . 15848 1 11 no DBJ BAI32887 . "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" . . . . . 98.44 127 97.62 97.62 4.18e-84 . . . . 15848 1 12 no EMBL CAQ33778 . "conserved protein [Escherichia coli BL21(DE3)]" . . . . . 98.44 127 98.41 98.41 1.08e-84 . . . . 15848 1 13 no EMBL CAR00402 . "conserved hypothetical protein [Escherichia coli IAI1]" . . . . . 98.44 127 97.62 97.62 4.18e-84 . . . . 15848 1 14 no EMBL CAR05068 . "conserved hypothetical protein [Escherichia coli S88]" . . . . . 98.44 127 97.62 98.41 6.55e-84 . . . . 15848 1 15 no EMBL CAV00264 . "conserved hypothetical protein [Escherichia coli 55989]" . . . . . 98.44 127 97.62 97.62 4.18e-84 . . . . 15848 1 16 no EMBL CBJ03206 . "putative acetyltransferase [Escherichia coli ETEC H10407]" . . . . . 98.44 127 98.41 98.41 1.08e-84 . . . . 15848 1 17 no GB AAB18434 . "unnamed protein product [Escherichia coli str. K-12 substr. MG1655]" . . . . . 99.22 127 99.21 99.21 8.66e-87 . . . . 15848 1 18 no GB AAC76484 . "PanD autocleavage accelerator, panothenate synthesis [Escherichia coli str. K-12 substr. MG1655]" . . . . . 99.22 127 99.21 99.21 8.66e-87 . . . . 15848 1 19 no GB AAG58566 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 98.44 127 99.21 99.21 1.95e-85 . . . . 15848 1 20 no GB AAN44936 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 98.44 127 98.41 98.41 1.08e-84 . . . . 15848 1 21 no GB AAP19246 . "hypothetical protein S4286 [Shigella flexneri 2a str. 2457T]" . . . . . 98.44 127 98.41 98.41 1.08e-84 . . . . 15848 1 22 no REF NP_312333 . "hypothetical protein ECs4306 [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.44 127 99.21 99.21 1.95e-85 . . . . 15848 1 23 no REF NP_417916 . "PanD autocleavage accelerator, panothenate synthesis [Escherichia coli str. K-12 substr. MG1655]" . . . . . 99.22 127 99.21 99.21 8.66e-87 . . . . 15848 1 24 no REF NP_709229 . "hypothetical protein SF3477 [Shigella flexneri 2a str. 301]" . . . . . 98.44 127 98.41 98.41 1.08e-84 . . . . 15848 1 25 no REF WP_000176384 . "MULTISPECIES: hypothetical protein [Shigella]" . . . . . 98.44 127 97.62 97.62 7.71e-84 . . . . 15848 1 26 no REF WP_000778768 . "MULTISPECIES: pantothenate synthesis PanD autocleavage accelerator [Enterobacteriaceae]" . . . . . 99.22 127 99.21 99.21 8.66e-87 . . . . 15848 1 27 no SP P37613 . "RecName: Full=PanD maturation factor" . . . . . 99.22 127 99.21 99.21 8.66e-87 . . . . 15848 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Putative N-Acetyl Transferase' 15848 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15848 1 2 . LYS . 15848 1 3 . LEU . 15848 1 4 . THR . 15848 1 5 . ILE . 15848 1 6 . ILE . 15848 1 7 . ARG . 15848 1 8 . LEU . 15848 1 9 . GLU . 15848 1 10 . LYS . 15848 1 11 . PHE . 15848 1 12 . SER . 15848 1 13 . ASP . 15848 1 14 . GLN . 15848 1 15 . ASP . 15848 1 16 . ARG . 15848 1 17 . ILE . 15848 1 18 . ASP . 15848 1 19 . LEU . 15848 1 20 . GLN . 15848 1 21 . LYS . 15848 1 22 . ILE . 15848 1 23 . TRP . 15848 1 24 . PRO . 15848 1 25 . GLU . 15848 1 26 . TYR . 15848 1 27 . SER . 15848 1 28 . PRO . 15848 1 29 . SER . 15848 1 30 . SER . 15848 1 31 . LEU . 15848 1 32 . GLN . 15848 1 33 . VAL . 15848 1 34 . ASP . 15848 1 35 . ASP . 15848 1 36 . ASN . 15848 1 37 . HIS . 15848 1 38 . ARG . 15848 1 39 . ILE . 15848 1 40 . TYR . 15848 1 41 . ALA . 15848 1 42 . ALA . 15848 1 43 . ARG . 15848 1 44 . PHE . 15848 1 45 . ASN . 15848 1 46 . GLU . 15848 1 47 . ARG . 15848 1 48 . LEU . 15848 1 49 . LEU . 15848 1 50 . ALA . 15848 1 51 . ALA . 15848 1 52 . VAL . 15848 1 53 . ARG . 15848 1 54 . VAL . 15848 1 55 . THR . 15848 1 56 . LEU . 15848 1 57 . SER . 15848 1 58 . GLY . 15848 1 59 . THR . 15848 1 60 . GLU . 15848 1 61 . GLY . 15848 1 62 . ALA . 15848 1 63 . LEU . 15848 1 64 . ASP . 15848 1 65 . SER . 15848 1 66 . LEU . 15848 1 67 . ARG . 15848 1 68 . VAL . 15848 1 69 . ARG . 15848 1 70 . GLU . 15848 1 71 . VAL . 15848 1 72 . THR . 15848 1 73 . ARG . 15848 1 74 . ARG . 15848 1 75 . ARG . 15848 1 76 . GLY . 15848 1 77 . VAL . 15848 1 78 . GLY . 15848 1 79 . GLN . 15848 1 80 . TYR . 15848 1 81 . LEU . 15848 1 82 . LEU . 15848 1 83 . GLU . 15848 1 84 . GLU . 15848 1 85 . VAL . 15848 1 86 . LEU . 15848 1 87 . ARG . 15848 1 88 . ASN . 15848 1 89 . ASN . 15848 1 90 . PRO . 15848 1 91 . GLY . 15848 1 92 . VAL . 15848 1 93 . SER . 15848 1 94 . CYS . 15848 1 95 . TRP . 15848 1 96 . TRP . 15848 1 97 . MET . 15848 1 98 . ALA . 15848 1 99 . ASP . 15848 1 100 . ALA . 15848 1 101 . GLY . 15848 1 102 . VAL . 15848 1 103 . GLU . 15848 1 104 . ASP . 15848 1 105 . ARG . 15848 1 106 . GLY . 15848 1 107 . VAL . 15848 1 108 . MET . 15848 1 109 . THR . 15848 1 110 . ALA . 15848 1 111 . PHE . 15848 1 112 . MET . 15848 1 113 . GLN . 15848 1 114 . ALA . 15848 1 115 . LEU . 15848 1 116 . GLY . 15848 1 117 . PHE . 15848 1 118 . THR . 15848 1 119 . THR . 15848 1 120 . GLN . 15848 1 121 . GLN . 15848 1 122 . GLY . 15848 1 123 . GLY . 15848 1 124 . TRP . 15848 1 125 . GLU . 15848 1 126 . LYS . 15848 1 127 . CYS . 15848 1 128 . GLY . 15848 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15848 1 . LYS 2 2 15848 1 . LEU 3 3 15848 1 . THR 4 4 15848 1 . ILE 5 5 15848 1 . ILE 6 6 15848 1 . ARG 7 7 15848 1 . LEU 8 8 15848 1 . GLU 9 9 15848 1 . LYS 10 10 15848 1 . PHE 11 11 15848 1 . SER 12 12 15848 1 . ASP 13 13 15848 1 . GLN 14 14 15848 1 . ASP 15 15 15848 1 . ARG 16 16 15848 1 . ILE 17 17 15848 1 . ASP 18 18 15848 1 . LEU 19 19 15848 1 . GLN 20 20 15848 1 . LYS 21 21 15848 1 . ILE 22 22 15848 1 . TRP 23 23 15848 1 . PRO 24 24 15848 1 . GLU 25 25 15848 1 . TYR 26 26 15848 1 . SER 27 27 15848 1 . PRO 28 28 15848 1 . SER 29 29 15848 1 . SER 30 30 15848 1 . LEU 31 31 15848 1 . GLN 32 32 15848 1 . VAL 33 33 15848 1 . ASP 34 34 15848 1 . ASP 35 35 15848 1 . ASN 36 36 15848 1 . HIS 37 37 15848 1 . ARG 38 38 15848 1 . ILE 39 39 15848 1 . TYR 40 40 15848 1 . ALA 41 41 15848 1 . ALA 42 42 15848 1 . ARG 43 43 15848 1 . PHE 44 44 15848 1 . ASN 45 45 15848 1 . GLU 46 46 15848 1 . ARG 47 47 15848 1 . LEU 48 48 15848 1 . LEU 49 49 15848 1 . ALA 50 50 15848 1 . ALA 51 51 15848 1 . VAL 52 52 15848 1 . ARG 53 53 15848 1 . VAL 54 54 15848 1 . THR 55 55 15848 1 . LEU 56 56 15848 1 . SER 57 57 15848 1 . GLY 58 58 15848 1 . THR 59 59 15848 1 . GLU 60 60 15848 1 . GLY 61 61 15848 1 . ALA 62 62 15848 1 . LEU 63 63 15848 1 . ASP 64 64 15848 1 . SER 65 65 15848 1 . LEU 66 66 15848 1 . ARG 67 67 15848 1 . VAL 68 68 15848 1 . ARG 69 69 15848 1 . GLU 70 70 15848 1 . VAL 71 71 15848 1 . THR 72 72 15848 1 . ARG 73 73 15848 1 . ARG 74 74 15848 1 . ARG 75 75 15848 1 . GLY 76 76 15848 1 . VAL 77 77 15848 1 . GLY 78 78 15848 1 . GLN 79 79 15848 1 . TYR 80 80 15848 1 . LEU 81 81 15848 1 . LEU 82 82 15848 1 . GLU 83 83 15848 1 . GLU 84 84 15848 1 . VAL 85 85 15848 1 . LEU 86 86 15848 1 . ARG 87 87 15848 1 . ASN 88 88 15848 1 . ASN 89 89 15848 1 . PRO 90 90 15848 1 . GLY 91 91 15848 1 . VAL 92 92 15848 1 . SER 93 93 15848 1 . CYS 94 94 15848 1 . TRP 95 95 15848 1 . TRP 96 96 15848 1 . MET 97 97 15848 1 . ALA 98 98 15848 1 . ASP 99 99 15848 1 . ALA 100 100 15848 1 . GLY 101 101 15848 1 . VAL 102 102 15848 1 . GLU 103 103 15848 1 . ASP 104 104 15848 1 . ARG 105 105 15848 1 . GLY 106 106 15848 1 . VAL 107 107 15848 1 . MET 108 108 15848 1 . THR 109 109 15848 1 . ALA 110 110 15848 1 . PHE 111 111 15848 1 . MET 112 112 15848 1 . GLN 113 113 15848 1 . ALA 114 114 15848 1 . LEU 115 115 15848 1 . GLY 116 116 15848 1 . PHE 117 117 15848 1 . THR 118 118 15848 1 . THR 119 119 15848 1 . GLN 120 120 15848 1 . GLN 121 121 15848 1 . GLY 122 122 15848 1 . GLY 123 123 15848 1 . TRP 124 124 15848 1 . GLU 125 125 15848 1 . LYS 126 126 15848 1 . CYS 127 127 15848 1 . GLY 128 128 15848 1 stop_ save_ save_entity_COA _Entity.Sf_category entity _Entity.Sf_framecode entity_COA _Entity.Entry_ID 15848 _Entity.ID 2 _Entity.BMRB_code COA _Entity.Name 'COENZYME A' _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 COA _Entity.Nonpolymer_comp_label $chem_comp_COA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 767.534 _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 'COENZYME A' BMRB 15848 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COENZYME A' BMRB 15848 2 COA 'Three letter code' 15848 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 COA $chem_comp_COA 15848 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 COA C1B 15848 2 2 1 COA C2A 15848 2 3 1 COA C2B 15848 2 4 1 COA C2P 15848 2 5 1 COA C3B 15848 2 6 1 COA C3P 15848 2 7 1 COA C4A 15848 2 8 1 COA C4B 15848 2 9 1 COA C5A 15848 2 10 1 COA C5B 15848 2 11 1 COA C5P 15848 2 12 1 COA C6A 15848 2 13 1 COA C6P 15848 2 14 1 COA C7P 15848 2 15 1 COA C8A 15848 2 16 1 COA C9P 15848 2 17 1 COA CAP 15848 2 18 1 COA CBP 15848 2 19 1 COA CCP 15848 2 20 1 COA CDP 15848 2 21 1 COA CEP 15848 2 22 1 COA H10 15848 2 23 1 COA H121 15848 2 24 1 COA H122 15848 2 25 1 COA H131 15848 2 26 1 COA H132 15848 2 27 1 COA H133 15848 2 28 1 COA H141 15848 2 29 1 COA H142 15848 2 30 1 COA H143 15848 2 31 1 COA H1B 15848 2 32 1 COA H21 15848 2 33 1 COA H22 15848 2 34 1 COA H2A 15848 2 35 1 COA H2B 15848 2 36 1 COA H31 15848 2 37 1 COA H32 15848 2 38 1 COA H3B 15848 2 39 1 COA H4B 15848 2 40 1 COA H51A 15848 2 41 1 COA H52A 15848 2 42 1 COA H61 15848 2 43 1 COA H61A 15848 2 44 1 COA H62 15848 2 45 1 COA H62A 15848 2 46 1 COA H71 15848 2 47 1 COA H72 15848 2 48 1 COA H8A 15848 2 49 1 COA HN4 15848 2 50 1 COA HN8 15848 2 51 1 COA HO1 15848 2 52 1 COA HO2A 15848 2 53 1 COA HOA2 15848 2 54 1 COA HOA5 15848 2 55 1 COA HOA8 15848 2 56 1 COA HOA9 15848 2 57 1 COA HS1 15848 2 58 1 COA N1A 15848 2 59 1 COA N3A 15848 2 60 1 COA N4P 15848 2 61 1 COA N6A 15848 2 62 1 COA N7A 15848 2 63 1 COA N8P 15848 2 64 1 COA N9A 15848 2 65 1 COA O1A 15848 2 66 1 COA O2A 15848 2 67 1 COA O2B 15848 2 68 1 COA O3A 15848 2 69 1 COA O3B 15848 2 70 1 COA O4A 15848 2 71 1 COA O4B 15848 2 72 1 COA O5A 15848 2 73 1 COA O5B 15848 2 74 1 COA O5P 15848 2 75 1 COA O6A 15848 2 76 1 COA O7A 15848 2 77 1 COA O8A 15848 2 78 1 COA O9A 15848 2 79 1 COA O9P 15848 2 80 1 COA OAP 15848 2 81 1 COA P1A 15848 2 82 1 COA P2A 15848 2 83 1 COA P3B 15848 2 84 1 COA S1P 15848 2 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 15848 _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 $YhhK . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . YhhK . . . . 15848 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 15848 _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 $YhhK . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET . . . . . . 15848 1 2 2 $entity_COA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15848 1 3 2 $entity_COA . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . 15848 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_COA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_COA _Chem_comp.Entry_ID 15848 _Chem_comp.ID COA _Chem_comp.Provenance PDB _Chem_comp.Name 'COENZYME A' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code COA _Chem_comp.PDB_code COA _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 COA _Chem_comp.Number_atoms_all 84 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H36 N7 O16 P3 S' _Chem_comp.Formula_weight 767.534 _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 1H16 _Chem_comp.Processing_site EBI _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)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 15848 COA CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15848 COA CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 15848 COA CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 15848 COA InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 InChI InChI 1.03 15848 COA O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O SMILES ACDLabs 10.04 15848 COA RGJOEKWQDUBAIZ-IBOSZNHHSA-N InChIKey InChI 1.03 15848 COA 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 '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 15848 COA '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15848 COA 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 N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 88.604 . -84.694 . -15.401 . 5.319 1.844 -8.048 1 . 15848 COA C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 88.517 . -85.362 . -16.614 . 4.099 1.802 -8.549 2 . 15848 COA N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 88.453 . -84.811 . -17.827 . 3.050 1.465 -7.829 3 . 15848 COA C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 88.489 . -83.464 . -17.791 . 3.184 1.143 -6.546 4 . 15848 COA C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 88.578 . -82.623 . -16.644 . 4.463 1.177 -5.964 5 . 15848 COA C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 88.637 . -83.315 . -15.345 . 5.551 1.543 -6.774 6 . 15848 COA N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 88.719 . -82.694 . -14.209 . 6.834 1.590 -6.258 7 . 15848 COA N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 88.593 . -81.311 . -16.984 . 4.320 0.817 -4.666 8 . 15848 COA C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 88.514 . -81.293 . -18.313 . 3.066 0.575 -4.419 9 . 15848 COA N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 88.444 . -82.569 . -18.860 . 2.324 0.765 -5.547 10 . 15848 COA C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 88.283 . -82.893 . -20.305 . 0.874 0.592 -5.671 11 . 15848 COA C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 89.169 . -84.003 . -20.810 . 0.522 -0.887 -5.972 12 . 15848 COA O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 90.493 . -83.537 . -21.068 . 0.574 -1.148 -7.376 13 . 15848 COA C3B C3B C3B AC3* . C . . S 0 . . . 1 no no . . . . 88.447 . -84.352 . -22.103 . -0.933 -0.988 -5.445 14 . 15848 COA O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 88.534 . -83.338 . -23.020 . -1.864 -0.846 -6.519 15 . 15848 COA P3B P3B P3B AP3* . P . . N 0 . . . 1 no no . . . . 88.567 . -83.763 . -24.632 . -2.756 -2.186 -6.542 16 . 15848 COA O7A O7A O7A AO7 . O . . N 0 . . . 1 no no . . . . 89.776 . -84.773 . -24.812 . -3.463 -2.331 -5.250 17 . 15848 COA O8A O8A O8A AO8 . O . . N 0 . . . 1 no no . . . . 88.868 . -82.454 . -25.462 . -3.833 -2.094 -7.735 18 . 15848 COA O9A O9A O9A AO9 . O . . N 0 . . . 1 no no . . . . 87.187 . -84.445 . -25.005 . -1.802 -3.462 -6.777 19 . 15848 COA C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 86.997 . -84.491 . -21.556 . -1.055 0.188 -4.457 20 . 15848 COA O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 86.957 . -83.461 . -20.476 . 0.223 0.843 -4.407 21 . 15848 COA C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 86.578 . -85.793 . -20.934 . -1.426 -0.335 -3.068 22 . 15848 COA O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 86.663 . -86.765 . -22.015 . -1.530 0.760 -2.158 23 . 15848 COA P1A P1A P1A AP1 . P . . S 0 . . . 1 no no . . . . 85.512 . -87.899 . -22.132 . -1.921 0.140 -0.724 24 . 15848 COA O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 85.973 . -88.842 . -23.231 . -0.866 -0.803 -0.292 25 . 15848 COA O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 84.135 . -87.325 . -22.276 . -3.324 -0.640 -0.842 26 . 15848 COA O3A O3A O3A AO3 . O . . N 0 . . . 1 no no . . . . 85.544 . -88.672 . -20.806 . -2.055 1.326 0.355 27 . 15848 COA P2A P2A P2A AP2 . P . . S 0 . . . 1 no no . . . . 86.526 . -89.838 . -20.232 . -2.445 0.637 1.757 28 . 15848 COA O4A O4A O4A AO4 . O . . N 0 . . . 1 no no . . . . 85.941 . -91.222 . -20.387 . -3.727 -0.087 1.611 29 . 15848 COA O5A O5A O5A AO5 . O . . N 0 . . . 1 no no . . . . 87.913 . -89.766 . -20.815 . -1.289 -0.397 2.186 30 . 15848 COA O6A O6A O6A AO6 . O . . N 0 . . . 1 no no . . . . 86.631 . -89.411 . -18.674 . -2.596 1.772 2.889 31 . 15848 COA CBP CBP CBP PC11 . C . . N 0 . . . 1 no no . . . . 85.960 . -88.636 . -16.536 . -3.101 2.128 5.225 32 . 15848 COA CCP CCP CCP PC12 . C . . N 0 . . . 1 no no . . . . 85.521 . -89.408 . -17.812 . -2.941 1.101 4.103 33 . 15848 COA CDP CDP CDP PC13 . C . . N 0 . . . 1 no no . . . . 87.492 . -88.790 . -16.210 . -1.784 2.884 5.416 34 . 15848 COA CEP CEP CEP PC14 . C . . N 0 . . . 1 no no . . . . 85.602 . -87.210 . -16.950 . -4.208 3.118 4.857 35 . 15848 COA CAP CAP CAP PC10 . C . . R 0 . . . 1 no no . . . . 85.185 . -89.137 . -15.254 . -3.470 1.410 6.525 36 . 15848 COA OAP OAP OAP PO10 . O . . N 0 . . . 1 no no . . . . 85.502 . -88.266 . -14.128 . -4.764 0.819 6.391 37 . 15848 COA C9P C9P C9P PC9 . C . . N 0 . . . 1 no no . . . . 83.668 . -89.166 . -15.416 . -2.453 0.335 6.811 38 . 15848 COA O9P O9P O9P PO9 . O . . N 0 . . . 1 no no . . . . 83.089 . -90.069 . -16.224 . -2.758 -0.832 6.699 39 . 15848 COA N8P N8P N8P PN8 . N . . N 0 . . . 1 no no . . . . 82.996 . -88.277 . -14.719 . -1.205 0.672 7.191 40 . 15848 COA C7P C7P C7P PC7 . C . . N 0 . . . 1 no no . . . . 81.536 . -88.193 . -14.746 . -0.240 -0.370 7.547 41 . 15848 COA C6P C6P C6P PC6 . C . . N 0 . . . 1 no no . . . . 81.050 . -88.284 . -13.298 . 1.089 0.275 7.938 42 . 15848 COA C5P C5P C5P PC5 . C . . N 0 . . . 1 no no . . . . 81.483 . -89.572 . -12.633 . 2.081 -0.797 8.305 43 . 15848 COA O5P O5P O5P PO5 . O . . N 0 . . . 1 no no . . . . 81.508 . -90.722 . -13.248 . 1.756 -1.965 8.258 44 . 15848 COA N4P N4P N4P PN4 . N . . N 0 . . . 1 no no . . . . 81.828 . -89.421 . -11.370 . 3.329 -0.460 8.685 45 . 15848 COA C3P C3P C3P PC3 . C . . N 0 . . . 1 no no . . . . 82.305 . -90.554 . -10.461 . 4.294 -1.504 9.041 46 . 15848 COA C2P C2P C2P PC2 . C . . N 0 . . . 1 no no . . . . 81.066 . -91.302 . -10.008 . 5.624 -0.857 9.432 47 . 15848 COA S1P S1P S1P PS1 . S . . N 0 . . . 1 no no . . . . 81.437 . -92.641 . -8.819 . 6.818 -2.150 9.873 48 . 15848 COA H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 88.499 . -86.423 . -16.572 . 3.955 2.054 -9.590 49 . 15848 COA H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 88.759 . -83.212 . -13.361 . 7.577 1.844 -6.827 50 . 15848 COA H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 88.742 . -81.700 . -14.186 . 6.990 1.368 -5.326 51 . 15848 COA H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 88.505 . -80.403 . -18.891 . 2.670 0.269 -3.462 52 . 15848 COA H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 88.506 . -81.957 . -20.837 . 0.475 1.247 -6.445 53 . 15848 COA H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 89.304 . -84.841 . -20.111 . 1.182 -1.562 -5.427 54 . 15848 COA HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 91.099 . -84.311 . -21.186 . 1.484 -0.978 -7.658 55 . 15848 COA H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 88.840 . -85.231 . -22.634 . -1.087 -1.936 -4.930 56 . 15848 COA HOA8 HOA8 HOA8 8HOA . H . . N 0 . . . 0 no no . . . . 88.887 . -82.696 . -26.380 . -4.345 -2.914 -7.713 57 . 15848 COA HOA9 HOA9 HOA9 9HOA . H . . N 0 . . . 0 no no . . . . 87.287 . -85.430 . -24.978 . -1.362 -3.328 -7.628 58 . 15848 COA H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 86.314 . -84.396 . -22.413 . -1.816 0.886 -4.805 59 . 15848 COA H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 87.257 . -86.066 . -20.113 . -0.655 -1.023 -2.721 60 . 15848 COA H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 85.568 . -85.741 . -20.501 . -2.382 -0.857 -3.120 61 . 15848 COA HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 83.460 . -87.990 . -22.345 . -3.982 0.008 -1.125 62 . 15848 COA HOA5 HOA5 HOA5 5HOA . H . . N 0 . . . 0 no no . . . . 88.486 . -90.446 . -20.480 . -0.473 0.114 2.270 63 . 15848 COA H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 84.670 . -88.901 . -18.289 . -2.152 0.396 4.365 64 . 15848 COA H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 85.201 . -90.432 . -17.569 . -3.879 0.563 3.967 65 . 15848 COA H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 87.750 . -89.858 . -16.155 . -0.972 2.170 5.556 66 . 15848 COA H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 88.085 . -88.310 . -17.002 . -1.584 3.494 4.535 67 . 15848 COA H133 H133 H133 3H13 . H . . N 0 . . . 0 no no . . . . 87.711 . -88.310 . -15.245 . -1.858 3.526 6.294 68 . 15848 COA H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 84.508 . -87.101 . -16.982 . -5.159 2.590 4.787 69 . 15848 COA H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 86.020 . -86.501 . -16.221 . -4.276 3.889 5.625 70 . 15848 COA H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . 86.020 . -87.002 . -17.946 . -3.978 3.580 3.897 71 . 15848 COA H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 85.516 . -90.172 . -15.085 . -3.481 2.127 7.346 72 . 15848 COA HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 84.663 . -87.945 . -13.712 . -4.710 0.192 5.656 73 . 15848 COA HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 83.501 . -87.635 . -14.150 . -0.945 1.606 7.229 74 . 15848 COA H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 81.222 . -87.237 . -15.189 . -0.624 -0.948 8.388 75 . 15848 COA H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 81.110 . -89.006 . -15.352 . -0.087 -1.030 6.693 76 . 15848 COA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 81.462 . -87.436 . -12.731 . 1.473 0.853 7.098 77 . 15848 COA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 79.950 . -88.260 . -13.307 . 0.935 0.935 8.793 78 . 15848 COA HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 81.774 . -88.507 . -10.981 . 3.589 0.473 8.722 79 . 15848 COA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 82.973 . -91.229 . -11.016 . 3.910 -2.082 9.881 80 . 15848 COA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 82.866 . -90.161 . -9.600 . 4.448 -2.163 8.187 81 . 15848 COA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 80.380 . -90.588 . -9.529 . 6.008 -0.279 8.591 82 . 15848 COA H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 80.617 . -91.767 . -10.898 . 5.470 -0.198 10.286 83 . 15848 COA HS1 HS1 HS1 HS1 . H . . N 0 . . . 1 no no . . . . 80.661 . -93.110 . -8.535 . 7.885 -1.388 10.175 84 . 15848 COA 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 N1A C2A yes N 1 . 15848 COA 2 . DOUB N1A C6A yes N 2 . 15848 COA 3 . DOUB C2A N3A yes N 3 . 15848 COA 4 . SING C2A H2A no N 4 . 15848 COA 5 . SING N3A C4A yes N 5 . 15848 COA 6 . DOUB C4A C5A yes N 6 . 15848 COA 7 . SING C4A N9A yes N 7 . 15848 COA 8 . SING C5A C6A yes N 8 . 15848 COA 9 . SING C5A N7A yes N 9 . 15848 COA 10 . SING C6A N6A no N 10 . 15848 COA 11 . SING N6A H61A no N 11 . 15848 COA 12 . SING N6A H62A no N 12 . 15848 COA 13 . DOUB N7A C8A yes N 13 . 15848 COA 14 . SING C8A N9A yes N 14 . 15848 COA 15 . SING C8A H8A no N 15 . 15848 COA 16 . SING N9A C1B no N 16 . 15848 COA 17 . SING C1B C2B no N 17 . 15848 COA 18 . SING C1B O4B no N 18 . 15848 COA 19 . SING C1B H1B no N 19 . 15848 COA 20 . SING C2B O2B no N 20 . 15848 COA 21 . SING C2B C3B no N 21 . 15848 COA 22 . SING C2B H2B no N 22 . 15848 COA 23 . SING O2B HO2A no N 23 . 15848 COA 24 . SING C3B O3B no N 24 . 15848 COA 25 . SING C3B C4B no N 25 . 15848 COA 26 . SING C3B H3B no N 26 . 15848 COA 27 . SING O3B P3B no N 27 . 15848 COA 28 . DOUB P3B O7A no N 28 . 15848 COA 29 . SING P3B O8A no N 29 . 15848 COA 30 . SING P3B O9A no N 30 . 15848 COA 31 . SING O8A HOA8 no N 31 . 15848 COA 32 . SING O9A HOA9 no N 32 . 15848 COA 33 . SING C4B O4B no N 33 . 15848 COA 34 . SING C4B C5B no N 34 . 15848 COA 35 . SING C4B H4B no N 35 . 15848 COA 36 . SING C5B O5B no N 36 . 15848 COA 37 . SING C5B H51A no N 37 . 15848 COA 38 . SING C5B H52A no N 38 . 15848 COA 39 . SING O5B P1A no N 39 . 15848 COA 40 . DOUB P1A O1A no N 40 . 15848 COA 41 . SING P1A O2A no N 41 . 15848 COA 42 . SING P1A O3A no N 42 . 15848 COA 43 . SING O2A HOA2 no N 43 . 15848 COA 44 . SING O3A P2A no N 44 . 15848 COA 45 . DOUB P2A O4A no N 45 . 15848 COA 46 . SING P2A O5A no N 46 . 15848 COA 47 . SING P2A O6A no N 47 . 15848 COA 48 . SING O5A HOA5 no N 48 . 15848 COA 49 . SING O6A CCP no N 49 . 15848 COA 50 . SING CBP CCP no N 50 . 15848 COA 51 . SING CBP CDP no N 51 . 15848 COA 52 . SING CBP CEP no N 52 . 15848 COA 53 . SING CBP CAP no N 53 . 15848 COA 54 . SING CCP H121 no N 54 . 15848 COA 55 . SING CCP H122 no N 55 . 15848 COA 56 . SING CDP H131 no N 56 . 15848 COA 57 . SING CDP H132 no N 57 . 15848 COA 58 . SING CDP H133 no N 58 . 15848 COA 59 . SING CEP H141 no N 59 . 15848 COA 60 . SING CEP H142 no N 60 . 15848 COA 61 . SING CEP H143 no N 61 . 15848 COA 62 . SING CAP OAP no N 62 . 15848 COA 63 . SING CAP C9P no N 63 . 15848 COA 64 . SING CAP H10 no N 64 . 15848 COA 65 . SING OAP HO1 no N 65 . 15848 COA 66 . DOUB C9P O9P no N 66 . 15848 COA 67 . SING C9P N8P no N 67 . 15848 COA 68 . SING N8P C7P no N 68 . 15848 COA 69 . SING N8P HN8 no N 69 . 15848 COA 70 . SING C7P C6P no N 70 . 15848 COA 71 . SING C7P H71 no N 71 . 15848 COA 72 . SING C7P H72 no N 72 . 15848 COA 73 . SING C6P C5P no N 73 . 15848 COA 74 . SING C6P H61 no N 74 . 15848 COA 75 . SING C6P H62 no N 75 . 15848 COA 76 . DOUB C5P O5P no N 76 . 15848 COA 77 . SING C5P N4P no N 77 . 15848 COA 78 . SING N4P C3P no N 78 . 15848 COA 79 . SING N4P HN4 no N 79 . 15848 COA 80 . SING C3P C2P no N 80 . 15848 COA 81 . SING C3P H31 no N 81 . 15848 COA 82 . SING C3P H32 no N 82 . 15848 COA 83 . SING C2P S1P no N 83 . 15848 COA 84 . SING C2P H21 no N 84 . 15848 COA 85 . SING C2P H22 no N 85 . 15848 COA 86 . SING S1P HS1 no N 86 . 15848 COA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15848 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 YhhK '[U-100% 13C; U-100% 15N]' . . 1 $YhhK . . 0.6 . . mM 0.2 . . . 15848 1 2 'Coenzyme A' 'natural abundance' . . 2 $entity_COA . . 5 . . mM 1 . . . 15848 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 15848 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM 5 . . . 15848 1 5 TRIS 'natural abundance' . . . . . . 25 . . mM 1 . . . 15848 1 6 DTT 'natural abundance' . . . . . . 5 . . mM .1 . . . 15848 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15848 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 YhhK '[U-100% 13C; U-100% 15N]' . . 1 $YhhK . . 0.6 . . mM 0.2 . . . 15848 2 2 'Coenzyme A' 'natural abundance' . . 2 $entity_COA . . 5 . . mM 1 . . . 15848 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 15848 2 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM 5 . . . 15848 2 5 TRIS 'natural abundance' . . . . . . 25 . . mM 1 . . . 15848 2 6 DTT 'natural abundance' . . . . . . 5 . . mM .1 . . . 15848 2 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 15848 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 300 . mM 15848 1 pH 7 . pH 15848 1 pressure 1 . atm 15848 1 temperature 293 . K 15848 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15848 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15848 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15848 1 'data analysis' 15848 1 processing 15848 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15848 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15848 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15848 2 'data analysis' 15848 2 processing 15848 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 15848 _Software.ID 3 _Software.Name AutoStruct _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 15848 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15848 3 'structure solution' 15848 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15848 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15848 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15848 4 'structure solution' 15848 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15848 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15848 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15848 5 'structure solution' 15848 5 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 15848 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15848 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15848 _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 INOVA . 750 . . . 15848 1 2 spectrometer_2 Varian INOVA . 600 . . . 15848 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 15848 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15848 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15848 1 11 '4D 13C HMQC-NOESY-HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15848 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 15848 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 15848 1 H 1 DSS 'methyl carbons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 15848 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 15848 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 15848 _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' . . . 15848 1 2 '2D 1H-13C HSQC' . . . 15848 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 15848 1 2 $SPARKY . . 15848 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.61 0.02 . 1 . . . . 1 MET H . 15848 1 2 . 1 1 1 1 MET HA H 1 4.20 0.02 . 1 . . . . 1 MET HA . 15848 1 3 . 1 1 1 1 MET HB2 H 1 1.68 0.02 . 2 . . . . 1 MET HB2 . 15848 1 4 . 1 1 1 1 MET HB3 H 1 1.75 0.02 . 2 . . . . 1 MET HB3 . 15848 1 5 . 1 1 1 1 MET CA C 13 55.7 0.2 . 1 . . . . 1 MET CA . 15848 1 6 . 1 1 1 1 MET CB C 13 33.4 0.2 . 1 . . . . 1 MET CB . 15848 1 7 . 1 1 1 1 MET N N 15 122.2 0.2 . 1 . . . . 1 MET N . 15848 1 8 . 1 1 2 2 LYS H H 1 8.33 0.02 . 1 . . . . 2 LYS H . 15848 1 9 . 1 1 2 2 LYS HA H 1 4.41 0.02 . 1 . . . . 2 LYS HA . 15848 1 10 . 1 1 2 2 LYS HB2 H 1 1.73 0.02 . 2 . . . . 2 LYS HB2 . 15848 1 11 . 1 1 2 2 LYS HB3 H 1 1.85 0.02 . 2 . . . . 2 LYS HB3 . 15848 1 12 . 1 1 2 2 LYS CA C 13 55.8 0.2 . 1 . . . . 2 LYS CA . 15848 1 13 . 1 1 2 2 LYS CB C 13 32.5 0.2 . 1 . . . . 2 LYS CB . 15848 1 14 . 1 1 2 2 LYS N N 15 123.5 0.2 . 1 . . . . 2 LYS N . 15848 1 15 . 1 1 3 3 LEU H H 1 8.22 0.02 . 1 . . . . 3 LEU H . 15848 1 16 . 1 1 3 3 LEU HA H 1 5.06 0.02 . 1 . . . . 3 LEU HA . 15848 1 17 . 1 1 3 3 LEU HB2 H 1 1.52 0.02 . 2 . . . . 3 LEU HB2 . 15848 1 18 . 1 1 3 3 LEU HB3 H 1 1.58 0.02 . 2 . . . . 3 LEU HB3 . 15848 1 19 . 1 1 3 3 LEU HD11 H 1 0.82 0.02 . 1 . . . . 3 LEU HD1 . 15848 1 20 . 1 1 3 3 LEU HD12 H 1 0.82 0.02 . 1 . . . . 3 LEU HD1 . 15848 1 21 . 1 1 3 3 LEU HD13 H 1 0.82 0.02 . 1 . . . . 3 LEU HD1 . 15848 1 22 . 1 1 3 3 LEU HD21 H 1 0.88 0.02 . 1 . . . . 3 LEU HD2 . 15848 1 23 . 1 1 3 3 LEU HD22 H 1 0.88 0.02 . 1 . . . . 3 LEU HD2 . 15848 1 24 . 1 1 3 3 LEU HD23 H 1 0.88 0.02 . 1 . . . . 3 LEU HD2 . 15848 1 25 . 1 1 3 3 LEU CA C 13 54.2 0.2 . 1 . . . . 3 LEU CA . 15848 1 26 . 1 1 3 3 LEU CB C 13 45.0 0.2 . 1 . . . . 3 LEU CB . 15848 1 27 . 1 1 3 3 LEU CD1 C 13 25.9 0.2 . 1 . . . . 3 LEU CD1 . 15848 1 28 . 1 1 3 3 LEU CD2 C 13 26.5 0.2 . 1 . . . . 3 LEU CD2 . 15848 1 29 . 1 1 3 3 LEU N N 15 125.7 0.2 . 1 . . . . 3 LEU N . 15848 1 30 . 1 1 4 4 THR H H 1 8.65 0.02 . 1 . . . . 4 THR H . 15848 1 31 . 1 1 4 4 THR HA H 1 4.76 0.02 . 1 . . . . 4 THR HA . 15848 1 32 . 1 1 4 4 THR HB H 1 3.96 0.02 . 1 . . . . 4 THR HB . 15848 1 33 . 1 1 4 4 THR HG21 H 1 1.19 0.02 . 1 . . . . 4 THR HG2 . 15848 1 34 . 1 1 4 4 THR HG22 H 1 1.19 0.02 . 1 . . . . 4 THR HG2 . 15848 1 35 . 1 1 4 4 THR HG23 H 1 1.19 0.02 . 1 . . . . 4 THR HG2 . 15848 1 36 . 1 1 4 4 THR CA C 13 61.0 0.2 . 1 . . . . 4 THR CA . 15848 1 37 . 1 1 4 4 THR CB C 13 71.7 0.2 . 1 . . . . 4 THR CB . 15848 1 38 . 1 1 4 4 THR CG2 C 13 22.0 0.2 . 1 . . . . 4 THR CG2 . 15848 1 39 . 1 1 4 4 THR N N 15 116.9 0.2 . 1 . . . . 4 THR N . 15848 1 40 . 1 1 5 5 ILE H H 1 9.07 0.02 . 1 . . . . 5 ILE H . 15848 1 41 . 1 1 5 5 ILE HA H 1 5.08 0.02 . 1 . . . . 5 ILE HA . 15848 1 42 . 1 1 5 5 ILE HB H 1 1.97 0.02 . 1 . . . . 5 ILE HB . 15848 1 43 . 1 1 5 5 ILE HD11 H 1 0.61 0.02 . 1 . . . . 5 ILE HD1 . 15848 1 44 . 1 1 5 5 ILE HD12 H 1 0.61 0.02 . 1 . . . . 5 ILE HD1 . 15848 1 45 . 1 1 5 5 ILE HD13 H 1 0.61 0.02 . 1 . . . . 5 ILE HD1 . 15848 1 46 . 1 1 5 5 ILE HG12 H 1 0.83 0.02 . 2 . . . . 5 ILE HG12 . 15848 1 47 . 1 1 5 5 ILE HG13 H 1 1.41 0.02 . 2 . . . . 5 ILE HG13 . 15848 1 48 . 1 1 5 5 ILE HG21 H 1 0.81 0.02 . 1 . . . . 5 ILE HG2 . 15848 1 49 . 1 1 5 5 ILE HG22 H 1 0.81 0.02 . 1 . . . . 5 ILE HG2 . 15848 1 50 . 1 1 5 5 ILE HG23 H 1 0.81 0.02 . 1 . . . . 5 ILE HG2 . 15848 1 51 . 1 1 5 5 ILE CA C 13 57.4 0.2 . 1 . . . . 5 ILE CA . 15848 1 52 . 1 1 5 5 ILE CB C 13 34.4 0.2 . 1 . . . . 5 ILE CB . 15848 1 53 . 1 1 5 5 ILE CD1 C 13 10.0 0.2 . 1 . . . . 5 ILE CD1 . 15848 1 54 . 1 1 5 5 ILE CG2 C 13 17.9 0.2 . 1 . . . . 5 ILE CG2 . 15848 1 55 . 1 1 5 5 ILE N N 15 125.5 0.2 . 1 . . . . 5 ILE N . 15848 1 56 . 1 1 6 6 ILE H H 1 9.09 0.02 . 1 . . . . 6 ILE H . 15848 1 57 . 1 1 6 6 ILE HA H 1 4.74 0.02 . 1 . . . . 6 ILE HA . 15848 1 58 . 1 1 6 6 ILE HB H 1 1.80 0.02 . 1 . . . . 6 ILE HB . 15848 1 59 . 1 1 6 6 ILE HD11 H 1 0.75 0.02 . 1 . . . . 6 ILE HD1 . 15848 1 60 . 1 1 6 6 ILE HD12 H 1 0.75 0.02 . 1 . . . . 6 ILE HD1 . 15848 1 61 . 1 1 6 6 ILE HD13 H 1 0.75 0.02 . 1 . . . . 6 ILE HD1 . 15848 1 62 . 1 1 6 6 ILE HG12 H 1 1.02 0.02 . 2 . . . . 6 ILE HG12 . 15848 1 63 . 1 1 6 6 ILE HG13 H 1 1.27 0.02 . 2 . . . . 6 ILE HG13 . 15848 1 64 . 1 1 6 6 ILE HG21 H 1 0.81 0.02 . 1 . . . . 6 ILE HG2 . 15848 1 65 . 1 1 6 6 ILE HG22 H 1 0.81 0.02 . 1 . . . . 6 ILE HG2 . 15848 1 66 . 1 1 6 6 ILE HG23 H 1 0.81 0.02 . 1 . . . . 6 ILE HG2 . 15848 1 67 . 1 1 6 6 ILE CA C 13 58.4 0.2 . 1 . . . . 6 ILE CA . 15848 1 68 . 1 1 6 6 ILE CB C 13 41.1 0.2 . 1 . . . . 6 ILE CB . 15848 1 69 . 1 1 6 6 ILE CD1 C 13 14.0 0.2 . 1 . . . . 6 ILE CD1 . 15848 1 70 . 1 1 6 6 ILE CG1 C 13 26.2 0.02 . 1 . . . . 6 ILE CG1 . 15848 1 71 . 1 1 6 6 ILE CG2 C 13 18.1 0.2 . 1 . . . . 6 ILE CG2 . 15848 1 72 . 1 1 6 6 ILE N N 15 123.4 0.2 . 1 . . . . 6 ILE N . 15848 1 73 . 1 1 7 7 ARG H H 1 8.50 0.02 . 1 . . . . 7 ARG H . 15848 1 74 . 1 1 7 7 ARG HA H 1 4.35 0.02 . 1 . . . . 7 ARG HA . 15848 1 75 . 1 1 7 7 ARG HB2 H 1 1.39 0.02 . 2 . . . . 7 ARG HB2 . 15848 1 76 . 1 1 7 7 ARG HB3 H 1 1.74 0.02 . 2 . . . . 7 ARG HB3 . 15848 1 77 . 1 1 7 7 ARG HD2 H 1 2.92 0.02 . 2 . . . . 7 ARG HD2 . 15848 1 78 . 1 1 7 7 ARG HD3 H 1 2.98 0.02 . 2 . . . . 7 ARG HD3 . 15848 1 79 . 1 1 7 7 ARG HG2 H 1 1.00 0.02 . 2 . . . . 7 ARG HG2 . 15848 1 80 . 1 1 7 7 ARG HG3 H 1 1.04 0.02 . 2 . . . . 7 ARG HG3 . 15848 1 81 . 1 1 7 7 ARG CA C 13 54.2 0.2 . 1 . . . . 7 ARG CA . 15848 1 82 . 1 1 7 7 ARG CB C 13 31.2 0.2 . 1 . . . . 7 ARG CB . 15848 1 83 . 1 1 7 7 ARG CG C 13 27.1 0.2 . 1 . . . . 7 ARG CG . 15848 1 84 . 1 1 7 7 ARG N N 15 124.4 0.2 . 1 . . . . 7 ARG N . 15848 1 85 . 1 1 8 8 LEU H H 1 8.47 0.02 . 1 . . . . 8 LEU H . 15848 1 86 . 1 1 8 8 LEU HA H 1 4.29 0.02 . 1 . . . . 8 LEU HA . 15848 1 87 . 1 1 8 8 LEU HB2 H 1 0.96 0.02 . 2 . . . . 8 LEU HB2 . 15848 1 88 . 1 1 8 8 LEU HB3 H 1 1.42 0.02 . 2 . . . . 8 LEU HB3 . 15848 1 89 . 1 1 8 8 LEU HD11 H 1 0.77 0.02 . 1 . . . . 8 LEU HD1 . 15848 1 90 . 1 1 8 8 LEU HD12 H 1 0.77 0.02 . 1 . . . . 8 LEU HD1 . 15848 1 91 . 1 1 8 8 LEU HD13 H 1 0.77 0.02 . 1 . . . . 8 LEU HD1 . 15848 1 92 . 1 1 8 8 LEU HD21 H 1 0.71 0.02 . 1 . . . . 8 LEU HD2 . 15848 1 93 . 1 1 8 8 LEU HD22 H 1 0.71 0.02 . 1 . . . . 8 LEU HD2 . 15848 1 94 . 1 1 8 8 LEU HD23 H 1 0.71 0.02 . 1 . . . . 8 LEU HD2 . 15848 1 95 . 1 1 8 8 LEU CA C 13 54.4 0.2 . 1 . . . . 8 LEU CA . 15848 1 96 . 1 1 8 8 LEU CB C 13 42.8 0.2 . 1 . . . . 8 LEU CB . 15848 1 97 . 1 1 8 8 LEU CD1 C 13 26.7 0.2 . 1 . . . . 8 LEU CD1 . 15848 1 98 . 1 1 8 8 LEU CD2 C 13 24.3 0.2 . 1 . . . . 8 LEU CD2 . 15848 1 99 . 1 1 8 8 LEU N N 15 128.9 0.2 . 1 . . . . 8 LEU N . 15848 1 100 . 1 1 9 9 GLU H H 1 8.60 0.02 . 1 . . . . 9 GLU H . 15848 1 101 . 1 1 9 9 GLU HA H 1 4.28 0.02 . 1 . . . . 9 GLU HA . 15848 1 102 . 1 1 9 9 GLU HB2 H 1 1.71 0.02 . 2 . . . . 9 GLU HB2 . 15848 1 103 . 1 1 9 9 GLU HB3 H 1 2.06 0.02 . 2 . . . . 9 GLU HB3 . 15848 1 104 . 1 1 9 9 GLU CA C 13 56.3 0.2 . 1 . . . . 9 GLU CA . 15848 1 105 . 1 1 9 9 GLU CB C 13 31.4 0.2 . 1 . . . . 9 GLU CB . 15848 1 106 . 1 1 9 9 GLU N N 15 121.9 0.2 . 1 . . . . 9 GLU N . 15848 1 107 . 1 1 10 10 LYS H H 1 7.56 0.02 . 1 . . . . 10 LYS H . 15848 1 108 . 1 1 10 10 LYS HA H 1 4.19 0.02 . 1 . . . . 10 LYS HA . 15848 1 109 . 1 1 10 10 LYS HB2 H 1 1.59 0.02 . 2 . . . . 10 LYS HB2 . 15848 1 110 . 1 1 10 10 LYS HB3 H 1 1.71 0.02 . 2 . . . . 10 LYS HB3 . 15848 1 111 . 1 1 10 10 LYS HG2 H 1 1.23 0.02 . 2 . . . . 10 LYS HG2 . 15848 1 112 . 1 1 10 10 LYS HG3 H 1 1.26 0.02 . 2 . . . . 10 LYS HG3 . 15848 1 113 . 1 1 10 10 LYS CA C 13 54.6 0.2 . 1 . . . . 10 LYS CA . 15848 1 114 . 1 1 10 10 LYS CB C 13 34.4 0.2 . 1 . . . . 10 LYS CB . 15848 1 115 . 1 1 10 10 LYS CG C 13 24.1 0.2 . 1 . . . . 10 LYS CG . 15848 1 116 . 1 1 10 10 LYS N N 15 118.5 0.2 . 1 . . . . 10 LYS N . 15848 1 117 . 1 1 11 11 PHE H H 1 8.65 0.02 . 1 . . . . 11 PHE H . 15848 1 118 . 1 1 11 11 PHE HA H 1 4.98 0.02 . 1 . . . . 11 PHE HA . 15848 1 119 . 1 1 11 11 PHE HB2 H 1 2.84 0.02 . 2 . . . . 11 PHE HB2 . 15848 1 120 . 1 1 11 11 PHE HB3 H 1 2.95 0.02 . 2 . . . . 11 PHE HB3 . 15848 1 121 . 1 1 11 11 PHE HD1 H 1 7.03 0.02 . 3 . . . . 11 PHE HD1 . 15848 1 122 . 1 1 11 11 PHE HE1 H 1 7.17 0.02 . 3 . . . . 11 PHE HE1 . 15848 1 123 . 1 1 11 11 PHE HZ H 1 7.07 0.02 . 1 . . . . 11 PHE HZ . 15848 1 124 . 1 1 11 11 PHE CA C 13 56.3 0.2 . 1 . . . . 11 PHE CA . 15848 1 125 . 1 1 11 11 PHE CB C 13 40.6 0.2 . 1 . . . . 11 PHE CB . 15848 1 126 . 1 1 11 11 PHE CD1 C 13 131.5 0.2 . 3 . . . . 11 PHE CD1 . 15848 1 127 . 1 1 11 11 PHE CE1 C 13 131.3 0.2 . 3 . . . . 11 PHE CE1 . 15848 1 128 . 1 1 11 11 PHE CZ C 13 129.5 0.2 . 1 . . . . 11 PHE CZ . 15848 1 129 . 1 1 11 11 PHE N N 15 120.3 0.2 . 1 . . . . 11 PHE N . 15848 1 130 . 1 1 12 12 SER H H 1 9.80 0.02 . 1 . . . . 12 SER H . 15848 1 131 . 1 1 12 12 SER HA H 1 4.63 0.02 . 1 . . . . 12 SER HA . 15848 1 132 . 1 1 12 12 SER HB2 H 1 3.99 0.02 . 2 . . . . 12 SER HB2 . 15848 1 133 . 1 1 12 12 SER HB3 H 1 4.38 0.02 . 2 . . . . 12 SER HB3 . 15848 1 134 . 1 1 12 12 SER CA C 13 56.7 0.2 . 1 . . . . 12 SER CA . 15848 1 135 . 1 1 12 12 SER CB C 13 65.3 0.2 . 1 . . . . 12 SER CB . 15848 1 136 . 1 1 12 12 SER N N 15 123.4 0.2 . 1 . . . . 12 SER N . 15848 1 137 . 1 1 13 13 ASP H H 1 8.96 0.02 . 1 . . . . 13 ASP H . 15848 1 138 . 1 1 13 13 ASP HA H 1 4.33 0.02 . 1 . . . . 13 ASP HA . 15848 1 139 . 1 1 13 13 ASP HB2 H 1 2.66 0.02 . 2 . . . . 13 ASP HB2 . 15848 1 140 . 1 1 13 13 ASP HB3 H 1 2.68 0.02 . 2 . . . . 13 ASP HB3 . 15848 1 141 . 1 1 13 13 ASP CA C 13 58.0 0.2 . 1 . . . . 13 ASP CA . 15848 1 142 . 1 1 13 13 ASP CB C 13 39.6 0.2 . 1 . . . . 13 ASP CB . 15848 1 143 . 1 1 13 13 ASP N N 15 120.8 0.2 . 1 . . . . 13 ASP N . 15848 1 144 . 1 1 14 14 GLN H H 1 8.42 0.02 . 1 . . . . 14 GLN H . 15848 1 145 . 1 1 14 14 GLN HA H 1 3.90 0.02 . 1 . . . . 14 GLN HA . 15848 1 146 . 1 1 14 14 GLN HB2 H 1 1.94 0.02 . 2 . . . . 14 GLN HB2 . 15848 1 147 . 1 1 14 14 GLN HB3 H 1 2.10 0.02 . 2 . . . . 14 GLN HB3 . 15848 1 148 . 1 1 14 14 GLN HG2 H 1 2.42 0.02 . 2 . . . . 14 GLN HG2 . 15848 1 149 . 1 1 14 14 GLN HG3 H 1 2.46 0.02 . 2 . . . . 14 GLN HG3 . 15848 1 150 . 1 1 14 14 GLN CA C 13 58.1 0.2 . 1 . . . . 14 GLN CA . 15848 1 151 . 1 1 14 14 GLN CB C 13 28.5 0.2 . 1 . . . . 14 GLN CB . 15848 1 152 . 1 1 14 14 GLN CG C 13 34.1 0.2 . 1 . . . . 14 GLN CG . 15848 1 153 . 1 1 14 14 GLN N N 15 119.1 0.2 . 1 . . . . 14 GLN N . 15848 1 154 . 1 1 15 15 ASP H H 1 8.07 0.02 . 1 . . . . 15 ASP H . 15848 1 155 . 1 1 15 15 ASP HA H 1 4.20 0.02 . 1 . . . . 15 ASP HA . 15848 1 156 . 1 1 15 15 ASP HB2 H 1 2.42 0.02 . 2 . . . . 15 ASP HB2 . 15848 1 157 . 1 1 15 15 ASP HB3 H 1 3.12 0.02 . 2 . . . . 15 ASP HB3 . 15848 1 158 . 1 1 15 15 ASP CA C 13 57.8 0.2 . 1 . . . . 15 ASP CA . 15848 1 159 . 1 1 15 15 ASP CB C 13 40.0 0.2 . 1 . . . . 15 ASP CB . 15848 1 160 . 1 1 15 15 ASP N N 15 120.4 0.2 . 1 . . . . 15 ASP N . 15848 1 161 . 1 1 16 16 ARG H H 1 8.01 0.02 . 1 . . . . 16 ARG H . 15848 1 162 . 1 1 16 16 ARG HA H 1 3.79 0.02 . 1 . . . . 16 ARG HA . 15848 1 163 . 1 1 16 16 ARG HB2 H 1 1.44 0.02 . 2 . . . . 16 ARG HB2 . 15848 1 164 . 1 1 16 16 ARG HB3 H 1 1.87 0.02 . 2 . . . . 16 ARG HB3 . 15848 1 165 . 1 1 16 16 ARG CA C 13 60.6 0.2 . 1 . . . . 16 ARG CA . 15848 1 166 . 1 1 16 16 ARG CB C 13 29.6 0.2 . 1 . . . . 16 ARG CB . 15848 1 167 . 1 1 16 16 ARG N N 15 117.3 0.2 . 1 . . . . 16 ARG N . 15848 1 168 . 1 1 17 17 ILE H H 1 7.52 0.02 . 1 . . . . 17 ILE H . 15848 1 169 . 1 1 17 17 ILE HA H 1 3.64 0.02 . 1 . . . . 17 ILE HA . 15848 1 170 . 1 1 17 17 ILE HB H 1 1.97 0.02 . 1 . . . . 17 ILE HB . 15848 1 171 . 1 1 17 17 ILE HD11 H 1 0.77 0.02 . 1 . . . . 17 ILE HD1 . 15848 1 172 . 1 1 17 17 ILE HD12 H 1 0.77 0.02 . 1 . . . . 17 ILE HD1 . 15848 1 173 . 1 1 17 17 ILE HD13 H 1 0.77 0.02 . 1 . . . . 17 ILE HD1 . 15848 1 174 . 1 1 17 17 ILE HG12 H 1 1.11 0.02 . 2 . . . . 17 ILE HG12 . 15848 1 175 . 1 1 17 17 ILE HG13 H 1 1.66 0.02 . 2 . . . . 17 ILE HG13 . 15848 1 176 . 1 1 17 17 ILE HG21 H 1 0.86 0.02 . 1 . . . . 17 ILE HG2 . 15848 1 177 . 1 1 17 17 ILE HG22 H 1 0.86 0.02 . 1 . . . . 17 ILE HG2 . 15848 1 178 . 1 1 17 17 ILE HG23 H 1 0.86 0.02 . 1 . . . . 17 ILE HG2 . 15848 1 179 . 1 1 17 17 ILE CA C 13 64.6 0.2 . 1 . . . . 17 ILE CA . 15848 1 180 . 1 1 17 17 ILE CB C 13 37.9 0.2 . 1 . . . . 17 ILE CB . 15848 1 181 . 1 1 17 17 ILE CD1 C 13 12.8 0.2 . 1 . . . . 17 ILE CD1 . 15848 1 182 . 1 1 17 17 ILE CG1 C 13 29.1 0.2 . 1 . . . . 17 ILE CG1 . 15848 1 183 . 1 1 17 17 ILE CG2 C 13 16.9 0.2 . 1 . . . . 17 ILE CG2 . 15848 1 184 . 1 1 17 17 ILE N N 15 120.9 0.2 . 1 . . . . 17 ILE N . 15848 1 185 . 1 1 18 18 ASP H H 1 8.52 0.02 . 1 . . . . 18 ASP H . 15848 1 186 . 1 1 18 18 ASP HA H 1 4.33 0.02 . 1 . . . . 18 ASP HA . 15848 1 187 . 1 1 18 18 ASP HB2 H 1 2.72 0.02 . 2 . . . . 18 ASP HB2 . 15848 1 188 . 1 1 18 18 ASP HB3 H 1 2.76 0.02 . 2 . . . . 18 ASP HB3 . 15848 1 189 . 1 1 18 18 ASP CA C 13 57.7 0.2 . 1 . . . . 18 ASP CA . 15848 1 190 . 1 1 18 18 ASP CB C 13 41.1 0.2 . 1 . . . . 18 ASP CB . 15848 1 191 . 1 1 18 18 ASP N N 15 121.8 0.2 . 1 . . . . 18 ASP N . 15848 1 192 . 1 1 19 19 LEU H H 1 8.91 0.02 . 1 . . . . 19 LEU H . 15848 1 193 . 1 1 19 19 LEU HA H 1 3.65 0.02 . 1 . . . . 19 LEU HA . 15848 1 194 . 1 1 19 19 LEU HB2 H 1 1.17 0.02 . 2 . . . . 19 LEU HB2 . 15848 1 195 . 1 1 19 19 LEU HB3 H 1 1.75 0.02 . 2 . . . . 19 LEU HB3 . 15848 1 196 . 1 1 19 19 LEU HD11 H 1 0.52 0.02 . 1 . . . . 19 LEU HD1 . 15848 1 197 . 1 1 19 19 LEU HD12 H 1 0.52 0.02 . 1 . . . . 19 LEU HD1 . 15848 1 198 . 1 1 19 19 LEU HD13 H 1 0.52 0.02 . 1 . . . . 19 LEU HD1 . 15848 1 199 . 1 1 19 19 LEU HD21 H 1 0.01 0.02 . 1 . . . . 19 LEU HD2 . 15848 1 200 . 1 1 19 19 LEU HD22 H 1 0.01 0.02 . 1 . . . . 19 LEU HD2 . 15848 1 201 . 1 1 19 19 LEU HD23 H 1 0.01 0.02 . 1 . . . . 19 LEU HD2 . 15848 1 202 . 1 1 19 19 LEU HG H 1 1.57 0.02 . 1 . . . . 19 LEU HG . 15848 1 203 . 1 1 19 19 LEU CA C 13 57.9 0.2 . 1 . . . . 19 LEU CA . 15848 1 204 . 1 1 19 19 LEU CB C 13 41.0 0.2 . 1 . . . . 19 LEU CB . 15848 1 205 . 1 1 19 19 LEU CD1 C 13 25.7 0.2 . 1 . . . . 19 LEU CD1 . 15848 1 206 . 1 1 19 19 LEU CD2 C 13 21.6 0.2 . 1 . . . . 19 LEU CD2 . 15848 1 207 . 1 1 19 19 LEU CG C 13 26.9 0.2 . 1 . . . . 19 LEU CG . 15848 1 208 . 1 1 19 19 LEU N N 15 120.4 0.2 . 1 . . . . 19 LEU N . 15848 1 209 . 1 1 20 20 GLN H H 1 7.61 0.02 . 1 . . . . 20 GLN H . 15848 1 210 . 1 1 20 20 GLN HA H 1 4.15 0.02 . 1 . . . . 20 GLN HA . 15848 1 211 . 1 1 20 20 GLN HB2 H 1 2.08 0.02 . 2 . . . . 20 GLN HB2 . 15848 1 212 . 1 1 20 20 GLN HB3 H 1 2.13 0.02 . 2 . . . . 20 GLN HB3 . 15848 1 213 . 1 1 20 20 GLN HG2 H 1 2.22 0.02 . 2 . . . . 20 GLN HG2 . 15848 1 214 . 1 1 20 20 GLN HG3 H 1 2.39 0.02 . 2 . . . . 20 GLN HG3 . 15848 1 215 . 1 1 20 20 GLN CA C 13 57.9 0.2 . 1 . . . . 20 GLN CA . 15848 1 216 . 1 1 20 20 GLN CB C 13 28.6 0.2 . 1 . . . . 20 GLN CB . 15848 1 217 . 1 1 20 20 GLN CG C 13 34.4 0.2 . 1 . . . . 20 GLN CG . 15848 1 218 . 1 1 20 20 GLN N N 15 119.3 0.2 . 1 . . . . 20 GLN N . 15848 1 219 . 1 1 21 21 LYS H H 1 7.20 0.02 . 1 . . . . 21 LYS H . 15848 1 220 . 1 1 21 21 LYS HA H 1 4.15 0.02 . 1 . . . . 21 LYS HA . 15848 1 221 . 1 1 21 21 LYS HB2 H 1 1.76 0.02 . 2 . . . . 21 LYS HB2 . 15848 1 222 . 1 1 21 21 LYS HB3 H 1 1.97 0.02 . 2 . . . . 21 LYS HB3 . 15848 1 223 . 1 1 21 21 LYS HE2 H 1 2.93 0.02 . 2 . . . . 21 LYS HE2 . 15848 1 224 . 1 1 21 21 LYS HE3 H 1 2.95 0.02 . 2 . . . . 21 LYS HE3 . 15848 1 225 . 1 1 21 21 LYS HG2 H 1 1.48 0.02 . 2 . . . . 21 LYS HG2 . 15848 1 226 . 1 1 21 21 LYS HG3 H 1 1.63 0.02 . 2 . . . . 21 LYS HG3 . 15848 1 227 . 1 1 21 21 LYS CA C 13 57.4 0.2 . 1 . . . . 21 LYS CA . 15848 1 228 . 1 1 21 21 LYS CB C 13 32.2 0.2 . 1 . . . . 21 LYS CB . 15848 1 229 . 1 1 21 21 LYS CE C 13 42.3 0.2 . 1 . . . . 21 LYS CE . 15848 1 230 . 1 1 21 21 LYS CG C 13 25.2 0.2 . 1 . . . . 21 LYS CG . 15848 1 231 . 1 1 21 21 LYS N N 15 116.0 0.2 . 1 . . . . 21 LYS N . 15848 1 232 . 1 1 22 22 ILE H H 1 7.55 0.02 . 1 . . . . 22 ILE H . 15848 1 233 . 1 1 22 22 ILE HA H 1 3.18 0.02 . 1 . . . . 22 ILE HA . 15848 1 234 . 1 1 22 22 ILE HB H 1 1.02 0.02 . 1 . . . . 22 ILE HB . 15848 1 235 . 1 1 22 22 ILE HD11 H 1 0.18 0.02 . 1 . . . . 22 ILE HD1 . 15848 1 236 . 1 1 22 22 ILE HD12 H 1 0.18 0.02 . 1 . . . . 22 ILE HD1 . 15848 1 237 . 1 1 22 22 ILE HD13 H 1 0.18 0.02 . 1 . . . . 22 ILE HD1 . 15848 1 238 . 1 1 22 22 ILE HG12 H 1 0.29 0.02 . 2 . . . . 22 ILE HG12 . 15848 1 239 . 1 1 22 22 ILE HG13 H 1 1.47 0.02 . 2 . . . . 22 ILE HG13 . 15848 1 240 . 1 1 22 22 ILE HG21 H 1 0.16 0.02 . 1 . . . . 22 ILE HG2 . 15848 1 241 . 1 1 22 22 ILE HG22 H 1 0.16 0.02 . 1 . . . . 22 ILE HG2 . 15848 1 242 . 1 1 22 22 ILE HG23 H 1 0.16 0.02 . 1 . . . . 22 ILE HG2 . 15848 1 243 . 1 1 22 22 ILE CA C 13 65.0 0.2 . 1 . . . . 22 ILE CA . 15848 1 244 . 1 1 22 22 ILE CB C 13 39.4 0.2 . 1 . . . . 22 ILE CB . 15848 1 245 . 1 1 22 22 ILE CD1 C 13 14.5 0.2 . 1 . . . . 22 ILE CD1 . 15848 1 246 . 1 1 22 22 ILE CG1 C 13 30.4 0.2 . 1 . . . . 22 ILE CG1 . 15848 1 247 . 1 1 22 22 ILE CG2 C 13 17.1 0.2 . 1 . . . . 22 ILE CG2 . 15848 1 248 . 1 1 22 22 ILE N N 15 120.0 0.2 . 1 . . . . 22 ILE N . 15848 1 249 . 1 1 23 23 TRP H H 1 8.36 0.02 . 1 . . . . 23 TRP H . 15848 1 250 . 1 1 23 23 TRP HA H 1 5.34 0.02 . 1 . . . . 23 TRP HA . 15848 1 251 . 1 1 23 23 TRP HB2 H 1 2.77 0.02 . 2 . . . . 23 TRP HB2 . 15848 1 252 . 1 1 23 23 TRP HB3 H 1 3.50 0.02 . 2 . . . . 23 TRP HB3 . 15848 1 253 . 1 1 23 23 TRP HD1 H 1 7.02 0.02 . 1 . . . . 23 TRP HD1 . 15848 1 254 . 1 1 23 23 TRP HE1 H 1 10.55 0.02 . 1 . . . . 23 TRP HE1 . 15848 1 255 . 1 1 23 23 TRP HE3 H 1 7.34 0.02 . 1 . . . . 23 TRP HE3 . 15848 1 256 . 1 1 23 23 TRP HH2 H 1 6.91 0.02 . 1 . . . . 23 TRP HH2 . 15848 1 257 . 1 1 23 23 TRP HZ2 H 1 7.14 0.02 . 1 . . . . 23 TRP HZ2 . 15848 1 258 . 1 1 23 23 TRP HZ3 H 1 6.78 0.02 . 1 . . . . 23 TRP HZ3 . 15848 1 259 . 1 1 23 23 TRP CA C 13 51.6 0.2 . 1 . . . . 23 TRP CA . 15848 1 260 . 1 1 23 23 TRP CB C 13 29.1 0.2 . 1 . . . . 23 TRP CB . 15848 1 261 . 1 1 23 23 TRP CD1 C 13 124.4 0.2 . 1 . . . . 23 TRP CD1 . 15848 1 262 . 1 1 23 23 TRP CE3 C 13 120.7 0.2 . 1 . . . . 23 TRP CE3 . 15848 1 263 . 1 1 23 23 TRP CH2 C 13 123.7 0.2 . 1 . . . . 23 TRP CH2 . 15848 1 264 . 1 1 23 23 TRP CZ2 C 13 114.4 0.2 . 1 . . . . 23 TRP CZ2 . 15848 1 265 . 1 1 23 23 TRP CZ3 C 13 120.6 0.2 . 1 . . . . 23 TRP CZ3 . 15848 1 266 . 1 1 23 23 TRP N N 15 118.5 0.2 . 1 . . . . 23 TRP N . 15848 1 267 . 1 1 23 23 TRP NE1 N 15 128.7 0.2 . 1 . . . . 23 TRP NE1 . 15848 1 268 . 1 1 24 24 PRO HA H 1 4.59 0.02 . 1 . . . . 24 PRO HA . 15848 1 269 . 1 1 24 24 PRO HB2 H 1 1.89 0.02 . 2 . . . . 24 PRO HB2 . 15848 1 270 . 1 1 24 24 PRO HB3 H 1 2.38 0.02 . 2 . . . . 24 PRO HB3 . 15848 1 271 . 1 1 24 24 PRO HD2 H 1 3.55 0.02 . 2 . . . . 24 PRO HD2 . 15848 1 272 . 1 1 24 24 PRO HD3 H 1 3.76 0.02 . 2 . . . . 24 PRO HD3 . 15848 1 273 . 1 1 24 24 PRO HG2 H 1 1.95 0.02 . 2 . . . . 24 PRO HG2 . 15848 1 274 . 1 1 24 24 PRO HG3 H 1 1.98 0.02 . 2 . . . . 24 PRO HG3 . 15848 1 275 . 1 1 24 24 PRO CA C 13 64.5 0.2 . 1 . . . . 24 PRO CA . 15848 1 276 . 1 1 24 24 PRO CB C 13 31.9 0.2 . 1 . . . . 24 PRO CB . 15848 1 277 . 1 1 24 24 PRO CD C 13 50.2 0.2 . 1 . . . . 24 PRO CD . 15848 1 278 . 1 1 24 24 PRO CG C 13 27.2 0.2 . 1 . . . . 24 PRO CG . 15848 1 279 . 1 1 25 25 GLU H H 1 8.93 0.02 . 1 . . . . 25 GLU H . 15848 1 280 . 1 1 25 25 GLU HA H 1 4.28 0.02 . 1 . . . . 25 GLU HA . 15848 1 281 . 1 1 25 25 GLU HB2 H 1 1.80 0.02 . 2 . . . . 25 GLU HB2 . 15848 1 282 . 1 1 25 25 GLU HB3 H 1 2.05 0.02 . 2 . . . . 25 GLU HB3 . 15848 1 283 . 1 1 25 25 GLU HG2 H 1 1.98 0.02 . 2 . . . . 25 GLU HG2 . 15848 1 284 . 1 1 25 25 GLU HG3 H 1 2.14 0.02 . 2 . . . . 25 GLU HG3 . 15848 1 285 . 1 1 25 25 GLU CA C 13 56.0 0.2 . 1 . . . . 25 GLU CA . 15848 1 286 . 1 1 25 25 GLU CB C 13 28.0 0.2 . 1 . . . . 25 GLU CB . 15848 1 287 . 1 1 25 25 GLU CG C 13 35.7 0.2 . 1 . . . . 25 GLU CG . 15848 1 288 . 1 1 25 25 GLU N N 15 115.2 0.2 . 1 . . . . 25 GLU N . 15848 1 289 . 1 1 26 26 TYR H H 1 7.75 0.02 . 1 . . . . 26 TYR H . 15848 1 290 . 1 1 26 26 TYR HA H 1 4.67 0.02 . 1 . . . . 26 TYR HA . 15848 1 291 . 1 1 26 26 TYR HB2 H 1 3.04 0.02 . 2 . . . . 26 TYR HB2 . 15848 1 292 . 1 1 26 26 TYR HB3 H 1 3.23 0.02 . 2 . . . . 26 TYR HB3 . 15848 1 293 . 1 1 26 26 TYR HD1 H 1 6.89 0.02 . 3 . . . . 26 TYR HD1 . 15848 1 294 . 1 1 26 26 TYR HE1 H 1 6.29 0.02 . 3 . . . . 26 TYR HE1 . 15848 1 295 . 1 1 26 26 TYR CA C 13 56.5 0.2 . 1 . . . . 26 TYR CA . 15848 1 296 . 1 1 26 26 TYR CB C 13 38.6 0.2 . 1 . . . . 26 TYR CB . 15848 1 297 . 1 1 26 26 TYR CD1 C 13 132.9 0.2 . 3 . . . . 26 TYR CD1 . 15848 1 298 . 1 1 26 26 TYR CE1 C 13 117.4 0.2 . 3 . . . . 26 TYR CE1 . 15848 1 299 . 1 1 26 26 TYR N N 15 120.6 0.2 . 1 . . . . 26 TYR N . 15848 1 300 . 1 1 27 27 SER H H 1 8.25 0.02 . 1 . . . . 27 SER H . 15848 1 301 . 1 1 27 27 SER HA H 1 4.78 0.02 . 1 . . . . 27 SER HA . 15848 1 302 . 1 1 27 27 SER HB2 H 1 3.75 0.02 . 2 . . . . 27 SER HB2 . 15848 1 303 . 1 1 27 27 SER HB3 H 1 3.95 0.02 . 2 . . . . 27 SER HB3 . 15848 1 304 . 1 1 27 27 SER CA C 13 55.3 0.2 . 1 . . . . 27 SER CA . 15848 1 305 . 1 1 27 27 SER CB C 13 63.7 0.2 . 1 . . . . 27 SER CB . 15848 1 306 . 1 1 27 27 SER N N 15 119.8 0.2 . 1 . . . . 27 SER N . 15848 1 307 . 1 1 28 28 PRO HA H 1 4.17 0.02 . 1 . . . . 28 PRO HA . 15848 1 308 . 1 1 28 28 PRO HB2 H 1 1.91 0.02 . 2 . . . . 28 PRO HB2 . 15848 1 309 . 1 1 28 28 PRO HB3 H 1 2.26 0.02 . 2 . . . . 28 PRO HB3 . 15848 1 310 . 1 1 28 28 PRO HD2 H 1 3.80 0.02 . 2 . . . . 28 PRO HD2 . 15848 1 311 . 1 1 28 28 PRO HD3 H 1 3.82 0.02 . 2 . . . . 28 PRO HD3 . 15848 1 312 . 1 1 28 28 PRO HG2 H 1 1.97 0.02 . 2 . . . . 28 PRO HG2 . 15848 1 313 . 1 1 28 28 PRO HG3 H 1 2.08 0.02 . 2 . . . . 28 PRO HG3 . 15848 1 314 . 1 1 28 28 PRO CA C 13 65.1 0.2 . 1 . . . . 28 PRO CA . 15848 1 315 . 1 1 28 28 PRO CB C 13 31.6 0.2 . 1 . . . . 28 PRO CB . 15848 1 316 . 1 1 28 28 PRO CD C 13 50.8 0.2 . 1 . . . . 28 PRO CD . 15848 1 317 . 1 1 28 28 PRO CG C 13 27.6 0.2 . 1 . . . . 28 PRO CG . 15848 1 318 . 1 1 29 29 SER H H 1 7.96 0.02 . 1 . . . . 29 SER H . 15848 1 319 . 1 1 29 29 SER HA H 1 4.20 0.02 . 1 . . . . 29 SER HA . 15848 1 320 . 1 1 29 29 SER HB2 H 1 3.82 0.02 . 2 . . . . 29 SER HB2 . 15848 1 321 . 1 1 29 29 SER CA C 13 60.2 0.2 . 1 . . . . 29 SER CA . 15848 1 322 . 1 1 29 29 SER CB C 13 62.4 0.2 . 1 . . . . 29 SER CB . 15848 1 323 . 1 1 29 29 SER N N 15 112.0 0.2 . 1 . . . . 29 SER N . 15848 1 324 . 1 1 30 30 SER H H 1 8.01 0.02 . 1 . . . . 30 SER H . 15848 1 325 . 1 1 30 30 SER HA H 1 4.26 0.02 . 1 . . . . 30 SER HA . 15848 1 326 . 1 1 30 30 SER HB2 H 1 3.78 0.02 . 2 . . . . 30 SER HB2 . 15848 1 327 . 1 1 30 30 SER CA C 13 59.8 0.2 . 1 . . . . 30 SER CA . 15848 1 328 . 1 1 30 30 SER CB C 13 63.5 0.2 . 1 . . . . 30 SER CB . 15848 1 329 . 1 1 30 30 SER N N 15 117.5 0.2 . 1 . . . . 30 SER N . 15848 1 330 . 1 1 31 31 LEU H H 1 7.17 0.02 . 1 . . . . 31 LEU H . 15848 1 331 . 1 1 31 31 LEU HA H 1 4.11 0.02 . 1 . . . . 31 LEU HA . 15848 1 332 . 1 1 31 31 LEU HB2 H 1 1.04 0.02 . 2 . . . . 31 LEU HB2 . 15848 1 333 . 1 1 31 31 LEU HB3 H 1 1.52 0.02 . 2 . . . . 31 LEU HB3 . 15848 1 334 . 1 1 31 31 LEU HD11 H 1 0.68 0.02 . 1 . . . . 31 LEU HD1 . 15848 1 335 . 1 1 31 31 LEU HD12 H 1 0.68 0.02 . 1 . . . . 31 LEU HD1 . 15848 1 336 . 1 1 31 31 LEU HD13 H 1 0.68 0.02 . 1 . . . . 31 LEU HD1 . 15848 1 337 . 1 1 31 31 LEU HD21 H 1 0.39 0.02 . 1 . . . . 31 LEU HD2 . 15848 1 338 . 1 1 31 31 LEU HD22 H 1 0.39 0.02 . 1 . . . . 31 LEU HD2 . 15848 1 339 . 1 1 31 31 LEU HD23 H 1 0.39 0.02 . 1 . . . . 31 LEU HD2 . 15848 1 340 . 1 1 31 31 LEU HG H 1 1.43 0.02 . 1 . . . . 31 LEU HG . 15848 1 341 . 1 1 31 31 LEU CA C 13 54.1 0.2 . 1 . . . . 31 LEU CA . 15848 1 342 . 1 1 31 31 LEU CB C 13 40.1 0.2 . 1 . . . . 31 LEU CB . 15848 1 343 . 1 1 31 31 LEU CD1 C 13 25.3 0.2 . 1 . . . . 31 LEU CD1 . 15848 1 344 . 1 1 31 31 LEU CD2 C 13 22.4 0.2 . 1 . . . . 31 LEU CD2 . 15848 1 345 . 1 1 31 31 LEU CG C 13 26.5 0.2 . 1 . . . . 31 LEU CG . 15848 1 346 . 1 1 31 31 LEU N N 15 120.6 0.2 . 1 . . . . 31 LEU N . 15848 1 347 . 1 1 32 32 GLN H H 1 7.52 0.02 . 1 . . . . 32 GLN H . 15848 1 348 . 1 1 32 32 GLN HA H 1 4.40 0.02 . 1 . . . . 32 GLN HA . 15848 1 349 . 1 1 32 32 GLN HB2 H 1 1.89 0.02 . 2 . . . . 32 GLN HB2 . 15848 1 350 . 1 1 32 32 GLN HB3 H 1 1.94 0.02 . 2 . . . . 32 GLN HB3 . 15848 1 351 . 1 1 32 32 GLN HG2 H 1 2.19 0.02 . 2 . . . . 32 GLN HG2 . 15848 1 352 . 1 1 32 32 GLN HG3 H 1 2.28 0.02 . 2 . . . . 32 GLN HG3 . 15848 1 353 . 1 1 32 32 GLN CA C 13 55.6 0.2 . 1 . . . . 32 GLN CA . 15848 1 354 . 1 1 32 32 GLN CB C 13 29.0 0.2 . 1 . . . . 32 GLN CB . 15848 1 355 . 1 1 32 32 GLN CG C 13 33.4 0.2 . 1 . . . . 32 GLN CG . 15848 1 356 . 1 1 32 32 GLN N N 15 121.5 0.2 . 1 . . . . 32 GLN N . 15848 1 357 . 1 1 33 33 VAL H H 1 8.30 0.02 . 1 . . . . 33 VAL H . 15848 1 358 . 1 1 33 33 VAL HA H 1 4.99 0.02 . 1 . . . . 33 VAL HA . 15848 1 359 . 1 1 33 33 VAL HB H 1 2.77 0.02 . 1 . . . . 33 VAL HB . 15848 1 360 . 1 1 33 33 VAL HG11 H 1 1.08 0.02 . 1 . . . . 33 VAL HG1 . 15848 1 361 . 1 1 33 33 VAL HG12 H 1 1.08 0.02 . 1 . . . . 33 VAL HG1 . 15848 1 362 . 1 1 33 33 VAL HG13 H 1 1.08 0.02 . 1 . . . . 33 VAL HG1 . 15848 1 363 . 1 1 33 33 VAL HG21 H 1 1.01 0.02 . 1 . . . . 33 VAL HG2 . 15848 1 364 . 1 1 33 33 VAL HG22 H 1 1.01 0.02 . 1 . . . . 33 VAL HG2 . 15848 1 365 . 1 1 33 33 VAL HG23 H 1 1.01 0.02 . 1 . . . . 33 VAL HG2 . 15848 1 366 . 1 1 33 33 VAL CA C 13 59.6 0.2 . 1 . . . . 33 VAL CA . 15848 1 367 . 1 1 33 33 VAL CB C 13 35.2 0.2 . 1 . . . . 33 VAL CB . 15848 1 368 . 1 1 33 33 VAL CG1 C 13 22.8 0.2 . 1 . . . . 33 VAL CG1 . 15848 1 369 . 1 1 33 33 VAL CG2 C 13 18.1 0.2 . 1 . . . . 33 VAL CG2 . 15848 1 370 . 1 1 33 33 VAL N N 15 118.7 0.2 . 1 . . . . 33 VAL N . 15848 1 371 . 1 1 34 34 ASP H H 1 9.43 0.02 . 1 . . . . 34 ASP H . 15848 1 372 . 1 1 34 34 ASP HA H 1 4.69 0.02 . 1 . . . . 34 ASP HA . 15848 1 373 . 1 1 34 34 ASP HB2 H 1 3.13 0.02 . 2 . . . . 34 ASP HB2 . 15848 1 374 . 1 1 34 34 ASP HB3 H 1 3.29 0.02 . 2 . . . . 34 ASP HB3 . 15848 1 375 . 1 1 34 34 ASP CA C 13 53.9 0.2 . 1 . . . . 34 ASP CA . 15848 1 376 . 1 1 34 34 ASP CB C 13 40.2 0.2 . 1 . . . . 34 ASP CB . 15848 1 377 . 1 1 34 34 ASP N N 15 120.2 0.2 . 1 . . . . 34 ASP N . 15848 1 378 . 1 1 35 35 ASP H H 1 8.71 0.02 . 1 . . . . 35 ASP H . 15848 1 379 . 1 1 35 35 ASP HA H 1 4.35 0.02 . 1 . . . . 35 ASP HA . 15848 1 380 . 1 1 35 35 ASP HB2 H 1 1.81 0.02 . 2 . . . . 35 ASP HB2 . 15848 1 381 . 1 1 35 35 ASP HB3 H 1 2.65 0.02 . 2 . . . . 35 ASP HB3 . 15848 1 382 . 1 1 35 35 ASP CA C 13 58.5 0.2 . 1 . . . . 35 ASP CA . 15848 1 383 . 1 1 35 35 ASP CB C 13 40.5 0.2 . 1 . . . . 35 ASP CB . 15848 1 384 . 1 1 35 35 ASP N N 15 117.8 0.2 . 1 . . . . 35 ASP N . 15848 1 385 . 1 1 36 36 ASN H H 1 8.07 0.02 . 1 . . . . 36 ASN H . 15848 1 386 . 1 1 36 36 ASN HA H 1 5.05 0.02 . 1 . . . . 36 ASN HA . 15848 1 387 . 1 1 36 36 ASN HB2 H 1 2.57 0.02 . 2 . . . . 36 ASN HB2 . 15848 1 388 . 1 1 36 36 ASN HB3 H 1 3.20 0.02 . 2 . . . . 36 ASN HB3 . 15848 1 389 . 1 1 36 36 ASN CA C 13 53.0 0.2 . 1 . . . . 36 ASN CA . 15848 1 390 . 1 1 36 36 ASN CB C 13 39.8 0.2 . 1 . . . . 36 ASN CB . 15848 1 391 . 1 1 36 36 ASN N N 15 112.6 0.2 . 1 . . . . 36 ASN N . 15848 1 392 . 1 1 37 37 HIS H H 1 7.83 0.02 . 1 . . . . 37 HIS H . 15848 1 393 . 1 1 37 37 HIS HA H 1 5.40 0.02 . 1 . . . . 37 HIS HA . 15848 1 394 . 1 1 37 37 HIS HB2 H 1 3.12 0.02 . 2 . . . . 37 HIS HB2 . 15848 1 395 . 1 1 37 37 HIS HB3 H 1 3.27 0.02 . 2 . . . . 37 HIS HB3 . 15848 1 396 . 1 1 37 37 HIS HD2 H 1 7.45 0.02 . 1 . . . . 37 HIS HD2 . 15848 1 397 . 1 1 37 37 HIS CA C 13 56.3 0.2 . 1 . . . . 37 HIS CA . 15848 1 398 . 1 1 37 37 HIS CB C 13 28.0 0.2 . 1 . . . . 37 HIS CB . 15848 1 399 . 1 1 37 37 HIS CD2 C 13 120.0 0.2 . 1 . . . . 37 HIS CD2 . 15848 1 400 . 1 1 37 37 HIS N N 15 121.1 0.2 . 1 . . . . 37 HIS N . 15848 1 401 . 1 1 38 38 ARG H H 1 9.43 0.02 . 1 . . . . 38 ARG H . 15848 1 402 . 1 1 38 38 ARG HA H 1 5.16 0.02 . 1 . . . . 38 ARG HA . 15848 1 403 . 1 1 38 38 ARG HB2 H 1 1.68 0.02 . 2 . . . . 38 ARG HB2 . 15848 1 404 . 1 1 38 38 ARG HB3 H 1 1.75 0.02 . 2 . . . . 38 ARG HB3 . 15848 1 405 . 1 1 38 38 ARG HG2 H 1 1.64 0.02 . 2 . . . . 38 ARG HG2 . 15848 1 406 . 1 1 38 38 ARG HG3 H 1 1.71 0.02 . 2 . . . . 38 ARG HG3 . 15848 1 407 . 1 1 38 38 ARG CA C 13 53.9 0.2 . 1 . . . . 38 ARG CA . 15848 1 408 . 1 1 38 38 ARG CB C 13 36.3 0.2 . 1 . . . . 38 ARG CB . 15848 1 409 . 1 1 38 38 ARG CG C 13 27.0 0.2 . 1 . . . . 38 ARG CG . 15848 1 410 . 1 1 38 38 ARG N N 15 118.9 0.2 . 1 . . . . 38 ARG N . 15848 1 411 . 1 1 39 39 ILE H H 1 8.84 0.02 . 1 . . . . 39 ILE H . 15848 1 412 . 1 1 39 39 ILE HA H 1 5.08 0.02 . 1 . . . . 39 ILE HA . 15848 1 413 . 1 1 39 39 ILE HB H 1 1.88 0.02 . 1 . . . . 39 ILE HB . 15848 1 414 . 1 1 39 39 ILE HD11 H 1 1.15 0.02 . 1 . . . . 39 ILE HD1 . 15848 1 415 . 1 1 39 39 ILE HD12 H 1 1.15 0.02 . 1 . . . . 39 ILE HD1 . 15848 1 416 . 1 1 39 39 ILE HD13 H 1 1.15 0.02 . 1 . . . . 39 ILE HD1 . 15848 1 417 . 1 1 39 39 ILE HG12 H 1 1.29 0.02 . 2 . . . . 39 ILE HG12 . 15848 1 418 . 1 1 39 39 ILE HG13 H 1 1.86 0.02 . 2 . . . . 39 ILE HG13 . 15848 1 419 . 1 1 39 39 ILE HG21 H 1 1.08 0.02 . 1 . . . . 39 ILE HG2 . 15848 1 420 . 1 1 39 39 ILE HG22 H 1 1.08 0.02 . 1 . . . . 39 ILE HG2 . 15848 1 421 . 1 1 39 39 ILE HG23 H 1 1.08 0.02 . 1 . . . . 39 ILE HG2 . 15848 1 422 . 1 1 39 39 ILE CA C 13 61.3 0.2 . 1 . . . . 39 ILE CA . 15848 1 423 . 1 1 39 39 ILE CB C 13 41.6 0.2 . 1 . . . . 39 ILE CB . 15848 1 424 . 1 1 39 39 ILE CD1 C 13 14.3 0.2 . 1 . . . . 39 ILE CD1 . 15848 1 425 . 1 1 39 39 ILE CG1 C 13 28.8 0.2 . 1 . . . . 39 ILE CG1 . 15848 1 426 . 1 1 39 39 ILE CG2 C 13 17.7 0.2 . 1 . . . . 39 ILE CG2 . 15848 1 427 . 1 1 39 39 ILE N N 15 122.2 0.2 . 1 . . . . 39 ILE N . 15848 1 428 . 1 1 40 40 TYR H H 1 8.58 0.02 . 1 . . . . 40 TYR H . 15848 1 429 . 1 1 40 40 TYR HA H 1 5.59 0.02 . 1 . . . . 40 TYR HA . 15848 1 430 . 1 1 40 40 TYR HB2 H 1 2.38 0.02 . 2 . . . . 40 TYR HB2 . 15848 1 431 . 1 1 40 40 TYR HB3 H 1 2.44 0.02 . 2 . . . . 40 TYR HB3 . 15848 1 432 . 1 1 40 40 TYR HD1 H 1 6.84 0.02 . 3 . . . . 40 TYR HD1 . 15848 1 433 . 1 1 40 40 TYR HE1 H 1 6.67 0.02 . 3 . . . . 40 TYR HE1 . 15848 1 434 . 1 1 40 40 TYR CA C 13 55.5 0.2 . 1 . . . . 40 TYR CA . 15848 1 435 . 1 1 40 40 TYR CB C 13 42.0 0.2 . 1 . . . . 40 TYR CB . 15848 1 436 . 1 1 40 40 TYR CD1 C 13 133.7 0.2 . 3 . . . . 40 TYR CD1 . 15848 1 437 . 1 1 40 40 TYR CE1 C 13 117.0 0.2 . 3 . . . . 40 TYR CE1 . 15848 1 438 . 1 1 40 40 TYR N N 15 124.1 0.2 . 1 . . . . 40 TYR N . 15848 1 439 . 1 1 41 41 ALA H H 1 9.28 0.02 . 1 . . . . 41 ALA H . 15848 1 440 . 1 1 41 41 ALA HA H 1 5.24 0.02 . 1 . . . . 41 ALA HA . 15848 1 441 . 1 1 41 41 ALA HB1 H 1 1.31 0.02 . 1 . . . . 41 ALA HB . 15848 1 442 . 1 1 41 41 ALA HB2 H 1 1.31 0.02 . 1 . . . . 41 ALA HB . 15848 1 443 . 1 1 41 41 ALA HB3 H 1 1.31 0.02 . 1 . . . . 41 ALA HB . 15848 1 444 . 1 1 41 41 ALA CA C 13 50.4 0.2 . 1 . . . . 41 ALA CA . 15848 1 445 . 1 1 41 41 ALA CB C 13 25.2 0.2 . 1 . . . . 41 ALA CB . 15848 1 446 . 1 1 41 41 ALA N N 15 120.8 0.2 . 1 . . . . 41 ALA N . 15848 1 447 . 1 1 42 42 ALA H H 1 7.99 0.02 . 1 . . . . 42 ALA H . 15848 1 448 . 1 1 42 42 ALA HA H 1 5.20 0.02 . 1 . . . . 42 ALA HA . 15848 1 449 . 1 1 42 42 ALA HB1 H 1 1.16 0.02 . 1 . . . . 42 ALA HB . 15848 1 450 . 1 1 42 42 ALA HB2 H 1 1.16 0.02 . 1 . . . . 42 ALA HB . 15848 1 451 . 1 1 42 42 ALA HB3 H 1 1.16 0.02 . 1 . . . . 42 ALA HB . 15848 1 452 . 1 1 42 42 ALA CA C 13 49.9 0.2 . 1 . . . . 42 ALA CA . 15848 1 453 . 1 1 42 42 ALA CB C 13 22.1 0.2 . 1 . . . . 42 ALA CB . 15848 1 454 . 1 1 42 42 ALA N N 15 121.1 0.2 . 1 . . . . 42 ALA N . 15848 1 455 . 1 1 43 43 ARG H H 1 9.60 0.02 . 1 . . . . 43 ARG H . 15848 1 456 . 1 1 43 43 ARG HA H 1 5.19 0.02 . 1 . . . . 43 ARG HA . 15848 1 457 . 1 1 43 43 ARG HB2 H 1 1.31 0.02 . 2 . . . . 43 ARG HB2 . 15848 1 458 . 1 1 43 43 ARG HB3 H 1 1.81 0.02 . 2 . . . . 43 ARG HB3 . 15848 1 459 . 1 1 43 43 ARG HD2 H 1 2.97 0.02 . 2 . . . . 43 ARG HD2 . 15848 1 460 . 1 1 43 43 ARG HD3 H 1 3.05 0.02 . 2 . . . . 43 ARG HD3 . 15848 1 461 . 1 1 43 43 ARG HG2 H 1 1.34 0.02 . 2 . . . . 43 ARG HG2 . 15848 1 462 . 1 1 43 43 ARG HG3 H 1 1.42 0.02 . 2 . . . . 43 ARG HG3 . 15848 1 463 . 1 1 43 43 ARG CA C 13 54.7 0.2 . 1 . . . . 43 ARG CA . 15848 1 464 . 1 1 43 43 ARG CB C 13 33.0 0.2 . 1 . . . . 43 ARG CB . 15848 1 465 . 1 1 43 43 ARG CD C 13 43.6 0.2 . 1 . . . . 43 ARG CD . 15848 1 466 . 1 1 43 43 ARG CG C 13 26.7 0.2 . 1 . . . . 43 ARG CG . 15848 1 467 . 1 1 43 43 ARG N N 15 127.1 0.2 . 1 . . . . 43 ARG N . 15848 1 468 . 1 1 44 44 PHE H H 1 9.27 0.02 . 1 . . . . 44 PHE H . 15848 1 469 . 1 1 44 44 PHE HA H 1 4.84 0.02 . 1 . . . . 44 PHE HA . 15848 1 470 . 1 1 44 44 PHE HB2 H 1 2.74 0.02 . 2 . . . . 44 PHE HB2 . 15848 1 471 . 1 1 44 44 PHE HB3 H 1 2.94 0.02 . 2 . . . . 44 PHE HB3 . 15848 1 472 . 1 1 44 44 PHE HD1 H 1 7.11 0.02 . 3 . . . . 44 PHE HD1 . 15848 1 473 . 1 1 44 44 PHE CA C 13 57.0 0.2 . 1 . . . . 44 PHE CA . 15848 1 474 . 1 1 44 44 PHE CB C 13 43.5 0.2 . 1 . . . . 44 PHE CB . 15848 1 475 . 1 1 44 44 PHE CD1 C 13 133.0 0.2 . 3 . . . . 44 PHE CD1 . 15848 1 476 . 1 1 44 44 PHE N N 15 127.0 0.2 . 1 . . . . 44 PHE N . 15848 1 477 . 1 1 45 45 ASN H H 1 8.96 0.02 . 1 . . . . 45 ASN H . 15848 1 478 . 1 1 45 45 ASN HA H 1 4.03 0.02 . 1 . . . . 45 ASN HA . 15848 1 479 . 1 1 45 45 ASN HB2 H 1 2.00 0.02 . 2 . . . . 45 ASN HB2 . 15848 1 480 . 1 1 45 45 ASN HB3 H 1 2.82 0.02 . 2 . . . . 45 ASN HB3 . 15848 1 481 . 1 1 45 45 ASN CA C 13 54.1 0.2 . 1 . . . . 45 ASN CA . 15848 1 482 . 1 1 45 45 ASN CB C 13 36.6 0.2 . 1 . . . . 45 ASN CB . 15848 1 483 . 1 1 45 45 ASN N N 15 128.9 0.2 . 1 . . . . 45 ASN N . 15848 1 484 . 1 1 46 46 GLU H H 1 8.60 0.02 . 1 . . . . 46 GLU H . 15848 1 485 . 1 1 46 46 GLU HA H 1 3.69 0.02 . 1 . . . . 46 GLU HA . 15848 1 486 . 1 1 46 46 GLU HB2 H 1 2.18 0.02 . 2 . . . . 46 GLU HB2 . 15848 1 487 . 1 1 46 46 GLU HB3 H 1 2.20 0.02 . 2 . . . . 46 GLU HB3 . 15848 1 488 . 1 1 46 46 GLU HG2 H 1 2.08 0.02 . 2 . . . . 46 GLU HG2 . 15848 1 489 . 1 1 46 46 GLU HG3 H 1 2.18 0.02 . 2 . . . . 46 GLU HG3 . 15848 1 490 . 1 1 46 46 GLU CA C 13 57.9 0.2 . 1 . . . . 46 GLU CA . 15848 1 491 . 1 1 46 46 GLU CB C 13 27.8 0.2 . 1 . . . . 46 GLU CB . 15848 1 492 . 1 1 46 46 GLU CG C 13 36.1 0.2 . 1 . . . . 46 GLU CG . 15848 1 493 . 1 1 46 46 GLU N N 15 109.0 0.2 . 1 . . . . 46 GLU N . 15848 1 494 . 1 1 47 47 ARG H H 1 7.67 0.02 . 1 . . . . 47 ARG H . 15848 1 495 . 1 1 47 47 ARG HA H 1 4.90 0.02 . 1 . . . . 47 ARG HA . 15848 1 496 . 1 1 47 47 ARG HB2 H 1 1.78 0.02 . 2 . . . . 47 ARG HB2 . 15848 1 497 . 1 1 47 47 ARG HB3 H 1 1.81 0.02 . 2 . . . . 47 ARG HB3 . 15848 1 498 . 1 1 47 47 ARG HD2 H 1 3.17 0.02 . 2 . . . . 47 ARG HD2 . 15848 1 499 . 1 1 47 47 ARG HD3 H 1 3.38 0.02 . 2 . . . . 47 ARG HD3 . 15848 1 500 . 1 1 47 47 ARG HE H 1 8.15 0.02 . 2 . . . . 47 ARG HE . 15848 1 501 . 1 1 47 47 ARG HG2 H 1 1.62 0.02 . 2 . . . . 47 ARG HG2 . 15848 1 502 . 1 1 47 47 ARG HG3 H 1 1.65 0.02 . 2 . . . . 47 ARG HG3 . 15848 1 503 . 1 1 47 47 ARG CA C 13 53.0 0.2 . 1 . . . . 47 ARG CA . 15848 1 504 . 1 1 47 47 ARG CB C 13 32.5 0.2 . 1 . . . . 47 ARG CB . 15848 1 505 . 1 1 47 47 ARG CD C 13 41.8 0.2 . 1 . . . . 47 ARG CD . 15848 1 506 . 1 1 47 47 ARG CG C 13 26.2 0.2 . 1 . . . . 47 ARG CG . 15848 1 507 . 1 1 47 47 ARG N N 15 119.0 0.2 . 1 . . . . 47 ARG N . 15848 1 508 . 1 1 47 47 ARG NE N 15 85.0 0.2 . 1 . . . . 47 ARG NE . 15848 1 509 . 1 1 48 48 LEU H H 1 8.90 0.02 . 1 . . . . 48 LEU H . 15848 1 510 . 1 1 48 48 LEU HA H 1 5.14 0.02 . 1 . . . . 48 LEU HA . 15848 1 511 . 1 1 48 48 LEU HD11 H 1 0.75 0.02 . 1 . . . . 48 LEU HD1 . 15848 1 512 . 1 1 48 48 LEU HD12 H 1 0.75 0.02 . 1 . . . . 48 LEU HD1 . 15848 1 513 . 1 1 48 48 LEU HD13 H 1 0.75 0.02 . 1 . . . . 48 LEU HD1 . 15848 1 514 . 1 1 48 48 LEU HD21 H 1 0.61 0.02 . 1 . . . . 48 LEU HD2 . 15848 1 515 . 1 1 48 48 LEU HD22 H 1 0.61 0.02 . 1 . . . . 48 LEU HD2 . 15848 1 516 . 1 1 48 48 LEU HD23 H 1 0.61 0.02 . 1 . . . . 48 LEU HD2 . 15848 1 517 . 1 1 48 48 LEU HG H 1 2.00 0.02 . 1 . . . . 48 LEU HG . 15848 1 518 . 1 1 48 48 LEU CA C 13 53.3 0.2 . 1 . . . . 48 LEU CA . 15848 1 519 . 1 1 48 48 LEU CB C 13 42.2 0.2 . 1 . . . . 48 LEU CB . 15848 1 520 . 1 1 48 48 LEU CD1 C 13 25.5 0.2 . 1 . . . . 48 LEU CD1 . 15848 1 521 . 1 1 48 48 LEU CD2 C 13 21.6 0.2 . 1 . . . . 48 LEU CD2 . 15848 1 522 . 1 1 48 48 LEU CG C 13 26.0 0.2 . 1 . . . . 48 LEU CG . 15848 1 523 . 1 1 48 48 LEU N N 15 118.8 0.2 . 1 . . . . 48 LEU N . 15848 1 524 . 1 1 49 49 LEU H H 1 8.91 0.02 . 1 . . . . 49 LEU H . 15848 1 525 . 1 1 49 49 LEU HA H 1 4.28 0.02 . 1 . . . . 49 LEU HA . 15848 1 526 . 1 1 49 49 LEU HB2 H 1 1.38 0.02 . 2 . . . . 49 LEU HB2 . 15848 1 527 . 1 1 49 49 LEU HB3 H 1 1.71 0.02 . 2 . . . . 49 LEU HB3 . 15848 1 528 . 1 1 49 49 LEU HD11 H 1 0.79 0.02 . 1 . . . . 49 LEU HD1 . 15848 1 529 . 1 1 49 49 LEU HD12 H 1 0.79 0.02 . 1 . . . . 49 LEU HD1 . 15848 1 530 . 1 1 49 49 LEU HD13 H 1 0.79 0.02 . 1 . . . . 49 LEU HD1 . 15848 1 531 . 1 1 49 49 LEU HD21 H 1 0.79 0.02 . 1 . . . . 49 LEU HD2 . 15848 1 532 . 1 1 49 49 LEU HD22 H 1 0.79 0.02 . 1 . . . . 49 LEU HD2 . 15848 1 533 . 1 1 49 49 LEU HD23 H 1 0.79 0.02 . 1 . . . . 49 LEU HD2 . 15848 1 534 . 1 1 49 49 LEU CA C 13 54.7 0.2 . 1 . . . . 49 LEU CA . 15848 1 535 . 1 1 49 49 LEU CB C 13 44.9 0.2 . 1 . . . . 49 LEU CB . 15848 1 536 . 1 1 49 49 LEU CD1 C 13 26.3 0.2 . 1 . . . . 49 LEU CD1 . 15848 1 537 . 1 1 49 49 LEU CD2 C 13 22.5 0.2 . 1 . . . . 49 LEU CD2 . 15848 1 538 . 1 1 49 49 LEU N N 15 119.6 0.2 . 1 . . . . 49 LEU N . 15848 1 539 . 1 1 50 50 ALA H H 1 7.42 0.02 . 1 . . . . 50 ALA H . 15848 1 540 . 1 1 50 50 ALA HA H 1 4.98 0.02 . 1 . . . . 50 ALA HA . 15848 1 541 . 1 1 50 50 ALA HB1 H 1 1.25 0.02 . 1 . . . . 50 ALA HB . 15848 1 542 . 1 1 50 50 ALA HB2 H 1 1.25 0.02 . 1 . . . . 50 ALA HB . 15848 1 543 . 1 1 50 50 ALA HB3 H 1 1.25 0.02 . 1 . . . . 50 ALA HB . 15848 1 544 . 1 1 50 50 ALA CA C 13 50.3 0.2 . 1 . . . . 50 ALA CA . 15848 1 545 . 1 1 50 50 ALA CB C 13 26.0 0.2 . 1 . . . . 50 ALA CB . 15848 1 546 . 1 1 50 50 ALA N N 15 117.0 0.2 . 1 . . . . 50 ALA N . 15848 1 547 . 1 1 51 51 ALA H H 1 8.31 0.02 . 1 . . . . 51 ALA H . 15848 1 548 . 1 1 51 51 ALA HA H 1 5.27 0.02 . 1 . . . . 51 ALA HA . 15848 1 549 . 1 1 51 51 ALA HB1 H 1 0.85 0.02 . 1 . . . . 51 ALA HB . 15848 1 550 . 1 1 51 51 ALA HB2 H 1 0.85 0.02 . 1 . . . . 51 ALA HB . 15848 1 551 . 1 1 51 51 ALA HB3 H 1 0.85 0.02 . 1 . . . . 51 ALA HB . 15848 1 552 . 1 1 51 51 ALA CA C 13 52.1 0.2 . 1 . . . . 51 ALA CA . 15848 1 553 . 1 1 51 51 ALA CB C 13 22.5 0.2 . 1 . . . . 51 ALA CB . 15848 1 554 . 1 1 51 51 ALA N N 15 120.3 0.2 . 1 . . . . 51 ALA N . 15848 1 555 . 1 1 52 52 VAL H H 1 8.79 0.02 . 1 . . . . 52 VAL H . 15848 1 556 . 1 1 52 52 VAL HA H 1 4.79 0.02 . 1 . . . . 52 VAL HA . 15848 1 557 . 1 1 52 52 VAL HB H 1 2.19 0.02 . 1 . . . . 52 VAL HB . 15848 1 558 . 1 1 52 52 VAL HG11 H 1 0.78 0.02 . 1 . . . . 52 VAL HG1 . 15848 1 559 . 1 1 52 52 VAL HG12 H 1 0.78 0.02 . 1 . . . . 52 VAL HG1 . 15848 1 560 . 1 1 52 52 VAL HG13 H 1 0.78 0.02 . 1 . . . . 52 VAL HG1 . 15848 1 561 . 1 1 52 52 VAL HG21 H 1 1.14 0.02 . 1 . . . . 52 VAL HG2 . 15848 1 562 . 1 1 52 52 VAL HG22 H 1 1.14 0.02 . 1 . . . . 52 VAL HG2 . 15848 1 563 . 1 1 52 52 VAL HG23 H 1 1.14 0.02 . 1 . . . . 52 VAL HG2 . 15848 1 564 . 1 1 52 52 VAL CA C 13 61.0 0.2 . 1 . . . . 52 VAL CA . 15848 1 565 . 1 1 52 52 VAL CB C 13 34.7 0.2 . 1 . . . . 52 VAL CB . 15848 1 566 . 1 1 52 52 VAL CG1 C 13 19.3 0.2 . 1 . . . . 52 VAL CG1 . 15848 1 567 . 1 1 52 52 VAL CG2 C 13 22.8 0.2 . 1 . . . . 52 VAL CG2 . 15848 1 568 . 1 1 52 52 VAL N N 15 113.9 0.2 . 1 . . . . 52 VAL N . 15848 1 569 . 1 1 53 53 ARG H H 1 8.75 0.02 . 1 . . . . 53 ARG H . 15848 1 570 . 1 1 53 53 ARG HA H 1 5.48 0.02 . 1 . . . . 53 ARG HA . 15848 1 571 . 1 1 53 53 ARG HB2 H 1 1.94 0.02 . 2 . . . . 53 ARG HB2 . 15848 1 572 . 1 1 53 53 ARG HB3 H 1 1.98 0.02 . 2 . . . . 53 ARG HB3 . 15848 1 573 . 1 1 53 53 ARG HD2 H 1 2.81 0.02 . 2 . . . . 53 ARG HD2 . 15848 1 574 . 1 1 53 53 ARG HD3 H 1 2.94 0.02 . 2 . . . . 53 ARG HD3 . 15848 1 575 . 1 1 53 53 ARG HG2 H 1 1.61 0.02 . 2 . . . . 53 ARG HG2 . 15848 1 576 . 1 1 53 53 ARG HG3 H 1 1.69 0.02 . 2 . . . . 53 ARG HG3 . 15848 1 577 . 1 1 53 53 ARG CA C 13 55.9 0.2 . 1 . . . . 53 ARG CA . 15848 1 578 . 1 1 53 53 ARG CB C 13 31.7 0.2 . 1 . . . . 53 ARG CB . 15848 1 579 . 1 1 53 53 ARG CD C 13 43.1 0.2 . 1 . . . . 53 ARG CD . 15848 1 580 . 1 1 53 53 ARG CG C 13 29.1 0.2 . 1 . . . . 53 ARG CG . 15848 1 581 . 1 1 53 53 ARG N N 15 125.3 0.2 . 1 . . . . 53 ARG N . 15848 1 582 . 1 1 54 54 VAL H H 1 9.08 0.02 . 1 . . . . 54 VAL H . 15848 1 583 . 1 1 54 54 VAL HA H 1 5.22 0.02 . 1 . . . . 54 VAL HA . 15848 1 584 . 1 1 54 54 VAL HB H 1 2.05 0.02 . 1 . . . . 54 VAL HB . 15848 1 585 . 1 1 54 54 VAL HG11 H 1 1.16 0.02 . 1 . . . . 54 VAL HG1 . 15848 1 586 . 1 1 54 54 VAL HG12 H 1 1.16 0.02 . 1 . . . . 54 VAL HG1 . 15848 1 587 . 1 1 54 54 VAL HG13 H 1 1.16 0.02 . 1 . . . . 54 VAL HG1 . 15848 1 588 . 1 1 54 54 VAL HG21 H 1 1.15 0.02 . 1 . . . . 54 VAL HG2 . 15848 1 589 . 1 1 54 54 VAL HG22 H 1 1.15 0.02 . 1 . . . . 54 VAL HG2 . 15848 1 590 . 1 1 54 54 VAL HG23 H 1 1.15 0.02 . 1 . . . . 54 VAL HG2 . 15848 1 591 . 1 1 54 54 VAL CA C 13 60.6 0.2 . 1 . . . . 54 VAL CA . 15848 1 592 . 1 1 54 54 VAL CB C 13 36.6 0.2 . 1 . . . . 54 VAL CB . 15848 1 593 . 1 1 54 54 VAL CG1 C 13 21.2 0.2 . 1 . . . . 54 VAL CG1 . 15848 1 594 . 1 1 54 54 VAL CG2 C 13 22.9 0.2 . 1 . . . . 54 VAL CG2 . 15848 1 595 . 1 1 54 54 VAL N N 15 122.5 0.2 . 1 . . . . 54 VAL N . 15848 1 596 . 1 1 55 55 THR H H 1 9.46 0.02 . 1 . . . . 55 THR H . 15848 1 597 . 1 1 55 55 THR HA H 1 5.23 0.02 . 1 . . . . 55 THR HA . 15848 1 598 . 1 1 55 55 THR HB H 1 4.02 0.02 . 1 . . . . 55 THR HB . 15848 1 599 . 1 1 55 55 THR HG21 H 1 0.98 0.02 . 1 . . . . 55 THR HG2 . 15848 1 600 . 1 1 55 55 THR HG22 H 1 0.98 0.02 . 1 . . . . 55 THR HG2 . 15848 1 601 . 1 1 55 55 THR HG23 H 1 0.98 0.02 . 1 . . . . 55 THR HG2 . 15848 1 602 . 1 1 55 55 THR CA C 13 61.4 0.2 . 1 . . . . 55 THR CA . 15848 1 603 . 1 1 55 55 THR CB C 13 70.1 0.2 . 1 . . . . 55 THR CB . 15848 1 604 . 1 1 55 55 THR CG2 C 13 21.2 0.2 . 1 . . . . 55 THR CG2 . 15848 1 605 . 1 1 55 55 THR N N 15 124.9 0.2 . 1 . . . . 55 THR N . 15848 1 606 . 1 1 56 56 LEU H H 1 9.14 0.02 . 1 . . . . 56 LEU H . 15848 1 607 . 1 1 56 56 LEU HA H 1 4.69 0.02 . 1 . . . . 56 LEU HA . 15848 1 608 . 1 1 56 56 LEU HB2 H 1 1.48 0.02 . 2 . . . . 56 LEU HB2 . 15848 1 609 . 1 1 56 56 LEU HB3 H 1 1.90 0.02 . 2 . . . . 56 LEU HB3 . 15848 1 610 . 1 1 56 56 LEU HD11 H 1 0.93 0.02 . 1 . . . . 56 LEU HD1 . 15848 1 611 . 1 1 56 56 LEU HD12 H 1 0.93 0.02 . 1 . . . . 56 LEU HD1 . 15848 1 612 . 1 1 56 56 LEU HD13 H 1 0.93 0.02 . 1 . . . . 56 LEU HD1 . 15848 1 613 . 1 1 56 56 LEU HD21 H 1 0.67 0.02 . 1 . . . . 56 LEU HD2 . 15848 1 614 . 1 1 56 56 LEU HD22 H 1 0.67 0.02 . 1 . . . . 56 LEU HD2 . 15848 1 615 . 1 1 56 56 LEU HD23 H 1 0.67 0.02 . 1 . . . . 56 LEU HD2 . 15848 1 616 . 1 1 56 56 LEU HG H 1 1.46 0.02 . 1 . . . . 56 LEU HG . 15848 1 617 . 1 1 56 56 LEU CA C 13 54.0 0.2 . 1 . . . . 56 LEU CA . 15848 1 618 . 1 1 56 56 LEU CB C 13 43.2 0.2 . 1 . . . . 56 LEU CB . 15848 1 619 . 1 1 56 56 LEU CD1 C 13 24.9 0.2 . 1 . . . . 56 LEU CD1 . 15848 1 620 . 1 1 56 56 LEU CD2 C 13 23.6 0.2 . 1 . . . . 56 LEU CD2 . 15848 1 621 . 1 1 56 56 LEU CG C 13 27.2 0.2 . 1 . . . . 56 LEU CG . 15848 1 622 . 1 1 56 56 LEU N N 15 129.6 0.2 . 1 . . . . 56 LEU N . 15848 1 623 . 1 1 57 57 SER H H 1 8.47 0.02 . 1 . . . . 57 SER H . 15848 1 624 . 1 1 57 57 SER HA H 1 4.48 0.02 . 1 . . . . 57 SER HA . 15848 1 625 . 1 1 57 57 SER HB2 H 1 3.56 0.02 . 2 . . . . 57 SER HB2 . 15848 1 626 . 1 1 57 57 SER HB3 H 1 3.73 0.02 . 2 . . . . 57 SER HB3 . 15848 1 627 . 1 1 57 57 SER CA C 13 55.7 0.2 . 1 . . . . 57 SER CA . 15848 1 628 . 1 1 57 57 SER CB C 13 63.0 0.2 . 1 . . . . 57 SER CB . 15848 1 629 . 1 1 57 57 SER N N 15 118.2 0.2 . 1 . . . . 57 SER N . 15848 1 630 . 1 1 58 58 GLY H H 1 8.73 0.02 . 1 . . . . 58 GLY H . 15848 1 631 . 1 1 58 58 GLY HA2 H 1 3.52 0.02 . 2 . . . . 58 GLY HA2 . 15848 1 632 . 1 1 58 58 GLY HA3 H 1 4.09 0.02 . 2 . . . . 58 GLY HA3 . 15848 1 633 . 1 1 58 58 GLY CA C 13 47.1 0.2 . 1 . . . . 58 GLY CA . 15848 1 634 . 1 1 58 58 GLY N N 15 115.6 0.2 . 1 . . . . 58 GLY N . 15848 1 635 . 1 1 59 59 THR H H 1 8.47 0.02 . 1 . . . . 59 THR H . 15848 1 636 . 1 1 59 59 THR HA H 1 4.42 0.02 . 1 . . . . 59 THR HA . 15848 1 637 . 1 1 59 59 THR HB H 1 4.63 0.02 . 1 . . . . 59 THR HB . 15848 1 638 . 1 1 59 59 THR HG21 H 1 1.18 0.02 . 1 . . . . 59 THR HG2 . 15848 1 639 . 1 1 59 59 THR HG22 H 1 1.18 0.02 . 1 . . . . 59 THR HG2 . 15848 1 640 . 1 1 59 59 THR HG23 H 1 1.18 0.02 . 1 . . . . 59 THR HG2 . 15848 1 641 . 1 1 59 59 THR CA C 13 62.0 0.2 . 1 . . . . 59 THR CA . 15848 1 642 . 1 1 59 59 THR CB C 13 68.7 0.2 . 1 . . . . 59 THR CB . 15848 1 643 . 1 1 59 59 THR CG2 C 13 21.4 0.2 . 1 . . . . 59 THR CG2 . 15848 1 644 . 1 1 59 59 THR N N 15 117.5 0.2 . 1 . . . . 59 THR N . 15848 1 645 . 1 1 60 60 GLU H H 1 7.74 0.02 . 1 . . . . 60 GLU H . 15848 1 646 . 1 1 60 60 GLU HA H 1 4.91 0.02 . 1 . . . . 60 GLU HA . 15848 1 647 . 1 1 60 60 GLU HB2 H 1 1.96 0.02 . 2 . . . . 60 GLU HB2 . 15848 1 648 . 1 1 60 60 GLU HB3 H 1 2.03 0.02 . 2 . . . . 60 GLU HB3 . 15848 1 649 . 1 1 60 60 GLU HG2 H 1 2.16 0.02 . 2 . . . . 60 GLU HG2 . 15848 1 650 . 1 1 60 60 GLU HG3 H 1 2.26 0.02 . 2 . . . . 60 GLU HG3 . 15848 1 651 . 1 1 60 60 GLU CA C 13 54.6 0.2 . 1 . . . . 60 GLU CA . 15848 1 652 . 1 1 60 60 GLU CB C 13 31.4 0.2 . 1 . . . . 60 GLU CB . 15848 1 653 . 1 1 60 60 GLU CG C 13 35.1 0.2 . 1 . . . . 60 GLU CG . 15848 1 654 . 1 1 60 60 GLU N N 15 121.6 0.2 . 1 . . . . 60 GLU N . 15848 1 655 . 1 1 61 61 GLY H H 1 8.31 0.02 . 1 . . . . 61 GLY H . 15848 1 656 . 1 1 61 61 GLY HA2 H 1 2.59 0.02 . 2 . . . . 61 GLY HA2 . 15848 1 657 . 1 1 61 61 GLY HA3 H 1 4.72 0.02 . 2 . . . . 61 GLY HA3 . 15848 1 658 . 1 1 61 61 GLY CA C 13 44.0 0.2 . 1 . . . . 61 GLY CA . 15848 1 659 . 1 1 61 61 GLY N N 15 109.8 0.2 . 1 . . . . 61 GLY N . 15848 1 660 . 1 1 62 62 ALA H H 1 9.22 0.02 . 1 . . . . 62 ALA H . 15848 1 661 . 1 1 62 62 ALA HA H 1 6.14 0.02 . 1 . . . . 62 ALA HA . 15848 1 662 . 1 1 62 62 ALA HB1 H 1 1.61 0.02 . 1 . . . . 62 ALA HB . 15848 1 663 . 1 1 62 62 ALA HB2 H 1 1.61 0.02 . 1 . . . . 62 ALA HB . 15848 1 664 . 1 1 62 62 ALA HB3 H 1 1.61 0.02 . 1 . . . . 62 ALA HB . 15848 1 665 . 1 1 62 62 ALA CA C 13 50.1 0.2 . 1 . . . . 62 ALA CA . 15848 1 666 . 1 1 62 62 ALA CB C 13 21.8 0.2 . 1 . . . . 62 ALA CB . 15848 1 667 . 1 1 62 62 ALA N N 15 125.8 0.2 . 1 . . . . 62 ALA N . 15848 1 668 . 1 1 63 63 LEU H H 1 9.54 0.02 . 1 . . . . 63 LEU H . 15848 1 669 . 1 1 63 63 LEU HA H 1 5.58 0.02 . 1 . . . . 63 LEU HA . 15848 1 670 . 1 1 63 63 LEU HB2 H 1 1.27 0.02 . 2 . . . . 63 LEU HB2 . 15848 1 671 . 1 1 63 63 LEU HB3 H 1 1.87 0.02 . 2 . . . . 63 LEU HB3 . 15848 1 672 . 1 1 63 63 LEU HD11 H 1 0.78 0.02 . 1 . . . . 63 LEU HD1 . 15848 1 673 . 1 1 63 63 LEU HD12 H 1 0.78 0.02 . 1 . . . . 63 LEU HD1 . 15848 1 674 . 1 1 63 63 LEU HD13 H 1 0.78 0.02 . 1 . . . . 63 LEU HD1 . 15848 1 675 . 1 1 63 63 LEU HD21 H 1 0.82 0.02 . 1 . . . . 63 LEU HD2 . 15848 1 676 . 1 1 63 63 LEU HD22 H 1 0.82 0.02 . 1 . . . . 63 LEU HD2 . 15848 1 677 . 1 1 63 63 LEU HD23 H 1 0.82 0.02 . 1 . . . . 63 LEU HD2 . 15848 1 678 . 1 1 63 63 LEU CA C 13 53.0 0.2 . 1 . . . . 63 LEU CA . 15848 1 679 . 1 1 63 63 LEU CB C 13 45.5 0.2 . 1 . . . . 63 LEU CB . 15848 1 680 . 1 1 63 63 LEU CD1 C 13 26.5 0.2 . 1 . . . . 63 LEU CD1 . 15848 1 681 . 1 1 63 63 LEU CD2 C 13 25.3 0.2 . 1 . . . . 63 LEU CD2 . 15848 1 682 . 1 1 63 63 LEU N N 15 124.4 0.2 . 1 . . . . 63 LEU N . 15848 1 683 . 1 1 64 64 ASP H H 1 9.27 0.02 . 1 . . . . 64 ASP H . 15848 1 684 . 1 1 64 64 ASP HA H 1 5.05 0.02 . 1 . . . . 64 ASP HA . 15848 1 685 . 1 1 64 64 ASP HB2 H 1 2.64 0.02 . 2 . . . . 64 ASP HB2 . 15848 1 686 . 1 1 64 64 ASP HB3 H 1 2.82 0.02 . 2 . . . . 64 ASP HB3 . 15848 1 687 . 1 1 64 64 ASP CA C 13 53.8 0.2 . 1 . . . . 64 ASP CA . 15848 1 688 . 1 1 64 64 ASP CB C 13 45.3 0.2 . 1 . . . . 64 ASP CB . 15848 1 689 . 1 1 64 64 ASP N N 15 118.7 0.2 . 1 . . . . 64 ASP N . 15848 1 690 . 1 1 65 65 SER H H 1 8.90 0.02 . 1 . . . . 65 SER H . 15848 1 691 . 1 1 65 65 SER HA H 1 3.99 0.02 . 1 . . . . 65 SER HA . 15848 1 692 . 1 1 65 65 SER HB2 H 1 3.43 0.02 . 2 . . . . 65 SER HB2 . 15848 1 693 . 1 1 65 65 SER HB3 H 1 3.91 0.02 . 2 . . . . 65 SER HB3 . 15848 1 694 . 1 1 65 65 SER CA C 13 58.7 0.2 . 1 . . . . 65 SER CA . 15848 1 695 . 1 1 65 65 SER CB C 13 59.6 0.2 . 1 . . . . 65 SER CB . 15848 1 696 . 1 1 65 65 SER N N 15 110.1 0.2 . 1 . . . . 65 SER N . 15848 1 697 . 1 1 66 66 LEU H H 1 8.18 0.02 . 1 . . . . 66 LEU H . 15848 1 698 . 1 1 66 66 LEU HA H 1 4.87 0.02 . 1 . . . . 66 LEU HA . 15848 1 699 . 1 1 66 66 LEU HB2 H 1 1.15 0.02 . 2 . . . . 66 LEU HB2 . 15848 1 700 . 1 1 66 66 LEU HB3 H 1 1.71 0.02 . 2 . . . . 66 LEU HB3 . 15848 1 701 . 1 1 66 66 LEU HD11 H 1 0.64 0.02 . 1 . . . . 66 LEU HD1 . 15848 1 702 . 1 1 66 66 LEU HD12 H 1 0.64 0.02 . 1 . . . . 66 LEU HD1 . 15848 1 703 . 1 1 66 66 LEU HD13 H 1 0.64 0.02 . 1 . . . . 66 LEU HD1 . 15848 1 704 . 1 1 66 66 LEU HD21 H 1 0.53 0.02 . 1 . . . . 66 LEU HD2 . 15848 1 705 . 1 1 66 66 LEU HD22 H 1 0.53 0.02 . 1 . . . . 66 LEU HD2 . 15848 1 706 . 1 1 66 66 LEU HD23 H 1 0.53 0.02 . 1 . . . . 66 LEU HD2 . 15848 1 707 . 1 1 66 66 LEU HG H 1 1.14 0.02 . 1 . . . . 66 LEU HG . 15848 1 708 . 1 1 66 66 LEU CA C 13 55.3 0.2 . 1 . . . . 66 LEU CA . 15848 1 709 . 1 1 66 66 LEU CB C 13 41.6 0.2 . 1 . . . . 66 LEU CB . 15848 1 710 . 1 1 66 66 LEU CD1 C 13 24.2 0.2 . 1 . . . . 66 LEU CD1 . 15848 1 711 . 1 1 66 66 LEU CD2 C 13 27.9 0.2 . 1 . . . . 66 LEU CD2 . 15848 1 712 . 1 1 66 66 LEU N N 15 120.8 0.2 . 1 . . . . 66 LEU N . 15848 1 713 . 1 1 67 67 ARG H H 1 8.61 0.02 . 1 . . . . 67 ARG H . 15848 1 714 . 1 1 67 67 ARG HA H 1 4.82 0.02 . 1 . . . . 67 ARG HA . 15848 1 715 . 1 1 67 67 ARG HB2 H 1 1.81 0.02 . 2 . . . . 67 ARG HB2 . 15848 1 716 . 1 1 67 67 ARG CA C 13 57.0 0.2 . 1 . . . . 67 ARG CA . 15848 1 717 . 1 1 67 67 ARG CB C 13 33.7 0.2 . 1 . . . . 67 ARG CB . 15848 1 718 . 1 1 67 67 ARG N N 15 127.6 0.2 . 1 . . . . 67 ARG N . 15848 1 719 . 1 1 68 68 VAL H H 1 8.77 0.02 . 1 . . . . 68 VAL H . 15848 1 720 . 1 1 68 68 VAL HA H 1 4.24 0.02 . 1 . . . . 68 VAL HA . 15848 1 721 . 1 1 68 68 VAL HB H 1 1.71 0.02 . 1 . . . . 68 VAL HB . 15848 1 722 . 1 1 68 68 VAL HG11 H 1 0.94 0.02 . 1 . . . . 68 VAL HG1 . 15848 1 723 . 1 1 68 68 VAL HG12 H 1 0.94 0.02 . 1 . . . . 68 VAL HG1 . 15848 1 724 . 1 1 68 68 VAL HG13 H 1 0.94 0.02 . 1 . . . . 68 VAL HG1 . 15848 1 725 . 1 1 68 68 VAL HG21 H 1 0.85 0.02 . 1 . . . . 68 VAL HG2 . 15848 1 726 . 1 1 68 68 VAL HG22 H 1 0.85 0.02 . 1 . . . . 68 VAL HG2 . 15848 1 727 . 1 1 68 68 VAL HG23 H 1 0.85 0.02 . 1 . . . . 68 VAL HG2 . 15848 1 728 . 1 1 68 68 VAL CA C 13 59.6 0.2 . 1 . . . . 68 VAL CA . 15848 1 729 . 1 1 68 68 VAL CB C 13 34.0 0.2 . 1 . . . . 68 VAL CB . 15848 1 730 . 1 1 68 68 VAL CG1 C 13 20.4 0.2 . 1 . . . . 68 VAL CG1 . 15848 1 731 . 1 1 68 68 VAL CG2 C 13 20.3 0.2 . 1 . . . . 68 VAL CG2 . 15848 1 732 . 1 1 68 68 VAL N N 15 125.0 0.2 . 1 . . . . 68 VAL N . 15848 1 733 . 1 1 69 69 ARG H H 1 8.46 0.02 . 1 . . . . 69 ARG H . 15848 1 734 . 1 1 69 69 ARG HA H 1 4.04 0.02 . 1 . . . . 69 ARG HA . 15848 1 735 . 1 1 69 69 ARG HB2 H 1 1.71 0.02 . 2 . . . . 69 ARG HB2 . 15848 1 736 . 1 1 69 69 ARG HB3 H 1 2.03 0.02 . 2 . . . . 69 ARG HB3 . 15848 1 737 . 1 1 69 69 ARG HD2 H 1 3.11 0.02 . 2 . . . . 69 ARG HD2 . 15848 1 738 . 1 1 69 69 ARG HD3 H 1 3.13 0.02 . 2 . . . . 69 ARG HD3 . 15848 1 739 . 1 1 69 69 ARG CA C 13 58.1 0.2 . 1 . . . . 69 ARG CA . 15848 1 740 . 1 1 69 69 ARG CB C 13 30.3 0.2 . 1 . . . . 69 ARG CB . 15848 1 741 . 1 1 69 69 ARG N N 15 126.9 0.2 . 1 . . . . 69 ARG N . 15848 1 742 . 1 1 70 70 GLU H H 1 9.13 0.02 . 1 . . . . 70 GLU H . 15848 1 743 . 1 1 70 70 GLU HA H 1 3.45 0.02 . 1 . . . . 70 GLU HA . 15848 1 744 . 1 1 70 70 GLU HB2 H 1 2.02 0.02 . 2 . . . . 70 GLU HB2 . 15848 1 745 . 1 1 70 70 GLU HB3 H 1 2.07 0.02 . 2 . . . . 70 GLU HB3 . 15848 1 746 . 1 1 70 70 GLU HG2 H 1 2.29 0.02 . 2 . . . . 70 GLU HG2 . 15848 1 747 . 1 1 70 70 GLU HG3 H 1 2.39 0.02 . 2 . . . . 70 GLU HG3 . 15848 1 748 . 1 1 70 70 GLU CA C 13 61.1 0.2 . 1 . . . . 70 GLU CA . 15848 1 749 . 1 1 70 70 GLU CB C 13 29.2 0.2 . 1 . . . . 70 GLU CB . 15848 1 750 . 1 1 70 70 GLU CG C 13 36.4 0.2 . 1 . . . . 70 GLU CG . 15848 1 751 . 1 1 70 70 GLU N N 15 123.4 0.2 . 1 . . . . 70 GLU N . 15848 1 752 . 1 1 71 71 VAL H H 1 7.74 0.02 . 1 . . . . 71 VAL H . 15848 1 753 . 1 1 71 71 VAL HA H 1 4.11 0.02 . 1 . . . . 71 VAL HA . 15848 1 754 . 1 1 71 71 VAL HB H 1 2.30 0.02 . 1 . . . . 71 VAL HB . 15848 1 755 . 1 1 71 71 VAL HG11 H 1 0.89 0.02 . 1 . . . . 71 VAL HG1 . 15848 1 756 . 1 1 71 71 VAL HG12 H 1 0.89 0.02 . 1 . . . . 71 VAL HG1 . 15848 1 757 . 1 1 71 71 VAL HG13 H 1 0.89 0.02 . 1 . . . . 71 VAL HG1 . 15848 1 758 . 1 1 71 71 VAL HG21 H 1 0.90 0.02 . 1 . . . . 71 VAL HG2 . 15848 1 759 . 1 1 71 71 VAL HG22 H 1 0.90 0.02 . 1 . . . . 71 VAL HG2 . 15848 1 760 . 1 1 71 71 VAL HG23 H 1 0.90 0.02 . 1 . . . . 71 VAL HG2 . 15848 1 761 . 1 1 71 71 VAL CA C 13 63.0 0.2 . 1 . . . . 71 VAL CA . 15848 1 762 . 1 1 71 71 VAL CB C 13 31.8 0.2 . 1 . . . . 71 VAL CB . 15848 1 763 . 1 1 71 71 VAL CG1 C 13 19.7 0.2 . 1 . . . . 71 VAL CG1 . 15848 1 764 . 1 1 71 71 VAL CG2 C 13 20.4 0.2 . 1 . . . . 71 VAL CG2 . 15848 1 765 . 1 1 71 71 VAL N N 15 111.3 0.2 . 1 . . . . 71 VAL N . 15848 1 766 . 1 1 72 72 THR H H 1 7.59 0.02 . 1 . . . . 72 THR H . 15848 1 767 . 1 1 72 72 THR HA H 1 4.66 0.02 . 1 . . . . 72 THR HA . 15848 1 768 . 1 1 72 72 THR HB H 1 3.84 0.02 . 1 . . . . 72 THR HB . 15848 1 769 . 1 1 72 72 THR HG21 H 1 1.13 0.02 . 1 . . . . 72 THR HG2 . 15848 1 770 . 1 1 72 72 THR HG22 H 1 1.13 0.02 . 1 . . . . 72 THR HG2 . 15848 1 771 . 1 1 72 72 THR HG23 H 1 1.13 0.02 . 1 . . . . 72 THR HG2 . 15848 1 772 . 1 1 72 72 THR CA C 13 58.1 0.2 . 1 . . . . 72 THR CA . 15848 1 773 . 1 1 72 72 THR CB C 13 70.0 0.2 . 1 . . . . 72 THR CB . 15848 1 774 . 1 1 72 72 THR CG2 C 13 21.9 0.2 . 1 . . . . 72 THR CG2 . 15848 1 775 . 1 1 72 72 THR N N 15 112.7 0.2 . 1 . . . . 72 THR N . 15848 1 776 . 1 1 73 73 ARG H H 1 7.13 0.02 . 1 . . . . 73 ARG H . 15848 1 777 . 1 1 73 73 ARG HA H 1 4.19 0.02 . 1 . . . . 73 ARG HA . 15848 1 778 . 1 1 73 73 ARG HB2 H 1 1.78 0.02 . 2 . . . . 73 ARG HB2 . 15848 1 779 . 1 1 73 73 ARG HB3 H 1 1.99 0.02 . 2 . . . . 73 ARG HB3 . 15848 1 780 . 1 1 73 73 ARG CA C 13 57.6 0.2 . 1 . . . . 73 ARG CA . 15848 1 781 . 1 1 73 73 ARG CB C 13 32.1 0.2 . 1 . . . . 73 ARG CB . 15848 1 782 . 1 1 73 73 ARG N N 15 122.6 0.2 . 1 . . . . 73 ARG N . 15848 1 783 . 1 1 74 74 ARG H H 1 10.43 0.02 . 1 . . . . 74 ARG H . 15848 1 784 . 1 1 74 74 ARG HA H 1 4.27 0.02 . 1 . . . . 74 ARG HA . 15848 1 785 . 1 1 74 74 ARG CA C 13 55.2 0.2 . 1 . . . . 74 ARG CA . 15848 1 786 . 1 1 74 74 ARG CB C 13 27.0 0.2 . 1 . . . . 74 ARG CB . 15848 1 787 . 1 1 74 74 ARG N N 15 119.9 0.2 . 1 . . . . 74 ARG N . 15848 1 788 . 1 1 75 75 ARG H H 1 9.91 0.02 . 1 . . . . 75 ARG H . 15848 1 789 . 1 1 75 75 ARG HA H 1 4.49 0.02 . 1 . . . . 75 ARG HA . 15848 1 790 . 1 1 75 75 ARG CA C 13 54.2 0.2 . 1 . . . . 75 ARG CA . 15848 1 791 . 1 1 75 75 ARG CB C 13 31.8 0.2 . 1 . . . . 75 ARG CB . 15848 1 792 . 1 1 75 75 ARG N N 15 117.9 0.2 . 1 . . . . 75 ARG N . 15848 1 793 . 1 1 76 76 GLY H H 1 9.67 0.02 . 1 . . . . 76 GLY H . 15848 1 794 . 1 1 76 76 GLY HA2 H 1 4.03 0.02 . 2 . . . . 76 GLY HA2 . 15848 1 795 . 1 1 76 76 GLY HA3 H 1 4.21 0.02 . 2 . . . . 76 GLY HA3 . 15848 1 796 . 1 1 76 76 GLY CA C 13 45.6 0.2 . 1 . . . . 76 GLY CA . 15848 1 797 . 1 1 76 76 GLY N N 15 113.3 0.2 . 1 . . . . 76 GLY N . 15848 1 798 . 1 1 77 77 VAL H H 1 9.05 0.02 . 1 . . . . 77 VAL H . 15848 1 799 . 1 1 77 77 VAL HA H 1 3.38 0.02 . 1 . . . . 77 VAL HA . 15848 1 800 . 1 1 77 77 VAL HB H 1 2.09 0.02 . 1 . . . . 77 VAL HB . 15848 1 801 . 1 1 77 77 VAL HG11 H 1 0.63 0.02 . 1 . . . . 77 VAL HG1 . 15848 1 802 . 1 1 77 77 VAL HG12 H 1 0.63 0.02 . 1 . . . . 77 VAL HG1 . 15848 1 803 . 1 1 77 77 VAL HG13 H 1 0.63 0.02 . 1 . . . . 77 VAL HG1 . 15848 1 804 . 1 1 77 77 VAL HG21 H 1 0.83 0.02 . 1 . . . . 77 VAL HG2 . 15848 1 805 . 1 1 77 77 VAL HG22 H 1 0.83 0.02 . 1 . . . . 77 VAL HG2 . 15848 1 806 . 1 1 77 77 VAL HG23 H 1 0.83 0.02 . 1 . . . . 77 VAL HG2 . 15848 1 807 . 1 1 77 77 VAL CA C 13 66.4 0.2 . 1 . . . . 77 VAL CA . 15848 1 808 . 1 1 77 77 VAL CB C 13 31.1 0.2 . 1 . . . . 77 VAL CB . 15848 1 809 . 1 1 77 77 VAL CG1 C 13 22.6 0.2 . 1 . . . . 77 VAL CG1 . 15848 1 810 . 1 1 77 77 VAL CG2 C 13 22.7 0.2 . 1 . . . . 77 VAL CG2 . 15848 1 811 . 1 1 77 77 VAL N N 15 122.2 0.2 . 1 . . . . 77 VAL N . 15848 1 812 . 1 1 78 78 GLY H H 1 9.59 0.02 . 1 . . . . 78 GLY H . 15848 1 813 . 1 1 78 78 GLY HA2 H 1 3.17 0.02 . 2 . . . . 78 GLY HA2 . 15848 1 814 . 1 1 78 78 GLY HA3 H 1 3.48 0.02 . 2 . . . . 78 GLY HA3 . 15848 1 815 . 1 1 78 78 GLY CA C 13 47.5 0.2 . 1 . . . . 78 GLY CA . 15848 1 816 . 1 1 78 78 GLY N N 15 110.4 0.2 . 1 . . . . 78 GLY N . 15848 1 817 . 1 1 79 79 GLN H H 1 9.69 0.02 . 1 . . . . 79 GLN H . 15848 1 818 . 1 1 79 79 GLN HA H 1 3.89 0.02 . 1 . . . . 79 GLN HA . 15848 1 819 . 1 1 79 79 GLN HB2 H 1 1.96 0.02 . 2 . . . . 79 GLN HB2 . 15848 1 820 . 1 1 79 79 GLN HB3 H 1 2.35 0.02 . 2 . . . . 79 GLN HB3 . 15848 1 821 . 1 1 79 79 GLN HG2 H 1 2.11 0.02 . 2 . . . . 79 GLN HG2 . 15848 1 822 . 1 1 79 79 GLN HG3 H 1 2.14 0.02 . 2 . . . . 79 GLN HG3 . 15848 1 823 . 1 1 79 79 GLN CA C 13 59.4 0.2 . 1 . . . . 79 GLN CA . 15848 1 824 . 1 1 79 79 GLN CB C 13 28.1 0.2 . 1 . . . . 79 GLN CB . 15848 1 825 . 1 1 79 79 GLN CG C 13 33.2 0.2 . 1 . . . . 79 GLN CG . 15848 1 826 . 1 1 79 79 GLN N N 15 122.6 0.2 . 1 . . . . 79 GLN N . 15848 1 827 . 1 1 80 80 TYR H H 1 7.83 0.02 . 1 . . . . 80 TYR H . 15848 1 828 . 1 1 80 80 TYR HA H 1 4.38 0.02 . 1 . . . . 80 TYR HA . 15848 1 829 . 1 1 80 80 TYR HB2 H 1 2.76 0.02 . 2 . . . . 80 TYR HB2 . 15848 1 830 . 1 1 80 80 TYR HB3 H 1 3.16 0.02 . 2 . . . . 80 TYR HB3 . 15848 1 831 . 1 1 80 80 TYR HD1 H 1 7.01 0.02 . 3 . . . . 80 TYR HD1 . 15848 1 832 . 1 1 80 80 TYR HE1 H 1 6.69 0.02 . 3 . . . . 80 TYR HE1 . 15848 1 833 . 1 1 80 80 TYR CA C 13 60.1 0.2 . 1 . . . . 80 TYR CA . 15848 1 834 . 1 1 80 80 TYR CB C 13 38.6 0.2 . 1 . . . . 80 TYR CB . 15848 1 835 . 1 1 80 80 TYR CD1 C 13 132.7 0.2 . 3 . . . . 80 TYR CD1 . 15848 1 836 . 1 1 80 80 TYR CE1 C 13 118.1 0.2 . 3 . . . . 80 TYR CE1 . 15848 1 837 . 1 1 80 80 TYR N N 15 119.5 0.2 . 1 . . . . 80 TYR N . 15848 1 838 . 1 1 81 81 LEU H H 1 8.40 0.02 . 1 . . . . 81 LEU H . 15848 1 839 . 1 1 81 81 LEU HA H 1 3.66 0.02 . 1 . . . . 81 LEU HA . 15848 1 840 . 1 1 81 81 LEU HB2 H 1 1.14 0.02 . 2 . . . . 81 LEU HB2 . 15848 1 841 . 1 1 81 81 LEU HB3 H 1 2.17 0.02 . 2 . . . . 81 LEU HB3 . 15848 1 842 . 1 1 81 81 LEU HD11 H 1 0.63 0.02 . 1 . . . . 81 LEU HD1 . 15848 1 843 . 1 1 81 81 LEU HD12 H 1 0.63 0.02 . 1 . . . . 81 LEU HD1 . 15848 1 844 . 1 1 81 81 LEU HD13 H 1 0.63 0.02 . 1 . . . . 81 LEU HD1 . 15848 1 845 . 1 1 81 81 LEU HD21 H 1 0.47 0.02 . 1 . . . . 81 LEU HD2 . 15848 1 846 . 1 1 81 81 LEU HD22 H 1 0.47 0.02 . 1 . . . . 81 LEU HD2 . 15848 1 847 . 1 1 81 81 LEU HD23 H 1 0.47 0.02 . 1 . . . . 81 LEU HD2 . 15848 1 848 . 1 1 81 81 LEU HG H 1 1.09 0.02 . 1 . . . . 81 LEU HG . 15848 1 849 . 1 1 81 81 LEU CA C 13 58.1 0.2 . 1 . . . . 81 LEU CA . 15848 1 850 . 1 1 81 81 LEU CB C 13 42.0 0.2 . 1 . . . . 81 LEU CB . 15848 1 851 . 1 1 81 81 LEU CD1 C 13 23.8 0.2 . 1 . . . . 81 LEU CD1 . 15848 1 852 . 1 1 81 81 LEU CD2 C 13 26.7 0.2 . 1 . . . . 81 LEU CD2 . 15848 1 853 . 1 1 81 81 LEU N N 15 117.0 0.2 . 1 . . . . 81 LEU N . 15848 1 854 . 1 1 82 82 LEU H H 1 8.13 0.02 . 1 . . . . 82 LEU H . 15848 1 855 . 1 1 82 82 LEU HA H 1 3.64 0.02 . 1 . . . . 82 LEU HA . 15848 1 856 . 1 1 82 82 LEU HB2 H 1 1.37 0.02 . 2 . . . . 82 LEU HB2 . 15848 1 857 . 1 1 82 82 LEU HB3 H 1 1.50 0.02 . 2 . . . . 82 LEU HB3 . 15848 1 858 . 1 1 82 82 LEU HD11 H 1 0.59 0.02 . 1 . . . . 82 LEU HD1 . 15848 1 859 . 1 1 82 82 LEU HD12 H 1 0.59 0.02 . 1 . . . . 82 LEU HD1 . 15848 1 860 . 1 1 82 82 LEU HD13 H 1 0.59 0.02 . 1 . . . . 82 LEU HD1 . 15848 1 861 . 1 1 82 82 LEU HD21 H 1 0.55 0.02 . 1 . . . . 82 LEU HD2 . 15848 1 862 . 1 1 82 82 LEU HD22 H 1 0.55 0.02 . 1 . . . . 82 LEU HD2 . 15848 1 863 . 1 1 82 82 LEU HD23 H 1 0.55 0.02 . 1 . . . . 82 LEU HD2 . 15848 1 864 . 1 1 82 82 LEU HG H 1 1.52 0.02 . 1 . . . . 82 LEU HG . 15848 1 865 . 1 1 82 82 LEU CA C 13 57.7 0.2 . 1 . . . . 82 LEU CA . 15848 1 866 . 1 1 82 82 LEU CB C 13 41.0 0.2 . 1 . . . . 82 LEU CB . 15848 1 867 . 1 1 82 82 LEU CD1 C 13 25.3 0.2 . 1 . . . . 82 LEU CD1 . 15848 1 868 . 1 1 82 82 LEU CD2 C 13 24.7 0.2 . 1 . . . . 82 LEU CD2 . 15848 1 869 . 1 1 82 82 LEU N N 15 116.3 0.2 . 1 . . . . 82 LEU N . 15848 1 870 . 1 1 83 83 GLU H H 1 8.74 0.02 . 1 . . . . 83 GLU H . 15848 1 871 . 1 1 83 83 GLU HA H 1 3.67 0.02 . 1 . . . . 83 GLU HA . 15848 1 872 . 1 1 83 83 GLU HB2 H 1 1.91 0.02 . 2 . . . . 83 GLU HB2 . 15848 1 873 . 1 1 83 83 GLU HB3 H 1 2.21 0.02 . 2 . . . . 83 GLU HB3 . 15848 1 874 . 1 1 83 83 GLU HG2 H 1 2.21 0.02 . 2 . . . . 83 GLU HG2 . 15848 1 875 . 1 1 83 83 GLU HG3 H 1 2.60 0.02 . 2 . . . . 83 GLU HG3 . 15848 1 876 . 1 1 83 83 GLU CA C 13 59.9 0.2 . 1 . . . . 83 GLU CA . 15848 1 877 . 1 1 83 83 GLU CB C 13 28.4 0.2 . 1 . . . . 83 GLU CB . 15848 1 878 . 1 1 83 83 GLU CG C 13 35.8 0.2 . 1 . . . . 83 GLU CG . 15848 1 879 . 1 1 83 83 GLU N N 15 117.5 0.2 . 1 . . . . 83 GLU N . 15848 1 880 . 1 1 84 84 GLU H H 1 8.02 0.02 . 1 . . . . 84 GLU H . 15848 1 881 . 1 1 84 84 GLU HA H 1 3.93 0.02 . 1 . . . . 84 GLU HA . 15848 1 882 . 1 1 84 84 GLU HB2 H 1 1.66 0.02 . 2 . . . . 84 GLU HB2 . 15848 1 883 . 1 1 84 84 GLU HB3 H 1 1.84 0.02 . 2 . . . . 84 GLU HB3 . 15848 1 884 . 1 1 84 84 GLU CA C 13 58.0 0.2 . 1 . . . . 84 GLU CA . 15848 1 885 . 1 1 84 84 GLU CB C 13 29.6 0.2 . 1 . . . . 84 GLU CB . 15848 1 886 . 1 1 84 84 GLU CG C 13 36.6 0.2 . 1 . . . . 84 GLU CG . 15848 1 887 . 1 1 84 84 GLU N N 15 117.7 0.2 . 1 . . . . 84 GLU N . 15848 1 888 . 1 1 85 85 VAL H H 1 7.94 0.02 . 1 . . . . 85 VAL H . 15848 1 889 . 1 1 85 85 VAL HA H 1 2.47 0.02 . 1 . . . . 85 VAL HA . 15848 1 890 . 1 1 85 85 VAL HB H 1 1.74 0.02 . 1 . . . . 85 VAL HB . 15848 1 891 . 1 1 85 85 VAL HG11 H 1 0.17 0.02 . 1 . . . . 85 VAL HG1 . 15848 1 892 . 1 1 85 85 VAL HG12 H 1 0.17 0.02 . 1 . . . . 85 VAL HG1 . 15848 1 893 . 1 1 85 85 VAL HG13 H 1 0.17 0.02 . 1 . . . . 85 VAL HG1 . 15848 1 894 . 1 1 85 85 VAL HG21 H 1 0.21 0.02 . 1 . . . . 85 VAL HG2 . 15848 1 895 . 1 1 85 85 VAL HG22 H 1 0.21 0.02 . 1 . . . . 85 VAL HG2 . 15848 1 896 . 1 1 85 85 VAL HG23 H 1 0.21 0.02 . 1 . . . . 85 VAL HG2 . 15848 1 897 . 1 1 85 85 VAL CA C 13 67.5 0.2 . 1 . . . . 85 VAL CA . 15848 1 898 . 1 1 85 85 VAL CB C 13 30.7 0.2 . 1 . . . . 85 VAL CB . 15848 1 899 . 1 1 85 85 VAL CG1 C 13 21.9 0.2 . 1 . . . . 85 VAL CG1 . 15848 1 900 . 1 1 85 85 VAL CG2 C 13 22.8 0.2 . 1 . . . . 85 VAL CG2 . 15848 1 901 . 1 1 85 85 VAL N N 15 123.4 0.2 . 1 . . . . 85 VAL N . 15848 1 902 . 1 1 86 86 LEU H H 1 7.78 0.02 . 1 . . . . 86 LEU H . 15848 1 903 . 1 1 86 86 LEU HA H 1 3.63 0.02 . 1 . . . . 86 LEU HA . 15848 1 904 . 1 1 86 86 LEU HB2 H 1 1.40 0.02 . 2 . . . . 86 LEU HB2 . 15848 1 905 . 1 1 86 86 LEU HB3 H 1 1.45 0.02 . 2 . . . . 86 LEU HB3 . 15848 1 906 . 1 1 86 86 LEU HD11 H 1 0.04 0.02 . 1 . . . . 86 LEU HD1 . 15848 1 907 . 1 1 86 86 LEU HD12 H 1 0.04 0.02 . 1 . . . . 86 LEU HD1 . 15848 1 908 . 1 1 86 86 LEU HD13 H 1 0.04 0.02 . 1 . . . . 86 LEU HD1 . 15848 1 909 . 1 1 86 86 LEU HD21 H 1 -0.09 0.02 . 1 . . . . 86 LEU HD2 . 15848 1 910 . 1 1 86 86 LEU HD22 H 1 -0.09 0.02 . 1 . . . . 86 LEU HD2 . 15848 1 911 . 1 1 86 86 LEU HD23 H 1 -0.09 0.02 . 1 . . . . 86 LEU HD2 . 15848 1 912 . 1 1 86 86 LEU HG H 1 1.20 0.02 . 1 . . . . 86 LEU HG . 15848 1 913 . 1 1 86 86 LEU CA C 13 59.0 0.2 . 1 . . . . 86 LEU CA . 15848 1 914 . 1 1 86 86 LEU CB C 13 39.8 0.2 . 1 . . . . 86 LEU CB . 15848 1 915 . 1 1 86 86 LEU CD1 C 13 22.6 0.2 . 1 . . . . 86 LEU CD1 . 15848 1 916 . 1 1 86 86 LEU CD2 C 13 22.3 0.2 . 1 . . . . 86 LEU CD2 . 15848 1 917 . 1 1 86 86 LEU CG C 13 28.1 0.2 . 1 . . . . 86 LEU CG . 15848 1 918 . 1 1 86 86 LEU N N 15 120.2 0.2 . 1 . . . . 86 LEU N . 15848 1 919 . 1 1 87 87 ARG H H 1 7.99 0.02 . 1 . . . . 87 ARG H . 15848 1 920 . 1 1 87 87 ARG HA H 1 3.91 0.02 . 1 . . . . 87 ARG HA . 15848 1 921 . 1 1 87 87 ARG HB2 H 1 1.72 0.02 . 2 . . . . 87 ARG HB2 . 15848 1 922 . 1 1 87 87 ARG HB3 H 1 1.81 0.02 . 2 . . . . 87 ARG HB3 . 15848 1 923 . 1 1 87 87 ARG CA C 13 58.8 0.2 . 1 . . . . 87 ARG CA . 15848 1 924 . 1 1 87 87 ARG CB C 13 30.7 0.2 . 1 . . . . 87 ARG CB . 15848 1 925 . 1 1 87 87 ARG N N 15 118.9 0.2 . 1 . . . . 87 ARG N . 15848 1 926 . 1 1 88 88 ASN H H 1 7.75 0.02 . 1 . . . . 88 ASN H . 15848 1 927 . 1 1 88 88 ASN HA H 1 4.65 0.02 . 1 . . . . 88 ASN HA . 15848 1 928 . 1 1 88 88 ASN HB2 H 1 2.71 0.02 . 2 . . . . 88 ASN HB2 . 15848 1 929 . 1 1 88 88 ASN HB3 H 1 2.79 0.02 . 2 . . . . 88 ASN HB3 . 15848 1 930 . 1 1 88 88 ASN CA C 13 54.3 0.2 . 1 . . . . 88 ASN CA . 15848 1 931 . 1 1 88 88 ASN CB C 13 39.6 0.2 . 1 . . . . 88 ASN CB . 15848 1 932 . 1 1 88 88 ASN N N 15 113.2 0.2 . 1 . . . . 88 ASN N . 15848 1 933 . 1 1 89 89 ASN H H 1 7.32 0.02 . 1 . . . . 89 ASN H . 15848 1 934 . 1 1 89 89 ASN HA H 1 5.31 0.02 . 1 . . . . 89 ASN HA . 15848 1 935 . 1 1 89 89 ASN HB2 H 1 2.78 0.02 . 2 . . . . 89 ASN HB2 . 15848 1 936 . 1 1 89 89 ASN HB3 H 1 2.95 0.02 . 2 . . . . 89 ASN HB3 . 15848 1 937 . 1 1 89 89 ASN CA C 13 52.7 0.2 . 1 . . . . 89 ASN CA . 15848 1 938 . 1 1 89 89 ASN CB C 13 41.4 0.2 . 1 . . . . 89 ASN CB . 15848 1 939 . 1 1 89 89 ASN N N 15 118.0 0.2 . 1 . . . . 89 ASN N . 15848 1 940 . 1 1 90 90 PRO HA H 1 4.53 0.02 . 1 . . . . 90 PRO HA . 15848 1 941 . 1 1 90 90 PRO HB2 H 1 2.06 0.02 . 2 . . . . 90 PRO HB2 . 15848 1 942 . 1 1 90 90 PRO HB3 H 1 2.31 0.02 . 2 . . . . 90 PRO HB3 . 15848 1 943 . 1 1 90 90 PRO HD2 H 1 3.51 0.02 . 2 . . . . 90 PRO HD2 . 15848 1 944 . 1 1 90 90 PRO HD3 H 1 3.67 0.02 . 2 . . . . 90 PRO HD3 . 15848 1 945 . 1 1 90 90 PRO HG2 H 1 1.92 0.02 . 2 . . . . 90 PRO HG2 . 15848 1 946 . 1 1 90 90 PRO HG3 H 1 2.08 0.02 . 2 . . . . 90 PRO HG3 . 15848 1 947 . 1 1 90 90 PRO CA C 13 64.6 0.2 . 1 . . . . 90 PRO CA . 15848 1 948 . 1 1 90 90 PRO CB C 13 31.8 0.2 . 1 . . . . 90 PRO CB . 15848 1 949 . 1 1 90 90 PRO CD C 13 51.0 0.2 . 1 . . . . 90 PRO CD . 15848 1 950 . 1 1 90 90 PRO CG C 13 27.2 0.2 . 1 . . . . 90 PRO CG . 15848 1 951 . 1 1 91 91 GLY H H 1 8.93 0.02 . 1 . . . . 91 GLY H . 15848 1 952 . 1 1 91 91 GLY HA2 H 1 3.61 0.02 . 2 . . . . 91 GLY HA2 . 15848 1 953 . 1 1 91 91 GLY HA3 H 1 3.95 0.02 . 2 . . . . 91 GLY HA3 . 15848 1 954 . 1 1 91 91 GLY CA C 13 45.0 0.2 . 1 . . . . 91 GLY CA . 15848 1 955 . 1 1 91 91 GLY N N 15 108.6 0.2 . 1 . . . . 91 GLY N . 15848 1 956 . 1 1 92 92 VAL H H 1 7.23 0.02 . 1 . . . . 92 VAL H . 15848 1 957 . 1 1 92 92 VAL HA H 1 3.54 0.02 . 1 . . . . 92 VAL HA . 15848 1 958 . 1 1 92 92 VAL HB H 1 1.72 0.02 . 1 . . . . 92 VAL HB . 15848 1 959 . 1 1 92 92 VAL HG11 H 1 -0.78 0.02 . 1 . . . . 92 VAL HG1 . 15848 1 960 . 1 1 92 92 VAL HG12 H 1 -0.78 0.02 . 1 . . . . 92 VAL HG1 . 15848 1 961 . 1 1 92 92 VAL HG13 H 1 -0.78 0.02 . 1 . . . . 92 VAL HG1 . 15848 1 962 . 1 1 92 92 VAL HG21 H 1 0.37 0.02 . 1 . . . . 92 VAL HG2 . 15848 1 963 . 1 1 92 92 VAL HG22 H 1 0.37 0.02 . 1 . . . . 92 VAL HG2 . 15848 1 964 . 1 1 92 92 VAL HG23 H 1 0.37 0.02 . 1 . . . . 92 VAL HG2 . 15848 1 965 . 1 1 92 92 VAL CA C 13 62.4 0.2 . 1 . . . . 92 VAL CA . 15848 1 966 . 1 1 92 92 VAL CB C 13 31.6 0.2 . 1 . . . . 92 VAL CB . 15848 1 967 . 1 1 92 92 VAL CG1 C 13 19.3 0.2 . 1 . . . . 92 VAL CG1 . 15848 1 968 . 1 1 92 92 VAL CG2 C 13 22.0 0.2 . 1 . . . . 92 VAL CG2 . 15848 1 969 . 1 1 92 92 VAL N N 15 121.9 0.2 . 1 . . . . 92 VAL N . 15848 1 970 . 1 1 93 93 SER H H 1 8.88 0.02 . 1 . . . . 93 SER H . 15848 1 971 . 1 1 93 93 SER HA H 1 4.59 0.02 . 1 . . . . 93 SER HA . 15848 1 972 . 1 1 93 93 SER HB2 H 1 3.76 0.02 . 2 . . . . 93 SER HB2 . 15848 1 973 . 1 1 93 93 SER HB3 H 1 3.98 0.02 . 2 . . . . 93 SER HB3 . 15848 1 974 . 1 1 93 93 SER CA C 13 57.9 0.2 . 1 . . . . 93 SER CA . 15848 1 975 . 1 1 93 93 SER CB C 13 64.6 0.2 . 1 . . . . 93 SER CB . 15848 1 976 . 1 1 93 93 SER N N 15 121.4 0.2 . 1 . . . . 93 SER N . 15848 1 977 . 1 1 94 94 CYS H H 1 7.33 0.02 . 1 . . . . 94 CYS H . 15848 1 978 . 1 1 94 94 CYS HA H 1 5.16 0.02 . 1 . . . . 94 CYS HA . 15848 1 979 . 1 1 94 94 CYS HB2 H 1 2.78 0.02 . 2 . . . . 94 CYS HB2 . 15848 1 980 . 1 1 94 94 CYS HB3 H 1 2.83 0.02 . 2 . . . . 94 CYS HB3 . 15848 1 981 . 1 1 94 94 CYS CA C 13 58.0 0.2 . 1 . . . . 94 CYS CA . 15848 1 982 . 1 1 94 94 CYS CB C 13 29.0 0.2 . 1 . . . . 94 CYS CB . 15848 1 983 . 1 1 94 94 CYS N N 15 122.9 0.2 . 1 . . . . 94 CYS N . 15848 1 984 . 1 1 95 95 TRP H H 1 9.03 0.02 . 1 . . . . 95 TRP H . 15848 1 985 . 1 1 95 95 TRP HA H 1 5.50 0.02 . 1 . . . . 95 TRP HA . 15848 1 986 . 1 1 95 95 TRP HB2 H 1 2.96 0.02 . 2 . . . . 95 TRP HB2 . 15848 1 987 . 1 1 95 95 TRP HB3 H 1 3.20 0.02 . 2 . . . . 95 TRP HB3 . 15848 1 988 . 1 1 95 95 TRP HD1 H 1 6.96 0.02 . 1 . . . . 95 TRP HD1 . 15848 1 989 . 1 1 95 95 TRP HE1 H 1 10.19 0.02 . 1 . . . . 95 TRP HE1 . 15848 1 990 . 1 1 95 95 TRP HH2 H 1 6.75 0.02 . 1 . . . . 95 TRP HH2 . 15848 1 991 . 1 1 95 95 TRP HZ2 H 1 7.60 0.02 . 1 . . . . 95 TRP HZ2 . 15848 1 992 . 1 1 95 95 TRP CA C 13 55.6 0.2 . 1 . . . . 95 TRP CA . 15848 1 993 . 1 1 95 95 TRP CB C 13 33.6 0.2 . 1 . . . . 95 TRP CB . 15848 1 994 . 1 1 95 95 TRP CD1 C 13 126.2 0.2 . 1 . . . . 95 TRP CD1 . 15848 1 995 . 1 1 95 95 TRP CH2 C 13 122.6 0.2 . 1 . . . . 95 TRP CH2 . 15848 1 996 . 1 1 95 95 TRP CZ2 C 13 114.6 0.2 . 1 . . . . 95 TRP CZ2 . 15848 1 997 . 1 1 95 95 TRP N N 15 126.8 0.2 . 1 . . . . 95 TRP N . 15848 1 998 . 1 1 95 95 TRP NE1 N 15 130.8 0.2 . 1 . . . . 95 TRP NE1 . 15848 1 999 . 1 1 96 96 TRP H H 1 9.02 0.02 . 1 . . . . 96 TRP H . 15848 1 1000 . 1 1 96 96 TRP HA H 1 5.91 0.02 . 1 . . . . 96 TRP HA . 15848 1 1001 . 1 1 96 96 TRP HB2 H 1 3.18 0.02 . 2 . . . . 96 TRP HB2 . 15848 1 1002 . 1 1 96 96 TRP HB3 H 1 3.44 0.02 . 2 . . . . 96 TRP HB3 . 15848 1 1003 . 1 1 96 96 TRP HD1 H 1 7.16 0.02 . 1 . . . . 96 TRP HD1 . 15848 1 1004 . 1 1 96 96 TRP HE1 H 1 10.02 0.02 . 1 . . . . 96 TRP HE1 . 15848 1 1005 . 1 1 96 96 TRP HH2 H 1 6.89 0.02 . 1 . . . . 96 TRP HH2 . 15848 1 1006 . 1 1 96 96 TRP HZ2 H 1 7.21 0.02 . 1 . . . . 96 TRP HZ2 . 15848 1 1007 . 1 1 96 96 TRP CA C 13 55.6 0.2 . 1 . . . . 96 TRP CA . 15848 1 1008 . 1 1 96 96 TRP CB C 13 34.0 0.2 . 1 . . . . 96 TRP CB . 15848 1 1009 . 1 1 96 96 TRP CD1 C 13 127.3 0.2 . 1 . . . . 96 TRP CD1 . 15848 1 1010 . 1 1 96 96 TRP CH2 C 13 124.2 0.2 . 1 . . . . 96 TRP CH2 . 15848 1 1011 . 1 1 96 96 TRP CZ2 C 13 114.0 0.2 . 1 . . . . 96 TRP CZ2 . 15848 1 1012 . 1 1 96 96 TRP N N 15 123.0 0.2 . 1 . . . . 96 TRP N . 15848 1 1013 . 1 1 96 96 TRP NE1 N 15 127.9 0.2 . 1 . . . . 96 TRP NE1 . 15848 1 1014 . 1 1 97 97 MET H H 1 8.61 0.02 . 1 . . . . 97 MET H . 15848 1 1015 . 1 1 97 97 MET HA H 1 4.86 0.02 . 1 . . . . 97 MET HA . 15848 1 1016 . 1 1 97 97 MET HB2 H 1 1.68 0.02 . 2 . . . . 97 MET HB2 . 15848 1 1017 . 1 1 97 97 MET HB3 H 1 2.06 0.02 . 2 . . . . 97 MET HB3 . 15848 1 1018 . 1 1 97 97 MET HE1 H 1 1.83 0.02 . 1 . . . . 97 MET HE . 15848 1 1019 . 1 1 97 97 MET HE2 H 1 1.83 0.02 . 1 . . . . 97 MET HE . 15848 1 1020 . 1 1 97 97 MET HE3 H 1 1.83 0.02 . 1 . . . . 97 MET HE . 15848 1 1021 . 1 1 97 97 MET HG2 H 1 2.62 0.02 . 2 . . . . 97 MET HG2 . 15848 1 1022 . 1 1 97 97 MET HG3 H 1 2.68 0.02 . 2 . . . . 97 MET HG3 . 15848 1 1023 . 1 1 97 97 MET CA C 13 54.1 0.2 . 1 . . . . 97 MET CA . 15848 1 1024 . 1 1 97 97 MET CB C 13 37.7 0.2 . 1 . . . . 97 MET CB . 15848 1 1025 . 1 1 97 97 MET CE C 13 18.3 0.2 . 1 . . . . 97 MET CE . 15848 1 1026 . 1 1 97 97 MET CG C 13 30.9 0.2 . 1 . . . . 97 MET CG . 15848 1 1027 . 1 1 97 97 MET N N 15 126.6 0.2 . 1 . . . . 97 MET N . 15848 1 1028 . 1 1 98 98 ALA H H 1 8.78 0.02 . 1 . . . . 98 ALA H . 15848 1 1029 . 1 1 98 98 ALA HA H 1 4.48 0.02 . 1 . . . . 98 ALA HA . 15848 1 1030 . 1 1 98 98 ALA HB1 H 1 1.77 0.02 . 1 . . . . 98 ALA HB . 15848 1 1031 . 1 1 98 98 ALA HB2 H 1 1.77 0.02 . 1 . . . . 98 ALA HB . 15848 1 1032 . 1 1 98 98 ALA HB3 H 1 1.77 0.02 . 1 . . . . 98 ALA HB . 15848 1 1033 . 1 1 98 98 ALA CA C 13 52.1 0.2 . 1 . . . . 98 ALA CA . 15848 1 1034 . 1 1 98 98 ALA CB C 13 20.2 0.2 . 1 . . . . 98 ALA CB . 15848 1 1035 . 1 1 98 98 ALA N N 15 128.7 0.2 . 1 . . . . 98 ALA N . 15848 1 1036 . 1 1 99 99 ASP H H 1 8.06 0.02 . 1 . . . . 99 ASP H . 15848 1 1037 . 1 1 99 99 ASP HA H 1 4.61 0.02 . 1 . . . . 99 ASP HA . 15848 1 1038 . 1 1 99 99 ASP HB2 H 1 1.80 0.02 . 2 . . . . 99 ASP HB2 . 15848 1 1039 . 1 1 99 99 ASP HB3 H 1 2.63 0.02 . 2 . . . . 99 ASP HB3 . 15848 1 1040 . 1 1 99 99 ASP CA C 13 53.1 0.2 . 1 . . . . 99 ASP CA . 15848 1 1041 . 1 1 99 99 ASP CB C 13 40.2 0.2 . 1 . . . . 99 ASP CB . 15848 1 1042 . 1 1 99 99 ASP N N 15 118.7 0.2 . 1 . . . . 99 ASP N . 15848 1 1043 . 1 1 100 100 ALA H H 1 6.89 0.02 . 1 . . . . 100 ALA H . 15848 1 1044 . 1 1 100 100 ALA HA H 1 4.22 0.02 . 1 . . . . 100 ALA HA . 15848 1 1045 . 1 1 100 100 ALA HB1 H 1 1.39 0.02 . 1 . . . . 100 ALA HB . 15848 1 1046 . 1 1 100 100 ALA HB2 H 1 1.39 0.02 . 1 . . . . 100 ALA HB . 15848 1 1047 . 1 1 100 100 ALA HB3 H 1 1.39 0.02 . 1 . . . . 100 ALA HB . 15848 1 1048 . 1 1 100 100 ALA CA C 13 53.3 0.2 . 1 . . . . 100 ALA CA . 15848 1 1049 . 1 1 100 100 ALA CB C 13 18.7 0.2 . 1 . . . . 100 ALA CB . 15848 1 1050 . 1 1 100 100 ALA N N 15 124.1 0.2 . 1 . . . . 100 ALA N . 15848 1 1051 . 1 1 101 101 GLY H H 1 8.84 0.02 . 1 . . . . 101 GLY H . 15848 1 1052 . 1 1 101 101 GLY HA2 H 1 3.73 0.02 . 2 . . . . 101 GLY HA2 . 15848 1 1053 . 1 1 101 101 GLY HA3 H 1 4.04 0.02 . 2 . . . . 101 GLY HA3 . 15848 1 1054 . 1 1 101 101 GLY CA C 13 45.9 0.2 . 1 . . . . 101 GLY CA . 15848 1 1055 . 1 1 101 101 GLY N N 15 111.3 0.2 . 1 . . . . 101 GLY N . 15848 1 1056 . 1 1 102 102 VAL H H 1 7.49 0.02 . 1 . . . . 102 VAL H . 15848 1 1057 . 1 1 102 102 VAL HA H 1 4.03 0.02 . 1 . . . . 102 VAL HA . 15848 1 1058 . 1 1 102 102 VAL HB H 1 2.16 0.02 . 1 . . . . 102 VAL HB . 15848 1 1059 . 1 1 102 102 VAL HG11 H 1 0.87 0.02 . 1 . . . . 102 VAL HG1 . 15848 1 1060 . 1 1 102 102 VAL HG12 H 1 0.87 0.02 . 1 . . . . 102 VAL HG1 . 15848 1 1061 . 1 1 102 102 VAL HG13 H 1 0.87 0.02 . 1 . . . . 102 VAL HG1 . 15848 1 1062 . 1 1 102 102 VAL HG21 H 1 1.01 0.02 . 1 . . . . 102 VAL HG2 . 15848 1 1063 . 1 1 102 102 VAL HG22 H 1 1.01 0.02 . 1 . . . . 102 VAL HG2 . 15848 1 1064 . 1 1 102 102 VAL HG23 H 1 1.01 0.02 . 1 . . . . 102 VAL HG2 . 15848 1 1065 . 1 1 102 102 VAL CA C 13 62.4 0.2 . 1 . . . . 102 VAL CA . 15848 1 1066 . 1 1 102 102 VAL CB C 13 32.0 0.2 . 1 . . . . 102 VAL CB . 15848 1 1067 . 1 1 102 102 VAL CG1 C 13 22.1 0.2 . 1 . . . . 102 VAL CG1 . 15848 1 1068 . 1 1 102 102 VAL CG2 C 13 22.4 0.2 . 1 . . . . 102 VAL CG2 . 15848 1 1069 . 1 1 102 102 VAL N N 15 118.6 0.2 . 1 . . . . 102 VAL N . 15848 1 1070 . 1 1 103 103 GLU H H 1 8.75 0.02 . 1 . . . . 103 GLU H . 15848 1 1071 . 1 1 103 103 GLU HA H 1 4.08 0.02 . 1 . . . . 103 GLU HA . 15848 1 1072 . 1 1 103 103 GLU HB2 H 1 2.10 0.02 . 2 . . . . 103 GLU HB2 . 15848 1 1073 . 1 1 103 103 GLU HB3 H 1 2.13 0.02 . 2 . . . . 103 GLU HB3 . 15848 1 1074 . 1 1 103 103 GLU HG2 H 1 2.41 0.02 . 2 . . . . 103 GLU HG2 . 15848 1 1075 . 1 1 103 103 GLU HG3 H 1 2.52 0.02 . 2 . . . . 103 GLU HG3 . 15848 1 1076 . 1 1 103 103 GLU CA C 13 58.8 0.2 . 1 . . . . 103 GLU CA . 15848 1 1077 . 1 1 103 103 GLU CB C 13 30.2 0.2 . 1 . . . . 103 GLU CB . 15848 1 1078 . 1 1 103 103 GLU CG C 13 36.1 0.2 . 1 . . . . 103 GLU CG . 15848 1 1079 . 1 1 103 103 GLU N N 15 127.6 0.2 . 1 . . . . 103 GLU N . 15848 1 1080 . 1 1 104 104 ASP H H 1 8.18 0.02 . 1 . . . . 104 ASP H . 15848 1 1081 . 1 1 104 104 ASP HA H 1 4.82 0.02 . 1 . . . . 104 ASP HA . 15848 1 1082 . 1 1 104 104 ASP HB2 H 1 2.44 0.02 . 2 . . . . 104 ASP HB2 . 15848 1 1083 . 1 1 104 104 ASP HB3 H 1 2.83 0.02 . 2 . . . . 104 ASP HB3 . 15848 1 1084 . 1 1 104 104 ASP CA C 13 52.9 0.2 . 1 . . . . 104 ASP CA . 15848 1 1085 . 1 1 104 104 ASP CB C 13 42.2 0.2 . 1 . . . . 104 ASP CB . 15848 1 1086 . 1 1 104 104 ASP N N 15 117.6 0.2 . 1 . . . . 104 ASP N . 15848 1 1087 . 1 1 105 105 ARG H H 1 9.36 0.02 . 1 . . . . 105 ARG H . 15848 1 1088 . 1 1 105 105 ARG HA H 1 3.84 0.02 . 1 . . . . 105 ARG HA . 15848 1 1089 . 1 1 105 105 ARG HB2 H 1 1.94 0.02 . 2 . . . . 105 ARG HB2 . 15848 1 1090 . 1 1 105 105 ARG HB3 H 1 1.96 0.02 . 2 . . . . 105 ARG HB3 . 15848 1 1091 . 1 1 105 105 ARG CA C 13 60.2 0.2 . 1 . . . . 105 ARG CA . 15848 1 1092 . 1 1 105 105 ARG CB C 13 29.9 0.2 . 1 . . . . 105 ARG CB . 15848 1 1093 . 1 1 105 105 ARG CD C 13 43.0 0.2 . 1 . . . . 105 ARG CD . 15848 1 1094 . 1 1 105 105 ARG N N 15 128.4 0.2 . 1 . . . . 105 ARG N . 15848 1 1095 . 1 1 106 106 GLY H H 1 8.62 0.02 . 1 . . . . 106 GLY H . 15848 1 1096 . 1 1 106 106 GLY HA2 H 1 3.84 0.02 . 2 . . . . 106 GLY HA2 . 15848 1 1097 . 1 1 106 106 GLY HA3 H 1 4.01 0.02 . 2 . . . . 106 GLY HA3 . 15848 1 1098 . 1 1 106 106 GLY CA C 13 47.2 0.2 . 1 . . . . 106 GLY CA . 15848 1 1099 . 1 1 106 106 GLY N N 15 110.6 0.2 . 1 . . . . 106 GLY N . 15848 1 1100 . 1 1 107 107 VAL H H 1 7.89 0.02 . 1 . . . . 107 VAL H . 15848 1 1101 . 1 1 107 107 VAL HA H 1 2.98 0.02 . 1 . . . . 107 VAL HA . 15848 1 1102 . 1 1 107 107 VAL HB H 1 1.69 0.02 . 1 . . . . 107 VAL HB . 15848 1 1103 . 1 1 107 107 VAL HG11 H 1 0.47 0.02 . 1 . . . . 107 VAL HG1 . 15848 1 1104 . 1 1 107 107 VAL HG12 H 1 0.47 0.02 . 1 . . . . 107 VAL HG1 . 15848 1 1105 . 1 1 107 107 VAL HG13 H 1 0.47 0.02 . 1 . . . . 107 VAL HG1 . 15848 1 1106 . 1 1 107 107 VAL HG21 H 1 0.92 0.02 . 1 . . . . 107 VAL HG2 . 15848 1 1107 . 1 1 107 107 VAL HG22 H 1 0.92 0.02 . 1 . . . . 107 VAL HG2 . 15848 1 1108 . 1 1 107 107 VAL HG23 H 1 0.92 0.02 . 1 . . . . 107 VAL HG2 . 15848 1 1109 . 1 1 107 107 VAL CA C 13 66.3 0.2 . 1 . . . . 107 VAL CA . 15848 1 1110 . 1 1 107 107 VAL CB C 13 31.8 0.2 . 1 . . . . 107 VAL CB . 15848 1 1111 . 1 1 107 107 VAL CG1 C 13 20.3 0.2 . 1 . . . . 107 VAL CG1 . 15848 1 1112 . 1 1 107 107 VAL CG2 C 13 22.6 0.2 . 1 . . . . 107 VAL CG2 . 15848 1 1113 . 1 1 107 107 VAL N N 15 125.3 0.2 . 1 . . . . 107 VAL N . 15848 1 1114 . 1 1 108 108 MET H H 1 7.74 0.02 . 1 . . . . 108 MET H . 15848 1 1115 . 1 1 108 108 MET HA H 1 3.91 0.02 . 1 . . . . 108 MET HA . 15848 1 1116 . 1 1 108 108 MET HB2 H 1 1.69 0.02 . 2 . . . . 108 MET HB2 . 15848 1 1117 . 1 1 108 108 MET HB3 H 1 1.77 0.02 . 2 . . . . 108 MET HB3 . 15848 1 1118 . 1 1 108 108 MET HE1 H 1 1.64 0.02 . 1 . . . . 108 MET HE . 15848 1 1119 . 1 1 108 108 MET HE2 H 1 1.64 0.02 . 1 . . . . 108 MET HE . 15848 1 1120 . 1 1 108 108 MET HE3 H 1 1.64 0.02 . 1 . . . . 108 MET HE . 15848 1 1121 . 1 1 108 108 MET CA C 13 56.5 0.2 . 1 . . . . 108 MET CA . 15848 1 1122 . 1 1 108 108 MET CB C 13 31.0 0.2 . 1 . . . . 108 MET CB . 15848 1 1123 . 1 1 108 108 MET CE C 13 18.2 0.2 . 1 . . . . 108 MET CE . 15848 1 1124 . 1 1 108 108 MET CG C 13 32.3 0.2 . 1 . . . . 108 MET CG . 15848 1 1125 . 1 1 108 108 MET N N 15 117.0 0.2 . 1 . . . . 108 MET N . 15848 1 1126 . 1 1 109 109 THR H H 1 8.54 0.02 . 1 . . . . 109 THR H . 15848 1 1127 . 1 1 109 109 THR HA H 1 3.70 0.02 . 1 . . . . 109 THR HA . 15848 1 1128 . 1 1 109 109 THR HB H 1 4.39 0.02 . 1 . . . . 109 THR HB . 15848 1 1129 . 1 1 109 109 THR HG21 H 1 1.32 0.02 . 1 . . . . 109 THR HG2 . 15848 1 1130 . 1 1 109 109 THR HG22 H 1 1.32 0.02 . 1 . . . . 109 THR HG2 . 15848 1 1131 . 1 1 109 109 THR HG23 H 1 1.32 0.02 . 1 . . . . 109 THR HG2 . 15848 1 1132 . 1 1 109 109 THR CA C 13 67.1 0.2 . 1 . . . . 109 THR CA . 15848 1 1133 . 1 1 109 109 THR CB C 13 68.8 0.2 . 1 . . . . 109 THR CB . 15848 1 1134 . 1 1 109 109 THR CG2 C 13 21.7 0.2 . 1 . . . . 109 THR CG2 . 15848 1 1135 . 1 1 109 109 THR N N 15 116.6 0.2 . 1 . . . . 109 THR N . 15848 1 1136 . 1 1 110 110 ALA H H 1 7.30 0.02 . 1 . . . . 110 ALA H . 15848 1 1137 . 1 1 110 110 ALA HA H 1 4.00 0.02 . 1 . . . . 110 ALA HA . 15848 1 1138 . 1 1 110 110 ALA HB1 H 1 1.24 0.02 . 1 . . . . 110 ALA HB . 15848 1 1139 . 1 1 110 110 ALA HB2 H 1 1.24 0.02 . 1 . . . . 110 ALA HB . 15848 1 1140 . 1 1 110 110 ALA HB3 H 1 1.24 0.02 . 1 . . . . 110 ALA HB . 15848 1 1141 . 1 1 110 110 ALA CA C 13 55.2 0.2 . 1 . . . . 110 ALA CA . 15848 1 1142 . 1 1 110 110 ALA CB C 13 17.9 0.2 . 1 . . . . 110 ALA CB . 15848 1 1143 . 1 1 110 110 ALA N N 15 124.1 0.2 . 1 . . . . 110 ALA N . 15848 1 1144 . 1 1 111 111 PHE H H 1 7.96 0.02 . 1 . . . . 111 PHE H . 15848 1 1145 . 1 1 111 111 PHE HA H 1 4.21 0.02 . 1 . . . . 111 PHE HA . 15848 1 1146 . 1 1 111 111 PHE HB2 H 1 2.37 0.02 . 2 . . . . 111 PHE HB2 . 15848 1 1147 . 1 1 111 111 PHE HB3 H 1 2.76 0.02 . 2 . . . . 111 PHE HB3 . 15848 1 1148 . 1 1 111 111 PHE HD1 H 1 7.13 0.02 . 3 . . . . 111 PHE HD1 . 15848 1 1149 . 1 1 111 111 PHE HE1 H 1 7.09 0.02 . 3 . . . . 111 PHE HE1 . 15848 1 1150 . 1 1 111 111 PHE HZ H 1 6.75 0.02 . 1 . . . . 111 PHE HZ . 15848 1 1151 . 1 1 111 111 PHE CA C 13 60.5 0.2 . 1 . . . . 111 PHE CA . 15848 1 1152 . 1 1 111 111 PHE CB C 13 39.5 0.2 . 1 . . . . 111 PHE CB . 15848 1 1153 . 1 1 111 111 PHE CD1 C 13 133.1 0.2 . 3 . . . . 111 PHE CD1 . 15848 1 1154 . 1 1 111 111 PHE CE1 C 13 131.3 0.02 . 3 . . . . 111 PHE CE1 . 15848 1 1155 . 1 1 111 111 PHE CZ C 13 128.4 0.02 . 1 . . . . 111 PHE CZ . 15848 1 1156 . 1 1 111 111 PHE N N 15 119.4 0.2 . 1 . . . . 111 PHE N . 15848 1 1157 . 1 1 112 112 MET H H 1 8.58 0.02 . 1 . . . . 112 MET H . 15848 1 1158 . 1 1 112 112 MET HA H 1 3.68 0.02 . 1 . . . . 112 MET HA . 15848 1 1159 . 1 1 112 112 MET HB2 H 1 1.09 0.02 . 2 . . . . 112 MET HB2 . 15848 1 1160 . 1 1 112 112 MET HB3 H 1 1.19 0.02 . 2 . . . . 112 MET HB3 . 15848 1 1161 . 1 1 112 112 MET HE1 H 1 0.58 0.02 . 1 . . . . 112 MET HE . 15848 1 1162 . 1 1 112 112 MET HE2 H 1 0.58 0.02 . 1 . . . . 112 MET HE . 15848 1 1163 . 1 1 112 112 MET HE3 H 1 0.58 0.02 . 1 . . . . 112 MET HE . 15848 1 1164 . 1 1 112 112 MET CA C 13 56.4 0.2 . 1 . . . . 112 MET CA . 15848 1 1165 . 1 1 112 112 MET CB C 13 30.3 0.2 . 1 . . . . 112 MET CB . 15848 1 1166 . 1 1 112 112 MET CE C 13 16.0 0.2 . 1 . . . . 112 MET CE . 15848 1 1167 . 1 1 112 112 MET CG C 13 32.4 0.2 . 1 . . . . 112 MET CG . 15848 1 1168 . 1 1 112 112 MET N N 15 116.2 0.2 . 1 . . . . 112 MET N . 15848 1 1169 . 1 1 113 113 GLN H H 1 8.58 0.02 . 1 . . . . 113 GLN H . 15848 1 1170 . 1 1 113 113 GLN HA H 1 4.46 0.02 . 1 . . . . 113 GLN HA . 15848 1 1171 . 1 1 113 113 GLN HB2 H 1 2.10 0.02 . 2 . . . . 113 GLN HB2 . 15848 1 1172 . 1 1 113 113 GLN HB3 H 1 2.22 0.02 . 2 . . . . 113 GLN HB3 . 15848 1 1173 . 1 1 113 113 GLN HG2 H 1 2.51 0.02 . 2 . . . . 113 GLN HG2 . 15848 1 1174 . 1 1 113 113 GLN HG3 H 1 2.68 0.02 . 2 . . . . 113 GLN HG3 . 15848 1 1175 . 1 1 113 113 GLN CA C 13 58.9 0.2 . 1 . . . . 113 GLN CA . 15848 1 1176 . 1 1 113 113 GLN CB C 13 28.0 0.2 . 1 . . . . 113 GLN CB . 15848 1 1177 . 1 1 113 113 GLN CG C 13 35.2 0.2 . 1 . . . . 113 GLN CG . 15848 1 1178 . 1 1 113 113 GLN N N 15 119.1 0.2 . 1 . . . . 113 GLN N . 15848 1 1179 . 1 1 114 114 ALA H H 1 7.61 0.02 . 1 . . . . 114 ALA H . 15848 1 1180 . 1 1 114 114 ALA HA H 1 4.13 0.02 . 1 . . . . 114 ALA HA . 15848 1 1181 . 1 1 114 114 ALA HB1 H 1 1.49 0.02 . 1 . . . . 114 ALA HB . 15848 1 1182 . 1 1 114 114 ALA HB2 H 1 1.49 0.02 . 1 . . . . 114 ALA HB . 15848 1 1183 . 1 1 114 114 ALA HB3 H 1 1.49 0.02 . 1 . . . . 114 ALA HB . 15848 1 1184 . 1 1 114 114 ALA CA C 13 54.8 0.2 . 1 . . . . 114 ALA CA . 15848 1 1185 . 1 1 114 114 ALA CB C 13 16.5 0.2 . 1 . . . . 114 ALA CB . 15848 1 1186 . 1 1 114 114 ALA N N 15 124.6 0.2 . 1 . . . . 114 ALA N . 15848 1 1187 . 1 1 115 115 LEU H H 1 7.08 0.02 . 1 . . . . 115 LEU H . 15848 1 1188 . 1 1 115 115 LEU HA H 1 4.18 0.02 . 1 . . . . 115 LEU HA . 15848 1 1189 . 1 1 115 115 LEU HB2 H 1 1.51 0.02 . 2 . . . . 115 LEU HB2 . 15848 1 1190 . 1 1 115 115 LEU HB3 H 1 1.80 0.02 . 2 . . . . 115 LEU HB3 . 15848 1 1191 . 1 1 115 115 LEU HD11 H 1 0.56 0.02 . 1 . . . . 115 LEU HD1 . 15848 1 1192 . 1 1 115 115 LEU HD12 H 1 0.56 0.02 . 1 . . . . 115 LEU HD1 . 15848 1 1193 . 1 1 115 115 LEU HD13 H 1 0.56 0.02 . 1 . . . . 115 LEU HD1 . 15848 1 1194 . 1 1 115 115 LEU HD21 H 1 0.41 0.02 . 1 . . . . 115 LEU HD2 . 15848 1 1195 . 1 1 115 115 LEU HD22 H 1 0.41 0.02 . 1 . . . . 115 LEU HD2 . 15848 1 1196 . 1 1 115 115 LEU HD23 H 1 0.41 0.02 . 1 . . . . 115 LEU HD2 . 15848 1 1197 . 1 1 115 115 LEU HG H 1 1.35 0.02 . 1 . . . . 115 LEU HG . 15848 1 1198 . 1 1 115 115 LEU CA C 13 53.5 0.2 . 1 . . . . 115 LEU CA . 15848 1 1199 . 1 1 115 115 LEU CB C 13 41.7 0.2 . 1 . . . . 115 LEU CB . 15848 1 1200 . 1 1 115 115 LEU CD1 C 13 25.4 0.2 . 1 . . . . 115 LEU CD1 . 15848 1 1201 . 1 1 115 115 LEU CD2 C 13 23.4 0.2 . 1 . . . . 115 LEU CD2 . 15848 1 1202 . 1 1 115 115 LEU CG C 13 28.2 0.2 . 1 . . . . 115 LEU CG . 15848 1 1203 . 1 1 115 115 LEU N N 15 119.3 0.2 . 1 . . . . 115 LEU N . 15848 1 1204 . 1 1 116 116 GLY H H 1 7.84 0.02 . 1 . . . . 116 GLY H . 15848 1 1205 . 1 1 116 116 GLY HA2 H 1 3.82 0.02 . 2 . . . . 116 GLY HA2 . 15848 1 1206 . 1 1 116 116 GLY HA3 H 1 4.11 0.02 . 2 . . . . 116 GLY HA3 . 15848 1 1207 . 1 1 116 116 GLY CA C 13 45.8 0.2 . 1 . . . . 116 GLY CA . 15848 1 1208 . 1 1 116 116 GLY N N 15 106.1 0.2 . 1 . . . . 116 GLY N . 15848 1 1209 . 1 1 117 117 PHE H H 1 8.36 0.02 . 1 . . . . 117 PHE H . 15848 1 1210 . 1 1 117 117 PHE HA H 1 4.69 0.02 . 1 . . . . 117 PHE HA . 15848 1 1211 . 1 1 117 117 PHE HB2 H 1 2.76 0.02 . 2 . . . . 117 PHE HB2 . 15848 1 1212 . 1 1 117 117 PHE HB3 H 1 3.02 0.02 . 2 . . . . 117 PHE HB3 . 15848 1 1213 . 1 1 117 117 PHE HD1 H 1 6.97 0.02 . 3 . . . . 117 PHE HD1 . 15848 1 1214 . 1 1 117 117 PHE HE1 H 1 6.88 0.02 . 3 . . . . 117 PHE HE1 . 15848 1 1215 . 1 1 117 117 PHE HZ H 1 6.62 0.02 . 1 . . . . 117 PHE HZ . 15848 1 1216 . 1 1 117 117 PHE CA C 13 57.0 0.2 . 1 . . . . 117 PHE CA . 15848 1 1217 . 1 1 117 117 PHE CB C 13 40.6 0.2 . 1 . . . . 117 PHE CB . 15848 1 1218 . 1 1 117 117 PHE CD1 C 13 133.0 0.2 . 3 . . . . 117 PHE CD1 . 15848 1 1219 . 1 1 117 117 PHE CE1 C 13 130.9 0.2 . 3 . . . . 117 PHE CE1 . 15848 1 1220 . 1 1 117 117 PHE CZ C 13 128.9 0.2 . 1 . . . . 117 PHE CZ . 15848 1 1221 . 1 1 117 117 PHE N N 15 120.4 0.2 . 1 . . . . 117 PHE N . 15848 1 1222 . 1 1 118 118 THR H H 1 9.69 0.02 . 1 . . . . 118 THR H . 15848 1 1223 . 1 1 118 118 THR HA H 1 4.81 0.02 . 1 . . . . 118 THR HA . 15848 1 1224 . 1 1 118 118 THR HB H 1 4.28 0.02 . 1 . . . . 118 THR HB . 15848 1 1225 . 1 1 118 118 THR HG21 H 1 1.33 0.02 . 1 . . . . 118 THR HG2 . 15848 1 1226 . 1 1 118 118 THR HG22 H 1 1.33 0.02 . 1 . . . . 118 THR HG2 . 15848 1 1227 . 1 1 118 118 THR HG23 H 1 1.33 0.02 . 1 . . . . 118 THR HG2 . 15848 1 1228 . 1 1 118 118 THR CA C 13 60.9 0.2 . 1 . . . . 118 THR CA . 15848 1 1229 . 1 1 118 118 THR CB C 13 71.0 0.2 . 1 . . . . 118 THR CB . 15848 1 1230 . 1 1 118 118 THR CG2 C 13 21.6 0.2 . 1 . . . . 118 THR CG2 . 15848 1 1231 . 1 1 118 118 THR N N 15 114.8 0.2 . 1 . . . . 118 THR N . 15848 1 1232 . 1 1 119 119 THR H H 1 8.91 0.02 . 1 . . . . 119 THR H . 15848 1 1233 . 1 1 119 119 THR HA H 1 4.28 0.02 . 1 . . . . 119 THR HA . 15848 1 1234 . 1 1 119 119 THR HB H 1 4.09 0.02 . 1 . . . . 119 THR HB . 15848 1 1235 . 1 1 119 119 THR HG21 H 1 1.18 0.02 . 1 . . . . 119 THR HG2 . 15848 1 1236 . 1 1 119 119 THR HG22 H 1 1.18 0.02 . 1 . . . . 119 THR HG2 . 15848 1 1237 . 1 1 119 119 THR HG23 H 1 1.18 0.02 . 1 . . . . 119 THR HG2 . 15848 1 1238 . 1 1 119 119 THR CA C 13 63.7 0.2 . 1 . . . . 119 THR CA . 15848 1 1239 . 1 1 119 119 THR CB C 13 68.9 0.2 . 1 . . . . 119 THR CB . 15848 1 1240 . 1 1 119 119 THR CG2 C 13 22.4 0.2 . 1 . . . . 119 THR CG2 . 15848 1 1241 . 1 1 119 119 THR N N 15 121.6 0.2 . 1 . . . . 119 THR N . 15848 1 1242 . 1 1 120 120 GLN H H 1 8.49 0.02 . 1 . . . . 120 GLN H . 15848 1 1243 . 1 1 120 120 GLN HA H 1 4.71 0.02 . 1 . . . . 120 GLN HA . 15848 1 1244 . 1 1 120 120 GLN HB2 H 1 1.61 0.02 . 2 . . . . 120 GLN HB2 . 15848 1 1245 . 1 1 120 120 GLN HB3 H 1 2.37 0.02 . 2 . . . . 120 GLN HB3 . 15848 1 1246 . 1 1 120 120 GLN HG2 H 1 2.35 0.02 . 2 . . . . 120 GLN HG2 . 15848 1 1247 . 1 1 120 120 GLN HG3 H 1 2.43 0.02 . 2 . . . . 120 GLN HG3 . 15848 1 1248 . 1 1 120 120 GLN CA C 13 53.1 0.2 . 1 . . . . 120 GLN CA . 15848 1 1249 . 1 1 120 120 GLN CB C 13 32.2 0.2 . 1 . . . . 120 GLN CB . 15848 1 1250 . 1 1 120 120 GLN CG C 13 32.9 0.2 . 1 . . . . 120 GLN CG . 15848 1 1251 . 1 1 120 120 GLN N N 15 126.3 0.2 . 1 . . . . 120 GLN N . 15848 1 1252 . 1 1 121 121 GLN H H 1 8.68 0.02 . 1 . . . . 121 GLN H . 15848 1 1253 . 1 1 121 121 GLN HA H 1 4.05 0.02 . 1 . . . . 121 GLN HA . 15848 1 1254 . 1 1 121 121 GLN HB2 H 1 1.99 0.02 . 2 . . . . 121 GLN HB2 . 15848 1 1255 . 1 1 121 121 GLN HB3 H 1 2.03 0.02 . 2 . . . . 121 GLN HB3 . 15848 1 1256 . 1 1 121 121 GLN HG2 H 1 2.32 0.02 . 2 . . . . 121 GLN HG2 . 15848 1 1257 . 1 1 121 121 GLN HG3 H 1 2.34 0.02 . 2 . . . . 121 GLN HG3 . 15848 1 1258 . 1 1 121 121 GLN CA C 13 57.9 0.2 . 1 . . . . 121 GLN CA . 15848 1 1259 . 1 1 121 121 GLN CB C 13 27.7 0.2 . 1 . . . . 121 GLN CB . 15848 1 1260 . 1 1 121 121 GLN CG C 13 33.7 0.2 . 1 . . . . 121 GLN CG . 15848 1 1261 . 1 1 121 121 GLN N N 15 121.1 0.2 . 1 . . . . 121 GLN N . 15848 1 1262 . 1 1 122 122 GLY H H 1 8.78 0.02 . 1 . . . . 122 GLY H . 15848 1 1263 . 1 1 122 122 GLY HA2 H 1 3.89 0.02 . 2 . . . . 122 GLY HA2 . 15848 1 1264 . 1 1 122 122 GLY HA3 H 1 4.16 0.02 . 2 . . . . 122 GLY HA3 . 15848 1 1265 . 1 1 122 122 GLY CA C 13 45.6 0.2 . 1 . . . . 122 GLY CA . 15848 1 1266 . 1 1 122 122 GLY N N 15 113.6 0.2 . 1 . . . . 122 GLY N . 15848 1 1267 . 1 1 123 123 GLY H H 1 7.08 0.02 . 1 . . . . 123 GLY H . 15848 1 1268 . 1 1 123 123 GLY HA2 H 1 2.44 0.02 . 2 . . . . 123 GLY HA2 . 15848 1 1269 . 1 1 123 123 GLY HA3 H 1 3.86 0.02 . 2 . . . . 123 GLY HA3 . 15848 1 1270 . 1 1 123 123 GLY CA C 13 46.2 0.2 . 1 . . . . 123 GLY CA . 15848 1 1271 . 1 1 123 123 GLY N N 15 108.1 0.2 . 1 . . . . 123 GLY N . 15848 1 1272 . 1 1 124 124 TRP H H 1 8.25 0.02 . 1 . . . . 124 TRP H . 15848 1 1273 . 1 1 124 124 TRP HA H 1 5.32 0.02 . 1 . . . . 124 TRP HA . 15848 1 1274 . 1 1 124 124 TRP HB2 H 1 2.72 0.02 . 2 . . . . 124 TRP HB2 . 15848 1 1275 . 1 1 124 124 TRP HB3 H 1 2.95 0.02 . 2 . . . . 124 TRP HB3 . 15848 1 1276 . 1 1 124 124 TRP HD1 H 1 7.02 0.02 . 1 . . . . 124 TRP HD1 . 15848 1 1277 . 1 1 124 124 TRP HE1 H 1 9.71 0.02 . 1 . . . . 124 TRP HE1 . 15848 1 1278 . 1 1 124 124 TRP HH2 H 1 6.74 0.02 . 1 . . . . 124 TRP HH2 . 15848 1 1279 . 1 1 124 124 TRP HZ2 H 1 7.39 0.02 . 1 . . . . 124 TRP HZ2 . 15848 1 1280 . 1 1 124 124 TRP CA C 13 58.0 0.2 . 1 . . . . 124 TRP CA . 15848 1 1281 . 1 1 124 124 TRP CB C 13 33.3 0.2 . 1 . . . . 124 TRP CB . 15848 1 1282 . 1 1 124 124 TRP CD1 C 13 126.4 0.2 . 1 . . . . 124 TRP CD1 . 15848 1 1283 . 1 1 124 124 TRP CH2 C 13 123.1 0.2 . 1 . . . . 124 TRP CH2 . 15848 1 1284 . 1 1 124 124 TRP CZ2 C 13 113.5 0.2 . 1 . . . . 124 TRP CZ2 . 15848 1 1285 . 1 1 124 124 TRP N N 15 120.0 0.2 . 1 . . . . 124 TRP N . 15848 1 1286 . 1 1 124 124 TRP NE1 N 15 130.4 0.2 . 1 . . . . 124 TRP NE1 . 15848 1 1287 . 1 1 125 125 GLU H H 1 9.15 0.02 . 1 . . . . 125 GLU H . 15848 1 1288 . 1 1 125 125 GLU HA H 1 5.99 0.02 . 1 . . . . 125 GLU HA . 15848 1 1289 . 1 1 125 125 GLU HB2 H 1 2.20 0.02 . 2 . . . . 125 GLU HB2 . 15848 1 1290 . 1 1 125 125 GLU HB3 H 1 2.22 0.02 . 2 . . . . 125 GLU HB3 . 15848 1 1291 . 1 1 125 125 GLU HG2 H 1 2.40 0.02 . 2 . . . . 125 GLU HG2 . 15848 1 1292 . 1 1 125 125 GLU HG3 H 1 2.53 0.02 . 2 . . . . 125 GLU HG3 . 15848 1 1293 . 1 1 125 125 GLU CA C 13 54.0 0.2 . 1 . . . . 125 GLU CA . 15848 1 1294 . 1 1 125 125 GLU CB C 13 35.2 0.2 . 1 . . . . 125 GLU CB . 15848 1 1295 . 1 1 125 125 GLU CG C 13 34.6 0.2 . 1 . . . . 125 GLU CG . 15848 1 1296 . 1 1 125 125 GLU N N 15 121.1 0.2 . 1 . . . . 125 GLU N . 15848 1 1297 . 1 1 126 126 LYS H H 1 9.15 0.02 . 1 . . . . 126 LYS H . 15848 1 1298 . 1 1 126 126 LYS HA H 1 4.55 0.02 . 1 . . . . 126 LYS HA . 15848 1 1299 . 1 1 126 126 LYS HB2 H 1 -0.23 0.02 . 2 . . . . 126 LYS HB2 . 15848 1 1300 . 1 1 126 126 LYS HB3 H 1 0.98 0.02 . 2 . . . . 126 LYS HB3 . 15848 1 1301 . 1 1 126 126 LYS CA C 13 55.8 0.2 . 1 . . . . 126 LYS CA . 15848 1 1302 . 1 1 126 126 LYS CB C 13 34.3 0.2 . 1 . . . . 126 LYS CB . 15848 1 1303 . 1 1 126 126 LYS N N 15 127.5 0.2 . 1 . . . . 126 LYS N . 15848 1 1304 . 1 1 127 127 CYS H H 1 8.95 0.02 . 1 . . . . 127 CYS H . 15848 1 1305 . 1 1 127 127 CYS HA H 1 5.13 0.02 . 1 . . . . 127 CYS HA . 15848 1 1306 . 1 1 127 127 CYS HB2 H 1 2.95 0.02 . 2 . . . . 127 CYS HB2 . 15848 1 1307 . 1 1 127 127 CYS HB3 H 1 3.07 0.02 . 2 . . . . 127 CYS HB3 . 15848 1 1308 . 1 1 127 127 CYS CA C 13 57.7 0.2 . 1 . . . . 127 CYS CA . 15848 1 1309 . 1 1 127 127 CYS CB C 13 29.0 0.2 . 1 . . . . 127 CYS CB . 15848 1 1310 . 1 1 127 127 CYS N N 15 126.3 0.2 . 1 . . . . 127 CYS N . 15848 1 1311 . 1 1 128 128 GLY H H 1 8.54 0.02 . 1 . . . . 128 GLY H . 15848 1 1312 . 1 1 128 128 GLY CA C 13 45.3 0.2 . 1 . . . . 128 GLY CA . 15848 1 1313 . 1 1 128 128 GLY N N 15 113.0 0.2 . 1 . . . . 128 GLY N . 15848 1 stop_ save_