data_17265 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17265 _Entry.Title ; NMR structure of fusion of CtIP (641-685) to LMO4-LIM1 (18-82) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-24 _Entry.Accession_date 2010-10-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; CtIP on N-terminus, followed by 11-residue linker, LMO4-LIM1 ; _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 'Chu Wai' Liew . . . 17265 2 Philippa Stokes . H. . 17265 3 Ann Kwan . H. . 17265 4 Jacqui Matthews . M. . 17265 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17265 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'LIM domain' . 17265 'LIM-interaction domain' . 17265 'LIM-only protein' . 17265 LMO4 . 17265 'protein-protein interaction' . 17265 RBBP8/CtIP . 17265 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17265 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 429 17265 '15N chemical shifts' 128 17265 '1H chemical shifts' 758 17265 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-03-13 2010-10-24 update BMRB 'update entry citation' 17265 1 . . 2011-06-07 2010-10-24 original author 'original release' 17265 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1M3V . 17265 PDB 1RUT . 17265 PDB 2L4Z 'BMRB Entry Tracking System' 17265 stop_ save_ ############### # Citations # ############### save_CtIP-LMO4-LIM1 _Citation.Sf_category citations _Citation.Sf_framecode CtIP-LMO4-LIM1 _Citation.Entry_ID 17265 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21643835 _Citation.Full_citation . _Citation.Title '(1)H, (15)N and (13)C assignments of an intramolecular LMO4-LIM1/CtIP complex.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 6 _Citation.Journal_issue 1 _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 31 _Citation.Page_last 34 _Citation.Year 2012 _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 'Chu Wai' Liew . . . 17265 1 2 Ann Kwan . H. . 17265 1 3 Philippa Stokes . H. . 17265 1 4 Joel Mackay . P. . 17265 1 5 Jacqueline Matthews . M. . 17265 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17265 _Assembly.ID 1 _Assembly.Name 'Fusion protein' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Fusion_protein 1 $Fusion_protein A . yes native no no . . . 17265 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 17265 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 17265 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fusion_protein _Entity.Sf_category entity _Entity.Sf_framecode Fusion_protein _Entity.Entry_ID 17265 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Fusion_protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSLQNNQDVSFENIQWSID PGADLSQYKMDVTVIDTKDG SQSKLGGGGSGGHMGSGGLS WKRCAGCGGKIADRFLLYAM DSYWHSRCLKCSSCQAQLGD IGTSSYTKSGMILCRNDYIR LFG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Initial GS from protease site not included in deposited NMR structure. LMO4 C52S/C64S mutations.' _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment LMO4;CtIP _Entity.Mutation 'C52S; C64S on LMO4' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13075.729 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1M3V . "Flin4: Fusion Of The Lim Binding Domain Of Ldb1 And The N- Terminal Lim Domain Of Lmo4" . . . . . 54.47 122 98.51 98.51 2.24e-39 . . . . 17265 1 2 no PDB 1RUT . "Complex Of Lmo4 Lim Domains 1 And 2 With The Ldb1 Lid Domain" . . . . . 54.47 188 98.51 98.51 1.48e-38 . . . . 17265 1 3 no PDB 2DFY . "Crystal Structure Of A Cyclized Protein Fusion Of Lmo4 Lim Domains 1 And 2 With The Lim Interacting Domain Of Ldb1" . . . . . 52.85 195 100.00 100.00 4.30e-38 . . . . 17265 1 4 no PDB 2L4Z . "Nmr Structure Of Fusion Of Ctip (641-685) To Lmo4-lim1 (18-82)" . . . . . 100.00 123 100.00 100.00 4.61e-82 . . . . 17265 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcriptional regulation; DNA damage repair; Cell-cycle control' 17265 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 1 639 GLY . 17265 1 2 640 SER . 17265 1 3 641 SER . 17265 1 4 642 LEU . 17265 1 5 643 GLN . 17265 1 6 644 ASN . 17265 1 7 645 ASN . 17265 1 8 646 GLN . 17265 1 9 647 ASP . 17265 1 10 648 VAL . 17265 1 11 649 SER . 17265 1 12 650 PHE . 17265 1 13 651 GLU . 17265 1 14 652 ASN . 17265 1 15 653 ILE . 17265 1 16 654 GLN . 17265 1 17 655 TRP . 17265 1 18 656 SER . 17265 1 19 657 ILE . 17265 1 20 658 ASP . 17265 1 21 659 PRO . 17265 1 22 660 GLY . 17265 1 23 661 ALA . 17265 1 24 662 ASP . 17265 1 25 663 LEU . 17265 1 26 664 SER . 17265 1 27 665 GLN . 17265 1 28 666 TYR . 17265 1 29 667 LYS . 17265 1 30 668 MET . 17265 1 31 669 ASP . 17265 1 32 670 VAL . 17265 1 33 671 THR . 17265 1 34 672 VAL . 17265 1 35 673 ILE . 17265 1 36 674 ASP . 17265 1 37 675 THR . 17265 1 38 676 LYS . 17265 1 39 677 ASP . 17265 1 40 678 GLY . 17265 1 41 679 SER . 17265 1 42 680 GLN . 17265 1 43 681 SER . 17265 1 44 682 LYS . 17265 1 45 683 LEU . 17265 1 46 684 GLY . 17265 1 47 685 GLY . 17265 1 48 901 GLY . 17265 1 49 902 GLY . 17265 1 50 903 SER . 17265 1 51 904 GLY . 17265 1 52 905 GLY . 17265 1 53 906 HIS . 17265 1 54 907 MET . 17265 1 55 908 GLY . 17265 1 56 909 SER . 17265 1 57 910 GLY . 17265 1 58 911 GLY . 17265 1 59 18 LEU . 17265 1 60 19 SER . 17265 1 61 20 TRP . 17265 1 62 21 LYS . 17265 1 63 22 ARG . 17265 1 64 23 CYS . 17265 1 65 24 ALA . 17265 1 66 25 GLY . 17265 1 67 26 CYS . 17265 1 68 27 GLY . 17265 1 69 28 GLY . 17265 1 70 29 LYS . 17265 1 71 30 ILE . 17265 1 72 31 ALA . 17265 1 73 32 ASP . 17265 1 74 33 ARG . 17265 1 75 34 PHE . 17265 1 76 35 LEU . 17265 1 77 36 LEU . 17265 1 78 37 TYR . 17265 1 79 38 ALA . 17265 1 80 39 MET . 17265 1 81 40 ASP . 17265 1 82 41 SER . 17265 1 83 42 TYR . 17265 1 84 43 TRP . 17265 1 85 44 HIS . 17265 1 86 45 SER . 17265 1 87 46 ARG . 17265 1 88 47 CYS . 17265 1 89 48 LEU . 17265 1 90 49 LYS . 17265 1 91 50 CYS . 17265 1 92 51 SER . 17265 1 93 52 SER . 17265 1 94 53 CYS . 17265 1 95 54 GLN . 17265 1 96 55 ALA . 17265 1 97 56 GLN . 17265 1 98 57 LEU . 17265 1 99 58 GLY . 17265 1 100 59 ASP . 17265 1 101 60 ILE . 17265 1 102 61 GLY . 17265 1 103 62 THR . 17265 1 104 63 SER . 17265 1 105 64 SER . 17265 1 106 65 TYR . 17265 1 107 66 THR . 17265 1 108 67 LYS . 17265 1 109 68 SER . 17265 1 110 69 GLY . 17265 1 111 70 MET . 17265 1 112 71 ILE . 17265 1 113 72 LEU . 17265 1 114 73 CYS . 17265 1 115 74 ARG . 17265 1 116 75 ASN . 17265 1 117 76 ASP . 17265 1 118 77 TYR . 17265 1 119 78 ILE . 17265 1 120 79 ARG . 17265 1 121 80 LEU . 17265 1 122 81 PHE . 17265 1 123 82 GLY . 17265 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17265 1 . SER 2 2 17265 1 . SER 3 3 17265 1 . LEU 4 4 17265 1 . GLN 5 5 17265 1 . ASN 6 6 17265 1 . ASN 7 7 17265 1 . GLN 8 8 17265 1 . ASP 9 9 17265 1 . VAL 10 10 17265 1 . SER 11 11 17265 1 . PHE 12 12 17265 1 . GLU 13 13 17265 1 . ASN 14 14 17265 1 . ILE 15 15 17265 1 . GLN 16 16 17265 1 . TRP 17 17 17265 1 . SER 18 18 17265 1 . ILE 19 19 17265 1 . ASP 20 20 17265 1 . PRO 21 21 17265 1 . GLY 22 22 17265 1 . ALA 23 23 17265 1 . ASP 24 24 17265 1 . LEU 25 25 17265 1 . SER 26 26 17265 1 . GLN 27 27 17265 1 . TYR 28 28 17265 1 . LYS 29 29 17265 1 . MET 30 30 17265 1 . ASP 31 31 17265 1 . VAL 32 32 17265 1 . THR 33 33 17265 1 . VAL 34 34 17265 1 . ILE 35 35 17265 1 . ASP 36 36 17265 1 . THR 37 37 17265 1 . LYS 38 38 17265 1 . ASP 39 39 17265 1 . GLY 40 40 17265 1 . SER 41 41 17265 1 . GLN 42 42 17265 1 . SER 43 43 17265 1 . LYS 44 44 17265 1 . LEU 45 45 17265 1 . GLY 46 46 17265 1 . GLY 47 47 17265 1 . GLY 48 48 17265 1 . GLY 49 49 17265 1 . SER 50 50 17265 1 . GLY 51 51 17265 1 . GLY 52 52 17265 1 . HIS 53 53 17265 1 . MET 54 54 17265 1 . GLY 55 55 17265 1 . SER 56 56 17265 1 . GLY 57 57 17265 1 . GLY 58 58 17265 1 . LEU 59 59 17265 1 . SER 60 60 17265 1 . TRP 61 61 17265 1 . LYS 62 62 17265 1 . ARG 63 63 17265 1 . CYS 64 64 17265 1 . ALA 65 65 17265 1 . GLY 66 66 17265 1 . CYS 67 67 17265 1 . GLY 68 68 17265 1 . GLY 69 69 17265 1 . LYS 70 70 17265 1 . ILE 71 71 17265 1 . ALA 72 72 17265 1 . ASP 73 73 17265 1 . ARG 74 74 17265 1 . PHE 75 75 17265 1 . LEU 76 76 17265 1 . LEU 77 77 17265 1 . TYR 78 78 17265 1 . ALA 79 79 17265 1 . MET 80 80 17265 1 . ASP 81 81 17265 1 . SER 82 82 17265 1 . TYR 83 83 17265 1 . TRP 84 84 17265 1 . HIS 85 85 17265 1 . SER 86 86 17265 1 . ARG 87 87 17265 1 . CYS 88 88 17265 1 . LEU 89 89 17265 1 . LYS 90 90 17265 1 . CYS 91 91 17265 1 . SER 92 92 17265 1 . SER 93 93 17265 1 . CYS 94 94 17265 1 . GLN 95 95 17265 1 . ALA 96 96 17265 1 . GLN 97 97 17265 1 . LEU 98 98 17265 1 . GLY 99 99 17265 1 . ASP 100 100 17265 1 . ILE 101 101 17265 1 . GLY 102 102 17265 1 . THR 103 103 17265 1 . SER 104 104 17265 1 . SER 105 105 17265 1 . TYR 106 106 17265 1 . THR 107 107 17265 1 . LYS 108 108 17265 1 . SER 109 109 17265 1 . GLY 110 110 17265 1 . MET 111 111 17265 1 . ILE 112 112 17265 1 . LEU 113 113 17265 1 . CYS 114 114 17265 1 . ARG 115 115 17265 1 . ASN 116 116 17265 1 . ASP 117 117 17265 1 . TYR 118 118 17265 1 . ILE 119 119 17265 1 . ARG 120 120 17265 1 . LEU 121 121 17265 1 . PHE 122 122 17265 1 . GLY 123 123 17265 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17265 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17265 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 17265 _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 $Fusion_protein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . RBBP8 . . . . 17265 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 17265 _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 $Fusion_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pGEX-2T . . . . . . 17265 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17265 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 17265 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17265 ZN [Zn++] SMILES CACTVS 3.341 17265 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17265 ZN [Zn+2] SMILES ACDLabs 10.04 17265 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17265 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17265 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 17265 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17265 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17265 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17265 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Fusion protein' [U-15N] . . 1 $Fusion_protein . . 150 . . uM . . . . 17265 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17265 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17265 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17265 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17265 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17265 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17265 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Fusion protein' '[U-99% 13C; U-99% 15N]' . . 1 $Fusion_protein . . 500 . . uM . . . . 17265 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17265 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17265 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17265 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17265 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17265 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17265 _Sample.ID 3 _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 'Fusion protein' '[U-99% 13C; U-99% 15N]' . . 1 $Fusion_protein . . 300 . . uM . . . . 17265 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17265 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17265 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17265 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17265 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17265 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Fusion protein' 'natural abundance' . . 1 $Fusion_protein . . 500 . . uM . . . . 17265 4 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17265 4 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17265 4 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17265 4 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17265 4 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17265 4 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 17265 _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' 150 . mM 17265 1 pH 6 0.5 pH 17265 1 pressure 1 . atm 17265 1 temperature 291 . K 17265 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17265 _Sample_condition_list.ID 2 _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' 150 . mM 17265 2 pH 6 0.5 pH 17265 2 pressure 1 . atm 17265 2 temperature 281 . K 17265 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 17265 _Sample_condition_list.ID 3 _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' 150 . mM 17265 3 pH 6 0.5 pH 17265 3 pressure 1 . atm 17265 3 temperature 303 . K 17265 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17265 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.1-2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 17265 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17265 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17265 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17265 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17265 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17265 _Software.ID 3 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17265 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17265 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17265 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17265 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17265 4 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 17265 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17265 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17265 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 'TCI Cryoprobe' . . 17265 1 2 spectrometer_2 Bruker Avance . 800 'TCI Cryoprobe' . . 17265 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 17265 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 8 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 9 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17265 1 11 '3D CCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17265 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 1 14 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17265 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 17265 _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 0.00 na indirect 0.251449530 . . . . . . . . . 17265 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17265 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17265 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 17265 _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 3 '3D CBCA(CO)NH' . . . 17265 1 4 '3D HNCACB' . . . 17265 1 5 '3D HBHA(CO)NH' . . . 17265 1 6 '3D HNCO' . . . 17265 1 7 '3D 1H-15N NOESY' . . . 17265 1 8 '3D HNHA' . . . 17265 1 9 '3D C(CO)NH' . . . 17265 1 10 '3D HCCH-TOCSY' . . . 17265 1 11 '3D CCH-TOCSY' . . . 17265 1 12 '3D 1H-13C NOESY' . . . 17265 1 13 '2D 1H-1H NOESY' . . . 17265 1 14 '2D 1H-1H TOCSY' . . . 17265 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 2 $SPARKY . . 17265 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 3 3 SER H H 1 8.587 0.002 . 1 . . . . 641 S HN . 17265 1 2 . 1 1 3 3 SER HA H 1 4.488 0.006 . 1 . . . . 641 S HA . 17265 1 3 . 1 1 3 3 SER HB2 H 1 3.893 0.004 . 2 . . . . 641 S QB . 17265 1 4 . 1 1 3 3 SER HB3 H 1 3.893 0.004 . 2 . . . . 641 S QB . 17265 1 5 . 1 1 3 3 SER CA C 13 58.566 0.094 . 1 . . . . 641 S CA . 17265 1 6 . 1 1 3 3 SER CB C 13 63.801 0.021 . 1 . . . . 641 S CB . 17265 1 7 . 1 1 3 3 SER N N 15 118.562 0.019 . 1 . . . . 641 S N . 17265 1 8 . 1 1 4 4 LEU H H 1 8.362 0.002 . 1 . . . . 642 L HN . 17265 1 9 . 1 1 4 4 LEU HA H 1 4.349 0.000 . 1 . . . . 642 L HA . 17265 1 10 . 1 1 4 4 LEU HB2 H 1 1.608 0.000 . 2 . . . . 642 L QB . 17265 1 11 . 1 1 4 4 LEU HB3 H 1 1.608 0.000 . 2 . . . . 642 L QB . 17265 1 12 . 1 1 4 4 LEU C C 13 176.178 0.000 . 1 . . . . 642 L C . 17265 1 13 . 1 1 4 4 LEU CA C 13 55.436 0.104 . 1 . . . . 642 L CA . 17265 1 14 . 1 1 4 4 LEU CB C 13 42.266 0.086 . 1 . . . . 642 L CB . 17265 1 15 . 1 1 4 4 LEU N N 15 124.109 0.003 . 1 . . . . 642 L N . 17265 1 16 . 1 1 5 5 GLN H H 1 8.318 0.003 . 1 . . . . 643 Q HN . 17265 1 17 . 1 1 5 5 GLN HA H 1 4.302 0.000 . 1 . . . . 643 Q HA . 17265 1 18 . 1 1 5 5 GLN HB2 H 1 2.794 0.000 . 2 . . . . 643 Q HB2 . 17265 1 19 . 1 1 5 5 GLN HB3 H 1 2.023 0.000 . 2 . . . . 643 Q HB3 . 17265 1 20 . 1 1 5 5 GLN C C 13 178.049 0.000 . 1 . . . . 643 Q C . 17265 1 21 . 1 1 5 5 GLN CA C 13 55.875 0.038 . 1 . . . . 643 Q CA . 17265 1 22 . 1 1 5 5 GLN CB C 13 29.506 0.065 . 1 . . . . 643 Q CB . 17265 1 23 . 1 1 5 5 GLN N N 15 120.695 0.007 . 1 . . . . 643 Q N . 17265 1 24 . 1 1 6 6 ASN H H 1 8.452 0.002 . 1 . . . . 644 N HN . 17265 1 25 . 1 1 6 6 ASN HA H 1 4.302 0.000 . 1 . . . . 644 N HA . 17265 1 26 . 1 1 6 6 ASN HB2 H 1 2.800 0.000 . 2 . . . . 644 N HB2 . 17265 1 27 . 1 1 6 6 ASN HB3 H 1 2.023 0.000 . 2 . . . . 644 N HB3 . 17265 1 28 . 1 1 6 6 ASN C C 13 178.563 0.000 . 1 . . . . 644 N C . 17265 1 29 . 1 1 6 6 ASN CA C 13 53.401 0.093 . 1 . . . . 644 N CA . 17265 1 30 . 1 1 6 6 ASN CB C 13 38.840 0.049 . 1 . . . . 644 N CB . 17265 1 31 . 1 1 6 6 ASN N N 15 120.033 0.022 . 1 . . . . 644 N N . 17265 1 32 . 1 1 7 7 ASN H H 1 8.457 0.003 . 1 . . . . 645 N HN . 17265 1 33 . 1 1 7 7 ASN HA H 1 4.664 0.008 . 1 . . . . 645 N HA . 17265 1 34 . 1 1 7 7 ASN HB2 H 1 2.835 0.002 . 2 . . . . 645 N HB2 . 17265 1 35 . 1 1 7 7 ASN HB3 H 1 2.766 0.013 . 2 . . . . 645 N HB3 . 17265 1 36 . 1 1 7 7 ASN C C 13 178.540 0.000 . 1 . . . . 645 N C . 17265 1 37 . 1 1 7 7 ASN CA C 13 53.517 0.119 . 1 . . . . 645 N CA . 17265 1 38 . 1 1 7 7 ASN CB C 13 38.787 0.013 . 1 . . . . 645 N CB . 17265 1 39 . 1 1 7 7 ASN N N 15 119.486 0.085 . 1 . . . . 645 N N . 17265 1 40 . 1 1 8 8 GLN H H 1 8.382 0.008 . 1 . . . . 646 Q HN . 17265 1 41 . 1 1 8 8 GLN HA H 1 4.293 0.015 . 1 . . . . 646 Q HA . 17265 1 42 . 1 1 8 8 GLN HB2 H 1 2.129 0.002 . 2 . . . . 646 Q HB2 . 17265 1 43 . 1 1 8 8 GLN HB3 H 1 1.978 0.001 . 2 . . . . 646 Q HB3 . 17265 1 44 . 1 1 8 8 GLN C C 13 178.563 0.000 . 1 . . . . 646 Q C . 17265 1 45 . 1 1 8 8 GLN CA C 13 55.998 0.098 . 1 . . . . 646 Q CA . 17265 1 46 . 1 1 8 8 GLN CB C 13 29.492 0.002 . 1 . . . . 646 Q CB . 17265 1 47 . 1 1 8 8 GLN N N 15 120.265 0.042 . 1 . . . . 646 Q N . 17265 1 48 . 1 1 9 9 ASP H H 1 8.370 0.005 . 1 . . . . 647 D HN . 17265 1 49 . 1 1 9 9 ASP HA H 1 4.612 0.004 . 1 . . . . 647 D HA . 17265 1 50 . 1 1 9 9 ASP HB2 H 1 2.712 0.002 . 2 . . . . 647 D HB2 . 17265 1 51 . 1 1 9 9 ASP HB3 H 1 2.624 0.022 . 2 . . . . 647 D HB3 . 17265 1 52 . 1 1 9 9 ASP C C 13 177.535 0.000 . 1 . . . . 647 D C . 17265 1 53 . 1 1 9 9 ASP CA C 13 54.530 0.153 . 1 . . . . 647 D CA . 17265 1 54 . 1 1 9 9 ASP CB C 13 41.133 0.052 . 1 . . . . 647 D CB . 17265 1 55 . 1 1 9 9 ASP N N 15 121.750 0.064 . 1 . . . . 647 D N . 17265 1 56 . 1 1 10 10 VAL H H 1 8.064 0.009 . 1 . . . . 648 V HN . 17265 1 57 . 1 1 10 10 VAL HA H 1 4.135 0.005 . 1 . . . . 648 V HA . 17265 1 58 . 1 1 10 10 VAL HB H 1 2.060 0.013 . 1 . . . . 648 V HB . 17265 1 59 . 1 1 10 10 VAL HG11 H 1 0.877 0.008 . 1 . . . . 648 V QG1 . 17265 1 60 . 1 1 10 10 VAL HG12 H 1 0.877 0.008 . 1 . . . . 648 V QG1 . 17265 1 61 . 1 1 10 10 VAL HG13 H 1 0.877 0.008 . 1 . . . . 648 V QG1 . 17265 1 62 . 1 1 10 10 VAL HG21 H 1 0.848 0.005 . 1 . . . . 648 V QG2 . 17265 1 63 . 1 1 10 10 VAL HG22 H 1 0.848 0.005 . 1 . . . . 648 V QG2 . 17265 1 64 . 1 1 10 10 VAL HG23 H 1 0.848 0.005 . 1 . . . . 648 V QG2 . 17265 1 65 . 1 1 10 10 VAL C C 13 177.605 0.000 . 1 . . . . 648 V C . 17265 1 66 . 1 1 10 10 VAL CA C 13 62.183 0.156 . 1 . . . . 648 V CA . 17265 1 67 . 1 1 10 10 VAL CB C 13 32.731 0.049 . 1 . . . . 648 V CB . 17265 1 68 . 1 1 10 10 VAL CG1 C 13 20.237 0.127 . 2 . . . . 648 V CG1 . 17265 1 69 . 1 1 10 10 VAL CG2 C 13 21.237 0.028 . 2 . . . . 648 V CG2 . 17265 1 70 . 1 1 10 10 VAL N N 15 120.176 0.026 . 1 . . . . 648 V N . 17265 1 71 . 1 1 11 11 SER H H 1 8.356 0.003 . 1 . . . . 649 S HN . 17265 1 72 . 1 1 11 11 SER HA H 1 4.410 0.004 . 1 . . . . 649 S HA . 17265 1 73 . 1 1 11 11 SER HB2 H 1 3.804 0.007 . 2 . . . . 649 S QB . 17265 1 74 . 1 1 11 11 SER HB3 H 1 3.804 0.007 . 2 . . . . 649 S QB . 17265 1 75 . 1 1 11 11 SER C C 13 179.101 0.000 . 1 . . . . 649 S C . 17265 1 76 . 1 1 11 11 SER CA C 13 58.400 0.017 . 1 . . . . 649 S CA . 17265 1 77 . 1 1 11 11 SER CB C 13 63.861 0.018 . 1 . . . . 649 S CB . 17265 1 78 . 1 1 11 11 SER N N 15 119.297 0.014 . 1 . . . . 649 S N . 17265 1 79 . 1 1 12 12 PHE H H 1 8.297 0.004 . 1 . . . . 650 F HN . 17265 1 80 . 1 1 12 12 PHE HA H 1 4.578 0.009 . 1 . . . . 650 F HA . 17265 1 81 . 1 1 12 12 PHE HB2 H 1 3.167 0.010 . 2 . . . . 650 F HB2 . 17265 1 82 . 1 1 12 12 PHE HB3 H 1 3.026 0.005 . 2 . . . . 650 F HB3 . 17265 1 83 . 1 1 12 12 PHE HD1 H 1 7.229 0.003 . 3 . . . . 650 F QD . 17265 1 84 . 1 1 12 12 PHE HD2 H 1 7.229 0.003 . 3 . . . . 650 F QD . 17265 1 85 . 1 1 12 12 PHE C C 13 177.862 0.000 . 1 . . . . 650 F C . 17265 1 86 . 1 1 12 12 PHE CA C 13 58.167 0.058 . 1 . . . . 650 F CA . 17265 1 87 . 1 1 12 12 PHE CB C 13 39.446 0.035 . 1 . . . . 650 F CB . 17265 1 88 . 1 1 12 12 PHE N N 15 122.672 0.023 . 1 . . . . 650 F N . 17265 1 89 . 1 1 13 13 GLU H H 1 8.328 0.003 . 1 . . . . 651 E HN . 17265 1 90 . 1 1 13 13 GLU HA H 1 4.168 0.007 . 1 . . . . 651 E HA . 17265 1 91 . 1 1 13 13 GLU HB2 H 1 2.104 0.004 . 2 . . . . 651 E HB2 . 17265 1 92 . 1 1 13 13 GLU HB3 H 1 1.922 0.006 . 2 . . . . 651 E HB3 . 17265 1 93 . 1 1 13 13 GLU HG2 H 1 2.293 0.002 . 2 . . . . 651 E QG . 17265 1 94 . 1 1 13 13 GLU HG3 H 1 2.293 0.002 . 2 . . . . 651 E QG . 17265 1 95 . 1 1 13 13 GLU C C 13 177.628 0.000 . 1 . . . . 651 E C . 17265 1 96 . 1 1 13 13 GLU CA C 13 57.272 0.097 . 1 . . . . 651 E CA . 17265 1 97 . 1 1 13 13 GLU CB C 13 30.448 0.101 . 1 . . . . 651 E CB . 17265 1 98 . 1 1 13 13 GLU CG C 13 34.288 0.022 . 1 . . . . 651 E CG . 17265 1 99 . 1 1 13 13 GLU N N 15 121.389 0.015 . 1 . . . . 651 E N . 17265 1 100 . 1 1 14 14 ASN H H 1 8.317 0.004 . 1 . . . . 652 N HN . 17265 1 101 . 1 1 14 14 ASN HA H 1 4.671 0.018 . 1 . . . . 652 N HA . 17265 1 102 . 1 1 14 14 ASN HB2 H 1 2.789 0.010 . 2 . . . . 652 N HB2 . 17265 1 103 . 1 1 14 14 ASN HB3 H 1 2.681 0.008 . 2 . . . . 652 N HB3 . 17265 1 104 . 1 1 14 14 ASN HD21 H 1 6.923 0.006 . 2 . . . . 652 N HD21 . 17265 1 105 . 1 1 14 14 ASN HD22 H 1 7.581 0.003 . 2 . . . . 652 N HD22 . 17265 1 106 . 1 1 14 14 ASN C C 13 178.470 0.000 . 1 . . . . 652 N C . 17265 1 107 . 1 1 14 14 ASN CA C 13 53.281 0.138 . 1 . . . . 652 N CA . 17265 1 108 . 1 1 14 14 ASN CB C 13 38.818 0.025 . 1 . . . . 652 N CB . 17265 1 109 . 1 1 14 14 ASN N N 15 119.310 0.022 . 1 . . . . 652 N N . 17265 1 110 . 1 1 14 14 ASN ND2 N 15 113.030 0.028 . 1 . . . . 652 N ND2 . 17265 1 111 . 1 1 15 15 ILE H H 1 7.967 0.005 . 1 . . . . 653 I HN . 17265 1 112 . 1 1 15 15 ILE HA H 1 4.025 0.006 . 1 . . . . 653 I HA . 17265 1 113 . 1 1 15 15 ILE HB H 1 1.729 0.005 . 1 . . . . 653 I HB . 17265 1 114 . 1 1 15 15 ILE HD11 H 1 0.797 0.011 . 1 . . . . 653 I QD1 . 17265 1 115 . 1 1 15 15 ILE HD12 H 1 0.797 0.011 . 1 . . . . 653 I QD1 . 17265 1 116 . 1 1 15 15 ILE HD13 H 1 0.797 0.011 . 1 . . . . 653 I QD1 . 17265 1 117 . 1 1 15 15 ILE HG12 H 1 1.379 0.006 . 2 . . . . 653 I HG12 . 17265 1 118 . 1 1 15 15 ILE HG13 H 1 1.089 0.008 . 2 . . . . 653 I HG13 . 17265 1 119 . 1 1 15 15 ILE HG21 H 1 0.628 0.011 . 1 . . . . 653 I QG2 . 17265 1 120 . 1 1 15 15 ILE HG22 H 1 0.628 0.011 . 1 . . . . 653 I QG2 . 17265 1 121 . 1 1 15 15 ILE HG23 H 1 0.628 0.011 . 1 . . . . 653 I QG2 . 17265 1 122 . 1 1 15 15 ILE C C 13 177.441 0.000 . 1 . . . . 653 I C . 17265 1 123 . 1 1 15 15 ILE CA C 13 61.373 0.086 . 1 . . . . 653 I CA . 17265 1 124 . 1 1 15 15 ILE CB C 13 38.657 0.081 . 1 . . . . 653 I CB . 17265 1 125 . 1 1 15 15 ILE CD1 C 13 13.002 0.127 . 1 . . . . 653 I CD1 . 17265 1 126 . 1 1 15 15 ILE CG1 C 13 27.280 0.055 . 1 . . . . 653 I CG1 . 17265 1 127 . 1 1 15 15 ILE CG2 C 13 17.145 0.090 . 1 . . . . 653 I CG2 . 17265 1 128 . 1 1 15 15 ILE N N 15 121.489 0.022 . 1 . . . . 653 I N . 17265 1 129 . 1 1 16 16 GLN H H 1 8.322 0.003 . 1 . . . . 654 Q HN . 17265 1 130 . 1 1 16 16 GLN HA H 1 4.260 0.003 . 1 . . . . 654 Q HA . 17265 1 131 . 1 1 16 16 GLN HB2 H 1 1.967 0.007 . 2 . . . . 654 Q HB2 . 17265 1 132 . 1 1 16 16 GLN HB3 H 1 1.868 0.004 . 2 . . . . 654 Q HB3 . 17265 1 133 . 1 1 16 16 GLN HE21 H 1 7.416 0.002 . 2 . . . . 654 Q HE21 . 17265 1 134 . 1 1 16 16 GLN HE22 H 1 6.829 0.001 . 2 . . . . 654 Q HE22 . 17265 1 135 . 1 1 16 16 GLN HG2 H 1 2.186 0.019 . 2 . . . . 654 Q QG . 17265 1 136 . 1 1 16 16 GLN HG3 H 1 2.186 0.019 . 2 . . . . 654 Q QG . 17265 1 137 . 1 1 16 16 GLN C C 13 178.049 0.000 . 1 . . . . 654 Q C . 17265 1 138 . 1 1 16 16 GLN CA C 13 55.803 0.138 . 1 . . . . 654 Q CA . 17265 1 139 . 1 1 16 16 GLN CB C 13 29.203 0.132 . 1 . . . . 654 Q CB . 17265 1 140 . 1 1 16 16 GLN CG C 13 33.609 0.064 . 1 . . . . 654 Q CG . 17265 1 141 . 1 1 16 16 GLN N N 15 124.087 0.015 . 1 . . . . 654 Q N . 17265 1 142 . 1 1 16 16 GLN NE2 N 15 112.821 0.000 . 1 . . . . 654 Q NE2 . 17265 1 143 . 1 1 17 17 TRP H H 1 8.048 0.003 . 1 . . . . 655 W HN . 17265 1 144 . 1 1 17 17 TRP HA H 1 4.679 0.023 . 1 . . . . 655 W HA . 17265 1 145 . 1 1 17 17 TRP HB2 H 1 3.313 0.012 . 2 . . . . 655 W HB2 . 17265 1 146 . 1 1 17 17 TRP HB3 H 1 3.203 0.008 . 2 . . . . 655 W HB3 . 17265 1 147 . 1 1 17 17 TRP HD1 H 1 7.229 0.002 . 1 . . . . 655 W HD1 . 17265 1 148 . 1 1 17 17 TRP HE1 H 1 10.107 0.001 . 1 . . . . 655 W HE1 . 17265 1 149 . 1 1 17 17 TRP HE3 H 1 7.577 0.001 . 1 . . . . 655 W HE3 . 17265 1 150 . 1 1 17 17 TRP HH2 H 1 7.173 0.004 . 1 . . . . 655 W HH2 . 17265 1 151 . 1 1 17 17 TRP HZ2 H 1 7.434 0.000 . 1 . . . . 655 W HZ2 . 17265 1 152 . 1 1 17 17 TRP HZ3 H 1 7.095 0.000 . 1 . . . . 655 W HZ3 . 17265 1 153 . 1 1 17 17 TRP C C 13 177.581 0.000 . 1 . . . . 655 W C . 17265 1 154 . 1 1 17 17 TRP CA C 13 57.146 0.119 . 1 . . . . 655 W CA . 17265 1 155 . 1 1 17 17 TRP CB C 13 29.770 0.046 . 1 . . . . 655 W CB . 17265 1 156 . 1 1 17 17 TRP N N 15 122.663 0.020 . 1 . . . . 655 W N . 17265 1 157 . 1 1 18 18 SER H H 1 8.139 0.002 . 1 . . . . 656 S HN . 17265 1 158 . 1 1 18 18 SER HA H 1 4.399 0.008 . 1 . . . . 656 S HA . 17265 1 159 . 1 1 18 18 SER HB2 H 1 3.770 0.005 . 2 . . . . 656 S HB2 . 17265 1 160 . 1 1 18 18 SER HB3 H 1 3.704 0.002 . 2 . . . . 656 S HB3 . 17265 1 161 . 1 1 18 18 SER C C 13 179.709 0.000 . 1 . . . . 656 S C . 17265 1 162 . 1 1 18 18 SER CA C 13 58.142 0.088 . 1 . . . . 656 S CA . 17265 1 163 . 1 1 18 18 SER CB C 13 64.097 0.061 . 1 . . . . 656 S CB . 17265 1 164 . 1 1 18 18 SER N N 15 117.082 0.018 . 1 . . . . 656 S N . 17265 1 165 . 1 1 19 19 ILE H H 1 8.021 0.003 . 1 . . . . 657 I HN . 17265 1 166 . 1 1 19 19 ILE HA H 1 4.130 0.030 . 1 . . . . 657 I HA . 17265 1 167 . 1 1 19 19 ILE HB H 1 1.819 0.016 . 1 . . . . 657 I HB . 17265 1 168 . 1 1 19 19 ILE HD11 H 1 0.861 0.013 . 1 . . . . 657 I QD1 . 17265 1 169 . 1 1 19 19 ILE HD12 H 1 0.861 0.013 . 1 . . . . 657 I QD1 . 17265 1 170 . 1 1 19 19 ILE HD13 H 1 0.861 0.013 . 1 . . . . 657 I QD1 . 17265 1 171 . 1 1 19 19 ILE HG12 H 1 1.451 0.012 . 2 . . . . 657 I HG12 . 17265 1 172 . 1 1 19 19 ILE HG13 H 1 1.148 0.028 . 2 . . . . 657 I HG13 . 17265 1 173 . 1 1 19 19 ILE HG21 H 1 0.876 0.014 . 1 . . . . 657 I QG2 . 17265 1 174 . 1 1 19 19 ILE HG22 H 1 0.876 0.014 . 1 . . . . 657 I QG2 . 17265 1 175 . 1 1 19 19 ILE HG23 H 1 0.876 0.014 . 1 . . . . 657 I QG2 . 17265 1 176 . 1 1 19 19 ILE C C 13 178.166 0.000 . 1 . . . . 657 I C . 17265 1 177 . 1 1 19 19 ILE CA C 13 61.111 0.177 . 1 . . . . 657 I CA . 17265 1 178 . 1 1 19 19 ILE CB C 13 38.818 0.153 . 1 . . . . 657 I CB . 17265 1 179 . 1 1 19 19 ILE CD1 C 13 12.966 0.144 . 1 . . . . 657 I CD1 . 17265 1 180 . 1 1 19 19 ILE CG1 C 13 27.271 0.043 . 1 . . . . 657 I CG1 . 17265 1 181 . 1 1 19 19 ILE CG2 C 13 17.214 0.127 . 1 . . . . 657 I CG2 . 17265 1 182 . 1 1 19 19 ILE N N 15 121.980 0.016 . 1 . . . . 657 I N . 17265 1 183 . 1 1 20 20 ASP H H 1 8.403 0.003 . 1 . . . . 658 D HN . 17265 1 184 . 1 1 20 20 ASP HA H 1 4.813 0.008 . 1 . . . . 658 D HA . 17265 1 185 . 1 1 20 20 ASP HB2 H 1 2.762 0.005 . 2 . . . . 658 D HB2 . 17265 1 186 . 1 1 20 20 ASP HB3 H 1 2.559 0.008 . 2 . . . . 658 D HB3 . 17265 1 187 . 1 1 20 20 ASP CA C 13 51.900 0.067 . 1 . . . . 658 D CA . 17265 1 188 . 1 1 20 20 ASP CB C 13 41.294 0.062 . 1 . . . . 658 D CB . 17265 1 189 . 1 1 20 20 ASP N N 15 125.720 0.039 . 1 . . . . 658 D N . 17265 1 190 . 1 1 21 21 PRO HA H 1 4.409 0.014 . 1 . . . . 659 P HA . 17265 1 191 . 1 1 21 21 PRO HB2 H 1 2.285 0.028 . 2 . . . . 659 P HB2 . 17265 1 192 . 1 1 21 21 PRO HB3 H 1 1.992 0.022 . 2 . . . . 659 P HB3 . 17265 1 193 . 1 1 21 21 PRO HD2 H 1 3.813 0.014 . 2 . . . . 659 P QD . 17265 1 194 . 1 1 21 21 PRO HD3 H 1 3.813 0.014 . 2 . . . . 659 P QD . 17265 1 195 . 1 1 21 21 PRO HG2 H 1 1.978 0.006 . 2 . . . . 659 P QG . 17265 1 196 . 1 1 21 21 PRO HG3 H 1 1.978 0.006 . 2 . . . . 659 P QG . 17265 1 197 . 1 1 21 21 PRO C C 13 175.898 0.000 . 1 . . . . 659 P C . 17265 1 198 . 1 1 21 21 PRO CA C 13 63.868 0.073 . 1 . . . . 659 P CA . 17265 1 199 . 1 1 21 21 PRO CB C 13 32.039 0.059 . 1 . . . . 659 P CB . 17265 1 200 . 1 1 21 21 PRO CD C 13 50.823 0.043 . 1 . . . . 659 P CD . 17265 1 201 . 1 1 21 21 PRO CG C 13 27.249 0.110 . 1 . . . . 659 P CG . 17265 1 202 . 1 1 22 22 GLY H H 1 8.564 0.003 . 1 . . . . 660 G HN . 17265 1 203 . 1 1 22 22 GLY HA2 H 1 3.982 0.006 . 1 . . . . 660 G HA1 . 17265 1 204 . 1 1 22 22 GLY HA3 H 1 3.850 0.005 . 2 . . . . 660 G HA2 . 17265 1 205 . 1 1 22 22 GLY C C 13 179.148 0.000 . 1 . . . . 660 G C . 17265 1 206 . 1 1 22 22 GLY CA C 13 45.304 0.071 . 1 . . . . 660 G CA . 17265 1 207 . 1 1 22 22 GLY N N 15 108.282 0.025 . 1 . . . . 660 G N . 17265 1 208 . 1 1 23 23 ALA H H 1 7.924 0.003 . 1 . . . . 661 A HN . 17265 1 209 . 1 1 23 23 ALA HA H 1 4.269 0.005 . 1 . . . . 661 A HA . 17265 1 210 . 1 1 23 23 ALA HB1 H 1 1.410 0.005 . 1 . . . . 661 A QB . 17265 1 211 . 1 1 23 23 ALA HB2 H 1 1.410 0.005 . 1 . . . . 661 A QB . 17265 1 212 . 1 1 23 23 ALA HB3 H 1 1.410 0.005 . 1 . . . . 661 A QB . 17265 1 213 . 1 1 23 23 ALA C C 13 176.015 0.000 . 1 . . . . 661 A C . 17265 1 214 . 1 1 23 23 ALA CA C 13 52.810 0.159 . 1 . . . . 661 A CA . 17265 1 215 . 1 1 23 23 ALA CB C 13 19.418 0.149 . 1 . . . . 661 A CB . 17265 1 216 . 1 1 23 23 ALA N N 15 123.894 0.011 . 1 . . . . 661 A N . 17265 1 217 . 1 1 24 24 ASP H H 1 8.390 0.003 . 1 . . . . 662 D HN . 17265 1 218 . 1 1 24 24 ASP HA H 1 4.648 0.006 . 1 . . . . 662 D HA . 17265 1 219 . 1 1 24 24 ASP HB2 H 1 2.844 0.005 . 2 . . . . 662 D HB2 . 17265 1 220 . 1 1 24 24 ASP HB3 H 1 2.730 0.008 . 2 . . . . 662 D HB3 . 17265 1 221 . 1 1 24 24 ASP C C 13 176.623 0.000 . 1 . . . . 662 D C . 17265 1 222 . 1 1 24 24 ASP CA C 13 54.337 0.122 . 1 . . . . 662 D CA . 17265 1 223 . 1 1 24 24 ASP CB C 13 41.005 0.031 . 1 . . . . 662 D CB . 17265 1 224 . 1 1 24 24 ASP N N 15 119.700 0.034 . 1 . . . . 662 D N . 17265 1 225 . 1 1 25 25 LEU H H 1 8.386 0.003 . 1 . . . . 663 L HN . 17265 1 226 . 1 1 25 25 LEU HA H 1 4.339 0.007 . 1 . . . . 663 L HA . 17265 1 227 . 1 1 25 25 LEU HB2 H 1 1.613 0.004 . 2 . . . . 663 L QB . 17265 1 228 . 1 1 25 25 LEU HB3 H 1 1.613 0.004 . 2 . . . . 663 L QB . 17265 1 229 . 1 1 25 25 LEU HD11 H 1 0.626 0.011 . 1 . . . . 663 L QD1 . 17265 1 230 . 1 1 25 25 LEU HD12 H 1 0.626 0.011 . 1 . . . . 663 L QD1 . 17265 1 231 . 1 1 25 25 LEU HD13 H 1 0.626 0.011 . 1 . . . . 663 L QD1 . 17265 1 232 . 1 1 25 25 LEU HD21 H 1 0.701 0.003 . 1 . . . . 663 L QD2 . 17265 1 233 . 1 1 25 25 LEU HD22 H 1 0.701 0.003 . 1 . . . . 663 L QD2 . 17265 1 234 . 1 1 25 25 LEU HD23 H 1 0.701 0.003 . 1 . . . . 663 L QD2 . 17265 1 235 . 1 1 25 25 LEU HG H 1 1.559 0.020 . 1 . . . . 663 L HG . 17265 1 236 . 1 1 25 25 LEU C C 13 175.384 0.000 . 1 . . . . 663 L C . 17265 1 237 . 1 1 25 25 LEU CA C 13 55.845 0.043 . 1 . . . . 663 L CA . 17265 1 238 . 1 1 25 25 LEU CB C 13 41.726 0.075 . 1 . . . . 663 L CB . 17265 1 239 . 1 1 25 25 LEU CD1 C 13 24.943 0.039 . 2 . . . . 663 L CD1 . 17265 1 240 . 1 1 25 25 LEU CD2 C 13 23.291 0.065 . 2 . . . . 663 L CD2 . 17265 1 241 . 1 1 25 25 LEU CG C 13 27.110 0.051 . 1 . . . . 663 L CG . 17265 1 242 . 1 1 25 25 LEU N N 15 124.309 0.017 . 1 . . . . 663 L N . 17265 1 243 . 1 1 26 26 SER H H 1 8.336 0.003 . 1 . . . . 664 S HN . 17265 1 244 . 1 1 26 26 SER HA H 1 4.173 0.010 . 1 . . . . 664 S HA . 17265 1 245 . 1 1 26 26 SER HB2 H 1 3.960 0.004 . 2 . . . . 664 S QB . 17265 1 246 . 1 1 26 26 SER HB3 H 1 3.960 0.004 . 2 . . . . 664 S QB . 17265 1 247 . 1 1 26 26 SER C C 13 177.184 0.000 . 1 . . . . 664 S C . 17265 1 248 . 1 1 26 26 SER CA C 13 61.461 0.065 . 1 . . . . 664 S CA . 17265 1 249 . 1 1 26 26 SER CB C 13 63.114 0.061 . 1 . . . . 664 S CB . 17265 1 250 . 1 1 26 26 SER N N 15 115.215 0.065 . 1 . . . . 664 S N . 17265 1 251 . 1 1 27 27 GLN H H 1 8.268 0.005 . 1 . . . . 665 Q HN . 17265 1 252 . 1 1 27 27 GLN HA H 1 4.053 0.006 . 1 . . . . 665 Q HA . 17265 1 253 . 1 1 27 27 GLN HB2 H 1 1.765 0.005 . 2 . . . . 665 Q HB2 . 17265 1 254 . 1 1 27 27 GLN HB3 H 1 1.615 0.008 . 2 . . . . 665 Q HB3 . 17265 1 255 . 1 1 27 27 GLN HE21 H 1 7.389 0.001 . 2 . . . . 665 Q HE21 . 17265 1 256 . 1 1 27 27 GLN HE22 H 1 6.829 0.002 . 2 . . . . 665 Q HE22 . 17265 1 257 . 1 1 27 27 GLN HG2 H 1 1.843 0.005 . 2 . . . . 665 Q HG2 . 17265 1 258 . 1 1 27 27 GLN HG3 H 1 1.760 0.013 . 2 . . . . 665 Q HG3 . 17265 1 259 . 1 1 27 27 GLN C C 13 177.792 0.000 . 1 . . . . 665 Q C . 17265 1 260 . 1 1 27 27 GLN CA C 13 57.515 0.113 . 1 . . . . 665 Q CA . 17265 1 261 . 1 1 27 27 GLN CB C 13 28.327 0.096 . 1 . . . . 665 Q CB . 17265 1 262 . 1 1 27 27 GLN CG C 13 33.217 0.033 . 1 . . . . 665 Q CG . 17265 1 263 . 1 1 27 27 GLN N N 15 121.172 0.020 . 1 . . . . 665 Q N . 17265 1 264 . 1 1 27 27 GLN NE2 N 15 112.400 0.000 . 1 . . . . 665 Q NE2 . 17265 1 265 . 1 1 28 28 TYR H H 1 7.790 0.004 . 1 . . . . 666 Y HN . 17265 1 266 . 1 1 28 28 TYR HA H 1 4.752 0.007 . 1 . . . . 666 Y HA . 17265 1 267 . 1 1 28 28 TYR HB2 H 1 3.649 0.010 . 2 . . . . 666 Y HB2 . 17265 1 268 . 1 1 28 28 TYR HB3 H 1 2.525 0.010 . 2 . . . . 666 Y HB3 . 17265 1 269 . 1 1 28 28 TYR HD1 H 1 7.249 0.009 . 3 . . . . 666 Y QD . 17265 1 270 . 1 1 28 28 TYR HD2 H 1 7.249 0.009 . 3 . . . . 666 Y QD . 17265 1 271 . 1 1 28 28 TYR HE1 H 1 6.820 0.002 . 3 . . . . 666 Y QE . 17265 1 272 . 1 1 28 28 TYR HE2 H 1 6.820 0.002 . 3 . . . . 666 Y QE . 17265 1 273 . 1 1 28 28 TYR C C 13 179.194 0.000 . 1 . . . . 666 Y C . 17265 1 274 . 1 1 28 28 TYR CA C 13 57.408 0.087 . 1 . . . . 666 Y CA . 17265 1 275 . 1 1 28 28 TYR CB C 13 38.006 0.083 . 1 . . . . 666 Y CB . 17265 1 276 . 1 1 28 28 TYR N N 15 117.153 0.042 . 1 . . . . 666 Y N . 17265 1 277 . 1 1 29 29 LYS H H 1 7.185 0.004 . 1 . . . . 667 K HN . 17265 1 278 . 1 1 29 29 LYS HA H 1 3.838 0.011 . 1 . . . . 667 K HA . 17265 1 279 . 1 1 29 29 LYS HB2 H 1 1.684 0.007 . 2 . . . . 667 K HB2 . 17265 1 280 . 1 1 29 29 LYS HB3 H 1 1.628 0.008 . 2 . . . . 667 K HB3 . 17265 1 281 . 1 1 29 29 LYS HD2 H 1 1.171 0.009 . 2 . . . . 667 K QD . 17265 1 282 . 1 1 29 29 LYS HD3 H 1 1.171 0.009 . 2 . . . . 667 K QD . 17265 1 283 . 1 1 29 29 LYS HE2 H 1 2.956 0.003 . 2 . . . . 667 K QE . 17265 1 284 . 1 1 29 29 LYS HE3 H 1 2.956 0.003 . 2 . . . . 667 K QE . 17265 1 285 . 1 1 29 29 LYS HG2 H 1 1.180 0.007 . 2 . . . . 667 K QG . 17265 1 286 . 1 1 29 29 LYS HG3 H 1 1.180 0.007 . 2 . . . . 667 K QG . 17265 1 287 . 1 1 29 29 LYS C C 13 177.464 0.000 . 1 . . . . 667 K C . 17265 1 288 . 1 1 29 29 LYS CA C 13 56.869 0.122 . 1 . . . . 667 K CA . 17265 1 289 . 1 1 29 29 LYS CB C 13 32.914 0.106 . 1 . . . . 667 K CB . 17265 1 290 . 1 1 29 29 LYS CD C 13 29.178 0.092 . 1 . . . . 667 K CD . 17265 1 291 . 1 1 29 29 LYS CE C 13 42.043 0.043 . 1 . . . . 667 K CE . 17265 1 292 . 1 1 29 29 LYS CG C 13 24.812 0.094 . 1 . . . . 667 K CG . 17265 1 293 . 1 1 29 29 LYS N N 15 121.144 0.064 . 1 . . . . 667 K N . 17265 1 294 . 1 1 30 30 MET H H 1 8.644 0.005 . 1 . . . . 668 M HN . 17265 1 295 . 1 1 30 30 MET HA H 1 4.295 0.004 . 1 . . . . 668 M HA . 17265 1 296 . 1 1 30 30 MET HB2 H 1 1.811 0.008 . 2 . . . . 668 M HB2 . 17265 1 297 . 1 1 30 30 MET HB3 H 1 1.414 0.006 . 2 . . . . 668 M HB3 . 17265 1 298 . 1 1 30 30 MET HE1 H 1 2.001 0.003 . 1 . . . . 668 M QE . 17265 1 299 . 1 1 30 30 MET HE2 H 1 2.001 0.003 . 1 . . . . 668 M QE . 17265 1 300 . 1 1 30 30 MET HE3 H 1 2.001 0.003 . 1 . . . . 668 M QE . 17265 1 301 . 1 1 30 30 MET HG2 H 1 2.202 0.005 . 2 . . . . 668 M QG . 17265 1 302 . 1 1 30 30 MET HG3 H 1 2.202 0.005 . 2 . . . . 668 M QG . 17265 1 303 . 1 1 30 30 MET C C 13 178.844 0.000 . 1 . . . . 668 M C . 17265 1 304 . 1 1 30 30 MET CA C 13 54.719 0.059 . 1 . . . . 668 M CA . 17265 1 305 . 1 1 30 30 MET CB C 13 35.202 0.123 . 1 . . . . 668 M CB . 17265 1 306 . 1 1 30 30 MET CE C 13 16.692 0.071 . 1 . . . . 668 M CE . 17265 1 307 . 1 1 30 30 MET CG C 13 31.105 0.081 . 1 . . . . 668 M CG . 17265 1 308 . 1 1 30 30 MET N N 15 128.446 0.025 . 1 . . . . 668 M N . 17265 1 309 . 1 1 31 31 ASP H H 1 8.509 0.003 . 1 . . . . 669 D HN . 17265 1 310 . 1 1 31 31 ASP HA H 1 4.592 0.008 . 1 . . . . 669 D HA . 17265 1 311 . 1 1 31 31 ASP HB2 H 1 2.620 0.002 . 2 . . . . 669 D HB2 . 17265 1 312 . 1 1 31 31 ASP HB3 H 1 2.507 0.004 . 2 . . . . 669 D HB3 . 17265 1 313 . 1 1 31 31 ASP C C 13 178.189 0.000 . 1 . . . . 669 D C . 17265 1 314 . 1 1 31 31 ASP CA C 13 54.855 0.132 . 1 . . . . 669 D CA . 17265 1 315 . 1 1 31 31 ASP CB C 13 41.193 0.053 . 1 . . . . 669 D CB . 17265 1 316 . 1 1 31 31 ASP N N 15 126.588 0.016 . 1 . . . . 669 D N . 17265 1 317 . 1 1 32 32 VAL H H 1 8.423 0.003 . 1 . . . . 670 V HN . 17265 1 318 . 1 1 32 32 VAL HA H 1 4.440 0.007 . 1 . . . . 670 V HA . 17265 1 319 . 1 1 32 32 VAL HB H 1 1.893 0.005 . 1 . . . . 670 V HB . 17265 1 320 . 1 1 32 32 VAL HG11 H 1 0.722 0.006 . 1 . . . . 670 V QG1 . 17265 1 321 . 1 1 32 32 VAL HG12 H 1 0.722 0.006 . 1 . . . . 670 V QG1 . 17265 1 322 . 1 1 32 32 VAL HG13 H 1 0.722 0.006 . 1 . . . . 670 V QG1 . 17265 1 323 . 1 1 32 32 VAL HG21 H 1 0.652 0.004 . 1 . . . . 670 V QG2 . 17265 1 324 . 1 1 32 32 VAL HG22 H 1 0.652 0.004 . 1 . . . . 670 V QG2 . 17265 1 325 . 1 1 32 32 VAL HG23 H 1 0.652 0.004 . 1 . . . . 670 V QG2 . 17265 1 326 . 1 1 32 32 VAL C C 13 178.142 0.000 . 1 . . . . 670 V C . 17265 1 327 . 1 1 32 32 VAL CA C 13 61.905 0.099 . 1 . . . . 670 V CA . 17265 1 328 . 1 1 32 32 VAL CB C 13 33.857 0.076 . 1 . . . . 670 V CB . 17265 1 329 . 1 1 32 32 VAL CG1 C 13 22.535 0.107 . 2 . . . . 670 V CG1 . 17265 1 330 . 1 1 32 32 VAL CG2 C 13 21.334 0.085 . 2 . . . . 670 V CG2 . 17265 1 331 . 1 1 32 32 VAL N N 15 125.608 0.014 . 1 . . . . 670 V N . 17265 1 332 . 1 1 33 33 THR H H 1 8.941 0.003 . 1 . . . . 671 T HN . 17265 1 333 . 1 1 33 33 THR HA H 1 4.696 0.006 . 1 . . . . 671 T HA . 17265 1 334 . 1 1 33 33 THR HB H 1 4.248 0.004 . 1 . . . . 671 T HB . 17265 1 335 . 1 1 33 33 THR HG21 H 1 1.266 0.003 . 1 . . . . 671 T QG2 . 17265 1 336 . 1 1 33 33 THR HG22 H 1 1.266 0.003 . 1 . . . . 671 T QG2 . 17265 1 337 . 1 1 33 33 THR HG23 H 1 1.266 0.003 . 1 . . . . 671 T QG2 . 17265 1 338 . 1 1 33 33 THR C C 13 180.761 0.000 . 1 . . . . 671 T C . 17265 1 339 . 1 1 33 33 THR CA C 13 61.737 0.060 . 1 . . . . 671 T CA . 17265 1 340 . 1 1 33 33 THR CB C 13 71.331 0.053 . 1 . . . . 671 T CB . 17265 1 341 . 1 1 33 33 THR CG2 C 13 21.691 0.056 . 1 . . . . 671 T CG2 . 17265 1 342 . 1 1 33 33 THR N N 15 124.804 0.018 . 1 . . . . 671 T N . 17265 1 343 . 1 1 34 34 VAL H H 1 8.964 0.004 . 1 . . . . 672 V HN . 17265 1 344 . 1 1 34 34 VAL HA H 1 4.555 0.008 . 1 . . . . 672 V HA . 17265 1 345 . 1 1 34 34 VAL HB H 1 2.043 0.005 . 1 . . . . 672 V HB . 17265 1 346 . 1 1 34 34 VAL HG11 H 1 0.981 0.006 . 1 . . . . 672 V QG1 . 17265 1 347 . 1 1 34 34 VAL HG12 H 1 0.981 0.006 . 1 . . . . 672 V QG1 . 17265 1 348 . 1 1 34 34 VAL HG13 H 1 0.981 0.006 . 1 . . . . 672 V QG1 . 17265 1 349 . 1 1 34 34 VAL HG21 H 1 0.917 0.007 . 1 . . . . 672 V QG2 . 17265 1 350 . 1 1 34 34 VAL HG22 H 1 0.917 0.007 . 1 . . . . 672 V QG2 . 17265 1 351 . 1 1 34 34 VAL HG23 H 1 0.917 0.007 . 1 . . . . 672 V QG2 . 17265 1 352 . 1 1 34 34 VAL C C 13 177.909 0.000 . 1 . . . . 672 V C . 17265 1 353 . 1 1 34 34 VAL CA C 13 62.282 0.115 . 1 . . . . 672 V CA . 17265 1 354 . 1 1 34 34 VAL CB C 13 32.491 0.231 . 1 . . . . 672 V CB . 17265 1 355 . 1 1 34 34 VAL CG1 C 13 21.247 0.102 . 2 . . . . 672 V CG1 . 17265 1 356 . 1 1 34 34 VAL CG2 C 13 20.822 0.090 . 2 . . . . 672 V CG2 . 17265 1 357 . 1 1 34 34 VAL N N 15 127.344 0.067 . 1 . . . . 672 V N . 17265 1 358 . 1 1 35 35 ILE H H 1 9.508 0.002 . 1 . . . . 673 I HN . 17265 1 359 . 1 1 35 35 ILE HA H 1 4.372 0.006 . 1 . . . . 673 I HA . 17265 1 360 . 1 1 35 35 ILE HB H 1 1.903 0.011 . 1 . . . . 673 I HB . 17265 1 361 . 1 1 35 35 ILE HD11 H 1 0.823 0.007 . 1 . . . . 673 I QD1 . 17265 1 362 . 1 1 35 35 ILE HD12 H 1 0.823 0.007 . 1 . . . . 673 I QD1 . 17265 1 363 . 1 1 35 35 ILE HD13 H 1 0.823 0.007 . 1 . . . . 673 I QD1 . 17265 1 364 . 1 1 35 35 ILE HG12 H 1 1.497 0.006 . 2 . . . . 673 I HG12 . 17265 1 365 . 1 1 35 35 ILE HG13 H 1 1.250 0.007 . 2 . . . . 673 I HG13 . 17265 1 366 . 1 1 35 35 ILE HG21 H 1 0.776 0.012 . 1 . . . . 673 I QG2 . 17265 1 367 . 1 1 35 35 ILE HG22 H 1 0.776 0.012 . 1 . . . . 673 I QG2 . 17265 1 368 . 1 1 35 35 ILE HG23 H 1 0.776 0.012 . 1 . . . . 673 I QG2 . 17265 1 369 . 1 1 35 35 ILE C C 13 179.428 0.000 . 1 . . . . 673 I C . 17265 1 370 . 1 1 35 35 ILE CA C 13 59.912 0.149 . 1 . . . . 673 I CA . 17265 1 371 . 1 1 35 35 ILE CB C 13 39.303 0.143 . 1 . . . . 673 I CB . 17265 1 372 . 1 1 35 35 ILE CD1 C 13 13.089 0.032 . 1 . . . . 673 I CD1 . 17265 1 373 . 1 1 35 35 ILE CG1 C 13 27.741 0.054 . 1 . . . . 673 I CG1 . 17265 1 374 . 1 1 35 35 ILE CG2 C 13 16.941 0.092 . 1 . . . . 673 I CG2 . 17265 1 375 . 1 1 35 35 ILE N N 15 131.055 0.057 . 1 . . . . 673 I N . 17265 1 376 . 1 1 36 36 ASP H H 1 8.680 0.004 . 1 . . . . 674 D HN . 17265 1 377 . 1 1 36 36 ASP HA H 1 4.773 0.003 . 1 . . . . 674 D HA . 17265 1 378 . 1 1 36 36 ASP HB2 H 1 3.120 0.005 . 2 . . . . 674 D HB2 . 17265 1 379 . 1 1 36 36 ASP HB3 H 1 2.678 0.012 . 2 . . . . 674 D HB3 . 17265 1 380 . 1 1 36 36 ASP C C 13 175.571 0.000 . 1 . . . . 674 D C . 17265 1 381 . 1 1 36 36 ASP CA C 13 52.015 0.080 . 1 . . . . 674 D CA . 17265 1 382 . 1 1 36 36 ASP CB C 13 41.740 0.030 . 1 . . . . 674 D CB . 17265 1 383 . 1 1 36 36 ASP N N 15 125.358 0.023 . 1 . . . . 674 D N . 17265 1 384 . 1 1 37 37 THR H H 1 8.672 0.003 . 1 . . . . 675 T HN . 17265 1 385 . 1 1 37 37 THR HA H 1 4.051 0.004 . 1 . . . . 675 T HA . 17265 1 386 . 1 1 37 37 THR HB H 1 4.316 0.003 . 1 . . . . 675 T HB . 17265 1 387 . 1 1 37 37 THR HG21 H 1 1.227 0.004 . 1 . . . . 675 T QG2 . 17265 1 388 . 1 1 37 37 THR HG22 H 1 1.227 0.004 . 1 . . . . 675 T QG2 . 17265 1 389 . 1 1 37 37 THR HG23 H 1 1.227 0.004 . 1 . . . . 675 T QG2 . 17265 1 390 . 1 1 37 37 THR C C 13 179.007 0.000 . 1 . . . . 675 T C . 17265 1 391 . 1 1 37 37 THR CA C 13 63.825 0.091 . 1 . . . . 675 T CA . 17265 1 392 . 1 1 37 37 THR CB C 13 69.611 0.104 . 1 . . . . 675 T CB . 17265 1 393 . 1 1 37 37 THR CG2 C 13 22.087 0.197 . 1 . . . . 675 T CG2 . 17265 1 394 . 1 1 37 37 THR N N 15 117.009 0.035 . 1 . . . . 675 T N . 17265 1 395 . 1 1 38 38 LYS H H 1 8.332 0.006 . 1 . . . . 676 K HN . 17265 1 396 . 1 1 38 38 LYS HA H 1 4.212 0.004 . 1 . . . . 676 K HA . 17265 1 397 . 1 1 38 38 LYS HB2 H 1 1.834 0.004 . 2 . . . . 676 K HB2 . 17265 1 398 . 1 1 38 38 LYS HB3 H 1 1.627 0.008 . 2 . . . . 676 K HB3 . 17265 1 399 . 1 1 38 38 LYS HD2 H 1 1.570 0.003 . 2 . . . . 676 K QD . 17265 1 400 . 1 1 38 38 LYS HD3 H 1 1.570 0.003 . 2 . . . . 676 K QD . 17265 1 401 . 1 1 38 38 LYS HE2 H 1 2.937 0.002 . 2 . . . . 676 K HE2 . 17265 1 402 . 1 1 38 38 LYS HE3 H 1 2.910 0.002 . 2 . . . . 676 K HE3 . 17265 1 403 . 1 1 38 38 LYS HG2 H 1 1.345 0.004 . 2 . . . . 676 K HG2 . 17265 1 404 . 1 1 38 38 LYS HG3 H 1 1.270 0.008 . 2 . . . . 676 K HG3 . 17265 1 405 . 1 1 38 38 LYS C C 13 176.903 0.000 . 1 . . . . 676 K C . 17265 1 406 . 1 1 38 38 LYS CA C 13 56.882 0.136 . 1 . . . . 676 K CA . 17265 1 407 . 1 1 38 38 LYS CB C 13 32.214 0.039 . 1 . . . . 676 K CB . 17265 1 408 . 1 1 38 38 LYS CD C 13 28.864 0.066 . 1 . . . . 676 K CD . 17265 1 409 . 1 1 38 38 LYS CE C 13 42.093 0.064 . 1 . . . . 676 K CE . 17265 1 410 . 1 1 38 38 LYS CG C 13 25.007 0.088 . 1 . . . . 676 K CG . 17265 1 411 . 1 1 38 38 LYS N N 15 122.296 0.063 . 1 . . . . 676 K N . 17265 1 412 . 1 1 39 39 ASP H H 1 7.616 0.003 . 1 . . . . 677 D HN . 17265 1 413 . 1 1 39 39 ASP HA H 1 4.586 0.006 . 1 . . . . 677 D HA . 17265 1 414 . 1 1 39 39 ASP HB2 H 1 2.766 0.005 . 2 . . . . 677 D QB . 17265 1 415 . 1 1 39 39 ASP HB3 H 1 2.766 0.005 . 2 . . . . 677 D QB . 17265 1 416 . 1 1 39 39 ASP C C 13 176.576 0.000 . 1 . . . . 677 D C . 17265 1 417 . 1 1 39 39 ASP CA C 13 54.021 0.060 . 1 . . . . 677 D CA . 17265 1 418 . 1 1 39 39 ASP CB C 13 41.254 0.055 . 1 . . . . 677 D CB . 17265 1 419 . 1 1 39 39 ASP N N 15 119.281 0.023 . 1 . . . . 677 D N . 17265 1 420 . 1 1 40 40 GLY H H 1 8.500 0.002 . 1 . . . . 678 G HN . 17265 1 421 . 1 1 40 40 GLY HA2 H 1 3.947 0.006 . 2 . . . . 678 G QA . 17265 1 422 . 1 1 40 40 GLY HA3 H 1 3.947 0.006 . 2 . . . . 678 G QA . 17265 1 423 . 1 1 40 40 GLY C C 13 178.680 0.000 . 1 . . . . 678 G C . 17265 1 424 . 1 1 40 40 GLY CA C 13 45.962 0.063 . 1 . . . . 678 G CA . 17265 1 425 . 1 1 40 40 GLY N N 15 111.298 0.008 . 1 . . . . 678 G N . 17265 1 426 . 1 1 41 41 SER H H 1 8.401 0.002 . 1 . . . . 679 S HN . 17265 1 427 . 1 1 41 41 SER HA H 1 4.355 0.006 . 1 . . . . 679 S HA . 17265 1 428 . 1 1 41 41 SER HB2 H 1 3.957 0.004 . 2 . . . . 679 S QB . 17265 1 429 . 1 1 41 41 SER HB3 H 1 3.957 0.004 . 2 . . . . 679 S QB . 17265 1 430 . 1 1 41 41 SER C C 13 178.727 0.000 . 1 . . . . 679 S C . 17265 1 431 . 1 1 41 41 SER CA C 13 59.443 0.081 . 1 . . . . 679 S CA . 17265 1 432 . 1 1 41 41 SER CB C 13 63.782 0.064 . 1 . . . . 679 S CB . 17265 1 433 . 1 1 41 41 SER N N 15 116.703 0.017 . 1 . . . . 679 S N . 17265 1 434 . 1 1 42 42 GLN H H 1 8.383 0.006 . 1 . . . . 680 Q HN . 17265 1 435 . 1 1 42 42 GLN HA H 1 4.521 0.010 . 1 . . . . 680 Q HA . 17265 1 436 . 1 1 42 42 GLN HB2 H 1 2.126 0.005 . 2 . . . . 680 Q HB2 . 17265 1 437 . 1 1 42 42 GLN HB3 H 1 1.972 0.007 . 2 . . . . 680 Q HB3 . 17265 1 438 . 1 1 42 42 GLN HE21 H 1 7.528 0.005 . 2 . . . . 680 Q HE21 . 17265 1 439 . 1 1 42 42 GLN HE22 H 1 6.850 0.008 . 2 . . . . 680 Q HE22 . 17265 1 440 . 1 1 42 42 GLN HG2 H 1 2.336 0.011 . 2 . . . . 680 Q HG2 . 17265 1 441 . 1 1 42 42 GLN HG3 H 1 2.369 0.002 . 2 . . . . 680 Q HG3 . 17265 1 442 . 1 1 42 42 GLN C C 13 177.324 0.000 . 1 . . . . 680 Q C . 17265 1 443 . 1 1 42 42 GLN CA C 13 55.719 0.221 . 1 . . . . 680 Q CA . 17265 1 444 . 1 1 42 42 GLN CB C 13 29.350 0.089 . 1 . . . . 680 Q CB . 17265 1 445 . 1 1 42 42 GLN CG C 13 33.791 0.103 . 1 . . . . 680 Q CG . 17265 1 446 . 1 1 42 42 GLN N N 15 120.910 0.019 . 1 . . . . 680 Q N . 17265 1 447 . 1 1 42 42 GLN NE2 N 15 112.461 0.000 . 1 . . . . 680 Q NE2 . 17265 1 448 . 1 1 43 43 SER H H 1 8.283 0.002 . 1 . . . . 681 S HN . 17265 1 449 . 1 1 43 43 SER HA H 1 4.423 0.002 . 1 . . . . 681 S HA . 17265 1 450 . 1 1 43 43 SER HB2 H 1 3.855 0.011 . 2 . . . . 681 S QB . 17265 1 451 . 1 1 43 43 SER HB3 H 1 3.855 0.011 . 2 . . . . 681 S QB . 17265 1 452 . 1 1 43 43 SER C C 13 178.937 0.000 . 1 . . . . 681 S C . 17265 1 453 . 1 1 43 43 SER CA C 13 58.710 0.036 . 1 . . . . 681 S CA . 17265 1 454 . 1 1 43 43 SER CB C 13 64.025 0.032 . 1 . . . . 681 S CB . 17265 1 455 . 1 1 43 43 SER N N 15 116.388 0.014 . 1 . . . . 681 S N . 17265 1 456 . 1 1 44 44 LYS H H 1 8.333 0.003 . 1 . . . . 682 K HN . 17265 1 457 . 1 1 44 44 LYS HA H 1 4.364 0.007 . 1 . . . . 682 K HA . 17265 1 458 . 1 1 44 44 LYS HB2 H 1 1.836 0.007 . 2 . . . . 682 K HB2 . 17265 1 459 . 1 1 44 44 LYS HB3 H 1 1.738 0.018 . 2 . . . . 682 K HB3 . 17265 1 460 . 1 1 44 44 LYS HD2 H 1 1.660 0.013 . 2 . . . . 682 K QD . 17265 1 461 . 1 1 44 44 LYS HD3 H 1 1.660 0.013 . 2 . . . . 682 K QD . 17265 1 462 . 1 1 44 44 LYS HE2 H 1 2.978 0.019 . 2 . . . . 682 K QE . 17265 1 463 . 1 1 44 44 LYS HE3 H 1 2.978 0.019 . 2 . . . . 682 K QE . 17265 1 464 . 1 1 44 44 LYS HG2 H 1 1.407 0.007 . 2 . . . . 682 K QG . 17265 1 465 . 1 1 44 44 LYS HG3 H 1 1.407 0.007 . 2 . . . . 682 K QG . 17265 1 466 . 1 1 44 44 LYS C C 13 176.646 0.000 . 1 . . . . 682 K C . 17265 1 467 . 1 1 44 44 LYS CA C 13 56.420 0.076 . 1 . . . . 682 K CA . 17265 1 468 . 1 1 44 44 LYS CB C 13 32.834 0.136 . 1 . . . . 682 K CB . 17265 1 469 . 1 1 44 44 LYS CD C 13 29.039 0.204 . 1 . . . . 682 K CD . 17265 1 470 . 1 1 44 44 LYS CE C 13 42.111 0.051 . 1 . . . . 682 K CE . 17265 1 471 . 1 1 44 44 LYS CG C 13 24.684 0.118 . 1 . . . . 682 K CG . 17265 1 472 . 1 1 44 44 LYS N N 15 122.786 0.048 . 1 . . . . 682 K N . 17265 1 473 . 1 1 45 45 LEU H H 1 8.189 0.004 . 1 . . . . 683 L HN . 17265 1 474 . 1 1 45 45 LEU HA H 1 4.270 0.005 . 1 . . . . 683 L HA . 17265 1 475 . 1 1 45 45 LEU HB2 H 1 1.554 0.004 . 2 . . . . 683 L QB . 17265 1 476 . 1 1 45 45 LEU HB3 H 1 1.554 0.004 . 2 . . . . 683 L QB . 17265 1 477 . 1 1 45 45 LEU HD11 H 1 0.824 0.006 . 1 . . . . 683 L QD1 . 17265 1 478 . 1 1 45 45 LEU HD12 H 1 0.824 0.006 . 1 . . . . 683 L QD1 . 17265 1 479 . 1 1 45 45 LEU HD13 H 1 0.824 0.006 . 1 . . . . 683 L QD1 . 17265 1 480 . 1 1 45 45 LEU HD21 H 1 0.783 0.003 . 1 . . . . 683 L QD2 . 17265 1 481 . 1 1 45 45 LEU HD22 H 1 0.783 0.003 . 1 . . . . 683 L QD2 . 17265 1 482 . 1 1 45 45 LEU HD23 H 1 0.783 0.003 . 1 . . . . 683 L QD2 . 17265 1 483 . 1 1 45 45 LEU HG H 1 1.543 0.005 . 1 . . . . 683 L HG . 17265 1 484 . 1 1 45 45 LEU C C 13 175.664 0.000 . 1 . . . . 683 L C . 17265 1 485 . 1 1 45 45 LEU CA C 13 55.486 0.106 . 1 . . . . 683 L CA . 17265 1 486 . 1 1 45 45 LEU CB C 13 42.084 0.062 . 1 . . . . 683 L CB . 17265 1 487 . 1 1 45 45 LEU CD1 C 13 24.842 0.135 . 2 . . . . 683 L CD1 . 17265 1 488 . 1 1 45 45 LEU CD2 C 13 23.360 0.040 . 2 . . . . 683 L CD2 . 17265 1 489 . 1 1 45 45 LEU CG C 13 26.659 0.144 . 1 . . . . 683 L CG . 17265 1 490 . 1 1 45 45 LEU N N 15 122.889 0.017 . 1 . . . . 683 L N . 17265 1 491 . 1 1 46 46 GLY H H 1 8.427 0.002 . 1 . . . . 684 G HN . 17265 1 492 . 1 1 46 46 GLY HA2 H 1 3.959 0.000 . 1 . . . . 684 G HA1 . 17265 1 493 . 1 1 46 46 GLY HA3 H 1 3.886 0.000 . 2 . . . . 684 G HA2 . 17265 1 494 . 1 1 46 46 GLY CA C 13 45.393 0.000 . 1 . . . . 684 G CA . 17265 1 495 . 1 1 46 46 GLY N N 15 110.183 0.032 . 1 . . . . 684 G N . 17265 1 496 . 1 1 50 50 SER H H 1 7.199 0.003 . 1 . . . . 903 S HN . 17265 1 497 . 1 1 50 50 SER HA H 1 4.566 0.008 . 1 . . . . 903 S HA . 17265 1 498 . 1 1 50 50 SER HB2 H 1 3.545 0.003 . 1 . . . . 903 S HB2 . 17265 1 499 . 1 1 50 50 SER HB3 H 1 3.973 0.008 . 1 . . . . 903 S HB3 . 17265 1 500 . 1 1 50 50 SER N N 15 113.099 0.004 . 1 . . . . 903 S N . 17265 1 501 . 1 1 52 52 GLY HA2 H 1 3.878 0.004 . 2 . . . . 905 G QA . 17265 1 502 . 1 1 52 52 GLY HA3 H 1 3.878 0.004 . 2 . . . . 905 G QA . 17265 1 503 . 1 1 52 52 GLY C C 13 179.615 0.000 . 1 . . . . 905 G C . 17265 1 504 . 1 1 52 52 GLY CA C 13 45.175 0.011 . 1 . . . . 905 G CA . 17265 1 505 . 1 1 53 53 HIS H H 1 8.340 0.006 . 1 . . . . 906 H HN . 17265 1 506 . 1 1 53 53 HIS HA H 1 4.648 0.007 . 1 . . . . 906 H HA . 17265 1 507 . 1 1 53 53 HIS HB2 H 1 3.119 0.003 . 2 . . . . 906 H QB . 17265 1 508 . 1 1 53 53 HIS HB3 H 1 3.119 0.003 . 2 . . . . 906 H QB . 17265 1 509 . 1 1 53 53 HIS C C 13 178.610 0.000 . 1 . . . . 906 H C . 17265 1 510 . 1 1 53 53 HIS CA C 13 55.801 0.096 . 1 . . . . 906 H CA . 17265 1 511 . 1 1 53 53 HIS CB C 13 29.713 0.015 . 1 . . . . 906 H CB . 17265 1 512 . 1 1 53 53 HIS N N 15 118.785 0.015 . 1 . . . . 906 H N . 17265 1 513 . 1 1 54 54 MET H H 1 8.486 0.004 . 1 . . . . 907 M HN . 17265 1 514 . 1 1 54 54 MET HA H 1 4.425 0.004 . 1 . . . . 907 M HA . 17265 1 515 . 1 1 54 54 MET HB2 H 1 2.018 0.004 . 2 . . . . 907 M HB2 . 17265 1 516 . 1 1 54 54 MET HB3 H 1 1.934 0.009 . 2 . . . . 907 M HB3 . 17265 1 517 . 1 1 54 54 MET HG2 H 1 2.484 0.001 . 2 . . . . 907 M HG2 . 17265 1 518 . 1 1 54 54 MET HG3 H 1 2.398 0.004 . 2 . . . . 907 M HG3 . 17265 1 519 . 1 1 54 54 MET C C 13 176.927 0.000 . 1 . . . . 907 M C . 17265 1 520 . 1 1 54 54 MET CA C 13 55.606 0.079 . 1 . . . . 907 M CA . 17265 1 521 . 1 1 54 54 MET CB C 13 32.347 0.211 . 1 . . . . 907 M CB . 17265 1 522 . 1 1 54 54 MET CG C 13 31.917 0.164 . 1 . . . . 907 M CG . 17265 1 523 . 1 1 54 54 MET N N 15 121.909 0.026 . 1 . . . . 907 M N . 17265 1 524 . 1 1 55 55 GLY H H 1 8.374 0.004 . 1 . . . . 908 G HN . 17265 1 525 . 1 1 55 55 GLY HA2 H 1 3.962 0.007 . 2 . . . . 908 G QA . 17265 1 526 . 1 1 55 55 GLY HA3 H 1 3.962 0.007 . 2 . . . . 908 G QA . 17265 1 527 . 1 1 55 55 GLY C C 13 179.265 0.000 . 1 . . . . 908 G C . 17265 1 528 . 1 1 55 55 GLY CA C 13 45.260 0.026 . 1 . . . . 908 G CA . 17265 1 529 . 1 1 55 55 GLY N N 15 110.377 0.018 . 1 . . . . 908 G N . 17265 1 530 . 1 1 56 56 SER H H 1 8.323 0.003 . 1 . . . . 909 S HN . 17265 1 531 . 1 1 56 56 SER HA H 1 4.444 0.016 . 1 . . . . 909 S HA . 17265 1 532 . 1 1 56 56 SER HB2 H 1 3.873 0.011 . 2 . . . . 909 S QB . 17265 1 533 . 1 1 56 56 SER HB3 H 1 3.873 0.011 . 2 . . . . 909 S QB . 17265 1 534 . 1 1 56 56 SER C C 13 178.306 0.000 . 1 . . . . 909 S C . 17265 1 535 . 1 1 56 56 SER CA C 13 58.678 0.052 . 1 . . . . 909 S CA . 17265 1 536 . 1 1 56 56 SER CB C 13 63.946 0.086 . 1 . . . . 909 S CB . 17265 1 537 . 1 1 56 56 SER N N 15 115.900 0.009 . 1 . . . . 909 S N . 17265 1 538 . 1 1 57 57 GLY H H 1 8.537 0.002 . 1 . . . . 910 G HN . 17265 1 539 . 1 1 57 57 GLY HA2 H 1 3.954 0.012 . 2 . . . . 910 G QA . 17265 1 540 . 1 1 57 57 GLY HA3 H 1 3.954 0.012 . 2 . . . . 910 G QA . 17265 1 541 . 1 1 57 57 GLY CA C 13 45.545 0.000 . 1 . . . . 910 G CA . 17265 1 542 . 1 1 57 57 GLY N N 15 111.080 0.028 . 1 . . . . 910 G N . 17265 1 543 . 1 1 58 58 GLY H H 1 8.221 0.007 . 1 . . . . 911 G HN . 17265 1 544 . 1 1 58 58 GLY HA2 H 1 3.856 0.007 . 2 . . . . 911 G QA . 17265 1 545 . 1 1 58 58 GLY HA3 H 1 3.856 0.007 . 2 . . . . 911 G QA . 17265 1 546 . 1 1 58 58 GLY C C 13 179.452 0.000 . 1 . . . . 911 G C . 17265 1 547 . 1 1 58 58 GLY CA C 13 45.420 0.087 . 1 . . . . 911 G CA . 17265 1 548 . 1 1 58 58 GLY N N 15 108.709 0.000 . 1 . . . . 911 G N . 17265 1 549 . 1 1 59 59 LEU H H 1 8.063 0.002 . 1 . . . . 18 L HN . 17265 1 550 . 1 1 59 59 LEU HA H 1 4.246 0.005 . 1 . . . . 18 L HA . 17265 1 551 . 1 1 59 59 LEU HB2 H 1 1.512 0.006 . 2 . . . . 18 L HB2 . 17265 1 552 . 1 1 59 59 LEU HB3 H 1 1.342 0.008 . 2 . . . . 18 L HB3 . 17265 1 553 . 1 1 59 59 LEU HD11 H 1 0.806 0.006 . 1 . . . . 18 L QD1 . 17265 1 554 . 1 1 59 59 LEU HD12 H 1 0.806 0.006 . 1 . . . . 18 L QD1 . 17265 1 555 . 1 1 59 59 LEU HD13 H 1 0.806 0.006 . 1 . . . . 18 L QD1 . 17265 1 556 . 1 1 59 59 LEU HD21 H 1 0.751 0.005 . 1 . . . . 18 L QD2 . 17265 1 557 . 1 1 59 59 LEU HD22 H 1 0.751 0.005 . 1 . . . . 18 L QD2 . 17265 1 558 . 1 1 59 59 LEU HD23 H 1 0.751 0.005 . 1 . . . . 18 L QD2 . 17265 1 559 . 1 1 59 59 LEU HG H 1 1.510 0.007 . 1 . . . . 18 L HG . 17265 1 560 . 1 1 59 59 LEU C C 13 176.225 0.000 . 1 . . . . 18 L C . 17265 1 561 . 1 1 59 59 LEU CA C 13 55.030 0.144 . 1 . . . . 18 L CA . 17265 1 562 . 1 1 59 59 LEU CB C 13 42.334 0.082 . 1 . . . . 18 L CB . 17265 1 563 . 1 1 59 59 LEU CD1 C 13 24.821 0.129 . 2 . . . . 18 L CD1 . 17265 1 564 . 1 1 59 59 LEU CD2 C 13 23.299 0.047 . 2 . . . . 18 L CD2 . 17265 1 565 . 1 1 59 59 LEU CG C 13 26.838 0.040 . 1 . . . . 18 L CG . 17265 1 566 . 1 1 59 59 LEU N N 15 121.466 0.020 . 1 . . . . 18 L N . 17265 1 567 . 1 1 60 60 SER H H 1 8.091 0.002 . 1 . . . . 19 S HN . 17265 1 568 . 1 1 60 60 SER HA H 1 4.309 0.005 . 1 . . . . 19 S HA . 17265 1 569 . 1 1 60 60 SER HB2 H 1 3.715 0.005 . 2 . . . . 19 S QB . 17265 1 570 . 1 1 60 60 SER HB3 H 1 3.715 0.005 . 2 . . . . 19 S QB . 17265 1 571 . 1 1 60 60 SER C C 13 179.732 0.000 . 1 . . . . 19 S C . 17265 1 572 . 1 1 60 60 SER CA C 13 58.345 0.055 . 1 . . . . 19 S CA . 17265 1 573 . 1 1 60 60 SER CB C 13 63.647 0.131 . 1 . . . . 19 S CB . 17265 1 574 . 1 1 60 60 SER N N 15 116.126 0.023 . 1 . . . . 19 S N . 17265 1 575 . 1 1 61 61 TRP H H 1 7.634 0.006 . 1 . . . . 20 W HN . 17265 1 576 . 1 1 61 61 TRP HA H 1 4.643 0.009 . 1 . . . . 20 W HA . 17265 1 577 . 1 1 61 61 TRP HB2 H 1 3.141 0.004 . 2 . . . . 20 W HB2 . 17265 1 578 . 1 1 61 61 TRP HB3 H 1 3.064 0.006 . 2 . . . . 20 W HB3 . 17265 1 579 . 1 1 61 61 TRP HD1 H 1 7.195 0.003 . 1 . . . . 20 W HD1 . 17265 1 580 . 1 1 61 61 TRP HE1 H 1 10.172 0.002 . 1 . . . . 20 W HE1 . 17265 1 581 . 1 1 61 61 TRP HE3 H 1 7.378 0.008 . 1 . . . . 20 W HE3 . 17265 1 582 . 1 1 61 61 TRP HH2 H 1 7.175 0.001 . 1 . . . . 20 W HH2 . 17265 1 583 . 1 1 61 61 TRP HZ2 H 1 7.465 0.000 . 1 . . . . 20 W HZ2 . 17265 1 584 . 1 1 61 61 TRP HZ3 H 1 6.944 0.004 . 1 . . . . 20 W HZ3 . 17265 1 585 . 1 1 61 61 TRP C C 13 177.698 0.000 . 1 . . . . 20 W C . 17265 1 586 . 1 1 61 61 TRP CA C 13 56.007 0.081 . 1 . . . . 20 W CA . 17265 1 587 . 1 1 61 61 TRP CB C 13 29.959 0.152 . 1 . . . . 20 W CB . 17265 1 588 . 1 1 61 61 TRP N N 15 120.927 0.062 . 1 . . . . 20 W N . 17265 1 589 . 1 1 61 61 TRP NE1 N 15 129.810 0.007 . 1 . . . . 20 W NE1 . 17265 1 590 . 1 1 62 62 LYS H H 1 8.745 0.003 . 1 . . . . 21 K HN . 17265 1 591 . 1 1 62 62 LYS HA H 1 4.180 0.013 . 1 . . . . 21 K HA . 17265 1 592 . 1 1 62 62 LYS HB2 H 1 1.410 0.009 . 2 . . . . 21 K HB2 . 17265 1 593 . 1 1 62 62 LYS HB3 H 1 1.270 0.008 . 2 . . . . 21 K HB3 . 17265 1 594 . 1 1 62 62 LYS HD2 H 1 0.972 0.012 . 2 . . . . 21 K QD . 17265 1 595 . 1 1 62 62 LYS HD3 H 1 0.972 0.012 . 2 . . . . 21 K QD . 17265 1 596 . 1 1 62 62 LYS HE2 H 1 2.462 0.005 . 2 . . . . 21 K QE . 17265 1 597 . 1 1 62 62 LYS HE3 H 1 2.462 0.005 . 2 . . . . 21 K QE . 17265 1 598 . 1 1 62 62 LYS HG2 H 1 0.842 0.003 . 2 . . . . 21 K HG2 . 17265 1 599 . 1 1 62 62 LYS HG3 H 1 0.533 0.012 . 2 . . . . 21 K HG3 . 17265 1 600 . 1 1 62 62 LYS C C 13 178.703 0.000 . 1 . . . . 21 K C . 17265 1 601 . 1 1 62 62 LYS CA C 13 54.653 0.074 . 1 . . . . 21 K CA . 17265 1 602 . 1 1 62 62 LYS CB C 13 33.420 0.086 . 1 . . . . 21 K CB . 17265 1 603 . 1 1 62 62 LYS CD C 13 28.129 0.109 . 1 . . . . 21 K CD . 17265 1 604 . 1 1 62 62 LYS CE C 13 42.113 0.127 . 1 . . . . 21 K CE . 17265 1 605 . 1 1 62 62 LYS CG C 13 24.229 0.069 . 1 . . . . 21 K CG . 17265 1 606 . 1 1 62 62 LYS N N 15 121.491 0.012 . 1 . . . . 21 K N . 17265 1 607 . 1 1 63 63 ARG H H 1 8.365 0.004 . 1 . . . . 22 R HN . 17265 1 608 . 1 1 63 63 ARG HA H 1 4.521 0.009 . 1 . . . . 22 R HA . 17265 1 609 . 1 1 63 63 ARG HB2 H 1 1.495 0.009 . 2 . . . . 22 R QB . 17265 1 610 . 1 1 63 63 ARG HB3 H 1 1.495 0.009 . 2 . . . . 22 R QB . 17265 1 611 . 1 1 63 63 ARG HD2 H 1 3.101 0.012 . 2 . . . . 22 R HD2 . 17265 1 612 . 1 1 63 63 ARG HD3 H 1 3.073 0.003 . 2 . . . . 22 R HD3 . 17265 1 613 . 1 1 63 63 ARG HE H 1 7.245 0.003 . 1 . . . . 22 R HE . 17265 1 614 . 1 1 63 63 ARG HG2 H 1 1.426 0.001 . 2 . . . . 22 R HG2 . 17265 1 615 . 1 1 63 63 ARG HG3 H 1 1.281 0.009 . 2 . . . . 22 R HG3 . 17265 1 616 . 1 1 63 63 ARG C C 13 179.452 0.000 . 1 . . . . 22 R C . 17265 1 617 . 1 1 63 63 ARG CA C 13 54.227 0.115 . 1 . . . . 22 R CA . 17265 1 618 . 1 1 63 63 ARG CB C 13 32.410 0.107 . 1 . . . . 22 R CB . 17265 1 619 . 1 1 63 63 ARG CD C 13 43.144 0.154 . 1 . . . . 22 R CD . 17265 1 620 . 1 1 63 63 ARG CG C 13 27.569 0.044 . 1 . . . . 22 R CG . 17265 1 621 . 1 1 63 63 ARG N N 15 122.181 0.034 . 1 . . . . 22 R N . 17265 1 622 . 1 1 63 63 ARG NE N 15 84.616 0.000 . 1 . . . . 22 R NE . 17265 1 623 . 1 1 64 64 CYS H H 1 8.609 0.003 . 1 . . . . 23 C HN . 17265 1 624 . 1 1 64 64 CYS HA H 1 4.402 0.007 . 1 . . . . 23 C HA . 17265 1 625 . 1 1 64 64 CYS HB2 H 1 3.352 0.007 . 2 . . . . 23 C HB2 . 17265 1 626 . 1 1 64 64 CYS HB3 H 1 2.262 0.009 . 2 . . . . 23 C HB3 . 17265 1 627 . 1 1 64 64 CYS C C 13 175.734 0.000 . 1 . . . . 23 C C . 17265 1 628 . 1 1 64 64 CYS CA C 13 58.086 0.020 . 1 . . . . 23 C CA . 17265 1 629 . 1 1 64 64 CYS CB C 13 30.594 0.031 . 1 . . . . 23 C CB . 17265 1 630 . 1 1 64 64 CYS N N 15 125.532 0.052 . 1 . . . . 23 C N . 17265 1 631 . 1 1 65 65 ALA H H 1 8.821 0.005 . 1 . . . . 24 A HN . 17265 1 632 . 1 1 65 65 ALA HA H 1 3.862 0.004 . 1 . . . . 24 A HA . 17265 1 633 . 1 1 65 65 ALA HB1 H 1 0.216 0.006 . 1 . . . . 24 A QB . 17265 1 634 . 1 1 65 65 ALA HB2 H 1 0.216 0.006 . 1 . . . . 24 A QB . 17265 1 635 . 1 1 65 65 ALA HB3 H 1 0.216 0.006 . 1 . . . . 24 A QB . 17265 1 636 . 1 1 65 65 ALA C C 13 176.389 0.000 . 1 . . . . 24 A C . 17265 1 637 . 1 1 65 65 ALA CA C 13 53.600 0.091 . 1 . . . . 24 A CA . 17265 1 638 . 1 1 65 65 ALA CB C 13 17.597 0.128 . 1 . . . . 24 A CB . 17265 1 639 . 1 1 65 65 ALA N N 15 133.632 0.063 . 1 . . . . 24 A N . 17265 1 640 . 1 1 66 66 GLY H H 1 9.059 0.004 . 1 . . . . 25 G HN . 17265 1 641 . 1 1 66 66 GLY HA2 H 1 4.331 0.011 . 1 . . . . 25 G HA1 . 17265 1 642 . 1 1 66 66 GLY HA3 H 1 3.991 0.012 . 2 . . . . 25 G HA2 . 17265 1 643 . 1 1 66 66 GLY C C 13 179.452 0.000 . 1 . . . . 25 G C . 17265 1 644 . 1 1 66 66 GLY CA C 13 46.762 0.066 . 1 . . . . 25 G CA . 17265 1 645 . 1 1 66 66 GLY N N 15 111.717 0.021 . 1 . . . . 25 G N . 17265 1 646 . 1 1 67 67 CYS H H 1 8.185 0.004 . 1 . . . . 26 C HN . 17265 1 647 . 1 1 67 67 CYS HA H 1 5.090 0.006 . 1 . . . . 26 C HA . 17265 1 648 . 1 1 67 67 CYS HB2 H 1 3.344 0.003 . 2 . . . . 26 C HB2 . 17265 1 649 . 1 1 67 67 CYS HB3 H 1 3.165 0.007 . 2 . . . . 26 C HB3 . 17265 1 650 . 1 1 67 67 CYS C C 13 176.576 0.000 . 1 . . . . 26 C C . 17265 1 651 . 1 1 67 67 CYS CA C 13 58.290 0.079 . 1 . . . . 26 C CA . 17265 1 652 . 1 1 67 67 CYS CB C 13 32.486 0.044 . 1 . . . . 26 C CB . 17265 1 653 . 1 1 67 67 CYS N N 15 118.771 0.029 . 1 . . . . 26 C N . 17265 1 654 . 1 1 68 68 GLY H H 1 8.093 0.002 . 1 . . . . 27 G HN . 17265 1 655 . 1 1 68 68 GLY HA2 H 1 4.254 0.004 . 1 . . . . 27 G HA1 . 17265 1 656 . 1 1 68 68 GLY HA3 H 1 3.880 0.014 . 2 . . . . 27 G HA2 . 17265 1 657 . 1 1 68 68 GLY C C 13 179.662 0.000 . 1 . . . . 27 G C . 17265 1 658 . 1 1 68 68 GLY CA C 13 46.107 0.146 . 1 . . . . 27 G CA . 17265 1 659 . 1 1 68 68 GLY N N 15 114.150 0.032 . 1 . . . . 27 G N . 17265 1 660 . 1 1 69 69 GLY H H 1 9.134 0.005 . 1 . . . . 28 G HN . 17265 1 661 . 1 1 69 69 GLY HA2 H 1 4.336 0.007 . 1 . . . . 28 G HA1 . 17265 1 662 . 1 1 69 69 GLY HA3 H 1 3.871 0.008 . 2 . . . . 28 G HA2 . 17265 1 663 . 1 1 69 69 GLY C C 13 179.194 0.000 . 1 . . . . 28 G C . 17265 1 664 . 1 1 69 69 GLY CA C 13 43.752 0.089 . 1 . . . . 28 G CA . 17265 1 665 . 1 1 69 69 GLY N N 15 112.302 0.018 . 1 . . . . 28 G N . 17265 1 666 . 1 1 70 70 LYS H H 1 8.529 0.005 . 1 . . . . 29 K HN . 17265 1 667 . 1 1 70 70 LYS HA H 1 4.299 0.009 . 1 . . . . 29 K HA . 17265 1 668 . 1 1 70 70 LYS HB2 H 1 1.513 0.007 . 2 . . . . 29 K QB . 17265 1 669 . 1 1 70 70 LYS HB3 H 1 1.513 0.007 . 2 . . . . 29 K QB . 17265 1 670 . 1 1 70 70 LYS HD2 H 1 1.172 0.008 . 2 . . . . 29 K QD . 17265 1 671 . 1 1 70 70 LYS HD3 H 1 1.172 0.008 . 2 . . . . 29 K QD . 17265 1 672 . 1 1 70 70 LYS HE2 H 1 2.486 0.003 . 2 . . . . 29 K HE2 . 17265 1 673 . 1 1 70 70 LYS HE3 H 1 2.452 0.015 . 2 . . . . 29 K HE3 . 17265 1 674 . 1 1 70 70 LYS HG2 H 1 1.262 0.003 . 2 . . . . 29 K HG2 . 17265 1 675 . 1 1 70 70 LYS HG3 H 1 1.010 0.008 . 2 . . . . 29 K HG3 . 17265 1 676 . 1 1 70 70 LYS C C 13 176.459 0.000 . 1 . . . . 29 K C . 17265 1 677 . 1 1 70 70 LYS CA C 13 57.009 0.079 . 1 . . . . 29 K CA . 17265 1 678 . 1 1 70 70 LYS CB C 13 32.841 0.147 . 1 . . . . 29 K CB . 17265 1 679 . 1 1 70 70 LYS CD C 13 29.092 0.109 . 1 . . . . 29 K CD . 17265 1 680 . 1 1 70 70 LYS CE C 13 41.748 0.104 . 1 . . . . 29 K CE . 17265 1 681 . 1 1 70 70 LYS CG C 13 25.032 0.076 . 1 . . . . 29 K CG . 17265 1 682 . 1 1 70 70 LYS N N 15 120.612 0.029 . 1 . . . . 29 K N . 17265 1 683 . 1 1 71 71 ILE H H 1 8.602 0.003 . 1 . . . . 30 I HN . 17265 1 684 . 1 1 71 71 ILE HA H 1 3.987 0.005 . 1 . . . . 30 I HA . 17265 1 685 . 1 1 71 71 ILE HB H 1 1.559 0.007 . 1 . . . . 30 I HB . 17265 1 686 . 1 1 71 71 ILE HD11 H 1 0.420 0.003 . 1 . . . . 30 I QD1 . 17265 1 687 . 1 1 71 71 ILE HD12 H 1 0.420 0.003 . 1 . . . . 30 I QD1 . 17265 1 688 . 1 1 71 71 ILE HD13 H 1 0.420 0.003 . 1 . . . . 30 I QD1 . 17265 1 689 . 1 1 71 71 ILE HG12 H 1 1.254 0.007 . 2 . . . . 30 I HG12 . 17265 1 690 . 1 1 71 71 ILE HG13 H 1 -0.608 0.005 . 2 . . . . 30 I HG13 . 17265 1 691 . 1 1 71 71 ILE HG21 H 1 0.902 0.006 . 1 . . . . 30 I QG2 . 17265 1 692 . 1 1 71 71 ILE HG22 H 1 0.902 0.006 . 1 . . . . 30 I QG2 . 17265 1 693 . 1 1 71 71 ILE HG23 H 1 0.902 0.006 . 1 . . . . 30 I QG2 . 17265 1 694 . 1 1 71 71 ILE C C 13 178.369 0.000 . 1 . . . . 30 I C . 17265 1 695 . 1 1 71 71 ILE CA C 13 61.542 0.119 . 1 . . . . 30 I CA . 17265 1 696 . 1 1 71 71 ILE CB C 13 37.794 0.055 . 1 . . . . 30 I CB . 17265 1 697 . 1 1 71 71 ILE CD1 C 13 15.082 0.089 . 1 . . . . 30 I CD1 . 17265 1 698 . 1 1 71 71 ILE CG1 C 13 26.227 0.108 . 1 . . . . 30 I CG1 . 17265 1 699 . 1 1 71 71 ILE CG2 C 13 19.196 0.081 . 1 . . . . 30 I CG2 . 17265 1 700 . 1 1 71 71 ILE N N 15 124.186 0.025 . 1 . . . . 30 I N . 17265 1 701 . 1 1 72 72 ALA H H 1 9.399 0.007 . 1 . . . . 31 A HN . 17265 1 702 . 1 1 72 72 ALA HA H 1 4.462 0.008 . 1 . . . . 31 A HA . 17265 1 703 . 1 1 72 72 ALA HB1 H 1 1.279 0.005 . 1 . . . . 31 A QB . 17265 1 704 . 1 1 72 72 ALA HB2 H 1 1.279 0.005 . 1 . . . . 31 A QB . 17265 1 705 . 1 1 72 72 ALA HB3 H 1 1.279 0.005 . 1 . . . . 31 A QB . 17265 1 706 . 1 1 72 72 ALA C C 13 177.137 0.000 . 1 . . . . 31 A C . 17265 1 707 . 1 1 72 72 ALA CA C 13 51.490 0.127 . 1 . . . . 31 A CA . 17265 1 708 . 1 1 72 72 ALA CB C 13 19.281 0.078 . 1 . . . . 31 A CB . 17265 1 709 . 1 1 72 72 ALA N N 15 133.155 0.045 . 1 . . . . 31 A N . 17265 1 710 . 1 1 73 73 ASP H H 1 6.772 0.003 . 1 . . . . 32 D HN . 17265 1 711 . 1 1 73 73 ASP HA H 1 4.529 0.005 . 1 . . . . 32 D HA . 17265 1 712 . 1 1 73 73 ASP HB2 H 1 3.369 0.007 . 2 . . . . 32 D HB2 . 17265 1 713 . 1 1 73 73 ASP HB3 H 1 2.498 0.005 . 2 . . . . 32 D HB3 . 17265 1 714 . 1 1 73 73 ASP CA C 13 54.161 0.091 . 1 . . . . 32 D CA . 17265 1 715 . 1 1 73 73 ASP CB C 13 42.680 0.061 . 1 . . . . 32 D CB . 17265 1 716 . 1 1 73 73 ASP N N 15 118.790 0.037 . 1 . . . . 32 D N . 17265 1 717 . 1 1 74 74 ARG H H 1 8.530 0.005 . 1 . . . . 33 R HN . 17265 1 718 . 1 1 74 74 ARG HA H 1 3.736 0.005 . 1 . . . . 33 R HA . 17265 1 719 . 1 1 74 74 ARG HB2 H 1 1.811 0.007 . 2 . . . . 33 R HB2 . 17265 1 720 . 1 1 74 74 ARG HB3 H 1 1.471 0.008 . 2 . . . . 33 R HB3 . 17265 1 721 . 1 1 74 74 ARG HD2 H 1 2.926 0.005 . 2 . . . . 33 R HD2 . 17265 1 722 . 1 1 74 74 ARG HD3 H 1 2.682 0.008 . 2 . . . . 33 R HD3 . 17265 1 723 . 1 1 74 74 ARG HE H 1 8.053 0.004 . 1 . . . . 33 R HE . 17265 1 724 . 1 1 74 74 ARG HG2 H 1 1.132 0.003 . 2 . . . . 33 R HG2 . 17265 1 725 . 1 1 74 74 ARG HG3 H 1 0.368 0.009 . 2 . . . . 33 R HG3 . 17265 1 726 . 1 1 74 74 ARG C C 13 177.231 0.000 . 1 . . . . 33 R C . 17265 1 727 . 1 1 74 74 ARG CA C 13 59.179 0.066 . 1 . . . . 33 R CA . 17265 1 728 . 1 1 74 74 ARG CB C 13 29.679 0.096 . 1 . . . . 33 R CB . 17265 1 729 . 1 1 74 74 ARG CD C 13 43.569 0.174 . 1 . . . . 33 R CD . 17265 1 730 . 1 1 74 74 ARG CG C 13 26.597 0.088 . 1 . . . . 33 R CG . 17265 1 731 . 1 1 74 74 ARG N N 15 120.595 0.045 . 1 . . . . 33 R N . 17265 1 732 . 1 1 74 74 ARG NE N 15 87.524 0.000 . 1 . . . . 33 R NE . 17265 1 733 . 1 1 75 75 PHE H H 1 8.200 0.005 . 1 . . . . 34 F HN . 17265 1 734 . 1 1 75 75 PHE HA H 1 5.823 0.006 . 1 . . . . 34 F HA . 17265 1 735 . 1 1 75 75 PHE HB2 H 1 2.984 0.010 . 2 . . . . 34 F HB2 . 17265 1 736 . 1 1 75 75 PHE HB3 H 1 2.928 0.021 . 2 . . . . 34 F HB3 . 17265 1 737 . 1 1 75 75 PHE HD1 H 1 7.287 0.005 . 3 . . . . 34 F QD . 17265 1 738 . 1 1 75 75 PHE HD2 H 1 7.287 0.005 . 3 . . . . 34 F QD . 17265 1 739 . 1 1 75 75 PHE HE1 H 1 7.340 0.002 . 3 . . . . 34 F QE . 17265 1 740 . 1 1 75 75 PHE HE2 H 1 7.340 0.002 . 3 . . . . 34 F QE . 17265 1 741 . 1 1 75 75 PHE HZ H 1 7.179 0.003 . 1 . . . . 34 F HZ . 17265 1 742 . 1 1 75 75 PHE C C 13 178.961 0.000 . 1 . . . . 34 F C . 17265 1 743 . 1 1 75 75 PHE CA C 13 56.066 0.063 . 1 . . . . 34 F CA . 17265 1 744 . 1 1 75 75 PHE CB C 13 40.461 0.159 . 1 . . . . 34 F CB . 17265 1 745 . 1 1 75 75 PHE N N 15 115.183 0.013 . 1 . . . . 34 F N . 17265 1 746 . 1 1 76 76 LEU H H 1 9.091 0.004 . 1 . . . . 35 L HN . 17265 1 747 . 1 1 76 76 LEU HA H 1 4.877 0.010 . 1 . . . . 35 L HA . 17265 1 748 . 1 1 76 76 LEU HB2 H 1 2.050 0.005 . 2 . . . . 35 L HB2 . 17265 1 749 . 1 1 76 76 LEU HB3 H 1 1.869 0.008 . 2 . . . . 35 L HB3 . 17265 1 750 . 1 1 76 76 LEU HD11 H 1 0.945 0.008 . 1 . . . . 35 L QD1 . 17265 1 751 . 1 1 76 76 LEU HD12 H 1 0.945 0.008 . 1 . . . . 35 L QD1 . 17265 1 752 . 1 1 76 76 LEU HD13 H 1 0.945 0.008 . 1 . . . . 35 L QD1 . 17265 1 753 . 1 1 76 76 LEU HD21 H 1 0.757 0.004 . 1 . . . . 35 L QD2 . 17265 1 754 . 1 1 76 76 LEU HD22 H 1 0.757 0.004 . 1 . . . . 35 L QD2 . 17265 1 755 . 1 1 76 76 LEU HD23 H 1 0.757 0.004 . 1 . . . . 35 L QD2 . 17265 1 756 . 1 1 76 76 LEU HG H 1 1.704 0.008 . 1 . . . . 35 L HG . 17265 1 757 . 1 1 76 76 LEU C C 13 179.405 0.000 . 1 . . . . 35 L C . 17265 1 758 . 1 1 76 76 LEU CA C 13 54.279 0.080 . 1 . . . . 35 L CA . 17265 1 759 . 1 1 76 76 LEU CB C 13 43.924 0.095 . 1 . . . . 35 L CB . 17265 1 760 . 1 1 76 76 LEU CD1 C 13 27.792 0.071 . 2 . . . . 35 L CD1 . 17265 1 761 . 1 1 76 76 LEU CD2 C 13 27.685 0.024 . 2 . . . . 35 L CD2 . 17265 1 762 . 1 1 76 76 LEU CG C 13 27.597 0.081 . 1 . . . . 35 L CG . 17265 1 763 . 1 1 76 76 LEU N N 15 120.283 0.044 . 1 . . . . 35 L N . 17265 1 764 . 1 1 77 77 LEU H H 1 8.781 0.003 . 1 . . . . 36 L HN . 17265 1 765 . 1 1 77 77 LEU HA H 1 5.615 0.007 . 1 . . . . 36 L HA . 17265 1 766 . 1 1 77 77 LEU HB2 H 1 1.858 0.008 . 2 . . . . 36 L HB2 . 17265 1 767 . 1 1 77 77 LEU HB3 H 1 1.226 0.010 . 2 . . . . 36 L HB3 . 17265 1 768 . 1 1 77 77 LEU HD11 H 1 0.896 0.004 . 1 . . . . 36 L QD1 . 17265 1 769 . 1 1 77 77 LEU HD12 H 1 0.896 0.004 . 1 . . . . 36 L QD1 . 17265 1 770 . 1 1 77 77 LEU HD13 H 1 0.896 0.004 . 1 . . . . 36 L QD1 . 17265 1 771 . 1 1 77 77 LEU HD21 H 1 0.861 0.006 . 1 . . . . 36 L QD2 . 17265 1 772 . 1 1 77 77 LEU HD22 H 1 0.861 0.006 . 1 . . . . 36 L QD2 . 17265 1 773 . 1 1 77 77 LEU HD23 H 1 0.861 0.006 . 1 . . . . 36 L QD2 . 17265 1 774 . 1 1 77 77 LEU HG H 1 1.637 0.002 . 1 . . . . 36 L HG . 17265 1 775 . 1 1 77 77 LEU C C 13 178.061 0.000 . 1 . . . . 36 L C . 17265 1 776 . 1 1 77 77 LEU CA C 13 53.340 0.086 . 1 . . . . 36 L CA . 17265 1 777 . 1 1 77 77 LEU CB C 13 44.575 0.151 . 1 . . . . 36 L CB . 17265 1 778 . 1 1 77 77 LEU CD1 C 13 27.603 0.044 . 2 . . . . 36 L CD1 . 17265 1 779 . 1 1 77 77 LEU CD2 C 13 23.921 0.013 . 2 . . . . 36 L CD2 . 17265 1 780 . 1 1 77 77 LEU CG C 13 27.694 0.176 . 1 . . . . 36 L CG . 17265 1 781 . 1 1 77 77 LEU N N 15 118.295 0.023 . 1 . . . . 36 L N . 17265 1 782 . 1 1 78 78 TYR H H 1 9.309 0.003 . 1 . . . . 37 Y HN . 17265 1 783 . 1 1 78 78 TYR HA H 1 5.683 0.006 . 1 . . . . 37 Y HA . 17265 1 784 . 1 1 78 78 TYR HB2 H 1 2.878 0.003 . 2 . . . . 37 Y HB2 . 17265 1 785 . 1 1 78 78 TYR HB3 H 1 2.686 0.005 . 2 . . . . 37 Y HB3 . 17265 1 786 . 1 1 78 78 TYR HD1 H 1 6.705 0.000 . 3 . . . . 37 Y QD . 17265 1 787 . 1 1 78 78 TYR HD2 H 1 6.705 0.000 . 3 . . . . 37 Y QD . 17265 1 788 . 1 1 78 78 TYR HE1 H 1 6.397 0.003 . 3 . . . . 37 Y QE . 17265 1 789 . 1 1 78 78 TYR HE2 H 1 6.397 0.003 . 3 . . . . 37 Y QE . 17265 1 790 . 1 1 78 78 TYR C C 13 178.563 0.000 . 1 . . . . 37 Y C . 17265 1 791 . 1 1 78 78 TYR CA C 13 55.631 0.016 . 1 . . . . 37 Y CA . 17265 1 792 . 1 1 78 78 TYR CB C 13 41.526 0.027 . 1 . . . . 37 Y CB . 17265 1 793 . 1 1 78 78 TYR N N 15 122.992 0.031 . 1 . . . . 37 Y N . 17265 1 794 . 1 1 79 79 ALA H H 1 8.891 0.003 . 1 . . . . 38 A HN . 17265 1 795 . 1 1 79 79 ALA HA H 1 4.454 0.005 . 1 . . . . 38 A HA . 17265 1 796 . 1 1 79 79 ALA HB1 H 1 1.153 0.009 . 1 . . . . 38 A QB . 17265 1 797 . 1 1 79 79 ALA HB2 H 1 1.153 0.009 . 1 . . . . 38 A QB . 17265 1 798 . 1 1 79 79 ALA HB3 H 1 1.153 0.009 . 1 . . . . 38 A QB . 17265 1 799 . 1 1 79 79 ALA C C 13 176.395 0.000 . 1 . . . . 38 A C . 17265 1 800 . 1 1 79 79 ALA CA C 13 51.865 0.173 . 1 . . . . 38 A CA . 17265 1 801 . 1 1 79 79 ALA CB C 13 21.947 0.043 . 1 . . . . 38 A CB . 17265 1 802 . 1 1 79 79 ALA N N 15 128.412 0.039 . 1 . . . . 38 A N . 17265 1 803 . 1 1 80 80 MET H H 1 9.856 0.006 . 1 . . . . 39 M HN . 17265 1 804 . 1 1 80 80 MET HA H 1 3.973 0.006 . 1 . . . . 39 M HA . 17265 1 805 . 1 1 80 80 MET HB2 H 1 2.409 0.011 . 2 . . . . 39 M HB2 . 17265 1 806 . 1 1 80 80 MET HB3 H 1 2.113 0.006 . 2 . . . . 39 M HB3 . 17265 1 807 . 1 1 80 80 MET HE1 H 1 1.583 0.004 . 1 . . . . 39 M QE . 17265 1 808 . 1 1 80 80 MET HE2 H 1 1.583 0.004 . 1 . . . . 39 M QE . 17265 1 809 . 1 1 80 80 MET HE3 H 1 1.583 0.004 . 1 . . . . 39 M QE . 17265 1 810 . 1 1 80 80 MET HG2 H 1 2.499 0.023 . 2 . . . . 39 M QG . 17265 1 811 . 1 1 80 80 MET HG3 H 1 2.499 0.023 . 2 . . . . 39 M QG . 17265 1 812 . 1 1 80 80 MET CA C 13 55.915 0.056 . 1 . . . . 39 M CA . 17265 1 813 . 1 1 80 80 MET CB C 13 30.301 0.066 . 1 . . . . 39 M CB . 17265 1 814 . 1 1 80 80 MET CE C 13 16.762 0.048 . 1 . . . . 39 M CE . 17265 1 815 . 1 1 80 80 MET CG C 13 32.647 0.062 . 1 . . . . 39 M CG . 17265 1 816 . 1 1 80 80 MET N N 15 123.706 0.072 . 1 . . . . 39 M N . 17265 1 817 . 1 1 81 81 ASP H H 1 8.575 0.002 . 1 . . . . 40 D HN . 17265 1 818 . 1 1 81 81 ASP HA H 1 3.994 0.007 . 1 . . . . 40 D HA . 17265 1 819 . 1 1 81 81 ASP HB2 H 1 2.956 0.007 . 2 . . . . 40 D HB2 . 17265 1 820 . 1 1 81 81 ASP HB3 H 1 2.679 0.010 . 2 . . . . 40 D HB3 . 17265 1 821 . 1 1 81 81 ASP CA C 13 55.534 0.119 . 1 . . . . 40 D CA . 17265 1 822 . 1 1 81 81 ASP CB C 13 39.820 0.031 . 1 . . . . 40 D CB . 17265 1 823 . 1 1 81 81 ASP N N 15 113.715 0.022 . 1 . . . . 40 D N . 17265 1 824 . 1 1 82 82 SER H H 1 9.557 0.005 . 1 . . . . 41 S HN . 17265 1 825 . 1 1 82 82 SER HA H 1 4.566 0.000 . 1 . . . . 41 S HA . 17265 1 826 . 1 1 82 82 SER HB2 H 1 3.579 0.003 . 2 . . . . 41 S HB2 . 17265 1 827 . 1 1 82 82 SER HB3 H 1 3.525 0.005 . 2 . . . . 41 S HB3 . 17265 1 828 . 1 1 82 82 SER C C 13 184.011 0.000 . 1 . . . . 41 S C . 17265 1 829 . 1 1 82 82 SER CA C 13 57.131 0.000 . 1 . . . . 41 S CA . 17265 1 830 . 1 1 82 82 SER CB C 13 66.541 0.109 . 1 . . . . 41 S CB . 17265 1 831 . 1 1 82 82 SER N N 15 129.291 0.025 . 1 . . . . 41 S N . 17265 1 832 . 1 1 83 83 TYR H H 1 8.564 0.006 . 1 . . . . 42 Y HN . 17265 1 833 . 1 1 83 83 TYR HA H 1 5.709 0.005 . 1 . . . . 42 Y HA . 17265 1 834 . 1 1 83 83 TYR HB2 H 1 2.758 0.011 . 2 . . . . 42 Y HB2 . 17265 1 835 . 1 1 83 83 TYR HB3 H 1 2.689 0.021 . 2 . . . . 42 Y HB3 . 17265 1 836 . 1 1 83 83 TYR HD1 H 1 7.235 0.007 . 3 . . . . 42 Y QD . 17265 1 837 . 1 1 83 83 TYR HD2 H 1 7.235 0.007 . 3 . . . . 42 Y QD . 17265 1 838 . 1 1 83 83 TYR HE1 H 1 6.707 0.005 . 3 . . . . 42 Y QE . 17265 1 839 . 1 1 83 83 TYR HE2 H 1 6.707 0.005 . 3 . . . . 42 Y QE . 17265 1 840 . 1 1 83 83 TYR C C 13 178.820 0.000 . 1 . . . . 42 Y C . 17265 1 841 . 1 1 83 83 TYR CA C 13 57.320 0.080 . 1 . . . . 42 Y CA . 17265 1 842 . 1 1 83 83 TYR CB C 13 40.626 0.146 . 1 . . . . 42 Y CB . 17265 1 843 . 1 1 83 83 TYR N N 15 120.111 0.041 . 1 . . . . 42 Y N . 17265 1 844 . 1 1 84 84 TRP H H 1 9.125 0.003 . 1 . . . . 43 W HN . 17265 1 845 . 1 1 84 84 TRP HA H 1 5.706 0.005 . 1 . . . . 43 W HA . 17265 1 846 . 1 1 84 84 TRP HB2 H 1 3.457 0.003 . 2 . . . . 43 W HB2 . 17265 1 847 . 1 1 84 84 TRP HB3 H 1 2.613 0.002 . 2 . . . . 43 W HB3 . 17265 1 848 . 1 1 84 84 TRP HD1 H 1 6.959 0.002 . 1 . . . . 43 W HD1 . 17265 1 849 . 1 1 84 84 TRP HE1 H 1 9.559 0.001 . 1 . . . . 43 W HE1 . 17265 1 850 . 1 1 84 84 TRP HE3 H 1 7.138 0.006 . 1 . . . . 43 W HE3 . 17265 1 851 . 1 1 84 84 TRP HH2 H 1 7.202 0.002 . 1 . . . . 43 W HH2 . 17265 1 852 . 1 1 84 84 TRP HZ2 H 1 7.060 0.002 . 1 . . . . 43 W HZ2 . 17265 1 853 . 1 1 84 84 TRP HZ3 H 1 6.939 0.002 . 1 . . . . 43 W HZ3 . 17265 1 854 . 1 1 84 84 TRP C C 13 174.168 0.000 . 1 . . . . 43 W C . 17265 1 855 . 1 1 84 84 TRP CA C 13 55.996 0.037 . 1 . . . . 43 W CA . 17265 1 856 . 1 1 84 84 TRP CB C 13 32.279 0.136 . 1 . . . . 43 W CB . 17265 1 857 . 1 1 84 84 TRP N N 15 117.193 0.016 . 1 . . . . 43 W N . 17265 1 858 . 1 1 85 85 HIS H H 1 9.254 0.008 . 1 . . . . 44 H HN . 17265 1 859 . 1 1 85 85 HIS HA H 1 5.039 0.004 . 1 . . . . 44 H HA . 17265 1 860 . 1 1 85 85 HIS HB2 H 1 3.953 0.009 . 2 . . . . 44 H HB2 . 17265 1 861 . 1 1 85 85 HIS HB3 H 1 3.571 0.007 . 2 . . . . 44 H HB3 . 17265 1 862 . 1 1 85 85 HIS HD2 H 1 7.873 0.003 . 1 . . . . 44 H HD2 . 17265 1 863 . 1 1 85 85 HIS HE1 H 1 7.266 0.001 . 1 . . . . 44 H HE1 . 17265 1 864 . 1 1 85 85 HIS C C 13 174.191 0.000 . 1 . . . . 44 H C . 17265 1 865 . 1 1 85 85 HIS CA C 13 58.990 0.096 . 1 . . . . 44 H CA . 17265 1 866 . 1 1 85 85 HIS CB C 13 31.329 0.075 . 1 . . . . 44 H CB . 17265 1 867 . 1 1 85 85 HIS N N 15 121.889 0.027 . 1 . . . . 44 H N . 17265 1 868 . 1 1 86 86 SER H H 1 10.027 0.004 . 1 . . . . 45 S HN . 17265 1 869 . 1 1 86 86 SER HA H 1 4.146 0.002 . 1 . . . . 45 S HA . 17265 1 870 . 1 1 86 86 SER HB2 H 1 4.003 0.004 . 2 . . . . 45 S HB2 . 17265 1 871 . 1 1 86 86 SER HB3 H 1 3.928 0.006 . 2 . . . . 45 S HB3 . 17265 1 872 . 1 1 86 86 SER C C 13 176.529 0.000 . 1 . . . . 45 S C . 17265 1 873 . 1 1 86 86 SER CA C 13 62.306 0.160 . 1 . . . . 45 S CA . 17265 1 874 . 1 1 86 86 SER CB C 13 62.157 0.158 . 1 . . . . 45 S CB . 17265 1 875 . 1 1 86 86 SER N N 15 121.736 0.031 . 1 . . . . 45 S N . 17265 1 876 . 1 1 87 87 ARG H H 1 7.984 0.002 . 1 . . . . 46 R HN . 17265 1 877 . 1 1 87 87 ARG HA H 1 4.364 0.012 . 1 . . . . 46 R HA . 17265 1 878 . 1 1 87 87 ARG HB2 H 1 1.893 0.005 . 2 . . . . 46 R QB . 17265 1 879 . 1 1 87 87 ARG HB3 H 1 1.893 0.005 . 2 . . . . 46 R QB . 17265 1 880 . 1 1 87 87 ARG HD2 H 1 3.119 0.005 . 2 . . . . 46 R QD . 17265 1 881 . 1 1 87 87 ARG HD3 H 1 3.119 0.005 . 2 . . . . 46 R QD . 17265 1 882 . 1 1 87 87 ARG HE H 1 7.092 0.002 . 1 . . . . 46 R HE . 17265 1 883 . 1 1 87 87 ARG HG2 H 1 1.885 0.009 . 2 . . . . 46 R HG2 . 17265 1 884 . 1 1 87 87 ARG HG3 H 1 1.624 0.006 . 2 . . . . 46 R HG3 . 17265 1 885 . 1 1 87 87 ARG C C 13 176.763 0.000 . 1 . . . . 46 R C . 17265 1 886 . 1 1 87 87 ARG CA C 13 56.873 0.062 . 1 . . . . 46 R CA . 17265 1 887 . 1 1 87 87 ARG CB C 13 29.523 0.052 . 1 . . . . 46 R CB . 17265 1 888 . 1 1 87 87 ARG CD C 13 43.098 0.127 . 1 . . . . 46 R CD . 17265 1 889 . 1 1 87 87 ARG CG C 13 27.509 0.063 . 1 . . . . 46 R CG . 17265 1 890 . 1 1 87 87 ARG N N 15 114.218 0.019 . 1 . . . . 46 R N . 17265 1 891 . 1 1 87 87 ARG NE N 15 85.102 0.000 . 1 . . . . 46 R NE . 17265 1 892 . 1 1 88 88 CYS H H 1 7.827 0.002 . 1 . . . . 47 C HN . 17265 1 893 . 1 1 88 88 CYS HA H 1 4.433 0.009 . 1 . . . . 47 C HA . 17265 1 894 . 1 1 88 88 CYS HB2 H 1 3.522 0.007 . 2 . . . . 47 C HB2 . 17265 1 895 . 1 1 88 88 CYS HB3 H 1 3.295 0.008 . 2 . . . . 47 C HB3 . 17265 1 896 . 1 1 88 88 CYS C C 13 179.007 0.000 . 1 . . . . 47 C C . 17265 1 897 . 1 1 88 88 CYS CA C 13 61.391 0.141 . 1 . . . . 47 C CA . 17265 1 898 . 1 1 88 88 CYS CB C 13 31.956 0.153 . 1 . . . . 47 C CB . 17265 1 899 . 1 1 88 88 CYS N N 15 117.698 0.010 . 1 . . . . 47 C N . 17265 1 900 . 1 1 89 89 LEU H H 1 7.032 0.005 . 1 . . . . 48 L HN . 17265 1 901 . 1 1 89 89 LEU HA H 1 3.908 0.007 . 1 . . . . 48 L HA . 17265 1 902 . 1 1 89 89 LEU HB2 H 1 1.610 0.008 . 2 . . . . 48 L HB2 . 17265 1 903 . 1 1 89 89 LEU HB3 H 1 0.442 0.008 . 2 . . . . 48 L HB3 . 17265 1 904 . 1 1 89 89 LEU HD11 H 1 0.122 0.006 . 1 . . . . 48 L QD1 . 17265 1 905 . 1 1 89 89 LEU HD12 H 1 0.122 0.006 . 1 . . . . 48 L QD1 . 17265 1 906 . 1 1 89 89 LEU HD13 H 1 0.122 0.006 . 1 . . . . 48 L QD1 . 17265 1 907 . 1 1 89 89 LEU HD21 H 1 -0.812 0.003 . 1 . . . . 48 L QD2 . 17265 1 908 . 1 1 89 89 LEU HD22 H 1 -0.812 0.003 . 1 . . . . 48 L QD2 . 17265 1 909 . 1 1 89 89 LEU HD23 H 1 -0.812 0.003 . 1 . . . . 48 L QD2 . 17265 1 910 . 1 1 89 89 LEU HG H 1 0.581 0.005 . 1 . . . . 48 L HG . 17265 1 911 . 1 1 89 89 LEU C C 13 180.387 0.000 . 1 . . . . 48 L C . 17265 1 912 . 1 1 89 89 LEU CA C 13 54.656 0.089 . 1 . . . . 48 L CA . 17265 1 913 . 1 1 89 89 LEU CB C 13 40.228 0.060 . 1 . . . . 48 L CB . 17265 1 914 . 1 1 89 89 LEU CD1 C 13 26.429 0.067 . 2 . . . . 48 L CD1 . 17265 1 915 . 1 1 89 89 LEU CD2 C 13 21.418 0.078 . 2 . . . . 48 L CD2 . 17265 1 916 . 1 1 89 89 LEU CG C 13 26.674 0.293 . 1 . . . . 48 L CG . 17265 1 917 . 1 1 89 89 LEU N N 15 123.299 0.025 . 1 . . . . 48 L N . 17265 1 918 . 1 1 90 90 LYS H H 1 7.445 0.008 . 1 . . . . 49 K HN . 17265 1 919 . 1 1 90 90 LYS HA H 1 5.034 0.007 . 1 . . . . 49 K HA . 17265 1 920 . 1 1 90 90 LYS HB2 H 1 1.374 0.008 . 2 . . . . 49 K HB2 . 17265 1 921 . 1 1 90 90 LYS HB3 H 1 1.306 0.008 . 2 . . . . 49 K HB3 . 17265 1 922 . 1 1 90 90 LYS HD2 H 1 1.684 0.004 . 2 . . . . 49 K QD . 17265 1 923 . 1 1 90 90 LYS HD3 H 1 1.684 0.004 . 2 . . . . 49 K QD . 17265 1 924 . 1 1 90 90 LYS HE2 H 1 3.065 0.009 . 2 . . . . 49 K QE . 17265 1 925 . 1 1 90 90 LYS HE3 H 1 3.065 0.009 . 2 . . . . 49 K QE . 17265 1 926 . 1 1 90 90 LYS HG2 H 1 1.122 0.012 . 2 . . . . 49 K HG2 . 17265 1 927 . 1 1 90 90 LYS HG3 H 1 1.027 0.007 . 2 . . . . 49 K HG3 . 17265 1 928 . 1 1 90 90 LYS C C 13 179.218 0.000 . 1 . . . . 49 K C . 17265 1 929 . 1 1 90 90 LYS CA C 13 53.633 0.089 . 1 . . . . 49 K CA . 17265 1 930 . 1 1 90 90 LYS CB C 13 37.390 0.097 . 1 . . . . 49 K CB . 17265 1 931 . 1 1 90 90 LYS CD C 13 29.597 0.136 . 1 . . . . 49 K CD . 17265 1 932 . 1 1 90 90 LYS CE C 13 42.035 0.046 . 1 . . . . 49 K CE . 17265 1 933 . 1 1 90 90 LYS CG C 13 24.540 0.103 . 1 . . . . 49 K CG . 17265 1 934 . 1 1 90 90 LYS N N 15 126.212 0.028 . 1 . . . . 49 K N . 17265 1 935 . 1 1 91 91 CYS H H 1 8.666 0.004 . 1 . . . . 50 C HN . 17265 1 936 . 1 1 91 91 CYS HA H 1 4.248 0.005 . 1 . . . . 50 C HA . 17265 1 937 . 1 1 91 91 CYS HB2 H 1 3.406 0.003 . 2 . . . . 50 C HB2 . 17265 1 938 . 1 1 91 91 CYS HB3 H 1 2.830 0.008 . 2 . . . . 50 C HB3 . 17265 1 939 . 1 1 91 91 CYS C C 13 175.968 0.000 . 1 . . . . 50 C C . 17265 1 940 . 1 1 91 91 CYS CA C 13 59.431 0.070 . 1 . . . . 50 C CA . 17265 1 941 . 1 1 91 91 CYS CB C 13 31.103 0.026 . 1 . . . . 50 C CB . 17265 1 942 . 1 1 91 91 CYS N N 15 121.476 0.022 . 1 . . . . 50 C N . 17265 1 943 . 1 1 92 92 SER H H 1 10.072 0.005 . 1 . . . . 51 S HN . 17265 1 944 . 1 1 92 92 SER HA H 1 4.303 0.006 . 1 . . . . 51 S HA . 17265 1 945 . 1 1 92 92 SER HB2 H 1 3.935 0.008 . 2 . . . . 51 S QB . 17265 1 946 . 1 1 92 92 SER HB3 H 1 3.935 0.008 . 2 . . . . 51 S QB . 17265 1 947 . 1 1 92 92 SER C C 13 179.241 0.000 . 1 . . . . 51 S C . 17265 1 948 . 1 1 92 92 SER CA C 13 61.866 0.071 . 1 . . . . 51 S CA . 17265 1 949 . 1 1 92 92 SER CB C 13 64.408 0.217 . 1 . . . . 51 S CB . 17265 1 950 . 1 1 92 92 SER N N 15 127.344 0.061 . 1 . . . . 51 S N . 17265 1 951 . 1 1 93 93 SER H H 1 8.917 0.005 . 1 . . . . 52 S HN . 17265 1 952 . 1 1 93 93 SER HA H 1 4.599 0.009 . 1 . . . . 52 S HA . 17265 1 953 . 1 1 93 93 SER HB2 H 1 3.782 0.005 . 2 . . . . 52 S HB2 . 17265 1 954 . 1 1 93 93 SER HB3 H 1 3.563 0.005 . 2 . . . . 52 S HB3 . 17265 1 955 . 1 1 93 93 SER C C 13 178.096 0.000 . 1 . . . . 52 S C . 17265 1 956 . 1 1 93 93 SER CA C 13 60.357 0.144 . 1 . . . . 52 S CA . 17265 1 957 . 1 1 93 93 SER CB C 13 64.078 0.101 . 1 . . . . 52 S CB . 17265 1 958 . 1 1 93 93 SER N N 15 116.829 0.025 . 1 . . . . 52 S N . 17265 1 959 . 1 1 94 94 CYS H H 1 8.187 0.004 . 1 . . . . 53 C HN . 17265 1 960 . 1 1 94 94 CYS HA H 1 4.971 0.009 . 1 . . . . 53 C HA . 17265 1 961 . 1 1 94 94 CYS HB2 H 1 3.254 0.007 . 2 . . . . 53 C HB2 . 17265 1 962 . 1 1 94 94 CYS HB3 H 1 3.202 0.007 . 2 . . . . 53 C HB3 . 17265 1 963 . 1 1 94 94 CYS C C 13 177.020 0.000 . 1 . . . . 53 C C . 17265 1 964 . 1 1 94 94 CYS CA C 13 59.256 0.056 . 1 . . . . 53 C CA . 17265 1 965 . 1 1 94 94 CYS CB C 13 31.324 0.026 . 1 . . . . 53 C CB . 17265 1 966 . 1 1 94 94 CYS N N 15 118.751 0.009 . 1 . . . . 53 C N . 17265 1 967 . 1 1 95 95 GLN H H 1 7.961 0.003 . 1 . . . . 54 Q HN . 17265 1 968 . 1 1 95 95 GLN HA H 1 4.120 0.007 . 1 . . . . 54 Q HA . 17265 1 969 . 1 1 95 95 GLN HB2 H 1 2.514 0.007 . 2 . . . . 54 Q HB2 . 17265 1 970 . 1 1 95 95 GLN HB3 H 1 2.366 0.009 . 2 . . . . 54 Q HB3 . 17265 1 971 . 1 1 95 95 GLN HE21 H 1 7.225 0.001 . 2 . . . . 54 Q HE21 . 17265 1 972 . 1 1 95 95 GLN HE22 H 1 6.681 0.006 . 2 . . . . 54 Q HE22 . 17265 1 973 . 1 1 95 95 GLN HG2 H 1 2.309 0.006 . 2 . . . . 54 Q HG2 . 17265 1 974 . 1 1 95 95 GLN HG3 H 1 2.216 0.007 . 2 . . . . 54 Q HG3 . 17265 1 975 . 1 1 95 95 GLN C C 13 179.662 0.000 . 1 . . . . 54 Q C . 17265 1 976 . 1 1 95 95 GLN CA C 13 58.174 0.086 . 1 . . . . 54 Q CA . 17265 1 977 . 1 1 95 95 GLN CB C 13 25.806 0.094 . 1 . . . . 54 Q CB . 17265 1 978 . 1 1 95 95 GLN CG C 13 34.104 0.062 . 1 . . . . 54 Q CG . 17265 1 979 . 1 1 95 95 GLN N N 15 115.588 0.010 . 1 . . . . 54 Q N . 17265 1 980 . 1 1 95 95 GLN NE2 N 15 113.510 0.015 . 1 . . . . 54 Q NE2 . 17265 1 981 . 1 1 96 96 ALA H H 1 8.861 0.005 . 1 . . . . 55 A HN . 17265 1 982 . 1 1 96 96 ALA HA H 1 4.237 0.006 . 1 . . . . 55 A HA . 17265 1 983 . 1 1 96 96 ALA HB1 H 1 1.415 0.006 . 1 . . . . 55 A QB . 17265 1 984 . 1 1 96 96 ALA HB2 H 1 1.415 0.006 . 1 . . . . 55 A QB . 17265 1 985 . 1 1 96 96 ALA HB3 H 1 1.415 0.006 . 1 . . . . 55 A QB . 17265 1 986 . 1 1 96 96 ALA C C 13 175.734 0.000 . 1 . . . . 55 A C . 17265 1 987 . 1 1 96 96 ALA CA C 13 53.347 0.134 . 1 . . . . 55 A CA . 17265 1 988 . 1 1 96 96 ALA CB C 13 19.694 0.127 . 1 . . . . 55 A CB . 17265 1 989 . 1 1 96 96 ALA N N 15 124.209 0.018 . 1 . . . . 55 A N . 17265 1 990 . 1 1 97 97 GLN H H 1 8.647 0.004 . 1 . . . . 56 Q HN . 17265 1 991 . 1 1 97 97 GLN HA H 1 4.080 0.005 . 1 . . . . 56 Q HA . 17265 1 992 . 1 1 97 97 GLN HB2 H 1 2.228 0.005 . 2 . . . . 56 Q HB2 . 17265 1 993 . 1 1 97 97 GLN HB3 H 1 2.043 0.006 . 2 . . . . 56 Q HB3 . 17265 1 994 . 1 1 97 97 GLN HE21 H 1 7.845 0.001 . 2 . . . . 56 Q HE21 . 17265 1 995 . 1 1 97 97 GLN HE22 H 1 7.073 0.005 . 2 . . . . 56 Q HE22 . 17265 1 996 . 1 1 97 97 GLN HG2 H 1 2.505 0.002 . 2 . . . . 56 Q HG2 . 17265 1 997 . 1 1 97 97 GLN HG3 H 1 2.449 0.023 . 2 . . . . 56 Q HG3 . 17265 1 998 . 1 1 97 97 GLN CA C 13 56.770 0.082 . 1 . . . . 56 Q CA . 17265 1 999 . 1 1 97 97 GLN CB C 13 28.548 0.117 . 1 . . . . 56 Q CB . 17265 1 1000 . 1 1 97 97 GLN CG C 13 34.160 0.032 . 1 . . . . 56 Q CG . 17265 1 1001 . 1 1 97 97 GLN N N 15 119.691 0.008 . 1 . . . . 56 Q N . 17265 1 1002 . 1 1 97 97 GLN NE2 N 15 112.573 0.029 . 1 . . . . 56 Q NE2 . 17265 1 1003 . 1 1 98 98 LEU H H 1 8.404 0.001 . 1 . . . . 57 L HN . 17265 1 1004 . 1 1 98 98 LEU HA H 1 4.532 0.008 . 1 . . . . 57 L HA . 17265 1 1005 . 1 1 98 98 LEU HB2 H 1 1.437 0.011 . 2 . . . . 57 L HB2 . 17265 1 1006 . 1 1 98 98 LEU HB3 H 1 0.957 0.007 . 2 . . . . 57 L HB3 . 17265 1 1007 . 1 1 98 98 LEU HD11 H 1 0.677 0.004 . 1 . . . . 57 L QD1 . 17265 1 1008 . 1 1 98 98 LEU HD12 H 1 0.677 0.004 . 1 . . . . 57 L QD1 . 17265 1 1009 . 1 1 98 98 LEU HD13 H 1 0.677 0.004 . 1 . . . . 57 L QD1 . 17265 1 1010 . 1 1 98 98 LEU HD21 H 1 0.424 0.004 . 1 . . . . 57 L QD2 . 17265 1 1011 . 1 1 98 98 LEU HD22 H 1 0.424 0.004 . 1 . . . . 57 L QD2 . 17265 1 1012 . 1 1 98 98 LEU HD23 H 1 0.424 0.004 . 1 . . . . 57 L QD2 . 17265 1 1013 . 1 1 98 98 LEU HG H 1 1.545 0.010 . 1 . . . . 57 L HG . 17265 1 1014 . 1 1 98 98 LEU C C 13 176.623 0.000 . 1 . . . . 57 L C . 17265 1 1015 . 1 1 98 98 LEU CA C 13 54.289 0.099 . 1 . . . . 57 L CA . 17265 1 1016 . 1 1 98 98 LEU CB C 13 41.999 0.079 . 1 . . . . 57 L CB . 17265 1 1017 . 1 1 98 98 LEU CD1 C 13 21.934 0.081 . 2 . . . . 57 L CD1 . 17265 1 1018 . 1 1 98 98 LEU CD2 C 13 25.844 0.058 . 2 . . . . 57 L CD2 . 17265 1 1019 . 1 1 98 98 LEU CG C 13 25.897 0.102 . 1 . . . . 57 L CG . 17265 1 1020 . 1 1 98 98 LEU N N 15 124.250 0.000 . 1 . . . . 57 L N . 17265 1 1021 . 1 1 99 99 GLY H H 1 8.601 0.005 . 1 . . . . 58 G HN . 17265 1 1022 . 1 1 99 99 GLY HA2 H 1 3.751 0.016 . 2 . . . . 58 G QA . 17265 1 1023 . 1 1 99 99 GLY HA3 H 1 3.751 0.016 . 2 . . . . 58 G QA . 17265 1 1024 . 1 1 99 99 GLY C C 13 179.685 0.000 . 1 . . . . 58 G C . 17265 1 1025 . 1 1 99 99 GLY CA C 13 46.190 0.056 . 1 . . . . 58 G CA . 17265 1 1026 . 1 1 99 99 GLY N N 15 107.195 0.013 . 1 . . . . 58 G N . 17265 1 1027 . 1 1 100 100 ASP H H 1 7.697 0.007 . 1 . . . . 59 D HN . 17265 1 1028 . 1 1 100 100 ASP HA H 1 4.612 0.012 . 1 . . . . 59 D HA . 17265 1 1029 . 1 1 100 100 ASP HB2 H 1 2.605 0.009 . 2 . . . . 59 D HB2 . 17265 1 1030 . 1 1 100 100 ASP HB3 H 1 2.500 0.004 . 2 . . . . 59 D HB3 . 17265 1 1031 . 1 1 100 100 ASP C C 13 176.553 0.000 . 1 . . . . 59 D C . 17265 1 1032 . 1 1 100 100 ASP CA C 13 54.077 0.187 . 1 . . . . 59 D CA . 17265 1 1033 . 1 1 100 100 ASP CB C 13 41.568 0.018 . 1 . . . . 59 D CB . 17265 1 1034 . 1 1 100 100 ASP N N 15 119.478 0.028 . 1 . . . . 59 D N . 17265 1 1035 . 1 1 101 101 ILE H H 1 8.291 0.003 . 1 . . . . 60 I HN . 17265 1 1036 . 1 1 101 101 ILE HA H 1 3.925 0.007 . 1 . . . . 60 I HA . 17265 1 1037 . 1 1 101 101 ILE HB H 1 1.850 0.010 . 1 . . . . 60 I HB . 17265 1 1038 . 1 1 101 101 ILE HD11 H 1 0.869 0.002 . 1 . . . . 60 I QD1 . 17265 1 1039 . 1 1 101 101 ILE HD12 H 1 0.869 0.002 . 1 . . . . 60 I QD1 . 17265 1 1040 . 1 1 101 101 ILE HD13 H 1 0.869 0.002 . 1 . . . . 60 I QD1 . 17265 1 1041 . 1 1 101 101 ILE HG12 H 1 1.526 0.006 . 2 . . . . 60 I HG12 . 17265 1 1042 . 1 1 101 101 ILE HG13 H 1 1.254 0.003 . 2 . . . . 60 I HG13 . 17265 1 1043 . 1 1 101 101 ILE HG21 H 1 0.924 0.003 . 1 . . . . 60 I QG2 . 17265 1 1044 . 1 1 101 101 ILE HG22 H 1 0.924 0.003 . 1 . . . . 60 I QG2 . 17265 1 1045 . 1 1 101 101 ILE HG23 H 1 0.924 0.003 . 1 . . . . 60 I QG2 . 17265 1 1046 . 1 1 101 101 ILE C C 13 176.319 0.000 . 1 . . . . 60 I C . 17265 1 1047 . 1 1 101 101 ILE CA C 13 62.885 0.129 . 1 . . . . 60 I CA . 17265 1 1048 . 1 1 101 101 ILE CB C 13 37.796 0.089 . 1 . . . . 60 I CB . 17265 1 1049 . 1 1 101 101 ILE CD1 C 13 13.286 0.081 . 1 . . . . 60 I CD1 . 17265 1 1050 . 1 1 101 101 ILE CG1 C 13 27.717 0.077 . 1 . . . . 60 I CG1 . 17265 1 1051 . 1 1 101 101 ILE CG2 C 13 17.380 0.074 . 1 . . . . 60 I CG2 . 17265 1 1052 . 1 1 101 101 ILE N N 15 122.331 0.057 . 1 . . . . 60 I N . 17265 1 1053 . 1 1 102 102 GLY H H 1 8.769 0.031 . 1 . . . . 61 G HN . 17265 1 1054 . 1 1 102 102 GLY HA2 H 1 4.110 0.008 . 1 . . . . 61 G HA1 . 17265 1 1055 . 1 1 102 102 GLY HA3 H 1 3.809 0.008 . 2 . . . . 61 G HA2 . 17265 1 1056 . 1 1 102 102 GLY C C 13 179.054 0.000 . 1 . . . . 61 G C . 17265 1 1057 . 1 1 102 102 GLY CA C 13 45.209 0.152 . 1 . . . . 61 G CA . 17265 1 1058 . 1 1 102 102 GLY N N 15 112.940 0.030 . 1 . . . . 61 G N . 17265 1 1059 . 1 1 103 103 THR H H 1 7.727 0.003 . 1 . . . . 62 T HN . 17265 1 1060 . 1 1 103 103 THR HA H 1 4.505 0.006 . 1 . . . . 62 T HA . 17265 1 1061 . 1 1 103 103 THR HB H 1 4.167 0.007 . 1 . . . . 62 T HB . 17265 1 1062 . 1 1 103 103 THR HG21 H 1 1.259 0.004 . 1 . . . . 62 T QG2 . 17265 1 1063 . 1 1 103 103 THR HG22 H 1 1.259 0.004 . 1 . . . . 62 T QG2 . 17265 1 1064 . 1 1 103 103 THR HG23 H 1 1.259 0.004 . 1 . . . . 62 T QG2 . 17265 1 1065 . 1 1 103 103 THR C C 13 179.405 0.000 . 1 . . . . 62 T C . 17265 1 1066 . 1 1 103 103 THR CA C 13 61.581 0.054 . 1 . . . . 62 T CA . 17265 1 1067 . 1 1 103 103 THR CB C 13 70.412 0.094 . 1 . . . . 62 T CB . 17265 1 1068 . 1 1 103 103 THR CG2 C 13 22.170 0.101 . 1 . . . . 62 T CG2 . 17265 1 1069 . 1 1 103 103 THR N N 15 115.884 0.037 . 1 . . . . 62 T N . 17265 1 1070 . 1 1 104 104 SER H H 1 8.774 0.003 . 1 . . . . 63 S HN . 17265 1 1071 . 1 1 104 104 SER HA H 1 4.537 0.007 . 1 . . . . 63 S HA . 17265 1 1072 . 1 1 104 104 SER HB2 H 1 3.703 0.014 . 2 . . . . 63 S QB . 17265 1 1073 . 1 1 104 104 SER HB3 H 1 3.703 0.014 . 2 . . . . 63 S QB . 17265 1 1074 . 1 1 104 104 SER C C 13 181.860 0.000 . 1 . . . . 63 S C . 17265 1 1075 . 1 1 104 104 SER CA C 13 58.896 0.100 . 1 . . . . 63 S CA . 17265 1 1076 . 1 1 104 104 SER CB C 13 64.805 0.098 . 1 . . . . 63 S CB . 17265 1 1077 . 1 1 104 104 SER N N 15 121.892 0.013 . 1 . . . . 63 S N . 17265 1 1078 . 1 1 105 105 SER H H 1 8.369 0.004 . 1 . . . . 64 S HN . 17265 1 1079 . 1 1 105 105 SER HA H 1 4.785 0.008 . 1 . . . . 64 S HA . 17265 1 1080 . 1 1 105 105 SER HB2 H 1 3.606 0.010 . 2 . . . . 64 S HB2 . 17265 1 1081 . 1 1 105 105 SER HB3 H 1 3.469 0.005 . 2 . . . . 64 S HB3 . 17265 1 1082 . 1 1 105 105 SER C C 13 181.369 0.000 . 1 . . . . 64 S C . 17265 1 1083 . 1 1 105 105 SER CA C 13 57.317 0.104 . 1 . . . . 64 S CA . 17265 1 1084 . 1 1 105 105 SER CB C 13 66.273 0.107 . 1 . . . . 64 S CB . 17265 1 1085 . 1 1 105 105 SER N N 15 117.591 0.023 . 1 . . . . 64 S N . 17265 1 1086 . 1 1 106 106 TYR H H 1 8.934 0.003 . 1 . . . . 65 Y HN . 17265 1 1087 . 1 1 106 106 TYR HA H 1 4.944 0.004 . 1 . . . . 65 Y HA . 17265 1 1088 . 1 1 106 106 TYR HB2 H 1 2.428 0.006 . 2 . . . . 65 Y HB2 . 17265 1 1089 . 1 1 106 106 TYR HB3 H 1 2.279 0.008 . 2 . . . . 65 Y HB3 . 17265 1 1090 . 1 1 106 106 TYR HD1 H 1 6.496 0.010 . 3 . . . . 65 Y QD . 17265 1 1091 . 1 1 106 106 TYR HD2 H 1 6.496 0.010 . 3 . . . . 65 Y QD . 17265 1 1092 . 1 1 106 106 TYR HE1 H 1 6.436 0.009 . 3 . . . . 65 Y QE . 17265 1 1093 . 1 1 106 106 TYR HE2 H 1 6.436 0.009 . 3 . . . . 65 Y QE . 17265 1 1094 . 1 1 106 106 TYR C C 13 179.428 0.000 . 1 . . . . 65 Y C . 17265 1 1095 . 1 1 106 106 TYR CA C 13 57.557 0.074 . 1 . . . . 65 Y CA . 17265 1 1096 . 1 1 106 106 TYR CB C 13 43.410 0.085 . 1 . . . . 65 Y CB . 17265 1 1097 . 1 1 106 106 TYR N N 15 119.198 0.015 . 1 . . . . 65 Y N . 17265 1 1098 . 1 1 107 107 THR H H 1 8.914 0.005 . 1 . . . . 66 T HN . 17265 1 1099 . 1 1 107 107 THR HA H 1 5.549 0.009 . 1 . . . . 66 T HA . 17265 1 1100 . 1 1 107 107 THR HB H 1 4.159 0.004 . 1 . . . . 66 T HB . 17265 1 1101 . 1 1 107 107 THR HG21 H 1 1.133 0.003 . 1 . . . . 66 T QG2 . 17265 1 1102 . 1 1 107 107 THR HG22 H 1 1.133 0.003 . 1 . . . . 66 T QG2 . 17265 1 1103 . 1 1 107 107 THR HG23 H 1 1.133 0.003 . 1 . . . . 66 T QG2 . 17265 1 1104 . 1 1 107 107 THR C C 13 181.532 0.000 . 1 . . . . 66 T C . 17265 1 1105 . 1 1 107 107 THR CA C 13 58.671 0.111 . 1 . . . . 66 T CA . 17265 1 1106 . 1 1 107 107 THR CB C 13 70.742 0.086 . 1 . . . . 66 T CB . 17265 1 1107 . 1 1 107 107 THR CG2 C 13 18.781 0.078 . 1 . . . . 66 T CG2 . 17265 1 1108 . 1 1 107 107 THR N N 15 113.586 0.011 . 1 . . . . 66 T N . 17265 1 1109 . 1 1 108 108 LYS H H 1 7.758 0.010 . 1 . . . . 67 K HN . 17265 1 1110 . 1 1 108 108 LYS HA H 1 4.325 0.008 . 1 . . . . 67 K HA . 17265 1 1111 . 1 1 108 108 LYS HB2 H 1 1.449 0.011 . 2 . . . . 67 K HB2 . 17265 1 1112 . 1 1 108 108 LYS HB3 H 1 1.059 0.007 . 2 . . . . 67 K HB3 . 17265 1 1113 . 1 1 108 108 LYS HD2 H 1 0.683 0.012 . 2 . . . . 67 K HD2 . 17265 1 1114 . 1 1 108 108 LYS HD3 H 1 0.295 0.013 . 2 . . . . 67 K HD3 . 17265 1 1115 . 1 1 108 108 LYS HE2 H 1 2.393 0.009 . 2 . . . . 67 K QE . 17265 1 1116 . 1 1 108 108 LYS HE3 H 1 2.393 0.009 . 2 . . . . 67 K QE . 17265 1 1117 . 1 1 108 108 LYS HG2 H 1 0.900 0.012 . 2 . . . . 67 K HG2 . 17265 1 1118 . 1 1 108 108 LYS HG3 H 1 0.665 0.008 . 2 . . . . 67 K HG3 . 17265 1 1119 . 1 1 108 108 LYS C C 13 178.119 0.000 . 1 . . . . 67 K C . 17265 1 1120 . 1 1 108 108 LYS CA C 13 56.516 0.133 . 1 . . . . 67 K CA . 17265 1 1121 . 1 1 108 108 LYS CB C 13 35.642 0.135 . 1 . . . . 67 K CB . 17265 1 1122 . 1 1 108 108 LYS CD C 13 28.412 0.069 . 1 . . . . 67 K CD . 17265 1 1123 . 1 1 108 108 LYS CE C 13 42.078 0.088 . 1 . . . . 67 K CE . 17265 1 1124 . 1 1 108 108 LYS CG C 13 24.770 0.060 . 1 . . . . 67 K CG . 17265 1 1125 . 1 1 108 108 LYS N N 15 126.514 0.029 . 1 . . . . 67 K N . 17265 1 1126 . 1 1 109 109 SER H H 1 9.245 0.004 . 1 . . . . 68 S HN . 17265 1 1127 . 1 1 109 109 SER HA H 1 4.039 0.006 . 1 . . . . 68 S HA . 17265 1 1128 . 1 1 109 109 SER HB2 H 1 4.256 0.009 . 2 . . . . 68 S HB2 . 17265 1 1129 . 1 1 109 109 SER HB3 H 1 3.836 0.012 . 2 . . . . 68 S HB3 . 17265 1 1130 . 1 1 109 109 SER C C 13 179.101 0.000 . 1 . . . . 68 S C . 17265 1 1131 . 1 1 109 109 SER CA C 13 58.574 0.121 . 1 . . . . 68 S CA . 17265 1 1132 . 1 1 109 109 SER CB C 13 62.137 0.107 . 1 . . . . 68 S CB . 17265 1 1133 . 1 1 109 109 SER N N 15 120.009 0.033 . 1 . . . . 68 S N . 17265 1 1134 . 1 1 110 110 GLY H H 1 8.802 0.006 . 1 . . . . 69 G HN . 17265 1 1135 . 1 1 110 110 GLY HA2 H 1 4.168 0.005 . 1 . . . . 69 G HA1 . 17265 1 1136 . 1 1 110 110 GLY HA3 H 1 3.600 0.010 . 2 . . . . 69 G HA2 . 17265 1 1137 . 1 1 110 110 GLY C C 13 179.756 0.000 . 1 . . . . 69 G C . 17265 1 1138 . 1 1 110 110 GLY CA C 13 45.358 0.101 . 1 . . . . 69 G CA . 17265 1 1139 . 1 1 110 110 GLY N N 15 105.489 0.023 . 1 . . . . 69 G N . 17265 1 1140 . 1 1 111 111 MET H H 1 7.996 0.005 . 1 . . . . 70 M HN . 17265 1 1141 . 1 1 111 111 MET HA H 1 4.637 0.008 . 1 . . . . 70 M HA . 17265 1 1142 . 1 1 111 111 MET HB2 H 1 2.339 0.008 . 2 . . . . 70 M HB2 . 17265 1 1143 . 1 1 111 111 MET HB3 H 1 1.921 0.005 . 2 . . . . 70 M HB3 . 17265 1 1144 . 1 1 111 111 MET HE1 H 1 2.197 0.003 . 1 . . . . 70 M QE . 17265 1 1145 . 1 1 111 111 MET HE2 H 1 2.197 0.003 . 1 . . . . 70 M QE . 17265 1 1146 . 1 1 111 111 MET HE3 H 1 2.197 0.003 . 1 . . . . 70 M QE . 17265 1 1147 . 1 1 111 111 MET HG2 H 1 2.636 0.003 . 2 . . . . 70 M HG2 . 17265 1 1148 . 1 1 111 111 MET HG3 H 1 2.589 0.008 . 2 . . . . 70 M HG3 . 17265 1 1149 . 1 1 111 111 MET C C 13 178.096 0.000 . 1 . . . . 70 M C . 17265 1 1150 . 1 1 111 111 MET CA C 13 55.042 0.075 . 1 . . . . 70 M CA . 17265 1 1151 . 1 1 111 111 MET CB C 13 35.286 0.074 . 1 . . . . 70 M CB . 17265 1 1152 . 1 1 111 111 MET CE C 13 17.377 0.047 . 1 . . . . 70 M CE . 17265 1 1153 . 1 1 111 111 MET CG C 13 32.262 0.060 . 1 . . . . 70 M CG . 17265 1 1154 . 1 1 111 111 MET N N 15 119.410 0.021 . 1 . . . . 70 M N . 17265 1 1155 . 1 1 112 112 ILE H H 1 8.443 0.002 . 1 . . . . 71 I HN . 17265 1 1156 . 1 1 112 112 ILE HA H 1 4.606 0.007 . 1 . . . . 71 I HA . 17265 1 1157 . 1 1 112 112 ILE HB H 1 1.689 0.007 . 1 . . . . 71 I HB . 17265 1 1158 . 1 1 112 112 ILE HD11 H 1 0.636 0.006 . 1 . . . . 71 I QD1 . 17265 1 1159 . 1 1 112 112 ILE HD12 H 1 0.636 0.006 . 1 . . . . 71 I QD1 . 17265 1 1160 . 1 1 112 112 ILE HD13 H 1 0.636 0.006 . 1 . . . . 71 I QD1 . 17265 1 1161 . 1 1 112 112 ILE HG12 H 1 1.633 0.006 . 2 . . . . 71 I HG12 . 17265 1 1162 . 1 1 112 112 ILE HG13 H 1 0.928 0.004 . 2 . . . . 71 I HG13 . 17265 1 1163 . 1 1 112 112 ILE HG21 H 1 0.578 0.005 . 1 . . . . 71 I QG2 . 17265 1 1164 . 1 1 112 112 ILE HG22 H 1 0.578 0.005 . 1 . . . . 71 I QG2 . 17265 1 1165 . 1 1 112 112 ILE HG23 H 1 0.578 0.005 . 1 . . . . 71 I QG2 . 17265 1 1166 . 1 1 112 112 ILE C C 13 178.072 0.000 . 1 . . . . 71 I C . 17265 1 1167 . 1 1 112 112 ILE CA C 13 61.542 0.075 . 1 . . . . 71 I CA . 17265 1 1168 . 1 1 112 112 ILE CB C 13 39.023 0.091 . 1 . . . . 71 I CB . 17265 1 1169 . 1 1 112 112 ILE CD1 C 13 14.397 0.064 . 1 . . . . 71 I CD1 . 17265 1 1170 . 1 1 112 112 ILE CG1 C 13 27.286 0.091 . 1 . . . . 71 I CG1 . 17265 1 1171 . 1 1 112 112 ILE CG2 C 13 18.301 0.131 . 1 . . . . 71 I CG2 . 17265 1 1172 . 1 1 112 112 ILE N N 15 124.890 0.026 . 1 . . . . 71 I N . 17265 1 1173 . 1 1 113 113 LEU H H 1 9.473 0.005 . 1 . . . . 72 L HN . 17265 1 1174 . 1 1 113 113 LEU HA H 1 6.142 0.007 . 1 . . . . 72 L HA . 17265 1 1175 . 1 1 113 113 LEU HB2 H 1 1.913 0.009 . 2 . . . . 72 L HB2 . 17265 1 1176 . 1 1 113 113 LEU HB3 H 1 1.695 0.013 . 2 . . . . 72 L HB3 . 17265 1 1177 . 1 1 113 113 LEU HD11 H 1 1.117 0.010 . 1 . . . . 72 L QD1 . 17265 1 1178 . 1 1 113 113 LEU HD12 H 1 1.117 0.010 . 1 . . . . 72 L QD1 . 17265 1 1179 . 1 1 113 113 LEU HD13 H 1 1.117 0.010 . 1 . . . . 72 L QD1 . 17265 1 1180 . 1 1 113 113 LEU HD21 H 1 1.107 0.008 . 1 . . . . 72 L QD2 . 17265 1 1181 . 1 1 113 113 LEU HD22 H 1 1.107 0.008 . 1 . . . . 72 L QD2 . 17265 1 1182 . 1 1 113 113 LEU HD23 H 1 1.107 0.008 . 1 . . . . 72 L QD2 . 17265 1 1183 . 1 1 113 113 LEU HG H 1 1.567 0.009 . 1 . . . . 72 L HG . 17265 1 1184 . 1 1 113 113 LEU C C 13 177.160 0.000 . 1 . . . . 72 L C . 17265 1 1185 . 1 1 113 113 LEU CA C 13 53.654 0.061 . 1 . . . . 72 L CA . 17265 1 1186 . 1 1 113 113 LEU CB C 13 48.508 0.044 . 1 . . . . 72 L CB . 17265 1 1187 . 1 1 113 113 LEU CD1 C 13 27.661 0.034 . 2 . . . . 72 L CD1 . 17265 1 1188 . 1 1 113 113 LEU CD2 C 13 25.016 0.130 . 2 . . . . 72 L CD2 . 17265 1 1189 . 1 1 113 113 LEU CG C 13 27.509 0.098 . 1 . . . . 72 L CG . 17265 1 1190 . 1 1 113 113 LEU N N 15 127.838 0.061 . 1 . . . . 72 L N . 17265 1 1191 . 1 1 114 114 CYS H H 1 8.983 0.005 . 1 . . . . 73 C HN . 17265 1 1192 . 1 1 114 114 CYS HA H 1 4.941 0.006 . 1 . . . . 73 C HA . 17265 1 1193 . 1 1 114 114 CYS HB2 H 1 3.559 0.007 . 2 . . . . 73 C HB2 . 17265 1 1194 . 1 1 114 114 CYS HB3 H 1 2.894 0.008 . 2 . . . . 73 C HB3 . 17265 1 1195 . 1 1 114 114 CYS C C 13 178.750 0.000 . 1 . . . . 73 C C . 17265 1 1196 . 1 1 114 114 CYS CA C 13 56.620 0.057 . 1 . . . . 73 C CA . 17265 1 1197 . 1 1 114 114 CYS CB C 13 30.874 0.106 . 1 . . . . 73 C CB . 17265 1 1198 . 1 1 114 114 CYS N N 15 119.491 0.021 . 1 . . . . 73 C N . 17265 1 1199 . 1 1 115 115 ARG H H 1 8.957 0.006 . 1 . . . . 74 R HN . 17265 1 1200 . 1 1 115 115 ARG HA H 1 3.760 0.010 . 1 . . . . 74 R HA . 17265 1 1201 . 1 1 115 115 ARG HB2 H 1 2.080 0.010 . 2 . . . . 74 R HB2 . 17265 1 1202 . 1 1 115 115 ARG HB3 H 1 1.898 0.004 . 2 . . . . 74 R HB3 . 17265 1 1203 . 1 1 115 115 ARG HD2 H 1 3.255 0.010 . 2 . . . . 74 R QD . 17265 1 1204 . 1 1 115 115 ARG HD3 H 1 3.255 0.010 . 2 . . . . 74 R QD . 17265 1 1205 . 1 1 115 115 ARG HE H 1 7.259 0.000 . 1 . . . . 74 R HE . 17265 1 1206 . 1 1 115 115 ARG HG2 H 1 1.573 0.006 . 2 . . . . 74 R HG2 . 17265 1 1207 . 1 1 115 115 ARG HG3 H 1 1.451 0.011 . 2 . . . . 74 R HG3 . 17265 1 1208 . 1 1 115 115 ARG C C 13 176.178 0.000 . 1 . . . . 74 R C . 17265 1 1209 . 1 1 115 115 ARG CA C 13 60.592 0.083 . 1 . . . . 74 R CA . 17265 1 1210 . 1 1 115 115 ARG CB C 13 30.261 0.085 . 1 . . . . 74 R CB . 17265 1 1211 . 1 1 115 115 ARG CD C 13 43.333 0.045 . 1 . . . . 74 R CD . 17265 1 1212 . 1 1 115 115 ARG CG C 13 27.154 0.170 . 1 . . . . 74 R CG . 17265 1 1213 . 1 1 115 115 ARG N N 15 121.350 0.029 . 1 . . . . 74 R N . 17265 1 1214 . 1 1 115 115 ARG NE N 15 85.125 0.000 . 1 . . . . 74 R NE . 17265 1 1215 . 1 1 116 116 ASN H H 1 8.518 0.004 . 1 . . . . 75 N HN . 17265 1 1216 . 1 1 116 116 ASN HA H 1 4.354 0.008 . 1 . . . . 75 N HA . 17265 1 1217 . 1 1 116 116 ASN HB2 H 1 2.919 0.006 . 2 . . . . 75 N HB2 . 17265 1 1218 . 1 1 116 116 ASN HB3 H 1 2.712 0.012 . 2 . . . . 75 N HB3 . 17265 1 1219 . 1 1 116 116 ASN HD21 H 1 7.005 0.006 . 2 . . . . 75 N HD21 . 17265 1 1220 . 1 1 116 116 ASN HD22 H 1 7.715 0.001 . 2 . . . . 75 N HD22 . 17265 1 1221 . 1 1 116 116 ASN C C 13 175.009 0.000 . 1 . . . . 75 N C . 17265 1 1222 . 1 1 116 116 ASN CA C 13 56.603 0.089 . 1 . . . . 75 N CA . 17265 1 1223 . 1 1 116 116 ASN CB C 13 38.082 0.112 . 1 . . . . 75 N CB . 17265 1 1224 . 1 1 116 116 ASN N N 15 115.783 0.023 . 1 . . . . 75 N N . 17265 1 1225 . 1 1 116 116 ASN ND2 N 15 113.100 0.000 . 1 . . . . 75 N ND2 . 17265 1 1226 . 1 1 117 117 ASP H H 1 9.042 0.004 . 1 . . . . 76 D HN . 17265 1 1227 . 1 1 117 117 ASP HA H 1 4.750 0.010 . 1 . . . . 76 D HA . 17265 1 1228 . 1 1 117 117 ASP HB2 H 1 3.094 0.004 . 2 . . . . 76 D HB2 . 17265 1 1229 . 1 1 117 117 ASP HB3 H 1 2.545 0.006 . 2 . . . . 76 D HB3 . 17265 1 1230 . 1 1 117 117 ASP C C 13 176.997 0.000 . 1 . . . . 76 D C . 17265 1 1231 . 1 1 117 117 ASP CA C 13 58.715 0.080 . 1 . . . . 76 D CA . 17265 1 1232 . 1 1 117 117 ASP CB C 13 41.701 0.036 . 1 . . . . 76 D CB . 17265 1 1233 . 1 1 117 117 ASP N N 15 121.298 0.015 . 1 . . . . 76 D N . 17265 1 1234 . 1 1 118 118 TYR H H 1 8.958 0.003 . 1 . . . . 77 Y HN . 17265 1 1235 . 1 1 118 118 TYR HA H 1 3.978 0.008 . 1 . . . . 77 Y HA . 17265 1 1236 . 1 1 118 118 TYR HB2 H 1 2.846 0.010 . 2 . . . . 77 Y HB2 . 17265 1 1237 . 1 1 118 118 TYR HB3 H 1 2.710 0.005 . 2 . . . . 77 Y HB3 . 17265 1 1238 . 1 1 118 118 TYR HD1 H 1 6.467 0.006 . 3 . . . . 77 Y QD . 17265 1 1239 . 1 1 118 118 TYR HD2 H 1 6.467 0.006 . 3 . . . . 77 Y QD . 17265 1 1240 . 1 1 118 118 TYR HE1 H 1 6.198 0.001 . 3 . . . . 77 Y QE . 17265 1 1241 . 1 1 118 118 TYR HE2 H 1 6.198 0.001 . 3 . . . . 77 Y QE . 17265 1 1242 . 1 1 118 118 TYR C C 13 176.599 0.000 . 1 . . . . 77 Y C . 17265 1 1243 . 1 1 118 118 TYR CA C 13 63.159 0.041 . 1 . . . . 77 Y CA . 17265 1 1244 . 1 1 118 118 TYR CB C 13 38.021 0.091 . 1 . . . . 77 Y CB . 17265 1 1245 . 1 1 118 118 TYR N N 15 122.878 0.026 . 1 . . . . 77 Y N . 17265 1 1246 . 1 1 119 119 ILE H H 1 8.280 0.003 . 1 . . . . 78 I HN . 17265 1 1247 . 1 1 119 119 ILE HA H 1 3.320 0.005 . 1 . . . . 78 I HA . 17265 1 1248 . 1 1 119 119 ILE HB H 1 1.870 0.016 . 1 . . . . 78 I HB . 17265 1 1249 . 1 1 119 119 ILE HD11 H 1 0.840 0.003 . 1 . . . . 78 I QD1 . 17265 1 1250 . 1 1 119 119 ILE HD12 H 1 0.840 0.003 . 1 . . . . 78 I QD1 . 17265 1 1251 . 1 1 119 119 ILE HD13 H 1 0.840 0.003 . 1 . . . . 78 I QD1 . 17265 1 1252 . 1 1 119 119 ILE HG12 H 1 1.746 0.010 . 2 . . . . 78 I HG12 . 17265 1 1253 . 1 1 119 119 ILE HG13 H 1 1.221 0.016 . 2 . . . . 78 I HG13 . 17265 1 1254 . 1 1 119 119 ILE HG21 H 1 0.843 0.013 . 1 . . . . 78 I QG2 . 17265 1 1255 . 1 1 119 119 ILE HG22 H 1 0.843 0.013 . 1 . . . . 78 I QG2 . 17265 1 1256 . 1 1 119 119 ILE HG23 H 1 0.843 0.013 . 1 . . . . 78 I QG2 . 17265 1 1257 . 1 1 119 119 ILE C C 13 174.846 0.000 . 1 . . . . 78 I C . 17265 1 1258 . 1 1 119 119 ILE CA C 13 64.318 0.095 . 1 . . . . 78 I CA . 17265 1 1259 . 1 1 119 119 ILE CB C 13 37.635 0.199 . 1 . . . . 78 I CB . 17265 1 1260 . 1 1 119 119 ILE CD1 C 13 12.765 0.043 . 1 . . . . 78 I CD1 . 17265 1 1261 . 1 1 119 119 ILE CG1 C 13 29.043 0.145 . 1 . . . . 78 I CG1 . 17265 1 1262 . 1 1 119 119 ILE CG2 C 13 17.054 0.049 . 1 . . . . 78 I CG2 . 17265 1 1263 . 1 1 119 119 ILE N N 15 118.676 0.019 . 1 . . . . 78 I N . 17265 1 1264 . 1 1 120 120 ARG H H 1 7.815 0.004 . 1 . . . . 79 R HN . 17265 1 1265 . 1 1 120 120 ARG HA H 1 3.876 0.014 . 1 . . . . 79 R HA . 17265 1 1266 . 1 1 120 120 ARG HB2 H 1 1.915 0.006 . 2 . . . . 79 R HB2 . 17265 1 1267 . 1 1 120 120 ARG HB3 H 1 1.830 0.012 . 2 . . . . 79 R HB3 . 17265 1 1268 . 1 1 120 120 ARG HD2 H 1 3.358 0.006 . 2 . . . . 79 R HD2 . 17265 1 1269 . 1 1 120 120 ARG HD3 H 1 3.060 0.005 . 2 . . . . 79 R HD3 . 17265 1 1270 . 1 1 120 120 ARG HE H 1 7.210 0.001 . 1 . . . . 79 R HE . 17265 1 1271 . 1 1 120 120 ARG HG2 H 1 1.559 0.010 . 2 . . . . 79 R HG2 . 17265 1 1272 . 1 1 120 120 ARG HG3 H 1 1.355 0.007 . 2 . . . . 79 R HG3 . 17265 1 1273 . 1 1 120 120 ARG C C 13 175.641 0.000 . 1 . . . . 79 R C . 17265 1 1274 . 1 1 120 120 ARG CA C 13 59.400 0.046 . 1 . . . . 79 R CA . 17265 1 1275 . 1 1 120 120 ARG CB C 13 31.283 0.082 . 1 . . . . 79 R CB . 17265 1 1276 . 1 1 120 120 ARG CD C 13 43.346 0.061 . 1 . . . . 79 R CD . 17265 1 1277 . 1 1 120 120 ARG CG C 13 27.270 0.087 . 1 . . . . 79 R CG . 17265 1 1278 . 1 1 120 120 ARG N N 15 120.302 0.027 . 1 . . . . 79 R N . 17265 1 1279 . 1 1 120 120 ARG NE N 15 113.331 0.000 . 1 . . . . 79 R NE . 17265 1 1280 . 1 1 121 121 LEU H H 1 7.694 0.004 . 1 . . . . 80 L HN . 17265 1 1281 . 1 1 121 121 LEU HA H 1 3.814 0.005 . 1 . . . . 80 L HA . 17265 1 1282 . 1 1 121 121 LEU HB2 H 1 1.195 0.009 . 2 . . . . 80 L HB2 . 17265 1 1283 . 1 1 121 121 LEU HB3 H 1 0.092 0.012 . 2 . . . . 80 L HB3 . 17265 1 1284 . 1 1 121 121 LEU HD11 H 1 0.641 0.004 . 1 . . . . 80 L QD1 . 17265 1 1285 . 1 1 121 121 LEU HD12 H 1 0.641 0.004 . 1 . . . . 80 L QD1 . 17265 1 1286 . 1 1 121 121 LEU HD13 H 1 0.641 0.004 . 1 . . . . 80 L QD1 . 17265 1 1287 . 1 1 121 121 LEU HD21 H 1 0.574 0.009 . 1 . . . . 80 L QD2 . 17265 1 1288 . 1 1 121 121 LEU HD22 H 1 0.574 0.009 . 1 . . . . 80 L QD2 . 17265 1 1289 . 1 1 121 121 LEU HD23 H 1 0.574 0.009 . 1 . . . . 80 L QD2 . 17265 1 1290 . 1 1 121 121 LEU HG H 1 1.413 0.002 . 1 . . . . 80 L HG . 17265 1 1291 . 1 1 121 121 LEU C C 13 175.056 0.000 . 1 . . . . 80 L C . 17265 1 1292 . 1 1 121 121 LEU CA C 13 56.719 0.090 . 1 . . . . 80 L CA . 17265 1 1293 . 1 1 121 121 LEU CB C 13 43.210 0.061 . 1 . . . . 80 L CB . 17265 1 1294 . 1 1 121 121 LEU CD1 C 13 25.193 0.080 . 2 . . . . 80 L CD1 . 17265 1 1295 . 1 1 121 121 LEU CD2 C 13 22.339 0.087 . 2 . . . . 80 L CD2 . 17265 1 1296 . 1 1 121 121 LEU CG C 13 27.326 0.085 . 1 . . . . 80 L CG . 17265 1 1297 . 1 1 121 121 LEU N N 15 116.624 0.018 . 1 . . . . 80 L N . 17265 1 1298 . 1 1 122 122 PHE H H 1 8.114 0.005 . 1 . . . . 81 F HN . 17265 1 1299 . 1 1 122 122 PHE HA H 1 4.649 0.006 . 1 . . . . 81 F HA . 17265 1 1300 . 1 1 122 122 PHE HB2 H 1 2.929 0.003 . 2 . . . . 81 F HB2 . 17265 1 1301 . 1 1 122 122 PHE HB3 H 1 1.748 0.006 . 2 . . . . 81 F HB3 . 17265 1 1302 . 1 1 122 122 PHE HD1 H 1 6.847 0.008 . 3 . . . . 81 F QD . 17265 1 1303 . 1 1 122 122 PHE HD2 H 1 6.847 0.008 . 3 . . . . 81 F QD . 17265 1 1304 . 1 1 122 122 PHE HE1 H 1 7.082 0.008 . 3 . . . . 81 F QE . 17265 1 1305 . 1 1 122 122 PHE HE2 H 1 7.082 0.008 . 3 . . . . 81 F QE . 17265 1 1306 . 1 1 122 122 PHE HZ H 1 7.032 0.001 . 1 . . . . 81 F HZ . 17265 1 1307 . 1 1 122 122 PHE C C 13 178.002 0.000 . 1 . . . . 81 F C . 17265 1 1308 . 1 1 122 122 PHE CA C 13 57.646 0.071 . 1 . . . . 81 F CA . 17265 1 1309 . 1 1 122 122 PHE CB C 13 39.729 0.030 . 1 . . . . 81 F CB . 17265 1 1310 . 1 1 122 122 PHE N N 15 115.413 0.038 . 1 . . . . 81 F N . 17265 1 1311 . 1 1 123 123 GLY H H 1 7.803 0.006 . 1 . . . . 82 G HN . 17265 1 1312 . 1 1 123 123 GLY HA2 H 1 3.875 0.009 . 1 . . . . 82 G HA1 . 17265 1 1313 . 1 1 123 123 GLY HA3 H 1 3.617 0.007 . 2 . . . . 82 G HA2 . 17265 1 1314 . 1 1 123 123 GLY CA C 13 46.375 0.081 . 1 . . . . 82 G CA . 17265 1 1315 . 1 1 123 123 GLY N N 15 116.572 0.025 . 1 . . . . 82 G N . 17265 1 stop_ save_