data_16024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16024 _Entry.Title ; NMR structrure of gallium subsituted ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-11-06 _Entry.Accession_date 2008-11-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xingfu Xu . . . 16024 2 Marcellus Ubbink . . . 16024 3 David Knaff . B. . 16024 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ferredoxin . 16024 iron-sulfur . 16024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 96 16024 '1H chemical shifts' 598 16024 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 3 . . 2010-09-16 2008-11-06 update BMRB 'complete entry citation' 16024 2 . . 2010-08-19 2008-11-06 update BMRB 'update entry citation' 16024 1 . . 2010-07-27 2008-11-06 original author 'original release' 16024 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KAJ 'BMRB Entry Tracking System' 16024 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16024 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20690702 _Citation.Full_citation . _Citation.Title 'Structural and functional characterization of the ga-substituted ferredoxin from Synechocystis sp. PCC6803, a mimic of the native protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 36 _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 7790 _Citation.Page_last 7797 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xingfu Xu . . . 16024 1 2 Sandra Scanu . . . 16024 1 3 Jung-Sung Chung . . . 16024 1 4 Masakazu Hirasawa . . . 16024 1 5 David Knaff . B. . 16024 1 6 Marcellus Ubbink . . . 16024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16024 _Assembly.ID 1 _Assembly.Name 'Ga-substituted Ferredoxin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Ferredoxin 1 $entity_1 A . yes native no no . . . 16024 1 2 'GALLIUM (III) ION' 2 $GA B . no native no no . . . 16024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16024 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ferredoxin _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 ; ASYTVKLITPDGESSIECSD DTYILDAAEEAGLDLPYSCR AGACSTCAGKITAGSVDQSD QSFLDDDQIEAGYVLTCVAY PTSDCTIETHKEEDLY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10237.103 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1DOX . "1h And 15n Sequential Assignment, Secondary Structure And Tertiary Fold Of [2fe-2s] Ferredoxin From Synechocystis Sp. Pcc 6803" . . . . . 98.96 96 100.00 100.00 6.07e-59 . . . . 16024 1 2 no PDB 1DOY . "1h And 15n Sequential Assignment, Secondary Structure And Tertiary Fold Of [2fe-2s] Ferredoxin From Synechocystis Sp. Pcc 6803" . . . . . 98.96 96 100.00 100.00 6.07e-59 . . . . 16024 1 3 no PDB 1OFF . "2fe-2s Ferredoxin From Synechocystis Sp. Pcc 6803" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 4 no PDB 2KAJ . "Nmr Structure Of Gallium Substituted Ferredoxin" . . . . . 98.96 96 100.00 100.00 6.07e-59 . . . . 16024 1 5 no PDB 2PVG . "Crystal Srtucture Of The Binary Complex Between Ferredoxin And Ferredoxin:thioredoxin Reductase" . . . . . 100.00 96 98.96 100.00 2.54e-59 . . . . 16024 1 6 no PDB 2PVO . "Crystal Srtucture Of The Ternary Complex Between Thioredoxin F, Ferredoxin, And Ferredoxin: Thioredoxin Reductase" . . . . . 100.00 96 98.96 100.00 2.54e-59 . . . . 16024 1 7 no PDB 5AUK . "Crystal Structure Of The Ga-substituted Ferredoxin" . . . . . 100.00 96 100.00 100.00 6.94e-60 . . . . 16024 1 8 no DBJ BAA10197 . "ferredoxin [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 9 no DBJ BAA24020 . "ferredoxin I [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 10 no DBJ BAK50980 . "ferredoxin [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 11 no DBJ BAL29978 . "ferredoxin [Synechocystis sp. PCC 6803 substr. GT-I]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 12 no DBJ BAL33147 . "ferredoxin [Synechocystis sp. PCC 6803 substr. PCC-N]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 13 no GB AAB22616 . "apo-ferredoxin [Synechocystis sp., PCC 6803, Peptide, 96 aa]" . . . . . 100.00 96 100.00 100.00 6.94e-60 . . . . 16024 1 14 no GB AAB72025 . "ferredoxin [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 15 no GB AGF52490 . "ferredoxin [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 16 no GB AIE72625 . "soluble [2Fe-2S] ferredoxin [Synechocystis sp. PCC 6714]" . . . . . 100.00 97 98.96 100.00 1.36e-59 . . . . 16024 1 17 no GB ALJ68421 . "ferredoxin [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 18 no PRF 0812212A . ferredoxin . . . . . 100.00 96 98.96 100.00 1.49e-59 . . . . 16024 1 19 no REF WP_010873424 . "Ferredoxin-1 [Synechocystis sp. PCC 6803]" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 1 20 no REF WP_028946897 . "ferredoxin [Synechocystis sp. PCC 6714]" . . . . . 100.00 97 98.96 100.00 1.36e-59 . . . . 16024 1 21 no SP P00243 . "RecName: Full=Ferredoxin" . . . . . 100.00 97 98.96 100.00 1.36e-59 . . . . 16024 1 22 no SP P27320 . "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" . . . . . 100.00 97 100.00 100.00 6.14e-60 . . . . 16024 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 . ALA . 16024 1 2 . SER . 16024 1 3 . TYR . 16024 1 4 . THR . 16024 1 5 . VAL . 16024 1 6 . LYS . 16024 1 7 . LEU . 16024 1 8 . ILE . 16024 1 9 . THR . 16024 1 10 . PRO . 16024 1 11 . ASP . 16024 1 12 . GLY . 16024 1 13 . GLU . 16024 1 14 . SER . 16024 1 15 . SER . 16024 1 16 . ILE . 16024 1 17 . GLU . 16024 1 18 . CYS . 16024 1 19 . SER . 16024 1 20 . ASP . 16024 1 21 . ASP . 16024 1 22 . THR . 16024 1 23 . TYR . 16024 1 24 . ILE . 16024 1 25 . LEU . 16024 1 26 . ASP . 16024 1 27 . ALA . 16024 1 28 . ALA . 16024 1 29 . GLU . 16024 1 30 . GLU . 16024 1 31 . ALA . 16024 1 32 . GLY . 16024 1 33 . LEU . 16024 1 34 . ASP . 16024 1 35 . LEU . 16024 1 36 . PRO . 16024 1 37 . TYR . 16024 1 38 . SER . 16024 1 39 . CYS . 16024 1 40 . ARG . 16024 1 41 . ALA . 16024 1 42 . GLY . 16024 1 43 . ALA . 16024 1 44 . CYS . 16024 1 45 . SER . 16024 1 46 . THR . 16024 1 47 . CYS . 16024 1 48 . ALA . 16024 1 49 . GLY . 16024 1 50 . LYS . 16024 1 51 . ILE . 16024 1 52 . THR . 16024 1 53 . ALA . 16024 1 54 . GLY . 16024 1 55 . SER . 16024 1 56 . VAL . 16024 1 57 . ASP . 16024 1 58 . GLN . 16024 1 59 . SER . 16024 1 60 . ASP . 16024 1 61 . GLN . 16024 1 62 . SER . 16024 1 63 . PHE . 16024 1 64 . LEU . 16024 1 65 . ASP . 16024 1 66 . ASP . 16024 1 67 . ASP . 16024 1 68 . GLN . 16024 1 69 . ILE . 16024 1 70 . GLU . 16024 1 71 . ALA . 16024 1 72 . GLY . 16024 1 73 . TYR . 16024 1 74 . VAL . 16024 1 75 . LEU . 16024 1 76 . THR . 16024 1 77 . CYS . 16024 1 78 . VAL . 16024 1 79 . ALA . 16024 1 80 . TYR . 16024 1 81 . PRO . 16024 1 82 . THR . 16024 1 83 . SER . 16024 1 84 . ASP . 16024 1 85 . CYS . 16024 1 86 . THR . 16024 1 87 . ILE . 16024 1 88 . GLU . 16024 1 89 . THR . 16024 1 90 . HIS . 16024 1 91 . LYS . 16024 1 92 . GLU . 16024 1 93 . GLU . 16024 1 94 . ASP . 16024 1 95 . LEU . 16024 1 96 . TYR . 16024 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 . ALA 1 1 16024 1 . SER 2 2 16024 1 . TYR 3 3 16024 1 . THR 4 4 16024 1 . VAL 5 5 16024 1 . LYS 6 6 16024 1 . LEU 7 7 16024 1 . ILE 8 8 16024 1 . THR 9 9 16024 1 . PRO 10 10 16024 1 . ASP 11 11 16024 1 . GLY 12 12 16024 1 . GLU 13 13 16024 1 . SER 14 14 16024 1 . SER 15 15 16024 1 . ILE 16 16 16024 1 . GLU 17 17 16024 1 . CYS 18 18 16024 1 . SER 19 19 16024 1 . ASP 20 20 16024 1 . ASP 21 21 16024 1 . THR 22 22 16024 1 . TYR 23 23 16024 1 . ILE 24 24 16024 1 . LEU 25 25 16024 1 . ASP 26 26 16024 1 . ALA 27 27 16024 1 . ALA 28 28 16024 1 . GLU 29 29 16024 1 . GLU 30 30 16024 1 . ALA 31 31 16024 1 . GLY 32 32 16024 1 . LEU 33 33 16024 1 . ASP 34 34 16024 1 . LEU 35 35 16024 1 . PRO 36 36 16024 1 . TYR 37 37 16024 1 . SER 38 38 16024 1 . CYS 39 39 16024 1 . ARG 40 40 16024 1 . ALA 41 41 16024 1 . GLY 42 42 16024 1 . ALA 43 43 16024 1 . CYS 44 44 16024 1 . SER 45 45 16024 1 . THR 46 46 16024 1 . CYS 47 47 16024 1 . ALA 48 48 16024 1 . GLY 49 49 16024 1 . LYS 50 50 16024 1 . ILE 51 51 16024 1 . THR 52 52 16024 1 . ALA 53 53 16024 1 . GLY 54 54 16024 1 . SER 55 55 16024 1 . VAL 56 56 16024 1 . ASP 57 57 16024 1 . GLN 58 58 16024 1 . SER 59 59 16024 1 . ASP 60 60 16024 1 . GLN 61 61 16024 1 . SER 62 62 16024 1 . PHE 63 63 16024 1 . LEU 64 64 16024 1 . ASP 65 65 16024 1 . ASP 66 66 16024 1 . ASP 67 67 16024 1 . GLN 68 68 16024 1 . ILE 69 69 16024 1 . GLU 70 70 16024 1 . ALA 71 71 16024 1 . GLY 72 72 16024 1 . TYR 73 73 16024 1 . VAL 74 74 16024 1 . LEU 75 75 16024 1 . THR 76 76 16024 1 . CYS 77 77 16024 1 . VAL 78 78 16024 1 . ALA 79 79 16024 1 . TYR 80 80 16024 1 . PRO 81 81 16024 1 . THR 82 82 16024 1 . SER 83 83 16024 1 . ASP 84 84 16024 1 . CYS 85 85 16024 1 . THR 86 86 16024 1 . ILE 87 87 16024 1 . GLU 88 88 16024 1 . THR 89 89 16024 1 . HIS 90 90 16024 1 . LYS 91 91 16024 1 . GLU 92 92 16024 1 . GLU 93 93 16024 1 . ASP 94 94 16024 1 . LEU 95 95 16024 1 . TYR 96 96 16024 1 stop_ save_ save_GA _Entity.Sf_category entity _Entity.Sf_framecode GA _Entity.Entry_ID 16024 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GA _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 GA _Entity.Nonpolymer_comp_label $chem_comp_GA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . GA . 16024 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 16024 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1148 organism . 'Synechocystis sp. PCC 6803' 'Synechocystis sp. PCC 6803' . . Bacteria . Synechocystis 'Synechocystis sp. PCC 6803' . . . . . . . . . . . . . . . . . . . . . 16024 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 16024 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pRSET5A . . . . . . 16024 1 2 2 $GA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16024 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GA _Chem_comp.Entry_ID 16024 _Chem_comp.ID GA _Chem_comp.Provenance . _Chem_comp.Name 'GALLIUM (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GA _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 . _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 GA _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ga _Chem_comp.Formula_weight 69.723 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Fri Feb 15 19:04:02 2008 ; _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 [Ga+3] SMILES ACDLabs 10.04 16024 GA [Ga+3] SMILES CACTVS 3.341 16024 GA [Ga+3] SMILES 'OpenEye OEToolkits' 1.5.0 16024 GA [Ga+3] SMILES_CANONICAL CACTVS 3.341 16024 GA [Ga+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16024 GA InChI=1/Ga/q+3 InChI InChI 1.01 16024 GA 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 gallium 'SYSTEMATIC NAME' ACDLabs 10.04 16024 GA 'gallium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16024 GA 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 GA . GA . . GA . N . 3 . . . . . . . . . . . . . . . . . . . . . 16024 GA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16024 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 GaFd '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16024 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16024 1 stop_ save_ save_sample-2 _Sample.Sf_category sample _Sample.Sf_framecode sample-2 _Sample.Entry_ID 16024 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 99%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 GaFd 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 16024 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16024 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16024 _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' 50 . mM 16024 1 pH 6.5 . pH 16024 1 pressure 1 . atm 16024 1 temperature 293 . K 16024 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16024 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16024 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16024 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 16024 _Software.ID 2 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 16024 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16024 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 16024 _Software.ID 3 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 16024 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16024 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 16024 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16024 _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 DMX . 600 . . . 16024 1 2 spectrometer_2 Bruker DMX . 900 . . . 16024 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 16024 _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 . . . . . . . . . . . . . . . . 16024 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16024 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16024 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16024 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16024 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 16024 _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 H 1 water protons . . . . ppm 4.70 internal direct 1.0 . . . . . . . . . 16024 1 N 15 water protons . . . . ppm 18.50 internal indirect 0.101329118 . . . . . . . . . 16024 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 16024 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16024 1 2 '3D 1H-15N NOESY' . . . 16024 1 3 '3D 1H-15N TOCSY' . . . 16024 1 4 '2D 1H-1H NOESY' . . . 16024 1 5 '2D 1H-1H TOCSY' . . . 16024 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 3.762 0.007 . 1 . . . . 1 ALA HA . 16024 1 2 . 1 1 1 1 ALA HB1 H 1 1.075 0.005 . 1 . . . . 1 ALA QB . 16024 1 3 . 1 1 1 1 ALA HB2 H 1 1.075 0.005 . 1 . . . . 1 ALA QB . 16024 1 4 . 1 1 1 1 ALA HB3 H 1 1.075 0.005 . 1 . . . . 1 ALA QB . 16024 1 5 . 1 1 2 2 SER H H 1 7.966 0.004 . 1 . . . . 2 SER H . 16024 1 6 . 1 1 2 2 SER HA H 1 4.461 0.008 . 1 . . . . 2 SER HA . 16024 1 7 . 1 1 2 2 SER HB2 H 1 3.328 0.015 . 2 . . . . 2 SER HB2 . 16024 1 8 . 1 1 2 2 SER N N 15 113.588 0.021 . 1 . . . . 2 SER N . 16024 1 9 . 1 1 3 3 TYR H H 1 8.236 0.003 . 1 . . . . 3 TYR H . 16024 1 10 . 1 1 3 3 TYR HA H 1 4.838 0.005 . 1 . . . . 3 TYR HA . 16024 1 11 . 1 1 3 3 TYR HB2 H 1 2.056 0.008 . 2 . . . . 3 TYR HB2 . 16024 1 12 . 1 1 3 3 TYR HB3 H 1 3.120 0.006 . 2 . . . . 3 TYR HB3 . 16024 1 13 . 1 1 3 3 TYR HD1 H 1 6.809 0.008 . 3 . . . . 3 TYR QD . 16024 1 14 . 1 1 3 3 TYR HD2 H 1 6.809 0.008 . 3 . . . . 3 TYR QD . 16024 1 15 . 1 1 3 3 TYR HE1 H 1 6.474 0.008 . 3 . . . . 3 TYR QE . 16024 1 16 . 1 1 3 3 TYR HE2 H 1 6.474 0.008 . 3 . . . . 3 TYR QE . 16024 1 17 . 1 1 3 3 TYR N N 15 122.597 0.021 . 1 . . . . 3 TYR N . 16024 1 18 . 1 1 4 4 THR H H 1 9.108 0.006 . 1 . . . . 4 THR H . 16024 1 19 . 1 1 4 4 THR HA H 1 4.642 0.007 . 1 . . . . 4 THR HA . 16024 1 20 . 1 1 4 4 THR HB H 1 3.706 0.001 . 1 . . . . 4 THR HB . 16024 1 21 . 1 1 4 4 THR HG21 H 1 0.956 0.003 . 1 . . . . 4 THR QG2 . 16024 1 22 . 1 1 4 4 THR HG22 H 1 0.956 0.003 . 1 . . . . 4 THR QG2 . 16024 1 23 . 1 1 4 4 THR HG23 H 1 0.956 0.003 . 1 . . . . 4 THR QG2 . 16024 1 24 . 1 1 4 4 THR N N 15 118.947 0.025 . 1 . . . . 4 THR N . 16024 1 25 . 1 1 5 5 VAL H H 1 9.394 0.004 . 1 . . . . 5 VAL H . 16024 1 26 . 1 1 5 5 VAL HA H 1 4.690 0.002 . 1 . . . . 5 VAL HA . 16024 1 27 . 1 1 5 5 VAL HB H 1 1.900 0.008 . 1 . . . . 5 VAL HB . 16024 1 28 . 1 1 5 5 VAL HG11 H 1 0.675 0.011 . 2 . . . . 5 VAL QG1 . 16024 1 29 . 1 1 5 5 VAL HG12 H 1 0.675 0.011 . 2 . . . . 5 VAL QG1 . 16024 1 30 . 1 1 5 5 VAL HG13 H 1 0.675 0.011 . 2 . . . . 5 VAL QG1 . 16024 1 31 . 1 1 5 5 VAL HG21 H 1 0.762 0.009 . 2 . . . . 5 VAL QG2 . 16024 1 32 . 1 1 5 5 VAL HG22 H 1 0.762 0.009 . 2 . . . . 5 VAL QG2 . 16024 1 33 . 1 1 5 5 VAL HG23 H 1 0.762 0.009 . 2 . . . . 5 VAL QG2 . 16024 1 34 . 1 1 5 5 VAL N N 15 131.643 0.027 . 1 . . . . 5 VAL N . 16024 1 35 . 1 1 6 6 LYS H H 1 9.234 0.009 . 1 . . . . 6 LYS H . 16024 1 36 . 1 1 6 6 LYS HA H 1 4.688 0.007 . 1 . . . . 6 LYS HA . 16024 1 37 . 1 1 6 6 LYS HB2 H 1 1.657 0.007 . 2 . . . . 6 LYS HB2 . 16024 1 38 . 1 1 6 6 LYS HB3 H 1 1.804 0.010 . 2 . . . . 6 LYS HB3 . 16024 1 39 . 1 1 6 6 LYS HD2 H 1 1.468 0.002 . 2 . . . . 6 LYS HD2 . 16024 1 40 . 1 1 6 6 LYS HD3 H 1 1.461 0.004 . 2 . . . . 6 LYS HD3 . 16024 1 41 . 1 1 6 6 LYS HE2 H 1 2.654 0.000 . 2 . . . . 6 LYS HE2 . 16024 1 42 . 1 1 6 6 LYS HE3 H 1 2.707 0.001 . 2 . . . . 6 LYS HE3 . 16024 1 43 . 1 1 6 6 LYS HG2 H 1 1.076 0.003 . 2 . . . . 6 LYS HG2 . 16024 1 44 . 1 1 6 6 LYS HG3 H 1 1.241 0.007 . 2 . . . . 6 LYS HG3 . 16024 1 45 . 1 1 6 6 LYS N N 15 129.689 0.109 . 1 . . . . 6 LYS N . 16024 1 46 . 1 1 7 7 LEU H H 1 8.972 0.005 . 1 . . . . 7 LEU H . 16024 1 47 . 1 1 7 7 LEU HA H 1 5.229 0.009 . 1 . . . . 7 LEU HA . 16024 1 48 . 1 1 7 7 LEU HB2 H 1 0.976 0.004 . 2 . . . . 7 LEU HB2 . 16024 1 49 . 1 1 7 7 LEU HB3 H 1 1.729 0.006 . 2 . . . . 7 LEU HB3 . 16024 1 50 . 1 1 7 7 LEU HD11 H 1 0.541 0.004 . 2 . . . . 7 LEU QD1 . 16024 1 51 . 1 1 7 7 LEU HD12 H 1 0.541 0.004 . 2 . . . . 7 LEU QD1 . 16024 1 52 . 1 1 7 7 LEU HD13 H 1 0.541 0.004 . 2 . . . . 7 LEU QD1 . 16024 1 53 . 1 1 7 7 LEU HG H 1 1.480 0.003 . 1 . . . . 7 LEU HG . 16024 1 54 . 1 1 7 7 LEU N N 15 126.944 0.013 . 1 . . . . 7 LEU N . 16024 1 55 . 1 1 8 8 ILE H H 1 9.005 0.007 . 1 . . . . 8 ILE H . 16024 1 56 . 1 1 8 8 ILE HA H 1 4.210 0.002 . 1 . . . . 8 ILE HA . 16024 1 57 . 1 1 8 8 ILE HB H 1 1.836 0.005 . 1 . . . . 8 ILE HB . 16024 1 58 . 1 1 8 8 ILE HD11 H 1 0.661 0.004 . 1 . . . . 8 ILE QD1 . 16024 1 59 . 1 1 8 8 ILE HD12 H 1 0.661 0.004 . 1 . . . . 8 ILE QD1 . 16024 1 60 . 1 1 8 8 ILE HD13 H 1 0.661 0.004 . 1 . . . . 8 ILE QD1 . 16024 1 61 . 1 1 8 8 ILE HG12 H 1 0.971 0.011 . 2 . . . . 8 ILE HG12 . 16024 1 62 . 1 1 8 8 ILE HG13 H 1 1.328 0.008 . 2 . . . . 8 ILE HG13 . 16024 1 63 . 1 1 8 8 ILE HG21 H 1 0.778 0.002 . 1 . . . . 8 ILE QG2 . 16024 1 64 . 1 1 8 8 ILE HG22 H 1 0.778 0.002 . 1 . . . . 8 ILE QG2 . 16024 1 65 . 1 1 8 8 ILE HG23 H 1 0.778 0.002 . 1 . . . . 8 ILE QG2 . 16024 1 66 . 1 1 8 8 ILE N N 15 124.877 0.027 . 1 . . . . 8 ILE N . 16024 1 67 . 1 1 9 9 THR H H 1 8.276 0.007 . 1 . . . . 9 THR H . 16024 1 68 . 1 1 9 9 THR HA H 1 5.495 0.010 . 1 . . . . 9 THR HA . 16024 1 69 . 1 1 9 9 THR HB H 1 4.428 0.003 . 1 . . . . 9 THR HB . 16024 1 70 . 1 1 9 9 THR HG21 H 1 1.201 0.011 . 1 . . . . 9 THR QG2 . 16024 1 71 . 1 1 9 9 THR HG22 H 1 1.201 0.011 . 1 . . . . 9 THR QG2 . 16024 1 72 . 1 1 9 9 THR HG23 H 1 1.201 0.011 . 1 . . . . 9 THR QG2 . 16024 1 73 . 1 1 9 9 THR N N 15 121.966 0.028 . 1 . . . . 9 THR N . 16024 1 74 . 1 1 10 10 PRO HA H 1 4.130 0.013 . 1 . . . . 10 PRO HA . 16024 1 75 . 1 1 10 10 PRO HB2 H 1 1.440 0.000 . 2 . . . . 10 PRO HB2 . 16024 1 76 . 1 1 10 10 PRO HB3 H 1 2.163 0.000 . 2 . . . . 10 PRO HB3 . 16024 1 77 . 1 1 10 10 PRO HD2 H 1 2.915 0.006 . 2 . . . . 10 PRO HD2 . 16024 1 78 . 1 1 10 10 PRO HD3 H 1 3.334 0.003 . 2 . . . . 10 PRO HD3 . 16024 1 79 . 1 1 10 10 PRO HG2 H 1 1.261 0.002 . 2 . . . . 10 PRO HG2 . 16024 1 80 . 1 1 10 10 PRO HG3 H 1 1.578 0.000 . 2 . . . . 10 PRO HG3 . 16024 1 81 . 1 1 11 11 ASP H H 1 7.504 0.004 . 1 . . . . 11 ASP H . 16024 1 82 . 1 1 11 11 ASP HA H 1 4.618 0.005 . 1 . . . . 11 ASP HA . 16024 1 83 . 1 1 11 11 ASP HB2 H 1 2.152 0.001 . 2 . . . . 11 ASP HB2 . 16024 1 84 . 1 1 11 11 ASP HB3 H 1 2.635 0.004 . 2 . . . . 11 ASP HB3 . 16024 1 85 . 1 1 11 11 ASP N N 15 112.588 0.038 . 1 . . . . 11 ASP N . 16024 1 86 . 1 1 12 12 GLY H H 1 7.481 0.002 . 1 . . . . 12 GLY H . 16024 1 87 . 1 1 12 12 GLY HA2 H 1 3.700 0.006 . 2 . . . . 12 GLY HA2 . 16024 1 88 . 1 1 12 12 GLY HA3 H 1 4.358 0.006 . 2 . . . . 12 GLY HA3 . 16024 1 89 . 1 1 12 12 GLY N N 15 108.807 0.015 . 1 . . . . 12 GLY N . 16024 1 90 . 1 1 13 13 GLU H H 1 8.498 0.003 . 1 . . . . 13 GLU H . 16024 1 91 . 1 1 13 13 GLU HA H 1 5.273 0.003 . 1 . . . . 13 GLU HA . 16024 1 92 . 1 1 13 13 GLU HB2 H 1 1.810 0.007 . 2 . . . . 13 GLU HB2 . 16024 1 93 . 1 1 13 13 GLU HB3 H 1 1.835 0.000 . 2 . . . . 13 GLU HB3 . 16024 1 94 . 1 1 13 13 GLU HG2 H 1 1.950 0.007 . 2 . . . . 13 GLU HG2 . 16024 1 95 . 1 1 13 13 GLU HG3 H 1 2.044 0.005 . 2 . . . . 13 GLU HG3 . 16024 1 96 . 1 1 13 13 GLU N N 15 121.572 0.014 . 1 . . . . 13 GLU N . 16024 1 97 . 1 1 14 14 SER H H 1 9.039 0.008 . 1 . . . . 14 SER H . 16024 1 98 . 1 1 14 14 SER HA H 1 4.679 0.003 . 1 . . . . 14 SER HA . 16024 1 99 . 1 1 14 14 SER HB2 H 1 3.479 0.002 . 2 . . . . 14 SER HB2 . 16024 1 100 . 1 1 14 14 SER HB3 H 1 3.702 0.002 . 2 . . . . 14 SER HB3 . 16024 1 101 . 1 1 14 14 SER N N 15 121.129 0.065 . 1 . . . . 14 SER N . 16024 1 102 . 1 1 15 15 SER H H 1 8.579 0.008 . 1 . . . . 15 SER H . 16024 1 103 . 1 1 15 15 SER HA H 1 5.350 0.010 . 1 . . . . 15 SER HA . 16024 1 104 . 1 1 15 15 SER HB2 H 1 3.477 0.012 . 2 . . . . 15 SER HB2 . 16024 1 105 . 1 1 15 15 SER HB3 H 1 3.509 0.007 . 2 . . . . 15 SER HB3 . 16024 1 106 . 1 1 15 15 SER N N 15 119.207 0.007 . 1 . . . . 15 SER N . 16024 1 107 . 1 1 16 16 ILE H H 1 8.962 0.005 . 1 . . . . 16 ILE H . 16024 1 108 . 1 1 16 16 ILE HA H 1 4.671 0.003 . 1 . . . . 16 ILE HA . 16024 1 109 . 1 1 16 16 ILE HB H 1 1.798 0.001 . 1 . . . . 16 ILE HB . 16024 1 110 . 1 1 16 16 ILE HD11 H 1 0.547 0.006 . 1 . . . . 16 ILE QD1 . 16024 1 111 . 1 1 16 16 ILE HD12 H 1 0.547 0.006 . 1 . . . . 16 ILE QD1 . 16024 1 112 . 1 1 16 16 ILE HD13 H 1 0.547 0.006 . 1 . . . . 16 ILE QD1 . 16024 1 113 . 1 1 16 16 ILE HG12 H 1 1.048 0.006 . 2 . . . . 16 ILE HG12 . 16024 1 114 . 1 1 16 16 ILE HG13 H 1 1.170 0.005 . 2 . . . . 16 ILE HG13 . 16024 1 115 . 1 1 16 16 ILE HG21 H 1 0.667 0.006 . 1 . . . . 16 ILE QG2 . 16024 1 116 . 1 1 16 16 ILE HG22 H 1 0.667 0.006 . 1 . . . . 16 ILE QG2 . 16024 1 117 . 1 1 16 16 ILE HG23 H 1 0.667 0.006 . 1 . . . . 16 ILE QG2 . 16024 1 118 . 1 1 16 16 ILE N N 15 120.259 0.009 . 1 . . . . 16 ILE N . 16024 1 119 . 1 1 17 17 GLU H H 1 8.345 0.003 . 1 . . . . 17 GLU H . 16024 1 120 . 1 1 17 17 GLU HA H 1 4.861 0.007 . 1 . . . . 17 GLU HA . 16024 1 121 . 1 1 17 17 GLU HB2 H 1 1.700 0.005 . 2 . . . . 17 GLU HB2 . 16024 1 122 . 1 1 17 17 GLU HB3 H 1 1.706 0.005 . 2 . . . . 17 GLU HB3 . 16024 1 123 . 1 1 17 17 GLU HG2 H 1 1.959 0.006 . 2 . . . . 17 GLU HG2 . 16024 1 124 . 1 1 17 17 GLU HG3 H 1 2.012 0.006 . 2 . . . . 17 GLU HG3 . 16024 1 125 . 1 1 17 17 GLU N N 15 121.744 0.065 . 1 . . . . 17 GLU N . 16024 1 126 . 1 1 18 18 CYS H H 1 9.156 0.004 . 1 . . . . 18 CYS H . 16024 1 127 . 1 1 18 18 CYS HA H 1 4.562 0.004 . 1 . . . . 18 CYS HA . 16024 1 128 . 1 1 18 18 CYS HB2 H 1 1.776 0.005 . 2 . . . . 18 CYS HB2 . 16024 1 129 . 1 1 18 18 CYS HB3 H 1 2.714 0.003 . 2 . . . . 18 CYS HB3 . 16024 1 130 . 1 1 18 18 CYS N N 15 125.733 0.007 . 1 . . . . 18 CYS N . 16024 1 131 . 1 1 19 19 SER H H 1 8.809 0.004 . 1 . . . . 19 SER H . 16024 1 132 . 1 1 19 19 SER HA H 1 4.689 0.010 . 1 . . . . 19 SER HA . 16024 1 133 . 1 1 19 19 SER HB2 H 1 3.887 0.000 . 2 . . . . 19 SER HB2 . 16024 1 134 . 1 1 19 19 SER HB3 H 1 3.950 0.014 . 2 . . . . 19 SER HB3 . 16024 1 135 . 1 1 19 19 SER N N 15 125.060 0.018 . 1 . . . . 19 SER N . 16024 1 136 . 1 1 20 20 ASP H H 1 8.298 0.006 . 1 . . . . 20 ASP H . 16024 1 137 . 1 1 20 20 ASP HA H 1 4.358 0.005 . 1 . . . . 20 ASP HA . 16024 1 138 . 1 1 20 20 ASP HB2 H 1 2.585 0.001 . 2 . . . . 20 ASP HB2 . 16024 1 139 . 1 1 20 20 ASP HB3 H 1 3.179 0.001 . 2 . . . . 20 ASP HB3 . 16024 1 140 . 1 1 20 20 ASP N N 15 119.411 0.012 . 1 . . . . 20 ASP N . 16024 1 141 . 1 1 21 21 ASP H H 1 7.677 0.003 . 1 . . . . 21 ASP H . 16024 1 142 . 1 1 21 21 ASP HA H 1 3.987 0.008 . 1 . . . . 21 ASP HA . 16024 1 143 . 1 1 21 21 ASP HB2 H 1 2.176 0.004 . 2 . . . . 21 ASP HB2 . 16024 1 144 . 1 1 21 21 ASP HB3 H 1 2.735 0.004 . 2 . . . . 21 ASP HB3 . 16024 1 145 . 1 1 21 21 ASP N N 15 116.687 0.006 . 1 . . . . 21 ASP N . 16024 1 146 . 1 1 22 22 THR H H 1 7.798 0.003 . 1 . . . . 22 THR H . 16024 1 147 . 1 1 22 22 THR HA H 1 4.404 0.005 . 1 . . . . 22 THR HA . 16024 1 148 . 1 1 22 22 THR HB H 1 4.122 0.002 . 1 . . . . 22 THR HB . 16024 1 149 . 1 1 22 22 THR HG21 H 1 1.332 0.005 . 1 . . . . 22 THR QG2 . 16024 1 150 . 1 1 22 22 THR HG22 H 1 1.332 0.005 . 1 . . . . 22 THR QG2 . 16024 1 151 . 1 1 22 22 THR HG23 H 1 1.332 0.005 . 1 . . . . 22 THR QG2 . 16024 1 152 . 1 1 22 22 THR N N 15 120.176 0.027 . 1 . . . . 22 THR N . 16024 1 153 . 1 1 23 23 TYR H H 1 8.461 0.005 . 1 . . . . 23 TYR H . 16024 1 154 . 1 1 23 23 TYR HA H 1 4.557 0.008 . 1 . . . . 23 TYR HA . 16024 1 155 . 1 1 23 23 TYR HB2 H 1 2.568 0.004 . 2 . . . . 23 TYR HB2 . 16024 1 156 . 1 1 23 23 TYR HB3 H 1 2.638 0.012 . 2 . . . . 23 TYR HB3 . 16024 1 157 . 1 1 23 23 TYR HD1 H 1 6.200 0.000 . 3 . . . . 23 TYR QD . 16024 1 158 . 1 1 23 23 TYR HD2 H 1 6.200 0.000 . 3 . . . . 23 TYR QD . 16024 1 159 . 1 1 23 23 TYR N N 15 123.891 0.022 . 1 . . . . 23 TYR N . 16024 1 160 . 1 1 24 24 ILE H H 1 9.058 0.004 . 1 . . . . 24 ILE H . 16024 1 161 . 1 1 24 24 ILE HA H 1 3.677 0.001 . 1 . . . . 24 ILE HA . 16024 1 162 . 1 1 24 24 ILE HB H 1 1.732 0.008 . 1 . . . . 24 ILE HB . 16024 1 163 . 1 1 24 24 ILE HD11 H 1 0.580 0.007 . 1 . . . . 24 ILE QD1 . 16024 1 164 . 1 1 24 24 ILE HD12 H 1 0.580 0.007 . 1 . . . . 24 ILE QD1 . 16024 1 165 . 1 1 24 24 ILE HD13 H 1 0.580 0.007 . 1 . . . . 24 ILE QD1 . 16024 1 166 . 1 1 24 24 ILE HG12 H 1 1.104 0.014 . 2 . . . . 24 ILE HG12 . 16024 1 167 . 1 1 24 24 ILE HG13 H 1 1.841 0.000 . 2 . . . . 24 ILE HG13 . 16024 1 168 . 1 1 24 24 ILE HG21 H 1 0.607 0.009 . 1 . . . . 24 ILE QG2 . 16024 1 169 . 1 1 24 24 ILE HG22 H 1 0.607 0.009 . 1 . . . . 24 ILE QG2 . 16024 1 170 . 1 1 24 24 ILE HG23 H 1 0.607 0.009 . 1 . . . . 24 ILE QG2 . 16024 1 171 . 1 1 24 24 ILE N N 15 120.865 0.028 . 1 . . . . 24 ILE N . 16024 1 172 . 1 1 25 25 LEU H H 1 7.142 0.004 . 1 . . . . 25 LEU H . 16024 1 173 . 1 1 25 25 LEU HA H 1 3.719 0.007 . 1 . . . . 25 LEU HA . 16024 1 174 . 1 1 25 25 LEU HB2 H 1 0.796 0.009 . 2 . . . . 25 LEU HB2 . 16024 1 175 . 1 1 25 25 LEU HB3 H 1 1.606 0.014 . 2 . . . . 25 LEU HB3 . 16024 1 176 . 1 1 25 25 LEU HD11 H 1 0.354 0.006 . 2 . . . . 25 LEU QD1 . 16024 1 177 . 1 1 25 25 LEU HD12 H 1 0.354 0.006 . 2 . . . . 25 LEU QD1 . 16024 1 178 . 1 1 25 25 LEU HD13 H 1 0.354 0.006 . 2 . . . . 25 LEU QD1 . 16024 1 179 . 1 1 25 25 LEU HD21 H 1 0.687 0.005 . 2 . . . . 25 LEU QD2 . 16024 1 180 . 1 1 25 25 LEU HD22 H 1 0.687 0.005 . 2 . . . . 25 LEU QD2 . 16024 1 181 . 1 1 25 25 LEU HD23 H 1 0.687 0.005 . 2 . . . . 25 LEU QD2 . 16024 1 182 . 1 1 25 25 LEU HG H 1 1.263 0.004 . 1 . . . . 25 LEU HG . 16024 1 183 . 1 1 25 25 LEU N N 15 114.944 0.024 . 1 . . . . 25 LEU N . 16024 1 184 . 1 1 26 26 ASP H H 1 6.622 0.006 . 1 . . . . 26 ASP H . 16024 1 185 . 1 1 26 26 ASP HA H 1 4.162 0.015 . 1 . . . . 26 ASP HA . 16024 1 186 . 1 1 26 26 ASP HB2 H 1 2.601 0.002 . 2 . . . . 26 ASP HB2 . 16024 1 187 . 1 1 26 26 ASP HB3 H 1 2.812 0.007 . 2 . . . . 26 ASP HB3 . 16024 1 188 . 1 1 26 26 ASP N N 15 116.817 0.014 . 1 . . . . 26 ASP N . 16024 1 189 . 1 1 27 27 ALA H H 1 7.950 0.003 . 1 . . . . 27 ALA H . 16024 1 190 . 1 1 27 27 ALA HA H 1 4.148 0.006 . 1 . . . . 27 ALA HA . 16024 1 191 . 1 1 27 27 ALA HB1 H 1 1.553 0.010 . 1 . . . . 27 ALA QB . 16024 1 192 . 1 1 27 27 ALA HB2 H 1 1.553 0.010 . 1 . . . . 27 ALA QB . 16024 1 193 . 1 1 27 27 ALA HB3 H 1 1.553 0.010 . 1 . . . . 27 ALA QB . 16024 1 194 . 1 1 27 27 ALA N N 15 123.239 0.015 . 1 . . . . 27 ALA N . 16024 1 195 . 1 1 28 28 ALA H H 1 8.590 0.008 . 1 . . . . 28 ALA H . 16024 1 196 . 1 1 28 28 ALA HA H 1 3.822 0.011 . 1 . . . . 28 ALA HA . 16024 1 197 . 1 1 28 28 ALA HB1 H 1 1.345 0.006 . 1 . . . . 28 ALA QB . 16024 1 198 . 1 1 28 28 ALA HB2 H 1 1.345 0.006 . 1 . . . . 28 ALA QB . 16024 1 199 . 1 1 28 28 ALA HB3 H 1 1.345 0.006 . 1 . . . . 28 ALA QB . 16024 1 200 . 1 1 28 28 ALA N N 15 122.781 0.078 . 1 . . . . 28 ALA N . 16024 1 201 . 1 1 29 29 GLU H H 1 8.403 0.011 . 1 . . . . 29 GLU H . 16024 1 202 . 1 1 29 29 GLU HA H 1 4.152 0.005 . 1 . . . . 29 GLU HA . 16024 1 203 . 1 1 29 29 GLU HB2 H 1 2.170 0.002 . 2 . . . . 29 GLU HB2 . 16024 1 204 . 1 1 29 29 GLU HB3 H 1 2.242 0.001 . 2 . . . . 29 GLU HB3 . 16024 1 205 . 1 1 29 29 GLU HG2 H 1 1.934 0.004 . 2 . . . . 29 GLU HG2 . 16024 1 206 . 1 1 29 29 GLU HG3 H 1 2.466 0.002 . 2 . . . . 29 GLU HG3 . 16024 1 207 . 1 1 29 29 GLU N N 15 119.365 0.043 . 1 . . . . 29 GLU N . 16024 1 208 . 1 1 30 30 GLU H H 1 8.079 0.004 . 1 . . . . 30 GLU H . 16024 1 209 . 1 1 30 30 GLU HA H 1 3.970 0.008 . 1 . . . . 30 GLU HA . 16024 1 210 . 1 1 30 30 GLU HB2 H 1 2.067 0.002 . 2 . . . . 30 GLU HB2 . 16024 1 211 . 1 1 30 30 GLU HB3 H 1 2.072 0.001 . 2 . . . . 30 GLU HB3 . 16024 1 212 . 1 1 30 30 GLU HG2 H 1 2.239 0.007 . 2 . . . . 30 GLU HG2 . 16024 1 213 . 1 1 30 30 GLU HG3 H 1 2.341 0.003 . 2 . . . . 30 GLU HG3 . 16024 1 214 . 1 1 30 30 GLU N N 15 122.489 0.022 . 1 . . . . 30 GLU N . 16024 1 215 . 1 1 31 31 ALA H H 1 7.342 0.003 . 1 . . . . 31 ALA H . 16024 1 216 . 1 1 31 31 ALA HA H 1 4.334 0.011 . 1 . . . . 31 ALA HA . 16024 1 217 . 1 1 31 31 ALA HB1 H 1 1.496 0.005 . 1 . . . . 31 ALA QB . 16024 1 218 . 1 1 31 31 ALA HB2 H 1 1.496 0.005 . 1 . . . . 31 ALA QB . 16024 1 219 . 1 1 31 31 ALA HB3 H 1 1.496 0.005 . 1 . . . . 31 ALA QB . 16024 1 220 . 1 1 31 31 ALA N N 15 119.296 0.032 . 1 . . . . 31 ALA N . 16024 1 221 . 1 1 32 32 GLY H H 1 7.782 0.004 . 1 . . . . 32 GLY H . 16024 1 222 . 1 1 32 32 GLY HA2 H 1 3.674 0.008 . 2 . . . . 32 GLY HA2 . 16024 1 223 . 1 1 32 32 GLY HA3 H 1 4.119 0.012 . 2 . . . . 32 GLY HA3 . 16024 1 224 . 1 1 32 32 GLY N N 15 106.642 0.032 . 1 . . . . 32 GLY N . 16024 1 225 . 1 1 33 33 LEU H H 1 7.988 0.002 . 1 . . . . 33 LEU H . 16024 1 226 . 1 1 33 33 LEU HA H 1 4.313 0.003 . 1 . . . . 33 LEU HA . 16024 1 227 . 1 1 33 33 LEU HB2 H 1 1.175 0.003 . 2 . . . . 33 LEU HB2 . 16024 1 228 . 1 1 33 33 LEU HB3 H 1 1.427 0.011 . 2 . . . . 33 LEU HB3 . 16024 1 229 . 1 1 33 33 LEU HD11 H 1 0.711 0.003 . 2 . . . . 33 LEU QD1 . 16024 1 230 . 1 1 33 33 LEU HD12 H 1 0.711 0.003 . 2 . . . . 33 LEU QD1 . 16024 1 231 . 1 1 33 33 LEU HD13 H 1 0.711 0.003 . 2 . . . . 33 LEU QD1 . 16024 1 232 . 1 1 33 33 LEU HD21 H 1 0.739 0.001 . 2 . . . . 33 LEU QD2 . 16024 1 233 . 1 1 33 33 LEU HD22 H 1 0.739 0.001 . 2 . . . . 33 LEU QD2 . 16024 1 234 . 1 1 33 33 LEU HD23 H 1 0.739 0.001 . 2 . . . . 33 LEU QD2 . 16024 1 235 . 1 1 33 33 LEU HG H 1 1.492 0.002 . 1 . . . . 33 LEU HG . 16024 1 236 . 1 1 33 33 LEU N N 15 121.565 0.015 . 1 . . . . 33 LEU N . 16024 1 237 . 1 1 34 34 ASP H H 1 8.446 0.005 . 1 . . . . 34 ASP H . 16024 1 238 . 1 1 34 34 ASP HA H 1 4.797 0.012 . 1 . . . . 34 ASP HA . 16024 1 239 . 1 1 34 34 ASP HB2 H 1 2.418 0.005 . 2 . . . . 34 ASP HB2 . 16024 1 240 . 1 1 34 34 ASP HB3 H 1 2.642 0.003 . 2 . . . . 34 ASP HB3 . 16024 1 241 . 1 1 34 34 ASP N N 15 122.453 0.009 . 1 . . . . 34 ASP N . 16024 1 242 . 1 1 35 35 LEU H H 1 7.930 0.005 . 1 . . . . 35 LEU H . 16024 1 243 . 1 1 35 35 LEU HA H 1 4.516 0.007 . 1 . . . . 35 LEU HA . 16024 1 244 . 1 1 35 35 LEU HB2 H 1 1.316 0.003 . 2 . . . . 35 LEU HB2 . 16024 1 245 . 1 1 35 35 LEU HB3 H 1 1.844 0.004 . 2 . . . . 35 LEU HB3 . 16024 1 246 . 1 1 35 35 LEU HD11 H 1 0.688 0.003 . 2 . . . . 35 LEU QD1 . 16024 1 247 . 1 1 35 35 LEU HD12 H 1 0.688 0.003 . 2 . . . . 35 LEU QD1 . 16024 1 248 . 1 1 35 35 LEU HD13 H 1 0.688 0.003 . 2 . . . . 35 LEU QD1 . 16024 1 249 . 1 1 35 35 LEU HD21 H 1 0.870 0.006 . 2 . . . . 35 LEU QD2 . 16024 1 250 . 1 1 35 35 LEU HD22 H 1 0.870 0.006 . 2 . . . . 35 LEU QD2 . 16024 1 251 . 1 1 35 35 LEU HD23 H 1 0.870 0.006 . 2 . . . . 35 LEU QD2 . 16024 1 252 . 1 1 35 35 LEU HG H 1 1.488 0.003 . 1 . . . . 35 LEU HG . 16024 1 253 . 1 1 35 35 LEU N N 15 124.239 0.022 . 1 . . . . 35 LEU N . 16024 1 254 . 1 1 36 36 PRO HA H 1 4.226 0.006 . 1 . . . . 36 PRO HA . 16024 1 255 . 1 1 36 36 PRO HB2 H 1 1.610 0.010 . 2 . . . . 36 PRO HB2 . 16024 1 256 . 1 1 36 36 PRO HB3 H 1 1.885 0.001 . 2 . . . . 36 PRO HB3 . 16024 1 257 . 1 1 36 36 PRO HD2 H 1 2.767 0.009 . 2 . . . . 36 PRO HD2 . 16024 1 258 . 1 1 36 36 PRO HD3 H 1 2.985 0.001 . 2 . . . . 36 PRO HD3 . 16024 1 259 . 1 1 36 36 PRO HG2 H 1 1.435 0.002 . 2 . . . . 36 PRO HG2 . 16024 1 260 . 1 1 36 36 PRO HG3 H 1 1.700 0.009 . 2 . . . . 36 PRO HG3 . 16024 1 261 . 1 1 37 37 TYR H H 1 7.495 0.004 . 1 . . . . 37 TYR H . 16024 1 262 . 1 1 37 37 TYR HA H 1 4.173 0.009 . 1 . . . . 37 TYR HA . 16024 1 263 . 1 1 37 37 TYR HB2 H 1 2.606 0.010 . 2 . . . . 37 TYR HB2 . 16024 1 264 . 1 1 37 37 TYR HB3 H 1 3.070 0.009 . 2 . . . . 37 TYR HB3 . 16024 1 265 . 1 1 37 37 TYR HD1 H 1 6.837 0.006 . 3 . . . . 37 TYR QD . 16024 1 266 . 1 1 37 37 TYR HD2 H 1 6.837 0.006 . 3 . . . . 37 TYR QD . 16024 1 267 . 1 1 37 37 TYR HE1 H 1 6.811 0.014 . 3 . . . . 37 TYR QE . 16024 1 268 . 1 1 37 37 TYR HE2 H 1 6.811 0.014 . 3 . . . . 37 TYR QE . 16024 1 269 . 1 1 37 37 TYR N N 15 111.460 0.023 . 1 . . . . 37 TYR N . 16024 1 270 . 1 1 38 38 SER H H 1 8.580 0.005 . 1 . . . . 38 SER H . 16024 1 271 . 1 1 38 38 SER HA H 1 4.162 0.004 . 1 . . . . 38 SER HA . 16024 1 272 . 1 1 38 38 SER HB2 H 1 3.672 0.002 . 2 . . . . 38 SER HB2 . 16024 1 273 . 1 1 38 38 SER HB3 H 1 3.701 0.015 . 2 . . . . 38 SER HB3 . 16024 1 274 . 1 1 38 38 SER N N 15 115.523 0.024 . 1 . . . . 38 SER N . 16024 1 275 . 1 1 39 39 CYS H H 1 7.523 0.006 . 1 . . . . 39 CYS H . 16024 1 276 . 1 1 39 39 CYS HA H 1 4.321 0.012 . 1 . . . . 39 CYS HA . 16024 1 277 . 1 1 39 39 CYS HB2 H 1 2.975 0.012 . 2 . . . . 39 CYS HB2 . 16024 1 278 . 1 1 39 39 CYS HB3 H 1 3.127 0.002 . 2 . . . . 39 CYS HB3 . 16024 1 279 . 1 1 39 39 CYS N N 15 125.866 0.022 . 1 . . . . 39 CYS N . 16024 1 280 . 1 1 40 40 ARG H H 1 9.841 0.006 . 1 . . . . 40 ARG H . 16024 1 281 . 1 1 40 40 ARG HA H 1 4.086 0.006 . 1 . . . . 40 ARG HA . 16024 1 282 . 1 1 40 40 ARG HB2 H 1 1.362 0.007 . 2 . . . . 40 ARG HB2 . 16024 1 283 . 1 1 40 40 ARG HB3 H 1 2.228 0.004 . 2 . . . . 40 ARG HB3 . 16024 1 284 . 1 1 40 40 ARG HD2 H 1 2.515 0.000 . 2 . . . . 40 ARG HD2 . 16024 1 285 . 1 1 40 40 ARG HD3 H 1 2.722 0.012 . 2 . . . . 40 ARG HD3 . 16024 1 286 . 1 1 40 40 ARG HE H 1 7.043 0.004 . 1 . . . . 40 ARG HE . 16024 1 287 . 1 1 40 40 ARG HG2 H 1 1.221 0.011 . 2 . . . . 40 ARG HG2 . 16024 1 288 . 1 1 40 40 ARG HG3 H 1 1.267 0.002 . 2 . . . . 40 ARG HG3 . 16024 1 289 . 1 1 40 40 ARG N N 15 127.385 0.023 . 1 . . . . 40 ARG N . 16024 1 290 . 1 1 40 40 ARG NE N 15 107.001 0.029 . 1 . . . . 40 ARG NE . 16024 1 291 . 1 1 41 41 ALA H H 1 9.659 0.004 . 1 . . . . 41 ALA H . 16024 1 292 . 1 1 41 41 ALA HA H 1 4.539 0.004 . 1 . . . . 41 ALA HA . 16024 1 293 . 1 1 41 41 ALA HB1 H 1 1.217 0.005 . 1 . . . . 41 ALA QB . 16024 1 294 . 1 1 41 41 ALA HB2 H 1 1.217 0.005 . 1 . . . . 41 ALA QB . 16024 1 295 . 1 1 41 41 ALA HB3 H 1 1.217 0.005 . 1 . . . . 41 ALA QB . 16024 1 296 . 1 1 41 41 ALA N N 15 125.466 0.022 . 1 . . . . 41 ALA N . 16024 1 297 . 1 1 42 42 GLY H H 1 7.800 0.007 . 1 . . . . 42 GLY H . 16024 1 298 . 1 1 42 42 GLY HA2 H 1 3.750 0.007 . 2 . . . . 42 GLY HA2 . 16024 1 299 . 1 1 42 42 GLY HA3 H 1 3.924 0.006 . 2 . . . . 42 GLY HA3 . 16024 1 300 . 1 1 42 42 GLY N N 15 114.096 0.023 . 1 . . . . 42 GLY N . 16024 1 301 . 1 1 43 43 ALA H H 1 6.678 0.005 . 1 . . . . 43 ALA H . 16024 1 302 . 1 1 43 43 ALA HA H 1 4.678 0.009 . 1 . . . . 43 ALA HA . 16024 1 303 . 1 1 43 43 ALA HB1 H 1 1.214 0.004 . 1 . . . . 43 ALA QB . 16024 1 304 . 1 1 43 43 ALA HB2 H 1 1.214 0.004 . 1 . . . . 43 ALA QB . 16024 1 305 . 1 1 43 43 ALA HB3 H 1 1.214 0.004 . 1 . . . . 43 ALA QB . 16024 1 306 . 1 1 43 43 ALA N N 15 124.639 0.007 . 1 . . . . 43 ALA N . 16024 1 307 . 1 1 44 44 CYS H H 1 7.727 0.002 . 1 . . . . 44 CYS H . 16024 1 308 . 1 1 44 44 CYS HA H 1 3.855 0.003 . 1 . . . . 44 CYS HA . 16024 1 309 . 1 1 44 44 CYS HB2 H 1 2.839 0.007 . 2 . . . . 44 CYS HB2 . 16024 1 310 . 1 1 44 44 CYS HB3 H 1 2.917 0.008 . 2 . . . . 44 CYS HB3 . 16024 1 311 . 1 1 44 44 CYS N N 15 127.156 0.012 . 1 . . . . 44 CYS N . 16024 1 312 . 1 1 45 45 SER H H 1 6.954 0.005 . 1 . . . . 45 SER H . 16024 1 313 . 1 1 45 45 SER HA H 1 4.231 0.009 . 1 . . . . 45 SER HA . 16024 1 314 . 1 1 45 45 SER HB2 H 1 3.257 0.000 . 2 . . . . 45 SER HB2 . 16024 1 315 . 1 1 45 45 SER HB3 H 1 3.254 0.003 . 2 . . . . 45 SER HB3 . 16024 1 316 . 1 1 45 45 SER N N 15 103.429 0.008 . 1 . . . . 45 SER N . 16024 1 317 . 1 1 46 46 THR H H 1 9.309 0.003 . 1 . . . . 46 THR H . 16024 1 318 . 1 1 46 46 THR HA H 1 3.922 0.003 . 1 . . . . 46 THR HA . 16024 1 319 . 1 1 46 46 THR HB H 1 3.607 0.009 . 1 . . . . 46 THR HB . 16024 1 320 . 1 1 46 46 THR HG21 H 1 0.809 0.005 . 1 . . . . 46 THR QG2 . 16024 1 321 . 1 1 46 46 THR HG22 H 1 0.809 0.005 . 1 . . . . 46 THR QG2 . 16024 1 322 . 1 1 46 46 THR HG23 H 1 0.809 0.005 . 1 . . . . 46 THR QG2 . 16024 1 323 . 1 1 46 46 THR N N 15 123.915 0.009 . 1 . . . . 46 THR N . 16024 1 324 . 1 1 47 47 CYS H H 1 7.046 0.007 . 1 . . . . 47 CYS H . 16024 1 325 . 1 1 47 47 CYS HA H 1 4.824 0.008 . 1 . . . . 47 CYS HA . 16024 1 326 . 1 1 47 47 CYS HB2 H 1 2.692 0.005 . 2 . . . . 47 CYS HB2 . 16024 1 327 . 1 1 47 47 CYS HB3 H 1 3.424 0.016 . 2 . . . . 47 CYS HB3 . 16024 1 328 . 1 1 47 47 CYS N N 15 114.207 0.007 . 1 . . . . 47 CYS N . 16024 1 329 . 1 1 48 48 ALA H H 1 7.278 0.006 . 1 . . . . 48 ALA H . 16024 1 330 . 1 1 48 48 ALA HA H 1 4.779 0.009 . 1 . . . . 48 ALA HA . 16024 1 331 . 1 1 48 48 ALA HB1 H 1 1.130 0.011 . 1 . . . . 48 ALA QB . 16024 1 332 . 1 1 48 48 ALA HB2 H 1 1.130 0.011 . 1 . . . . 48 ALA QB . 16024 1 333 . 1 1 48 48 ALA HB3 H 1 1.130 0.011 . 1 . . . . 48 ALA QB . 16024 1 334 . 1 1 48 48 ALA N N 15 127.272 0.028 . 1 . . . . 48 ALA N . 16024 1 335 . 1 1 49 49 GLY H H 1 9.697 0.005 . 1 . . . . 49 GLY H . 16024 1 336 . 1 1 49 49 GLY HA2 H 1 3.208 0.004 . 2 . . . . 49 GLY HA2 . 16024 1 337 . 1 1 49 49 GLY HA3 H 1 4.733 0.018 . 2 . . . . 49 GLY HA3 . 16024 1 338 . 1 1 49 49 GLY N N 15 112.445 0.009 . 1 . . . . 49 GLY N . 16024 1 339 . 1 1 50 50 LYS H H 1 9.381 0.004 . 1 . . . . 50 LYS H . 16024 1 340 . 1 1 50 50 LYS HA H 1 4.740 0.004 . 1 . . . . 50 LYS HA . 16024 1 341 . 1 1 50 50 LYS HB2 H 1 1.564 0.004 . 2 . . . . 50 LYS HB2 . 16024 1 342 . 1 1 50 50 LYS HB3 H 1 1.566 0.006 . 2 . . . . 50 LYS HB3 . 16024 1 343 . 1 1 50 50 LYS HD2 H 1 1.195 0.000 . 2 . . . . 50 LYS HD2 . 16024 1 344 . 1 1 50 50 LYS HD3 H 1 1.200 0.004 . 2 . . . . 50 LYS HD3 . 16024 1 345 . 1 1 50 50 LYS HE2 H 1 2.450 0.000 . 2 . . . . 50 LYS HE2 . 16024 1 346 . 1 1 50 50 LYS HE3 H 1 2.521 0.000 . 2 . . . . 50 LYS HE3 . 16024 1 347 . 1 1 50 50 LYS HG2 H 1 0.352 0.002 . 2 . . . . 50 LYS HG2 . 16024 1 348 . 1 1 50 50 LYS HG3 H 1 0.695 0.004 . 2 . . . . 50 LYS HG3 . 16024 1 349 . 1 1 50 50 LYS N N 15 122.147 0.021 . 1 . . . . 50 LYS N . 16024 1 350 . 1 1 51 51 ILE H H 1 9.575 0.004 . 1 . . . . 51 ILE H . 16024 1 351 . 1 1 51 51 ILE HA H 1 4.512 0.006 . 1 . . . . 51 ILE HA . 16024 1 352 . 1 1 51 51 ILE HB H 1 1.370 0.005 . 1 . . . . 51 ILE HB . 16024 1 353 . 1 1 51 51 ILE HD11 H 1 0.504 0.006 . 1 . . . . 51 ILE QD1 . 16024 1 354 . 1 1 51 51 ILE HD12 H 1 0.504 0.006 . 1 . . . . 51 ILE QD1 . 16024 1 355 . 1 1 51 51 ILE HD13 H 1 0.504 0.006 . 1 . . . . 51 ILE QD1 . 16024 1 356 . 1 1 51 51 ILE HG12 H 1 0.598 0.002 . 2 . . . . 51 ILE HG12 . 16024 1 357 . 1 1 51 51 ILE HG13 H 1 1.585 0.003 . 2 . . . . 51 ILE HG13 . 16024 1 358 . 1 1 51 51 ILE HG21 H 1 0.696 0.006 . 1 . . . . 51 ILE QG2 . 16024 1 359 . 1 1 51 51 ILE HG22 H 1 0.696 0.006 . 1 . . . . 51 ILE QG2 . 16024 1 360 . 1 1 51 51 ILE HG23 H 1 0.696 0.006 . 1 . . . . 51 ILE QG2 . 16024 1 361 . 1 1 51 51 ILE N N 15 129.156 0.015 . 1 . . . . 51 ILE N . 16024 1 362 . 1 1 52 52 THR H H 1 8.584 0.004 . 1 . . . . 52 THR H . 16024 1 363 . 1 1 52 52 THR HA H 1 4.335 0.004 . 1 . . . . 52 THR HA . 16024 1 364 . 1 1 52 52 THR HB H 1 4.179 0.004 . 1 . . . . 52 THR HB . 16024 1 365 . 1 1 52 52 THR HG21 H 1 0.855 0.007 . 1 . . . . 52 THR QG2 . 16024 1 366 . 1 1 52 52 THR HG22 H 1 0.855 0.007 . 1 . . . . 52 THR QG2 . 16024 1 367 . 1 1 52 52 THR HG23 H 1 0.855 0.007 . 1 . . . . 52 THR QG2 . 16024 1 368 . 1 1 52 52 THR N N 15 118.396 0.029 . 1 . . . . 52 THR N . 16024 1 369 . 1 1 53 53 ALA H H 1 7.557 0.006 . 1 . . . . 53 ALA H . 16024 1 370 . 1 1 53 53 ALA HA H 1 4.364 0.008 . 1 . . . . 53 ALA HA . 16024 1 371 . 1 1 53 53 ALA HB1 H 1 1.265 0.002 . 1 . . . . 53 ALA QB . 16024 1 372 . 1 1 53 53 ALA HB2 H 1 1.265 0.002 . 1 . . . . 53 ALA QB . 16024 1 373 . 1 1 53 53 ALA HB3 H 1 1.265 0.002 . 1 . . . . 53 ALA QB . 16024 1 374 . 1 1 53 53 ALA N N 15 124.335 0.008 . 1 . . . . 53 ALA N . 16024 1 375 . 1 1 54 54 GLY H H 1 8.455 0.002 . 1 . . . . 54 GLY H . 16024 1 376 . 1 1 54 54 GLY HA2 H 1 3.552 0.001 . 2 . . . . 54 GLY HA2 . 16024 1 377 . 1 1 54 54 GLY HA3 H 1 4.375 0.006 . 2 . . . . 54 GLY HA3 . 16024 1 378 . 1 1 54 54 GLY N N 15 108.287 0.022 . 1 . . . . 54 GLY N . 16024 1 379 . 1 1 55 55 SER H H 1 7.610 0.002 . 1 . . . . 55 SER H . 16024 1 380 . 1 1 55 55 SER HA H 1 4.588 0.006 . 1 . . . . 55 SER HA . 16024 1 381 . 1 1 55 55 SER HB2 H 1 3.396 0.010 . 2 . . . . 55 SER HB2 . 16024 1 382 . 1 1 55 55 SER HB3 H 1 3.525 0.000 . 2 . . . . 55 SER HB3 . 16024 1 383 . 1 1 55 55 SER N N 15 111.848 0.008 . 1 . . . . 55 SER N . 16024 1 384 . 1 1 56 56 VAL H H 1 8.217 0.007 . 1 . . . . 56 VAL H . 16024 1 385 . 1 1 56 56 VAL HA H 1 4.948 0.005 . 1 . . . . 56 VAL HA . 16024 1 386 . 1 1 56 56 VAL HB H 1 1.832 0.004 . 1 . . . . 56 VAL HB . 16024 1 387 . 1 1 56 56 VAL HG11 H 1 0.543 0.014 . 2 . . . . 56 VAL QG1 . 16024 1 388 . 1 1 56 56 VAL HG12 H 1 0.543 0.014 . 2 . . . . 56 VAL QG1 . 16024 1 389 . 1 1 56 56 VAL HG13 H 1 0.543 0.014 . 2 . . . . 56 VAL QG1 . 16024 1 390 . 1 1 56 56 VAL HG21 H 1 0.613 0.005 . 2 . . . . 56 VAL QG2 . 16024 1 391 . 1 1 56 56 VAL HG22 H 1 0.613 0.005 . 2 . . . . 56 VAL QG2 . 16024 1 392 . 1 1 56 56 VAL HG23 H 1 0.613 0.005 . 2 . . . . 56 VAL QG2 . 16024 1 393 . 1 1 56 56 VAL N N 15 110.130 0.048 . 1 . . . . 56 VAL N . 16024 1 394 . 1 1 57 57 ASP H H 1 9.468 0.006 . 1 . . . . 57 ASP H . 16024 1 395 . 1 1 57 57 ASP HA H 1 4.862 0.003 . 1 . . . . 57 ASP HA . 16024 1 396 . 1 1 57 57 ASP HB2 H 1 2.540 0.005 . 2 . . . . 57 ASP HB2 . 16024 1 397 . 1 1 57 57 ASP HB3 H 1 2.902 0.002 . 2 . . . . 57 ASP HB3 . 16024 1 398 . 1 1 57 57 ASP N N 15 120.485 0.011 . 1 . . . . 57 ASP N . 16024 1 399 . 1 1 58 58 GLN H H 1 9.135 0.003 . 1 . . . . 58 GLN H . 16024 1 400 . 1 1 58 58 GLN HA H 1 5.464 0.006 . 1 . . . . 58 GLN HA . 16024 1 401 . 1 1 58 58 GLN HB2 H 1 1.205 0.001 . 2 . . . . 58 GLN HB2 . 16024 1 402 . 1 1 58 58 GLN HB3 H 1 2.245 0.003 . 2 . . . . 58 GLN HB3 . 16024 1 403 . 1 1 58 58 GLN HE21 H 1 6.709 0.004 . 2 . . . . 58 GLN HE21 . 16024 1 404 . 1 1 58 58 GLN HE22 H 1 7.012 0.003 . 2 . . . . 58 GLN HE22 . 16024 1 405 . 1 1 58 58 GLN HG2 H 1 2.100 0.006 . 2 . . . . 58 GLN HG2 . 16024 1 406 . 1 1 58 58 GLN HG3 H 1 2.284 0.004 . 2 . . . . 58 GLN HG3 . 16024 1 407 . 1 1 58 58 GLN N N 15 123.975 0.029 . 1 . . . . 58 GLN N . 16024 1 408 . 1 1 58 58 GLN NE2 N 15 107.758 0.023 . 1 . . . . 58 GLN NE2 . 16024 1 409 . 1 1 59 59 SER H H 1 8.277 0.003 . 1 . . . . 59 SER H . 16024 1 410 . 1 1 59 59 SER HA H 1 4.087 0.008 . 1 . . . . 59 SER HA . 16024 1 411 . 1 1 59 59 SER HB2 H 1 3.920 0.000 . 2 . . . . 59 SER HB2 . 16024 1 412 . 1 1 59 59 SER HB3 H 1 3.952 0.014 . 2 . . . . 59 SER HB3 . 16024 1 413 . 1 1 59 59 SER N N 15 117.507 0.018 . 1 . . . . 59 SER N . 16024 1 414 . 1 1 60 60 ASP H H 1 8.677 0.004 . 1 . . . . 60 ASP H . 16024 1 415 . 1 1 60 60 ASP HA H 1 4.619 0.005 . 1 . . . . 60 ASP HA . 16024 1 416 . 1 1 60 60 ASP HB2 H 1 2.465 0.005 . 2 . . . . 60 ASP HB2 . 16024 1 417 . 1 1 60 60 ASP HB3 H 1 2.761 0.002 . 2 . . . . 60 ASP HB3 . 16024 1 418 . 1 1 60 60 ASP N N 15 119.047 0.015 . 1 . . . . 60 ASP N . 16024 1 419 . 1 1 61 61 GLN H H 1 8.389 0.004 . 1 . . . . 61 GLN H . 16024 1 420 . 1 1 61 61 GLN HA H 1 4.257 0.001 . 1 . . . . 61 GLN HA . 16024 1 421 . 1 1 61 61 GLN HB2 H 1 3.036 0.002 . 2 . . . . 61 GLN HB2 . 16024 1 422 . 1 1 61 61 GLN HB3 H 1 3.039 0.002 . 2 . . . . 61 GLN HB3 . 16024 1 423 . 1 1 61 61 GLN HE21 H 1 6.791 0.003 . 2 . . . . 61 GLN HE21 . 16024 1 424 . 1 1 61 61 GLN HE22 H 1 7.316 0.005 . 2 . . . . 61 GLN HE22 . 16024 1 425 . 1 1 61 61 GLN HG2 H 1 2.713 0.006 . 2 . . . . 61 GLN HG2 . 16024 1 426 . 1 1 61 61 GLN HG3 H 1 2.722 0.001 . 2 . . . . 61 GLN HG3 . 16024 1 427 . 1 1 61 61 GLN N N 15 122.717 0.036 . 1 . . . . 61 GLN N . 16024 1 428 . 1 1 61 61 GLN NE2 N 15 110.670 0.023 . 1 . . . . 61 GLN NE2 . 16024 1 429 . 1 1 62 62 SER H H 1 8.975 0.003 . 1 . . . . 62 SER H . 16024 1 430 . 1 1 62 62 SER HB2 H 1 3.562 0.004 . 2 . . . . 62 SER HB2 . 16024 1 431 . 1 1 62 62 SER HB3 H 1 3.822 0.011 . 2 . . . . 62 SER HB3 . 16024 1 432 . 1 1 62 62 SER N N 15 114.921 0.011 . 1 . . . . 62 SER N . 16024 1 433 . 1 1 63 63 PHE H H 1 7.580 0.003 . 1 . . . . 63 PHE H . 16024 1 434 . 1 1 63 63 PHE HA H 1 4.249 0.004 . 1 . . . . 63 PHE HA . 16024 1 435 . 1 1 63 63 PHE HB2 H 1 2.673 0.003 . 2 . . . . 63 PHE HB2 . 16024 1 436 . 1 1 63 63 PHE HB3 H 1 2.761 0.010 . 2 . . . . 63 PHE HB3 . 16024 1 437 . 1 1 63 63 PHE HD1 H 1 6.731 0.004 . 3 . . . . 63 PHE QD . 16024 1 438 . 1 1 63 63 PHE HD2 H 1 6.731 0.004 . 3 . . . . 63 PHE QD . 16024 1 439 . 1 1 63 63 PHE HE1 H 1 7.155 0.000 . 3 . . . . 63 PHE QE . 16024 1 440 . 1 1 63 63 PHE HE2 H 1 7.155 0.000 . 3 . . . . 63 PHE QE . 16024 1 441 . 1 1 63 63 PHE HZ H 1 7.047 0.001 . 1 . . . . 63 PHE HZ . 16024 1 442 . 1 1 63 63 PHE N N 15 123.208 0.029 . 1 . . . . 63 PHE N . 16024 1 443 . 1 1 64 64 LEU H H 1 10.338 0.005 . 1 . . . . 64 LEU H . 16024 1 444 . 1 1 64 64 LEU HA H 1 4.194 0.005 . 1 . . . . 64 LEU HA . 16024 1 445 . 1 1 64 64 LEU HB2 H 1 1.173 0.006 . 2 . . . . 64 LEU HB2 . 16024 1 446 . 1 1 64 64 LEU HB3 H 1 1.549 0.006 . 2 . . . . 64 LEU HB3 . 16024 1 447 . 1 1 64 64 LEU HD11 H 1 0.535 0.004 . 2 . . . . 64 LEU QD1 . 16024 1 448 . 1 1 64 64 LEU HD12 H 1 0.535 0.004 . 2 . . . . 64 LEU QD1 . 16024 1 449 . 1 1 64 64 LEU HD13 H 1 0.535 0.004 . 2 . . . . 64 LEU QD1 . 16024 1 450 . 1 1 64 64 LEU HD21 H 1 0.607 0.008 . 2 . . . . 64 LEU QD2 . 16024 1 451 . 1 1 64 64 LEU HD22 H 1 0.607 0.008 . 2 . . . . 64 LEU QD2 . 16024 1 452 . 1 1 64 64 LEU HD23 H 1 0.607 0.008 . 2 . . . . 64 LEU QD2 . 16024 1 453 . 1 1 64 64 LEU HG H 1 1.642 0.009 . 1 . . . . 64 LEU HG . 16024 1 454 . 1 1 64 64 LEU N N 15 121.289 0.057 . 1 . . . . 64 LEU N . 16024 1 455 . 1 1 65 65 ASP H H 1 8.601 0.006 . 1 . . . . 65 ASP H . 16024 1 456 . 1 1 65 65 ASP HA H 1 4.478 0.003 . 1 . . . . 65 ASP HA . 16024 1 457 . 1 1 65 65 ASP HB2 H 1 2.455 0.002 . 2 . . . . 65 ASP HB2 . 16024 1 458 . 1 1 65 65 ASP HB3 H 1 2.989 0.004 . 2 . . . . 65 ASP HB3 . 16024 1 459 . 1 1 65 65 ASP N N 15 122.687 0.070 . 1 . . . . 65 ASP N . 16024 1 460 . 1 1 66 66 ASP H H 1 8.243 0.002 . 1 . . . . 66 ASP H . 16024 1 461 . 1 1 66 66 ASP HA H 1 4.166 0.005 . 1 . . . . 66 ASP HA . 16024 1 462 . 1 1 66 66 ASP HB2 H 1 2.430 0.008 . 2 . . . . 66 ASP HB2 . 16024 1 463 . 1 1 66 66 ASP HB3 H 1 2.574 0.009 . 2 . . . . 66 ASP HB3 . 16024 1 464 . 1 1 66 66 ASP N N 15 116.647 0.020 . 1 . . . . 66 ASP N . 16024 1 465 . 1 1 67 67 ASP H H 1 8.053 0.004 . 1 . . . . 67 ASP H . 16024 1 466 . 1 1 67 67 ASP HA H 1 4.278 0.010 . 1 . . . . 67 ASP HA . 16024 1 467 . 1 1 67 67 ASP HB2 H 1 2.497 0.014 . 2 . . . . 67 ASP HB2 . 16024 1 468 . 1 1 67 67 ASP HB3 H 1 2.682 0.006 . 2 . . . . 67 ASP HB3 . 16024 1 469 . 1 1 67 67 ASP N N 15 121.176 0.013 . 1 . . . . 67 ASP N . 16024 1 470 . 1 1 68 68 GLN H H 1 8.598 0.006 . 1 . . . . 68 GLN H . 16024 1 471 . 1 1 68 68 GLN HA H 1 4.125 0.000 . 1 . . . . 68 GLN HA . 16024 1 472 . 1 1 68 68 GLN HB2 H 1 2.374 0.016 . 2 . . . . 68 GLN HB2 . 16024 1 473 . 1 1 68 68 GLN HB3 H 1 2.352 0.005 . 2 . . . . 68 GLN HB3 . 16024 1 474 . 1 1 68 68 GLN HE21 H 1 6.325 0.003 . 2 . . . . 68 GLN HE21 . 16024 1 475 . 1 1 68 68 GLN HE22 H 1 7.292 0.006 . 2 . . . . 68 GLN HE22 . 16024 1 476 . 1 1 68 68 GLN HG2 H 1 2.037 0.006 . 2 . . . . 68 GLN HG2 . 16024 1 477 . 1 1 68 68 GLN HG3 H 1 2.607 0.012 . 2 . . . . 68 GLN HG3 . 16024 1 478 . 1 1 68 68 GLN N N 15 123.076 0.152 . 1 . . . . 68 GLN N . 16024 1 479 . 1 1 68 68 GLN NE2 N 15 110.764 0.020 . 1 . . . . 68 GLN NE2 . 16024 1 480 . 1 1 69 69 ILE H H 1 8.301 0.004 . 1 . . . . 69 ILE H . 16024 1 481 . 1 1 69 69 ILE HA H 1 3.848 0.014 . 1 . . . . 69 ILE HA . 16024 1 482 . 1 1 69 69 ILE HB H 1 1.880 0.003 . 1 . . . . 69 ILE HB . 16024 1 483 . 1 1 69 69 ILE HD11 H 1 0.614 0.006 . 1 . . . . 69 ILE QD1 . 16024 1 484 . 1 1 69 69 ILE HD12 H 1 0.614 0.006 . 1 . . . . 69 ILE QD1 . 16024 1 485 . 1 1 69 69 ILE HD13 H 1 0.614 0.006 . 1 . . . . 69 ILE QD1 . 16024 1 486 . 1 1 69 69 ILE HG12 H 1 0.908 0.001 . 2 . . . . 69 ILE HG12 . 16024 1 487 . 1 1 69 69 ILE HG13 H 1 1.505 0.002 . 2 . . . . 69 ILE HG13 . 16024 1 488 . 1 1 69 69 ILE HG21 H 1 0.831 0.015 . 1 . . . . 69 ILE QG2 . 16024 1 489 . 1 1 69 69 ILE HG22 H 1 0.831 0.015 . 1 . . . . 69 ILE QG2 . 16024 1 490 . 1 1 69 69 ILE HG23 H 1 0.831 0.015 . 1 . . . . 69 ILE QG2 . 16024 1 491 . 1 1 69 69 ILE N N 15 120.914 0.021 . 1 . . . . 69 ILE N . 16024 1 492 . 1 1 70 70 GLU H H 1 8.333 0.005 . 1 . . . . 70 GLU H . 16024 1 493 . 1 1 70 70 GLU HA H 1 3.929 0.003 . 1 . . . . 70 GLU HA . 16024 1 494 . 1 1 70 70 GLU HB2 H 1 2.059 0.005 . 2 . . . . 70 GLU HB2 . 16024 1 495 . 1 1 70 70 GLU HB3 H 1 2.086 0.000 . 2 . . . . 70 GLU HB3 . 16024 1 496 . 1 1 70 70 GLU HG2 H 1 2.224 0.010 . 2 . . . . 70 GLU HG2 . 16024 1 497 . 1 1 70 70 GLU HG3 H 1 2.272 0.000 . 2 . . . . 70 GLU HG3 . 16024 1 498 . 1 1 70 70 GLU N N 15 123.826 0.018 . 1 . . . . 70 GLU N . 16024 1 499 . 1 1 71 71 ALA H H 1 7.564 0.003 . 1 . . . . 71 ALA H . 16024 1 500 . 1 1 71 71 ALA HA H 1 4.159 0.004 . 1 . . . . 71 ALA HA . 16024 1 501 . 1 1 71 71 ALA HB1 H 1 1.559 0.002 . 1 . . . . 71 ALA QB . 16024 1 502 . 1 1 71 71 ALA HB2 H 1 1.559 0.002 . 1 . . . . 71 ALA QB . 16024 1 503 . 1 1 71 71 ALA HB3 H 1 1.559 0.002 . 1 . . . . 71 ALA QB . 16024 1 504 . 1 1 71 71 ALA N N 15 119.261 0.026 . 1 . . . . 71 ALA N . 16024 1 505 . 1 1 72 72 GLY H H 1 7.618 0.004 . 1 . . . . 72 GLY H . 16024 1 506 . 1 1 72 72 GLY HA2 H 1 3.579 0.007 . 2 . . . . 72 GLY HA2 . 16024 1 507 . 1 1 72 72 GLY HA3 H 1 4.081 0.011 . 2 . . . . 72 GLY HA3 . 16024 1 508 . 1 1 72 72 GLY N N 15 103.723 0.019 . 1 . . . . 72 GLY N . 16024 1 509 . 1 1 73 73 TYR H H 1 7.825 0.006 . 1 . . . . 73 TYR H . 16024 1 510 . 1 1 73 73 TYR HA H 1 4.874 0.012 . 1 . . . . 73 TYR HA . 16024 1 511 . 1 1 73 73 TYR HB2 H 1 2.479 0.006 . 2 . . . . 73 TYR HB2 . 16024 1 512 . 1 1 73 73 TYR HB3 H 1 2.646 0.006 . 2 . . . . 73 TYR HB3 . 16024 1 513 . 1 1 73 73 TYR HD1 H 1 7.156 0.006 . 3 . . . . 73 TYR QD . 16024 1 514 . 1 1 73 73 TYR HD2 H 1 7.156 0.006 . 3 . . . . 73 TYR QD . 16024 1 515 . 1 1 73 73 TYR HE1 H 1 6.589 0.003 . 3 . . . . 73 TYR QE . 16024 1 516 . 1 1 73 73 TYR HE2 H 1 6.589 0.003 . 3 . . . . 73 TYR QE . 16024 1 517 . 1 1 73 73 TYR N N 15 118.814 0.010 . 1 . . . . 73 TYR N . 16024 1 518 . 1 1 74 74 VAL H H 1 8.556 0.003 . 1 . . . . 74 VAL H . 16024 1 519 . 1 1 74 74 VAL HA H 1 4.802 0.011 . 1 . . . . 74 VAL HA . 16024 1 520 . 1 1 74 74 VAL HB H 1 1.543 0.007 . 1 . . . . 74 VAL HB . 16024 1 521 . 1 1 74 74 VAL HG11 H 1 0.434 0.004 . 2 . . . . 74 VAL QG1 . 16024 1 522 . 1 1 74 74 VAL HG12 H 1 0.434 0.004 . 2 . . . . 74 VAL QG1 . 16024 1 523 . 1 1 74 74 VAL HG13 H 1 0.434 0.004 . 2 . . . . 74 VAL QG1 . 16024 1 524 . 1 1 74 74 VAL HG21 H 1 0.501 0.013 . 2 . . . . 74 VAL QG2 . 16024 1 525 . 1 1 74 74 VAL HG22 H 1 0.501 0.013 . 2 . . . . 74 VAL QG2 . 16024 1 526 . 1 1 74 74 VAL HG23 H 1 0.501 0.013 . 2 . . . . 74 VAL QG2 . 16024 1 527 . 1 1 74 74 VAL N N 15 116.772 0.018 . 1 . . . . 74 VAL N . 16024 1 528 . 1 1 75 75 LEU H H 1 8.126 0.004 . 1 . . . . 75 LEU H . 16024 1 529 . 1 1 75 75 LEU HA H 1 4.579 0.008 . 1 . . . . 75 LEU HA . 16024 1 530 . 1 1 75 75 LEU HB2 H 1 1.181 0.009 . 2 . . . . 75 LEU HB2 . 16024 1 531 . 1 1 75 75 LEU HB3 H 1 1.677 0.007 . 2 . . . . 75 LEU HB3 . 16024 1 532 . 1 1 75 75 LEU HD11 H 1 0.806 0.011 . 2 . . . . 75 LEU QD1 . 16024 1 533 . 1 1 75 75 LEU HD12 H 1 0.806 0.011 . 2 . . . . 75 LEU QD1 . 16024 1 534 . 1 1 75 75 LEU HD13 H 1 0.806 0.011 . 2 . . . . 75 LEU QD1 . 16024 1 535 . 1 1 75 75 LEU HD21 H 1 1.398 0.008 . 2 . . . . 75 LEU QD2 . 16024 1 536 . 1 1 75 75 LEU HD22 H 1 1.398 0.008 . 2 . . . . 75 LEU QD2 . 16024 1 537 . 1 1 75 75 LEU HD23 H 1 1.398 0.008 . 2 . . . . 75 LEU QD2 . 16024 1 538 . 1 1 75 75 LEU HG H 1 1.646 0.012 . 1 . . . . 75 LEU HG . 16024 1 539 . 1 1 75 75 LEU N N 15 126.368 0.019 . 1 . . . . 75 LEU N . 16024 1 540 . 1 1 76 76 THR H H 1 6.732 0.007 . 1 . . . . 76 THR H . 16024 1 541 . 1 1 76 76 THR HA H 1 3.377 0.005 . 1 . . . . 76 THR HA . 16024 1 542 . 1 1 76 76 THR HB H 1 3.752 0.005 . 1 . . . . 76 THR HB . 16024 1 543 . 1 1 76 76 THR HG21 H 1 1.076 0.002 . 1 . . . . 76 THR QG2 . 16024 1 544 . 1 1 76 76 THR HG22 H 1 1.076 0.002 . 1 . . . . 76 THR QG2 . 16024 1 545 . 1 1 76 76 THR HG23 H 1 1.076 0.002 . 1 . . . . 76 THR QG2 . 16024 1 546 . 1 1 76 76 THR N N 15 115.534 0.027 . 1 . . . . 76 THR N . 16024 1 547 . 1 1 77 77 CYS H H 1 8.559 0.003 . 1 . . . . 77 CYS H . 16024 1 548 . 1 1 77 77 CYS HA H 1 4.221 0.005 . 1 . . . . 77 CYS HA . 16024 1 549 . 1 1 77 77 CYS HB2 H 1 2.202 0.006 . 2 . . . . 77 CYS HB2 . 16024 1 550 . 1 1 77 77 CYS HB3 H 1 2.687 0.008 . 2 . . . . 77 CYS HB3 . 16024 1 551 . 1 1 77 77 CYS N N 15 118.802 0.022 . 1 . . . . 77 CYS N . 16024 1 552 . 1 1 78 78 VAL H H 1 6.706 0.004 . 1 . . . . 78 VAL H . 16024 1 553 . 1 1 78 78 VAL HA H 1 2.948 0.005 . 1 . . . . 78 VAL HA . 16024 1 554 . 1 1 78 78 VAL HB H 1 2.127 0.006 . 1 . . . . 78 VAL HB . 16024 1 555 . 1 1 78 78 VAL HG11 H 1 0.293 0.005 . 2 . . . . 78 VAL QG1 . 16024 1 556 . 1 1 78 78 VAL HG12 H 1 0.293 0.005 . 2 . . . . 78 VAL QG1 . 16024 1 557 . 1 1 78 78 VAL HG13 H 1 0.293 0.005 . 2 . . . . 78 VAL QG1 . 16024 1 558 . 1 1 78 78 VAL HG21 H 1 0.479 0.007 . 2 . . . . 78 VAL QG2 . 16024 1 559 . 1 1 78 78 VAL HG22 H 1 0.479 0.007 . 2 . . . . 78 VAL QG2 . 16024 1 560 . 1 1 78 78 VAL HG23 H 1 0.479 0.007 . 2 . . . . 78 VAL QG2 . 16024 1 561 . 1 1 78 78 VAL N N 15 112.098 0.012 . 1 . . . . 78 VAL N . 16024 1 562 . 1 1 79 79 ALA H H 1 6.169 0.007 . 1 . . . . 79 ALA H . 16024 1 563 . 1 1 79 79 ALA HA H 1 4.918 0.010 . 1 . . . . 79 ALA HA . 16024 1 564 . 1 1 79 79 ALA HB1 H 1 0.841 0.006 . 1 . . . . 79 ALA QB . 16024 1 565 . 1 1 79 79 ALA HB2 H 1 0.841 0.006 . 1 . . . . 79 ALA QB . 16024 1 566 . 1 1 79 79 ALA HB3 H 1 0.841 0.006 . 1 . . . . 79 ALA QB . 16024 1 567 . 1 1 79 79 ALA N N 15 121.256 0.019 . 1 . . . . 79 ALA N . 16024 1 568 . 1 1 80 80 TYR H H 1 8.918 0.004 . 1 . . . . 80 TYR H . 16024 1 569 . 1 1 80 80 TYR HA H 1 5.293 0.004 . 1 . . . . 80 TYR HA . 16024 1 570 . 1 1 80 80 TYR HB2 H 1 2.660 0.006 . 2 . . . . 80 TYR HB2 . 16024 1 571 . 1 1 80 80 TYR HB3 H 1 3.009 0.007 . 2 . . . . 80 TYR HB3 . 16024 1 572 . 1 1 80 80 TYR HD1 H 1 6.203 0.013 . 3 . . . . 80 TYR QD . 16024 1 573 . 1 1 80 80 TYR HD2 H 1 6.203 0.013 . 3 . . . . 80 TYR QD . 16024 1 574 . 1 1 80 80 TYR HE1 H 1 6.868 0.004 . 3 . . . . 80 TYR QE . 16024 1 575 . 1 1 80 80 TYR HE2 H 1 6.868 0.004 . 3 . . . . 80 TYR QE . 16024 1 576 . 1 1 80 80 TYR N N 15 123.061 0.077 . 1 . . . . 80 TYR N . 16024 1 577 . 1 1 81 81 PRO HA H 1 4.267 0.000 . 1 . . . . 81 PRO HA . 16024 1 578 . 1 1 81 81 PRO HB2 H 1 1.846 0.001 . 2 . . . . 81 PRO HB2 . 16024 1 579 . 1 1 81 81 PRO HB3 H 1 3.056 0.010 . 2 . . . . 81 PRO HB3 . 16024 1 580 . 1 1 81 81 PRO HG2 H 1 2.132 0.000 . 2 . . . . 81 PRO HG2 . 16024 1 581 . 1 1 81 81 PRO HG3 H 1 2.709 0.001 . 2 . . . . 81 PRO HG3 . 16024 1 582 . 1 1 82 82 THR H H 1 8.251 0.004 . 1 . . . . 82 THR H . 16024 1 583 . 1 1 82 82 THR HA H 1 4.197 0.004 . 1 . . . . 82 THR HA . 16024 1 584 . 1 1 82 82 THR HB H 1 4.296 0.006 . 1 . . . . 82 THR HB . 16024 1 585 . 1 1 82 82 THR HG21 H 1 0.975 0.002 . 1 . . . . 82 THR QG2 . 16024 1 586 . 1 1 82 82 THR HG22 H 1 0.975 0.002 . 1 . . . . 82 THR QG2 . 16024 1 587 . 1 1 82 82 THR HG23 H 1 0.975 0.002 . 1 . . . . 82 THR QG2 . 16024 1 588 . 1 1 82 82 THR N N 15 110.129 0.056 . 1 . . . . 82 THR N . 16024 1 589 . 1 1 83 83 SER H H 1 7.485 0.005 . 1 . . . . 83 SER H . 16024 1 590 . 1 1 83 83 SER HA H 1 3.311 0.006 . 1 . . . . 83 SER HA . 16024 1 591 . 1 1 83 83 SER HB2 H 1 3.558 0.002 . 2 . . . . 83 SER HB2 . 16024 1 592 . 1 1 83 83 SER HB3 H 1 3.858 0.003 . 2 . . . . 83 SER HB3 . 16024 1 593 . 1 1 83 83 SER N N 15 115.787 0.007 . 1 . . . . 83 SER N . 16024 1 594 . 1 1 84 84 ASP H H 1 8.436 0.005 . 1 . . . . 84 ASP H . 16024 1 595 . 1 1 84 84 ASP HA H 1 4.990 0.007 . 1 . . . . 84 ASP HA . 16024 1 596 . 1 1 84 84 ASP HB2 H 1 2.434 0.002 . 2 . . . . 84 ASP HB2 . 16024 1 597 . 1 1 84 84 ASP HB3 H 1 2.869 0.002 . 2 . . . . 84 ASP HB3 . 16024 1 598 . 1 1 84 84 ASP N N 15 119.885 0.009 . 1 . . . . 84 ASP N . 16024 1 599 . 1 1 85 85 CYS H H 1 8.603 0.002 . 1 . . . . 85 CYS H . 16024 1 600 . 1 1 85 85 CYS HA H 1 4.994 0.006 . 1 . . . . 85 CYS HA . 16024 1 601 . 1 1 85 85 CYS HB2 H 1 2.810 0.007 . 2 . . . . 85 CYS HB2 . 16024 1 602 . 1 1 85 85 CYS HB3 H 1 2.856 0.008 . 2 . . . . 85 CYS HB3 . 16024 1 603 . 1 1 85 85 CYS N N 15 120.723 0.024 . 1 . . . . 85 CYS N . 16024 1 604 . 1 1 86 86 THR H H 1 8.337 0.005 . 1 . . . . 86 THR H . 16024 1 605 . 1 1 86 86 THR HA H 1 5.299 0.008 . 1 . . . . 86 THR HA . 16024 1 606 . 1 1 86 86 THR HB H 1 3.827 0.005 . 1 . . . . 86 THR HB . 16024 1 607 . 1 1 86 86 THR HG21 H 1 0.949 0.005 . 1 . . . . 86 THR QG2 . 16024 1 608 . 1 1 86 86 THR HG22 H 1 0.949 0.005 . 1 . . . . 86 THR QG2 . 16024 1 609 . 1 1 86 86 THR HG23 H 1 0.949 0.005 . 1 . . . . 86 THR QG2 . 16024 1 610 . 1 1 86 86 THR N N 15 117.252 0.017 . 1 . . . . 86 THR N . 16024 1 611 . 1 1 87 87 ILE H H 1 9.211 0.003 . 1 . . . . 87 ILE H . 16024 1 612 . 1 1 87 87 ILE HA H 1 4.679 0.006 . 1 . . . . 87 ILE HA . 16024 1 613 . 1 1 87 87 ILE HB H 1 1.461 0.008 . 1 . . . . 87 ILE HB . 16024 1 614 . 1 1 87 87 ILE HD11 H 1 0.523 0.008 . 1 . . . . 87 ILE QD1 . 16024 1 615 . 1 1 87 87 ILE HD12 H 1 0.523 0.008 . 1 . . . . 87 ILE QD1 . 16024 1 616 . 1 1 87 87 ILE HD13 H 1 0.523 0.008 . 1 . . . . 87 ILE QD1 . 16024 1 617 . 1 1 87 87 ILE HG12 H 1 0.700 0.009 . 2 . . . . 87 ILE HG12 . 16024 1 618 . 1 1 87 87 ILE HG13 H 1 1.266 0.006 . 2 . . . . 87 ILE HG13 . 16024 1 619 . 1 1 87 87 ILE HG21 H 1 0.327 0.005 . 1 . . . . 87 ILE QG2 . 16024 1 620 . 1 1 87 87 ILE HG22 H 1 0.327 0.005 . 1 . . . . 87 ILE QG2 . 16024 1 621 . 1 1 87 87 ILE HG23 H 1 0.327 0.005 . 1 . . . . 87 ILE QG2 . 16024 1 622 . 1 1 87 87 ILE N N 15 126.291 0.008 . 1 . . . . 87 ILE N . 16024 1 623 . 1 1 88 88 GLU H H 1 9.300 0.005 . 1 . . . . 88 GLU H . 16024 1 624 . 1 1 88 88 GLU HA H 1 5.061 0.005 . 1 . . . . 88 GLU HA . 16024 1 625 . 1 1 88 88 GLU HB2 H 1 1.961 0.007 . 2 . . . . 88 GLU HB2 . 16024 1 626 . 1 1 88 88 GLU HB3 H 1 1.955 0.002 . 2 . . . . 88 GLU HB3 . 16024 1 627 . 1 1 88 88 GLU HG2 H 1 2.027 0.004 . 2 . . . . 88 GLU HG2 . 16024 1 628 . 1 1 88 88 GLU HG3 H 1 2.256 0.004 . 2 . . . . 88 GLU HG3 . 16024 1 629 . 1 1 88 88 GLU N N 15 127.001 0.012 . 1 . . . . 88 GLU N . 16024 1 630 . 1 1 89 89 THR H H 1 8.250 0.004 . 1 . . . . 89 THR H . 16024 1 631 . 1 1 89 89 THR HA H 1 4.395 0.006 . 1 . . . . 89 THR HA . 16024 1 632 . 1 1 89 89 THR HB H 1 4.609 0.008 . 1 . . . . 89 THR HB . 16024 1 633 . 1 1 89 89 THR HG21 H 1 0.950 0.008 . 1 . . . . 89 THR QG2 . 16024 1 634 . 1 1 89 89 THR HG22 H 1 0.950 0.008 . 1 . . . . 89 THR QG2 . 16024 1 635 . 1 1 89 89 THR HG23 H 1 0.950 0.008 . 1 . . . . 89 THR QG2 . 16024 1 636 . 1 1 89 89 THR N N 15 115.241 0.016 . 1 . . . . 89 THR N . 16024 1 637 . 1 1 90 90 HIS H H 1 9.253 0.003 . 1 . . . . 90 HIS H . 16024 1 638 . 1 1 90 90 HIS HA H 1 4.454 0.010 . 1 . . . . 90 HIS HA . 16024 1 639 . 1 1 90 90 HIS HB2 H 1 3.184 0.002 . 2 . . . . 90 HIS HB2 . 16024 1 640 . 1 1 90 90 HIS HB3 H 1 3.189 0.003 . 2 . . . . 90 HIS HB3 . 16024 1 641 . 1 1 90 90 HIS HD1 H 1 7.058 0.000 . 1 . . . . 90 HIS HD1 . 16024 1 642 . 1 1 90 90 HIS HE1 H 1 7.664 0.000 . 1 . . . . 90 HIS HE1 . 16024 1 643 . 1 1 90 90 HIS N N 15 113.336 0.018 . 1 . . . . 90 HIS N . 16024 1 644 . 1 1 91 91 LYS H H 1 7.336 0.003 . 1 . . . . 91 LYS H . 16024 1 645 . 1 1 91 91 LYS HA H 1 4.626 0.006 . 1 . . . . 91 LYS HA . 16024 1 646 . 1 1 91 91 LYS HB2 H 1 1.086 0.006 . 2 . . . . 91 LYS HB2 . 16024 1 647 . 1 1 91 91 LYS HB3 H 1 2.257 0.006 . 2 . . . . 91 LYS HB3 . 16024 1 648 . 1 1 91 91 LYS HD2 H 1 1.272 0.003 . 2 . . . . 91 LYS HD2 . 16024 1 649 . 1 1 91 91 LYS HD3 H 1 1.582 0.003 . 2 . . . . 91 LYS HD3 . 16024 1 650 . 1 1 91 91 LYS HE2 H 1 2.771 0.002 . 2 . . . . 91 LYS HE2 . 16024 1 651 . 1 1 91 91 LYS HE3 H 1 2.937 0.001 . 2 . . . . 91 LYS HE3 . 16024 1 652 . 1 1 91 91 LYS HG2 H 1 1.148 0.006 . 2 . . . . 91 LYS HG2 . 16024 1 653 . 1 1 91 91 LYS HG3 H 1 1.276 0.001 . 2 . . . . 91 LYS HG3 . 16024 1 654 . 1 1 91 91 LYS N N 15 113.841 0.007 . 1 . . . . 91 LYS N . 16024 1 655 . 1 1 92 92 GLU H H 1 8.312 0.004 . 1 . . . . 92 GLU H . 16024 1 656 . 1 1 92 92 GLU HA H 1 3.519 0.006 . 1 . . . . 92 GLU HA . 16024 1 657 . 1 1 92 92 GLU HB2 H 1 1.831 0.014 . 2 . . . . 92 GLU HB2 . 16024 1 658 . 1 1 92 92 GLU HB3 H 1 1.929 0.005 . 2 . . . . 92 GLU HB3 . 16024 1 659 . 1 1 92 92 GLU HG2 H 1 2.029 0.004 . 2 . . . . 92 GLU HG2 . 16024 1 660 . 1 1 92 92 GLU HG3 H 1 2.243 0.002 . 2 . . . . 92 GLU HG3 . 16024 1 661 . 1 1 92 92 GLU N N 15 121.882 0.073 . 1 . . . . 92 GLU N . 16024 1 662 . 1 1 93 93 GLU H H 1 8.539 0.007 . 1 . . . . 93 GLU H . 16024 1 663 . 1 1 93 93 GLU HA H 1 3.714 0.006 . 1 . . . . 93 GLU HA . 16024 1 664 . 1 1 93 93 GLU HB2 H 1 1.910 0.007 . 2 . . . . 93 GLU HB2 . 16024 1 665 . 1 1 93 93 GLU HB3 H 1 1.947 0.000 . 2 . . . . 93 GLU HB3 . 16024 1 666 . 1 1 93 93 GLU HG2 H 1 2.149 0.000 . 2 . . . . 93 GLU HG2 . 16024 1 667 . 1 1 93 93 GLU HG3 H 1 2.196 0.007 . 2 . . . . 93 GLU HG3 . 16024 1 668 . 1 1 93 93 GLU N N 15 113.232 0.026 . 1 . . . . 93 GLU N . 16024 1 669 . 1 1 94 94 ASP H H 1 7.760 0.003 . 1 . . . . 94 ASP H . 16024 1 670 . 1 1 94 94 ASP HA H 1 4.242 0.003 . 1 . . . . 94 ASP HA . 16024 1 671 . 1 1 94 94 ASP HB2 H 1 2.682 0.007 . 2 . . . . 94 ASP HB2 . 16024 1 672 . 1 1 94 94 ASP HB3 H 1 2.798 0.006 . 2 . . . . 94 ASP HB3 . 16024 1 673 . 1 1 94 94 ASP N N 15 119.258 0.028 . 1 . . . . 94 ASP N . 16024 1 674 . 1 1 95 95 LEU H H 1 7.606 0.005 . 1 . . . . 95 LEU H . 16024 1 675 . 1 1 95 95 LEU HA H 1 3.803 0.007 . 1 . . . . 95 LEU HA . 16024 1 676 . 1 1 95 95 LEU HB2 H 1 1.117 0.006 . 2 . . . . 95 LEU HB2 . 16024 1 677 . 1 1 95 95 LEU HB3 H 1 1.508 0.002 . 2 . . . . 95 LEU HB3 . 16024 1 678 . 1 1 95 95 LEU HD11 H 1 -0.162 0.008 . 2 . . . . 95 LEU QD1 . 16024 1 679 . 1 1 95 95 LEU HD12 H 1 -0.162 0.008 . 2 . . . . 95 LEU QD1 . 16024 1 680 . 1 1 95 95 LEU HD13 H 1 -0.162 0.008 . 2 . . . . 95 LEU QD1 . 16024 1 681 . 1 1 95 95 LEU HD21 H 1 0.472 0.003 . 2 . . . . 95 LEU QD2 . 16024 1 682 . 1 1 95 95 LEU HD22 H 1 0.472 0.003 . 2 . . . . 95 LEU QD2 . 16024 1 683 . 1 1 95 95 LEU HD23 H 1 0.472 0.003 . 2 . . . . 95 LEU QD2 . 16024 1 684 . 1 1 95 95 LEU HG H 1 1.058 0.015 . 1 . . . . 95 LEU HG . 16024 1 685 . 1 1 95 95 LEU N N 15 117.738 0.086 . 1 . . . . 95 LEU N . 16024 1 686 . 1 1 96 96 TYR H H 1 6.921 0.003 . 1 . . . . 96 TYR H . 16024 1 687 . 1 1 96 96 TYR HA H 1 4.241 0.003 . 1 . . . . 96 TYR HA . 16024 1 688 . 1 1 96 96 TYR HB2 H 1 2.629 0.001 . 2 . . . . 96 TYR HB2 . 16024 1 689 . 1 1 96 96 TYR HB3 H 1 3.023 0.003 . 2 . . . . 96 TYR HB3 . 16024 1 690 . 1 1 96 96 TYR HD1 H 1 6.992 0.000 . 3 . . . . 96 TYR QD . 16024 1 691 . 1 1 96 96 TYR HD2 H 1 6.992 0.000 . 3 . . . . 96 TYR QD . 16024 1 692 . 1 1 96 96 TYR HE1 H 1 6.645 0.002 . 3 . . . . 96 TYR QE . 16024 1 693 . 1 1 96 96 TYR HE2 H 1 6.645 0.002 . 3 . . . . 96 TYR QE . 16024 1 694 . 1 1 96 96 TYR N N 15 123.791 0.008 . 1 . . . . 96 TYR N . 16024 1 stop_ save_