data_7093 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7093 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 ; Chemical shift assignment of monomeric chorimate mutase from methanococcus jannaschii in a complex with a transition state analog ; . . 7093 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'chemical shift assignment' 7093 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7093 _Entry.Title ; Chemical shift assignment of monomeric chorimate mutase from methanococcus jannaschii in a complex with a transition state analog ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-05-02 _Entry.Accession_date 2006-05-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'chemical shift assignments of the protein, the free and bound transition state analog' _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 Beat Vogeli . R. . 7093 2 Konstantin Pervushin . . . 7093 3 Katherina Vamvaca . . . 7093 4 Donald Hilvert . . . 7093 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'ETH Zurich' . 7093 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7093 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 7093 '15N chemical shifts' 101 7093 '1H chemical shifts' 619 7093 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 . . 2008-07-15 2006-05-02 update BMRB 'complete entry citation' 7093 1 . . 2007-11-21 2006-05-02 original author 'original release' 7093 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GTV 'BMRB Entry Tracking System' 7093 stop_ save_ ############### # Citations # ############### save_paper_mMjCM _Citation.Sf_category citations _Citation.Sf_framecode paper_mMjCM _Citation.Entry_ID 7093 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17994104 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of a molten globular enzyme' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 12 _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 1202 _Citation.Page_last 1206 _Citation.Year 2007 _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 Konstantin Pervushin . . . 7093 1 2 Katherina Vamvaca . . . 7093 1 3 Beat Vogeli . . . 7093 1 4 Donald Hilvert . . . 7093 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7093 _Assembly.ID 1 _Assembly.Name 'mMjCM in complex with a TSA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 mMjCM 1 $mMjCM . . yes native no no . . . 7093 1 2 TSA 2 $TSA . . yes native no no . . . 7093 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mMjCM _Entity.Sf_category entity _Entity.Sf_framecode mMjCM _Entity.Entry_ID 7093 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'monomeric chorismate mutase from methanococcus jannaschii' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIEKLAEIRKKIDEIDNKIL KARWPWAEKLIAERNSLAKD VAEIKNQLGIPINDPEREKY IYDRIRKLCKEHNVDENIGI KIFQRLIEHNKALQKQYLEE TLEH ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2014-05-12 loop_ _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 no BMRB 17093 . mMjCM . . . . . 100.00 104 100.00 100.00 9.76e-66 . . . . 7093 1 no PDB 2GTV . "Nmr Structure Of Monomeric Chorismate Mutase From Methanococcus Jannaschii" . . . . . 100.00 104 100.00 100.00 9.76e-66 . . . . 7093 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CM . 7093 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 7093 1 2 . ILE . 7093 1 3 . GLU . 7093 1 4 . LYS . 7093 1 5 . LEU . 7093 1 6 . ALA . 7093 1 7 . GLU . 7093 1 8 . ILE . 7093 1 9 . ARG . 7093 1 10 . LYS . 7093 1 11 . LYS . 7093 1 12 . ILE . 7093 1 13 . ASP . 7093 1 14 . GLU . 7093 1 15 . ILE . 7093 1 16 . ASP . 7093 1 17 . ASN . 7093 1 18 . LYS . 7093 1 19 . ILE . 7093 1 20 . LEU . 7093 1 21 . LYS . 7093 1 22 . ALA . 7093 1 23 . ARG . 7093 1 24 . TRP . 7093 1 25 . PRO . 7093 1 26 . TRP . 7093 1 27 . ALA . 7093 1 28 . GLU . 7093 1 29 . LYS . 7093 1 30 . LEU . 7093 1 31 . ILE . 7093 1 32 . ALA . 7093 1 33 . GLU . 7093 1 34 . ARG . 7093 1 35 . ASN . 7093 1 36 . SER . 7093 1 37 . LEU . 7093 1 38 . ALA . 7093 1 39 . LYS . 7093 1 40 . ASP . 7093 1 41 . VAL . 7093 1 42 . ALA . 7093 1 43 . GLU . 7093 1 44 . ILE . 7093 1 45 . LYS . 7093 1 46 . ASN . 7093 1 47 . GLN . 7093 1 48 . LEU . 7093 1 49 . GLY . 7093 1 50 . ILE . 7093 1 51 . PRO . 7093 1 52 . ILE . 7093 1 53 . ASN . 7093 1 54 . ASP . 7093 1 55 . PRO . 7093 1 56 . GLU . 7093 1 57 . ARG . 7093 1 58 . GLU . 7093 1 59 . LYS . 7093 1 60 . TYR . 7093 1 61 . ILE . 7093 1 62 . TYR . 7093 1 63 . ASP . 7093 1 64 . ARG . 7093 1 65 . ILE . 7093 1 66 . ARG . 7093 1 67 . LYS . 7093 1 68 . LEU . 7093 1 69 . CYS . 7093 1 70 . LYS . 7093 1 71 . GLU . 7093 1 72 . HIS . 7093 1 73 . ASN . 7093 1 74 . VAL . 7093 1 75 . ASP . 7093 1 76 . GLU . 7093 1 77 . ASN . 7093 1 78 . ILE . 7093 1 79 . GLY . 7093 1 80 . ILE . 7093 1 81 . LYS . 7093 1 82 . ILE . 7093 1 83 . PHE . 7093 1 84 . GLN . 7093 1 85 . ARG . 7093 1 86 . LEU . 7093 1 87 . ILE . 7093 1 88 . GLU . 7093 1 89 . HIS . 7093 1 90 . ASN . 7093 1 91 . LYS . 7093 1 92 . ALA . 7093 1 93 . LEU . 7093 1 94 . GLN . 7093 1 95 . LYS . 7093 1 96 . GLN . 7093 1 97 . TYR . 7093 1 98 . LEU . 7093 1 99 . GLU . 7093 1 100 . GLU . 7093 1 101 . THR . 7093 1 102 . LEU . 7093 1 103 . GLU . 7093 1 104 . HIS . 7093 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 7093 1 . ILE 2 2 7093 1 . GLU 3 3 7093 1 . LYS 4 4 7093 1 . LEU 5 5 7093 1 . ALA 6 6 7093 1 . GLU 7 7 7093 1 . ILE 8 8 7093 1 . ARG 9 9 7093 1 . LYS 10 10 7093 1 . LYS 11 11 7093 1 . ILE 12 12 7093 1 . ASP 13 13 7093 1 . GLU 14 14 7093 1 . ILE 15 15 7093 1 . ASP 16 16 7093 1 . ASN 17 17 7093 1 . LYS 18 18 7093 1 . ILE 19 19 7093 1 . LEU 20 20 7093 1 . LYS 21 21 7093 1 . ALA 22 22 7093 1 . ARG 23 23 7093 1 . TRP 24 24 7093 1 . PRO 25 25 7093 1 . TRP 26 26 7093 1 . ALA 27 27 7093 1 . GLU 28 28 7093 1 . LYS 29 29 7093 1 . LEU 30 30 7093 1 . ILE 31 31 7093 1 . ALA 32 32 7093 1 . GLU 33 33 7093 1 . ARG 34 34 7093 1 . ASN 35 35 7093 1 . SER 36 36 7093 1 . LEU 37 37 7093 1 . ALA 38 38 7093 1 . LYS 39 39 7093 1 . ASP 40 40 7093 1 . VAL 41 41 7093 1 . ALA 42 42 7093 1 . GLU 43 43 7093 1 . ILE 44 44 7093 1 . LYS 45 45 7093 1 . ASN 46 46 7093 1 . GLN 47 47 7093 1 . LEU 48 48 7093 1 . GLY 49 49 7093 1 . ILE 50 50 7093 1 . PRO 51 51 7093 1 . ILE 52 52 7093 1 . ASN 53 53 7093 1 . ASP 54 54 7093 1 . PRO 55 55 7093 1 . GLU 56 56 7093 1 . ARG 57 57 7093 1 . GLU 58 58 7093 1 . LYS 59 59 7093 1 . TYR 60 60 7093 1 . ILE 61 61 7093 1 . TYR 62 62 7093 1 . ASP 63 63 7093 1 . ARG 64 64 7093 1 . ILE 65 65 7093 1 . ARG 66 66 7093 1 . LYS 67 67 7093 1 . LEU 68 68 7093 1 . CYS 69 69 7093 1 . LYS 70 70 7093 1 . GLU 71 71 7093 1 . HIS 72 72 7093 1 . ASN 73 73 7093 1 . VAL 74 74 7093 1 . ASP 75 75 7093 1 . GLU 76 76 7093 1 . ASN 77 77 7093 1 . ILE 78 78 7093 1 . GLY 79 79 7093 1 . ILE 80 80 7093 1 . LYS 81 81 7093 1 . ILE 82 82 7093 1 . PHE 83 83 7093 1 . GLN 84 84 7093 1 . ARG 85 85 7093 1 . LEU 86 86 7093 1 . ILE 87 87 7093 1 . GLU 88 88 7093 1 . HIS 89 89 7093 1 . ASN 90 90 7093 1 . LYS 91 91 7093 1 . ALA 92 92 7093 1 . LEU 93 93 7093 1 . GLN 94 94 7093 1 . LYS 95 95 7093 1 . GLN 96 96 7093 1 . TYR 97 97 7093 1 . LEU 98 98 7093 1 . GLU 99 99 7093 1 . GLU 100 100 7093 1 . THR 101 101 7093 1 . LEU 102 102 7093 1 . GLU 103 103 7093 1 . HIS 104 104 7093 1 stop_ save_ save_TSA _Entity.Sf_category entity _Entity.Sf_framecode TSA _Entity.Entry_ID 7093 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TSA _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 TSA _Entity.Nonpolymer_comp_label $chem_comp_TSA _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 . TSA . 7093 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 7093 _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 $mMjCM . 2190 . no . 'Methanococcus jannaschii' . . Archaea . Methanococcus jannaschii . . . . . . . . . . . . . . . . . . . . . 7093 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 7093 _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 $mMjCM . 'recombinant technology' . 'escherichia coli' KA13 . . . . . . . . . . . . . . . . . . . . . . . . . . 7093 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TSA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TSA _Chem_comp.Entry_ID 7093 _Chem_comp.ID TSA _Chem_comp.Provenance . _Chem_comp.Name '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TSA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces BAR _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TSA _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H12 O6' _Chem_comp.Formula_weight 228.199 _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 1ECM _Chem_comp.Processing_site EBI _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 Oct 4 15:31:47 2011 ; _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 C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 7093 TSA C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7093 TSA InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1 InChI InChI 1.03 7093 TSA KRZHNRULRHECRF-JQCUSGDOSA-N InChIKey InChI 1.03 7093 TSA O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 7093 TSA O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O SMILES CACTVS 3.341 7093 TSA O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2 SMILES ACDLabs 10.04 7093 TSA 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 '(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 7093 TSA '(1S,3S,5R,6R)-6-hydroxy-4-oxabicyclo[3.3.1]non-7-ene-1,3-dicarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7093 TSA 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 C1 . C1 . . C . . S 0 . . . . no no . . . . 27.499 . 17.712 . 49.922 . 0.083 0.140 -1.107 1 . 7093 TSA C2 . C2 . . C . . N 0 . . . . no no . . . . 27.291 . 18.473 . 51.273 . -0.327 -1.087 -0.332 2 . 7093 TSA C3 . C3 . . C . . N 0 . . . . no no . . . . 26.516 . 18.006 . 52.302 . 0.058 -1.311 0.882 3 . 7093 TSA C4 . C4 . . C . . R 0 . . . . no no . . . . 25.668 . 16.741 . 52.215 . 0.973 -0.423 1.669 4 . 7093 TSA O5 . O5 . . O . . N 0 . . . . no no . . . . 24.332 . 17.134 . 52.236 . 2.218 -1.094 1.867 5 . 7093 TSA C5 . C5 . . C . . R 0 . . . . no no . . . . 25.887 . 16.000 . 50.885 . 1.228 0.894 0.952 6 . 7093 TSA C6 . C6 . . C . . N 0 . . . . no no . . . . 26.161 . 16.967 . 49.675 . 1.421 0.645 -0.541 7 . 7093 TSA O7 . O7 . . O . . N 0 . . . . no no . . . . 26.983 . 15.121 . 50.989 . 0.210 1.841 1.203 8 . 7093 TSA C8 . C8 . . C . . S 0 . . . . no no . . . . 28.366 . 15.517 . 50.926 . -1.036 1.359 0.718 9 . 7093 TSA C9 . C9 . . C . . N 0 . . . . no no . . . . 28.645 . 16.655 . 49.896 . -0.966 1.230 -0.808 10 . 7093 TSA C10 . C10 . . C . . N 0 . . . . no no . . . . 27.907 . 18.692 . 48.796 . 0.189 -0.153 -2.581 11 . 7093 TSA O1 . O1 . . O . . N 0 . . . . no no . . . . 27.378 . 18.557 . 47.682 . 1.242 0.001 -3.153 12 . 7093 TSA O2 . O2 . . O . . N 0 . . . . no no . . . . 28.806 . 19.528 . 49.004 . -0.885 -0.588 -3.258 13 . 7093 TSA C11 . C11 . . C . . N 0 . . . . no no . . . . 28.945 . 15.838 . 52.336 . -1.339 0.027 1.355 14 . 7093 TSA O3 . O3 . . O . . N 0 . . . . no no . . . . 29.998 . 16.499 . 52.405 . -0.975 -0.198 2.484 15 . 7093 TSA O4 . O4 . . O . . N 0 . . . . no no . . . . 28.322 . 15.475 . 53.352 . -2.015 -0.906 0.667 16 . 7093 TSA H2 . H2 . . H . . N 0 . . . . no no . . . . 27.740 . 19.447 . 51.528 . -0.971 -1.810 -0.811 17 . 7093 TSA H3 . H3 . . H . . N 0 . . . . no no . . . . 26.574 . 18.646 . 53.198 . -0.305 -2.206 1.364 18 . 7093 TSA H4 . H4 . . H . . N 0 . . . . no no . . . . 25.946 . 16.069 . 53.060 . 0.521 -0.218 2.639 19 . 7093 TSA HO5 . HO5 . . H . . N 0 . . . . no no . . . . 23.803 . 16.346 . 52.181 . 2.021 -1.916 2.338 20 . 7093 TSA H5 . H5 . . H . . N 0 . . . . no no . . . . 24.939 . 15.447 . 50.686 . 2.161 1.302 1.340 21 . 7093 TSA H61 . H61 . . H . . N 0 . . . . no no . . . . 25.312 . 17.666 . 49.488 . 2.194 -0.107 -0.693 22 . 7093 TSA H62 . H62 . . H . . N 0 . . . . no no . . . . 26.143 . 16.437 . 48.694 . 1.706 1.573 -1.037 23 . 7093 TSA H8 . H8 . . H . . N 0 . . . . no no . . . . 28.917 . 14.628 . 50.537 . -1.823 2.069 0.972 24 . 7093 TSA H91 . H91 . . H . . N 0 . . . . no no . . . . 28.813 . 16.252 . 48.870 . -0.691 2.189 -1.248 25 . 7093 TSA H92 . H92 . . H . . N 0 . . . . no no . . . . 29.643 . 17.123 . 50.057 . -1.931 0.905 -1.197 26 . 7093 TSA HO2 . HO2 . . H . . N 0 . . . . no no . . . . 29.056 . 20.129 . 48.312 . -0.816 -0.777 -4.204 27 . 7093 TSA HO4 . HO4 . . H . . N 0 . . . . no no . . . . 28.675 . 15.670 . 54.211 . -2.209 -1.761 1.076 28 . 7093 TSA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 7093 TSA 2 . SING C1 C6 no N 2 . 7093 TSA 3 . SING C1 C9 no N 3 . 7093 TSA 4 . SING C1 C10 no N 4 . 7093 TSA 5 . DOUB C2 C3 no N 5 . 7093 TSA 6 . SING C2 H2 no N 6 . 7093 TSA 7 . SING C3 C4 no N 7 . 7093 TSA 8 . SING C3 H3 no N 8 . 7093 TSA 9 . SING C4 O5 no N 9 . 7093 TSA 10 . SING C4 C5 no N 10 . 7093 TSA 11 . SING C4 H4 no N 11 . 7093 TSA 12 . SING O5 HO5 no N 12 . 7093 TSA 13 . SING C5 C6 no N 13 . 7093 TSA 14 . SING C5 O7 no N 14 . 7093 TSA 15 . SING C5 H5 no N 15 . 7093 TSA 16 . SING C6 H61 no N 16 . 7093 TSA 17 . SING C6 H62 no N 17 . 7093 TSA 18 . SING O7 C8 no N 18 . 7093 TSA 19 . SING C8 C9 no N 19 . 7093 TSA 20 . SING C8 C11 no N 20 . 7093 TSA 21 . SING C8 H8 no N 21 . 7093 TSA 22 . SING C9 H91 no N 22 . 7093 TSA 23 . SING C9 H92 no N 23 . 7093 TSA 24 . DOUB C10 O1 no N 24 . 7093 TSA 25 . SING C10 O2 no N 25 . 7093 TSA 26 . SING O2 HO2 no N 26 . 7093 TSA 27 . DOUB C11 O3 no N 27 . 7093 TSA 28 . SING C11 O4 no N 28 . 7093 TSA 29 . SING O4 HO4 no N 29 . 7093 TSA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7093 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mMjCM in complex with TSA low concentration' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mMjCM in complex with TSA' [U-15N] 1 $assembly . . . . 0.07 . . mM . . . . 7093 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7093 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mMjCM in complex with TSA high concentration' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mMjCM in complex with TSA' '[U-13C; U-15N]' 1 $assembly . . . . 0.6 . . mM . . . . 7093 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7093 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0 pH 7093 1 temperature 293 0 K 7093 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900MHz_spectrometer _NMR_spectrometer.Entry_ID 7093 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7093 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7093 _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 'standard suite for NMR assignment procedure' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7093 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7093 _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 carbons' . . . . ppm 0 internal indirect 1.0 . . . 1 $paper_mMjCM . . 1 $paper_mMjCM 7093 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $paper_mMjCM . . 1 $paper_mMjCM 7093 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 1.0 . . . 1 $paper_mMjCM . . 1 $paper_mMjCM 7093 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7093 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 ; TSA free 3000 6.06 H2 3001 5.73 H3 3002 4.30 H4 3003 4.13 H5 3004 1.91 1H6 3005 1.91 2H6 3006 4.18 H8 3007 2.09 1H9 3008 2.20 2H9 ; _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 $sample_1 isotropic 7093 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 GLU H H 1 9.360 0.020 . 1 . . . . 3 GLU H . 7093 1 2 . 1 1 3 3 GLU HA H 1 4.157 0.020 . 1 . . . . 3 GLU HA . 7093 1 3 . 1 1 3 3 GLU HB2 H 1 2.364 0.020 . 2 . . . . 3 GLU HB2 . 7093 1 4 . 1 1 3 3 GLU HB3 H 1 2.286 0.020 . 2 . . . . 3 GLU HB3 . 7093 1 5 . 1 1 3 3 GLU CA C 13 58.937 0.400 . 1 . . . . 3 GLU CA . 7093 1 6 . 1 1 3 3 GLU CB C 13 35.691 0.400 . 1 . . . . 3 GLU CB . 7093 1 7 . 1 1 3 3 GLU N N 15 126.963 0.400 . 1 . . . . 3 GLU N . 7093 1 8 . 1 1 4 4 LYS H H 1 8.250 0.020 . 1 . . . . 4 LYS H . 7093 1 9 . 1 1 4 4 LYS N N 15 120.801 0.400 . 1 . . . . 4 LYS N . 7093 1 10 . 1 1 5 5 LEU H H 1 7.688 0.020 . 1 . . . . 5 LEU H . 7093 1 11 . 1 1 5 5 LEU HA H 1 4.152 0.020 . 1 . . . . 5 LEU HA . 7093 1 12 . 1 1 5 5 LEU HB2 H 1 1.999 0.020 . 2 . . . . 5 LEU HB2 . 7093 1 13 . 1 1 5 5 LEU HB3 H 1 1.285 0.020 . 2 . . . . 5 LEU HB3 . 7093 1 14 . 1 1 5 5 LEU HG H 1 1.998 0.020 . 1 . . . . 5 LEU HG . 7093 1 15 . 1 1 5 5 LEU HD11 H 1 0.827 0.020 . 2 . . . . 5 LEU HD1 . 7093 1 16 . 1 1 5 5 LEU HD12 H 1 0.827 0.020 . 2 . . . . 5 LEU HD1 . 7093 1 17 . 1 1 5 5 LEU HD13 H 1 0.827 0.020 . 2 . . . . 5 LEU HD1 . 7093 1 18 . 1 1 5 5 LEU HD21 H 1 0.825 0.020 . 2 . . . . 5 LEU HD2 . 7093 1 19 . 1 1 5 5 LEU HD22 H 1 0.825 0.020 . 2 . . . . 5 LEU HD2 . 7093 1 20 . 1 1 5 5 LEU HD23 H 1 0.825 0.020 . 2 . . . . 5 LEU HD2 . 7093 1 21 . 1 1 5 5 LEU CA C 13 56.540 0.400 . 1 . . . . 5 LEU CA . 7093 1 22 . 1 1 5 5 LEU CB C 13 41.250 0.400 . 1 . . . . 5 LEU CB . 7093 1 23 . 1 1 5 5 LEU CG C 13 31.173 0.400 . 1 . . . . 5 LEU CG . 7093 1 24 . 1 1 5 5 LEU CD1 C 13 25.266 0.400 . 1 . . . . 5 LEU CD1 . 7093 1 25 . 1 1 5 5 LEU CD2 C 13 25.266 0.400 . 1 . . . . 5 LEU CD2 . 7093 1 26 . 1 1 5 5 LEU N N 15 120.596 0.400 . 1 . . . . 5 LEU N . 7093 1 27 . 1 1 6 6 ALA H H 1 7.770 0.020 . 1 . . . . 6 ALA H . 7093 1 28 . 1 1 6 6 ALA HA H 1 3.940 0.020 . 1 . . . . 6 ALA HA . 7093 1 29 . 1 1 6 6 ALA HB1 H 1 1.459 0.020 . 1 . . . . 6 ALA HB . 7093 1 30 . 1 1 6 6 ALA HB2 H 1 1.459 0.020 . 1 . . . . 6 ALA HB . 7093 1 31 . 1 1 6 6 ALA HB3 H 1 1.459 0.020 . 1 . . . . 6 ALA HB . 7093 1 32 . 1 1 6 6 ALA CA C 13 54.769 0.400 . 1 . . . . 6 ALA CA . 7093 1 33 . 1 1 6 6 ALA CB C 13 17.236 0.400 . 1 . . . . 6 ALA CB . 7093 1 34 . 1 1 6 6 ALA N N 15 122.146 0.400 . 1 . . . . 6 ALA N . 7093 1 35 . 1 1 7 7 GLU H H 1 7.959 0.020 . 1 . . . . 7 GLU H . 7093 1 36 . 1 1 7 7 GLU HA H 1 4.000 0.020 . 1 . . . . 7 GLU HA . 7093 1 37 . 1 1 7 7 GLU HB2 H 1 2.146 0.020 . 1 . . . . 7 GLU HB2 . 7093 1 38 . 1 1 7 7 GLU HB3 H 1 2.146 0.020 . 1 . . . . 7 GLU HB3 . 7093 1 39 . 1 1 7 7 GLU HG2 H 1 2.385 0.020 . 1 . . . . 7 GLU HG2 . 7093 1 40 . 1 1 7 7 GLU HG3 H 1 2.385 0.020 . 1 . . . . 7 GLU HG3 . 7093 1 41 . 1 1 7 7 GLU CA C 13 58.946 0.400 . 1 . . . . 7 GLU CA . 7093 1 42 . 1 1 7 7 GLU CB C 13 29.088 0.400 . 1 . . . . 7 GLU CB . 7093 1 43 . 1 1 7 7 GLU CG C 13 35.691 0.400 . 1 . . . . 7 GLU CG . 7093 1 44 . 1 1 7 7 GLU N N 15 119.454 0.400 . 1 . . . . 7 GLU N . 7093 1 45 . 1 1 8 8 ILE H H 1 7.932 0.020 . 1 . . . . 8 ILE H . 7093 1 46 . 1 1 8 8 ILE HA H 1 3.784 0.020 . 1 . . . . 8 ILE HA . 7093 1 47 . 1 1 8 8 ILE HB H 1 1.806 0.020 . 1 . . . . 8 ILE HB . 7093 1 48 . 1 1 8 8 ILE HG12 H 1 1.184 0.020 . 2 . . . . 8 ILE HG12 . 7093 1 49 . 1 1 8 8 ILE HG21 H 1 0.931 0.020 . 1 . . . . 8 ILE HG2 . 7093 1 50 . 1 1 8 8 ILE HG22 H 1 0.931 0.020 . 1 . . . . 8 ILE HG2 . 7093 1 51 . 1 1 8 8 ILE HG23 H 1 0.931 0.020 . 1 . . . . 8 ILE HG2 . 7093 1 52 . 1 1 8 8 ILE HD11 H 1 0.793 0.020 . 1 . . . . 8 ILE HD1 . 7093 1 53 . 1 1 8 8 ILE HD12 H 1 0.793 0.020 . 1 . . . . 8 ILE HD1 . 7093 1 54 . 1 1 8 8 ILE HD13 H 1 0.793 0.020 . 1 . . . . 8 ILE HD1 . 7093 1 55 . 1 1 8 8 ILE CA C 13 64.146 0.400 . 1 . . . . 8 ILE CA . 7093 1 56 . 1 1 8 8 ILE CB C 13 37.403 0.400 . 1 . . . . 8 ILE CB . 7093 1 57 . 1 1 8 8 ILE CG1 C 13 29.088 0.400 . 1 . . . . 8 ILE CG1 . 7093 1 58 . 1 1 8 8 ILE CG2 C 13 18.316 0.400 . 1 . . . . 8 ILE CG2 . 7093 1 59 . 1 1 8 8 ILE CD1 C 13 13.763 0.400 . 1 . . . . 8 ILE CD1 . 7093 1 60 . 1 1 8 8 ILE N N 15 122.206 0.400 . 1 . . . . 8 ILE N . 7093 1 61 . 1 1 9 9 ARG H H 1 8.290 0.020 . 1 . . . . 9 ARG H . 7093 1 62 . 1 1 9 9 ARG HA H 1 3.828 0.020 . 1 . . . . 9 ARG HA . 7093 1 63 . 1 1 9 9 ARG HB2 H 1 1.887 0.020 . 2 . . . . 9 ARG HB2 . 7093 1 64 . 1 1 9 9 ARG HB3 H 1 1.822 0.020 . 2 . . . . 9 ARG HB3 . 7093 1 65 . 1 1 9 9 ARG HG2 H 1 1.642 0.020 . 2 . . . . 9 ARG HG2 . 7093 1 66 . 1 1 9 9 ARG HG3 H 1 1.293 0.020 . 2 . . . . 9 ARG HG3 . 7093 1 67 . 1 1 9 9 ARG HD2 H 1 2.883 0.020 . 2 . . . . 9 ARG HD2 . 7093 1 68 . 1 1 9 9 ARG HD3 H 1 2.610 0.020 . 2 . . . . 9 ARG HD3 . 7093 1 69 . 1 1 9 9 ARG HE H 1 9.423 0.020 . 1 . . . . 9 ARG HE . 7093 1 70 . 1 1 9 9 ARG HH21 H 1 7.736 0.020 . 2 . . . . 9 ARG HH21 . 7093 1 71 . 1 1 9 9 ARG HH22 H 1 10.175 0.020 . 2 . . . . 9 ARG HH22 . 7093 1 72 . 1 1 9 9 ARG CA C 13 59.979 0.400 . 1 . . . . 9 ARG CA . 7093 1 73 . 1 1 9 9 ARG CB C 13 32.216 0.400 . 1 . . . . 9 ARG CB . 7093 1 74 . 1 1 9 9 ARG CG C 13 28.036 0.400 . 1 . . . . 9 ARG CG . 7093 1 75 . 1 1 9 9 ARG CD C 13 44.030 0.400 . 1 . . . . 9 ARG CD . 7093 1 76 . 1 1 9 9 ARG N N 15 120.859 0.400 . 1 . . . . 9 ARG N . 7093 1 77 . 1 1 9 9 ARG NE N 15 84.925 0.400 . 1 . . . . 9 ARG NE . 7093 1 78 . 1 1 9 9 ARG NH2 N 15 76.511 0.400 . 1 . . . . 9 ARG NH2 . 7093 1 79 . 1 1 10 10 LYS H H 1 7.777 0.020 . 1 . . . . 10 LYS H . 7093 1 80 . 1 1 10 10 LYS HA H 1 3.999 0.020 . 1 . . . . 10 LYS HA . 7093 1 81 . 1 1 10 10 LYS HB2 H 1 1.933 0.020 . 1 . . . . 10 LYS HB2 . 7093 1 82 . 1 1 10 10 LYS HB3 H 1 1.933 0.020 . 1 . . . . 10 LYS HB3 . 7093 1 83 . 1 1 10 10 LYS HE2 H 1 2.938 0.020 . 1 . . . . 10 LYS HE2 . 7093 1 84 . 1 1 10 10 LYS HE3 H 1 2.938 0.020 . 1 . . . . 10 LYS HE3 . 7093 1 85 . 1 1 10 10 LYS CA C 13 58.937 0.400 . 1 . . . . 10 LYS CA . 7093 1 86 . 1 1 10 10 LYS CB C 13 31.521 0.400 . 1 . . . . 10 LYS CB . 7093 1 87 . 1 1 10 10 LYS CE C 13 41.571 0.400 . 1 . . . . 10 LYS CE . 7093 1 88 . 1 1 10 10 LYS N N 15 120.929 0.400 . 1 . . . . 10 LYS N . 7093 1 89 . 1 1 11 11 LYS H H 1 7.401 0.020 . 1 . . . . 11 LYS H . 7093 1 90 . 1 1 11 11 LYS HA H 1 4.110 0.020 . 1 . . . . 11 LYS HA . 7093 1 91 . 1 1 11 11 LYS HB2 H 1 2.122 0.020 . 1 . . . . 11 LYS HB2 . 7093 1 92 . 1 1 11 11 LYS HB3 H 1 2.122 0.020 . 1 . . . . 11 LYS HB3 . 7093 1 93 . 1 1 11 11 LYS HG2 H 1 1.626 0.020 . 2 . . . . 11 LYS HG2 . 7093 1 94 . 1 1 11 11 LYS HG3 H 1 1.444 0.020 . 2 . . . . 11 LYS HG3 . 7093 1 95 . 1 1 11 11 LYS HD2 H 1 1.634 0.020 . 1 . . . . 11 LYS HD2 . 7093 1 96 . 1 1 11 11 LYS HD3 H 1 1.634 0.020 . 1 . . . . 11 LYS HD3 . 7093 1 97 . 1 1 11 11 LYS HE2 H 1 2.920 0.020 . 1 . . . . 11 LYS HE2 . 7093 1 98 . 1 1 11 11 LYS HE3 H 1 2.920 0.020 . 1 . . . . 11 LYS HE3 . 7093 1 99 . 1 1 11 11 LYS CA C 13 58.972 0.400 . 1 . . . . 11 LYS CA . 7093 1 100 . 1 1 11 11 LYS CB C 13 31.173 0.400 . 1 . . . . 11 LYS CB . 7093 1 101 . 1 1 11 11 LYS CG C 13 24.918 0.400 . 1 . . . . 11 LYS CG . 7093 1 102 . 1 1 11 11 LYS CD C 13 28.741 0.400 . 1 . . . . 11 LYS CD . 7093 1 103 . 1 1 11 11 LYS CE C 13 41.945 0.400 . 1 . . . . 11 LYS CE . 7093 1 104 . 1 1 11 11 LYS N N 15 121.273 0.400 . 1 . . . . 11 LYS N . 7093 1 105 . 1 1 12 12 ILE H H 1 8.403 0.020 . 1 . . . . 12 ILE H . 7093 1 106 . 1 1 12 12 ILE HA H 1 3.471 0.020 . 1 . . . . 12 ILE HA . 7093 1 107 . 1 1 12 12 ILE HB H 1 1.819 0.020 . 1 . . . . 12 ILE HB . 7093 1 108 . 1 1 12 12 ILE HG12 H 1 1.954 0.020 . 2 . . . . 12 ILE HG12 . 7093 1 109 . 1 1 12 12 ILE HG13 H 1 1.040 0.020 . 2 . . . . 12 ILE HG13 . 7093 1 110 . 1 1 12 12 ILE HG21 H 1 1.037 0.020 . 1 . . . . 12 ILE HG2 . 7093 1 111 . 1 1 12 12 ILE HG22 H 1 1.037 0.020 . 1 . . . . 12 ILE HG2 . 7093 1 112 . 1 1 12 12 ILE HG23 H 1 1.037 0.020 . 1 . . . . 12 ILE HG2 . 7093 1 113 . 1 1 12 12 ILE HD11 H 1 0.754 0.020 . 1 . . . . 12 ILE HD1 . 7093 1 114 . 1 1 12 12 ILE HD12 H 1 0.754 0.020 . 1 . . . . 12 ILE HD1 . 7093 1 115 . 1 1 12 12 ILE HD13 H 1 0.754 0.020 . 1 . . . . 12 ILE HD1 . 7093 1 116 . 1 1 12 12 ILE CA C 13 65.906 0.400 . 1 . . . . 12 ILE CA . 7093 1 117 . 1 1 12 12 ILE CB C 13 37.776 0.400 . 1 . . . . 12 ILE CB . 7093 1 118 . 1 1 12 12 ILE CG2 C 13 16.542 0.400 . 1 . . . . 12 ILE CG2 . 7093 1 119 . 1 1 12 12 ILE CD1 C 13 12.326 0.400 . 1 . . . . 12 ILE CD1 . 7093 1 120 . 1 1 12 12 ILE N N 15 122.726 0.400 . 1 . . . . 12 ILE N . 7093 1 121 . 1 1 13 13 ASP H H 1 8.531 0.020 . 1 . . . . 13 ASP H . 7093 1 122 . 1 1 13 13 ASP HA H 1 4.539 0.020 . 1 . . . . 13 ASP HA . 7093 1 123 . 1 1 13 13 ASP HB2 H 1 2.969 0.020 . 2 . . . . 13 ASP HB2 . 7093 1 124 . 1 1 13 13 ASP HB3 H 1 2.523 0.020 . 2 . . . . 13 ASP HB3 . 7093 1 125 . 1 1 13 13 ASP CA C 13 56.540 0.400 . 1 . . . . 13 ASP CA . 7093 1 126 . 1 1 13 13 ASP CB C 13 39.165 0.400 . 1 . . . . 13 ASP CB . 7093 1 127 . 1 1 13 13 ASP N N 15 120.031 0.400 . 1 . . . . 13 ASP N . 7093 1 128 . 1 1 14 14 GLU H H 1 7.602 0.020 . 1 . . . . 14 GLU H . 7093 1 129 . 1 1 14 14 GLU HA H 1 4.148 0.020 . 1 . . . . 14 GLU HA . 7093 1 130 . 1 1 14 14 GLU HB2 H 1 2.169 0.020 . 1 . . . . 14 GLU HB2 . 7093 1 131 . 1 1 14 14 GLU HB3 H 1 2.169 0.020 . 1 . . . . 14 GLU HB3 . 7093 1 132 . 1 1 14 14 GLU HG2 H 1 2.455 0.020 . 2 . . . . 14 GLU HG2 . 7093 1 133 . 1 1 14 14 GLU HG3 H 1 2.263 0.020 . 2 . . . . 14 GLU HG3 . 7093 1 134 . 1 1 14 14 GLU CA C 13 58.625 0.400 . 1 . . . . 14 GLU CA . 7093 1 135 . 1 1 14 14 GLU CG C 13 35.691 0.400 . 1 . . . . 14 GLU CG . 7093 1 136 . 1 1 14 14 GLU N N 15 120.328 0.400 . 1 . . . . 14 GLU N . 7093 1 137 . 1 1 15 15 ILE H H 1 8.079 0.020 . 1 . . . . 15 ILE H . 7093 1 138 . 1 1 15 15 ILE HA H 1 3.574 0.020 . 1 . . . . 15 ILE HA . 7093 1 139 . 1 1 15 15 ILE HB H 1 2.013 0.020 . 1 . . . . 15 ILE HB . 7093 1 140 . 1 1 15 15 ILE HG12 H 1 1.777 0.020 . 2 . . . . 15 ILE HG12 . 7093 1 141 . 1 1 15 15 ILE HG13 H 1 0.987 0.020 . 2 . . . . 15 ILE HG13 . 7093 1 142 . 1 1 15 15 ILE HG21 H 1 0.986 0.020 . 1 . . . . 15 ILE HG2 . 7093 1 143 . 1 1 15 15 ILE HG22 H 1 0.986 0.020 . 1 . . . . 15 ILE HG2 . 7093 1 144 . 1 1 15 15 ILE HG23 H 1 0.986 0.020 . 1 . . . . 15 ILE HG2 . 7093 1 145 . 1 1 15 15 ILE HD11 H 1 0.734 0.020 . 1 . . . . 15 ILE HD1 . 7093 1 146 . 1 1 15 15 ILE HD12 H 1 0.734 0.020 . 1 . . . . 15 ILE HD1 . 7093 1 147 . 1 1 15 15 ILE HD13 H 1 0.734 0.020 . 1 . . . . 15 ILE HD1 . 7093 1 148 . 1 1 15 15 ILE CA C 13 65.228 0.400 . 1 . . . . 15 ILE CA . 7093 1 149 . 1 1 15 15 ILE CB C 13 38.123 0.400 . 1 . . . . 15 ILE CB . 7093 1 150 . 1 1 15 15 ILE CG1 C 13 29.436 0.400 . 1 . . . . 15 ILE CG1 . 7093 1 151 . 1 1 15 15 ILE CG2 C 13 17.621 0.400 . 1 . . . . 15 ILE CG2 . 7093 1 152 . 1 1 15 15 ILE CD1 C 13 14.146 0.400 . 1 . . . . 15 ILE CD1 . 7093 1 153 . 1 1 15 15 ILE N N 15 124.300 0.400 . 1 . . . . 15 ILE N . 7093 1 154 . 1 1 16 16 ASP H H 1 9.367 0.020 . 1 . . . . 16 ASP H . 7093 1 155 . 1 1 16 16 ASP HA H 1 4.574 0.020 . 1 . . . . 16 ASP HA . 7093 1 156 . 1 1 16 16 ASP HB2 H 1 2.564 0.020 . 2 . . . . 16 ASP HB2 . 7093 1 157 . 1 1 16 16 ASP HB3 H 1 2.118 0.020 . 2 . . . . 16 ASP HB3 . 7093 1 158 . 1 1 16 16 ASP CA C 13 58.277 0.400 . 1 . . . . 16 ASP CA . 7093 1 159 . 1 1 16 16 ASP CB C 13 39.165 0.400 . 1 . . . . 16 ASP CB . 7093 1 160 . 1 1 16 16 ASP N N 15 125.542 0.400 . 1 . . . . 16 ASP N . 7093 1 161 . 1 1 17 17 ASN H H 1 7.650 0.020 . 1 . . . . 17 ASN H . 7093 1 162 . 1 1 17 17 ASN HA H 1 4.253 0.020 . 1 . . . . 17 ASN HA . 7093 1 163 . 1 1 17 17 ASN HB2 H 1 2.845 0.020 . 1 . . . . 17 ASN HB2 . 7093 1 164 . 1 1 17 17 ASN HB3 H 1 2.845 0.020 . 1 . . . . 17 ASN HB3 . 7093 1 165 . 1 1 17 17 ASN HD21 H 1 7.484 0.020 . 2 . . . . 17 ASN HD21 . 7093 1 166 . 1 1 17 17 ASN HD22 H 1 7.018 0.020 . 2 . . . . 17 ASN HD22 . 7093 1 167 . 1 1 17 17 ASN CA C 13 55.498 0.400 . 1 . . . . 17 ASN CA . 7093 1 168 . 1 1 17 17 ASN CB C 13 38.470 0.400 . 1 . . . . 17 ASN CB . 7093 1 169 . 1 1 17 17 ASN N N 15 116.538 0.400 . 1 . . . . 17 ASN N . 7093 1 170 . 1 1 17 17 ASN ND2 N 15 112.604 0.400 . 1 . . . . 17 ASN ND2 . 7093 1 171 . 1 1 18 18 LYS H H 1 7.615 0.020 . 1 . . . . 18 LYS H . 7093 1 172 . 1 1 18 18 LYS HA H 1 3.912 0.020 . 1 . . . . 18 LYS HA . 7093 1 173 . 1 1 18 18 LYS HB2 H 1 1.852 0.020 . 1 . . . . 18 LYS HB2 . 7093 1 174 . 1 1 18 18 LYS HB3 H 1 1.852 0.020 . 1 . . . . 18 LYS HB3 . 7093 1 175 . 1 1 18 18 LYS HG2 H 1 1.841 0.020 . 2 . . . . 18 LYS HG2 . 7093 1 176 . 1 1 18 18 LYS HG3 H 1 1.385 0.020 . 2 . . . . 18 LYS HG3 . 7093 1 177 . 1 1 18 18 LYS HD2 H 1 2.164 0.020 . 1 . . . . 18 LYS HD2 . 7093 1 178 . 1 1 18 18 LYS HD3 H 1 2.164 0.020 . 1 . . . . 18 LYS HD3 . 7093 1 179 . 1 1 18 18 LYS HE2 H 1 2.932 0.020 . 1 . . . . 18 LYS HE2 . 7093 1 180 . 1 1 18 18 LYS HE3 H 1 2.932 0.020 . 1 . . . . 18 LYS HE3 . 7093 1 181 . 1 1 18 18 LYS CA C 13 59.667 0.400 . 1 . . . . 18 LYS CA . 7093 1 182 . 1 1 18 18 LYS CB C 13 33.258 0.400 . 1 . . . . 18 LYS CB . 7093 1 183 . 1 1 18 18 LYS CG C 13 25.961 0.400 . 1 . . . . 18 LYS CG . 7093 1 184 . 1 1 18 18 LYS CD C 13 28.741 0.400 . 1 . . . . 18 LYS CD . 7093 1 185 . 1 1 18 18 LYS CE C 13 41.945 0.400 . 1 . . . . 18 LYS CE . 7093 1 186 . 1 1 18 18 LYS N N 15 118.747 0.400 . 1 . . . . 18 LYS N . 7093 1 187 . 1 1 19 19 ILE H H 1 9.084 0.020 . 1 . . . . 19 ILE H . 7093 1 188 . 1 1 19 19 ILE HA H 1 3.442 0.020 . 1 . . . . 19 ILE HA . 7093 1 189 . 1 1 19 19 ILE HB H 1 2.198 0.020 . 1 . . . . 19 ILE HB . 7093 1 190 . 1 1 19 19 ILE HG12 H 1 2.084 0.020 . 2 . . . . 19 ILE HG12 . 7093 1 191 . 1 1 19 19 ILE HG13 H 1 2.001 0.020 . 2 . . . . 19 ILE HG13 . 7093 1 192 . 1 1 19 19 ILE HG21 H 1 0.792 0.020 . 1 . . . . 19 ILE HG2 . 7093 1 193 . 1 1 19 19 ILE HG22 H 1 0.792 0.020 . 1 . . . . 19 ILE HG2 . 7093 1 194 . 1 1 19 19 ILE HG23 H 1 0.792 0.020 . 1 . . . . 19 ILE HG2 . 7093 1 195 . 1 1 19 19 ILE HD11 H 1 0.634 0.020 . 1 . . . . 19 ILE HD1 . 7093 1 196 . 1 1 19 19 ILE HD12 H 1 0.634 0.020 . 1 . . . . 19 ILE HD1 . 7093 1 197 . 1 1 19 19 ILE HD13 H 1 0.634 0.020 . 1 . . . . 19 ILE HD1 . 7093 1 198 . 1 1 19 19 ILE CA C 13 65.909 0.400 . 1 . . . . 19 ILE CA . 7093 1 199 . 1 1 19 19 ILE CB C 13 37.776 0.400 . 1 . . . . 19 ILE CB . 7093 1 200 . 1 1 19 19 ILE CG1 C 13 31.521 0.400 . 1 . . . . 19 ILE CG1 . 7093 1 201 . 1 1 19 19 ILE CG2 C 13 13.763 0.400 . 1 . . . . 19 ILE CG2 . 7093 1 202 . 1 1 19 19 ILE CD1 C 13 16.578 0.400 . 1 . . . . 19 ILE CD1 . 7093 1 203 . 1 1 19 19 ILE N N 15 122.977 0.400 . 1 . . . . 19 ILE N . 7093 1 204 . 1 1 20 20 LEU H H 1 7.809 0.020 . 1 . . . . 20 LEU H . 7093 1 205 . 1 1 20 20 LEU HA H 1 4.165 0.020 . 1 . . . . 20 LEU HA . 7093 1 206 . 1 1 20 20 LEU HB2 H 1 1.856 0.020 . 2 . . . . 20 LEU HB2 . 7093 1 207 . 1 1 20 20 LEU HB3 H 1 1.640 0.020 . 2 . . . . 20 LEU HB3 . 7093 1 208 . 1 1 20 20 LEU HG H 1 1.885 0.020 . 1 . . . . 20 LEU HG . 7093 1 209 . 1 1 20 20 LEU HD11 H 1 1.031 0.020 . 2 . . . . 20 LEU HD1 . 7093 1 210 . 1 1 20 20 LEU HD12 H 1 1.031 0.020 . 2 . . . . 20 LEU HD1 . 7093 1 211 . 1 1 20 20 LEU HD13 H 1 1.031 0.020 . 2 . . . . 20 LEU HD1 . 7093 1 212 . 1 1 20 20 LEU HD21 H 1 1.032 0.020 . 2 . . . . 20 LEU HD2 . 7093 1 213 . 1 1 20 20 LEU HD22 H 1 1.032 0.020 . 2 . . . . 20 LEU HD2 . 7093 1 214 . 1 1 20 20 LEU HD23 H 1 1.032 0.020 . 2 . . . . 20 LEU HD2 . 7093 1 215 . 1 1 20 20 LEU CA C 13 57.235 0.400 . 1 . . . . 20 LEU CA . 7093 1 216 . 1 1 20 20 LEU CB C 13 41.945 0.400 . 1 . . . . 20 LEU CB . 7093 1 217 . 1 1 20 20 LEU CG C 13 27.351 0.400 . 1 . . . . 20 LEU CG . 7093 1 218 . 1 1 20 20 LEU CD1 C 13 24.918 0.400 . 1 . . . . 20 LEU CD1 . 7093 1 219 . 1 1 20 20 LEU CD2 C 13 24.918 0.400 . 1 . . . . 20 LEU CD2 . 7093 1 220 . 1 1 20 20 LEU N N 15 118.995 0.400 . 1 . . . . 20 LEU N . 7093 1 221 . 1 1 22 22 ALA H H 1 7.938 0.020 . 1 . . . . 22 ALA H . 7093 1 222 . 1 1 22 22 ALA HA H 1 4.160 0.020 . 1 . . . . 22 ALA HA . 7093 1 223 . 1 1 22 22 ALA HB1 H 1 1.512 0.020 . 1 . . . . 22 ALA HB . 7093 1 224 . 1 1 22 22 ALA HB2 H 1 1.512 0.020 . 1 . . . . 22 ALA HB . 7093 1 225 . 1 1 22 22 ALA HB3 H 1 1.512 0.020 . 1 . . . . 22 ALA HB . 7093 1 226 . 1 1 22 22 ALA CA C 13 54.769 0.400 . 1 . . . . 22 ALA CA . 7093 1 227 . 1 1 22 22 ALA CB C 13 17.236 0.400 . 1 . . . . 22 ALA CB . 7093 1 228 . 1 1 22 22 ALA N N 15 121.003 0.400 . 1 . . . . 22 ALA N . 7093 1 229 . 1 1 23 23 ARG H H 1 7.736 0.020 . 1 . . . . 23 ARG H . 7093 1 230 . 1 1 23 23 ARG HA H 1 4.001 0.020 . 1 . . . . 23 ARG HA . 7093 1 231 . 1 1 23 23 ARG HB2 H 1 2.064 0.020 . 1 . . . . 23 ARG HB2 . 7093 1 232 . 1 1 23 23 ARG HB3 H 1 2.064 0.020 . 1 . . . . 23 ARG HB3 . 7093 1 233 . 1 1 23 23 ARG HE H 1 7.261 0.020 . 1 . . . . 23 ARG HE . 7093 1 234 . 1 1 23 23 ARG CA C 13 58.955 0.400 . 1 . . . . 23 ARG CA . 7093 1 235 . 1 1 23 23 ARG CB C 13 29.436 0.400 . 1 . . . . 23 ARG CB . 7093 1 236 . 1 1 23 23 ARG N N 15 121.678 0.400 . 1 . . . . 23 ARG N . 7093 1 237 . 1 1 23 23 ARG NE N 15 85.745 0.400 . 1 . . . . 23 ARG NE . 7093 1 238 . 1 1 24 24 TRP H H 1 8.307 0.020 . 1 . . . . 24 TRP H . 7093 1 239 . 1 1 24 24 TRP HA H 1 3.612 0.020 . 1 . . . . 24 TRP HA . 7093 1 240 . 1 1 24 24 TRP HB2 H 1 3.423 0.020 . 2 . . . . 24 TRP HB2 . 7093 1 241 . 1 1 24 24 TRP HB3 H 1 3.236 0.020 . 2 . . . . 24 TRP HB3 . 7093 1 242 . 1 1 24 24 TRP HD1 H 1 7.309 0.020 . 1 . . . . 24 TRP HD1 . 7093 1 243 . 1 1 24 24 TRP HE1 H 1 10.335 0.020 . 1 . . . . 24 TRP HE1 . 7093 1 244 . 1 1 24 24 TRP HE3 H 1 7.663 0.020 . 1 . . . . 24 TRP HE3 . 7093 1 245 . 1 1 24 24 TRP HZ2 H 1 7.471 0.020 . 1 . . . . 24 TRP HZ2 . 7093 1 246 . 1 1 24 24 TRP HZ3 H 1 7.103 0.020 . 1 . . . . 24 TRP HZ3 . 7093 1 247 . 1 1 24 24 TRP HH2 H 1 7.201 0.020 . 1 . . . . 24 TRP HH2 . 7093 1 248 . 1 1 24 24 TRP CA C 13 59.667 0.400 . 1 . . . . 24 TRP CA . 7093 1 249 . 1 1 24 24 TRP CB C 13 25.613 0.400 . 1 . . . . 24 TRP CB . 7093 1 250 . 1 1 24 24 TRP CD1 C 13 126.730 0.400 . 1 . . . . 24 TRP CD1 . 7093 1 251 . 1 1 24 24 TRP CE3 C 13 120.626 0.400 . 1 . . . . 24 TRP CE3 . 7093 1 252 . 1 1 24 24 TRP CZ2 C 13 113.828 0.400 . 1 . . . . 24 TRP CZ2 . 7093 1 253 . 1 1 24 24 TRP CZ3 C 13 120.626 0.400 . 1 . . . . 24 TRP CZ3 . 7093 1 254 . 1 1 24 24 TRP CH2 C 13 123.517 0.400 . 1 . . . . 24 TRP CH2 . 7093 1 255 . 1 1 24 24 TRP N N 15 124.172 0.400 . 1 . . . . 24 TRP N . 7093 1 256 . 1 1 24 24 TRP NE1 N 15 130.367 0.400 . 1 . . . . 24 TRP NE1 . 7093 1 257 . 1 1 26 26 TRP HD1 H 1 7.248 0.020 . 1 . . . . 26 TRP HD1 . 7093 1 258 . 1 1 26 26 TRP HE1 H 1 10.287 0.020 . 1 . . . . 26 TRP HE1 . 7093 1 259 . 1 1 26 26 TRP HE3 H 1 7.339 0.020 . 1 . . . . 26 TRP HE3 . 7093 1 260 . 1 1 26 26 TRP HZ2 H 1 7.423 0.020 . 1 . . . . 26 TRP HZ2 . 7093 1 261 . 1 1 26 26 TRP HZ3 H 1 6.995 0.020 . 1 . . . . 26 TRP HZ3 . 7093 1 262 . 1 1 26 26 TRP HH2 H 1 7.139 0.020 . 1 . . . . 26 TRP HH2 . 7093 1 263 . 1 1 26 26 TRP CD1 C 13 126.017 0.400 . 1 . . . . 26 TRP CD1 . 7093 1 264 . 1 1 26 26 TRP CE3 C 13 119.688 0.400 . 1 . . . . 26 TRP CE3 . 7093 1 265 . 1 1 26 26 TRP CZ2 C 13 113.828 0.400 . 1 . . . . 26 TRP CZ2 . 7093 1 266 . 1 1 26 26 TRP CZ3 C 13 121.095 0.400 . 1 . . . . 26 TRP CZ3 . 7093 1 267 . 1 1 26 26 TRP CH2 C 13 123.673 0.400 . 1 . . . . 26 TRP CH2 . 7093 1 268 . 1 1 26 26 TRP NE1 N 15 131.409 0.400 . 1 . . . . 26 TRP NE1 . 7093 1 269 . 1 1 27 27 ALA HA H 1 4.324 0.020 . 1 . . . . 27 ALA HA . 7093 1 270 . 1 1 27 27 ALA HB1 H 1 1.451 0.020 . 1 . . . . 27 ALA HB . 7093 1 271 . 1 1 27 27 ALA HB2 H 1 1.451 0.020 . 1 . . . . 27 ALA HB . 7093 1 272 . 1 1 27 27 ALA HB3 H 1 1.451 0.020 . 1 . . . . 27 ALA HB . 7093 1 273 . 1 1 27 27 ALA CA C 13 52.370 0.400 . 1 . . . . 27 ALA CA . 7093 1 274 . 1 1 27 27 ALA CB C 13 19.358 0.400 . 1 . . . . 27 ALA CB . 7093 1 275 . 1 1 30 30 LEU HD11 H 1 0.909 0.020 . 2 . . . . 30 LEU HD1 . 7093 1 276 . 1 1 30 30 LEU HD12 H 1 0.909 0.020 . 2 . . . . 30 LEU HD1 . 7093 1 277 . 1 1 30 30 LEU HD13 H 1 0.909 0.020 . 2 . . . . 30 LEU HD1 . 7093 1 278 . 1 1 30 30 LEU HD21 H 1 0.759 0.020 . 2 . . . . 30 LEU HD2 . 7093 1 279 . 1 1 30 30 LEU HD22 H 1 0.759 0.020 . 2 . . . . 30 LEU HD2 . 7093 1 280 . 1 1 30 30 LEU HD23 H 1 0.759 0.020 . 2 . . . . 30 LEU HD2 . 7093 1 281 . 1 1 31 31 ILE HG21 H 1 0.216 0.020 . 1 . . . . 31 ILE HG2 . 7093 1 282 . 1 1 31 31 ILE HG22 H 1 0.216 0.020 . 1 . . . . 31 ILE HG2 . 7093 1 283 . 1 1 31 31 ILE HG23 H 1 0.216 0.020 . 1 . . . . 31 ILE HG2 . 7093 1 284 . 1 1 31 31 ILE CG2 C 13 15.883 0.400 . 1 . . . . 31 ILE CG2 . 7093 1 285 . 1 1 33 33 GLU H H 1 8.298 0.020 . 1 . . . . 33 GLU H . 7093 1 286 . 1 1 33 33 GLU HB2 H 1 1.972 0.020 . 1 . . . . 33 GLU HB2 . 7093 1 287 . 1 1 33 33 GLU HB3 H 1 1.972 0.020 . 1 . . . . 33 GLU HB3 . 7093 1 288 . 1 1 33 33 GLU CB C 13 31.521 0.400 . 1 . . . . 33 GLU CB . 7093 1 289 . 1 1 34 34 ARG HE H 1 7.136 0.020 . 1 . . . . 34 ARG HE . 7093 1 290 . 1 1 34 34 ARG NE N 15 84.925 0.400 . 1 . . . . 34 ARG NE . 7093 1 291 . 1 1 35 35 ASN H H 1 8.549 0.020 . 1 . . . . 35 ASN H . 7093 1 292 . 1 1 35 35 ASN HD21 H 1 7.221 0.020 . 2 . . . . 35 ASN HD21 . 7093 1 293 . 1 1 35 35 ASN HD22 H 1 6.647 0.020 . 2 . . . . 35 ASN HD22 . 7093 1 294 . 1 1 35 35 ASN N N 15 115.768 0.400 . 1 . . . . 35 ASN N . 7093 1 295 . 1 1 35 35 ASN ND2 N 15 111.598 0.400 . 1 . . . . 35 ASN ND2 . 7093 1 296 . 1 1 36 36 SER H H 1 8.309 0.020 . 1 . . . . 36 SER H . 7093 1 297 . 1 1 36 36 SER HA H 1 4.277 0.020 . 1 . . . . 36 SER HA . 7093 1 298 . 1 1 36 36 SER HB2 H 1 4.085 0.020 . 2 . . . . 36 SER HB2 . 7093 1 299 . 1 1 36 36 SER HB3 H 1 4.051 0.020 . 2 . . . . 36 SER HB3 . 7093 1 300 . 1 1 36 36 SER CA C 13 61.057 0.400 . 1 . . . . 36 SER CA . 7093 1 301 . 1 1 36 36 SER CB C 13 62.447 0.400 . 1 . . . . 36 SER CB . 7093 1 302 . 1 1 36 36 SER N N 15 118.770 0.400 . 1 . . . . 36 SER N . 7093 1 303 . 1 1 37 37 LEU H H 1 7.215 0.020 . 1 . . . . 37 LEU H . 7093 1 304 . 1 1 37 37 LEU HA H 1 4.466 0.020 . 1 . . . . 37 LEU HA . 7093 1 305 . 1 1 37 37 LEU HB2 H 1 1.984 0.020 . 2 . . . . 37 LEU HB2 . 7093 1 306 . 1 1 37 37 LEU HB3 H 1 1.425 0.020 . 2 . . . . 37 LEU HB3 . 7093 1 307 . 1 1 37 37 LEU HG H 1 1.893 0.020 . 1 . . . . 37 LEU HG . 7093 1 308 . 1 1 37 37 LEU HD11 H 1 0.890 0.020 . 2 . . . . 37 LEU HD1 . 7093 1 309 . 1 1 37 37 LEU HD12 H 1 0.890 0.020 . 2 . . . . 37 LEU HD1 . 7093 1 310 . 1 1 37 37 LEU HD13 H 1 0.890 0.020 . 2 . . . . 37 LEU HD1 . 7093 1 311 . 1 1 37 37 LEU HD21 H 1 0.816 0.020 . 2 . . . . 37 LEU HD2 . 7093 1 312 . 1 1 37 37 LEU HD22 H 1 0.816 0.020 . 2 . . . . 37 LEU HD2 . 7093 1 313 . 1 1 37 37 LEU HD23 H 1 0.816 0.020 . 2 . . . . 37 LEU HD2 . 7093 1 314 . 1 1 37 37 LEU CA C 13 55.498 0.400 . 1 . . . . 37 LEU CA . 7093 1 315 . 1 1 37 37 LEU CB C 13 40.903 0.400 . 1 . . . . 37 LEU CB . 7093 1 316 . 1 1 37 37 LEU CG C 13 26.308 0.400 . 1 . . . . 37 LEU CG . 7093 1 317 . 1 1 37 37 LEU CD1 C 13 22.486 0.400 . 1 . . . . 37 LEU CD1 . 7093 1 318 . 1 1 37 37 LEU CD2 C 13 26.308 0.400 . 1 . . . . 37 LEU CD2 . 7093 1 319 . 1 1 37 37 LEU N N 15 120.901 0.400 . 1 . . . . 37 LEU N . 7093 1 320 . 1 1 38 38 ALA H H 1 7.695 0.020 . 1 . . . . 38 ALA H . 7093 1 321 . 1 1 38 38 ALA HA H 1 4.042 0.020 . 1 . . . . 38 ALA HA . 7093 1 322 . 1 1 38 38 ALA HB1 H 1 1.542 0.020 . 1 . . . . 38 ALA HB . 7093 1 323 . 1 1 38 38 ALA HB2 H 1 1.542 0.020 . 1 . . . . 38 ALA HB . 7093 1 324 . 1 1 38 38 ALA HB3 H 1 1.542 0.020 . 1 . . . . 38 ALA HB . 7093 1 325 . 1 1 38 38 ALA CA C 13 55.131 0.400 . 1 . . . . 38 ALA CA . 7093 1 326 . 1 1 38 38 ALA CB C 13 20.054 0.400 . 1 . . . . 38 ALA CB . 7093 1 327 . 1 1 38 38 ALA N N 15 122.111 0.400 . 1 . . . . 38 ALA N . 7093 1 328 . 1 1 39 39 LYS H H 1 7.498 0.020 . 1 . . . . 39 LYS H . 7093 1 329 . 1 1 39 39 LYS HA H 1 3.301 0.020 . 1 . . . . 39 LYS HA . 7093 1 330 . 1 1 39 39 LYS HB2 H 1 1.468 0.020 . 2 . . . . 39 LYS HB2 . 7093 1 331 . 1 1 39 39 LYS HB3 H 1 1.376 0.020 . 2 . . . . 39 LYS HB3 . 7093 1 332 . 1 1 39 39 LYS HG2 H 1 1.026 0.020 . 2 . . . . 39 LYS HG2 . 7093 1 333 . 1 1 39 39 LYS HG3 H 1 0.994 0.020 . 2 . . . . 39 LYS HG3 . 7093 1 334 . 1 1 39 39 LYS HD2 H 1 2.178 0.020 . 2 . . . . 39 LYS HD2 . 7093 1 335 . 1 1 39 39 LYS HD3 H 1 1.496 0.020 . 2 . . . . 39 LYS HD3 . 7093 1 336 . 1 1 39 39 LYS HE2 H 1 2.911 0.020 . 1 . . . . 39 LYS HE2 . 7093 1 337 . 1 1 39 39 LYS HE3 H 1 2.911 0.020 . 1 . . . . 39 LYS HE3 . 7093 1 338 . 1 1 39 39 LYS CA C 13 58.972 0.400 . 1 . . . . 39 LYS CA . 7093 1 339 . 1 1 39 39 LYS CB C 13 31.173 0.400 . 1 . . . . 39 LYS CB . 7093 1 340 . 1 1 39 39 LYS CG C 13 23.528 0.400 . 1 . . . . 39 LYS CG . 7093 1 341 . 1 1 39 39 LYS CD C 13 29.088 0.400 . 1 . . . . 39 LYS CD . 7093 1 342 . 1 1 39 39 LYS CE C 13 41.571 0.400 . 1 . . . . 39 LYS CE . 7093 1 343 . 1 1 39 39 LYS N N 15 116.872 0.400 . 1 . . . . 39 LYS N . 7093 1 344 . 1 1 40 40 ASP H H 1 7.301 0.020 . 1 . . . . 40 ASP H . 7093 1 345 . 1 1 40 40 ASP HA H 1 4.220 0.020 . 1 . . . . 40 ASP HA . 7093 1 346 . 1 1 40 40 ASP HB2 H 1 2.661 0.020 . 2 . . . . 40 ASP HB2 . 7093 1 347 . 1 1 40 40 ASP HB3 H 1 2.499 0.020 . 2 . . . . 40 ASP HB3 . 7093 1 348 . 1 1 40 40 ASP CA C 13 56.192 0.400 . 1 . . . . 40 ASP CA . 7093 1 349 . 1 1 40 40 ASP CB C 13 40.208 0.400 . 1 . . . . 40 ASP CB . 7093 1 350 . 1 1 40 40 ASP N N 15 119.593 0.400 . 1 . . . . 40 ASP N . 7093 1 351 . 1 1 41 41 VAL H H 1 8.297 0.020 . 1 . . . . 41 VAL H . 7093 1 352 . 1 1 41 41 VAL HA H 1 3.455 0.020 . 1 . . . . 41 VAL HA . 7093 1 353 . 1 1 41 41 VAL HB H 1 1.997 0.020 . 1 . . . . 41 VAL HB . 7093 1 354 . 1 1 41 41 VAL HG11 H 1 0.931 0.020 . 2 . . . . 41 VAL HG1 . 7093 1 355 . 1 1 41 41 VAL HG12 H 1 0.931 0.020 . 2 . . . . 41 VAL HG1 . 7093 1 356 . 1 1 41 41 VAL HG13 H 1 0.931 0.020 . 2 . . . . 41 VAL HG1 . 7093 1 357 . 1 1 41 41 VAL HG21 H 1 0.825 0.020 . 2 . . . . 41 VAL HG2 . 7093 1 358 . 1 1 41 41 VAL HG22 H 1 0.825 0.020 . 2 . . . . 41 VAL HG2 . 7093 1 359 . 1 1 41 41 VAL HG23 H 1 0.825 0.020 . 2 . . . . 41 VAL HG2 . 7093 1 360 . 1 1 41 41 VAL CA C 13 65.918 0.400 . 1 . . . . 41 VAL CA . 7093 1 361 . 1 1 41 41 VAL CB C 13 31.173 0.400 . 1 . . . . 41 VAL CB . 7093 1 362 . 1 1 41 41 VAL CG1 C 13 18.316 0.400 . 1 . . . . 41 VAL CG1 . 7093 1 363 . 1 1 41 41 VAL CG2 C 13 21.443 0.400 . 1 . . . . 41 VAL CG2 . 7093 1 364 . 1 1 41 41 VAL N N 15 119.171 0.400 . 1 . . . . 41 VAL N . 7093 1 365 . 1 1 42 42 ALA H H 1 8.412 0.020 . 1 . . . . 42 ALA H . 7093 1 366 . 1 1 42 42 ALA HA H 1 4.034 0.020 . 1 . . . . 42 ALA HA . 7093 1 367 . 1 1 42 42 ALA HB1 H 1 1.567 0.020 . 1 . . . . 42 ALA HB . 7093 1 368 . 1 1 42 42 ALA HB2 H 1 1.567 0.020 . 1 . . . . 42 ALA HB . 7093 1 369 . 1 1 42 42 ALA HB3 H 1 1.567 0.020 . 1 . . . . 42 ALA HB . 7093 1 370 . 1 1 42 42 ALA CA C 13 55.125 0.400 . 1 . . . . 42 ALA CA . 7093 1 371 . 1 1 42 42 ALA CB C 13 18.278 0.400 . 1 . . . . 42 ALA CB . 7093 1 372 . 1 1 42 42 ALA N N 15 123.572 0.400 . 1 . . . . 42 ALA N . 7093 1 373 . 1 1 43 43 GLU H H 1 7.827 0.020 . 1 . . . . 43 GLU H . 7093 1 374 . 1 1 43 43 GLU HA H 1 4.070 0.020 . 1 . . . . 43 GLU HA . 7093 1 375 . 1 1 43 43 GLU HB2 H 1 2.166 0.020 . 2 . . . . 43 GLU HB2 . 7093 1 376 . 1 1 43 43 GLU HB3 H 1 1.766 0.020 . 2 . . . . 43 GLU HB3 . 7093 1 377 . 1 1 43 43 GLU HG2 H 1 1.866 0.020 . 1 . . . . 43 GLU HG2 . 7093 1 378 . 1 1 43 43 GLU HG3 H 1 1.866 0.020 . 1 . . . . 43 GLU HG3 . 7093 1 379 . 1 1 43 43 GLU CA C 13 59.320 0.400 . 1 . . . . 43 GLU CA . 7093 1 380 . 1 1 43 43 GLU CB C 13 30.826 0.400 . 1 . . . . 43 GLU CB . 7093 1 381 . 1 1 43 43 GLU CG C 13 37.751 0.400 . 1 . . . . 43 GLU CG . 7093 1 382 . 1 1 43 43 GLU N N 15 117.496 0.400 . 1 . . . . 43 GLU N . 7093 1 383 . 1 1 44 44 ILE H H 1 7.344 0.020 . 1 . . . . 44 ILE H . 7093 1 384 . 1 1 44 44 ILE HA H 1 3.863 0.020 . 1 . . . . 44 ILE HA . 7093 1 385 . 1 1 44 44 ILE HB H 1 1.871 0.020 . 1 . . . . 44 ILE HB . 7093 1 386 . 1 1 44 44 ILE HG12 H 1 1.138 0.020 . 2 . . . . 44 ILE HG12 . 7093 1 387 . 1 1 44 44 ILE HG21 H 1 0.867 0.020 . 1 . . . . 44 ILE HG2 . 7093 1 388 . 1 1 44 44 ILE HG22 H 1 0.867 0.020 . 1 . . . . 44 ILE HG2 . 7093 1 389 . 1 1 44 44 ILE HG23 H 1 0.867 0.020 . 1 . . . . 44 ILE HG2 . 7093 1 390 . 1 1 44 44 ILE HD11 H 1 0.792 0.020 . 1 . . . . 44 ILE HD1 . 7093 1 391 . 1 1 44 44 ILE HD12 H 1 0.792 0.020 . 1 . . . . 44 ILE HD1 . 7093 1 392 . 1 1 44 44 ILE HD13 H 1 0.792 0.020 . 1 . . . . 44 ILE HD1 . 7093 1 393 . 1 1 44 44 ILE CA C 13 63.452 0.400 . 1 . . . . 44 ILE CA . 7093 1 394 . 1 1 44 44 ILE CB C 13 37.751 0.400 . 1 . . . . 44 ILE CB . 7093 1 395 . 1 1 44 44 ILE CG1 C 13 28.741 0.400 . 1 . . . . 44 ILE CG1 . 7093 1 396 . 1 1 44 44 ILE CG2 C 13 18.316 0.400 . 1 . . . . 44 ILE CG2 . 7093 1 397 . 1 1 44 44 ILE CD1 C 13 13.763 0.400 . 1 . . . . 44 ILE CD1 . 7093 1 398 . 1 1 44 44 ILE N N 15 120.066 0.400 . 1 . . . . 44 ILE N . 7093 1 399 . 1 1 45 45 LYS H H 1 8.644 0.020 . 1 . . . . 45 LYS H . 7093 1 400 . 1 1 45 45 LYS HA H 1 3.745 0.020 . 1 . . . . 45 LYS HA . 7093 1 401 . 1 1 45 45 LYS HB2 H 1 2.169 0.020 . 2 . . . . 45 LYS HB2 . 7093 1 402 . 1 1 45 45 LYS HB3 H 1 1.757 0.020 . 2 . . . . 45 LYS HB3 . 7093 1 403 . 1 1 45 45 LYS HG2 H 1 1.664 0.020 . 2 . . . . 45 LYS HG2 . 7093 1 404 . 1 1 45 45 LYS HG3 H 1 0.913 0.020 . 2 . . . . 45 LYS HG3 . 7093 1 405 . 1 1 45 45 LYS CA C 13 60.710 0.400 . 1 . . . . 45 LYS CA . 7093 1 406 . 1 1 45 45 LYS CB C 13 30.826 0.400 . 1 . . . . 45 LYS CB . 7093 1 407 . 1 1 45 45 LYS CG C 13 27.351 0.400 . 1 . . . . 45 LYS CG . 7093 1 408 . 1 1 45 45 LYS N N 15 120.687 0.400 . 1 . . . . 45 LYS N . 7093 1 409 . 1 1 46 46 ASN H H 1 8.662 0.020 . 1 . . . . 46 ASN H . 7093 1 410 . 1 1 46 46 ASN HA H 1 4.512 0.020 . 1 . . . . 46 ASN HA . 7093 1 411 . 1 1 46 46 ASN HB2 H 1 2.910 0.020 . 1 . . . . 46 ASN HB2 . 7093 1 412 . 1 1 46 46 ASN HB3 H 1 2.910 0.020 . 1 . . . . 46 ASN HB3 . 7093 1 413 . 1 1 46 46 ASN HD21 H 1 8.022 0.020 . 2 . . . . 46 ASN HD21 . 7093 1 414 . 1 1 46 46 ASN HD22 H 1 7.052 0.020 . 2 . . . . 46 ASN HD22 . 7093 1 415 . 1 1 46 46 ASN CB C 13 39.165 0.400 . 1 . . . . 46 ASN CB . 7093 1 416 . 1 1 46 46 ASN N N 15 117.451 0.400 . 1 . . . . 46 ASN N . 7093 1 417 . 1 1 46 46 ASN ND2 N 15 115.666 0.400 . 1 . . . . 46 ASN ND2 . 7093 1 418 . 1 1 47 47 GLN H H 1 7.716 0.020 . 1 . . . . 47 GLN H . 7093 1 419 . 1 1 47 47 GLN HA H 1 4.041 0.020 . 1 . . . . 47 GLN HA . 7093 1 420 . 1 1 47 47 GLN HB2 H 1 2.294 0.020 . 2 . . . . 47 GLN HB2 . 7093 1 421 . 1 1 47 47 GLN HB3 H 1 2.198 0.020 . 2 . . . . 47 GLN HB3 . 7093 1 422 . 1 1 47 47 GLN HG2 H 1 2.613 0.020 . 2 . . . . 47 GLN HG2 . 7093 1 423 . 1 1 47 47 GLN HG3 H 1 2.445 0.020 . 2 . . . . 47 GLN HG3 . 7093 1 424 . 1 1 47 47 GLN HE21 H 1 7.591 0.020 . 2 . . . . 47 GLN HE21 . 7093 1 425 . 1 1 47 47 GLN HE22 H 1 6.785 0.020 . 2 . . . . 47 GLN HE22 . 7093 1 426 . 1 1 47 47 GLN CA C 13 58.277 0.400 . 1 . . . . 47 GLN CA . 7093 1 427 . 1 1 47 47 GLN CB C 13 28.046 0.400 . 1 . . . . 47 GLN CB . 7093 1 428 . 1 1 47 47 GLN CG C 13 33.606 0.400 . 1 . . . . 47 GLN CG . 7093 1 429 . 1 1 47 47 GLN N N 15 119.142 0.400 . 1 . . . . 47 GLN N . 7093 1 430 . 1 1 47 47 GLN NE2 N 15 112.714 0.400 . 1 . . . . 47 GLN NE2 . 7093 1 431 . 1 1 48 48 LEU H H 1 7.943 0.020 . 1 . . . . 48 LEU H . 7093 1 432 . 1 1 48 48 LEU HA H 1 4.352 0.020 . 1 . . . . 48 LEU HA . 7093 1 433 . 1 1 48 48 LEU HB2 H 1 1.714 0.020 . 2 . . . . 48 LEU HB2 . 7093 1 434 . 1 1 48 48 LEU HB3 H 1 1.638 0.020 . 2 . . . . 48 LEU HB3 . 7093 1 435 . 1 1 48 48 LEU HG H 1 1.825 0.020 . 1 . . . . 48 LEU HG . 7093 1 436 . 1 1 48 48 LEU HD11 H 1 0.829 0.020 . 2 . . . . 48 LEU HD1 . 7093 1 437 . 1 1 48 48 LEU HD12 H 1 0.829 0.020 . 2 . . . . 48 LEU HD1 . 7093 1 438 . 1 1 48 48 LEU HD13 H 1 0.829 0.020 . 2 . . . . 48 LEU HD1 . 7093 1 439 . 1 1 48 48 LEU HD21 H 1 0.709 0.020 . 2 . . . . 48 LEU HD2 . 7093 1 440 . 1 1 48 48 LEU HD22 H 1 0.709 0.020 . 2 . . . . 48 LEU HD2 . 7093 1 441 . 1 1 48 48 LEU HD23 H 1 0.709 0.020 . 2 . . . . 48 LEU HD2 . 7093 1 442 . 1 1 48 48 LEU CA C 13 54.786 0.400 . 1 . . . . 48 LEU CA . 7093 1 443 . 1 1 48 48 LEU CB C 13 43.335 0.400 . 1 . . . . 48 LEU CB . 7093 1 444 . 1 1 48 48 LEU CG C 13 26.308 0.400 . 1 . . . . 48 LEU CG . 7093 1 445 . 1 1 48 48 LEU CD1 C 13 25.961 0.400 . 1 . . . . 48 LEU CD1 . 7093 1 446 . 1 1 48 48 LEU CD2 C 13 25.613 0.400 . 1 . . . . 48 LEU CD2 . 7093 1 447 . 1 1 48 48 LEU N N 15 117.191 0.400 . 1 . . . . 48 LEU N . 7093 1 448 . 1 1 49 49 GLY H H 1 7.982 0.020 . 1 . . . . 49 GLY H . 7093 1 449 . 1 1 49 49 GLY HA2 H 1 3.946 0.020 . 1 . . . . 49 GLY HA2 . 7093 1 450 . 1 1 49 49 GLY HA3 H 1 3.946 0.020 . 1 . . . . 49 GLY HA3 . 7093 1 451 . 1 1 49 49 GLY CA C 13 46.115 0.400 . 1 . . . . 49 GLY CA . 7093 1 452 . 1 1 49 49 GLY N N 15 111.444 0.400 . 1 . . . . 49 GLY N . 7093 1 453 . 1 1 50 50 ILE H H 1 7.803 0.020 . 1 . . . . 50 ILE H . 7093 1 454 . 1 1 50 50 ILE HA H 1 3.746 0.020 . 1 . . . . 50 ILE HA . 7093 1 455 . 1 1 50 50 ILE HB H 1 1.733 0.020 . 1 . . . . 50 ILE HB . 7093 1 456 . 1 1 50 50 ILE HG12 H 1 1.439 0.020 . 2 . . . . 50 ILE HG12 . 7093 1 457 . 1 1 50 50 ILE HG13 H 1 1.033 0.020 . 2 . . . . 50 ILE HG13 . 7093 1 458 . 1 1 50 50 ILE HG21 H 1 0.968 0.020 . 1 . . . . 50 ILE HG2 . 7093 1 459 . 1 1 50 50 ILE HG22 H 1 0.968 0.020 . 1 . . . . 50 ILE HG2 . 7093 1 460 . 1 1 50 50 ILE HG23 H 1 0.968 0.020 . 1 . . . . 50 ILE HG2 . 7093 1 461 . 1 1 50 50 ILE HD11 H 1 0.831 0.020 . 1 . . . . 50 ILE HD1 . 7093 1 462 . 1 1 50 50 ILE HD12 H 1 0.831 0.020 . 1 . . . . 50 ILE HD1 . 7093 1 463 . 1 1 50 50 ILE HD13 H 1 0.831 0.020 . 1 . . . . 50 ILE HD1 . 7093 1 464 . 1 1 50 50 ILE CA C 13 60.710 0.400 . 1 . . . . 50 ILE CA . 7093 1 465 . 1 1 50 50 ILE CB C 13 39.165 0.400 . 1 . . . . 50 ILE CB . 7093 1 466 . 1 1 50 50 ILE CG1 C 13 25.961 0.400 . 1 . . . . 50 ILE CG1 . 7093 1 467 . 1 1 50 50 ILE CG2 C 13 16.231 0.400 . 1 . . . . 50 ILE CG2 . 7093 1 468 . 1 1 50 50 ILE CD1 C 13 13.451 0.400 . 1 . . . . 50 ILE CD1 . 7093 1 469 . 1 1 50 50 ILE N N 15 119.446 0.400 . 1 . . . . 50 ILE N . 7093 1 470 . 1 1 51 51 PRO HA H 1 4.428 0.020 . 1 . . . . 51 PRO HA . 7093 1 471 . 1 1 51 51 PRO HB2 H 1 2.389 0.020 . 2 . . . . 51 PRO HB2 . 7093 1 472 . 1 1 51 51 PRO HB3 H 1 2.014 0.020 . 2 . . . . 51 PRO HB3 . 7093 1 473 . 1 1 51 51 PRO HG2 H 1 2.086 0.020 . 2 . . . . 51 PRO HG2 . 7093 1 474 . 1 1 51 51 PRO HG3 H 1 1.990 0.020 . 2 . . . . 51 PRO HG3 . 7093 1 475 . 1 1 51 51 PRO HD2 H 1 3.889 0.020 . 2 . . . . 51 PRO HD2 . 7093 1 476 . 1 1 51 51 PRO HD3 H 1 3.666 0.020 . 2 . . . . 51 PRO HD3 . 7093 1 477 . 1 1 51 51 PRO CA C 13 61.715 0.400 . 1 . . . . 51 PRO CA . 7093 1 478 . 1 1 51 51 PRO CB C 13 32.194 0.400 . 1 . . . . 51 PRO CB . 7093 1 479 . 1 1 51 51 PRO CG C 13 26.984 0.400 . 1 . . . . 51 PRO CG . 7093 1 480 . 1 1 51 51 PRO CD C 13 50.601 0.400 . 1 . . . . 51 PRO CD . 7093 1 481 . 1 1 52 52 ILE H H 1 8.192 0.020 . 1 . . . . 52 ILE H . 7093 1 482 . 1 1 52 52 ILE HA H 1 3.460 0.020 . 1 . . . . 52 ILE HA . 7093 1 483 . 1 1 52 52 ILE HB H 1 1.673 0.020 . 1 . . . . 52 ILE HB . 7093 1 484 . 1 1 52 52 ILE HG12 H 1 1.692 0.020 . 2 . . . . 52 ILE HG12 . 7093 1 485 . 1 1 52 52 ILE HG13 H 1 1.215 0.020 . 2 . . . . 52 ILE HG13 . 7093 1 486 . 1 1 52 52 ILE HG21 H 1 0.868 0.020 . 1 . . . . 52 ILE HG2 . 7093 1 487 . 1 1 52 52 ILE HG22 H 1 0.868 0.020 . 1 . . . . 52 ILE HG2 . 7093 1 488 . 1 1 52 52 ILE HG23 H 1 0.868 0.020 . 1 . . . . 52 ILE HG2 . 7093 1 489 . 1 1 52 52 ILE HD11 H 1 0.890 0.020 . 1 . . . . 52 ILE HD1 . 7093 1 490 . 1 1 52 52 ILE HD12 H 1 0.890 0.020 . 1 . . . . 52 ILE HD1 . 7093 1 491 . 1 1 52 52 ILE HD13 H 1 0.890 0.020 . 1 . . . . 52 ILE HD1 . 7093 1 492 . 1 1 52 52 ILE CA C 13 64.185 0.400 . 1 . . . . 52 ILE CA . 7093 1 493 . 1 1 52 52 ILE CB C 13 37.751 0.400 . 1 . . . . 52 ILE CB . 7093 1 494 . 1 1 52 52 ILE CG1 C 13 28.046 0.400 . 1 . . . . 52 ILE CG1 . 7093 1 495 . 1 1 52 52 ILE CG2 C 13 16.578 0.400 . 1 . . . . 52 ILE CG2 . 7093 1 496 . 1 1 52 52 ILE CD1 C 13 12.408 0.400 . 1 . . . . 52 ILE CD1 . 7093 1 497 . 1 1 52 52 ILE N N 15 119.942 0.400 . 1 . . . . 52 ILE N . 7093 1 498 . 1 1 53 53 ASN HB2 H 1 2.663 0.020 . 1 . . . . 53 ASN HB2 . 7093 1 499 . 1 1 53 53 ASN HB3 H 1 2.663 0.020 . 1 . . . . 53 ASN HB3 . 7093 1 500 . 1 1 53 53 ASN HD21 H 1 7.451 0.020 . 2 . . . . 53 ASN HD21 . 7093 1 501 . 1 1 53 53 ASN HD22 H 1 6.834 0.020 . 2 . . . . 53 ASN HD22 . 7093 1 502 . 1 1 53 53 ASN CB C 13 38.818 0.400 . 1 . . . . 53 ASN CB . 7093 1 503 . 1 1 53 53 ASN ND2 N 15 112.842 0.400 . 1 . . . . 53 ASN ND2 . 7093 1 504 . 1 1 54 54 ASP H H 1 9.584 0.020 . 1 . . . . 54 ASP H . 7093 1 505 . 1 1 54 54 ASP HA H 1 5.107 0.020 . 1 . . . . 54 ASP HA . 7093 1 506 . 1 1 54 54 ASP HB2 H 1 2.920 0.020 . 2 . . . . 54 ASP HB2 . 7093 1 507 . 1 1 54 54 ASP HB3 H 1 2.483 0.020 . 2 . . . . 54 ASP HB3 . 7093 1 508 . 1 1 54 54 ASP CA C 13 49.938 0.400 . 1 . . . . 54 ASP CA . 7093 1 509 . 1 1 54 54 ASP CB C 13 41.250 0.400 . 1 . . . . 54 ASP CB . 7093 1 510 . 1 1 54 54 ASP N N 15 126.040 0.400 . 1 . . . . 54 ASP N . 7093 1 511 . 1 1 55 55 PRO HA H 1 4.174 0.020 . 1 . . . . 55 PRO HA . 7093 1 512 . 1 1 55 55 PRO HB2 H 1 2.435 0.020 . 2 . . . . 55 PRO HB2 . 7093 1 513 . 1 1 55 55 PRO HB3 H 1 2.016 0.020 . 2 . . . . 55 PRO HB3 . 7093 1 514 . 1 1 55 55 PRO HG2 H 1 2.133 0.020 . 2 . . . . 55 PRO HG2 . 7093 1 515 . 1 1 55 55 PRO HG3 H 1 1.997 0.020 . 2 . . . . 55 PRO HG3 . 7093 1 516 . 1 1 55 55 PRO HD2 H 1 3.943 0.020 . 2 . . . . 55 PRO HD2 . 7093 1 517 . 1 1 55 55 PRO HD3 H 1 3.411 0.020 . 2 . . . . 55 PRO HD3 . 7093 1 518 . 1 1 55 55 PRO CA C 13 64.146 0.400 . 1 . . . . 55 PRO CA . 7093 1 519 . 1 1 55 55 PRO CB C 13 31.846 0.400 . 1 . . . . 55 PRO CB . 7093 1 520 . 1 1 55 55 PRO CG C 13 26.637 0.400 . 1 . . . . 55 PRO CG . 7093 1 521 . 1 1 55 55 PRO CD C 13 49.938 0.400 . 1 . . . . 55 PRO CD . 7093 1 522 . 1 1 56 56 GLU H H 1 7.821 0.020 . 1 . . . . 56 GLU H . 7093 1 523 . 1 1 56 56 GLU HA H 1 4.112 0.020 . 1 . . . . 56 GLU HA . 7093 1 524 . 1 1 56 56 GLU HB2 H 1 2.118 0.020 . 1 . . . . 56 GLU HB2 . 7093 1 525 . 1 1 56 56 GLU HB3 H 1 2.118 0.020 . 1 . . . . 56 GLU HB3 . 7093 1 526 . 1 1 56 56 GLU HG2 H 1 2.339 0.020 . 2 . . . . 56 GLU HG2 . 7093 1 527 . 1 1 56 56 GLU HG3 H 1 2.262 0.020 . 2 . . . . 56 GLU HG3 . 7093 1 528 . 1 1 56 56 GLU CA C 13 58.972 0.400 . 1 . . . . 56 GLU CA . 7093 1 529 . 1 1 56 56 GLU CB C 13 28.741 0.400 . 1 . . . . 56 GLU CB . 7093 1 530 . 1 1 56 56 GLU CG C 13 36.386 0.400 . 1 . . . . 56 GLU CG . 7093 1 531 . 1 1 56 56 GLU N N 15 120.297 0.400 . 1 . . . . 56 GLU N . 7093 1 532 . 1 1 57 57 ARG H H 1 7.606 0.020 . 1 . . . . 57 ARG H . 7093 1 533 . 1 1 57 57 ARG HA H 1 4.314 0.020 . 1 . . . . 57 ARG HA . 7093 1 534 . 1 1 57 57 ARG HB2 H 1 1.828 0.020 . 1 . . . . 57 ARG HB2 . 7093 1 535 . 1 1 57 57 ARG HB3 H 1 1.828 0.020 . 1 . . . . 57 ARG HB3 . 7093 1 536 . 1 1 57 57 ARG HD2 H 1 2.707 0.020 . 1 . . . . 57 ARG HD2 . 7093 1 537 . 1 1 57 57 ARG HD3 H 1 2.707 0.020 . 1 . . . . 57 ARG HD3 . 7093 1 538 . 1 1 57 57 ARG HE H 1 8.021 0.020 . 1 . . . . 57 ARG HE . 7093 1 539 . 1 1 57 57 ARG CA C 13 56.540 0.400 . 1 . . . . 57 ARG CA . 7093 1 540 . 1 1 57 57 ARG CB C 13 28.741 0.400 . 1 . . . . 57 ARG CB . 7093 1 541 . 1 1 57 57 ARG CD C 13 42.640 0.400 . 1 . . . . 57 ARG CD . 7093 1 542 . 1 1 57 57 ARG N N 15 124.051 0.400 . 1 . . . . 57 ARG N . 7093 1 543 . 1 1 57 57 ARG NE N 15 85.054 0.400 . 1 . . . . 57 ARG NE . 7093 1 544 . 1 1 58 58 GLU H H 1 8.080 0.020 . 1 . . . . 58 GLU H . 7093 1 545 . 1 1 58 58 GLU HA H 1 3.646 0.020 . 1 . . . . 58 GLU HA . 7093 1 546 . 1 1 58 58 GLU HB2 H 1 2.068 0.020 . 2 . . . . 58 GLU HB2 . 7093 1 547 . 1 1 58 58 GLU HB3 H 1 1.880 0.020 . 2 . . . . 58 GLU HB3 . 7093 1 548 . 1 1 58 58 GLU CA C 13 60.362 0.400 . 1 . . . . 58 GLU CA . 7093 1 549 . 1 1 58 58 GLU N N 15 118.768 0.400 . 1 . . . . 58 GLU N . 7093 1 550 . 1 1 59 59 LYS H H 1 7.956 0.020 . 1 . . . . 59 LYS H . 7093 1 551 . 1 1 59 59 LYS HA H 1 4.116 0.020 . 1 . . . . 59 LYS HA . 7093 1 552 . 1 1 59 59 LYS HG2 H 1 1.600 0.020 . 2 . . . . 59 LYS HG2 . 7093 1 553 . 1 1 59 59 LYS HG3 H 1 1.475 0.020 . 2 . . . . 59 LYS HG3 . 7093 1 554 . 1 1 59 59 LYS HD2 H 1 1.651 0.020 . 1 . . . . 59 LYS HD2 . 7093 1 555 . 1 1 59 59 LYS HD3 H 1 1.651 0.020 . 1 . . . . 59 LYS HD3 . 7093 1 556 . 1 1 59 59 LYS HE2 H 1 3.029 0.020 . 2 . . . . 59 LYS HE2 . 7093 1 557 . 1 1 59 59 LYS HE3 H 1 2.879 0.020 . 2 . . . . 59 LYS HE3 . 7093 1 558 . 1 1 59 59 LYS CA C 13 59.667 0.400 . 1 . . . . 59 LYS CA . 7093 1 559 . 1 1 59 59 LYS CG C 13 24.571 0.400 . 1 . . . . 59 LYS CG . 7093 1 560 . 1 1 59 59 LYS CD C 13 29.088 0.400 . 1 . . . . 59 LYS CD . 7093 1 561 . 1 1 59 59 LYS N N 15 119.154 0.400 . 1 . . . . 59 LYS N . 7093 1 562 . 1 1 60 60 TYR H H 1 7.470 0.020 . 1 . . . . 60 TYR H . 7093 1 563 . 1 1 60 60 TYR HA H 1 4.218 0.020 . 1 . . . . 60 TYR HA . 7093 1 564 . 1 1 60 60 TYR HB2 H 1 3.488 0.020 . 2 . . . . 60 TYR HB2 . 7093 1 565 . 1 1 60 60 TYR HB3 H 1 3.155 0.020 . 2 . . . . 60 TYR HB3 . 7093 1 566 . 1 1 60 60 TYR HD1 H 1 7.090 0.020 . 1 . . . . 60 TYR HD1 . 7093 1 567 . 1 1 60 60 TYR HE1 H 1 6.891 0.020 . 1 . . . . 60 TYR HE1 . 7093 1 568 . 1 1 60 60 TYR CA C 13 60.710 0.400 . 1 . . . . 60 TYR CA . 7093 1 569 . 1 1 60 60 TYR CB C 13 36.733 0.400 . 1 . . . . 60 TYR CB . 7093 1 570 . 1 1 60 60 TYR CD1 C 13 132.815 0.400 . 1 . . . . 60 TYR CD1 . 7093 1 571 . 1 1 60 60 TYR CE1 C 13 117.426 0.400 . 1 . . . . 60 TYR CE1 . 7093 1 572 . 1 1 60 60 TYR N N 15 119.732 0.400 . 1 . . . . 60 TYR N . 7093 1 573 . 1 1 61 61 ILE H H 1 8.079 0.020 . 1 . . . . 61 ILE H . 7093 1 574 . 1 1 61 61 ILE HA H 1 3.268 0.020 . 1 . . . . 61 ILE HA . 7093 1 575 . 1 1 61 61 ILE HB H 1 1.624 0.020 . 1 . . . . 61 ILE HB . 7093 1 576 . 1 1 61 61 ILE HG12 H 1 1.833 0.020 . 2 . . . . 61 ILE HG12 . 7093 1 577 . 1 1 61 61 ILE HG13 H 1 1.210 0.020 . 2 . . . . 61 ILE HG13 . 7093 1 578 . 1 1 61 61 ILE HG21 H 1 0.875 0.020 . 1 . . . . 61 ILE HG2 . 7093 1 579 . 1 1 61 61 ILE HG22 H 1 0.875 0.020 . 1 . . . . 61 ILE HG2 . 7093 1 580 . 1 1 61 61 ILE HG23 H 1 0.875 0.020 . 1 . . . . 61 ILE HG2 . 7093 1 581 . 1 1 61 61 ILE HD11 H 1 0.507 0.020 . 1 . . . . 61 ILE HD1 . 7093 1 582 . 1 1 61 61 ILE HD12 H 1 0.507 0.020 . 1 . . . . 61 ILE HD1 . 7093 1 583 . 1 1 61 61 ILE HD13 H 1 0.507 0.020 . 1 . . . . 61 ILE HD1 . 7093 1 584 . 1 1 61 61 ILE CA C 13 65.575 0.400 . 1 . . . . 61 ILE CA . 7093 1 585 . 1 1 61 61 ILE CB C 13 37.428 0.400 . 1 . . . . 61 ILE CB . 7093 1 586 . 1 1 61 61 ILE CG1 C 13 27.351 0.400 . 1 . . . . 61 ILE CG1 . 7093 1 587 . 1 1 61 61 ILE CG2 C 13 14.493 0.400 . 1 . . . . 61 ILE CG2 . 7093 1 588 . 1 1 61 61 ILE CD1 C 13 15.536 0.400 . 1 . . . . 61 ILE CD1 . 7093 1 589 . 1 1 61 61 ILE N N 15 122.464 0.400 . 1 . . . . 61 ILE N . 7093 1 590 . 1 1 62 62 TYR H H 1 8.734 0.020 . 1 . . . . 62 TYR H . 7093 1 591 . 1 1 62 62 TYR HA H 1 4.048 0.020 . 1 . . . . 62 TYR HA . 7093 1 592 . 1 1 62 62 TYR HB2 H 1 2.906 0.020 . 1 . . . . 62 TYR HB2 . 7093 1 593 . 1 1 62 62 TYR HB3 H 1 2.906 0.020 . 1 . . . . 62 TYR HB3 . 7093 1 594 . 1 1 62 62 TYR HD1 H 1 7.004 0.020 . 1 . . . . 62 TYR HD1 . 7093 1 595 . 1 1 62 62 TYR HE1 H 1 6.674 0.020 . 1 . . . . 62 TYR HE1 . 7093 1 596 . 1 1 62 62 TYR CA C 13 61.405 0.400 . 1 . . . . 62 TYR CA . 7093 1 597 . 1 1 62 62 TYR CB C 13 39.165 0.400 . 1 . . . . 62 TYR CB . 7093 1 598 . 1 1 62 62 TYR CD1 C 13 131.907 0.400 . 1 . . . . 62 TYR CD1 . 7093 1 599 . 1 1 62 62 TYR CE1 C 13 116.707 0.400 . 1 . . . . 62 TYR CE1 . 7093 1 600 . 1 1 62 62 TYR N N 15 118.762 0.400 . 1 . . . . 62 TYR N . 7093 1 601 . 1 1 63 63 ASP H H 1 8.378 0.020 . 1 . . . . 63 ASP H . 7093 1 602 . 1 1 63 63 ASP HA H 1 4.327 0.020 . 1 . . . . 63 ASP HA . 7093 1 603 . 1 1 63 63 ASP HB2 H 1 2.772 0.020 . 2 . . . . 63 ASP HB2 . 7093 1 604 . 1 1 63 63 ASP HB3 H 1 2.497 0.020 . 2 . . . . 63 ASP HB3 . 7093 1 605 . 1 1 63 63 ASP CA C 13 57.235 0.400 . 1 . . . . 63 ASP CA . 7093 1 606 . 1 1 63 63 ASP CB C 13 39.860 0.400 . 1 . . . . 63 ASP CB . 7093 1 607 . 1 1 63 63 ASP N N 15 118.839 0.400 . 1 . . . . 63 ASP N . 7093 1 608 . 1 1 64 64 ARG H H 1 7.939 0.020 . 1 . . . . 64 ARG H . 7093 1 609 . 1 1 64 64 ARG HA H 1 3.925 0.020 . 1 . . . . 64 ARG HA . 7093 1 610 . 1 1 64 64 ARG HB2 H 1 1.576 0.020 . 2 . . . . 64 ARG HB2 . 7093 1 611 . 1 1 64 64 ARG HB3 H 1 1.484 0.020 . 2 . . . . 64 ARG HB3 . 7093 1 612 . 1 1 64 64 ARG HE H 1 7.392 0.020 . 1 . . . . 64 ARG HE . 7093 1 613 . 1 1 64 64 ARG CA C 13 58.625 0.400 . 1 . . . . 64 ARG CA . 7093 1 614 . 1 1 64 64 ARG CB C 13 29.088 0.400 . 1 . . . . 64 ARG CB . 7093 1 615 . 1 1 64 64 ARG N N 15 123.158 0.400 . 1 . . . . 64 ARG N . 7093 1 616 . 1 1 64 64 ARG NE N 15 85.551 0.400 . 1 . . . . 64 ARG NE . 7093 1 617 . 1 1 65 65 ILE H H 1 8.969 0.020 . 1 . . . . 65 ILE H . 7093 1 618 . 1 1 65 65 ILE HA H 1 3.630 0.020 . 1 . . . . 65 ILE HA . 7093 1 619 . 1 1 65 65 ILE HB H 1 2.095 0.020 . 1 . . . . 65 ILE HB . 7093 1 620 . 1 1 65 65 ILE HG12 H 1 1.367 0.020 . 2 . . . . 65 ILE HG12 . 7093 1 621 . 1 1 65 65 ILE HG13 H 1 0.514 0.020 . 2 . . . . 65 ILE HG13 . 7093 1 622 . 1 1 65 65 ILE HG21 H 1 0.637 0.020 . 1 . . . . 65 ILE HG2 . 7093 1 623 . 1 1 65 65 ILE HG22 H 1 0.637 0.020 . 1 . . . . 65 ILE HG2 . 7093 1 624 . 1 1 65 65 ILE HG23 H 1 0.637 0.020 . 1 . . . . 65 ILE HG2 . 7093 1 625 . 1 1 65 65 ILE HD11 H 1 -0.068 0.020 . 1 . . . . 65 ILE HD1 . 7093 1 626 . 1 1 65 65 ILE HD12 H 1 -0.068 0.020 . 1 . . . . 65 ILE HD1 . 7093 1 627 . 1 1 65 65 ILE HD13 H 1 -0.068 0.020 . 1 . . . . 65 ILE HD1 . 7093 1 628 . 1 1 65 65 ILE CA C 13 61.752 0.400 . 1 . . . . 65 ILE CA . 7093 1 629 . 1 1 65 65 ILE CB C 13 35.343 0.400 . 1 . . . . 65 ILE CB . 7093 1 630 . 1 1 65 65 ILE CG1 C 13 26.656 0.400 . 1 . . . . 65 ILE CG1 . 7093 1 631 . 1 1 65 65 ILE CG2 C 13 17.968 0.400 . 1 . . . . 65 ILE CG2 . 7093 1 632 . 1 1 65 65 ILE CD1 C 13 8.934 0.400 . 1 . . . . 65 ILE CD1 . 7093 1 633 . 1 1 65 65 ILE N N 15 121.816 0.400 . 1 . . . . 65 ILE N . 7093 1 634 . 1 1 66 66 ARG H H 1 8.287 0.020 . 1 . . . . 66 ARG H . 7093 1 635 . 1 1 66 66 ARG HA H 1 3.823 0.020 . 1 . . . . 66 ARG HA . 7093 1 636 . 1 1 66 66 ARG HB2 H 1 2.063 0.020 . 2 . . . . 66 ARG HB2 . 7093 1 637 . 1 1 66 66 ARG HB3 H 1 1.989 0.020 . 2 . . . . 66 ARG HB3 . 7093 1 638 . 1 1 66 66 ARG HG2 H 1 1.988 0.020 . 2 . . . . 66 ARG HG2 . 7093 1 639 . 1 1 66 66 ARG HG3 H 1 1.450 0.020 . 2 . . . . 66 ARG HG3 . 7093 1 640 . 1 1 66 66 ARG HD2 H 1 3.274 0.020 . 2 . . . . 66 ARG HD2 . 7093 1 641 . 1 1 66 66 ARG HD3 H 1 3.167 0.020 . 2 . . . . 66 ARG HD3 . 7093 1 642 . 1 1 66 66 ARG CA C 13 61.405 0.400 . 1 . . . . 66 ARG CA . 7093 1 643 . 1 1 66 66 ARG CB C 13 29.436 0.400 . 1 . . . . 66 ARG CB . 7093 1 644 . 1 1 66 66 ARG CG C 13 29.088 0.400 . 1 . . . . 66 ARG CG . 7093 1 645 . 1 1 66 66 ARG CD C 13 42.969 0.400 . 1 . . . . 66 ARG CD . 7093 1 646 . 1 1 66 66 ARG N N 15 121.926 0.400 . 1 . . . . 66 ARG N . 7093 1 647 . 1 1 67 67 LYS H H 1 7.338 0.020 . 1 . . . . 67 LYS H . 7093 1 648 . 1 1 67 67 LYS HA H 1 4.005 0.020 . 1 . . . . 67 LYS HA . 7093 1 649 . 1 1 67 67 LYS HB2 H 1 1.922 0.020 . 1 . . . . 67 LYS HB2 . 7093 1 650 . 1 1 67 67 LYS HB3 H 1 1.922 0.020 . 1 . . . . 67 LYS HB3 . 7093 1 651 . 1 1 67 67 LYS CA C 13 59.667 0.400 . 1 . . . . 67 LYS CA . 7093 1 652 . 1 1 67 67 LYS CB C 13 32.563 0.400 . 1 . . . . 67 LYS CB . 7093 1 653 . 1 1 67 67 LYS N N 15 119.688 0.400 . 1 . . . . 67 LYS N . 7093 1 654 . 1 1 68 68 LEU H H 1 8.602 0.020 . 1 . . . . 68 LEU H . 7093 1 655 . 1 1 68 68 LEU HA H 1 4.079 0.020 . 1 . . . . 68 LEU HA . 7093 1 656 . 1 1 68 68 LEU HB2 H 1 1.367 0.020 . 2 . . . . 68 LEU HB2 . 7093 1 657 . 1 1 68 68 LEU HB3 H 1 1.920 0.020 . 2 . . . . 68 LEU HB3 . 7093 1 658 . 1 1 68 68 LEU HG H 1 1.768 0.020 . 1 . . . . 68 LEU HG . 7093 1 659 . 1 1 68 68 LEU HD11 H 1 0.781 0.020 . 2 . . . . 68 LEU HD1 . 7093 1 660 . 1 1 68 68 LEU HD12 H 1 0.781 0.020 . 2 . . . . 68 LEU HD1 . 7093 1 661 . 1 1 68 68 LEU HD13 H 1 0.781 0.020 . 2 . . . . 68 LEU HD1 . 7093 1 662 . 1 1 68 68 LEU CA C 13 57.235 0.400 . 1 . . . . 68 LEU CA . 7093 1 663 . 1 1 68 68 LEU CB C 13 42.640 0.400 . 1 . . . . 68 LEU CB . 7093 1 664 . 1 1 68 68 LEU CG C 13 26.656 0.400 . 1 . . . . 68 LEU CG . 7093 1 665 . 1 1 68 68 LEU CD1 C 13 24.571 0.400 . 1 . . . . 68 LEU CD1 . 7093 1 666 . 1 1 68 68 LEU N N 15 122.290 0.400 . 1 . . . . 68 LEU N . 7093 1 667 . 1 1 69 69 CYS H H 1 8.897 0.020 . 1 . . . . 69 CYS H . 7093 1 668 . 1 1 69 69 CYS HA H 1 4.076 0.020 . 1 . . . . 69 CYS HA . 7093 1 669 . 1 1 69 69 CYS CA C 13 65.575 0.400 . 1 . . . . 69 CYS CA . 7093 1 670 . 1 1 69 69 CYS N N 15 119.253 0.400 . 1 . . . . 69 CYS N . 7093 1 671 . 1 1 70 70 LYS H H 1 7.355 0.020 . 1 . . . . 70 LYS H . 7093 1 672 . 1 1 70 70 LYS HA H 1 4.238 0.020 . 1 . . . . 70 LYS HA . 7093 1 673 . 1 1 70 70 LYS HB2 H 1 1.980 0.020 . 1 . . . . 70 LYS HB2 . 7093 1 674 . 1 1 70 70 LYS HB3 H 1 1.980 0.020 . 1 . . . . 70 LYS HB3 . 7093 1 675 . 1 1 70 70 LYS HG2 H 1 1.613 0.020 . 2 . . . . 70 LYS HG2 . 7093 1 676 . 1 1 70 70 LYS HG3 H 1 1.491 0.020 . 2 . . . . 70 LYS HG3 . 7093 1 677 . 1 1 70 70 LYS HD2 H 1 1.722 0.020 . 2 . . . . 70 LYS HD2 . 7093 1 678 . 1 1 70 70 LYS HD3 H 1 1.681 0.020 . 2 . . . . 70 LYS HD3 . 7093 1 679 . 1 1 70 70 LYS HE2 H 1 3.025 0.020 . 1 . . . . 70 LYS HE2 . 7093 1 680 . 1 1 70 70 LYS HE3 H 1 3.025 0.020 . 1 . . . . 70 LYS HE3 . 7093 1 681 . 1 1 70 70 LYS CA C 13 58.625 0.400 . 1 . . . . 70 LYS CA . 7093 1 682 . 1 1 70 70 LYS CB C 13 31.173 0.400 . 1 . . . . 70 LYS CB . 7093 1 683 . 1 1 70 70 LYS CG C 13 24.571 0.400 . 1 . . . . 70 LYS CG . 7093 1 684 . 1 1 70 70 LYS CD C 13 28.741 0.400 . 1 . . . . 70 LYS CD . 7093 1 685 . 1 1 70 70 LYS CE C 13 41.598 0.400 . 1 . . . . 70 LYS CE . 7093 1 686 . 1 1 70 70 LYS N N 15 119.243 0.400 . 1 . . . . 70 LYS N . 7093 1 687 . 1 1 71 71 GLU H H 1 7.684 0.020 . 1 . . . . 71 GLU H . 7093 1 688 . 1 1 71 71 GLU HA H 1 3.920 0.020 . 1 . . . . 71 GLU HA . 7093 1 689 . 1 1 71 71 GLU HB2 H 1 1.910 0.020 . 2 . . . . 71 GLU HB2 . 7093 1 690 . 1 1 71 71 GLU HB3 H 1 1.734 0.020 . 2 . . . . 71 GLU HB3 . 7093 1 691 . 1 1 71 71 GLU HG2 H 1 2.144 0.020 . 2 . . . . 71 GLU HG2 . 7093 1 692 . 1 1 71 71 GLU HG3 H 1 1.882 0.020 . 2 . . . . 71 GLU HG3 . 7093 1 693 . 1 1 71 71 GLU CA C 13 58.277 0.400 . 1 . . . . 71 GLU CA . 7093 1 694 . 1 1 71 71 GLU CB C 13 29.088 0.400 . 1 . . . . 71 GLU CB . 7093 1 695 . 1 1 71 71 GLU CG C 13 34.996 0.400 . 1 . . . . 71 GLU CG . 7093 1 696 . 1 1 71 71 GLU N N 15 120.396 0.400 . 1 . . . . 71 GLU N . 7093 1 697 . 1 1 72 72 HIS H H 1 7.984 0.020 . 1 . . . . 72 HIS H . 7093 1 698 . 1 1 72 72 HIS HB2 H 1 3.395 0.020 . 2 . . . . 72 HIS HB2 . 7093 1 699 . 1 1 72 72 HIS HB3 H 1 2.734 0.020 . 2 . . . . 72 HIS HB3 . 7093 1 700 . 1 1 72 72 HIS HD2 H 1 6.886 0.020 . 1 . . . . 72 HIS HD2 . 7093 1 701 . 1 1 72 72 HIS HE1 H 1 7.802 0.020 . 1 . . . . 72 HIS HE1 . 7093 1 702 . 1 1 72 72 HIS CB C 13 30.131 0.400 . 1 . . . . 72 HIS CB . 7093 1 703 . 1 1 72 72 HIS CD2 C 13 119.220 0.400 . 1 . . . . 72 HIS CD2 . 7093 1 704 . 1 1 72 72 HIS CE1 C 13 137.504 0.400 . 1 . . . . 72 HIS CE1 . 7093 1 705 . 1 1 72 72 HIS N N 15 114.903 0.400 . 1 . . . . 72 HIS N . 7093 1 706 . 1 1 73 73 ASN H H 1 7.795 0.020 . 1 . . . . 73 ASN H . 7093 1 707 . 1 1 73 73 ASN HA H 1 4.433 0.020 . 1 . . . . 73 ASN HA . 7093 1 708 . 1 1 73 73 ASN HB2 H 1 3.203 0.020 . 2 . . . . 73 ASN HB2 . 7093 1 709 . 1 1 73 73 ASN HB3 H 1 2.797 0.020 . 2 . . . . 73 ASN HB3 . 7093 1 710 . 1 1 73 73 ASN HD21 H 1 7.596 0.020 . 2 . . . . 73 ASN HD21 . 7093 1 711 . 1 1 73 73 ASN HD22 H 1 6.833 0.020 . 2 . . . . 73 ASN HD22 . 7093 1 712 . 1 1 73 73 ASN CA C 13 54.108 0.400 . 1 . . . . 73 ASN CA . 7093 1 713 . 1 1 73 73 ASN CB C 13 36.386 0.400 . 1 . . . . 73 ASN CB . 7093 1 714 . 1 1 73 73 ASN N N 15 118.082 0.400 . 1 . . . . 73 ASN N . 7093 1 715 . 1 1 73 73 ASN ND2 N 15 113.484 0.400 . 1 . . . . 73 ASN ND2 . 7093 1 716 . 1 1 74 74 VAL H H 1 8.677 0.020 . 1 . . . . 74 VAL H . 7093 1 717 . 1 1 74 74 VAL HA H 1 4.247 0.020 . 1 . . . . 74 VAL HA . 7093 1 718 . 1 1 74 74 VAL HB H 1 1.891 0.020 . 1 . . . . 74 VAL HB . 7093 1 719 . 1 1 74 74 VAL HG21 H 1 1.032 0.020 . 2 . . . . 74 VAL HG2 . 7093 1 720 . 1 1 74 74 VAL HG22 H 1 1.032 0.020 . 2 . . . . 74 VAL HG2 . 7093 1 721 . 1 1 74 74 VAL HG23 H 1 1.032 0.020 . 2 . . . . 74 VAL HG2 . 7093 1 722 . 1 1 74 74 VAL CA C 13 60.326 0.400 . 1 . . . . 74 VAL CA . 7093 1 723 . 1 1 74 74 VAL CB C 13 34.625 0.400 . 1 . . . . 74 VAL CB . 7093 1 724 . 1 1 74 74 VAL CG2 C 13 21.080 0.400 . 1 . . . . 74 VAL CG2 . 7093 1 725 . 1 1 74 74 VAL N N 15 120.888 0.400 . 1 . . . . 74 VAL N . 7093 1 726 . 1 1 75 75 ASP H H 1 8.577 0.020 . 1 . . . . 75 ASP H . 7093 1 727 . 1 1 75 75 ASP HA H 1 4.352 0.020 . 1 . . . . 75 ASP HA . 7093 1 728 . 1 1 75 75 ASP HB2 H 1 2.735 0.020 . 1 . . . . 75 ASP HB2 . 7093 1 729 . 1 1 75 75 ASP HB3 H 1 2.735 0.020 . 1 . . . . 75 ASP HB3 . 7093 1 730 . 1 1 75 75 ASP CA C 13 54.803 0.400 . 1 . . . . 75 ASP CA . 7093 1 731 . 1 1 75 75 ASP CB C 13 41.598 0.400 . 1 . . . . 75 ASP CB . 7093 1 732 . 1 1 75 75 ASP N N 15 128.341 0.400 . 1 . . . . 75 ASP N . 7093 1 733 . 1 1 76 76 GLU HA H 1 4.342 0.020 . 1 . . . . 76 GLU HA . 7093 1 734 . 1 1 76 76 GLU HB2 H 1 2.134 0.020 . 2 . . . . 76 GLU HB2 . 7093 1 735 . 1 1 76 76 GLU HB3 H 1 2.050 0.020 . 2 . . . . 76 GLU HB3 . 7093 1 736 . 1 1 76 76 GLU HG2 H 1 2.313 0.020 . 2 . . . . 76 GLU HG2 . 7093 1 737 . 1 1 76 76 GLU CA C 13 58.972 0.400 . 1 . . . . 76 GLU CA . 7093 1 738 . 1 1 76 76 GLU CB C 13 30.131 0.400 . 1 . . . . 76 GLU CB . 7093 1 739 . 1 1 76 76 GLU CG C 13 36.386 0.400 . 1 . . . . 76 GLU CG . 7093 1 740 . 1 1 77 77 ASN H H 1 8.442 0.020 . 1 . . . . 77 ASN H . 7093 1 741 . 1 1 77 77 ASN HA H 1 4.426 0.020 . 1 . . . . 77 ASN HA . 7093 1 742 . 1 1 77 77 ASN HB2 H 1 2.921 0.020 . 2 . . . . 77 ASN HB2 . 7093 1 743 . 1 1 77 77 ASN HB3 H 1 2.695 0.020 . 2 . . . . 77 ASN HB3 . 7093 1 744 . 1 1 77 77 ASN HD21 H 1 7.999 0.020 . 2 . . . . 77 ASN HD21 . 7093 1 745 . 1 1 77 77 ASN HD22 H 1 7.080 0.020 . 2 . . . . 77 ASN HD22 . 7093 1 746 . 1 1 77 77 ASN CA C 13 55.845 0.400 . 1 . . . . 77 ASN CA . 7093 1 747 . 1 1 77 77 ASN CB C 13 37.776 0.400 . 1 . . . . 77 ASN CB . 7093 1 748 . 1 1 77 77 ASN N N 15 116.822 0.400 . 1 . . . . 77 ASN N . 7093 1 749 . 1 1 77 77 ASN ND2 N 15 116.392 0.400 . 1 . . . . 77 ASN ND2 . 7093 1 750 . 1 1 78 78 ILE H H 1 7.745 0.020 . 1 . . . . 78 ILE H . 7093 1 751 . 1 1 78 78 ILE HA H 1 3.856 0.020 . 1 . . . . 78 ILE HA . 7093 1 752 . 1 1 78 78 ILE HB H 1 2.096 0.020 . 1 . . . . 78 ILE HB . 7093 1 753 . 1 1 78 78 ILE HG12 H 1 1.635 0.020 . 2 . . . . 78 ILE HG12 . 7093 1 754 . 1 1 78 78 ILE HG13 H 1 1.289 0.020 . 2 . . . . 78 ILE HG13 . 7093 1 755 . 1 1 78 78 ILE HG21 H 1 0.947 0.020 . 1 . . . . 78 ILE HG2 . 7093 1 756 . 1 1 78 78 ILE HG22 H 1 0.947 0.020 . 1 . . . . 78 ILE HG2 . 7093 1 757 . 1 1 78 78 ILE HG23 H 1 0.947 0.020 . 1 . . . . 78 ILE HG2 . 7093 1 758 . 1 1 78 78 ILE HD11 H 1 0.862 0.020 . 1 . . . . 78 ILE HD1 . 7093 1 759 . 1 1 78 78 ILE HD12 H 1 0.862 0.020 . 1 . . . . 78 ILE HD1 . 7093 1 760 . 1 1 78 78 ILE HD13 H 1 0.862 0.020 . 1 . . . . 78 ILE HD1 . 7093 1 761 . 1 1 78 78 ILE CA C 13 63.452 0.400 . 1 . . . . 78 ILE CA . 7093 1 762 . 1 1 78 78 ILE CB C 13 37.056 0.400 . 1 . . . . 78 ILE CB . 7093 1 763 . 1 1 78 78 ILE CG1 C 13 28.026 0.400 . 1 . . . . 78 ILE CG1 . 7093 1 764 . 1 1 78 78 ILE CG2 C 13 16.542 0.400 . 1 . . . . 78 ILE CG2 . 7093 1 765 . 1 1 78 78 ILE CD1 C 13 11.713 0.400 . 1 . . . . 78 ILE CD1 . 7093 1 766 . 1 1 78 78 ILE N N 15 121.274 0.400 . 1 . . . . 78 ILE N . 7093 1 767 . 1 1 79 79 GLY HA2 H 1 3.755 0.020 . 2 . . . . 79 GLY HA2 . 7093 1 768 . 1 1 79 79 GLY HA3 H 1 3.708 0.020 . 2 . . . . 79 GLY HA3 . 7093 1 769 . 1 1 79 79 GLY CA C 13 47.128 0.400 . 1 . . . . 79 GLY CA . 7093 1 770 . 1 1 80 80 ILE H H 1 8.494 0.020 . 1 . . . . 80 ILE H . 7093 1 771 . 1 1 80 80 ILE HA H 1 3.987 0.020 . 1 . . . . 80 ILE HA . 7093 1 772 . 1 1 80 80 ILE HB H 1 2.127 0.020 . 1 . . . . 80 ILE HB . 7093 1 773 . 1 1 80 80 ILE HG12 H 1 1.570 0.020 . 2 . . . . 80 ILE HG12 . 7093 1 774 . 1 1 80 80 ILE HG21 H 1 0.762 0.020 . 1 . . . . 80 ILE HG2 . 7093 1 775 . 1 1 80 80 ILE HG22 H 1 0.762 0.020 . 1 . . . . 80 ILE HG2 . 7093 1 776 . 1 1 80 80 ILE HG23 H 1 0.762 0.020 . 1 . . . . 80 ILE HG2 . 7093 1 777 . 1 1 80 80 ILE HD11 H 1 0.857 0.020 . 1 . . . . 80 ILE HD1 . 7093 1 778 . 1 1 80 80 ILE HD12 H 1 0.857 0.020 . 1 . . . . 80 ILE HD1 . 7093 1 779 . 1 1 80 80 ILE HD13 H 1 0.857 0.020 . 1 . . . . 80 ILE HD1 . 7093 1 780 . 1 1 80 80 ILE CA C 13 63.142 0.400 . 1 . . . . 80 ILE CA . 7093 1 781 . 1 1 80 80 ILE CB C 13 35.691 0.400 . 1 . . . . 80 ILE CB . 7093 1 782 . 1 1 80 80 ILE CG1 C 13 27.351 0.400 . 1 . . . . 80 ILE CG1 . 7093 1 783 . 1 1 80 80 ILE CG2 C 13 16.578 0.400 . 1 . . . . 80 ILE CG2 . 7093 1 784 . 1 1 80 80 ILE CD1 C 13 11.019 0.400 . 1 . . . . 80 ILE CD1 . 7093 1 785 . 1 1 80 80 ILE N N 15 120.464 0.400 . 1 . . . . 80 ILE N . 7093 1 786 . 1 1 81 81 LYS H H 1 7.439 0.020 . 1 . . . . 81 LYS H . 7093 1 787 . 1 1 81 81 LYS HA H 1 4.110 0.020 . 1 . . . . 81 LYS HA . 7093 1 788 . 1 1 81 81 LYS HB2 H 1 2.626 0.020 . 2 . . . . 81 LYS HB2 . 7093 1 789 . 1 1 81 81 LYS HB3 H 1 2.393 0.020 . 2 . . . . 81 LYS HB3 . 7093 1 790 . 1 1 81 81 LYS HG2 H 1 1.615 0.020 . 2 . . . . 81 LYS HG2 . 7093 1 791 . 1 1 81 81 LYS CA C 13 59.320 0.400 . 1 . . . . 81 LYS CA . 7093 1 792 . 1 1 81 81 LYS CB C 13 33.258 0.400 . 1 . . . . 81 LYS CB . 7093 1 793 . 1 1 81 81 LYS N N 15 119.751 0.400 . 1 . . . . 81 LYS N . 7093 1 794 . 1 1 83 83 PHE HA H 1 3.929 0.020 . 1 . . . . 83 PHE HA . 7093 1 795 . 1 1 83 83 PHE HB2 H 1 2.920 0.020 . 1 . . . . 83 PHE HB2 . 7093 1 796 . 1 1 83 83 PHE HB3 H 1 2.920 0.020 . 1 . . . . 83 PHE HB3 . 7093 1 797 . 1 1 83 83 PHE HD1 H 1 7.361 0.020 . 1 . . . . 83 PHE HD1 . 7093 1 798 . 1 1 83 83 PHE HE1 H 1 7.262 0.020 . 1 . . . . 83 PHE HE1 . 7093 1 799 . 1 1 83 83 PHE HZ H 1 7.296 0.020 . 1 . . . . 83 PHE HZ . 7093 1 800 . 1 1 83 83 PHE CA C 13 64.185 0.400 . 1 . . . . 83 PHE CA . 7093 1 801 . 1 1 83 83 PHE CB C 13 38.123 0.400 . 1 . . . . 83 PHE CB . 7093 1 802 . 1 1 83 83 PHE CD1 C 13 130.567 0.400 . 1 . . . . 83 PHE CD1 . 7093 1 803 . 1 1 83 83 PHE CE1 C 13 130.519 0.400 . 1 . . . . 83 PHE CE1 . 7093 1 804 . 1 1 83 83 PHE CZ C 13 128.830 0.400 . 1 . . . . 83 PHE CZ . 7093 1 805 . 1 1 84 84 GLN H H 1 9.153 0.020 . 1 . . . . 84 GLN H . 7093 1 806 . 1 1 84 84 GLN HE21 H 1 7.531 0.020 . 2 . . . . 84 GLN HE21 . 7093 1 807 . 1 1 84 84 GLN HE22 H 1 6.474 0.020 . 2 . . . . 84 GLN HE22 . 7093 1 808 . 1 1 84 84 GLN N N 15 121.434 0.400 . 1 . . . . 84 GLN N . 7093 1 809 . 1 1 84 84 GLN NE2 N 15 110.147 0.400 . 1 . . . . 84 GLN NE2 . 7093 1 810 . 1 1 85 85 ARG H H 1 7.354 0.020 . 1 . . . . 85 ARG H . 7093 1 811 . 1 1 85 85 ARG N N 15 118.180 0.400 . 1 . . . . 85 ARG N . 7093 1 812 . 1 1 87 87 ILE H H 1 9.022 0.020 . 1 . . . . 87 ILE H . 7093 1 813 . 1 1 87 87 ILE HB H 1 1.924 0.020 . 1 . . . . 87 ILE HB . 7093 1 814 . 1 1 87 87 ILE HG12 H 1 1.748 0.020 . 2 . . . . 87 ILE HG12 . 7093 1 815 . 1 1 87 87 ILE HG13 H 1 1.299 0.020 . 2 . . . . 87 ILE HG13 . 7093 1 816 . 1 1 87 87 ILE HG21 H 1 0.725 0.020 . 1 . . . . 87 ILE HG2 . 7093 1 817 . 1 1 87 87 ILE HG22 H 1 0.725 0.020 . 1 . . . . 87 ILE HG2 . 7093 1 818 . 1 1 87 87 ILE HG23 H 1 0.725 0.020 . 1 . . . . 87 ILE HG2 . 7093 1 819 . 1 1 87 87 ILE HD11 H 1 0.498 0.020 . 1 . . . . 87 ILE HD1 . 7093 1 820 . 1 1 87 87 ILE HD12 H 1 0.498 0.020 . 1 . . . . 87 ILE HD1 . 7093 1 821 . 1 1 87 87 ILE HD13 H 1 0.498 0.020 . 1 . . . . 87 ILE HD1 . 7093 1 822 . 1 1 87 87 ILE CB C 13 38.470 0.400 . 1 . . . . 87 ILE CB . 7093 1 823 . 1 1 87 87 ILE CG1 C 13 28.393 0.400 . 1 . . . . 87 ILE CG1 . 7093 1 824 . 1 1 87 87 ILE CG2 C 13 17.621 0.400 . 1 . . . . 87 ILE CG2 . 7093 1 825 . 1 1 87 87 ILE CD1 C 13 13.451 0.400 . 1 . . . . 87 ILE CD1 . 7093 1 826 . 1 1 87 87 ILE N N 15 127.030 0.400 . 1 . . . . 87 ILE N . 7093 1 827 . 1 1 88 88 GLU H H 1 7.965 0.020 . 1 . . . . 88 GLU H . 7093 1 828 . 1 1 88 88 GLU N N 15 119.368 0.400 . 1 . . . . 88 GLU N . 7093 1 829 . 1 1 89 89 HIS HA H 1 4.525 0.020 . 1 . . . . 89 HIS HA . 7093 1 830 . 1 1 89 89 HIS HD2 H 1 7.048 0.020 . 1 . . . . 89 HIS HD2 . 7093 1 831 . 1 1 89 89 HIS HE1 H 1 7.977 0.020 . 1 . . . . 89 HIS HE1 . 7093 1 832 . 1 1 89 89 HIS CD2 C 13 118.516 0.400 . 1 . . . . 89 HIS CD2 . 7093 1 833 . 1 1 89 89 HIS CE1 C 13 137.504 0.400 . 1 . . . . 89 HIS CE1 . 7093 1 834 . 1 1 90 90 ASN H H 1 8.558 0.020 . 1 . . . . 90 ASN H . 7093 1 835 . 1 1 90 90 ASN HA H 1 3.923 0.020 . 1 . . . . 90 ASN HA . 7093 1 836 . 1 1 90 90 ASN HB2 H 1 3.313 0.020 . 2 . . . . 90 ASN HB2 . 7093 1 837 . 1 1 90 90 ASN HB3 H 1 3.176 0.020 . 2 . . . . 90 ASN HB3 . 7093 1 838 . 1 1 90 90 ASN HD21 H 1 7.579 0.020 . 2 . . . . 90 ASN HD21 . 7093 1 839 . 1 1 90 90 ASN HD22 H 1 6.702 0.020 . 2 . . . . 90 ASN HD22 . 7093 1 840 . 1 1 90 90 ASN CA C 13 58.277 0.400 . 1 . . . . 90 ASN CA . 7093 1 841 . 1 1 90 90 ASN CB C 13 39.860 0.400 . 1 . . . . 90 ASN CB . 7093 1 842 . 1 1 90 90 ASN N N 15 121.816 0.400 . 1 . . . . 90 ASN N . 7093 1 843 . 1 1 90 90 ASN ND2 N 15 112.223 0.400 . 1 . . . . 90 ASN ND2 . 7093 1 844 . 1 1 91 91 LYS H H 1 8.020 0.020 . 1 . . . . 91 LYS H . 7093 1 845 . 1 1 91 91 LYS HA H 1 3.839 0.020 . 1 . . . . 91 LYS HA . 7093 1 846 . 1 1 91 91 LYS CA C 13 60.710 0.400 . 1 . . . . 91 LYS CA . 7093 1 847 . 1 1 91 91 LYS N N 15 116.154 0.400 . 1 . . . . 91 LYS N . 7093 1 848 . 1 1 92 92 ALA H H 1 7.864 0.020 . 1 . . . . 92 ALA H . 7093 1 849 . 1 1 92 92 ALA HA H 1 4.099 0.020 . 1 . . . . 92 ALA HA . 7093 1 850 . 1 1 92 92 ALA HB1 H 1 1.538 0.020 . 1 . . . . 92 ALA HB . 7093 1 851 . 1 1 92 92 ALA HB2 H 1 1.538 0.020 . 1 . . . . 92 ALA HB . 7093 1 852 . 1 1 92 92 ALA HB3 H 1 1.538 0.020 . 1 . . . . 92 ALA HB . 7093 1 853 . 1 1 92 92 ALA CA C 13 55.116 0.400 . 1 . . . . 92 ALA CA . 7093 1 854 . 1 1 92 92 ALA CB C 13 17.236 0.400 . 1 . . . . 92 ALA CB . 7093 1 855 . 1 1 92 92 ALA N N 15 125.314 0.400 . 1 . . . . 92 ALA N . 7093 1 856 . 1 1 93 93 LEU H H 1 8.302 0.020 . 1 . . . . 93 LEU H . 7093 1 857 . 1 1 93 93 LEU HA H 1 3.904 0.020 . 1 . . . . 93 LEU HA . 7093 1 858 . 1 1 93 93 LEU HB2 H 1 1.976 0.020 . 2 . . . . 93 LEU HB2 . 7093 1 859 . 1 1 93 93 LEU HB3 H 1 1.113 0.020 . 2 . . . . 93 LEU HB3 . 7093 1 860 . 1 1 93 93 LEU HG H 1 1.201 0.020 . 1 . . . . 93 LEU HG . 7093 1 861 . 1 1 93 93 LEU HD11 H 1 0.709 0.020 . 2 . . . . 93 LEU HD1 . 7093 1 862 . 1 1 93 93 LEU HD12 H 1 0.709 0.020 . 2 . . . . 93 LEU HD1 . 7093 1 863 . 1 1 93 93 LEU HD13 H 1 0.709 0.020 . 2 . . . . 93 LEU HD1 . 7093 1 864 . 1 1 93 93 LEU CA C 13 56.887 0.400 . 1 . . . . 93 LEU CA . 7093 1 865 . 1 1 93 93 LEU CB C 13 41.250 0.400 . 1 . . . . 93 LEU CB . 7093 1 866 . 1 1 93 93 LEU CG C 13 25.613 0.400 . 1 . . . . 93 LEU CG . 7093 1 867 . 1 1 93 93 LEU CD1 C 13 25.613 0.400 . 1 . . . . 93 LEU CD1 . 7093 1 868 . 1 1 93 93 LEU N N 15 120.938 0.400 . 1 . . . . 93 LEU N . 7093 1 869 . 1 1 94 94 GLN H H 1 8.453 0.020 . 1 . . . . 94 GLN H . 7093 1 870 . 1 1 94 94 GLN HA H 1 3.783 0.020 . 1 . . . . 94 GLN HA . 7093 1 871 . 1 1 94 94 GLN HB2 H 1 2.168 0.020 . 1 . . . . 94 GLN HB2 . 7093 1 872 . 1 1 94 94 GLN HB3 H 1 2.168 0.020 . 1 . . . . 94 GLN HB3 . 7093 1 873 . 1 1 94 94 GLN HG2 H 1 2.669 0.020 . 2 . . . . 94 GLN HG2 . 7093 1 874 . 1 1 94 94 GLN HG3 H 1 2.468 0.020 . 2 . . . . 94 GLN HG3 . 7093 1 875 . 1 1 94 94 GLN HE21 H 1 7.680 0.020 . 2 . . . . 94 GLN HE21 . 7093 1 876 . 1 1 94 94 GLN HE22 H 1 6.912 0.020 . 2 . . . . 94 GLN HE22 . 7093 1 877 . 1 1 94 94 GLN CA C 13 60.015 0.400 . 1 . . . . 94 GLN CA . 7093 1 878 . 1 1 94 94 GLN CB C 13 29.436 0.400 . 1 . . . . 94 GLN CB . 7093 1 879 . 1 1 94 94 GLN CG C 13 34.996 0.400 . 1 . . . . 94 GLN CG . 7093 1 880 . 1 1 94 94 GLN N N 15 121.226 0.400 . 1 . . . . 94 GLN N . 7093 1 881 . 1 1 94 94 GLN NE2 N 15 113.741 0.400 . 1 . . . . 94 GLN NE2 . 7093 1 882 . 1 1 95 95 LYS H H 1 8.066 0.020 . 1 . . . . 95 LYS H . 7093 1 883 . 1 1 95 95 LYS HA H 1 3.848 0.020 . 1 . . . . 95 LYS HA . 7093 1 884 . 1 1 95 95 LYS HB2 H 1 1.960 0.020 . 2 . . . . 95 LYS HB2 . 7093 1 885 . 1 1 95 95 LYS HB3 H 1 1.859 0.020 . 2 . . . . 95 LYS HB3 . 7093 1 886 . 1 1 95 95 LYS HG2 H 1 1.499 0.020 . 2 . . . . 95 LYS HG2 . 7093 1 887 . 1 1 95 95 LYS HG3 H 1 1.376 0.020 . 2 . . . . 95 LYS HG3 . 7093 1 888 . 1 1 95 95 LYS HE2 H 1 2.957 0.020 . 1 . . . . 95 LYS HE2 . 7093 1 889 . 1 1 95 95 LYS HE3 H 1 2.957 0.020 . 1 . . . . 95 LYS HE3 . 7093 1 890 . 1 1 95 95 LYS CA C 13 59.320 0.400 . 1 . . . . 95 LYS CA . 7093 1 891 . 1 1 95 95 LYS CB C 13 32.563 0.400 . 1 . . . . 95 LYS CB . 7093 1 892 . 1 1 95 95 LYS CG C 13 24.571 0.400 . 1 . . . . 95 LYS CG . 7093 1 893 . 1 1 95 95 LYS CE C 13 41.945 0.400 . 1 . . . . 95 LYS CE . 7093 1 894 . 1 1 95 95 LYS N N 15 119.987 0.400 . 1 . . . . 95 LYS N . 7093 1 895 . 1 1 96 96 GLN H H 1 7.862 0.020 . 1 . . . . 96 GLN H . 7093 1 896 . 1 1 96 96 GLN HA H 1 4.050 0.020 . 1 . . . . 96 GLN HA . 7093 1 897 . 1 1 96 96 GLN HB2 H 1 2.019 0.020 . 1 . . . . 96 GLN HB2 . 7093 1 898 . 1 1 96 96 GLN HB3 H 1 2.019 0.020 . 1 . . . . 96 GLN HB3 . 7093 1 899 . 1 1 96 96 GLN HG2 H 1 2.421 0.020 . 2 . . . . 96 GLN HG2 . 7093 1 900 . 1 1 96 96 GLN HG3 H 1 2.266 0.020 . 2 . . . . 96 GLN HG3 . 7093 1 901 . 1 1 96 96 GLN HE21 H 1 7.611 0.020 . 2 . . . . 96 GLN HE21 . 7093 1 902 . 1 1 96 96 GLN HE22 H 1 6.800 0.020 . 2 . . . . 96 GLN HE22 . 7093 1 903 . 1 1 96 96 GLN CA C 13 57.930 0.400 . 1 . . . . 96 GLN CA . 7093 1 904 . 1 1 96 96 GLN CB C 13 29.088 0.400 . 1 . . . . 96 GLN CB . 7093 1 905 . 1 1 96 96 GLN CG C 13 32.911 0.400 . 1 . . . . 96 GLN CG . 7093 1 906 . 1 1 96 96 GLN N N 15 119.463 0.400 . 1 . . . . 96 GLN N . 7093 1 907 . 1 1 96 96 GLN NE2 N 15 112.457 0.400 . 1 . . . . 96 GLN NE2 . 7093 1 908 . 1 1 97 97 TYR H H 1 8.111 0.020 . 1 . . . . 97 TYR H . 7093 1 909 . 1 1 97 97 TYR HA H 1 4.333 0.020 . 1 . . . . 97 TYR HA . 7093 1 910 . 1 1 97 97 TYR HB2 H 1 3.064 0.020 . 1 . . . . 97 TYR HB2 . 7093 1 911 . 1 1 97 97 TYR HB3 H 1 3.064 0.020 . 1 . . . . 97 TYR HB3 . 7093 1 912 . 1 1 97 97 TYR HD1 H 1 6.991 0.020 . 1 . . . . 97 TYR HD1 . 7093 1 913 . 1 1 97 97 TYR HE1 H 1 6.711 0.020 . 1 . . . . 97 TYR HE1 . 7093 1 914 . 1 1 97 97 TYR CA C 13 60.710 0.400 . 1 . . . . 97 TYR CA . 7093 1 915 . 1 1 97 97 TYR CB C 13 37.081 0.400 . 1 . . . . 97 TYR CB . 7093 1 916 . 1 1 97 97 TYR CD1 C 13 132.112 0.400 . 1 . . . . 97 TYR CD1 . 7093 1 917 . 1 1 97 97 TYR CE1 C 13 117.110 0.400 . 1 . . . . 97 TYR CE1 . 7093 1 918 . 1 1 97 97 TYR N N 15 120.258 0.400 . 1 . . . . 97 TYR N . 7093 1 919 . 1 1 98 98 LEU H H 1 8.221 0.020 . 1 . . . . 98 LEU H . 7093 1 920 . 1 1 98 98 LEU HA H 1 3.974 0.020 . 1 . . . . 98 LEU HA . 7093 1 921 . 1 1 98 98 LEU HB2 H 1 1.925 0.020 . 2 . . . . 98 LEU HB2 . 7093 1 922 . 1 1 98 98 LEU HB3 H 1 1.578 0.020 . 2 . . . . 98 LEU HB3 . 7093 1 923 . 1 1 98 98 LEU HD11 H 1 0.945 0.020 . 2 . . . . 98 LEU HD1 . 7093 1 924 . 1 1 98 98 LEU HD12 H 1 0.945 0.020 . 2 . . . . 98 LEU HD1 . 7093 1 925 . 1 1 98 98 LEU HD13 H 1 0.945 0.020 . 2 . . . . 98 LEU HD1 . 7093 1 926 . 1 1 98 98 LEU HD21 H 1 0.874 0.020 . 2 . . . . 98 LEU HD2 . 7093 1 927 . 1 1 98 98 LEU HD22 H 1 0.874 0.020 . 2 . . . . 98 LEU HD2 . 7093 1 928 . 1 1 98 98 LEU HD23 H 1 0.874 0.020 . 2 . . . . 98 LEU HD2 . 7093 1 929 . 1 1 98 98 LEU CA C 13 56.887 0.400 . 1 . . . . 98 LEU CA . 7093 1 930 . 1 1 98 98 LEU CB C 13 40.876 0.400 . 1 . . . . 98 LEU CB . 7093 1 931 . 1 1 98 98 LEU CD1 C 13 24.571 0.400 . 1 . . . . 98 LEU CD1 . 7093 1 932 . 1 1 98 98 LEU CD2 C 13 24.571 0.400 . 1 . . . . 98 LEU CD2 . 7093 1 933 . 1 1 98 98 LEU N N 15 120.844 0.400 . 1 . . . . 98 LEU N . 7093 1 934 . 1 1 99 99 GLU H H 1 8.150 0.020 . 1 . . . . 99 GLU H . 7093 1 935 . 1 1 99 99 GLU HA H 1 4.035 0.020 . 1 . . . . 99 GLU HA . 7093 1 936 . 1 1 99 99 GLU HB2 H 1 2.621 0.020 . 2 . . . . 99 GLU HB2 . 7093 1 937 . 1 1 99 99 GLU HB3 H 1 2.438 0.020 . 2 . . . . 99 GLU HB3 . 7093 1 938 . 1 1 99 99 GLU CB C 13 33.258 0.400 . 1 . . . . 99 GLU CB . 7093 1 939 . 1 1 99 99 GLU N N 15 119.717 0.400 . 1 . . . . 99 GLU N . 7093 1 940 . 1 1 100 100 GLU H H 1 8.054 0.020 . 1 . . . . 100 GLU H . 7093 1 941 . 1 1 100 100 GLU HA H 1 4.166 0.020 . 1 . . . . 100 GLU HA . 7093 1 942 . 1 1 100 100 GLU HB2 H 1 2.109 0.020 . 2 . . . . 100 GLU HB2 . 7093 1 943 . 1 1 100 100 GLU HB3 H 1 2.048 0.020 . 2 . . . . 100 GLU HB3 . 7093 1 944 . 1 1 100 100 GLU HG2 H 1 2.444 0.020 . 2 . . . . 100 GLU HG2 . 7093 1 945 . 1 1 100 100 GLU HG3 H 1 2.242 0.020 . 2 . . . . 100 GLU HG3 . 7093 1 946 . 1 1 100 100 GLU CA C 13 57.235 0.400 . 1 . . . . 100 GLU CA . 7093 1 947 . 1 1 100 100 GLU CB C 13 29.783 0.400 . 1 . . . . 100 GLU CB . 7093 1 948 . 1 1 100 100 GLU CG C 13 36.386 0.400 . 1 . . . . 100 GLU CG . 7093 1 949 . 1 1 100 100 GLU N N 15 119.154 0.400 . 1 . . . . 100 GLU N . 7093 1 950 . 1 1 101 101 THR H H 1 7.785 0.020 . 1 . . . . 101 THR H . 7093 1 951 . 1 1 101 101 THR HA H 1 4.120 0.020 . 1 . . . . 101 THR HA . 7093 1 952 . 1 1 101 101 THR HB H 1 4.025 0.020 . 1 . . . . 101 THR HB . 7093 1 953 . 1 1 101 101 THR HG21 H 1 1.071 0.020 . 1 . . . . 101 THR HG2 . 7093 1 954 . 1 1 101 101 THR HG22 H 1 1.071 0.020 . 1 . . . . 101 THR HG2 . 7093 1 955 . 1 1 101 101 THR HG23 H 1 1.071 0.020 . 1 . . . . 101 THR HG2 . 7093 1 956 . 1 1 101 101 THR CA C 13 63.490 0.400 . 1 . . . . 101 THR CA . 7093 1 957 . 1 1 101 101 THR CB C 13 69.05 0.400 . 1 . . . . 101 THR CB . 7093 1 958 . 1 1 101 101 THR CG2 C 13 21.096 0.400 . 1 . . . . 101 THR CG2 . 7093 1 959 . 1 1 101 101 THR N N 15 113.840 0.400 . 1 . . . . 101 THR N . 7093 1 960 . 1 1 102 102 LEU H H 1 7.804 0.020 . 1 . . . . 102 LEU H . 7093 1 961 . 1 1 102 102 LEU HA H 1 4.180 0.020 . 1 . . . . 102 LEU HA . 7093 1 962 . 1 1 102 102 LEU HB2 H 1 1.713 0.020 . 2 . . . . 102 LEU HB2 . 7093 1 963 . 1 1 102 102 LEU HB3 H 1 1.490 0.020 . 2 . . . . 102 LEU HB3 . 7093 1 964 . 1 1 102 102 LEU HG H 1 1.615 0.020 . 1 . . . . 102 LEU HG . 7093 1 965 . 1 1 102 102 LEU HD11 H 1 0.830 0.020 . 2 . . . . 102 LEU HD1 . 7093 1 966 . 1 1 102 102 LEU HD12 H 1 0.830 0.020 . 2 . . . . 102 LEU HD1 . 7093 1 967 . 1 1 102 102 LEU HD13 H 1 0.830 0.020 . 2 . . . . 102 LEU HD1 . 7093 1 968 . 1 1 102 102 LEU CA C 13 55.845 0.400 . 1 . . . . 102 LEU CA . 7093 1 969 . 1 1 102 102 LEU CB C 13 41.598 0.400 . 1 . . . . 102 LEU CB . 7093 1 970 . 1 1 102 102 LEU CG C 13 26.308 0.400 . 1 . . . . 102 LEU CG . 7093 1 971 . 1 1 102 102 LEU CD1 C 13 22.833 0.400 . 1 . . . . 102 LEU CD1 . 7093 1 972 . 1 1 102 102 LEU N N 15 123.273 0.400 . 1 . . . . 102 LEU N . 7093 1 973 . 1 1 103 103 GLU H H 1 8.005 0.020 . 1 . . . . 103 GLU H . 7093 1 974 . 1 1 103 103 GLU HA H 1 4.102 0.020 . 1 . . . . 103 GLU HA . 7093 1 975 . 1 1 103 103 GLU HG3 H 1 1.911 0.020 . 2 . . . . 103 GLU HG3 . 7093 1 976 . 1 1 103 103 GLU CA C 13 56.540 0.400 . 1 . . . . 103 GLU CA . 7093 1 977 . 1 1 103 103 GLU CG C 13 29.088 0.400 . 1 . . . . 103 GLU CG . 7093 1 978 . 1 1 103 103 GLU N N 15 120.055 0.400 . 1 . . . . 103 GLU N . 7093 1 979 . 1 1 104 104 HIS H H 1 8.166 0.020 . 1 . . . . 104 HIS H . 7093 1 980 . 1 1 104 104 HIS HA H 1 4.408 0.020 . 1 . . . . 104 HIS HA . 7093 1 981 . 1 1 104 104 HIS HB2 H 1 3.185 0.020 . 2 . . . . 104 HIS HB2 . 7093 1 982 . 1 1 104 104 HIS HB3 H 1 3.064 0.020 . 2 . . . . 104 HIS HB3 . 7093 1 983 . 1 1 104 104 HIS HD2 H 1 7.019 0.020 . 1 . . . . 104 HIS HD2 . 7093 1 984 . 1 1 104 104 HIS HE1 H 1 8.065 0.020 . 1 . . . . 104 HIS HE1 . 7093 1 985 . 1 1 104 104 HIS CA C 13 56.887 0.400 . 1 . . . . 104 HIS CA . 7093 1 986 . 1 1 104 104 HIS CB C 13 30.131 0.400 . 1 . . . . 104 HIS CB . 7093 1 987 . 1 1 104 104 HIS CD2 C 13 118.751 0.400 . 1 . . . . 104 HIS CD2 . 7093 1 988 . 1 1 104 104 HIS CE1 C 13 136.801 0.400 . 1 . . . . 104 HIS CE1 . 7093 1 989 . 1 1 104 104 HIS N N 15 126.357 0.400 . 1 . . . . 104 HIS N . 7093 1 990 . 2 2 1 1 TSA H2 H 1 6.49 0.005 . 1 . . . . . . H2 . 7093 1 991 . 2 2 1 1 TSA H3 H 1 5.69 0.005 . 1 . . . . . . H3 . 7093 1 992 . 2 2 1 1 TSA H4 H 1 4.37 0.005 . 1 . . . . . . H4 . 7093 1 993 . 2 2 1 1 TSA H5 H 1 4.30 0.005 . 1 . . . . . . H5 . 7093 1 994 . 2 2 1 1 TSA H8 H 1 4.00 0.005 . 1 . . . . . . H8 . 7093 1 995 . 2 2 1 1 TSA HO5 H 1 6.33 0.005 . 1 . . . . . . HO5 . 7093 1 996 . 2 2 1 1 TSA H61 H 1 1.74 0.005 . 1 . . . . . . 1H6 . 7093 1 997 . 2 2 1 1 TSA H91 H 1 1.82 0.005 . 1 . . . . . . 1H9 . 7093 1 998 . 2 2 1 1 TSA H62 H 1 1.93 0.005 . 1 . . . . . . 2H6 . 7093 1 999 . 2 2 1 1 TSA H92 H 1 2.41 0.005 . 1 . . . . . . 2H9 . 7093 1 stop_ save_