data_17018 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17018 _Entry.Title ; DAXX helical bundle (DHB) domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-23 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2011-03-07 _Entry.Original_release_date 2011-03-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Eric Escobar . . . 17018 2 Lawrence McIntosh . P. . 17018 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17018 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DAXX helical bundle (DHB) domain' . 17018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17018 heteronucl_NOEs 1 17018 heteronucl_T1_relaxation 1 17018 heteronucl_T2_relaxation 1 17018 H_exch_rates 1 17018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 428 17018 '15N chemical shifts' 96 17018 '1H chemical shifts' 697 17018 'heteronuclear NOE values' 83 17018 'H exchange rates' 25 17018 'T1 relaxation values' 83 17018 'T2 relaxation values' 83 17018 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-03-07 2010-06-23 original author . 17018 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17018 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21134643 _Citation.Full_citation . _Citation.Title 'Structural characterization of the DAXX N-terminal helical bundle domain and its complex with Rassf1C' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 18 _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 1642 _Citation.Page_last 1653 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eric Escobar-Cabrera . . . 17018 1 2 Desmond Lau . K.W. . 17018 1 3 Serena Giovinazzi . R. . 17018 1 4 Ishov Alexander . M. . 17018 1 5 Lawrence McIntosh . P. . 17018 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DAXX 17018 1 'Helix bundle' 17018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17018 _Assembly.ID 1 _Assembly.Name 'DAXX helical bundle' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DAXX helical bundle' 1 $DAXX A . yes native no no . . . 17018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DAXX _Entity.Sf_category entity _Entity.Sf_framecode DAXX _Entity.Entry_ID 17018 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DAXX _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMGKKCYKLENEKLFEEF LELCKMQTADHPEVVPFLYN RQQRAHSLFLASAEFCNILS RVLSRARSRPAKLYVYINEL CTVLKAHSAKKKLN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 51-144 _Entity.Polymer_author_seq_details 'Residues 51-54 represent are non-native, and resulted from removing a His-tag with thrombin from a pET28a construct.' _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment DAXX55-144 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10950.916 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17019 . DAXX . . . . . 100.00 94 100.00 100.00 4.50e-61 . . . . 17018 1 2 no PDB 2KZS . "Daxx Helical Bundle (Dhb) Domain" . . . . . 100.00 94 100.00 100.00 4.50e-61 . . . . 17018 1 3 no PDB 2KZU . "Daxx Helical Bundle (Dhb) Domain RASSF1C COMPLEX" . . . . . 100.00 94 100.00 100.00 4.50e-61 . . . . 17018 1 4 no DBJ BAA34295 . "Daxx [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 5 no DBJ BAD92730 . "death-associated protein 6 variant [Homo sapiens]" . . . . . 79.79 293 100.00 100.00 8.26e-44 . . . . 17018 1 6 no DBJ BAF84876 . "unnamed protein product [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 1.78e-52 . . . . 17018 1 7 no DBJ BAG35867 . "unnamed protein product [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 1.87e-52 . . . . 17018 1 8 no DBJ BAG64733 . "unnamed protein product [Homo sapiens]" . . . . . 98.94 752 97.85 97.85 3.07e-52 . . . . 17018 1 9 no EMBL CAB09986 . "death-associated protein 6 [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.54e-52 . . . . 17018 1 10 no EMBL CAB09989 . "death-associated protein 6 [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.54e-52 . . . . 17018 1 11 no EMBL CAG33366 . "DAXX [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 12 no GB AAB66585 . "Fas-binding protein Daxx [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 1.41e-52 . . . . 17018 1 13 no GB AAB92671 . "Fas binding protein [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 14 no GB AAC39853 . "CENP-C binding protein [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 15 no GB AAC72843 . "ETS1 associated protein EAP1/Daxx [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 3.18e-55 . . . . 17018 1 16 no GB AAI09074 . "Death-domain associated protein [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 17 no REF NP_001135441 . "death domain-associated protein 6 isoform a [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 18 no REF NP_001135442 . "death domain-associated protein 6 isoform b [Homo sapiens]" . . . . . 98.94 752 97.85 97.85 3.07e-52 . . . . 17018 1 19 no REF NP_001241646 . "death domain-associated protein 6 isoform c [Homo sapiens]" . . . . . 73.40 665 100.00 100.00 1.09e-36 . . . . 17018 1 20 no REF NP_001341 . "death domain-associated protein 6 isoform a [Homo sapiens]" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 21 no REF XP_001170728 . "PREDICTED: death domain-associated protein 6 isoform X2 [Pan troglodytes]" . . . . . 98.94 742 97.85 97.85 2.46e-52 . . . . 17018 1 22 no SP Q9UER7 . "RecName: Full=Death domain-associated protein 6; AltName: Full=Daxx; Short=hDaxx; AltName: Full=ETS1-associated protein 1; Shor" . . . . . 98.94 740 97.85 97.85 2.21e-52 . . . . 17018 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Mediates protein-protein interactions with Rassf1C, p53 and Mdm2' 17018 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 51 GLY . 17018 1 2 52 SER . 17018 1 3 53 HIS . 17018 1 4 54 MET . 17018 1 5 55 GLY . 17018 1 6 56 LYS . 17018 1 7 57 LYS . 17018 1 8 58 CYS . 17018 1 9 59 TYR . 17018 1 10 60 LYS . 17018 1 11 61 LEU . 17018 1 12 62 GLU . 17018 1 13 63 ASN . 17018 1 14 64 GLU . 17018 1 15 65 LYS . 17018 1 16 66 LEU . 17018 1 17 67 PHE . 17018 1 18 68 GLU . 17018 1 19 69 GLU . 17018 1 20 70 PHE . 17018 1 21 71 LEU . 17018 1 22 72 GLU . 17018 1 23 73 LEU . 17018 1 24 74 CYS . 17018 1 25 75 LYS . 17018 1 26 76 MET . 17018 1 27 77 GLN . 17018 1 28 78 THR . 17018 1 29 79 ALA . 17018 1 30 80 ASP . 17018 1 31 81 HIS . 17018 1 32 82 PRO . 17018 1 33 83 GLU . 17018 1 34 84 VAL . 17018 1 35 85 VAL . 17018 1 36 86 PRO . 17018 1 37 87 PHE . 17018 1 38 88 LEU . 17018 1 39 89 TYR . 17018 1 40 90 ASN . 17018 1 41 91 ARG . 17018 1 42 92 GLN . 17018 1 43 93 GLN . 17018 1 44 94 ARG . 17018 1 45 95 ALA . 17018 1 46 96 HIS . 17018 1 47 97 SER . 17018 1 48 98 LEU . 17018 1 49 99 PHE . 17018 1 50 100 LEU . 17018 1 51 101 ALA . 17018 1 52 102 SER . 17018 1 53 103 ALA . 17018 1 54 104 GLU . 17018 1 55 105 PHE . 17018 1 56 106 CYS . 17018 1 57 107 ASN . 17018 1 58 108 ILE . 17018 1 59 109 LEU . 17018 1 60 110 SER . 17018 1 61 111 ARG . 17018 1 62 112 VAL . 17018 1 63 113 LEU . 17018 1 64 114 SER . 17018 1 65 115 ARG . 17018 1 66 116 ALA . 17018 1 67 117 ARG . 17018 1 68 118 SER . 17018 1 69 119 ARG . 17018 1 70 120 PRO . 17018 1 71 121 ALA . 17018 1 72 122 LYS . 17018 1 73 123 LEU . 17018 1 74 124 TYR . 17018 1 75 125 VAL . 17018 1 76 126 TYR . 17018 1 77 127 ILE . 17018 1 78 128 ASN . 17018 1 79 129 GLU . 17018 1 80 130 LEU . 17018 1 81 131 CYS . 17018 1 82 132 THR . 17018 1 83 133 VAL . 17018 1 84 134 LEU . 17018 1 85 135 LYS . 17018 1 86 136 ALA . 17018 1 87 137 HIS . 17018 1 88 138 SER . 17018 1 89 139 ALA . 17018 1 90 140 LYS . 17018 1 91 141 LYS . 17018 1 92 142 LYS . 17018 1 93 143 LEU . 17018 1 94 144 ASN . 17018 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17018 1 . SER 2 2 17018 1 . HIS 3 3 17018 1 . MET 4 4 17018 1 . GLY 5 5 17018 1 . LYS 6 6 17018 1 . LYS 7 7 17018 1 . CYS 8 8 17018 1 . TYR 9 9 17018 1 . LYS 10 10 17018 1 . LEU 11 11 17018 1 . GLU 12 12 17018 1 . ASN 13 13 17018 1 . GLU 14 14 17018 1 . LYS 15 15 17018 1 . LEU 16 16 17018 1 . PHE 17 17 17018 1 . GLU 18 18 17018 1 . GLU 19 19 17018 1 . PHE 20 20 17018 1 . LEU 21 21 17018 1 . GLU 22 22 17018 1 . LEU 23 23 17018 1 . CYS 24 24 17018 1 . LYS 25 25 17018 1 . MET 26 26 17018 1 . GLN 27 27 17018 1 . THR 28 28 17018 1 . ALA 29 29 17018 1 . ASP 30 30 17018 1 . HIS 31 31 17018 1 . PRO 32 32 17018 1 . GLU 33 33 17018 1 . VAL 34 34 17018 1 . VAL 35 35 17018 1 . PRO 36 36 17018 1 . PHE 37 37 17018 1 . LEU 38 38 17018 1 . TYR 39 39 17018 1 . ASN 40 40 17018 1 . ARG 41 41 17018 1 . GLN 42 42 17018 1 . GLN 43 43 17018 1 . ARG 44 44 17018 1 . ALA 45 45 17018 1 . HIS 46 46 17018 1 . SER 47 47 17018 1 . LEU 48 48 17018 1 . PHE 49 49 17018 1 . LEU 50 50 17018 1 . ALA 51 51 17018 1 . SER 52 52 17018 1 . ALA 53 53 17018 1 . GLU 54 54 17018 1 . PHE 55 55 17018 1 . CYS 56 56 17018 1 . ASN 57 57 17018 1 . ILE 58 58 17018 1 . LEU 59 59 17018 1 . SER 60 60 17018 1 . ARG 61 61 17018 1 . VAL 62 62 17018 1 . LEU 63 63 17018 1 . SER 64 64 17018 1 . ARG 65 65 17018 1 . ALA 66 66 17018 1 . ARG 67 67 17018 1 . SER 68 68 17018 1 . ARG 69 69 17018 1 . PRO 70 70 17018 1 . ALA 71 71 17018 1 . LYS 72 72 17018 1 . LEU 73 73 17018 1 . TYR 74 74 17018 1 . VAL 75 75 17018 1 . TYR 76 76 17018 1 . ILE 77 77 17018 1 . ASN 78 78 17018 1 . GLU 79 79 17018 1 . LEU 80 80 17018 1 . CYS 81 81 17018 1 . THR 82 82 17018 1 . VAL 83 83 17018 1 . LEU 84 84 17018 1 . LYS 85 85 17018 1 . ALA 86 86 17018 1 . HIS 87 87 17018 1 . SER 88 88 17018 1 . ALA 89 89 17018 1 . LYS 90 90 17018 1 . LYS 91 91 17018 1 . LYS 92 92 17018 1 . LEU 93 93 17018 1 . ASN 94 94 17018 1 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 17018 _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 $DAXX . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17018 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 17018 _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 $DAXX . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pET28a . . . 'Cloned into pET28a from a human cDNA library, using NdeI and XhoI' . . 17018 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17018 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAXX '[U-100% 13C; U-100% 15N]' . . 1 $DAXX . . 1.2 . . mM . . . . 17018 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17018 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 17018 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 17018 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17018 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17018 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17018 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAXX '[U-10% 13C]' . . 1 $DAXX . . 0.8 . . mM . . . . 17018 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17018 2 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 17018 2 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 17018 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17018 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17018 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17018 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.16 . M 17018 1 pH 6.5 . pH 17018 1 pressure 1 . atm 17018 1 temperature 298 . K 17018 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17018 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details 'using CNS 1.2' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17018 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'semi-automatic peak assignment' 17018 1 'structure solution' 17018 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17018 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17018 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17018 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17018 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 17018 1 2 spectrometer_2 Varian Unity . 500 . . . 17018 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17018 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 10 '3D H(CC)(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 11 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 12 '2D (HB)CBCGCDCE)HE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 13 '2D HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17018 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 15 'CT methyl-methyl-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 16 'CT amide-methyl-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 17 '2D IPAP-HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17018 1 18 '2D heteronuclear NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17018 1 19 '2D T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17018 1 20 '2D T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17018 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17018 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17018 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17018 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17018 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17018 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17018 1 2 '3D HNCACB' . . . 17018 1 3 '2D 1H-13C HSQC' . . . 17018 1 4 '3D CBCA(CO)NH' . . . 17018 1 5 '3D HBHA(CO)NH' . . . 17018 1 6 '3D HCCH-TOCSY' . . . 17018 1 7 '3D 1H-15N NOESY' . . . 17018 1 8 '3D 1H-15N TOCSY' . . . 17018 1 9 '3D 1H-13C NOESY' . . . 17018 1 10 '3D H(CC)(CO)NH-TOCSY' . . . 17018 1 11 '2D (HB)CB(CGCD)HD' . . . 17018 1 12 '2D (HB)CBCGCDCE)HE' . . . 17018 1 15 'CT methyl-methyl-HSQC' . . . 17018 1 16 'CT amide-methyl-HSQC' . . . 17018 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 HIS HA H 1 4.672 0.002 . 1 . . . . 53 H HA . 17018 1 2 . 1 1 3 3 HIS HB2 H 1 3.169 0.002 . 2 . . . . 53 H HB2 . 17018 1 3 . 1 1 3 3 HIS HB3 H 1 3.117 0.020 . 2 . . . . 53 H HB3 . 17018 1 4 . 1 1 3 3 HIS HD2 H 1 7.072 0.002 . 1 . . . . 53 H HD2 . 17018 1 5 . 1 1 3 3 HIS HE1 H 1 7.975 0.001 . 1 . . . . 53 H HE1 . 17018 1 6 . 1 1 3 3 HIS C C 13 175.343 0.200 . 1 . . . . 53 H C . 17018 1 7 . 1 1 3 3 HIS CA C 13 56.389 0.009 . 1 . . . . 53 H CA . 17018 1 8 . 1 1 3 3 HIS CB C 13 30.539 0.028 . 1 . . . . 53 H CB . 17018 1 9 . 1 1 3 3 HIS CD2 C 13 119.934 0.004 . 1 . . . . 53 H CD2 . 17018 1 10 . 1 1 3 3 HIS CE1 C 13 138.159 0.031 . 1 . . . . 53 H CE1 . 17018 1 11 . 1 1 4 4 MET H H 1 8.425 0.004 . 1 . . . . 54 M HN . 17018 1 12 . 1 1 4 4 MET HA H 1 4.468 0.002 . 1 . . . . 54 M HA . 17018 1 13 . 1 1 4 4 MET HB2 H 1 2.105 0.007 . 2 . . . . 54 M HB2 . 17018 1 14 . 1 1 4 4 MET HB3 H 1 1.980 0.003 . 2 . . . . 54 M HB3 . 17018 1 15 . 1 1 4 4 MET HE1 H 1 2.080 0.016 . 1 . . . . 54 M QE . 17018 1 16 . 1 1 4 4 MET HE2 H 1 2.080 0.016 . 1 . . . . 54 M QE . 17018 1 17 . 1 1 4 4 MET HE3 H 1 2.080 0.016 . 1 . . . . 54 M QE . 17018 1 18 . 1 1 4 4 MET HG2 H 1 2.542 0.012 . 2 . . . . 54 M HG2 . 17018 1 19 . 1 1 4 4 MET HG3 H 1 2.466 0.016 . 2 . . . . 54 M HG3 . 17018 1 20 . 1 1 4 4 MET C C 13 176.559 0.200 . 1 . . . . 54 M C . 17018 1 21 . 1 1 4 4 MET CA C 13 55.589 0.041 . 1 . . . . 54 M CA . 17018 1 22 . 1 1 4 4 MET CB C 13 32.681 0.049 . 1 . . . . 54 M CB . 17018 1 23 . 1 1 4 4 MET CE C 13 16.921 0.044 . 1 . . . . 54 M CE . 17018 1 24 . 1 1 4 4 MET CG C 13 31.956 0.032 . 1 . . . . 54 M CG . 17018 1 25 . 1 1 4 4 MET N N 15 122.110 0.044 . 1 . . . . 54 M N . 17018 1 26 . 1 1 5 5 GLY H H 1 8.437 0.004 . 1 . . . . 55 G HN . 17018 1 27 . 1 1 5 5 GLY HA2 H 1 3.972 0.002 . 2 . . . . 55 G QA . 17018 1 28 . 1 1 5 5 GLY HA3 H 1 3.972 0.002 . 2 . . . . 55 G QA . 17018 1 29 . 1 1 5 5 GLY C C 13 173.855 0.200 . 1 . . . . 55 G C . 17018 1 30 . 1 1 5 5 GLY CA C 13 45.293 0.018 . 1 . . . . 55 G CA . 17018 1 31 . 1 1 5 5 GLY N N 15 110.147 0.007 . 1 . . . . 55 G N . 17018 1 32 . 1 1 6 6 LYS H H 1 8.146 0.003 . 1 . . . . 56 K HN . 17018 1 33 . 1 1 6 6 LYS HA H 1 4.359 0.004 . 1 . . . . 56 K HA . 17018 1 34 . 1 1 6 6 LYS HB2 H 1 1.822 0.008 . 2 . . . . 56 K HB2 . 17018 1 35 . 1 1 6 6 LYS HB3 H 1 1.687 0.002 . 2 . . . . 56 K HB3 . 17018 1 36 . 1 1 6 6 LYS HE2 H 1 2.913 0.020 . 2 . . . . 56 K QE . 17018 1 37 . 1 1 6 6 LYS HE3 H 1 2.913 0.020 . 2 . . . . 56 K QE . 17018 1 38 . 1 1 6 6 LYS HG2 H 1 1.350 0.016 . 2 . . . . 56 K QG . 17018 1 39 . 1 1 6 6 LYS HG3 H 1 1.350 0.016 . 2 . . . . 56 K QG . 17018 1 40 . 1 1 6 6 LYS CA C 13 56.205 0.006 . 1 . . . . 56 K CA . 17018 1 41 . 1 1 6 6 LYS CB C 13 33.310 0.054 . 1 . . . . 56 K CB . 17018 1 42 . 1 1 6 6 LYS CD C 13 29.298 0.200 . 1 . . . . 56 K CD . 17018 1 43 . 1 1 6 6 LYS CE C 13 42.198 0.200 . 1 . . . . 56 K CE . 17018 1 44 . 1 1 6 6 LYS CG C 13 24.810 0.044 . 1 . . . . 56 K CG . 17018 1 45 . 1 1 6 6 LYS N N 15 121.097 0.034 . 1 . . . . 56 K N . 17018 1 46 . 1 1 7 7 LYS H H 1 8.337 0.003 . 1 . . . . 57 K HN . 17018 1 47 . 1 1 7 7 LYS HA H 1 4.250 0.005 . 1 . . . . 57 K HA . 17018 1 48 . 1 1 7 7 LYS HB2 H 1 1.656 0.007 . 2 . . . . 57 K QB . 17018 1 49 . 1 1 7 7 LYS HB3 H 1 1.656 0.007 . 2 . . . . 57 K QB . 17018 1 50 . 1 1 7 7 LYS HD2 H 1 1.534 0.014 . 2 . . . . 57 K QD . 17018 1 51 . 1 1 7 7 LYS HD3 H 1 1.534 0.014 . 2 . . . . 57 K QD . 17018 1 52 . 1 1 7 7 LYS HE2 H 1 2.751 0.001 . 2 . . . . 57 K HE2 . 17018 1 53 . 1 1 7 7 LYS HE3 H 1 2.714 0.009 . 2 . . . . 57 K HE3 . 17018 1 54 . 1 1 7 7 LYS HG2 H 1 1.206 0.009 . 2 . . . . 57 K HG2 . 17018 1 55 . 1 1 7 7 LYS HG3 H 1 1.048 0.009 . 2 . . . . 57 K HG3 . 17018 1 56 . 1 1 7 7 LYS C C 13 175.074 0.200 . 1 . . . . 57 K C . 17018 1 57 . 1 1 7 7 LYS CA C 13 56.432 0.033 . 1 . . . . 57 K CA . 17018 1 58 . 1 1 7 7 LYS CB C 13 33.485 0.049 . 1 . . . . 57 K CB . 17018 1 59 . 1 1 7 7 LYS CD C 13 29.019 0.068 . 1 . . . . 57 K CD . 17018 1 60 . 1 1 7 7 LYS CE C 13 42.163 0.015 . 1 . . . . 57 K CE . 17018 1 61 . 1 1 7 7 LYS CG C 13 24.864 0.035 . 1 . . . . 57 K CG . 17018 1 62 . 1 1 7 7 LYS N N 15 123.076 0.133 . 1 . . . . 57 K N . 17018 1 63 . 1 1 8 8 CYS H H 1 8.231 0.004 . 1 . . . . 58 C HN . 17018 1 64 . 1 1 8 8 CYS HA H 1 4.563 0.004 . 1 . . . . 58 C HA . 17018 1 65 . 1 1 8 8 CYS HB2 H 1 2.880 0.004 . 2 . . . . 58 C QB . 17018 1 66 . 1 1 8 8 CYS HB3 H 1 2.880 0.004 . 2 . . . . 58 C QB . 17018 1 67 . 1 1 8 8 CYS C C 13 175.565 0.200 . 1 . . . . 58 C C . 17018 1 68 . 1 1 8 8 CYS CA C 13 59.554 0.012 . 1 . . . . 58 C CA . 17018 1 69 . 1 1 8 8 CYS CB C 13 29.301 0.029 . 1 . . . . 58 C CB . 17018 1 70 . 1 1 8 8 CYS N N 15 124.268 0.027 . 1 . . . . 58 C N . 17018 1 71 . 1 1 9 9 TYR H H 1 8.397 0.004 . 1 . . . . 59 Y HN . 17018 1 72 . 1 1 9 9 TYR HA H 1 4.619 0.005 . 1 . . . . 59 Y HA . 17018 1 73 . 1 1 9 9 TYR HB2 H 1 3.172 0.004 . 2 . . . . 59 Y HB2 . 17018 1 74 . 1 1 9 9 TYR HB3 H 1 2.381 0.004 . 2 . . . . 59 Y HB3 . 17018 1 75 . 1 1 9 9 TYR HD1 H 1 7.147 0.003 . 3 . . . . 59 Y QD . 17018 1 76 . 1 1 9 9 TYR HD2 H 1 7.147 0.003 . 3 . . . . 59 Y QD . 17018 1 77 . 1 1 9 9 TYR HE1 H 1 6.838 0.009 . 3 . . . . 59 Y QE . 17018 1 78 . 1 1 9 9 TYR HE2 H 1 6.838 0.009 . 3 . . . . 59 Y QE . 17018 1 79 . 1 1 9 9 TYR C C 13 175.096 0.200 . 1 . . . . 59 Y C . 17018 1 80 . 1 1 9 9 TYR CA C 13 59.276 0.058 . 1 . . . . 59 Y CA . 17018 1 81 . 1 1 9 9 TYR CB C 13 37.718 0.039 . 1 . . . . 59 Y CB . 17018 1 82 . 1 1 9 9 TYR CD1 C 13 133.433 0.045 . 3 . . . . 59 Y CD1 . 17018 1 83 . 1 1 9 9 TYR CE1 C 13 118.182 0.037 . 3 . . . . 59 Y CE1 . 17018 1 84 . 1 1 9 9 TYR N N 15 126.773 0.028 . 1 . . . . 59 Y N . 17018 1 85 . 1 1 10 10 LYS H H 1 9.194 0.004 . 1 . . . . 60 K HN . 17018 1 86 . 1 1 10 10 LYS HA H 1 3.984 0.005 . 1 . . . . 60 K HA . 17018 1 87 . 1 1 10 10 LYS HB2 H 1 1.902 0.014 . 2 . . . . 60 K HB2 . 17018 1 88 . 1 1 10 10 LYS HB3 H 1 1.855 0.012 . 2 . . . . 60 K HB3 . 17018 1 89 . 1 1 10 10 LYS HD2 H 1 1.716 0.004 . 2 . . . . 60 K HD2 . 17018 1 90 . 1 1 10 10 LYS HD3 H 1 1.584 0.010 . 2 . . . . 60 K HD3 . 17018 1 91 . 1 1 10 10 LYS HE2 H 1 2.986 0.005 . 2 . . . . 60 K QE . 17018 1 92 . 1 1 10 10 LYS HE3 H 1 2.986 0.005 . 2 . . . . 60 K QE . 17018 1 93 . 1 1 10 10 LYS HG2 H 1 1.421 0.012 . 2 . . . . 60 K HG2 . 17018 1 94 . 1 1 10 10 LYS HG3 H 1 1.300 0.009 . 2 . . . . 60 K HG3 . 17018 1 95 . 1 1 10 10 LYS C C 13 178.263 0.200 . 1 . . . . 60 K C . 17018 1 96 . 1 1 10 10 LYS CA C 13 61.898 0.041 . 1 . . . . 60 K CA . 17018 1 97 . 1 1 10 10 LYS CB C 13 33.787 0.045 . 1 . . . . 60 K CB . 17018 1 98 . 1 1 10 10 LYS CD C 13 29.708 0.101 . 1 . . . . 60 K CD . 17018 1 99 . 1 1 10 10 LYS CE C 13 42.228 0.009 . 1 . . . . 60 K CE . 17018 1 100 . 1 1 10 10 LYS CG C 13 25.031 0.048 . 1 . . . . 60 K CG . 17018 1 101 . 1 1 10 10 LYS N N 15 123.987 0.036 . 1 . . . . 60 K N . 17018 1 102 . 1 1 11 11 LEU H H 1 8.396 0.004 . 1 . . . . 61 L HN . 17018 1 103 . 1 1 11 11 LEU HA H 1 4.164 0.004 . 1 . . . . 61 L HA . 17018 1 104 . 1 1 11 11 LEU HB2 H 1 1.718 0.005 . 2 . . . . 61 L HB2 . 17018 1 105 . 1 1 11 11 LEU HB3 H 1 1.574 0.003 . 2 . . . . 61 L HB3 . 17018 1 106 . 1 1 11 11 LEU HD11 H 1 0.944 0.013 . . . . . . 61 L QD1 . 17018 1 107 . 1 1 11 11 LEU HD12 H 1 0.944 0.013 . . . . . . 61 L QD1 . 17018 1 108 . 1 1 11 11 LEU HD13 H 1 0.944 0.013 . . . . . . 61 L QD1 . 17018 1 109 . 1 1 11 11 LEU HD21 H 1 0.893 0.009 . . . . . . 61 L QD2 . 17018 1 110 . 1 1 11 11 LEU HD22 H 1 0.893 0.009 . . . . . . 61 L QD2 . 17018 1 111 . 1 1 11 11 LEU HD23 H 1 0.893 0.009 . . . . . . 61 L QD2 . 17018 1 112 . 1 1 11 11 LEU HG H 1 1.687 0.013 . 1 . . . . 61 L HG . 17018 1 113 . 1 1 11 11 LEU C C 13 179.937 0.200 . 1 . . . . 61 L C . 17018 1 114 . 1 1 11 11 LEU CA C 13 58.029 0.038 . 1 . . . . 61 L CA . 17018 1 115 . 1 1 11 11 LEU CB C 13 41.271 0.027 . 1 . . . . 61 L CB . 17018 1 116 . 1 1 11 11 LEU CD1 C 13 24.849 0.043 . 2 . . . . 61 L CD1 . 17018 1 117 . 1 1 11 11 LEU CD2 C 13 23.647 0.046 . 2 . . . . 61 L CD2 . 17018 1 118 . 1 1 11 11 LEU CG C 13 27.406 0.052 . 1 . . . . 61 L CG . 17018 1 119 . 1 1 11 11 LEU N N 15 118.211 0.033 . 1 . . . . 61 L N . 17018 1 120 . 1 1 12 12 GLU H H 1 8.610 0.003 . 1 . . . . 62 E HN . 17018 1 121 . 1 1 12 12 GLU HA H 1 3.976 0.003 . 1 . . . . 62 E HA . 17018 1 122 . 1 1 12 12 GLU HB2 H 1 2.127 0.005 . 2 . . . . 62 E HB2 . 17018 1 123 . 1 1 12 12 GLU HB3 H 1 1.943 0.007 . 2 . . . . 62 E HB3 . 17018 1 124 . 1 1 12 12 GLU HG2 H 1 2.432 0.004 . 2 . . . . 62 E HG2 . 17018 1 125 . 1 1 12 12 GLU HG3 H 1 2.273 0.002 . 2 . . . . 62 E HG3 . 17018 1 126 . 1 1 12 12 GLU C C 13 178.716 0.200 . 1 . . . . 62 E C . 17018 1 127 . 1 1 12 12 GLU CA C 13 60.087 0.015 . 1 . . . . 62 E CA . 17018 1 128 . 1 1 12 12 GLU CB C 13 29.243 0.031 . 1 . . . . 62 E CB . 17018 1 129 . 1 1 12 12 GLU CG C 13 36.294 0.018 . 1 . . . . 62 E CG . 17018 1 130 . 1 1 12 12 GLU N N 15 122.250 0.033 . 1 . . . . 62 E N . 17018 1 131 . 1 1 13 13 ASN H H 1 8.980 0.003 . 1 . . . . 63 N HN . 17018 1 132 . 1 1 13 13 ASN HA H 1 4.400 0.004 . 1 . . . . 63 N HA . 17018 1 133 . 1 1 13 13 ASN HB2 H 1 3.102 0.008 . 2 . . . . 63 N HB2 . 17018 1 134 . 1 1 13 13 ASN HB3 H 1 2.458 0.005 . 2 . . . . 63 N HB3 . 17018 1 135 . 1 1 13 13 ASN HD21 H 1 6.880 0.002 . 2 . . . . 63 N HD21 . 17018 1 136 . 1 1 13 13 ASN HD22 H 1 6.376 0.004 . 2 . . . . 63 N HD22 . 17018 1 137 . 1 1 13 13 ASN C C 13 179.713 0.200 . 1 . . . . 63 N C . 17018 1 138 . 1 1 13 13 ASN CA C 13 55.223 0.058 . 1 . . . . 63 N CA . 17018 1 139 . 1 1 13 13 ASN CB C 13 37.423 0.028 . 1 . . . . 63 N CB . 17018 1 140 . 1 1 13 13 ASN N N 15 118.702 0.023 . 1 . . . . 63 N N . 17018 1 141 . 1 1 13 13 ASN ND2 N 15 103.394 0.040 . 1 . . . . 63 N ND2 . 17018 1 142 . 1 1 14 14 GLU H H 1 8.291 0.004 . 1 . . . . 64 E HN . 17018 1 143 . 1 1 14 14 GLU HA H 1 4.143 0.004 . 1 . . . . 64 E HA . 17018 1 144 . 1 1 14 14 GLU HB2 H 1 2.318 0.004 . 2 . . . . 64 E HB2 . 17018 1 145 . 1 1 14 14 GLU HB3 H 1 2.144 0.008 . 2 . . . . 64 E HB3 . 17018 1 146 . 1 1 14 14 GLU HG2 H 1 2.682 0.008 . 2 . . . . 64 E HG2 . 17018 1 147 . 1 1 14 14 GLU HG3 H 1 2.305 0.016 . 2 . . . . 64 E HG3 . 17018 1 148 . 1 1 14 14 GLU C C 13 179.094 0.200 . 1 . . . . 64 E C . 17018 1 149 . 1 1 14 14 GLU CA C 13 60.237 0.024 . 1 . . . . 64 E CA . 17018 1 150 . 1 1 14 14 GLU CB C 13 29.355 0.039 . 1 . . . . 64 E CB . 17018 1 151 . 1 1 14 14 GLU CG C 13 37.032 0.045 . 1 . . . . 64 E CG . 17018 1 152 . 1 1 14 14 GLU N N 15 123.781 0.020 . 1 . . . . 64 E N . 17018 1 153 . 1 1 15 15 LYS H H 1 7.852 0.004 . 1 . . . . 65 K HN . 17018 1 154 . 1 1 15 15 LYS HA H 1 4.174 0.002 . 1 . . . . 65 K HA . 17018 1 155 . 1 1 15 15 LYS HB2 H 1 2.020 0.003 . 2 . . . . 65 K QB . 17018 1 156 . 1 1 15 15 LYS HB3 H 1 2.020 0.003 . 2 . . . . 65 K QB . 17018 1 157 . 1 1 15 15 LYS HD2 H 1 1.473 0.004 . 2 . . . . 65 K QD . 17018 1 158 . 1 1 15 15 LYS HD3 H 1 1.473 0.004 . 2 . . . . 65 K QD . 17018 1 159 . 1 1 15 15 LYS HE2 H 1 2.967 0.002 . 2 . . . . 65 K QE . 17018 1 160 . 1 1 15 15 LYS HE3 H 1 2.967 0.002 . 2 . . . . 65 K QE . 17018 1 161 . 1 1 15 15 LYS HG2 H 1 1.623 0.003 . 2 . . . . 65 K HG2 . 17018 1 162 . 1 1 15 15 LYS HG3 H 1 1.481 0.005 . 2 . . . . 65 K HG3 . 17018 1 163 . 1 1 15 15 LYS C C 13 179.908 0.200 . 1 . . . . 65 K C . 17018 1 164 . 1 1 15 15 LYS CA C 13 59.392 0.038 . 1 . . . . 65 K CA . 17018 1 165 . 1 1 15 15 LYS CB C 13 32.104 0.023 . 1 . . . . 65 K CB . 17018 1 166 . 1 1 15 15 LYS CD C 13 29.257 0.017 . 1 . . . . 65 K CD . 17018 1 167 . 1 1 15 15 LYS CE C 13 42.201 0.200 . 1 . . . . 65 K CE . 17018 1 168 . 1 1 15 15 LYS CG C 13 24.803 0.055 . 1 . . . . 65 K CG . 17018 1 169 . 1 1 15 15 LYS N N 15 120.629 0.025 . 1 . . . . 65 K N . 17018 1 170 . 1 1 16 16 LEU H H 1 8.547 0.005 . 1 . . . . 66 L HN . 17018 1 171 . 1 1 16 16 LEU HA H 1 4.115 0.003 . 1 . . . . 66 L HA . 17018 1 172 . 1 1 16 16 LEU HB2 H 1 1.937 0.011 . 2 . . . . 66 L HB2 . 17018 1 173 . 1 1 16 16 LEU HB3 H 1 1.180 0.010 . 2 . . . . 66 L HB3 . 17018 1 174 . 1 1 16 16 LEU HD11 H 1 0.905 0.011 . . . . . . 66 L QD1 . 17018 1 175 . 1 1 16 16 LEU HD12 H 1 0.905 0.011 . . . . . . 66 L QD1 . 17018 1 176 . 1 1 16 16 LEU HD13 H 1 0.905 0.011 . . . . . . 66 L QD1 . 17018 1 177 . 1 1 16 16 LEU HD21 H 1 0.796 0.008 . . . . . . 66 L QD2 . 17018 1 178 . 1 1 16 16 LEU HD22 H 1 0.796 0.008 . . . . . . 66 L QD2 . 17018 1 179 . 1 1 16 16 LEU HD23 H 1 0.796 0.008 . . . . . . 66 L QD2 . 17018 1 180 . 1 1 16 16 LEU HG H 1 1.879 0.008 . 1 . . . . 66 L HG . 17018 1 181 . 1 1 16 16 LEU C C 13 178.780 0.200 . 1 . . . . 66 L C . 17018 1 182 . 1 1 16 16 LEU CA C 13 57.827 0.029 . 1 . . . . 66 L CA . 17018 1 183 . 1 1 16 16 LEU CB C 13 43.735 0.028 . 1 . . . . 66 L CB . 17018 1 184 . 1 1 16 16 LEU CD1 C 13 27.239 0.035 . 2 . . . . 66 L CD1 . 17018 1 185 . 1 1 16 16 LEU CD2 C 13 22.940 0.052 . 2 . . . . 66 L CD2 . 17018 1 186 . 1 1 16 16 LEU CG C 13 27.275 0.035 . 1 . . . . 66 L CG . 17018 1 187 . 1 1 16 16 LEU N N 15 120.133 0.022 . 1 . . . . 66 L N . 17018 1 188 . 1 1 17 17 PHE H H 1 8.573 0.003 . 1 . . . . 67 F HN . 17018 1 189 . 1 1 17 17 PHE HA H 1 4.087 0.005 . 1 . . . . 67 F HA . 17018 1 190 . 1 1 17 17 PHE HB2 H 1 3.243 0.003 . 2 . . . . 67 F QB . 17018 1 191 . 1 1 17 17 PHE HB3 H 1 3.243 0.003 . 2 . . . . 67 F QB . 17018 1 192 . 1 1 17 17 PHE HD1 H 1 7.339 0.005 . 3 . . . . 67 F QD . 17018 1 193 . 1 1 17 17 PHE HD2 H 1 7.339 0.005 . 3 . . . . 67 F QD . 17018 1 194 . 1 1 17 17 PHE HE1 H 1 7.219 0.003 . 3 . . . . 67 F QE . 17018 1 195 . 1 1 17 17 PHE HE2 H 1 7.219 0.003 . 3 . . . . 67 F QE . 17018 1 196 . 1 1 17 17 PHE HZ H 1 7.100 0.009 . 1 . . . . 67 F HZ . 17018 1 197 . 1 1 17 17 PHE C C 13 177.172 0.200 . 1 . . . . 67 F C . 17018 1 198 . 1 1 17 17 PHE CA C 13 62.542 0.026 . 1 . . . . 67 F CA . 17018 1 199 . 1 1 17 17 PHE CB C 13 39.328 0.029 . 1 . . . . 67 F CB . 17018 1 200 . 1 1 17 17 PHE CD1 C 13 131.978 0.088 . 3 . . . . 67 F CD1 . 17018 1 201 . 1 1 17 17 PHE CE1 C 13 130.529 0.122 . 3 . . . . 67 F CE1 . 17018 1 202 . 1 1 17 17 PHE CZ C 13 129.449 0.041 . 1 . . . . 67 F CZ . 17018 1 203 . 1 1 17 17 PHE N N 15 119.568 0.042 . 1 . . . . 67 F N . 17018 1 204 . 1 1 18 18 GLU H H 1 8.308 0.003 . 1 . . . . 68 E HN . 17018 1 205 . 1 1 18 18 GLU HA H 1 4.007 0.002 . 1 . . . . 68 E HA . 17018 1 206 . 1 1 18 18 GLU HB2 H 1 2.277 0.010 . 2 . . . . 68 E QB . 17018 1 207 . 1 1 18 18 GLU HB3 H 1 2.277 0.010 . 2 . . . . 68 E QB . 17018 1 208 . 1 1 18 18 GLU HG2 H 1 2.553 0.010 . 2 . . . . 68 E HG2 . 17018 1 209 . 1 1 18 18 GLU HG3 H 1 2.444 0.014 . 2 . . . . 68 E HG3 . 17018 1 210 . 1 1 18 18 GLU C C 13 179.207 0.200 . 1 . . . . 68 E C . 17018 1 211 . 1 1 18 18 GLU CA C 13 59.825 0.029 . 1 . . . . 68 E CA . 17018 1 212 . 1 1 18 18 GLU CB C 13 29.172 0.043 . 1 . . . . 68 E CB . 17018 1 213 . 1 1 18 18 GLU CG C 13 36.360 0.047 . 1 . . . . 68 E CG . 17018 1 214 . 1 1 18 18 GLU N N 15 118.609 0.026 . 1 . . . . 68 E N . 17018 1 215 . 1 1 19 19 GLU H H 1 8.164 0.003 . 1 . . . . 69 E HN . 17018 1 216 . 1 1 19 19 GLU HA H 1 4.005 0.003 . 1 . . . . 69 E HA . 17018 1 217 . 1 1 19 19 GLU HB2 H 1 2.310 0.012 . 2 . . . . 69 E HB2 . 17018 1 218 . 1 1 19 19 GLU HB3 H 1 2.123 0.017 . 2 . . . . 69 E HB3 . 17018 1 219 . 1 1 19 19 GLU HG2 H 1 2.538 0.006 . 2 . . . . 69 E HG2 . 17018 1 220 . 1 1 19 19 GLU HG3 H 1 2.145 0.003 . 2 . . . . 69 E HG3 . 17018 1 221 . 1 1 19 19 GLU C C 13 179.744 0.200 . 1 . . . . 69 E C . 17018 1 222 . 1 1 19 19 GLU CA C 13 59.999 0.021 . 1 . . . . 69 E CA . 17018 1 223 . 1 1 19 19 GLU CB C 13 29.575 0.051 . 1 . . . . 69 E CB . 17018 1 224 . 1 1 19 19 GLU CG C 13 36.811 0.124 . 1 . . . . 69 E CG . 17018 1 225 . 1 1 19 19 GLU N N 15 120.428 0.050 . 1 . . . . 69 E N . 17018 1 226 . 1 1 20 20 PHE H H 1 8.459 0.003 . 1 . . . . 70 F HN . 17018 1 227 . 1 1 20 20 PHE HA H 1 4.072 0.004 . 1 . . . . 70 F HA . 17018 1 228 . 1 1 20 20 PHE HB2 H 1 2.964 0.010 . 2 . . . . 70 F QB . 17018 1 229 . 1 1 20 20 PHE HB3 H 1 2.964 0.010 . 2 . . . . 70 F QB . 17018 1 230 . 1 1 20 20 PHE HD1 H 1 6.796 0.003 . 3 . . . . 70 F QD . 17018 1 231 . 1 1 20 20 PHE HD2 H 1 6.796 0.003 . 3 . . . . 70 F QD . 17018 1 232 . 1 1 20 20 PHE HE1 H 1 6.934 0.004 . 3 . . . . 70 F QE . 17018 1 233 . 1 1 20 20 PHE HE2 H 1 6.934 0.004 . 3 . . . . 70 F QE . 17018 1 234 . 1 1 20 20 PHE HZ H 1 6.795 0.002 . 1 . . . . 70 F HZ . 17018 1 235 . 1 1 20 20 PHE C C 13 177.375 0.200 . 1 . . . . 70 F C . 17018 1 236 . 1 1 20 20 PHE CA C 13 61.745 0.019 . 1 . . . . 70 F CA . 17018 1 237 . 1 1 20 20 PHE CB C 13 38.608 0.051 . 1 . . . . 70 F CB . 17018 1 238 . 1 1 20 20 PHE CD1 C 13 130.843 0.112 . 3 . . . . 70 F CD1 . 17018 1 239 . 1 1 20 20 PHE CE1 C 13 131.293 0.070 . 3 . . . . 70 F CE1 . 17018 1 240 . 1 1 20 20 PHE CZ C 13 128.751 0.094 . 1 . . . . 70 F CZ . 17018 1 241 . 1 1 20 20 PHE N N 15 121.555 0.028 . 1 . . . . 70 F N . 17018 1 242 . 1 1 21 21 LEU H H 1 8.916 0.002 . 1 . . . . 71 L HN . 17018 1 243 . 1 1 21 21 LEU HA H 1 3.569 0.005 . 1 . . . . 71 L HA . 17018 1 244 . 1 1 21 21 LEU HB2 H 1 1.681 0.010 . 2 . . . . 71 L HB2 . 17018 1 245 . 1 1 21 21 LEU HB3 H 1 1.436 0.009 . 2 . . . . 71 L HB3 . 17018 1 246 . 1 1 21 21 LEU HD11 H 1 0.724 0.008 . . . . . . 71 L QD1 . 17018 1 247 . 1 1 21 21 LEU HD12 H 1 0.724 0.008 . . . . . . 71 L QD1 . 17018 1 248 . 1 1 21 21 LEU HD13 H 1 0.724 0.008 . . . . . . 71 L QD1 . 17018 1 249 . 1 1 21 21 LEU HD21 H 1 0.578 0.008 . . . . . . 71 L QD2 . 17018 1 250 . 1 1 21 21 LEU HD22 H 1 0.578 0.008 . . . . . . 71 L QD2 . 17018 1 251 . 1 1 21 21 LEU HD23 H 1 0.578 0.008 . . . . . . 71 L QD2 . 17018 1 252 . 1 1 21 21 LEU HG H 1 1.333 0.006 . 1 . . . . 71 L HG . 17018 1 253 . 1 1 21 21 LEU C C 13 179.348 0.200 . 1 . . . . 71 L C . 17018 1 254 . 1 1 21 21 LEU CA C 13 57.741 0.022 . 1 . . . . 71 L CA . 17018 1 255 . 1 1 21 21 LEU CB C 13 40.938 0.045 . 1 . . . . 71 L CB . 17018 1 256 . 1 1 21 21 LEU CD1 C 13 25.771 0.028 . 2 . . . . 71 L CD1 . 17018 1 257 . 1 1 21 21 LEU CD2 C 13 23.889 0.073 . 2 . . . . 71 L CD2 . 17018 1 258 . 1 1 21 21 LEU CG C 13 26.878 0.033 . 1 . . . . 71 L CG . 17018 1 259 . 1 1 21 21 LEU N N 15 122.444 0.025 . 1 . . . . 71 L N . 17018 1 260 . 1 1 22 22 GLU H H 1 8.267 0.003 . 1 . . . . 72 E HN . 17018 1 261 . 1 1 22 22 GLU HA H 1 3.870 0.001 . 1 . . . . 72 E HA . 17018 1 262 . 1 1 22 22 GLU HB2 H 1 2.079 0.016 . 2 . . . . 72 E QB . 17018 1 263 . 1 1 22 22 GLU HB3 H 1 2.079 0.016 . 2 . . . . 72 E QB . 17018 1 264 . 1 1 22 22 GLU HG2 H 1 2.341 0.009 . 2 . . . . 72 E QG . 17018 1 265 . 1 1 22 22 GLU HG3 H 1 2.341 0.009 . 2 . . . . 72 E QG . 17018 1 266 . 1 1 22 22 GLU C C 13 179.097 0.200 . 1 . . . . 72 E C . 17018 1 267 . 1 1 22 22 GLU CA C 13 59.641 0.026 . 1 . . . . 72 E CA . 17018 1 268 . 1 1 22 22 GLU CB C 13 29.135 0.046 . 1 . . . . 72 E CB . 17018 1 269 . 1 1 22 22 GLU CG C 13 36.122 0.037 . 1 . . . . 72 E CG . 17018 1 270 . 1 1 22 22 GLU N N 15 119.517 0.035 . 1 . . . . 72 E N . 17018 1 271 . 1 1 23 23 LEU H H 1 7.359 0.003 . 1 . . . . 73 L HN . 17018 1 272 . 1 1 23 23 LEU HA H 1 4.074 0.009 . 1 . . . . 73 L HA . 17018 1 273 . 1 1 23 23 LEU HB2 H 1 1.664 0.011 . 2 . . . . 73 L QB . 17018 1 274 . 1 1 23 23 LEU HB3 H 1 1.664 0.011 . 2 . . . . 73 L QB . 17018 1 275 . 1 1 23 23 LEU HD11 H 1 0.868 0.004 . . . . . . 73 L QD1 . 17018 1 276 . 1 1 23 23 LEU HD12 H 1 0.868 0.004 . . . . . . 73 L QD1 . 17018 1 277 . 1 1 23 23 LEU HD13 H 1 0.868 0.004 . . . . . . 73 L QD1 . 17018 1 278 . 1 1 23 23 LEU HD21 H 1 0.742 0.008 . . . . . . 73 L QD2 . 17018 1 279 . 1 1 23 23 LEU HD22 H 1 0.742 0.008 . . . . . . 73 L QD2 . 17018 1 280 . 1 1 23 23 LEU HD23 H 1 0.742 0.008 . . . . . . 73 L QD2 . 17018 1 281 . 1 1 23 23 LEU HG H 1 1.607 0.003 . 1 . . . . 73 L HG . 17018 1 282 . 1 1 23 23 LEU C C 13 179.698 0.200 . 1 . . . . 73 L C . 17018 1 283 . 1 1 23 23 LEU CA C 13 58.401 0.020 . 1 . . . . 73 L CA . 17018 1 284 . 1 1 23 23 LEU CB C 13 41.427 0.042 . 1 . . . . 73 L CB . 17018 1 285 . 1 1 23 23 LEU CD1 C 13 25.859 0.041 . 2 . . . . 73 L CD1 . 17018 1 286 . 1 1 23 23 LEU CD2 C 13 25.341 0.072 . 2 . . . . 73 L CD2 . 17018 1 287 . 1 1 23 23 LEU CG C 13 27.036 0.055 . 1 . . . . 73 L CG . 17018 1 288 . 1 1 23 23 LEU N N 15 121.022 0.025 . 1 . . . . 73 L N . 17018 1 289 . 1 1 24 24 CYS H H 1 7.937 0.003 . 1 . . . . 74 C HN . 17018 1 290 . 1 1 24 24 CYS HA H 1 3.719 0.003 . 1 . . . . 74 C HA . 17018 1 291 . 1 1 24 24 CYS HB2 H 1 2.973 0.009 . 2 . . . . 74 C HB2 . 17018 1 292 . 1 1 24 24 CYS HB3 H 1 2.060 0.008 . 2 . . . . 74 C HB3 . 17018 1 293 . 1 1 24 24 CYS HG H 1 1.751 0.012 . 1 . . . . 74 C HG . 17018 1 294 . 1 1 24 24 CYS C C 13 178.542 0.200 . 1 . . . . 74 C C . 17018 1 295 . 1 1 24 24 CYS CA C 13 63.907 0.028 . 1 . . . . 74 C CA . 17018 1 296 . 1 1 24 24 CYS CB C 13 26.769 0.046 . 1 . . . . 74 C CB . 17018 1 297 . 1 1 24 24 CYS N N 15 116.405 0.029 . 1 . . . . 74 C N . 17018 1 298 . 1 1 25 25 LYS H H 1 8.796 0.003 . 1 . . . . 75 K HN . 17018 1 299 . 1 1 25 25 LYS HA H 1 3.785 0.004 . 1 . . . . 75 K HA . 17018 1 300 . 1 1 25 25 LYS HB2 H 1 1.889 0.011 . 2 . . . . 75 K QB . 17018 1 301 . 1 1 25 25 LYS HB3 H 1 1.889 0.011 . 2 . . . . 75 K QB . 17018 1 302 . 1 1 25 25 LYS HD2 H 1 1.676 0.004 . 2 . . . . 75 K HD2 . 17018 1 303 . 1 1 25 25 LYS HD3 H 1 1.611 0.005 . 2 . . . . 75 K HD3 . 17018 1 304 . 1 1 25 25 LYS HE2 H 1 2.939 0.010 . 2 . . . . 75 K HE2 . 17018 1 305 . 1 1 25 25 LYS HE3 H 1 2.764 0.005 . 2 . . . . 75 K HE3 . 17018 1 306 . 1 1 25 25 LYS HG2 H 1 1.589 0.012 . 2 . . . . 75 K HG2 . 17018 1 307 . 1 1 25 25 LYS HG3 H 1 1.448 0.011 . 2 . . . . 75 K HG3 . 17018 1 308 . 1 1 25 25 LYS C C 13 178.236 0.200 . 1 . . . . 75 K C . 17018 1 309 . 1 1 25 25 LYS CA C 13 60.136 0.009 . 1 . . . . 75 K CA . 17018 1 310 . 1 1 25 25 LYS CB C 13 32.604 0.033 . 1 . . . . 75 K CB . 17018 1 311 . 1 1 25 25 LYS CD C 13 29.913 0.032 . 1 . . . . 75 K CD . 17018 1 312 . 1 1 25 25 LYS CE C 13 42.171 0.018 . 1 . . . . 75 K CE . 17018 1 313 . 1 1 25 25 LYS CG C 13 26.362 0.057 . 1 . . . . 75 K CG . 17018 1 314 . 1 1 25 25 LYS N N 15 123.191 0.027 . 1 . . . . 75 K N . 17018 1 315 . 1 1 26 26 MET H H 1 7.383 0.003 . 1 . . . . 76 M HN . 17018 1 316 . 1 1 26 26 MET HA H 1 4.392 0.004 . 1 . . . . 76 M HA . 17018 1 317 . 1 1 26 26 MET HB2 H 1 2.265 0.012 . 2 . . . . 76 M HB2 . 17018 1 318 . 1 1 26 26 MET HB3 H 1 2.218 0.013 . 2 . . . . 76 M HB3 . 17018 1 319 . 1 1 26 26 MET HE1 H 1 2.117 0.011 . 1 . . . . 76 M QE . 17018 1 320 . 1 1 26 26 MET HE2 H 1 2.117 0.011 . 1 . . . . 76 M QE . 17018 1 321 . 1 1 26 26 MET HE3 H 1 2.117 0.011 . 1 . . . . 76 M QE . 17018 1 322 . 1 1 26 26 MET HG2 H 1 2.787 0.011 . 2 . . . . 76 M HG2 . 17018 1 323 . 1 1 26 26 MET HG3 H 1 2.657 0.010 . 2 . . . . 76 M HG3 . 17018 1 324 . 1 1 26 26 MET C C 13 178.173 0.200 . 1 . . . . 76 M C . 17018 1 325 . 1 1 26 26 MET CA C 13 57.261 0.020 . 1 . . . . 76 M CA . 17018 1 326 . 1 1 26 26 MET CB C 13 33.273 0.042 . 1 . . . . 76 M CB . 17018 1 327 . 1 1 26 26 MET CE C 13 16.984 0.039 . 1 . . . . 76 M CE . 17018 1 328 . 1 1 26 26 MET CG C 13 32.070 0.040 . 1 . . . . 76 M CG . 17018 1 329 . 1 1 26 26 MET N N 15 114.669 0.032 . 1 . . . . 76 M N . 17018 1 330 . 1 1 27 27 GLN H H 1 7.584 0.004 . 1 . . . . 77 Q HN . 17018 1 331 . 1 1 27 27 GLN HA H 1 4.676 0.006 . 1 . . . . 77 Q HA . 17018 1 332 . 1 1 27 27 GLN HB2 H 1 2.385 0.011 . 2 . . . . 77 Q HB2 . 17018 1 333 . 1 1 27 27 GLN HB3 H 1 1.713 0.011 . 2 . . . . 77 Q HB3 . 17018 1 334 . 1 1 27 27 GLN HE21 H 1 7.352 0.003 . 2 . . . . 77 Q HE21 . 17018 1 335 . 1 1 27 27 GLN HE22 H 1 6.863 0.002 . 2 . . . . 77 Q HE22 . 17018 1 336 . 1 1 27 27 GLN HG2 H 1 2.387 0.009 . 2 . . . . 77 Q QG . 17018 1 337 . 1 1 27 27 GLN HG3 H 1 2.387 0.009 . 2 . . . . 77 Q QG . 17018 1 338 . 1 1 27 27 GLN C C 13 176.643 0.200 . 1 . . . . 77 Q C . 17018 1 339 . 1 1 27 27 GLN CA C 13 56.550 0.024 . 1 . . . . 77 Q CA . 17018 1 340 . 1 1 27 27 GLN CB C 13 31.056 0.026 . 1 . . . . 77 Q CB . 17018 1 341 . 1 1 27 27 GLN CD C 13 179.344 0.004 . 1 . . . . 77 Q CD . 17018 1 342 . 1 1 27 27 GLN CG C 13 34.216 0.032 . 1 . . . . 77 Q CG . 17018 1 343 . 1 1 27 27 GLN N N 15 114.932 0.034 . 1 . . . . 77 Q N . 17018 1 344 . 1 1 27 27 GLN NE2 N 15 110.786 0.047 . 1 . . . . 77 Q NE2 . 17018 1 345 . 1 1 28 28 THR H H 1 7.565 0.003 . 1 . . . . 78 T HN . 17018 1 346 . 1 1 28 28 THR HA H 1 4.898 0.006 . 1 . . . . 78 T HA . 17018 1 347 . 1 1 28 28 THR HB H 1 4.704 0.005 . 1 . . . . 78 T HB . 17018 1 348 . 1 1 28 28 THR HG21 H 1 1.011 0.009 . 1 . . . . 78 T QG2 . 17018 1 349 . 1 1 28 28 THR HG22 H 1 1.011 0.009 . 1 . . . . 78 T QG2 . 17018 1 350 . 1 1 28 28 THR HG23 H 1 1.011 0.009 . 1 . . . . 78 T QG2 . 17018 1 351 . 1 1 28 28 THR C C 13 175.091 0.200 . 1 . . . . 78 T C . 17018 1 352 . 1 1 28 28 THR CA C 13 60.821 0.029 . 1 . . . . 78 T CA . 17018 1 353 . 1 1 28 28 THR CB C 13 69.134 0.027 . 1 . . . . 78 T CB . 17018 1 354 . 1 1 28 28 THR CG2 C 13 21.459 0.041 . 1 . . . . 78 T CG2 . 17018 1 355 . 1 1 28 28 THR N N 15 109.324 0.034 . 1 . . . . 78 T N . 17018 1 356 . 1 1 29 29 ALA H H 1 7.995 0.003 . 1 . . . . 79 A HN . 17018 1 357 . 1 1 29 29 ALA HA H 1 4.087 0.003 . 1 . . . . 79 A HA . 17018 1 358 . 1 1 29 29 ALA HB1 H 1 1.449 0.009 . 1 . . . . 79 A QB . 17018 1 359 . 1 1 29 29 ALA HB2 H 1 1.449 0.009 . 1 . . . . 79 A QB . 17018 1 360 . 1 1 29 29 ALA HB3 H 1 1.449 0.009 . 1 . . . . 79 A QB . 17018 1 361 . 1 1 29 29 ALA C C 13 178.596 0.200 . 1 . . . . 79 A C . 17018 1 362 . 1 1 29 29 ALA CA C 13 55.169 0.063 . 1 . . . . 79 A CA . 17018 1 363 . 1 1 29 29 ALA CB C 13 18.611 0.046 . 1 . . . . 79 A CB . 17018 1 364 . 1 1 29 29 ALA N N 15 124.306 0.021 . 1 . . . . 79 A N . 17018 1 365 . 1 1 30 30 ASP H H 1 8.558 0.003 . 1 . . . . 80 D HN . 17018 1 366 . 1 1 30 30 ASP HA H 1 4.411 0.002 . 1 . . . . 80 D HA . 17018 1 367 . 1 1 30 30 ASP HB2 H 1 2.551 0.010 . 2 . . . . 80 D QB . 17018 1 368 . 1 1 30 30 ASP HB3 H 1 2.551 0.010 . 2 . . . . 80 D QB . 17018 1 369 . 1 1 30 30 ASP C C 13 175.743 0.200 . 1 . . . . 80 D C . 17018 1 370 . 1 1 30 30 ASP CA C 13 54.582 0.098 . 1 . . . . 80 D CA . 17018 1 371 . 1 1 30 30 ASP CB C 13 39.948 0.033 . 1 . . . . 80 D CB . 17018 1 372 . 1 1 30 30 ASP N N 15 112.663 0.016 . 1 . . . . 80 D N . 17018 1 373 . 1 1 31 31 HIS H H 1 8.076 0.004 . 1 . . . . 81 H HN . 17018 1 374 . 1 1 31 31 HIS HA H 1 5.123 0.003 . 1 . . . . 81 H HA . 17018 1 375 . 1 1 31 31 HIS HB2 H 1 3.301 0.010 . 2 . . . . 81 H HB2 . 17018 1 376 . 1 1 31 31 HIS HB3 H 1 3.139 0.009 . 2 . . . . 81 H HB3 . 17018 1 377 . 1 1 31 31 HIS HD2 H 1 7.052 0.005 . 1 . . . . 81 H HD2 . 17018 1 378 . 1 1 31 31 HIS HE1 H 1 8.327 0.002 . 1 . . . . 81 H HE1 . 17018 1 379 . 1 1 31 31 HIS CA C 13 54.133 0.084 . 1 . . . . 81 H CA . 17018 1 380 . 1 1 31 31 HIS CB C 13 29.581 0.054 . 1 . . . . 81 H CB . 17018 1 381 . 1 1 31 31 HIS CD2 C 13 120.180 0.064 . 1 . . . . 81 H CD2 . 17018 1 382 . 1 1 31 31 HIS CE1 C 13 136.413 0.031 . 1 . . . . 81 H CE1 . 17018 1 383 . 1 1 31 31 HIS N N 15 118.200 0.031 . 1 . . . . 81 H N . 17018 1 384 . 1 1 32 32 PRO HA H 1 4.443 0.006 . 1 . . . . 82 P HA . 17018 1 385 . 1 1 32 32 PRO HB2 H 1 2.410 0.008 . 2 . . . . 82 P HB2 . 17018 1 386 . 1 1 32 32 PRO HB3 H 1 2.041 0.014 . 2 . . . . 82 P HB3 . 17018 1 387 . 1 1 32 32 PRO HD2 H 1 3.700 0.009 . 2 . . . . 82 P HD2 . 17018 1 388 . 1 1 32 32 PRO HD3 H 1 3.477 0.009 . 2 . . . . 82 P HD3 . 17018 1 389 . 1 1 32 32 PRO HG2 H 1 2.049 0.011 . 2 . . . . 82 P QG . 17018 1 390 . 1 1 32 32 PRO HG3 H 1 2.049 0.011 . 2 . . . . 82 P QG . 17018 1 391 . 1 1 32 32 PRO C C 13 177.151 0.200 . 1 . . . . 82 P C . 17018 1 392 . 1 1 32 32 PRO CA C 13 64.816 0.046 . 1 . . . . 82 P CA . 17018 1 393 . 1 1 32 32 PRO CB C 13 32.054 0.039 . 1 . . . . 82 P CB . 17018 1 394 . 1 1 32 32 PRO CD C 13 50.591 0.038 . 1 . . . . 82 P CD . 17018 1 395 . 1 1 32 32 PRO CG C 13 27.206 0.056 . 1 . . . . 82 P CG . 17018 1 396 . 1 1 33 33 GLU H H 1 9.955 0.006 . 1 . . . . 83 E HN . 17018 1 397 . 1 1 33 33 GLU HA H 1 4.349 0.004 . 1 . . . . 83 E HA . 17018 1 398 . 1 1 33 33 GLU HB2 H 1 2.164 0.013 . 2 . . . . 83 E HB2 . 17018 1 399 . 1 1 33 33 GLU HB3 H 1 2.060 0.014 . 2 . . . . 83 E HB3 . 17018 1 400 . 1 1 33 33 GLU HG2 H 1 2.475 0.009 . 2 . . . . 83 E HG2 . 17018 1 401 . 1 1 33 33 GLU HG3 H 1 2.168 0.005 . 2 . . . . 83 E HG3 . 17018 1 402 . 1 1 33 33 GLU C C 13 178.128 0.200 . 1 . . . . 83 E C . 17018 1 403 . 1 1 33 33 GLU CA C 13 57.819 0.044 . 1 . . . . 83 E CA . 17018 1 404 . 1 1 33 33 GLU CB C 13 28.266 0.046 . 1 . . . . 83 E CB . 17018 1 405 . 1 1 33 33 GLU CG C 13 35.563 0.025 . 1 . . . . 83 E CG . 17018 1 406 . 1 1 33 33 GLU N N 15 119.166 0.033 . 1 . . . . 83 E N . 17018 1 407 . 1 1 34 34 VAL H H 1 7.834 0.005 . 1 . . . . 84 V HN . 17018 1 408 . 1 1 34 34 VAL HA H 1 3.964 0.003 . 1 . . . . 84 V HA . 17018 1 409 . 1 1 34 34 VAL HB H 1 2.407 0.002 . 1 . . . . 84 V HB . 17018 1 410 . 1 1 34 34 VAL HG11 H 1 1.127 0.007 . . . . . . 84 V QG1 . 17018 1 411 . 1 1 34 34 VAL HG12 H 1 1.127 0.007 . . . . . . 84 V QG1 . 17018 1 412 . 1 1 34 34 VAL HG13 H 1 1.127 0.007 . . . . . . 84 V QG1 . 17018 1 413 . 1 1 34 34 VAL HG21 H 1 1.269 0.010 . . . . . . 84 V QG2 . 17018 1 414 . 1 1 34 34 VAL HG22 H 1 1.269 0.010 . . . . . . 84 V QG2 . 17018 1 415 . 1 1 34 34 VAL HG23 H 1 1.269 0.010 . . . . . . 84 V QG2 . 17018 1 416 . 1 1 34 34 VAL C C 13 176.808 0.200 . 1 . . . . 84 V C . 17018 1 417 . 1 1 34 34 VAL CA C 13 66.437 0.036 . 1 . . . . 84 V CA . 17018 1 418 . 1 1 34 34 VAL CB C 13 31.879 0.051 . 1 . . . . 84 V CB . 17018 1 419 . 1 1 34 34 VAL CG1 C 13 21.752 0.044 . 2 . . . . 84 V CG1 . 17018 1 420 . 1 1 34 34 VAL CG2 C 13 23.093 0.087 . 2 . . . . 84 V CG2 . 17018 1 421 . 1 1 34 34 VAL N N 15 121.083 0.033 . 1 . . . . 84 V N . 17018 1 422 . 1 1 35 35 VAL H H 1 8.180 0.003 . 1 . . . . 85 V HN . 17018 1 423 . 1 1 35 35 VAL HA H 1 3.817 0.003 . 1 . . . . 85 V HA . 17018 1 424 . 1 1 35 35 VAL HB H 1 2.330 0.006 . 1 . . . . 85 V HB . 17018 1 425 . 1 1 35 35 VAL HG11 H 1 0.984 0.007 . . . . . . 85 V QG1 . 17018 1 426 . 1 1 35 35 VAL HG12 H 1 0.984 0.007 . . . . . . 85 V QG1 . 17018 1 427 . 1 1 35 35 VAL HG13 H 1 0.984 0.007 . . . . . . 85 V QG1 . 17018 1 428 . 1 1 35 35 VAL HG21 H 1 0.854 0.007 . . . . . . 85 V QG2 . 17018 1 429 . 1 1 35 35 VAL HG22 H 1 0.854 0.007 . . . . . . 85 V QG2 . 17018 1 430 . 1 1 35 35 VAL HG23 H 1 0.854 0.007 . . . . . . 85 V QG2 . 17018 1 431 . 1 1 35 35 VAL CA C 13 69.330 0.031 . 1 . . . . 85 V CA . 17018 1 432 . 1 1 35 35 VAL CB C 13 29.642 0.067 . 1 . . . . 85 V CB . 17018 1 433 . 1 1 35 35 VAL CG1 C 13 21.316 0.036 . 2 . . . . 85 V CG1 . 17018 1 434 . 1 1 35 35 VAL CG2 C 13 24.581 0.038 . 2 . . . . 85 V CG2 . 17018 1 435 . 1 1 35 35 VAL N N 15 119.913 0.040 . 1 . . . . 85 V N . 17018 1 436 . 1 1 36 36 PRO HA H 1 4.524 0.004 . 1 . . . . 86 P HA . 17018 1 437 . 1 1 36 36 PRO HB2 H 1 2.410 0.007 . 2 . . . . 86 P HB2 . 17018 1 438 . 1 1 36 36 PRO HB3 H 1 1.990 0.004 . 2 . . . . 86 P HB3 . 17018 1 439 . 1 1 36 36 PRO HD2 H 1 3.981 0.010 . 2 . . . . 86 P HD2 . 17018 1 440 . 1 1 36 36 PRO HD3 H 1 3.587 0.008 . 2 . . . . 86 P HD3 . 17018 1 441 . 1 1 36 36 PRO HG2 H 1 2.256 0.009 . 2 . . . . 86 P HG2 . 17018 1 442 . 1 1 36 36 PRO HG3 H 1 2.063 0.011 . 2 . . . . 86 P HG3 . 17018 1 443 . 1 1 36 36 PRO C C 13 178.955 0.200 . 1 . . . . 86 P C . 17018 1 444 . 1 1 36 36 PRO CA C 13 65.855 0.026 . 1 . . . . 86 P CA . 17018 1 445 . 1 1 36 36 PRO CB C 13 30.667 0.032 . 1 . . . . 86 P CB . 17018 1 446 . 1 1 36 36 PRO CD C 13 49.473 0.024 . 1 . . . . 86 P CD . 17018 1 447 . 1 1 36 36 PRO CG C 13 28.150 0.044 . 1 . . . . 86 P CG . 17018 1 448 . 1 1 37 37 PHE H H 1 7.505 0.003 . 1 . . . . 87 F HN . 17018 1 449 . 1 1 37 37 PHE HA H 1 4.441 0.004 . 1 . . . . 87 F HA . 17018 1 450 . 1 1 37 37 PHE HB2 H 1 3.451 0.013 . 2 . . . . 87 F HB2 . 17018 1 451 . 1 1 37 37 PHE HB3 H 1 3.375 0.009 . 2 . . . . 87 F HB3 . 17018 1 452 . 1 1 37 37 PHE HD1 H 1 7.363 0.010 . 3 . . . . 87 F QD . 17018 1 453 . 1 1 37 37 PHE HD2 H 1 7.363 0.010 . 3 . . . . 87 F QD . 17018 1 454 . 1 1 37 37 PHE HE1 H 1 7.380 0.004 . 3 . . . . 87 F QE . 17018 1 455 . 1 1 37 37 PHE HE2 H 1 7.380 0.004 . 3 . . . . 87 F QE . 17018 1 456 . 1 1 37 37 PHE HZ H 1 7.357 0.003 . 1 . . . . 87 F HZ . 17018 1 457 . 1 1 37 37 PHE C C 13 178.009 0.200 . 1 . . . . 87 F C . 17018 1 458 . 1 1 37 37 PHE CA C 13 61.405 0.021 . 1 . . . . 87 F CA . 17018 1 459 . 1 1 37 37 PHE CB C 13 39.500 0.042 . 1 . . . . 87 F CB . 17018 1 460 . 1 1 37 37 PHE CD1 C 13 132.133 0.106 . 3 . . . . 87 F CD1 . 17018 1 461 . 1 1 37 37 PHE CE1 C 13 131.466 0.200 . 3 . . . . 87 F CE1 . 17018 1 462 . 1 1 37 37 PHE CZ C 13 129.781 0.053 . 1 . . . . 87 F CZ . 17018 1 463 . 1 1 37 37 PHE N N 15 119.107 0.030 . 1 . . . . 87 F N . 17018 1 464 . 1 1 38 38 LEU H H 1 8.439 0.004 . 1 . . . . 88 L HN . 17018 1 465 . 1 1 38 38 LEU HA H 1 4.164 0.004 . 1 . . . . 88 L HA . 17018 1 466 . 1 1 38 38 LEU HB2 H 1 2.004 0.010 . 2 . . . . 88 L HB2 . 17018 1 467 . 1 1 38 38 LEU HB3 H 1 1.872 0.010 . 2 . . . . 88 L HB3 . 17018 1 468 . 1 1 38 38 LEU HD11 H 1 1.154 0.006 . . . . . . 88 L QD1 . 17018 1 469 . 1 1 38 38 LEU HD12 H 1 1.154 0.006 . . . . . . 88 L QD1 . 17018 1 470 . 1 1 38 38 LEU HD13 H 1 1.154 0.006 . . . . . . 88 L QD1 . 17018 1 471 . 1 1 38 38 LEU HD21 H 1 1.134 0.007 . . . . . . 88 L QD2 . 17018 1 472 . 1 1 38 38 LEU HD22 H 1 1.134 0.007 . . . . . . 88 L QD2 . 17018 1 473 . 1 1 38 38 LEU HD23 H 1 1.134 0.007 . . . . . . 88 L QD2 . 17018 1 474 . 1 1 38 38 LEU HG H 1 1.871 0.009 . 1 . . . . 88 L HG . 17018 1 475 . 1 1 38 38 LEU C C 13 178.903 0.200 . 1 . . . . 88 L C . 17018 1 476 . 1 1 38 38 LEU CA C 13 58.549 0.069 . 1 . . . . 88 L CA . 17018 1 477 . 1 1 38 38 LEU CB C 13 42.538 0.097 . 1 . . . . 88 L CB . 17018 1 478 . 1 1 38 38 LEU CD1 C 13 26.051 0.064 . 2 . . . . 88 L CD1 . 17018 1 479 . 1 1 38 38 LEU CD2 C 13 26.592 0.038 . 2 . . . . 88 L CD2 . 17018 1 480 . 1 1 38 38 LEU CG C 13 28.218 0.037 . 1 . . . . 88 L CG . 17018 1 481 . 1 1 38 38 LEU N N 15 121.863 0.056 . 1 . . . . 88 L N . 17018 1 482 . 1 1 39 39 TYR H H 1 8.807 0.003 . 1 . . . . 89 Y HN . 17018 1 483 . 1 1 39 39 TYR HA H 1 4.453 0.012 . 1 . . . . 89 Y HA . 17018 1 484 . 1 1 39 39 TYR HB2 H 1 3.199 0.015 . 2 . . . . 89 Y HB2 . 17018 1 485 . 1 1 39 39 TYR HB3 H 1 3.120 0.012 . 2 . . . . 89 Y HB3 . 17018 1 486 . 1 1 39 39 TYR HD1 H 1 7.248 0.003 . 3 . . . . 89 Y QD . 17018 1 487 . 1 1 39 39 TYR HD2 H 1 7.248 0.003 . 3 . . . . 89 Y QD . 17018 1 488 . 1 1 39 39 TYR HE1 H 1 6.880 0.002 . 3 . . . . 89 Y QE . 17018 1 489 . 1 1 39 39 TYR HE2 H 1 6.880 0.002 . 3 . . . . 89 Y QE . 17018 1 490 . 1 1 39 39 TYR C C 13 177.987 0.200 . 1 . . . . 89 Y C . 17018 1 491 . 1 1 39 39 TYR CA C 13 62.566 0.033 . 1 . . . . 89 Y CA . 17018 1 492 . 1 1 39 39 TYR CB C 13 38.610 0.040 . 1 . . . . 89 Y CB . 17018 1 493 . 1 1 39 39 TYR CD1 C 13 133.044 0.066 . 3 . . . . 89 Y CD1 . 17018 1 494 . 1 1 39 39 TYR CE1 C 13 118.500 0.044 . 3 . . . . 89 Y CE1 . 17018 1 495 . 1 1 39 39 TYR N N 15 118.639 0.028 . 1 . . . . 89 Y N . 17018 1 496 . 1 1 40 40 ASN H H 1 8.524 0.005 . 1 . . . . 90 N HN . 17018 1 497 . 1 1 40 40 ASN HA H 1 4.348 0.005 . 1 . . . . 90 N HA . 17018 1 498 . 1 1 40 40 ASN HB2 H 1 2.968 0.010 . 2 . . . . 90 N HB2 . 17018 1 499 . 1 1 40 40 ASN HB3 H 1 2.768 0.009 . 2 . . . . 90 N HB3 . 17018 1 500 . 1 1 40 40 ASN HD21 H 1 7.662 0.004 . 2 . . . . 90 N HD21 . 17018 1 501 . 1 1 40 40 ASN HD22 H 1 6.996 0.002 . 2 . . . . 90 N HD22 . 17018 1 502 . 1 1 40 40 ASN C C 13 177.568 0.200 . 1 . . . . 90 N C . 17018 1 503 . 1 1 40 40 ASN CA C 13 56.839 0.033 . 1 . . . . 90 N CA . 17018 1 504 . 1 1 40 40 ASN CB C 13 38.826 0.053 . 1 . . . . 90 N CB . 17018 1 505 . 1 1 40 40 ASN CG C 13 176.316 0.011 . 1 . . . . 90 N CG . 17018 1 506 . 1 1 40 40 ASN N N 15 117.484 0.021 . 1 . . . . 90 N N . 17018 1 507 . 1 1 40 40 ASN ND2 N 15 113.013 0.016 . 1 . . . . 90 N ND2 . 17018 1 508 . 1 1 41 41 ARG H H 1 7.980 0.004 . 1 . . . . 91 R HN . 17018 1 509 . 1 1 41 41 ARG HA H 1 3.866 0.004 . 1 . . . . 91 R HA . 17018 1 510 . 1 1 41 41 ARG HB2 H 1 2.253 0.007 . 2 . . . . 91 R HB2 . 17018 1 511 . 1 1 41 41 ARG HB3 H 1 1.562 0.014 . 2 . . . . 91 R HB3 . 17018 1 512 . 1 1 41 41 ARG HD2 H 1 3.134 0.011 . 2 . . . . 91 R HD2 . 17018 1 513 . 1 1 41 41 ARG HD3 H 1 3.018 0.010 . 2 . . . . 91 R HD3 . 17018 1 514 . 1 1 41 41 ARG HG2 H 1 1.491 0.008 . 2 . . . . 91 R HG2 . 17018 1 515 . 1 1 41 41 ARG HG3 H 1 1.407 0.007 . 2 . . . . 91 R HG3 . 17018 1 516 . 1 1 41 41 ARG C C 13 178.865 0.200 . 1 . . . . 91 R C . 17018 1 517 . 1 1 41 41 ARG CA C 13 58.337 0.047 . 1 . . . . 91 R CA . 17018 1 518 . 1 1 41 41 ARG CB C 13 30.198 0.047 . 1 . . . . 91 R CB . 17018 1 519 . 1 1 41 41 ARG CD C 13 43.401 0.057 . 1 . . . . 91 R CD . 17018 1 520 . 1 1 41 41 ARG CG C 13 27.496 0.054 . 1 . . . . 91 R CG . 17018 1 521 . 1 1 41 41 ARG N N 15 117.305 0.038 . 1 . . . . 91 R N . 17018 1 522 . 1 1 42 42 GLN H H 1 8.182 0.004 . 1 . . . . 92 Q HN . 17018 1 523 . 1 1 42 42 GLN HA H 1 3.667 0.003 . 1 . . . . 92 Q HA . 17018 1 524 . 1 1 42 42 GLN HB2 H 1 2.430 0.005 . 2 . . . . 92 Q HB2 . 17018 1 525 . 1 1 42 42 GLN HB3 H 1 1.426 0.007 . 2 . . . . 92 Q HB3 . 17018 1 526 . 1 1 42 42 GLN HE21 H 1 6.690 0.006 . 1 . . . . 92 Q QE2 . 17018 1 527 . 1 1 42 42 GLN HE22 H 1 6.690 0.006 . 1 . . . . 92 Q QE2 . 17018 1 528 . 1 1 42 42 GLN HG2 H 1 1.798 0.010 . 2 . . . . 92 Q HG2 . 17018 1 529 . 1 1 42 42 GLN HG3 H 1 1.102 0.011 . 2 . . . . 92 Q HG3 . 17018 1 530 . 1 1 42 42 GLN C C 13 177.465 0.200 . 1 . . . . 92 Q C . 17018 1 531 . 1 1 42 42 GLN CA C 13 60.498 0.045 . 1 . . . . 92 Q CA . 17018 1 532 . 1 1 42 42 GLN CB C 13 27.447 0.033 . 1 . . . . 92 Q CB . 17018 1 533 . 1 1 42 42 GLN CD C 13 177.560 0.200 . 1 . . . . 92 Q CD . 17018 1 534 . 1 1 42 42 GLN CG C 13 31.613 0.042 . 1 . . . . 92 Q CG . 17018 1 535 . 1 1 42 42 GLN N N 15 121.567 0.037 . 1 . . . . 92 Q N . 17018 1 536 . 1 1 42 42 GLN NE2 N 15 108.602 0.040 . 1 . . . . 92 Q NE2 . 17018 1 537 . 1 1 43 43 GLN H H 1 8.084 0.003 . 1 . . . . 93 Q HN . 17018 1 538 . 1 1 43 43 GLN HA H 1 3.830 0.005 . 1 . . . . 93 Q HA . 17018 1 539 . 1 1 43 43 GLN HB2 H 1 2.064 0.002 . 2 . . . . 93 Q QB . 17018 1 540 . 1 1 43 43 GLN HB3 H 1 2.064 0.002 . 2 . . . . 93 Q QB . 17018 1 541 . 1 1 43 43 GLN HE21 H 1 7.415 0.004 . 2 . . . . 93 Q HE21 . 17018 1 542 . 1 1 43 43 GLN HE22 H 1 6.781 0.003 . 2 . . . . 93 Q HE22 . 17018 1 543 . 1 1 43 43 GLN HG2 H 1 2.220 0.003 . 2 . . . . 93 Q QG . 17018 1 544 . 1 1 43 43 GLN HG3 H 1 2.220 0.003 . 2 . . . . 93 Q QG . 17018 1 545 . 1 1 43 43 GLN C C 13 178.068 0.200 . 1 . . . . 93 Q C . 17018 1 546 . 1 1 43 43 GLN CA C 13 57.704 0.034 . 1 . . . . 93 Q CA . 17018 1 547 . 1 1 43 43 GLN CB C 13 29.069 0.036 . 1 . . . . 93 Q CB . 17018 1 548 . 1 1 43 43 GLN CD C 13 180.569 0.005 . 1 . . . . 93 Q CD . 17018 1 549 . 1 1 43 43 GLN CG C 13 34.395 0.026 . 1 . . . . 93 Q CG . 17018 1 550 . 1 1 43 43 GLN N N 15 115.460 0.035 . 1 . . . . 93 Q N . 17018 1 551 . 1 1 43 43 GLN NE2 N 15 114.033 0.030 . 1 . . . . 93 Q NE2 . 17018 1 552 . 1 1 44 44 ARG H H 1 7.258 0.004 . 1 . . . . 94 R HN . 17018 1 553 . 1 1 44 44 ARG HA H 1 4.310 0.002 . 1 . . . . 94 R HA . 17018 1 554 . 1 1 44 44 ARG HB2 H 1 2.111 0.011 . 2 . . . . 94 R HB2 . 17018 1 555 . 1 1 44 44 ARG HB3 H 1 1.625 0.015 . 2 . . . . 94 R HB3 . 17018 1 556 . 1 1 44 44 ARG HD2 H 1 3.119 0.010 . 2 . . . . 94 R QD . 17018 1 557 . 1 1 44 44 ARG HD3 H 1 3.119 0.010 . 2 . . . . 94 R QD . 17018 1 558 . 1 1 44 44 ARG HG2 H 1 1.762 0.012 . 2 . . . . 94 R QG . 17018 1 559 . 1 1 44 44 ARG HG3 H 1 1.762 0.012 . 2 . . . . 94 R QG . 17018 1 560 . 1 1 44 44 ARG C C 13 175.406 0.200 . 1 . . . . 94 R C . 17018 1 561 . 1 1 44 44 ARG CA C 13 55.483 0.035 . 1 . . . . 94 R CA . 17018 1 562 . 1 1 44 44 ARG CB C 13 31.261 0.043 . 1 . . . . 94 R CB . 17018 1 563 . 1 1 44 44 ARG CD C 13 43.474 0.026 . 1 . . . . 94 R CD . 17018 1 564 . 1 1 44 44 ARG CG C 13 27.703 0.031 . 1 . . . . 94 R CG . 17018 1 565 . 1 1 44 44 ARG N N 15 115.561 0.044 . 1 . . . . 94 R N . 17018 1 566 . 1 1 45 45 ALA H H 1 7.171 0.003 . 1 . . . . 95 A HN . 17018 1 567 . 1 1 45 45 ALA HA H 1 4.500 0.005 . 1 . . . . 95 A HA . 17018 1 568 . 1 1 45 45 ALA HB1 H 1 1.388 0.007 . 1 . . . . 95 A QB . 17018 1 569 . 1 1 45 45 ALA HB2 H 1 1.388 0.007 . 1 . . . . 95 A QB . 17018 1 570 . 1 1 45 45 ALA HB3 H 1 1.388 0.007 . 1 . . . . 95 A QB . 17018 1 571 . 1 1 45 45 ALA C C 13 176.101 0.200 . 1 . . . . 95 A C . 17018 1 572 . 1 1 45 45 ALA CA C 13 51.848 0.055 . 1 . . . . 95 A CA . 17018 1 573 . 1 1 45 45 ALA CB C 13 19.929 0.035 . 1 . . . . 95 A CB . 17018 1 574 . 1 1 45 45 ALA N N 15 123.087 0.038 . 1 . . . . 95 A N . 17018 1 575 . 1 1 46 46 HIS H H 1 8.679 0.003 . 1 . . . . 96 H HN . 17018 1 576 . 1 1 46 46 HIS HA H 1 4.340 0.005 . 1 . . . . 96 H HA . 17018 1 577 . 1 1 46 46 HIS HB2 H 1 3.153 0.014 . 2 . . . . 96 H HB2 . 17018 1 578 . 1 1 46 46 HIS HB3 H 1 3.068 0.015 . 2 . . . . 96 H HB3 . 17018 1 579 . 1 1 46 46 HIS HD2 H 1 7.206 0.003 . 1 . . . . 96 H HD2 . 17018 1 580 . 1 1 46 46 HIS HE1 H 1 7.840 0.005 . 1 . . . . 96 H HE1 . 17018 1 581 . 1 1 46 46 HIS C C 13 177.656 0.200 . 1 . . . . 96 H C . 17018 1 582 . 1 1 46 46 HIS CA C 13 57.798 0.028 . 1 . . . . 96 H CA . 17018 1 583 . 1 1 46 46 HIS CB C 13 32.288 0.060 . 1 . . . . 96 H CB . 17018 1 584 . 1 1 46 46 HIS CD2 C 13 118.456 0.047 . 1 . . . . 96 H CD2 . 17018 1 585 . 1 1 46 46 HIS CE1 C 13 139.172 0.024 . 1 . . . . 96 H CE1 . 17018 1 586 . 1 1 46 46 HIS N N 15 119.260 0.031 . 1 . . . . 96 H N . 17018 1 587 . 1 1 47 47 SER H H 1 8.898 0.012 . 1 . . . . 97 S HN . 17018 1 588 . 1 1 47 47 SER HA H 1 3.947 0.008 . 1 . . . . 97 S HA . 17018 1 589 . 1 1 47 47 SER HB2 H 1 3.943 0.005 . 2 . . . . 97 S QB . 17018 1 590 . 1 1 47 47 SER HB3 H 1 3.943 0.005 . 2 . . . . 97 S QB . 17018 1 591 . 1 1 47 47 SER C C 13 177.235 0.200 . 1 . . . . 97 S C . 17018 1 592 . 1 1 47 47 SER CA C 13 62.467 0.066 . 1 . . . . 97 S CA . 17018 1 593 . 1 1 47 47 SER CB C 13 62.467 0.066 . 1 . . . . 97 S CB . 17018 1 594 . 1 1 47 47 SER N N 15 124.001 0.015 . 1 . . . . 97 S N . 17018 1 595 . 1 1 48 48 LEU H H 1 9.397 0.003 . 1 . . . . 98 L HN . 17018 1 596 . 1 1 48 48 LEU HA H 1 4.214 0.004 . 1 . . . . 98 L HA . 17018 1 597 . 1 1 48 48 LEU HB2 H 1 1.786 0.011 . 2 . . . . 98 L HB2 . 17018 1 598 . 1 1 48 48 LEU HB3 H 1 1.616 0.009 . 2 . . . . 98 L HB3 . 17018 1 599 . 1 1 48 48 LEU HD11 H 1 0.980 0.004 . . . . . . 98 L QD1 . 17018 1 600 . 1 1 48 48 LEU HD12 H 1 0.980 0.004 . . . . . . 98 L QD1 . 17018 1 601 . 1 1 48 48 LEU HD13 H 1 0.980 0.004 . . . . . . 98 L QD1 . 17018 1 602 . 1 1 48 48 LEU HD21 H 1 0.936 0.009 . . . . . . 98 L QD2 . 17018 1 603 . 1 1 48 48 LEU HD22 H 1 0.936 0.009 . . . . . . 98 L QD2 . 17018 1 604 . 1 1 48 48 LEU HD23 H 1 0.936 0.009 . . . . . . 98 L QD2 . 17018 1 605 . 1 1 48 48 LEU HG H 1 1.763 0.011 . 1 . . . . 98 L HG . 17018 1 606 . 1 1 48 48 LEU C C 13 180.403 0.200 . 1 . . . . 98 L C . 17018 1 607 . 1 1 48 48 LEU CA C 13 58.124 0.039 . 1 . . . . 98 L CA . 17018 1 608 . 1 1 48 48 LEU CB C 13 41.401 0.032 . 1 . . . . 98 L CB . 17018 1 609 . 1 1 48 48 LEU CD1 C 13 24.830 0.064 . 2 . . . . 98 L CD1 . 17018 1 610 . 1 1 48 48 LEU CD2 C 13 23.779 0.036 . 2 . . . . 98 L CD2 . 17018 1 611 . 1 1 48 48 LEU CG C 13 27.182 0.042 . 1 . . . . 98 L CG . 17018 1 612 . 1 1 48 48 LEU N N 15 123.666 0.026 . 1 . . . . 98 L N . 17018 1 613 . 1 1 49 49 PHE H H 1 7.358 0.004 . 1 . . . . 99 F HN . 17018 1 614 . 1 1 49 49 PHE HA H 1 4.287 0.005 . 1 . . . . 99 F HA . 17018 1 615 . 1 1 49 49 PHE HB2 H 1 3.311 0.005 . 2 . . . . 99 F HB2 . 17018 1 616 . 1 1 49 49 PHE HB3 H 1 2.901 0.005 . 2 . . . . 99 F HB3 . 17018 1 617 . 1 1 49 49 PHE HD1 H 1 6.545 0.002 . 3 . . . . 99 F QD . 17018 1 618 . 1 1 49 49 PHE HD2 H 1 6.545 0.002 . 3 . . . . 99 F QD . 17018 1 619 . 1 1 49 49 PHE HE1 H 1 6.385 0.004 . 3 . . . . 99 F QE . 17018 1 620 . 1 1 49 49 PHE HE2 H 1 6.385 0.004 . 3 . . . . 99 F QE . 17018 1 621 . 1 1 49 49 PHE HZ H 1 6.626 0.010 . 1 . . . . 99 F HZ . 17018 1 622 . 1 1 49 49 PHE C C 13 179.677 0.200 . 1 . . . . 99 F C . 17018 1 623 . 1 1 49 49 PHE CA C 13 61.403 0.023 . 1 . . . . 99 F CA . 17018 1 624 . 1 1 49 49 PHE CB C 13 39.074 0.043 . 1 . . . . 99 F CB . 17018 1 625 . 1 1 49 49 PHE CD1 C 13 130.748 0.078 . 3 . . . . 99 F CD1 . 17018 1 626 . 1 1 49 49 PHE CE1 C 13 130.356 0.109 . 3 . . . . 99 F CE1 . 17018 1 627 . 1 1 49 49 PHE CZ C 13 128.572 0.062 . 1 . . . . 99 F CZ . 17018 1 628 . 1 1 49 49 PHE N N 15 119.570 0.036 . 1 . . . . 99 F N . 17018 1 629 . 1 1 50 50 LEU H H 1 8.026 0.003 . 1 . . . . 100 L HN . 17018 1 630 . 1 1 50 50 LEU HA H 1 3.813 0.008 . 1 . . . . 100 L HA . 17018 1 631 . 1 1 50 50 LEU HB2 H 1 1.868 0.008 . 2 . . . . 100 L HB2 . 17018 1 632 . 1 1 50 50 LEU HB3 H 1 1.507 0.004 . 2 . . . . 100 L HB3 . 17018 1 633 . 1 1 50 50 LEU HD11 H 1 0.833 0.008 . . . . . . 100 L QD1 . 17018 1 634 . 1 1 50 50 LEU HD12 H 1 0.833 0.008 . . . . . . 100 L QD1 . 17018 1 635 . 1 1 50 50 LEU HD13 H 1 0.833 0.008 . . . . . . 100 L QD1 . 17018 1 636 . 1 1 50 50 LEU HD21 H 1 0.543 0.006 . . . . . . 100 L QD2 . 17018 1 637 . 1 1 50 50 LEU HD22 H 1 0.543 0.006 . . . . . . 100 L QD2 . 17018 1 638 . 1 1 50 50 LEU HD23 H 1 0.543 0.006 . . . . . . 100 L QD2 . 17018 1 639 . 1 1 50 50 LEU HG H 1 1.582 0.011 . 1 . . . . 100 L HG . 17018 1 640 . 1 1 50 50 LEU C C 13 177.902 0.200 . 1 . . . . 100 L C . 17018 1 641 . 1 1 50 50 LEU CA C 13 56.985 0.053 . 1 . . . . 100 L CA . 17018 1 642 . 1 1 50 50 LEU CB C 13 41.417 0.043 . 1 . . . . 100 L CB . 17018 1 643 . 1 1 50 50 LEU CD1 C 13 25.718 0.047 . 2 . . . . 100 L CD1 . 17018 1 644 . 1 1 50 50 LEU CD2 C 13 22.737 0.035 . 2 . . . . 100 L CD2 . 17018 1 645 . 1 1 50 50 LEU CG C 13 26.415 0.049 . 1 . . . . 100 L CG . 17018 1 646 . 1 1 50 50 LEU N N 15 118.542 0.023 . 1 . . . . 100 L N . 17018 1 647 . 1 1 51 51 ALA H H 1 7.281 0.004 . 1 . . . . 101 A HN . 17018 1 648 . 1 1 51 51 ALA HA H 1 4.364 0.003 . 1 . . . . 101 A HA . 17018 1 649 . 1 1 51 51 ALA HB1 H 1 1.684 0.007 . 1 . . . . 101 A QB . 17018 1 650 . 1 1 51 51 ALA HB2 H 1 1.684 0.007 . 1 . . . . 101 A QB . 17018 1 651 . 1 1 51 51 ALA HB3 H 1 1.684 0.007 . 1 . . . . 101 A QB . 17018 1 652 . 1 1 51 51 ALA C C 13 176.472 0.200 . 1 . . . . 101 A C . 17018 1 653 . 1 1 51 51 ALA CA C 13 51.334 0.042 . 1 . . . . 101 A CA . 17018 1 654 . 1 1 51 51 ALA CB C 13 20.204 0.047 . 1 . . . . 101 A CB . 17018 1 655 . 1 1 51 51 ALA N N 15 121.385 0.035 . 1 . . . . 101 A N . 17018 1 656 . 1 1 52 52 SER H H 1 7.496 0.004 . 1 . . . . 102 S HN . 17018 1 657 . 1 1 52 52 SER HA H 1 4.607 0.004 . 1 . . . . 102 S HA . 17018 1 658 . 1 1 52 52 SER HB2 H 1 4.382 0.004 . 2 . . . . 102 S QB . 17018 1 659 . 1 1 52 52 SER HB3 H 1 4.382 0.004 . 2 . . . . 102 S QB . 17018 1 660 . 1 1 52 52 SER C C 13 175.570 0.200 . 1 . . . . 102 S C . 17018 1 661 . 1 1 52 52 SER CA C 13 59.454 0.029 . 1 . . . . 102 S CA . 17018 1 662 . 1 1 52 52 SER CB C 13 66.929 0.017 . 1 . . . . 102 S CB . 17018 1 663 . 1 1 52 52 SER N N 15 115.845 0.030 . 1 . . . . 102 S N . 17018 1 664 . 1 1 53 53 ALA H H 1 8.921 0.003 . 1 . . . . 103 A HN . 17018 1 665 . 1 1 53 53 ALA HA H 1 2.823 0.004 . 1 . . . . 103 A HA . 17018 1 666 . 1 1 53 53 ALA HB1 H 1 1.142 0.008 . 1 . . . . 103 A QB . 17018 1 667 . 1 1 53 53 ALA HB2 H 1 1.142 0.008 . 1 . . . . 103 A QB . 17018 1 668 . 1 1 53 53 ALA HB3 H 1 1.142 0.008 . 1 . . . . 103 A QB . 17018 1 669 . 1 1 53 53 ALA C C 13 179.735 0.200 . 1 . . . . 103 A C . 17018 1 670 . 1 1 53 53 ALA CA C 13 54.039 0.022 . 1 . . . . 103 A CA . 17018 1 671 . 1 1 53 53 ALA CB C 13 18.155 0.041 . 1 . . . . 103 A CB . 17018 1 672 . 1 1 53 53 ALA N N 15 126.173 0.035 . 1 . . . . 103 A N . 17018 1 673 . 1 1 54 54 GLU H H 1 8.411 0.003 . 1 . . . . 104 E HN . 17018 1 674 . 1 1 54 54 GLU HA H 1 3.945 0.004 . 1 . . . . 104 E HA . 17018 1 675 . 1 1 54 54 GLU HB2 H 1 2.149 0.017 . 2 . . . . 104 E HB2 . 17018 1 676 . 1 1 54 54 GLU HB3 H 1 1.923 0.008 . 2 . . . . 104 E HB3 . 17018 1 677 . 1 1 54 54 GLU HG2 H 1 2.358 0.003 . 2 . . . . 104 E QG . 17018 1 678 . 1 1 54 54 GLU HG3 H 1 2.358 0.003 . 2 . . . . 104 E QG . 17018 1 679 . 1 1 54 54 GLU C C 13 179.065 0.200 . 1 . . . . 104 E C . 17018 1 680 . 1 1 54 54 GLU CA C 13 59.860 0.022 . 1 . . . . 104 E CA . 17018 1 681 . 1 1 54 54 GLU CB C 13 29.197 0.058 . 1 . . . . 104 E CB . 17018 1 682 . 1 1 54 54 GLU CG C 13 36.372 0.027 . 1 . . . . 104 E CG . 17018 1 683 . 1 1 54 54 GLU N N 15 118.246 0.013 . 1 . . . . 104 E N . 17018 1 684 . 1 1 55 55 PHE H H 1 7.908 0.004 . 1 . . . . 105 F HN . 17018 1 685 . 1 1 55 55 PHE HA H 1 4.305 0.005 . 1 . . . . 105 F HA . 17018 1 686 . 1 1 55 55 PHE HB2 H 1 2.495 0.006 . 2 . . . . 105 F HB2 . 17018 1 687 . 1 1 55 55 PHE HB3 H 1 1.419 0.002 . 2 . . . . 105 F HB3 . 17018 1 688 . 1 1 55 55 PHE HD1 H 1 7.065 0.003 . 3 . . . . 105 F QD . 17018 1 689 . 1 1 55 55 PHE HD2 H 1 7.065 0.003 . 3 . . . . 105 F QD . 17018 1 690 . 1 1 55 55 PHE HE1 H 1 7.226 0.009 . 3 . . . . 105 F QE . 17018 1 691 . 1 1 55 55 PHE HE2 H 1 7.226 0.009 . 3 . . . . 105 F QE . 17018 1 692 . 1 1 55 55 PHE HZ H 1 6.890 0.007 . 1 . . . . 105 F HZ . 17018 1 693 . 1 1 55 55 PHE C C 13 175.652 0.200 . 1 . . . . 105 F C . 17018 1 694 . 1 1 55 55 PHE CA C 13 57.537 0.039 . 1 . . . . 105 F CA . 17018 1 695 . 1 1 55 55 PHE CB C 13 37.314 0.039 . 1 . . . . 105 F CB . 17018 1 696 . 1 1 55 55 PHE CD1 C 13 131.568 0.054 . 3 . . . . 105 F CD1 . 17018 1 697 . 1 1 55 55 PHE CE1 C 13 130.792 0.053 . 3 . . . . 105 F CE1 . 17018 1 698 . 1 1 55 55 PHE CZ C 13 128.227 0.075 . 1 . . . . 105 F CZ . 17018 1 699 . 1 1 55 55 PHE N N 15 119.321 0.019 . 1 . . . . 105 F N . 17018 1 700 . 1 1 56 56 CYS H H 1 7.206 0.003 . 1 . . . . 106 C HN . 17018 1 701 . 1 1 56 56 CYS HA H 1 3.727 0.004 . 1 . . . . 106 C HA . 17018 1 702 . 1 1 56 56 CYS HB2 H 1 3.346 0.009 . 2 . . . . 106 C HB2 . 17018 1 703 . 1 1 56 56 CYS HB3 H 1 2.560 0.008 . 2 . . . . 106 C HB3 . 17018 1 704 . 1 1 56 56 CYS C C 13 177.983 0.200 . 1 . . . . 106 C C . 17018 1 705 . 1 1 56 56 CYS CA C 13 63.462 0.044 . 1 . . . . 106 C CA . 17018 1 706 . 1 1 56 56 CYS CB C 13 27.755 0.039 . 1 . . . . 106 C CB . 17018 1 707 . 1 1 56 56 CYS N N 15 120.965 0.019 . 1 . . . . 106 C N . 17018 1 708 . 1 1 57 57 ASN H H 1 8.098 0.003 . 1 . . . . 107 N HN . 17018 1 709 . 1 1 57 57 ASN HA H 1 4.327 0.004 . 1 . . . . 107 N HA . 17018 1 710 . 1 1 57 57 ASN HB2 H 1 2.868 0.016 . 2 . . . . 107 N HB2 . 17018 1 711 . 1 1 57 57 ASN HB3 H 1 2.801 0.003 . 2 . . . . 107 N HB3 . 17018 1 712 . 1 1 57 57 ASN HD21 H 1 7.548 0.003 . 2 . . . . 107 N HD21 . 17018 1 713 . 1 1 57 57 ASN HD22 H 1 6.890 0.003 . 2 . . . . 107 N HD22 . 17018 1 714 . 1 1 57 57 ASN C C 13 177.955 0.200 . 1 . . . . 107 N C . 17018 1 715 . 1 1 57 57 ASN CA C 13 56.472 0.035 . 1 . . . . 107 N CA . 17018 1 716 . 1 1 57 57 ASN CB C 13 38.332 0.033 . 1 . . . . 107 N CB . 17018 1 717 . 1 1 57 57 ASN CG C 13 175.844 0.013 . 1 . . . . 107 N CG . 17018 1 718 . 1 1 57 57 ASN N N 15 118.460 0.022 . 1 . . . . 107 N N . 17018 1 719 . 1 1 57 57 ASN ND2 N 15 112.620 0.041 . 1 . . . . 107 N ND2 . 17018 1 720 . 1 1 58 58 ILE H H 1 7.938 0.003 . 1 . . . . 108 I HN . 17018 1 721 . 1 1 58 58 ILE HA H 1 3.720 0.003 . 1 . . . . 108 I HA . 17018 1 722 . 1 1 58 58 ILE HB H 1 1.969 0.014 . 1 . . . . 108 I HB . 17018 1 723 . 1 1 58 58 ILE HD11 H 1 1.119 0.008 . 1 . . . . 108 I QD1 . 17018 1 724 . 1 1 58 58 ILE HD12 H 1 1.119 0.008 . 1 . . . . 108 I QD1 . 17018 1 725 . 1 1 58 58 ILE HD13 H 1 1.119 0.008 . 1 . . . . 108 I QD1 . 17018 1 726 . 1 1 58 58 ILE HG12 H 1 1.227 0.011 . 1 . . . . 108 I QG1 . 17018 1 727 . 1 1 58 58 ILE HG13 H 1 1.227 0.011 . 1 . . . . 108 I QG1 . 17018 1 728 . 1 1 58 58 ILE HG21 H 1 0.992 0.008 . 1 . . . . 108 I QG2 . 17018 1 729 . 1 1 58 58 ILE HG22 H 1 0.992 0.008 . 1 . . . . 108 I QG2 . 17018 1 730 . 1 1 58 58 ILE HG23 H 1 0.992 0.008 . 1 . . . . 108 I QG2 . 17018 1 731 . 1 1 58 58 ILE C C 13 177.795 0.200 . 1 . . . . 108 I C . 17018 1 732 . 1 1 58 58 ILE CA C 13 65.194 0.029 . 1 . . . . 108 I CA . 17018 1 733 . 1 1 58 58 ILE CB C 13 38.913 0.047 . 1 . . . . 108 I CB . 17018 1 734 . 1 1 58 58 ILE CD1 C 13 14.942 0.058 . 1 . . . . 108 I CD1 . 17018 1 735 . 1 1 58 58 ILE CG1 C 13 29.416 0.059 . 1 . . . . 108 I CG1 . 17018 1 736 . 1 1 58 58 ILE CG2 C 13 16.904 0.045 . 1 . . . . 108 I CG2 . 17018 1 737 . 1 1 58 58 ILE N N 15 121.322 0.022 . 1 . . . . 108 I N . 17018 1 738 . 1 1 59 59 LEU H H 1 8.569 0.007 . 1 . . . . 109 L HN . 17018 1 739 . 1 1 59 59 LEU HA H 1 3.616 0.003 . 1 . . . . 109 L HA . 17018 1 740 . 1 1 59 59 LEU HB2 H 1 1.535 0.014 . 2 . . . . 109 L HB2 . 17018 1 741 . 1 1 59 59 LEU HB3 H 1 0.972 0.010 . 2 . . . . 109 L HB3 . 17018 1 742 . 1 1 59 59 LEU HD11 H 1 0.240 0.006 . . . . . . 109 L QD1 . 17018 1 743 . 1 1 59 59 LEU HD12 H 1 0.240 0.006 . . . . . . 109 L QD1 . 17018 1 744 . 1 1 59 59 LEU HD13 H 1 0.240 0.006 . . . . . . 109 L QD1 . 17018 1 745 . 1 1 59 59 LEU HD21 H 1 0.568 0.010 . . . . . . 109 L QD2 . 17018 1 746 . 1 1 59 59 LEU HD22 H 1 0.568 0.010 . . . . . . 109 L QD2 . 17018 1 747 . 1 1 59 59 LEU HD23 H 1 0.568 0.010 . . . . . . 109 L QD2 . 17018 1 748 . 1 1 59 59 LEU HG H 1 0.771 0.014 . 1 . . . . 109 L HG . 17018 1 749 . 1 1 59 59 LEU C C 13 178.349 0.200 . 1 . . . . 109 L C . 17018 1 750 . 1 1 59 59 LEU CA C 13 57.549 0.020 . 1 . . . . 109 L CA . 17018 1 751 . 1 1 59 59 LEU CB C 13 42.865 0.040 . 1 . . . . 109 L CB . 17018 1 752 . 1 1 59 59 LEU CD1 C 13 25.915 0.030 . 2 . . . . 109 L CD1 . 17018 1 753 . 1 1 59 59 LEU CD2 C 13 24.065 0.053 . 2 . . . . 109 L CD2 . 17018 1 754 . 1 1 59 59 LEU CG C 13 27.089 0.060 . 1 . . . . 109 L CG . 17018 1 755 . 1 1 59 59 LEU N N 15 120.590 0.069 . 1 . . . . 109 L N . 17018 1 756 . 1 1 60 60 SER H H 1 8.460 0.003 . 1 . . . . 110 S HN . 17018 1 757 . 1 1 60 60 SER HA H 1 4.017 0.010 . 1 . . . . 110 S HA . 17018 1 758 . 1 1 60 60 SER HB2 H 1 3.862 0.009 . 2 . . . . 110 S QB . 17018 1 759 . 1 1 60 60 SER HB3 H 1 3.862 0.009 . 2 . . . . 110 S QB . 17018 1 760 . 1 1 60 60 SER C C 13 176.938 0.200 . 1 . . . . 110 S C . 17018 1 761 . 1 1 60 60 SER CA C 13 62.612 0.076 . 1 . . . . 110 S CA . 17018 1 762 . 1 1 60 60 SER CB C 13 62.660 0.097 . 1 . . . . 110 S CB . 17018 1 763 . 1 1 60 60 SER N N 15 113.187 0.022 . 1 . . . . 110 S N . 17018 1 764 . 1 1 61 61 ARG H H 1 7.693 0.009 . 1 . . . . 111 R HN . 17018 1 765 . 1 1 61 61 ARG HA H 1 4.104 0.004 . 1 . . . . 111 R HA . 17018 1 766 . 1 1 61 61 ARG HB2 H 1 1.895 0.007 . 2 . . . . 111 R QB . 17018 1 767 . 1 1 61 61 ARG HB3 H 1 1.895 0.007 . 2 . . . . 111 R QB . 17018 1 768 . 1 1 61 61 ARG HD2 H 1 3.187 0.014 . 2 . . . . 111 R QD . 17018 1 769 . 1 1 61 61 ARG HD3 H 1 3.187 0.014 . 2 . . . . 111 R QD . 17018 1 770 . 1 1 61 61 ARG HG2 H 1 1.653 0.004 . 2 . . . . 111 R HG2 . 17018 1 771 . 1 1 61 61 ARG HG3 H 1 1.426 0.011 . 2 . . . . 111 R HG3 . 17018 1 772 . 1 1 61 61 ARG C C 13 178.449 0.200 . 1 . . . . 111 R C . 17018 1 773 . 1 1 61 61 ARG CA C 13 59.343 0.024 . 1 . . . . 111 R CA . 17018 1 774 . 1 1 61 61 ARG CB C 13 30.062 0.056 . 1 . . . . 111 R CB . 17018 1 775 . 1 1 61 61 ARG CD C 13 43.355 0.028 . 1 . . . . 111 R CD . 17018 1 776 . 1 1 61 61 ARG CG C 13 27.562 0.042 . 1 . . . . 111 R CG . 17018 1 777 . 1 1 61 61 ARG N N 15 122.396 0.023 . 1 . . . . 111 R N . 17018 1 778 . 1 1 62 62 VAL H H 1 8.507 0.005 . 1 . . . . 112 V HN . 17018 1 779 . 1 1 62 62 VAL HA H 1 3.402 0.004 . 1 . . . . 112 V HA . 17018 1 780 . 1 1 62 62 VAL HB H 1 1.893 0.010 . 1 . . . . 112 V HB . 17018 1 781 . 1 1 62 62 VAL HG11 H 1 0.577 0.006 . . . . . . 112 V QG1 . 17018 1 782 . 1 1 62 62 VAL HG12 H 1 0.577 0.006 . . . . . . 112 V QG1 . 17018 1 783 . 1 1 62 62 VAL HG13 H 1 0.577 0.006 . . . . . . 112 V QG1 . 17018 1 784 . 1 1 62 62 VAL HG21 H 1 0.777 0.008 . . . . . . 112 V QG2 . 17018 1 785 . 1 1 62 62 VAL HG22 H 1 0.777 0.008 . . . . . . 112 V QG2 . 17018 1 786 . 1 1 62 62 VAL HG23 H 1 0.777 0.008 . . . . . . 112 V QG2 . 17018 1 787 . 1 1 62 62 VAL C C 13 177.176 0.200 . 1 . . . . 112 V C . 17018 1 788 . 1 1 62 62 VAL CA C 13 66.641 0.043 . 1 . . . . 112 V CA . 17018 1 789 . 1 1 62 62 VAL CB C 13 31.197 0.042 . 1 . . . . 112 V CB . 17018 1 790 . 1 1 62 62 VAL CG1 C 13 21.749 0.047 . 2 . . . . 112 V CG1 . 17018 1 791 . 1 1 62 62 VAL CG2 C 13 22.191 0.037 . 2 . . . . 112 V CG2 . 17018 1 792 . 1 1 62 62 VAL N N 15 118.547 0.034 . 1 . . . . 112 V N . 17018 1 793 . 1 1 63 63 LEU H H 1 8.293 0.003 . 1 . . . . 113 L HN . 17018 1 794 . 1 1 63 63 LEU HA H 1 4.008 0.004 . 1 . . . . 113 L HA . 17018 1 795 . 1 1 63 63 LEU HB2 H 1 1.670 0.010 . 2 . . . . 113 L QB . 17018 1 796 . 1 1 63 63 LEU HB3 H 1 1.670 0.010 . 2 . . . . 113 L QB . 17018 1 797 . 1 1 63 63 LEU HD11 H 1 0.965 0.020 . 1 . . . . 113 L QD1 . 17018 1 798 . 1 1 63 63 LEU HD12 H 1 0.965 0.020 . 1 . . . . 113 L QD1 . 17018 1 799 . 1 1 63 63 LEU HD13 H 1 0.965 0.020 . 1 . . . . 113 L QD1 . 17018 1 800 . 1 1 63 63 LEU HD21 H 1 0.956 0.012 . 1 . . . . 113 L QD2 . 17018 1 801 . 1 1 63 63 LEU HD22 H 1 0.956 0.012 . 1 . . . . 113 L QD2 . 17018 1 802 . 1 1 63 63 LEU HD23 H 1 0.956 0.012 . 1 . . . . 113 L QD2 . 17018 1 803 . 1 1 63 63 LEU HG H 1 1.531 0.011 . 1 . . . . 113 L HG . 17018 1 804 . 1 1 63 63 LEU C C 13 178.022 0.200 . 1 . . . . 113 L C . 17018 1 805 . 1 1 63 63 LEU CA C 13 58.631 0.021 . 1 . . . . 113 L CA . 17018 1 806 . 1 1 63 63 LEU CB C 13 42.489 0.039 . 1 . . . . 113 L CB . 17018 1 807 . 1 1 63 63 LEU CD1 C 13 24.902 0.086 . 2 . . . . 113 L CD1 . 17018 1 808 . 1 1 63 63 LEU CD2 C 13 25.429 0.027 . 2 . . . . 113 L CD2 . 17018 1 809 . 1 1 63 63 LEU CG C 13 28.075 0.073 . 1 . . . . 113 L CG . 17018 1 810 . 1 1 63 63 LEU N N 15 120.647 0.052 . 1 . . . . 113 L N . 17018 1 811 . 1 1 64 64 SER H H 1 7.526 0.004 . 1 . . . . 114 S HN . 17018 1 812 . 1 1 64 64 SER HA H 1 4.113 0.004 . 1 . . . . 114 S HA . 17018 1 813 . 1 1 64 64 SER HB2 H 1 3.972 0.005 . 2 . . . . 114 S QB . 17018 1 814 . 1 1 64 64 SER HB3 H 1 3.972 0.005 . 2 . . . . 114 S QB . 17018 1 815 . 1 1 64 64 SER C C 13 178.489 0.200 . 1 . . . . 114 S C . 17018 1 816 . 1 1 64 64 SER CA C 13 61.428 0.047 . 1 . . . . 114 S CA . 17018 1 817 . 1 1 64 64 SER CB C 13 62.802 0.056 . 1 . . . . 114 S CB . 17018 1 818 . 1 1 64 64 SER N N 15 111.670 0.019 . 1 . . . . 114 S N . 17018 1 819 . 1 1 65 65 ARG H H 1 8.086 0.003 . 1 . . . . 115 R HN . 17018 1 820 . 1 1 65 65 ARG HA H 1 3.901 0.005 . 1 . . . . 115 R HA . 17018 1 821 . 1 1 65 65 ARG HB2 H 1 1.327 0.009 . 2 . . . . 115 R HB2 . 17018 1 822 . 1 1 65 65 ARG HB3 H 1 1.031 0.007 . 2 . . . . 115 R HB3 . 17018 1 823 . 1 1 65 65 ARG HD2 H 1 3.010 0.011 . 2 . . . . 115 R HD2 . 17018 1 824 . 1 1 65 65 ARG HD3 H 1 2.945 0.011 . 2 . . . . 115 R HD3 . 17018 1 825 . 1 1 65 65 ARG HG2 H 1 1.639 0.013 . 2 . . . . 115 R QG . 17018 1 826 . 1 1 65 65 ARG HG3 H 1 1.639 0.013 . 2 . . . . 115 R QG . 17018 1 827 . 1 1 65 65 ARG C C 13 177.853 0.200 . 1 . . . . 115 R C . 17018 1 828 . 1 1 65 65 ARG CA C 13 59.033 0.042 . 1 . . . . 115 R CA . 17018 1 829 . 1 1 65 65 ARG CB C 13 28.837 0.042 . 1 . . . . 115 R CB . 17018 1 830 . 1 1 65 65 ARG CD C 13 43.706 0.029 . 1 . . . . 115 R CD . 17018 1 831 . 1 1 65 65 ARG CG C 13 27.686 0.037 . 1 . . . . 115 R CG . 17018 1 832 . 1 1 65 65 ARG N N 15 121.526 0.037 . 1 . . . . 115 R N . 17018 1 833 . 1 1 66 66 ALA H H 1 8.428 0.003 . 1 . . . . 116 A HN . 17018 1 834 . 1 1 66 66 ALA HA H 1 3.988 0.005 . 1 . . . . 116 A HA . 17018 1 835 . 1 1 66 66 ALA HB1 H 1 1.538 0.007 . 1 . . . . 116 A QB . 17018 1 836 . 1 1 66 66 ALA HB2 H 1 1.538 0.007 . 1 . . . . 116 A QB . 17018 1 837 . 1 1 66 66 ALA HB3 H 1 1.538 0.007 . 1 . . . . 116 A QB . 17018 1 838 . 1 1 66 66 ALA C C 13 179.100 0.200 . 1 . . . . 116 A C . 17018 1 839 . 1 1 66 66 ALA CA C 13 55.022 0.010 . 1 . . . . 116 A CA . 17018 1 840 . 1 1 66 66 ALA CB C 13 19.364 0.049 . 1 . . . . 116 A CB . 17018 1 841 . 1 1 66 66 ALA N N 15 121.506 0.047 . 1 . . . . 116 A N . 17018 1 842 . 1 1 67 67 ARG H H 1 7.797 0.003 . 1 . . . . 117 R HN . 17018 1 843 . 1 1 67 67 ARG HA H 1 4.038 0.005 . 1 . . . . 117 R HA . 17018 1 844 . 1 1 67 67 ARG HB2 H 1 1.841 0.014 . 2 . . . . 117 R QB . 17018 1 845 . 1 1 67 67 ARG HB3 H 1 1.841 0.014 . 2 . . . . 117 R QB . 17018 1 846 . 1 1 67 67 ARG HD2 H 1 3.110 0.004 . 2 . . . . 117 R QD . 17018 1 847 . 1 1 67 67 ARG HD3 H 1 3.110 0.004 . 2 . . . . 117 R QD . 17018 1 848 . 1 1 67 67 ARG HG2 H 1 1.914 0.013 . 2 . . . . 117 R HG2 . 17018 1 849 . 1 1 67 67 ARG HG3 H 1 1.626 0.007 . 2 . . . . 117 R HG3 . 17018 1 850 . 1 1 67 67 ARG C C 13 178.425 0.200 . 1 . . . . 117 R C . 17018 1 851 . 1 1 67 67 ARG CA C 13 58.991 0.057 . 1 . . . . 117 R CA . 17018 1 852 . 1 1 67 67 ARG CB C 13 30.622 0.036 . 1 . . . . 117 R CB . 17018 1 853 . 1 1 67 67 ARG CD C 13 43.633 0.023 . 1 . . . . 117 R CD . 17018 1 854 . 1 1 67 67 ARG CG C 13 29.379 0.084 . 1 . . . . 117 R CG . 17018 1 855 . 1 1 67 67 ARG N N 15 113.435 0.026 . 1 . . . . 117 R N . 17018 1 856 . 1 1 68 68 SER H H 1 7.598 0.003 . 1 . . . . 118 S HN . 17018 1 857 . 1 1 68 68 SER HA H 1 4.435 0.006 . 1 . . . . 118 S HA . 17018 1 858 . 1 1 68 68 SER HB2 H 1 4.001 0.006 . 2 . . . . 118 S HB2 . 17018 1 859 . 1 1 68 68 SER HB3 H 1 3.954 0.004 . 2 . . . . 118 S HB3 . 17018 1 860 . 1 1 68 68 SER C C 13 175.137 0.200 . 1 . . . . 118 S C . 17018 1 861 . 1 1 68 68 SER CA C 13 60.299 0.030 . 1 . . . . 118 S CA . 17018 1 862 . 1 1 68 68 SER CB C 13 64.138 0.053 . 1 . . . . 118 S CB . 17018 1 863 . 1 1 68 68 SER N N 15 112.653 0.030 . 1 . . . . 118 S N . 17018 1 864 . 1 1 69 69 ARG H H 1 8.221 0.004 . 1 . . . . 119 R HN . 17018 1 865 . 1 1 69 69 ARG HA H 1 4.945 0.003 . 1 . . . . 119 R HA . 17018 1 866 . 1 1 69 69 ARG HB2 H 1 2.010 0.009 . 2 . . . . 119 R QB . 17018 1 867 . 1 1 69 69 ARG HB3 H 1 2.010 0.009 . 2 . . . . 119 R QB . 17018 1 868 . 1 1 69 69 ARG HD2 H 1 3.315 0.009 . 2 . . . . 119 R HD2 . 17018 1 869 . 1 1 69 69 ARG HD3 H 1 3.263 0.009 . 2 . . . . 119 R HD3 . 17018 1 870 . 1 1 69 69 ARG HG2 H 1 1.708 0.005 . 2 . . . . 119 R HG2 . 17018 1 871 . 1 1 69 69 ARG HG3 H 1 1.649 0.002 . 2 . . . . 119 R HG3 . 17018 1 872 . 1 1 69 69 ARG CA C 13 53.782 0.034 . 1 . . . . 119 R CA . 17018 1 873 . 1 1 69 69 ARG CB C 13 30.681 0.041 . 1 . . . . 119 R CB . 17018 1 874 . 1 1 69 69 ARG CD C 13 43.931 0.026 . 1 . . . . 119 R CD . 17018 1 875 . 1 1 69 69 ARG CG C 13 27.316 0.056 . 1 . . . . 119 R CG . 17018 1 876 . 1 1 69 69 ARG N N 15 121.291 0.021 . 1 . . . . 119 R N . 17018 1 877 . 1 1 70 70 PRO HA H 1 4.537 0.003 . 1 . . . . 120 P HA . 17018 1 878 . 1 1 70 70 PRO HB2 H 1 2.511 0.008 . 2 . . . . 120 P HB2 . 17018 1 879 . 1 1 70 70 PRO HB3 H 1 2.049 0.015 . 2 . . . . 120 P HB3 . 17018 1 880 . 1 1 70 70 PRO HD2 H 1 3.725 0.011 . 2 . . . . 120 P HD2 . 17018 1 881 . 1 1 70 70 PRO HD3 H 1 3.413 0.009 . 2 . . . . 120 P HD3 . 17018 1 882 . 1 1 70 70 PRO HG2 H 1 2.110 0.011 . 2 . . . . 120 P HG2 . 17018 1 883 . 1 1 70 70 PRO HG3 H 1 2.056 0.005 . 2 . . . . 120 P HG3 . 17018 1 884 . 1 1 70 70 PRO C C 13 179.168 0.200 . 1 . . . . 120 P C . 17018 1 885 . 1 1 70 70 PRO CA C 13 65.299 0.063 . 1 . . . . 120 P CA . 17018 1 886 . 1 1 70 70 PRO CB C 13 31.665 0.051 . 1 . . . . 120 P CB . 17018 1 887 . 1 1 70 70 PRO CD C 13 50.308 0.042 . 1 . . . . 120 P CD . 17018 1 888 . 1 1 70 70 PRO CG C 13 27.364 0.063 . 1 . . . . 120 P CG . 17018 1 889 . 1 1 71 71 ALA H H 1 8.578 0.004 . 1 . . . . 121 A HN . 17018 1 890 . 1 1 71 71 ALA HA H 1 4.364 0.001 . 1 . . . . 121 A HA . 17018 1 891 . 1 1 71 71 ALA HB1 H 1 1.510 0.009 . 1 . . . . 121 A QB . 17018 1 892 . 1 1 71 71 ALA HB2 H 1 1.510 0.009 . 1 . . . . 121 A QB . 17018 1 893 . 1 1 71 71 ALA HB3 H 1 1.510 0.009 . 1 . . . . 121 A QB . 17018 1 894 . 1 1 71 71 ALA C C 13 179.764 0.200 . 1 . . . . 121 A C . 17018 1 895 . 1 1 71 71 ALA CA C 13 54.397 0.025 . 1 . . . . 121 A CA . 17018 1 896 . 1 1 71 71 ALA CB C 13 18.763 0.050 . 1 . . . . 121 A CB . 17018 1 897 . 1 1 71 71 ALA N N 15 119.987 0.068 . 1 . . . . 121 A N . 17018 1 898 . 1 1 72 72 LYS H H 1 7.976 0.004 . 1 . . . . 122 K HN . 17018 1 899 . 1 1 72 72 LYS HA H 1 4.527 0.003 . 1 . . . . 122 K HA . 17018 1 900 . 1 1 72 72 LYS HB2 H 1 1.813 0.013 . 2 . . . . 122 K HB2 . 17018 1 901 . 1 1 72 72 LYS HB3 H 1 1.766 0.015 . 2 . . . . 122 K HB3 . 17018 1 902 . 1 1 72 72 LYS HD2 H 1 1.660 0.010 . 2 . . . . 122 K QD . 17018 1 903 . 1 1 72 72 LYS HD3 H 1 1.660 0.010 . 2 . . . . 122 K QD . 17018 1 904 . 1 1 72 72 LYS HE2 H 1 2.945 0.004 . 2 . . . . 122 K QE . 17018 1 905 . 1 1 72 72 LYS HE3 H 1 2.945 0.004 . 2 . . . . 122 K QE . 17018 1 906 . 1 1 72 72 LYS HG2 H 1 1.512 0.010 . 2 . . . . 122 K HG2 . 17018 1 907 . 1 1 72 72 LYS HG3 H 1 1.260 0.010 . 2 . . . . 122 K HG3 . 17018 1 908 . 1 1 72 72 LYS C C 13 175.777 0.200 . 1 . . . . 122 K C . 17018 1 909 . 1 1 72 72 LYS CA C 13 54.932 0.032 . 1 . . . . 122 K CA . 17018 1 910 . 1 1 72 72 LYS CB C 13 32.210 0.050 . 1 . . . . 122 K CB . 17018 1 911 . 1 1 72 72 LYS CD C 13 29.063 0.047 . 1 . . . . 122 K CD . 17018 1 912 . 1 1 72 72 LYS CE C 13 42.282 0.200 . 1 . . . . 122 K CE . 17018 1 913 . 1 1 72 72 LYS CG C 13 25.658 0.042 . 1 . . . . 122 K CG . 17018 1 914 . 1 1 72 72 LYS N N 15 116.669 0.030 . 1 . . . . 122 K N . 17018 1 915 . 1 1 73 73 LEU H H 1 7.521 0.004 . 1 . . . . 123 L HN . 17018 1 916 . 1 1 73 73 LEU HA H 1 4.049 0.004 . 1 . . . . 123 L HA . 17018 1 917 . 1 1 73 73 LEU HB2 H 1 1.882 0.009 . 2 . . . . 123 L HB2 . 17018 1 918 . 1 1 73 73 LEU HB3 H 1 1.570 0.012 . 2 . . . . 123 L HB3 . 17018 1 919 . 1 1 73 73 LEU HD11 H 1 0.898 0.009 . . . . . . 123 L QD1 . 17018 1 920 . 1 1 73 73 LEU HD12 H 1 0.898 0.009 . . . . . . 123 L QD1 . 17018 1 921 . 1 1 73 73 LEU HD13 H 1 0.898 0.009 . . . . . . 123 L QD1 . 17018 1 922 . 1 1 73 73 LEU HD21 H 1 0.673 0.007 . . . . . . 123 L QD2 . 17018 1 923 . 1 1 73 73 LEU HD22 H 1 0.673 0.007 . . . . . . 123 L QD2 . 17018 1 924 . 1 1 73 73 LEU HD23 H 1 0.673 0.007 . . . . . . 123 L QD2 . 17018 1 925 . 1 1 73 73 LEU HG H 1 1.312 0.006 . 1 . . . . 123 L HG . 17018 1 926 . 1 1 73 73 LEU C C 13 177.832 0.200 . 1 . . . . 123 L C . 17018 1 927 . 1 1 73 73 LEU CA C 13 59.452 0.063 . 1 . . . . 123 L CA . 17018 1 928 . 1 1 73 73 LEU CB C 13 42.253 0.063 . 1 . . . . 123 L CB . 17018 1 929 . 1 1 73 73 LEU CD1 C 13 23.829 0.035 . 2 . . . . 123 L CD1 . 17018 1 930 . 1 1 73 73 LEU CD2 C 13 26.783 0.038 . 2 . . . . 123 L CD2 . 17018 1 931 . 1 1 73 73 LEU CG C 13 26.854 0.041 . 1 . . . . 123 L CG . 17018 1 932 . 1 1 73 73 LEU N N 15 120.159 0.034 . 1 . . . . 123 L N . 17018 1 933 . 1 1 74 74 TYR H H 1 8.500 0.003 . 1 . . . . 124 Y HN . 17018 1 934 . 1 1 74 74 TYR HA H 1 4.078 0.004 . 1 . . . . 124 Y HA . 17018 1 935 . 1 1 74 74 TYR HB2 H 1 3.005 0.005 . 2 . . . . 124 Y HB2 . 17018 1 936 . 1 1 74 74 TYR HB3 H 1 2.925 0.007 . 2 . . . . 124 Y HB3 . 17018 1 937 . 1 1 74 74 TYR HD1 H 1 7.228 0.004 . 3 . . . . 124 Y QD . 17018 1 938 . 1 1 74 74 TYR HD2 H 1 7.228 0.004 . 3 . . . . 124 Y QD . 17018 1 939 . 1 1 74 74 TYR HE1 H 1 6.803 0.002 . 3 . . . . 124 Y QE . 17018 1 940 . 1 1 74 74 TYR HE2 H 1 6.803 0.002 . 3 . . . . 124 Y QE . 17018 1 941 . 1 1 74 74 TYR C C 13 178.739 0.200 . 1 . . . . 124 Y C . 17018 1 942 . 1 1 74 74 TYR CA C 13 62.767 0.042 . 1 . . . . 124 Y CA . 17018 1 943 . 1 1 74 74 TYR CB C 13 36.792 0.040 . 1 . . . . 124 Y CB . 17018 1 944 . 1 1 74 74 TYR CD1 C 13 132.930 0.048 . 3 . . . . 124 Y CD1 . 17018 1 945 . 1 1 74 74 TYR CE1 C 13 118.110 0.068 . 3 . . . . 124 Y CE1 . 17018 1 946 . 1 1 74 74 TYR N N 15 113.351 0.045 . 1 . . . . 124 Y N . 17018 1 947 . 1 1 75 75 VAL H H 1 7.465 0.003 . 1 . . . . 125 V HN . 17018 1 948 . 1 1 75 75 VAL HA H 1 3.676 0.006 . 1 . . . . 125 V HA . 17018 1 949 . 1 1 75 75 VAL HB H 1 1.896 0.004 . 1 . . . . 125 V HB . 17018 1 950 . 1 1 75 75 VAL HG11 H 1 0.819 0.007 . . . . . . 125 V QG1 . 17018 1 951 . 1 1 75 75 VAL HG12 H 1 0.819 0.007 . . . . . . 125 V QG1 . 17018 1 952 . 1 1 75 75 VAL HG13 H 1 0.819 0.007 . . . . . . 125 V QG1 . 17018 1 953 . 1 1 75 75 VAL HG21 H 1 0.871 0.007 . . . . . . 125 V QG2 . 17018 1 954 . 1 1 75 75 VAL HG22 H 1 0.871 0.007 . . . . . . 125 V QG2 . 17018 1 955 . 1 1 75 75 VAL HG23 H 1 0.871 0.007 . . . . . . 125 V QG2 . 17018 1 956 . 1 1 75 75 VAL C C 13 179.103 0.200 . 1 . . . . 125 V C . 17018 1 957 . 1 1 75 75 VAL CA C 13 66.048 0.044 . 1 . . . . 125 V CA . 17018 1 958 . 1 1 75 75 VAL CB C 13 31.236 0.028 . 1 . . . . 125 V CB . 17018 1 959 . 1 1 75 75 VAL CG1 C 13 20.952 0.049 . 2 . . . . 125 V CG1 . 17018 1 960 . 1 1 75 75 VAL CG2 C 13 22.084 0.034 . 2 . . . . 125 V CG2 . 17018 1 961 . 1 1 75 75 VAL N N 15 121.939 0.028 . 1 . . . . 125 V N . 17018 1 962 . 1 1 76 76 TYR H H 1 7.112 0.003 . 1 . . . . 126 Y HN . 17018 1 963 . 1 1 76 76 TYR HA H 1 4.659 0.004 . 1 . . . . 126 Y HA . 17018 1 964 . 1 1 76 76 TYR HB2 H 1 3.377 0.004 . 2 . . . . 126 Y HB2 . 17018 1 965 . 1 1 76 76 TYR HB3 H 1 3.071 0.007 . 2 . . . . 126 Y HB3 . 17018 1 966 . 1 1 76 76 TYR HD1 H 1 6.960 0.004 . 3 . . . . 126 Y QD . 17018 1 967 . 1 1 76 76 TYR HD2 H 1 6.960 0.004 . 3 . . . . 126 Y QD . 17018 1 968 . 1 1 76 76 TYR HE1 H 1 6.808 0.006 . 3 . . . . 126 Y QE . 17018 1 969 . 1 1 76 76 TYR HE2 H 1 6.808 0.006 . 3 . . . . 126 Y QE . 17018 1 970 . 1 1 76 76 TYR C C 13 178.617 0.200 . 1 . . . . 126 Y C . 17018 1 971 . 1 1 76 76 TYR CA C 13 59.246 0.034 . 1 . . . . 126 Y CA . 17018 1 972 . 1 1 76 76 TYR CB C 13 37.165 0.047 . 1 . . . . 126 Y CB . 17018 1 973 . 1 1 76 76 TYR CD1 C 13 132.024 0.045 . 3 . . . . 126 Y CD1 . 17018 1 974 . 1 1 76 76 TYR CE1 C 13 118.810 0.082 . 3 . . . . 126 Y CE1 . 17018 1 975 . 1 1 76 76 TYR N N 15 121.958 0.029 . 1 . . . . 126 Y N . 17018 1 976 . 1 1 77 77 ILE H H 1 8.955 0.003 . 1 . . . . 127 I HN . 17018 1 977 . 1 1 77 77 ILE HA H 1 3.762 0.008 . 1 . . . . 127 I HA . 17018 1 978 . 1 1 77 77 ILE HB H 1 2.002 0.018 . 1 . . . . 127 I HB . 17018 1 979 . 1 1 77 77 ILE HD11 H 1 0.635 0.007 . 1 . . . . 127 I QD1 . 17018 1 980 . 1 1 77 77 ILE HD12 H 1 0.635 0.007 . 1 . . . . 127 I QD1 . 17018 1 981 . 1 1 77 77 ILE HD13 H 1 0.635 0.007 . 1 . . . . 127 I QD1 . 17018 1 982 . 1 1 77 77 ILE HG12 H 1 2.023 0.010 . 2 . . . . 127 I HG12 . 17018 1 983 . 1 1 77 77 ILE HG13 H 1 1.114 0.011 . 2 . . . . 127 I HG13 . 17018 1 984 . 1 1 77 77 ILE HG21 H 1 1.083 0.007 . 1 . . . . 127 I QG2 . 17018 1 985 . 1 1 77 77 ILE HG22 H 1 1.083 0.007 . 1 . . . . 127 I QG2 . 17018 1 986 . 1 1 77 77 ILE HG23 H 1 1.083 0.007 . 1 . . . . 127 I QG2 . 17018 1 987 . 1 1 77 77 ILE C C 13 178.407 0.200 . 1 . . . . 127 I C . 17018 1 988 . 1 1 77 77 ILE CA C 13 67.033 0.033 . 1 . . . . 127 I CA . 17018 1 989 . 1 1 77 77 ILE CB C 13 38.930 0.038 . 1 . . . . 127 I CB . 17018 1 990 . 1 1 77 77 ILE CD1 C 13 14.701 0.034 . 1 . . . . 127 I CD1 . 17018 1 991 . 1 1 77 77 ILE CG1 C 13 29.903 0.041 . 1 . . . . 127 I CG1 . 17018 1 992 . 1 1 77 77 ILE CG2 C 13 17.674 0.040 . 1 . . . . 127 I CG2 . 17018 1 993 . 1 1 77 77 ILE N N 15 119.819 0.029 . 1 . . . . 127 I N . 17018 1 994 . 1 1 78 78 ASN H H 1 8.132 0.003 . 1 . . . . 128 N HN . 17018 1 995 . 1 1 78 78 ASN HA H 1 4.549 0.003 . 1 . . . . 128 N HA . 17018 1 996 . 1 1 78 78 ASN HB2 H 1 2.974 0.007 . 2 . . . . 128 N QB . 17018 1 997 . 1 1 78 78 ASN HB3 H 1 2.974 0.007 . 2 . . . . 128 N QB . 17018 1 998 . 1 1 78 78 ASN HD21 H 1 7.730 0.005 . 2 . . . . 128 N HD21 . 17018 1 999 . 1 1 78 78 ASN HD22 H 1 6.944 0.003 . 2 . . . . 128 N HD22 . 17018 1 1000 . 1 1 78 78 ASN C C 13 178.374 0.200 . 1 . . . . 128 N C . 17018 1 1001 . 1 1 78 78 ASN CA C 13 57.285 0.034 . 1 . . . . 128 N CA . 17018 1 1002 . 1 1 78 78 ASN CB C 13 38.366 0.045 . 1 . . . . 128 N CB . 17018 1 1003 . 1 1 78 78 ASN CG C 13 176.007 0.013 . 1 . . . . 128 N CG . 17018 1 1004 . 1 1 78 78 ASN N N 15 118.876 0.020 . 1 . . . . 128 N N . 17018 1 1005 . 1 1 78 78 ASN ND2 N 15 113.191 0.019 . 1 . . . . 128 N ND2 . 17018 1 1006 . 1 1 79 79 GLU H H 1 8.499 0.004 . 1 . . . . 129 E HN . 17018 1 1007 . 1 1 79 79 GLU HA H 1 4.103 0.005 . 1 . . . . 129 E HA . 17018 1 1008 . 1 1 79 79 GLU HB2 H 1 2.371 0.008 . 2 . . . . 129 E HB2 . 17018 1 1009 . 1 1 79 79 GLU HB3 H 1 2.243 0.005 . 2 . . . . 129 E HB3 . 17018 1 1010 . 1 1 79 79 GLU HG2 H 1 2.544 0.004 . 2 . . . . 129 E HG2 . 17018 1 1011 . 1 1 79 79 GLU HG3 H 1 2.157 0.002 . 2 . . . . 129 E HG3 . 17018 1 1012 . 1 1 79 79 GLU C C 13 179.230 0.200 . 1 . . . . 129 E C . 17018 1 1013 . 1 1 79 79 GLU CA C 13 60.216 0.047 . 1 . . . . 129 E CA . 17018 1 1014 . 1 1 79 79 GLU CB C 13 29.802 0.043 . 1 . . . . 129 E CB . 17018 1 1015 . 1 1 79 79 GLU CG C 13 36.152 0.063 . 1 . . . . 129 E CG . 17018 1 1016 . 1 1 79 79 GLU N N 15 123.078 0.020 . 1 . . . . 129 E N . 17018 1 1017 . 1 1 80 80 LEU H H 1 8.292 0.003 . 1 . . . . 130 L HN . 17018 1 1018 . 1 1 80 80 LEU HA H 1 4.181 0.006 . 1 . . . . 130 L HA . 17018 1 1019 . 1 1 80 80 LEU HB2 H 1 1.984 0.011 . 2 . . . . 130 L HB2 . 17018 1 1020 . 1 1 80 80 LEU HB3 H 1 1.629 0.013 . 2 . . . . 130 L HB3 . 17018 1 1021 . 1 1 80 80 LEU HD11 H 1 0.868 0.007 . . . . . . 130 L QD1 . 17018 1 1022 . 1 1 80 80 LEU HD12 H 1 0.868 0.007 . . . . . . 130 L QD1 . 17018 1 1023 . 1 1 80 80 LEU HD13 H 1 0.868 0.007 . . . . . . 130 L QD1 . 17018 1 1024 . 1 1 80 80 LEU HD21 H 1 0.820 0.009 . . . . . . 130 L QD2 . 17018 1 1025 . 1 1 80 80 LEU HD22 H 1 0.820 0.009 . . . . . . 130 L QD2 . 17018 1 1026 . 1 1 80 80 LEU HD23 H 1 0.820 0.009 . . . . . . 130 L QD2 . 17018 1 1027 . 1 1 80 80 LEU HG H 1 1.764 0.015 . 1 . . . . 130 L HG . 17018 1 1028 . 1 1 80 80 LEU C C 13 179.045 0.200 . 1 . . . . 130 L C . 17018 1 1029 . 1 1 80 80 LEU CA C 13 57.789 0.041 . 1 . . . . 130 L CA . 17018 1 1030 . 1 1 80 80 LEU CB C 13 42.205 0.033 . 1 . . . . 130 L CB . 17018 1 1031 . 1 1 80 80 LEU CD1 C 13 24.465 0.042 . 2 . . . . 130 L CD1 . 17018 1 1032 . 1 1 80 80 LEU CD2 C 13 26.343 0.039 . 2 . . . . 130 L CD2 . 17018 1 1033 . 1 1 80 80 LEU CG C 13 27.140 0.060 . 1 . . . . 130 L CG . 17018 1 1034 . 1 1 80 80 LEU N N 15 119.815 0.043 . 1 . . . . 130 L N . 17018 1 1035 . 1 1 81 81 CYS H H 1 8.967 0.003 . 1 . . . . 131 C HN . 17018 1 1036 . 1 1 81 81 CYS HA H 1 4.028 0.004 . 1 . . . . 131 C HA . 17018 1 1037 . 1 1 81 81 CYS HB2 H 1 3.457 0.008 . 2 . . . . 131 C HB2 . 17018 1 1038 . 1 1 81 81 CYS HB3 H 1 2.965 0.009 . 2 . . . . 131 C HB3 . 17018 1 1039 . 1 1 81 81 CYS C C 13 177.154 0.200 . 1 . . . . 131 C C . 17018 1 1040 . 1 1 81 81 CYS CA C 13 65.701 0.098 . 1 . . . . 131 C CA . 17018 1 1041 . 1 1 81 81 CYS CB C 13 27.374 0.047 . 1 . . . . 131 C CB . 17018 1 1042 . 1 1 81 81 CYS N N 15 116.706 0.016 . 1 . . . . 131 C N . 17018 1 1043 . 1 1 82 82 THR H H 1 8.523 0.004 . 1 . . . . 132 T HN . 17018 1 1044 . 1 1 82 82 THR HA H 1 3.947 0.002 . 1 . . . . 132 T HA . 17018 1 1045 . 1 1 82 82 THR HB H 1 4.463 0.004 . 1 . . . . 132 T HB . 17018 1 1046 . 1 1 82 82 THR HG21 H 1 1.279 0.009 . 1 . . . . 132 T QG2 . 17018 1 1047 . 1 1 82 82 THR HG22 H 1 1.279 0.009 . 1 . . . . 132 T QG2 . 17018 1 1048 . 1 1 82 82 THR HG23 H 1 1.279 0.009 . 1 . . . . 132 T QG2 . 17018 1 1049 . 1 1 82 82 THR C C 13 176.700 0.200 . 1 . . . . 132 T C . 17018 1 1050 . 1 1 82 82 THR CA C 13 67.312 0.027 . 1 . . . . 132 T CA . 17018 1 1051 . 1 1 82 82 THR CB C 13 68.757 0.063 . 1 . . . . 132 T CB . 17018 1 1052 . 1 1 82 82 THR CG2 C 13 21.405 0.036 . 1 . . . . 132 T CG2 . 17018 1 1053 . 1 1 82 82 THR N N 15 118.620 0.024 . 1 . . . . 132 T N . 17018 1 1054 . 1 1 83 83 VAL H H 1 8.031 0.003 . 1 . . . . 133 V HN . 17018 1 1055 . 1 1 83 83 VAL HA H 1 4.031 0.001 . 1 . . . . 133 V HA . 17018 1 1056 . 1 1 83 83 VAL HB H 1 2.398 0.003 . 1 . . . . 133 V HB . 17018 1 1057 . 1 1 83 83 VAL HG11 H 1 1.245 0.007 . . . . . . 133 V QG1 . 17018 1 1058 . 1 1 83 83 VAL HG12 H 1 1.245 0.007 . . . . . . 133 V QG1 . 17018 1 1059 . 1 1 83 83 VAL HG13 H 1 1.245 0.007 . . . . . . 133 V QG1 . 17018 1 1060 . 1 1 83 83 VAL HG21 H 1 1.268 0.009 . . . . . . 133 V QG2 . 17018 1 1061 . 1 1 83 83 VAL HG22 H 1 1.268 0.009 . . . . . . 133 V QG2 . 17018 1 1062 . 1 1 83 83 VAL HG23 H 1 1.268 0.009 . . . . . . 133 V QG2 . 17018 1 1063 . 1 1 83 83 VAL C C 13 178.525 0.200 . 1 . . . . 133 V C . 17018 1 1064 . 1 1 83 83 VAL CA C 13 65.837 0.038 . 1 . . . . 133 V CA . 17018 1 1065 . 1 1 83 83 VAL CB C 13 31.984 0.064 . 1 . . . . 133 V CB . 17018 1 1066 . 1 1 83 83 VAL CG1 C 13 21.702 0.033 . 2 . . . . 133 V CG1 . 17018 1 1067 . 1 1 83 83 VAL CG2 C 13 22.868 0.058 . 2 . . . . 133 V CG2 . 17018 1 1068 . 1 1 83 83 VAL N N 15 122.966 0.021 . 1 . . . . 133 V N . 17018 1 1069 . 1 1 84 84 LEU H H 1 8.324 0.005 . 1 . . . . 134 L HN . 17018 1 1070 . 1 1 84 84 LEU HA H 1 3.807 0.006 . 1 . . . . 134 L HA . 17018 1 1071 . 1 1 84 84 LEU HB2 H 1 1.880 0.009 . 2 . . . . 134 L HB2 . 17018 1 1072 . 1 1 84 84 LEU HB3 H 1 1.163 0.011 . 2 . . . . 134 L HB3 . 17018 1 1073 . 1 1 84 84 LEU HD11 H 1 0.845 0.004 . . . . . . 134 L QD1 . 17018 1 1074 . 1 1 84 84 LEU HD12 H 1 0.845 0.004 . . . . . . 134 L QD1 . 17018 1 1075 . 1 1 84 84 LEU HD13 H 1 0.845 0.004 . . . . . . 134 L QD1 . 17018 1 1076 . 1 1 84 84 LEU HD21 H 1 0.651 0.007 . . . . . . 134 L QD2 . 17018 1 1077 . 1 1 84 84 LEU HD22 H 1 0.651 0.007 . . . . . . 134 L QD2 . 17018 1 1078 . 1 1 84 84 LEU HD23 H 1 0.651 0.007 . . . . . . 134 L QD2 . 17018 1 1079 . 1 1 84 84 LEU HG H 1 1.850 0.013 . 1 . . . . 134 L HG . 17018 1 1080 . 1 1 84 84 LEU C C 13 180.446 0.200 . 1 . . . . 134 L C . 17018 1 1081 . 1 1 84 84 LEU CA C 13 58.452 0.036 . 1 . . . . 134 L CA . 17018 1 1082 . 1 1 84 84 LEU CB C 13 41.861 0.056 . 1 . . . . 134 L CB . 17018 1 1083 . 1 1 84 84 LEU CD1 C 13 25.763 0.058 . 2 . . . . 134 L CD1 . 17018 1 1084 . 1 1 84 84 LEU CD2 C 13 23.441 0.035 . 2 . . . . 134 L CD2 . 17018 1 1085 . 1 1 84 84 LEU CG C 13 27.455 0.064 . 1 . . . . 134 L CG . 17018 1 1086 . 1 1 84 84 LEU N N 15 120.541 0.024 . 1 . . . . 134 L N . 17018 1 1087 . 1 1 85 85 LYS H H 1 8.282 0.003 . 1 . . . . 135 K HN . 17018 1 1088 . 1 1 85 85 LYS HA H 1 3.883 0.005 . 1 . . . . 135 K HA . 17018 1 1089 . 1 1 85 85 LYS HB2 H 1 2.020 0.003 . 2 . . . . 135 K HB2 . 17018 1 1090 . 1 1 85 85 LYS HB3 H 1 1.796 0.011 . 2 . . . . 135 K HB3 . 17018 1 1091 . 1 1 85 85 LYS HD2 H 1 1.645 0.005 . 2 . . . . 135 K QD . 17018 1 1092 . 1 1 85 85 LYS HD3 H 1 1.645 0.005 . 2 . . . . 135 K QD . 17018 1 1093 . 1 1 85 85 LYS HE2 H 1 2.977 0.009 . 2 . . . . 135 K QE . 17018 1 1094 . 1 1 85 85 LYS HE3 H 1 2.977 0.009 . 2 . . . . 135 K QE . 17018 1 1095 . 1 1 85 85 LYS HG2 H 1 1.431 0.011 . 2 . . . . 135 K QG . 17018 1 1096 . 1 1 85 85 LYS HG3 H 1 1.431 0.011 . 2 . . . . 135 K QG . 17018 1 1097 . 1 1 85 85 LYS C C 13 178.558 0.200 . 1 . . . . 135 K C . 17018 1 1098 . 1 1 85 85 LYS CA C 13 59.404 0.036 . 1 . . . . 135 K CA . 17018 1 1099 . 1 1 85 85 LYS CB C 13 32.530 0.051 . 1 . . . . 135 K CB . 17018 1 1100 . 1 1 85 85 LYS CD C 13 29.647 0.079 . 1 . . . . 135 K CD . 17018 1 1101 . 1 1 85 85 LYS CE C 13 42.278 0.022 . 1 . . . . 135 K CE . 17018 1 1102 . 1 1 85 85 LYS CG C 13 25.189 0.029 . 1 . . . . 135 K CG . 17018 1 1103 . 1 1 85 85 LYS N N 15 122.164 0.032 . 1 . . . . 135 K N . 17018 1 1104 . 1 1 86 86 ALA H H 1 7.641 0.004 . 1 . . . . 136 A HN . 17018 1 1105 . 1 1 86 86 ALA HA H 1 4.073 0.005 . 1 . . . . 136 A HA . 17018 1 1106 . 1 1 86 86 ALA HB1 H 1 1.295 0.008 . 1 . . . . 136 A QB . 17018 1 1107 . 1 1 86 86 ALA HB2 H 1 1.295 0.008 . 1 . . . . 136 A QB . 17018 1 1108 . 1 1 86 86 ALA HB3 H 1 1.295 0.008 . 1 . . . . 136 A QB . 17018 1 1109 . 1 1 86 86 ALA C C 13 177.688 0.200 . 1 . . . . 136 A C . 17018 1 1110 . 1 1 86 86 ALA CA C 13 53.795 0.022 . 1 . . . . 136 A CA . 17018 1 1111 . 1 1 86 86 ALA CB C 13 17.821 0.041 . 1 . . . . 136 A CB . 17018 1 1112 . 1 1 86 86 ALA N N 15 120.638 0.025 . 1 . . . . 136 A N . 17018 1 1113 . 1 1 87 87 HIS H H 1 7.075 0.003 . 1 . . . . 137 H HN . 17018 1 1114 . 1 1 87 87 HIS HA H 1 4.536 0.004 . 1 . . . . 137 H HA . 17018 1 1115 . 1 1 87 87 HIS HB2 H 1 3.005 0.005 . 2 . . . . 137 H HB2 . 17018 1 1116 . 1 1 87 87 HIS HB3 H 1 1.902 0.006 . 2 . . . . 137 H HB3 . 17018 1 1117 . 1 1 87 87 HIS HD2 H 1 6.800 0.002 . 1 . . . . 137 H HD2 . 17018 1 1118 . 1 1 87 87 HIS HE1 H 1 8.197 0.001 . 1 . . . . 137 H HE1 . 17018 1 1119 . 1 1 87 87 HIS C C 13 172.915 0.200 . 1 . . . . 137 H C . 17018 1 1120 . 1 1 87 87 HIS CA C 13 54.610 0.099 . 1 . . . . 137 H CA . 17018 1 1121 . 1 1 87 87 HIS CB C 13 28.214 0.057 . 1 . . . . 137 H CB . 17018 1 1122 . 1 1 87 87 HIS CD2 C 13 120.932 0.086 . 1 . . . . 137 H CD2 . 17018 1 1123 . 1 1 87 87 HIS CE1 C 13 136.139 0.033 . 1 . . . . 137 H CE1 . 17018 1 1124 . 1 1 87 87 HIS N N 15 115.139 0.026 . 1 . . . . 137 H N . 17018 1 1125 . 1 1 88 88 SER H H 1 7.178 0.005 . 1 . . . . 138 S HN . 17018 1 1126 . 1 1 88 88 SER HA H 1 4.451 0.004 . 1 . . . . 138 S HA . 17018 1 1127 . 1 1 88 88 SER HB2 H 1 3.945 0.017 . 2 . . . . 138 S HB2 . 17018 1 1128 . 1 1 88 88 SER HB3 H 1 3.817 0.011 . 2 . . . . 138 S HB3 . 17018 1 1129 . 1 1 88 88 SER C C 13 174.586 0.200 . 1 . . . . 138 S C . 17018 1 1130 . 1 1 88 88 SER CA C 13 58.869 0.015 . 1 . . . . 138 S CA . 17018 1 1131 . 1 1 88 88 SER CB C 13 64.483 0.064 . 1 . . . . 138 S CB . 17018 1 1132 . 1 1 88 88 SER N N 15 114.067 0.030 . 1 . . . . 138 S N . 17018 1 1133 . 1 1 89 89 ALA H H 1 8.859 0.003 . 1 . . . . 139 A HN . 17018 1 1134 . 1 1 89 89 ALA HA H 1 4.267 0.004 . 1 . . . . 139 A HA . 17018 1 1135 . 1 1 89 89 ALA HB1 H 1 1.350 0.009 . 1 . . . . 139 A QB . 17018 1 1136 . 1 1 89 89 ALA HB2 H 1 1.350 0.009 . 1 . . . . 139 A QB . 17018 1 1137 . 1 1 89 89 ALA HB3 H 1 1.350 0.009 . 1 . . . . 139 A QB . 17018 1 1138 . 1 1 89 89 ALA C C 13 177.652 0.200 . 1 . . . . 139 A C . 17018 1 1139 . 1 1 89 89 ALA CA C 13 53.078 0.020 . 1 . . . . 139 A CA . 17018 1 1140 . 1 1 89 89 ALA CB C 13 19.252 0.046 . 1 . . . . 139 A CB . 17018 1 1141 . 1 1 89 89 ALA N N 15 127.014 0.020 . 1 . . . . 139 A N . 17018 1 1142 . 1 1 90 90 LYS H H 1 8.360 0.008 . 1 . . . . 140 K HN . 17018 1 1143 . 1 1 90 90 LYS HA H 1 4.308 0.020 . 1 . . . . 140 K HA . 17018 1 1144 . 1 1 90 90 LYS HB2 H 1 1.836 0.009 . 2 . . . . 140 K HB2 . 17018 1 1145 . 1 1 90 90 LYS HB3 H 1 1.739 0.009 . 2 . . . . 140 K HB3 . 17018 1 1146 . 1 1 90 90 LYS HD2 H 1 1.704 0.004 . 2 . . . . 140 K QD . 17018 1 1147 . 1 1 90 90 LYS HD3 H 1 1.704 0.004 . 2 . . . . 140 K QD . 17018 1 1148 . 1 1 90 90 LYS HE2 H 1 2.997 0.020 . 2 . . . . 140 K QE . 17018 1 1149 . 1 1 90 90 LYS HE3 H 1 2.997 0.020 . 2 . . . . 140 K QE . 17018 1 1150 . 1 1 90 90 LYS HG2 H 1 1.436 0.020 . 2 . . . . 140 K QG . 17018 1 1151 . 1 1 90 90 LYS HG3 H 1 1.436 0.020 . 2 . . . . 140 K QG . 17018 1 1152 . 1 1 90 90 LYS C C 13 176.417 0.200 . 1 . . . . 140 K C . 17018 1 1153 . 1 1 90 90 LYS CA C 13 56.189 0.023 . 1 . . . . 140 K CA . 17018 1 1154 . 1 1 90 90 LYS CB C 13 33.078 0.018 . 1 . . . . 140 K CB . 17018 1 1155 . 1 1 90 90 LYS CD C 13 29.208 0.042 . 1 . . . . 140 K CD . 17018 1 1156 . 1 1 90 90 LYS CE C 13 42.236 0.200 . 1 . . . . 140 K CE . 17018 1 1157 . 1 1 90 90 LYS CG C 13 24.867 0.200 . 1 . . . . 140 K CG . 17018 1 1158 . 1 1 90 90 LYS N N 15 120.186 0.041 . 1 . . . . 140 K N . 17018 1 1159 . 1 1 91 91 LYS H H 1 8.220 0.003 . 1 . . . . 141 K HN . 17018 1 1160 . 1 1 91 91 LYS HA H 1 4.277 0.001 . 1 . . . . 141 K HA . 17018 1 1161 . 1 1 91 91 LYS HB2 H 1 1.776 0.003 . 2 . . . . 141 K QB . 17018 1 1162 . 1 1 91 91 LYS HB3 H 1 1.776 0.003 . 2 . . . . 141 K QB . 17018 1 1163 . 1 1 91 91 LYS HD2 H 1 1.692 0.020 . 2 . . . . 141 K QD . 17018 1 1164 . 1 1 91 91 LYS HD3 H 1 1.692 0.020 . 2 . . . . 141 K QD . 17018 1 1165 . 1 1 91 91 LYS HE2 H 1 2.981 0.020 . 2 . . . . 141 K QE . 17018 1 1166 . 1 1 91 91 LYS HE3 H 1 2.981 0.020 . 2 . . . . 141 K QE . 17018 1 1167 . 1 1 91 91 LYS HG2 H 1 1.401 0.013 . 2 . . . . 141 K QG . 17018 1 1168 . 1 1 91 91 LYS HG3 H 1 1.401 0.013 . 2 . . . . 141 K QG . 17018 1 1169 . 1 1 91 91 LYS C C 13 176.173 0.200 . 1 . . . . 141 K C . 17018 1 1170 . 1 1 91 91 LYS CA C 13 56.308 0.016 . 1 . . . . 141 K CA . 17018 1 1171 . 1 1 91 91 LYS CB C 13 33.316 0.087 . 1 . . . . 141 K CB . 17018 1 1172 . 1 1 91 91 LYS CD C 13 29.288 0.200 . 1 . . . . 141 K CD . 17018 1 1173 . 1 1 91 91 LYS CE C 13 42.212 0.200 . 1 . . . . 141 K CE . 17018 1 1174 . 1 1 91 91 LYS CG C 13 24.787 0.033 . 1 . . . . 141 K CG . 17018 1 1175 . 1 1 91 91 LYS N N 15 122.944 0.020 . 1 . . . . 141 K N . 17018 1 1176 . 1 1 92 92 LYS H H 1 8.348 0.003 . 1 . . . . 142 K HN . 17018 1 1177 . 1 1 92 92 LYS HA H 1 4.316 0.001 . 1 . . . . 142 K HA . 17018 1 1178 . 1 1 92 92 LYS HB2 H 1 1.828 0.011 . 2 . . . . 142 K HB2 . 17018 1 1179 . 1 1 92 92 LYS HB3 H 1 1.755 0.005 . 2 . . . . 142 K HB3 . 17018 1 1180 . 1 1 92 92 LYS HD2 H 1 1.703 0.020 . 2 . . . . 142 K QD . 17018 1 1181 . 1 1 92 92 LYS HD3 H 1 1.703 0.020 . 2 . . . . 142 K QD . 17018 1 1182 . 1 1 92 92 LYS HE2 H 1 3.005 0.020 . 2 . . . . 142 K QE . 17018 1 1183 . 1 1 92 92 LYS HE3 H 1 3.005 0.020 . 2 . . . . 142 K QE . 17018 1 1184 . 1 1 92 92 LYS HG2 H 1 1.426 0.005 . 2 . . . . 142 K QG . 17018 1 1185 . 1 1 92 92 LYS HG3 H 1 1.426 0.005 . 2 . . . . 142 K QG . 17018 1 1186 . 1 1 92 92 LYS C C 13 176.194 0.200 . 1 . . . . 142 K C . 17018 1 1187 . 1 1 92 92 LYS CA C 13 56.305 0.054 . 1 . . . . 142 K CA . 17018 1 1188 . 1 1 92 92 LYS CB C 13 33.222 0.045 . 1 . . . . 142 K CB . 17018 1 1189 . 1 1 92 92 LYS CD C 13 29.285 0.200 . 1 . . . . 142 K CD . 17018 1 1190 . 1 1 92 92 LYS CE C 13 42.213 0.200 . 1 . . . . 142 K CE . 17018 1 1191 . 1 1 92 92 LYS CG C 13 24.807 0.018 . 1 . . . . 142 K CG . 17018 1 1192 . 1 1 92 92 LYS N N 15 123.485 0.032 . 1 . . . . 142 K N . 17018 1 1193 . 1 1 93 93 LEU H H 1 8.390 0.006 . 1 . . . . 143 L HN . 17018 1 1194 . 1 1 93 93 LEU HA H 1 4.355 0.007 . 1 . . . . 143 L HA . 17018 1 1195 . 1 1 93 93 LEU HB2 H 1 1.609 0.016 . 2 . . . . 143 L QB . 17018 1 1196 . 1 1 93 93 LEU HB3 H 1 1.609 0.016 . 2 . . . . 143 L QB . 17018 1 1197 . 1 1 93 93 LEU HD11 H 1 0.904 0.013 . . . . . . 143 L QD1 . 17018 1 1198 . 1 1 93 93 LEU HD12 H 1 0.904 0.013 . . . . . . 143 L QD1 . 17018 1 1199 . 1 1 93 93 LEU HD13 H 1 0.904 0.013 . . . . . . 143 L QD1 . 17018 1 1200 . 1 1 93 93 LEU HD21 H 1 0.841 0.014 . . . . . . 143 L QD2 . 17018 1 1201 . 1 1 93 93 LEU HD22 H 1 0.841 0.014 . . . . . . 143 L QD2 . 17018 1 1202 . 1 1 93 93 LEU HD23 H 1 0.841 0.014 . . . . . . 143 L QD2 . 17018 1 1203 . 1 1 93 93 LEU HG H 1 1.626 0.003 . 1 . . . . 143 L HG . 17018 1 1204 . 1 1 93 93 LEU C C 13 176.148 0.200 . 1 . . . . 143 L C . 17018 1 1205 . 1 1 93 93 LEU CA C 13 55.250 0.007 . 1 . . . . 143 L CA . 17018 1 1206 . 1 1 93 93 LEU CB C 13 42.560 0.031 . 1 . . . . 143 L CB . 17018 1 1207 . 1 1 93 93 LEU CD1 C 13 25.058 0.030 . 2 . . . . 143 L CD1 . 17018 1 1208 . 1 1 93 93 LEU CD2 C 13 23.441 0.032 . 2 . . . . 143 L CD2 . 17018 1 1209 . 1 1 93 93 LEU CG C 13 27.028 0.049 . 1 . . . . 143 L CG . 17018 1 1210 . 1 1 93 93 LEU N N 15 124.776 0.026 . 1 . . . . 143 L N . 17018 1 1211 . 1 1 94 94 ASN H H 1 7.931 0.003 . 1 . . . . 144 N HN . 17018 1 1212 . 1 1 94 94 ASN HA H 1 4.411 0.009 . 1 . . . . 144 N HA . 17018 1 1213 . 1 1 94 94 ASN HB2 H 1 2.749 0.011 . 2 . . . . 144 N HB2 . 17018 1 1214 . 1 1 94 94 ASN HB3 H 1 2.697 0.004 . 2 . . . . 144 N HB3 . 17018 1 1215 . 1 1 94 94 ASN HD21 H 1 7.516 0.002 . 2 . . . . 144 N HD21 . 17018 1 1216 . 1 1 94 94 ASN HD22 H 1 6.799 0.003 . 2 . . . . 144 N HD22 . 17018 1 1217 . 1 1 94 94 ASN CA C 13 54.718 0.063 . 1 . . . . 144 N CA . 17018 1 1218 . 1 1 94 94 ASN CB C 13 40.374 0.030 . 1 . . . . 144 N CB . 17018 1 1219 . 1 1 94 94 ASN CG C 13 178.329 0.013 . 1 . . . . 144 N CG . 17018 1 1220 . 1 1 94 94 ASN N N 15 124.004 0.018 . 1 . . . . 144 N N . 17018 1 1221 . 1 1 94 94 ASN ND2 N 15 112.786 0.011 . 1 . . . . 144 N ND2 . 17018 1 stop_ save_ ######################## # Kinetic parameters # ######################## ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_list_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_1 _H_exch_rate_list.Entry_ID 17018 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s _H_exch_rate_list.Details ; After recording reference 15N-HSQC spectra, 15N-labeled DAXX55-144 in 500 microL protonated NMR buffer was lyophilized and re-dissolved in an equivalent volume of D2O. Amide exchange rates were measured by recording a series of sensitivity-enhanced 15N-HSQC spectra at 298K, starting ~5 min after the addition of D2O. ; _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 17018 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 15 15 LYS H H 1 736.2 . . . . 1 65 LYS H 17018 1 2 . 1 1 16 16 LEU H H 1 7644 . . . . 1 66 LEU H 17018 1 3 . 1 1 17 17 PHE H H 1 18760 . . . . 1 67 PHE H 17018 1 4 . 1 1 18 18 GLU H H 1 55040 . . . . 1 68 GLU H 17018 1 5 . 1 1 19 19 GLU H H 1 45590 . . . . 1 69 GLU H 17018 1 6 . 1 1 20 20 PHE H H 1 112800 . . . . 1 70 PHE H 17018 1 7 . 1 1 21 21 LEU H H 1 161900 . . . . 1 71 LEU H 17018 1 8 . 1 1 22 22 GLU H H 1 106700 . . . . 1 72 GLU H 17018 1 9 . 1 1 23 23 LEU H H 1 148600 . . . . 1 73 LEU H 17018 1 10 . 1 1 24 24 CYS H H 1 22810 . . . . 1 74 CYS H 17018 1 11 . 1 1 50 50 LEU H H 1 1634 . . . . 1 100 LEU H 17018 1 12 . 1 1 55 55 PHE H H 1 2021 . . . . 1 105 PHE H 17018 1 13 . 1 1 56 56 CYS H H 1 5686 . . . . 1 106 CYS H 17018 1 14 . 1 1 58 58 ILE H H 1 5027 . . . . 1 108 ILE H 17018 1 15 . 1 1 59 59 LEU H H 1 124900 . . . . 1 109 LEU H 17018 1 16 . 1 1 60 60 SER H H 1 5887 . . . . 1 110 SER H 17018 1 17 . 1 1 61 61 ARG H H 1 2228 . . . . 1 111 ARG H 17018 1 18 . 1 1 63 63 LEU H H 1 44280 . . . . 1 113 LEU H 17018 1 19 . 1 1 64 64 SER H H 1 623.2 . . . . 1 114 SER H 17018 1 20 . 1 1 76 76 TYR H H 1 10390 . . . . 1 126 TYR H 17018 1 21 . 1 1 77 77 ILE H H 1 23820 . . . . 1 127 ILE H 17018 1 22 . 1 1 80 80 LEU H H 1 25340 . . . . 1 130 LEU H 17018 1 23 . 1 1 81 81 CYS H H 1 13310 . . . . 1 131 CYS H 17018 1 24 . 1 1 83 83 VAL H H 1 1901 . . . . 1 133 VAL H 17018 1 25 . 1 1 85 85 LYS H H 1 2353 . . . . 1 135 LYS H 17018 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17018 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 5.017 _Heteronucl_NOE_list.NOE_ref_description ; Steady-state heteronuclear 15N{1H}-NOE spectra were recorded with and without 3 seconds of 1H saturation and a total recycle delay of 5.017 seconds. ; _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 18 '2D heteronuclear NOE' . . . 17018 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 5 5 GLY N N 15 . 1 1 5 5 GLY H H 1 -0.9055 . . . 1 55 GLY N 1 55 GLY H 17018 1 2 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 -0.2679 . . . 1 56 LYS N 1 56 LYS H 17018 1 3 . 1 1 7 7 LYS N N 15 . 1 1 7 7 LYS H H 1 -0.1726 . . . 1 57 LYS N 1 57 LYS H 17018 1 4 . 1 1 8 8 CYS N N 15 . 1 1 8 8 CYS H H 1 0.4191 . . . 1 58 CYS N 1 58 CYS H 17018 1 5 . 1 1 9 9 TYR N N 15 . 1 1 9 9 TYR H H 1 0.9085 . . . 1 59 TYR N 1 59 TYR H 17018 1 6 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.8879 . . . 1 60 LYS N 1 60 LYS H 17018 1 7 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 0.7311 . . . 1 61 LEU N 1 61 LEU H 17018 1 8 . 1 1 12 12 GLU N N 15 . 1 1 12 12 GLU H H 1 0.7765 . . . 1 62 GLU N 1 62 GLU H 17018 1 9 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.7057 . . . 1 63 ASN N 1 63 ASN H 17018 1 10 . 1 1 14 14 GLU N N 15 . 1 1 14 14 GLU H H 1 0.7696 . . . 1 64 GLU N 1 64 GLU H 17018 1 11 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.7667 . . . 1 65 LYS N 1 65 LYS H 17018 1 12 . 1 1 16 16 LEU N N 15 . 1 1 16 16 LEU H H 1 0.7614 . . . 1 66 LEU N 1 66 LEU H 17018 1 13 . 1 1 17 17 PHE N N 15 . 1 1 17 17 PHE H H 1 0.739 . . . 1 67 PHE N 1 67 PHE H 17018 1 14 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.8025 . . . 1 68 GLU N 1 68 GLU H 17018 1 15 . 1 1 19 19 GLU N N 15 . 1 1 19 19 GLU H H 1 0.7661 . . . 1 69 GLU N 1 69 GLU H 17018 1 16 . 1 1 20 20 PHE N N 15 . 1 1 20 20 PHE H H 1 0.7206 . . . 1 70 PHE N 1 70 PHE H 17018 1 17 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.7703 . . . 1 71 LEU N 1 71 LEU H 17018 1 18 . 1 1 22 22 GLU N N 15 . 1 1 22 22 GLU H H 1 0.7313 . . . 1 72 GLU N 1 72 GLU H 17018 1 19 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.7285 . . . 1 73 LEU N 1 73 LEU H 17018 1 20 . 1 1 24 24 CYS N N 15 . 1 1 24 24 CYS H H 1 0.7699 . . . 1 74 CYS N 1 74 CYS H 17018 1 21 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.6522 . . . 1 75 LYS N 1 75 LYS H 17018 1 22 . 1 1 26 26 MET N N 15 . 1 1 26 26 MET H H 1 0.6958 . . . 1 76 MET N 1 76 MET H 17018 1 23 . 1 1 27 27 GLN N N 15 . 1 1 27 27 GLN H H 1 0.6436 . . . 1 77 GLN N 1 77 GLN H 17018 1 24 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 0.6124 . . . 1 78 THR N 1 78 THR H 17018 1 25 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.72 . . . 1 79 ALA N 1 79 ALA H 17018 1 26 . 1 1 30 30 ASP N N 15 . 1 1 30 30 ASP H H 1 0.6471 . . . 1 80 ASP N 1 80 ASP H 17018 1 27 . 1 1 31 31 HIS N N 15 . 1 1 31 31 HIS H H 1 0.7331 . . . 1 81 HIS N 1 81 HIS H 17018 1 28 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.7186 . . . 1 84 VAL N 1 84 VAL H 17018 1 29 . 1 1 35 35 VAL N N 15 . 1 1 35 35 VAL H H 1 0.7482 . . . 1 85 VAL N 1 85 VAL H 17018 1 30 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.7883 . . . 1 87 PHE N 1 87 PHE H 17018 1 31 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.7898 . . . 1 88 LEU N 1 88 LEU H 17018 1 32 . 1 1 39 39 TYR N N 15 . 1 1 39 39 TYR H H 1 0.7199 . . . 1 89 TYR N 1 89 TYR H 17018 1 33 . 1 1 40 40 ASN N N 15 . 1 1 40 40 ASN H H 1 0.8024 . . . 1 90 ASN N 1 90 ASN H 17018 1 34 . 1 1 41 41 ARG N N 15 . 1 1 41 41 ARG H H 1 0.7149 . . . 1 91 ARG N 1 91 ARG H 17018 1 35 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.8562 . . . 1 92 GLN N 1 92 GLN H 17018 1 36 . 1 1 43 43 GLN N N 15 . 1 1 43 43 GLN H H 1 0.7534 . . . 1 93 GLN N 1 93 GLN H 17018 1 37 . 1 1 44 44 ARG N N 15 . 1 1 44 44 ARG H H 1 0.8415 . . . 1 94 ARG N 1 94 ARG H 17018 1 38 . 1 1 45 45 ALA N N 15 . 1 1 45 45 ALA H H 1 0.7486 . . . 1 95 ALA N 1 95 ALA H 17018 1 39 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.7213 . . . 1 96 HIS N 1 96 HIS H 17018 1 40 . 1 1 47 47 SER N N 15 . 1 1 47 47 SER H H 1 0.6366 . . . 1 97 SER N 1 97 SER H 17018 1 41 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.7026 . . . 1 98 LEU N 1 98 LEU H 17018 1 42 . 1 1 49 49 PHE N N 15 . 1 1 49 49 PHE H H 1 0.7142 . . . 1 99 PHE N 1 99 PHE H 17018 1 43 . 1 1 50 50 LEU N N 15 . 1 1 50 50 LEU H H 1 0.7293 . . . 1 100 LEU N 1 100 LEU H 17018 1 44 . 1 1 51 51 ALA N N 15 . 1 1 51 51 ALA H H 1 0.7983 . . . 1 101 ALA N 1 101 ALA H 17018 1 45 . 1 1 52 52 SER N N 15 . 1 1 52 52 SER H H 1 0.7832 . . . 1 102 SER N 1 102 SER H 17018 1 46 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.8408 . . . 1 103 ALA N 1 103 ALA H 17018 1 47 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.7696 . . . 1 104 GLU N 1 104 GLU H 17018 1 48 . 1 1 55 55 PHE N N 15 . 1 1 55 55 PHE H H 1 0.7661 . . . 1 105 PHE N 1 105 PHE H 17018 1 49 . 1 1 56 56 CYS N N 15 . 1 1 56 56 CYS H H 1 0.8196 . . . 1 106 CYS N 1 106 CYS H 17018 1 50 . 1 1 57 57 ASN N N 15 . 1 1 57 57 ASN H H 1 0.7688 . . . 1 107 ASN N 1 107 ASN H 17018 1 51 . 1 1 58 58 ILE N N 15 . 1 1 58 58 ILE H H 1 0.8124 . . . 1 108 ILE N 1 108 ILE H 17018 1 52 . 1 1 59 59 LEU N N 15 . 1 1 59 59 LEU H H 1 0.7452 . . . 1 109 LEU N 1 109 LEU H 17018 1 53 . 1 1 60 60 SER N N 15 . 1 1 60 60 SER H H 1 0.8076 . . . 1 110 SER N 1 110 SER H 17018 1 54 . 1 1 61 61 ARG N N 15 . 1 1 61 61 ARG H H 1 0.8012 . . . 1 111 ARG N 1 111 ARG H 17018 1 55 . 1 1 63 63 LEU N N 15 . 1 1 63 63 LEU H H 1 0.8138 . . . 1 113 LEU N 1 113 LEU H 17018 1 56 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.8036 . . . 1 114 SER N 1 114 SER H 17018 1 57 . 1 1 65 65 ARG N N 15 . 1 1 65 65 ARG H H 1 0.8736 . . . 1 115 ARG N 1 115 ARG H 17018 1 58 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.7676 . . . 1 116 ALA N 1 116 ALA H 17018 1 59 . 1 1 67 67 ARG N N 15 . 1 1 67 67 ARG H H 1 0.733 . . . 1 117 ARG N 1 117 ARG H 17018 1 60 . 1 1 68 68 SER N N 15 . 1 1 68 68 SER H H 1 0.7761 . . . 1 118 SER N 1 118 SER H 17018 1 61 . 1 1 69 69 ARG N N 15 . 1 1 69 69 ARG H H 1 0.7875 . . . 1 119 ARG N 1 119 ARG H 17018 1 62 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.7217 . . . 1 121 ALA N 1 121 ALA H 17018 1 63 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 0.7971 . . . 1 122 LYS N 1 122 LYS H 17018 1 64 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.7704 . . . 1 123 LEU N 1 123 LEU H 17018 1 65 . 1 1 74 74 TYR N N 15 . 1 1 74 74 TYR H H 1 0.7627 . . . 1 124 TYR N 1 124 TYR H 17018 1 66 . 1 1 75 75 VAL N N 15 . 1 1 75 75 VAL H H 1 0.7099 . . . 1 125 VAL N 1 125 VAL H 17018 1 67 . 1 1 76 76 TYR N N 15 . 1 1 76 76 TYR H H 1 0.8329 . . . 1 126 TYR N 1 126 TYR H 17018 1 68 . 1 1 77 77 ILE N N 15 . 1 1 77 77 ILE H H 1 0.6621 . . . 1 127 ILE N 1 127 ILE H 17018 1 69 . 1 1 78 78 ASN N N 15 . 1 1 78 78 ASN H H 1 0.7771 . . . 1 128 ASN N 1 128 ASN H 17018 1 70 . 1 1 79 79 GLU N N 15 . 1 1 79 79 GLU H H 1 0.844 . . . 1 129 GLU N 1 129 GLU H 17018 1 71 . 1 1 80 80 LEU N N 15 . 1 1 80 80 LEU H H 1 0.7391 . . . 1 130 LEU N 1 130 LEU H 17018 1 72 . 1 1 81 81 CYS N N 15 . 1 1 81 81 CYS H H 1 0.7402 . . . 1 131 CYS N 1 131 CYS H 17018 1 73 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.7256 . . . 1 133 VAL N 1 133 VAL H 17018 1 74 . 1 1 84 84 LEU N N 15 . 1 1 84 84 LEU H H 1 0.8644 . . . 1 134 LEU N 1 134 LEU H 17018 1 75 . 1 1 85 85 LYS N N 15 . 1 1 85 85 LYS H H 1 0.6772 . . . 1 135 LYS N 1 135 LYS H 17018 1 76 . 1 1 86 86 ALA N N 15 . 1 1 86 86 ALA H H 1 0.7936 . . . 1 136 ALA N 1 136 ALA H 17018 1 77 . 1 1 87 87 HIS N N 15 . 1 1 87 87 HIS H H 1 0.6464 . . . 1 137 HIS N 1 137 HIS H 17018 1 78 . 1 1 88 88 SER N N 15 . 1 1 88 88 SER H H 1 0.7034 . . . 1 138 SER N 1 138 SER H 17018 1 79 . 1 1 89 89 ALA N N 15 . 1 1 89 89 ALA H H 1 0.7455 . . . 1 139 ALA N 1 139 ALA H 17018 1 80 . 1 1 90 90 LYS N N 15 . 1 1 90 90 LYS H H 1 0.7237 . . . 1 140 LYS N 1 140 LYS H 17018 1 81 . 1 1 91 91 LYS N N 15 . 1 1 91 91 LYS H H 1 -0.0248 . . . 1 141 LYS N 1 141 LYS H 17018 1 82 . 1 1 93 93 LEU N N 15 . 1 1 93 93 LEU H H 1 -0.6843 . . . 1 143 LEU N 1 143 LEU H 17018 1 83 . 1 1 94 94 ASN N N 15 . 1 1 94 94 ASN H H 1 -1.2289 . . . 1 144 ASN N 1 144 ASN H 17018 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 17018 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type NzHz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 19 '2D T1' . . . 17018 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $SPARKY . . 17018 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 5 5 GLY N N 15 0.5505 . . 1 55 GLY N 17018 1 2 . 1 1 6 6 LYS N N 15 0.6114 . . 1 56 LYS N 17018 1 3 . 1 1 7 7 LYS N N 15 0.5869 . . 1 57 LYS N 17018 1 4 . 1 1 8 8 CYS N N 15 0.554 . . 1 58 CYS N 17018 1 5 . 1 1 9 9 TYR N N 15 0.4257 . . 1 59 TYR N 17018 1 6 . 1 1 10 10 LYS N N 15 0.5187 . . 1 60 LYS N 17018 1 7 . 1 1 11 11 LEU N N 15 0.465 . . 1 61 LEU N 17018 1 8 . 1 1 12 12 GLU N N 15 0.511 . . 1 62 GLU N 17018 1 9 . 1 1 13 13 ASN N N 15 0.4822 . . 1 63 ASN N 17018 1 10 . 1 1 14 14 GLU N N 15 0.4807 . . 1 64 GLU N 17018 1 11 . 1 1 15 15 LYS N N 15 0.4938 . . 1 65 LYS N 17018 1 12 . 1 1 16 16 LEU N N 15 0.4838 . . 1 66 LEU N 17018 1 13 . 1 1 17 17 PHE N N 15 0.4832 . . 1 67 PHE N 17018 1 14 . 1 1 18 18 GLU N N 15 0.4833 . . 1 68 GLU N 17018 1 15 . 1 1 19 19 GLU N N 15 0.4874 . . 1 69 GLU N 17018 1 16 . 1 1 20 20 PHE N N 15 0.4832 . . 1 70 PHE N 17018 1 17 . 1 1 21 21 LEU N N 15 0.4947 . . 1 71 LEU N 17018 1 18 . 1 1 22 22 GLU N N 15 0.4875 . . 1 72 GLU N 17018 1 19 . 1 1 23 23 LEU N N 15 0.4925 . . 1 73 LEU N 17018 1 20 . 1 1 24 24 CYS N N 15 0.511 . . 1 74 CYS N 17018 1 21 . 1 1 25 25 LYS N N 15 0.498 . . 1 75 LYS N 17018 1 22 . 1 1 26 26 MET N N 15 0.5065 . . 1 76 MET N 17018 1 23 . 1 1 27 27 GLN N N 15 0.5303 . . 1 77 GLN N 17018 1 24 . 1 1 28 28 THR N N 15 0.5155 . . 1 78 THR N 17018 1 25 . 1 1 29 29 ALA N N 15 0.4957 . . 1 79 ALA N 17018 1 26 . 1 1 30 30 ASP N N 15 0.4769 . . 1 80 ASP N 17018 1 27 . 1 1 31 31 HIS N N 15 0.4925 . . 1 81 HIS N 17018 1 28 . 1 1 34 34 VAL N N 15 0.4796 . . 1 84 VAL N 17018 1 29 . 1 1 35 35 VAL N N 15 0.4741 . . 1 85 VAL N 17018 1 30 . 1 1 37 37 PHE N N 15 0.4998 . . 1 87 PHE N 17018 1 31 . 1 1 38 38 LEU N N 15 0.4767 . . 1 88 LEU N 17018 1 32 . 1 1 39 39 TYR N N 15 0.4796 . . 1 89 TYR N 17018 1 33 . 1 1 40 40 ASN N N 15 0.4813 . . 1 90 ASN N 17018 1 34 . 1 1 41 41 ARG N N 15 0.5023 . . 1 91 ARG N 17018 1 35 . 1 1 42 42 GLN N N 15 0.4566 . . 1 92 GLN N 17018 1 36 . 1 1 43 43 GLN N N 15 0.5038 . . 1 93 GLN N 17018 1 37 . 1 1 44 44 ARG N N 15 0.5021 . . 1 94 ARG N 17018 1 38 . 1 1 45 45 ALA N N 15 0.4686 . . 1 95 ALA N 17018 1 39 . 1 1 46 46 HIS N N 15 0.4676 . . 1 96 HIS N 17018 1 40 . 1 1 47 47 SER N N 15 0.4401 . . 1 97 SER N 17018 1 41 . 1 1 48 48 LEU N N 15 0.4399 . . 1 98 LEU N 17018 1 42 . 1 1 49 49 PHE N N 15 0.4871 . . 1 99 PHE N 17018 1 43 . 1 1 50 50 LEU N N 15 0.4554 . . 1 100 LEU N 17018 1 44 . 1 1 51 51 ALA N N 15 0.4659 . . 1 101 ALA N 17018 1 45 . 1 1 52 52 SER N N 15 0.4926 . . 1 102 SER N 17018 1 46 . 1 1 53 53 ALA N N 15 0.4906 . . 1 103 ALA N 17018 1 47 . 1 1 54 54 GLU N N 15 0.4732 . . 1 104 GLU N 17018 1 48 . 1 1 55 55 PHE N N 15 0.4931 . . 1 105 PHE N 17018 1 49 . 1 1 56 56 CYS N N 15 0.4851 . . 1 106 CYS N 17018 1 50 . 1 1 57 57 ASN N N 15 0.4654 . . 1 107 ASN N 17018 1 51 . 1 1 58 58 ILE N N 15 0.4886 . . 1 108 ILE N 17018 1 52 . 1 1 59 59 LEU N N 15 0.472 . . 1 109 LEU N 17018 1 53 . 1 1 60 60 SER N N 15 0.4889 . . 1 110 SER N 17018 1 54 . 1 1 61 61 ARG N N 15 0.4751 . . 1 111 ARG N 17018 1 55 . 1 1 63 63 LEU N N 15 0.4711 . . 1 113 LEU N 17018 1 56 . 1 1 64 64 SER N N 15 0.4979 . . 1 114 SER N 17018 1 57 . 1 1 65 65 ARG N N 15 0.4815 . . 1 115 ARG N 17018 1 58 . 1 1 66 66 ALA N N 15 0.4813 . . 1 116 ALA N 17018 1 59 . 1 1 67 67 ARG N N 15 0.5003 . . 1 117 ARG N 17018 1 60 . 1 1 68 68 SER N N 15 0.4972 . . 1 118 SER N 17018 1 61 . 1 1 69 69 ARG N N 15 0.4968 . . 1 119 ARG N 17018 1 62 . 1 1 71 71 ALA N N 15 0.4622 . . 1 121 ALA N 17018 1 63 . 1 1 72 72 LYS N N 15 0.4705 . . 1 122 LYS N 17018 1 64 . 1 1 73 73 LEU N N 15 0.4857 . . 1 123 LEU N 17018 1 65 . 1 1 74 74 TYR N N 15 0.4843 . . 1 124 TYR N 17018 1 66 . 1 1 75 75 VAL N N 15 0.4646 . . 1 125 VAL N 17018 1 67 . 1 1 76 76 TYR N N 15 0.4795 . . 1 126 TYR N 17018 1 68 . 1 1 77 77 ILE N N 15 0.4853 . . 1 127 ILE N 17018 1 69 . 1 1 78 78 ASN N N 15 0.4842 . . 1 128 ASN N 17018 1 70 . 1 1 79 79 GLU N N 15 0.4787 . . 1 129 GLU N 17018 1 71 . 1 1 80 80 LEU N N 15 0.4773 . . 1 130 LEU N 17018 1 72 . 1 1 81 81 CYS N N 15 0.4867 . . 1 131 CYS N 17018 1 73 . 1 1 83 83 VAL N N 15 0.4709 . . 1 133 VAL N 17018 1 74 . 1 1 84 84 LEU N N 15 0.4764 . . 1 134 LEU N 17018 1 75 . 1 1 85 85 LYS N N 15 0.4691 . . 1 135 LYS N 17018 1 76 . 1 1 86 86 ALA N N 15 0.4723 . . 1 136 ALA N 17018 1 77 . 1 1 87 87 HIS N N 15 0.511 . . 1 137 HIS N 17018 1 78 . 1 1 88 88 SER N N 15 0.4975 . . 1 138 SER N 17018 1 79 . 1 1 89 89 ALA N N 15 0.4362 . . 1 139 ALA N 17018 1 80 . 1 1 90 90 LYS N N 15 0.508 . . 1 140 LYS N 17018 1 81 . 1 1 92 92 LYS N N 15 0.4903 . . 1 142 LYS N 17018 1 82 . 1 1 93 93 LEU N N 15 0.7373 . . 1 143 LEU N 17018 1 83 . 1 1 94 94 ASN N N 15 0.934 . . 1 144 ASN N 17018 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 17018 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method thermocouple _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type NzHz _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 20 '2D T2' . . . 17018 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $SPARKY . . 17018 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 5 5 GLY N N 15 0.1764 . . . . 1 55 GLY N 17018 1 2 . 1 1 6 6 LYS N N 15 0.179 . . . . 1 56 LYS N 17018 1 3 . 1 1 7 7 LYS N N 15 0.1918 . . . . 1 57 LYS N 17018 1 4 . 1 1 8 8 CYS N N 15 0.1099 . . . . 1 58 CYS N 17018 1 5 . 1 1 9 9 TYR N N 15 0.1037 . . . . 1 59 TYR N 17018 1 6 . 1 1 10 10 LYS N N 15 0.0901 . . . . 1 60 LYS N 17018 1 7 . 1 1 11 11 LEU N N 15 0.0917 . . . . 1 61 LEU N 17018 1 8 . 1 1 12 12 GLU N N 15 0.103 . . . . 1 62 GLU N 17018 1 9 . 1 1 13 13 ASN N N 15 0.0928 . . . . 1 63 ASN N 17018 1 10 . 1 1 14 14 GLU N N 15 0.0982 . . . . 1 64 GLU N 17018 1 11 . 1 1 15 15 LYS N N 15 0.1001 . . . . 1 65 LYS N 17018 1 12 . 1 1 16 16 LEU N N 15 0.0971 . . . . 1 66 LEU N 17018 1 13 . 1 1 17 17 PHE N N 15 0.0935 . . . . 1 67 PHE N 17018 1 14 . 1 1 18 18 GLU N N 15 0.0952 . . . . 1 68 GLU N 17018 1 15 . 1 1 19 19 GLU N N 15 0.0995 . . . . 1 69 GLU N 17018 1 16 . 1 1 20 20 PHE N N 15 0.0954 . . . . 1 70 PHE N 17018 1 17 . 1 1 21 21 LEU N N 15 0.0909 . . . . 1 71 LEU N 17018 1 18 . 1 1 22 22 GLU N N 15 0.0974 . . . . 1 72 GLU N 17018 1 19 . 1 1 23 23 LEU N N 15 0.0985 . . . . 1 73 LEU N 17018 1 20 . 1 1 24 24 CYS N N 15 0.1036 . . . . 1 74 CYS N 17018 1 21 . 1 1 25 25 LYS N N 15 0.0625 . . . . 1 75 LYS N 17018 1 22 . 1 1 26 26 MET N N 15 0.1049 . . . . 1 76 MET N 17018 1 23 . 1 1 27 27 GLN N N 15 0.1096 . . . . 1 77 GLN N 17018 1 24 . 1 1 28 28 THR N N 15 0.0949 . . . . 1 78 THR N 17018 1 25 . 1 1 29 29 ALA N N 15 0.0663 . . . . 1 79 ALA N 17018 1 26 . 1 1 30 30 ASP N N 15 0.089 . . . . 1 80 ASP N 17018 1 27 . 1 1 31 31 HIS N N 15 0.0846 . . . . 1 81 HIS N 17018 1 28 . 1 1 34 34 VAL N N 15 0.0871 . . . . 1 84 VAL N 17018 1 29 . 1 1 35 35 VAL N N 15 0.0953 . . . . 1 85 VAL N 17018 1 30 . 1 1 37 37 PHE N N 15 0.0965 . . . . 1 87 PHE N 17018 1 31 . 1 1 38 38 LEU N N 15 0.0938 . . . . 1 88 LEU N 17018 1 32 . 1 1 39 39 TYR N N 15 0.0903 . . . . 1 89 TYR N 17018 1 33 . 1 1 40 40 ASN N N 15 0.0942 . . . . 1 90 ASN N 17018 1 34 . 1 1 41 41 ARG N N 15 0.0905 . . . . 1 91 ARG N 17018 1 35 . 1 1 42 42 GLN N N 15 0.0933 . . . . 1 92 GLN N 17018 1 36 . 1 1 43 43 GLN N N 15 0.0926 . . . . 1 93 GLN N 17018 1 37 . 1 1 44 44 ARG N N 15 0.0906 . . . . 1 94 ARG N 17018 1 38 . 1 1 45 45 ALA N N 15 0.1061 . . . . 1 95 ALA N 17018 1 39 . 1 1 46 46 HIS N N 15 0.1044 . . . . 1 96 HIS N 17018 1 40 . 1 1 47 47 SER N N 15 0.0868 . . . . 1 97 SER N 17018 1 41 . 1 1 48 48 LEU N N 15 0.1006 . . . . 1 98 LEU N 17018 1 42 . 1 1 49 49 PHE N N 15 0.103 . . . . 1 99 PHE N 17018 1 43 . 1 1 50 50 LEU N N 15 0.0956 . . . . 1 100 LEU N 17018 1 44 . 1 1 51 51 ALA N N 15 0.1036 . . . . 1 101 ALA N 17018 1 45 . 1 1 52 52 SER N N 15 0.0968 . . . . 1 102 SER N 17018 1 46 . 1 1 53 53 ALA N N 15 0.0957 . . . . 1 103 ALA N 17018 1 47 . 1 1 54 54 GLU N N 15 0.0941 . . . . 1 104 GLU N 17018 1 48 . 1 1 55 55 PHE N N 15 0.0949 . . . . 1 105 PHE N 17018 1 49 . 1 1 56 56 CYS N N 15 0.094 . . . . 1 106 CYS N 17018 1 50 . 1 1 57 57 ASN N N 15 0.0941 . . . . 1 107 ASN N 17018 1 51 . 1 1 58 58 ILE N N 15 0.1001 . . . . 1 108 ILE N 17018 1 52 . 1 1 59 59 LEU N N 15 0.0943 . . . . 1 109 LEU N 17018 1 53 . 1 1 60 60 SER N N 15 0.0985 . . . . 1 110 SER N 17018 1 54 . 1 1 61 61 ARG N N 15 0.1022 . . . . 1 111 ARG N 17018 1 55 . 1 1 63 63 LEU N N 15 0.0929 . . . . 1 113 LEU N 17018 1 56 . 1 1 64 64 SER N N 15 0.1058 . . . . 1 114 SER N 17018 1 57 . 1 1 65 65 ARG N N 15 0.099 . . . . 1 115 ARG N 17018 1 58 . 1 1 66 66 ALA N N 15 0.0979 . . . . 1 116 ALA N 17018 1 59 . 1 1 67 67 ARG N N 15 0.1029 . . . . 1 117 ARG N 17018 1 60 . 1 1 68 68 SER N N 15 0.1077 . . . . 1 118 SER N 17018 1 61 . 1 1 69 69 ARG N N 15 0.1037 . . . . 1 119 ARG N 17018 1 62 . 1 1 71 71 ALA N N 15 0.0941 . . . . 1 121 ALA N 17018 1 63 . 1 1 72 72 LYS N N 15 0.106 . . . . 1 122 LYS N 17018 1 64 . 1 1 73 73 LEU N N 15 0.1021 . . . . 1 123 LEU N 17018 1 65 . 1 1 74 74 TYR N N 15 0.0997 . . . . 1 124 TYR N 17018 1 66 . 1 1 75 75 VAL N N 15 0.1022 . . . . 1 125 VAL N 17018 1 67 . 1 1 76 76 TYR N N 15 0.0998 . . . . 1 126 TYR N 17018 1 68 . 1 1 77 77 ILE N N 15 0.0956 . . . . 1 127 ILE N 17018 1 69 . 1 1 78 78 ASN N N 15 0.095 . . . . 1 128 ASN N 17018 1 70 . 1 1 79 79 GLU N N 15 0.1012 . . . . 1 129 GLU N 17018 1 71 . 1 1 80 80 LEU N N 15 0.0964 . . . . 1 130 LEU N 17018 1 72 . 1 1 81 81 CYS N N 15 0.0961 . . . . 1 131 CYS N 17018 1 73 . 1 1 83 83 VAL N N 15 0.1006 . . . . 1 133 VAL N 17018 1 74 . 1 1 84 84 LEU N N 15 0.093 . . . . 1 134 LEU N 17018 1 75 . 1 1 85 85 LYS N N 15 0.0956 . . . . 1 135 LYS N 17018 1 76 . 1 1 86 86 ALA N N 15 0.1008 . . . . 1 136 ALA N 17018 1 77 . 1 1 87 87 HIS N N 15 0.1031 . . . . 1 137 HIS N 17018 1 78 . 1 1 88 88 SER N N 15 0.1181 . . . . 1 138 SER N 17018 1 79 . 1 1 89 89 ALA N N 15 0.1171 . . . . 1 139 ALA N 17018 1 80 . 1 1 90 90 LYS N N 15 0.1323 . . . . 1 140 LYS N 17018 1 81 . 1 1 92 92 LYS N N 15 0.1669 . . . . 1 142 LYS N 17018 1 82 . 1 1 93 93 LEU N N 15 0.2421 . . . . 1 143 LEU N 17018 1 83 . 1 1 94 94 ASN N N 15 0.4503 . . . . 1 144 ASN N 17018 1 stop_ save_