data_53479 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53479 _Entry.Title ; Resonance assignment and dynamics of the M65I mutant Homer1 EVH1 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-11 _Entry.Accession_date 2025-12-11 _Entry.Last_release_date 2025-12-11 _Entry.Original_release_date 2025-12-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 F. Fanni . . . . 53479 2 G. Batta . . . . 53479 3 B. Peterfia . F. . . 53479 4 Z. Gaspari . . . . 53479 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53479 heteronucl_NOEs 1 53479 heteronucl_T1_relaxation 1 53479 heteronucl_T2_relaxation 1 53479 order_parameters 1 53479 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 372 53479 '15N chemical shifts' 104 53479 '1H chemical shifts' 486 53479 'T1 relaxation values' 85 53479 'T2 relaxation values' 86 53479 'heteronuclear NOE values' 80 53479 'order parameters' 83 53479 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 . . 2026-06-06 . original BMRB . 53479 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53480 'Homer protein homolog 1 S97L mutant' 53479 PDB 9QUX 'Homer1 EVH1 domain' 53479 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53479 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42206738 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Modulation of Homer1 EVH1 domain internal dynamics by putative autism-associated mutations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3468 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2026 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Fanni . . . . 53479 1 2 B. Maruzs . . . . 53479 1 3 Z. Kalman . E. . . 53479 1 4 T. Klumpler . . . . 53479 1 5 G. Batta . . . . 53479 1 6 B. Peterfia . F. . . 53479 1 7 Z. Gaspari . . . . 53479 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53479 _Assembly.ID 1 _Assembly.Name 'Homer protein homolog 1 M65I mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Homer protein homolog 1 M65I mutant' 1 $entity_1 . . yes native no no . . . 53479 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 9QUX . . 'solution NMR' . . . 53479 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53479 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMGEQPIFSTRAHVFQID PNTKKNWVPTSKHAVTVSYF YDSTRNVYRIISLDGSKAII NSTITPNITFTKTSQKFGQW ADSRANTVYGLGFSSEHHLS KFAEKFQEFKEAARLAKEKS Q ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The sequence contains an expression tag (GSH) not part of the natural protein.' _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Methionine 65 to isoleucine. Corresponds to position 68 in the sequence with the expression tag.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP Q9Z2Y3 . 'Homer protein homolog 1' . . . . . . . . . . . . . . 53479 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 . GLY . 53479 1 2 . SER . 53479 1 3 . HIS . 53479 1 4 . MET . 53479 1 5 . GLY . 53479 1 6 . GLU . 53479 1 7 . GLN . 53479 1 8 . PRO . 53479 1 9 . ILE . 53479 1 10 . PHE . 53479 1 11 . SER . 53479 1 12 . THR . 53479 1 13 . ARG . 53479 1 14 . ALA . 53479 1 15 . HIS . 53479 1 16 . VAL . 53479 1 17 . PHE . 53479 1 18 . GLN . 53479 1 19 . ILE . 53479 1 20 . ASP . 53479 1 21 . PRO . 53479 1 22 . ASN . 53479 1 23 . THR . 53479 1 24 . LYS . 53479 1 25 . LYS . 53479 1 26 . ASN . 53479 1 27 . TRP . 53479 1 28 . VAL . 53479 1 29 . PRO . 53479 1 30 . THR . 53479 1 31 . SER . 53479 1 32 . LYS . 53479 1 33 . HIS . 53479 1 34 . ALA . 53479 1 35 . VAL . 53479 1 36 . THR . 53479 1 37 . VAL . 53479 1 38 . SER . 53479 1 39 . TYR . 53479 1 40 . PHE . 53479 1 41 . TYR . 53479 1 42 . ASP . 53479 1 43 . SER . 53479 1 44 . THR . 53479 1 45 . ARG . 53479 1 46 . ASN . 53479 1 47 . VAL . 53479 1 48 . TYR . 53479 1 49 . ARG . 53479 1 50 . ILE . 53479 1 51 . ILE . 53479 1 52 . SER . 53479 1 53 . LEU . 53479 1 54 . ASP . 53479 1 55 . GLY . 53479 1 56 . SER . 53479 1 57 . LYS . 53479 1 58 . ALA . 53479 1 59 . ILE . 53479 1 60 . ILE . 53479 1 61 . ASN . 53479 1 62 . SER . 53479 1 63 . THR . 53479 1 64 . ILE . 53479 1 65 . THR . 53479 1 66 . PRO . 53479 1 67 . ASN . 53479 1 68 . ILE . 53479 1 69 . THR . 53479 1 70 . PHE . 53479 1 71 . THR . 53479 1 72 . LYS . 53479 1 73 . THR . 53479 1 74 . SER . 53479 1 75 . GLN . 53479 1 76 . LYS . 53479 1 77 . PHE . 53479 1 78 . GLY . 53479 1 79 . GLN . 53479 1 80 . TRP . 53479 1 81 . ALA . 53479 1 82 . ASP . 53479 1 83 . SER . 53479 1 84 . ARG . 53479 1 85 . ALA . 53479 1 86 . ASN . 53479 1 87 . THR . 53479 1 88 . VAL . 53479 1 89 . TYR . 53479 1 90 . GLY . 53479 1 91 . LEU . 53479 1 92 . GLY . 53479 1 93 . PHE . 53479 1 94 . SER . 53479 1 95 . SER . 53479 1 96 . GLU . 53479 1 97 . HIS . 53479 1 98 . HIS . 53479 1 99 . LEU . 53479 1 100 . SER . 53479 1 101 . LYS . 53479 1 102 . PHE . 53479 1 103 . ALA . 53479 1 104 . GLU . 53479 1 105 . LYS . 53479 1 106 . PHE . 53479 1 107 . GLN . 53479 1 108 . GLU . 53479 1 109 . PHE . 53479 1 110 . LYS . 53479 1 111 . GLU . 53479 1 112 . ALA . 53479 1 113 . ALA . 53479 1 114 . ARG . 53479 1 115 . LEU . 53479 1 116 . ALA . 53479 1 117 . LYS . 53479 1 118 . GLU . 53479 1 119 . LYS . 53479 1 120 . SER . 53479 1 121 . GLN . 53479 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 53479 1 . SER 2 2 53479 1 . HIS 3 3 53479 1 . MET 4 4 53479 1 . GLY 5 5 53479 1 . GLU 6 6 53479 1 . GLN 7 7 53479 1 . PRO 8 8 53479 1 . ILE 9 9 53479 1 . PHE 10 10 53479 1 . SER 11 11 53479 1 . THR 12 12 53479 1 . ARG 13 13 53479 1 . ALA 14 14 53479 1 . HIS 15 15 53479 1 . VAL 16 16 53479 1 . PHE 17 17 53479 1 . GLN 18 18 53479 1 . ILE 19 19 53479 1 . ASP 20 20 53479 1 . PRO 21 21 53479 1 . ASN 22 22 53479 1 . THR 23 23 53479 1 . LYS 24 24 53479 1 . LYS 25 25 53479 1 . ASN 26 26 53479 1 . TRP 27 27 53479 1 . VAL 28 28 53479 1 . PRO 29 29 53479 1 . THR 30 30 53479 1 . SER 31 31 53479 1 . LYS 32 32 53479 1 . HIS 33 33 53479 1 . ALA 34 34 53479 1 . VAL 35 35 53479 1 . THR 36 36 53479 1 . VAL 37 37 53479 1 . SER 38 38 53479 1 . TYR 39 39 53479 1 . PHE 40 40 53479 1 . TYR 41 41 53479 1 . ASP 42 42 53479 1 . SER 43 43 53479 1 . THR 44 44 53479 1 . ARG 45 45 53479 1 . ASN 46 46 53479 1 . VAL 47 47 53479 1 . TYR 48 48 53479 1 . ARG 49 49 53479 1 . ILE 50 50 53479 1 . ILE 51 51 53479 1 . SER 52 52 53479 1 . LEU 53 53 53479 1 . ASP 54 54 53479 1 . GLY 55 55 53479 1 . SER 56 56 53479 1 . LYS 57 57 53479 1 . ALA 58 58 53479 1 . ILE 59 59 53479 1 . ILE 60 60 53479 1 . ASN 61 61 53479 1 . SER 62 62 53479 1 . THR 63 63 53479 1 . ILE 64 64 53479 1 . THR 65 65 53479 1 . PRO 66 66 53479 1 . ASN 67 67 53479 1 . ILE 68 68 53479 1 . THR 69 69 53479 1 . PHE 70 70 53479 1 . THR 71 71 53479 1 . LYS 72 72 53479 1 . THR 73 73 53479 1 . SER 74 74 53479 1 . GLN 75 75 53479 1 . LYS 76 76 53479 1 . PHE 77 77 53479 1 . GLY 78 78 53479 1 . GLN 79 79 53479 1 . TRP 80 80 53479 1 . ALA 81 81 53479 1 . ASP 82 82 53479 1 . SER 83 83 53479 1 . ARG 84 84 53479 1 . ALA 85 85 53479 1 . ASN 86 86 53479 1 . THR 87 87 53479 1 . VAL 88 88 53479 1 . TYR 89 89 53479 1 . GLY 90 90 53479 1 . LEU 91 91 53479 1 . GLY 92 92 53479 1 . PHE 93 93 53479 1 . SER 94 94 53479 1 . SER 95 95 53479 1 . GLU 96 96 53479 1 . HIS 97 97 53479 1 . HIS 98 98 53479 1 . LEU 99 99 53479 1 . SER 100 100 53479 1 . LYS 101 101 53479 1 . PHE 102 102 53479 1 . ALA 103 103 53479 1 . GLU 104 104 53479 1 . LYS 105 105 53479 1 . PHE 106 106 53479 1 . GLN 107 107 53479 1 . GLU 108 108 53479 1 . PHE 109 109 53479 1 . LYS 110 110 53479 1 . GLU 111 111 53479 1 . ALA 112 112 53479 1 . ALA 113 113 53479 1 . ARG 114 114 53479 1 . LEU 115 115 53479 1 . ALA 116 116 53479 1 . LYS 117 117 53479 1 . GLU 118 118 53479 1 . LYS 119 119 53479 1 . SER 120 120 53479 1 . GLN 121 121 53479 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53479 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . 'Homer1, Vesl1' . 53479 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53479 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . . . . . . . plasmid . . pET-15b . . modified 53479 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53479 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '491 uM [U-13C; U-15N] Homer1 EVH1 M65I mutant, 50 mM Sodium phosphate buffer, 20 mM sodium chloride, 0.02 % NaN3, 95% H2O/5% D2O' _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 'Homer1 EVH1 M65I mutant' '[U-13C; U-15N]' . . 1 $entity_1 . . 491 . . uM . . . . 53479 1 2 'Sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 53479 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 53479 1 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 53479 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53479 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '207 uM [U-15N] Homer1 EVH1 M65I mutant, 50 mM Sodium phosphate buffer, 20 mM sodium chloride, 0.02 % NaN3, 95% H2O/5% D2O' _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 'Homer1 EVH1 M65I mutant' [U-15N] . . 1 $entity_1 . . 207 . . uM . . . . 53479 2 2 'Sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 53479 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 53479 2 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 53479 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 53479 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_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' 215 . mM 53479 1 pH 7.4 0.02 pH 53479 1 pressure 1 . atm 53479 1 temperature 298 0.2 K 53479 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53479 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 53479 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53479 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.413 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53479 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53479 _Software.ID 3 _Software.Type . _Software.Name Tensor _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53479 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53479 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53479 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 6 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 8 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 9 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 10 'T1/R1 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 11 'T2/R2 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 12 '1H-15N heteronoe' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53479 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53479 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_set_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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 53479 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53479 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 53479 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53479 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _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 $chem_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 '3D HNCA' . . . 53479 1 2 '3D HNCACB' . . . 53479 1 3 '3D HCCH-TOCSY' . . . 53479 1 4 '2D 1H-15N HSQC' . . . 53479 1 5 '2D 1H-13C HSQC' . . . 53479 1 6 '3D HCACO' . . . 53479 1 7 '3D HNCO' . . . 53479 1 8 '3D HN(COCA)CB' . . . 53479 1 9 '3D HN(CO)CA' . . . 53479 1 13 '3D 1H-15N TOCSY' . . . 53479 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53479 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 MET C C 13 176.473 0.000 . 1 . . . . . 4 MET C . 53479 1 2 . 1 . 1 4 4 MET CA C 13 55.596 0.000 . 1 . . . . . 4 MET CA . 53479 1 3 . 1 . 1 5 5 GLY H H 1 8.294 0.004 . 1 . . . . . 5 GLY H . 53479 1 4 . 1 . 1 5 5 GLY HA2 H 1 3.874 0.003 . 2 . . . . . 5 GLY HA2 . 53479 1 5 . 1 . 1 5 5 GLY HA3 H 1 3.511 0.000 . 2 . . . . . 5 GLY HA3 . 53479 1 6 . 1 . 1 5 5 GLY C C 13 173.967 0.009 . 1 . . . . . 5 GLY C . 53479 1 7 . 1 . 1 5 5 GLY CA C 13 45.295 0.028 . 1 . . . . . 5 GLY CA . 53479 1 8 . 1 . 1 5 5 GLY N N 15 109.546 0.039 . 1 . . . . . 5 GLY N . 53479 1 9 . 1 . 1 6 6 GLU H H 1 8.088 0.006 . 1 . . . . . 6 GLU H . 53479 1 10 . 1 . 1 6 6 GLU HA H 1 4.390 0.004 . 1 . . . . . 6 GLU HA . 53479 1 11 . 1 . 1 6 6 GLU HB2 H 1 2.065 0.007 . 2 . . . . . 6 GLU HB2 . 53479 1 12 . 1 . 1 6 6 GLU HB3 H 1 1.886 0.008 . 2 . . . . . 6 GLU HB3 . 53479 1 13 . 1 . 1 6 6 GLU HG2 H 1 2.196 0.005 . 2 . . . . . 6 GLU HG2 . 53479 1 14 . 1 . 1 6 6 GLU HG3 H 1 2.196 0.005 . 2 . . . . . 6 GLU HG3 . 53479 1 15 . 1 . 1 6 6 GLU C C 13 176.104 0.003 . 1 . . . . . 6 GLU C . 53479 1 16 . 1 . 1 6 6 GLU CA C 13 56.235 0.044 . 1 . . . . . 6 GLU CA . 53479 1 17 . 1 . 1 6 6 GLU CB C 13 30.561 0.038 . 1 . . . . . 6 GLU CB . 53479 1 18 . 1 . 1 6 6 GLU CG C 13 36.344 0.001 . 1 . . . . . 6 GLU CG . 53479 1 19 . 1 . 1 6 6 GLU N N 15 120.075 0.075 . 1 . . . . . 6 GLU N . 53479 1 20 . 1 . 1 7 7 GLN H H 1 8.458 0.002 . 1 . . . . . 7 GLN H . 53479 1 21 . 1 . 1 7 7 GLN HA H 1 4.731 0.003 . 1 . . . . . 7 GLN HA . 53479 1 22 . 1 . 1 7 7 GLN HB2 H 1 2.062 0.005 . 2 . . . . . 7 GLN HB2 . 53479 1 23 . 1 . 1 7 7 GLN HB3 H 1 1.901 0.001 . 2 . . . . . 7 GLN HB3 . 53479 1 24 . 1 . 1 7 7 GLN HG2 H 1 2.346 0.000 . 2 . . . . . 7 GLN HG2 . 53479 1 25 . 1 . 1 7 7 GLN HG3 H 1 2.346 0.000 . 2 . . . . . 7 GLN HG3 . 53479 1 26 . 1 . 1 7 7 GLN C C 13 173.556 0.000 . 1 . . . . . 7 GLN C . 53479 1 27 . 1 . 1 7 7 GLN CA C 13 52.965 0.033 . 1 . . . . . 7 GLN CA . 53479 1 28 . 1 . 1 7 7 GLN CB C 13 29.376 0.055 . 1 . . . . . 7 GLN CB . 53479 1 29 . 1 . 1 7 7 GLN CG C 13 33.296 0.000 . 1 . . . . . 7 GLN CG . 53479 1 30 . 1 . 1 7 7 GLN N N 15 120.838 0.016 . 1 . . . . . 7 GLN N . 53479 1 31 . 1 . 1 8 8 PRO C C 13 177.048 0.001 . 1 . . . . . 8 PRO C . 53479 1 32 . 1 . 1 8 8 PRO CA C 13 62.396 0.079 . 1 . . . . . 8 PRO CA . 53479 1 33 . 1 . 1 8 8 PRO CB C 13 32.000 0.010 . 1 . . . . . 8 PRO CB . 53479 1 34 . 1 . 1 9 9 ILE H H 1 8.487 0.003 . 1 . . . . . 9 ILE H . 53479 1 35 . 1 . 1 9 9 ILE HA H 1 4.141 0.001 . 1 . . . . . 9 ILE HA . 53479 1 36 . 1 . 1 9 9 ILE HB H 1 1.717 0.002 . 1 . . . . . 9 ILE HB . 53479 1 37 . 1 . 1 9 9 ILE HG21 H 1 0.962 0.003 . 1 . . . . . 9 ILE QG2 . 53479 1 38 . 1 . 1 9 9 ILE HG22 H 1 0.962 0.003 . 1 . . . . . 9 ILE QG2 . 53479 1 39 . 1 . 1 9 9 ILE HG23 H 1 0.962 0.003 . 1 . . . . . 9 ILE QG2 . 53479 1 40 . 1 . 1 9 9 ILE C C 13 176.320 0.011 . 1 . . . . . 9 ILE C . 53479 1 41 . 1 . 1 9 9 ILE CA C 13 61.867 0.060 . 1 . . . . . 9 ILE CA . 53479 1 42 . 1 . 1 9 9 ILE CB C 13 38.938 0.071 . 1 . . . . . 9 ILE CB . 53479 1 43 . 1 . 1 9 9 ILE CG2 C 13 18.218 0.030 . 1 . . . . . 9 ILE CG2 . 53479 1 44 . 1 . 1 9 9 ILE N N 15 119.026 0.018 . 1 . . . . . 9 ILE N . 53479 1 45 . 1 . 1 10 10 PHE H H 1 7.165 0.004 . 1 . . . . . 10 PHE H . 53479 1 46 . 1 . 1 10 10 PHE HA H 1 4.640 0.003 . 1 . . . . . 10 PHE HA . 53479 1 47 . 1 . 1 10 10 PHE HB2 H 1 2.628 0.005 . 2 . . . . . 10 PHE HB2 . 53479 1 48 . 1 . 1 10 10 PHE HB3 H 1 2.628 0.005 . 2 . . . . . 10 PHE HB3 . 53479 1 49 . 1 . 1 10 10 PHE C C 13 173.394 0.008 . 1 . . . . . 10 PHE C . 53479 1 50 . 1 . 1 10 10 PHE CA C 13 58.316 0.054 . 1 . . . . . 10 PHE CA . 53479 1 51 . 1 . 1 10 10 PHE CB C 13 41.901 0.031 . 1 . . . . . 10 PHE CB . 53479 1 52 . 1 . 1 10 10 PHE N N 15 118.676 0.096 . 1 . . . . . 10 PHE N . 53479 1 53 . 1 . 1 11 11 SER H H 1 7.823 0.003 . 1 . . . . . 11 SER H . 53479 1 54 . 1 . 1 11 11 SER HB2 H 1 3.548 0.000 . 2 . . . . . 11 SER HB2 . 53479 1 55 . 1 . 1 11 11 SER HB3 H 1 3.306 0.001 . 2 . . . . . 11 SER HB3 . 53479 1 56 . 1 . 1 11 11 SER C C 13 170.600 0.013 . 1 . . . . . 11 SER C . 53479 1 57 . 1 . 1 11 11 SER CA C 13 57.393 0.034 . 1 . . . . . 11 SER CA . 53479 1 58 . 1 . 1 11 11 SER CB C 13 66.431 0.042 . 1 . . . . . 11 SER CB . 53479 1 59 . 1 . 1 11 11 SER N N 15 123.112 0.068 . 1 . . . . . 11 SER N . 53479 1 60 . 1 . 1 12 12 THR H H 1 8.805 0.005 . 1 . . . . . 12 THR H . 53479 1 61 . 1 . 1 12 12 THR HA H 1 4.530 0.001 . 1 . . . . . 12 THR HA . 53479 1 62 . 1 . 1 12 12 THR HB H 1 4.095 0.009 . 1 . . . . . 12 THR HB . 53479 1 63 . 1 . 1 12 12 THR HG21 H 1 1.289 0.004 . 1 . . . . . 12 THR QG2 . 53479 1 64 . 1 . 1 12 12 THR HG22 H 1 1.289 0.004 . 1 . . . . . 12 THR QG2 . 53479 1 65 . 1 . 1 12 12 THR HG23 H 1 1.289 0.004 . 1 . . . . . 12 THR QG2 . 53479 1 66 . 1 . 1 12 12 THR C C 13 171.598 0.004 . 1 . . . . . 12 THR C . 53479 1 67 . 1 . 1 12 12 THR CA C 13 59.419 0.058 . 1 . . . . . 12 THR CA . 53479 1 68 . 1 . 1 12 12 THR CB C 13 69.892 0.070 . 1 . . . . . 12 THR CB . 53479 1 69 . 1 . 1 12 12 THR CG2 C 13 20.338 0.009 . 1 . . . . . 12 THR CG2 . 53479 1 70 . 1 . 1 12 12 THR N N 15 118.155 0.045 . 1 . . . . . 12 THR N . 53479 1 71 . 1 . 1 13 13 ARG H H 1 8.090 0.004 . 1 . . . . . 13 ARG H . 53479 1 72 . 1 . 1 13 13 ARG HB2 H 1 1.542 0.008 . 2 . . . . . 13 ARG HB2 . 53479 1 73 . 1 . 1 13 13 ARG HB3 H 1 1.372 0.012 . 2 . . . . . 13 ARG HB3 . 53479 1 74 . 1 . 1 13 13 ARG C C 13 174.917 0.004 . 1 . . . . . 13 ARG C . 53479 1 75 . 1 . 1 13 13 ARG CA C 13 54.240 0.047 . 1 . . . . . 13 ARG CA . 53479 1 76 . 1 . 1 13 13 ARG CB C 13 32.589 0.051 . 1 . . . . . 13 ARG CB . 53479 1 77 . 1 . 1 13 13 ARG N N 15 123.111 0.027 . 1 . . . . . 13 ARG N . 53479 1 78 . 1 . 1 14 14 ALA H H 1 8.908 0.003 . 1 . . . . . 14 ALA H . 53479 1 79 . 1 . 1 14 14 ALA HA H 1 4.403 0.002 . 1 . . . . . 14 ALA HA . 53479 1 80 . 1 . 1 14 14 ALA HB1 H 1 0.416 0.002 . 1 . . . . . 14 ALA HB# . 53479 1 81 . 1 . 1 14 14 ALA HB2 H 1 0.416 0.002 . 1 . . . . . 14 ALA HB# . 53479 1 82 . 1 . 1 14 14 ALA HB3 H 1 0.416 0.002 . 1 . . . . . 14 ALA HB# . 53479 1 83 . 1 . 1 14 14 ALA C C 13 175.782 0.003 . 1 . . . . . 14 ALA C . 53479 1 84 . 1 . 1 14 14 ALA CA C 13 51.369 0.021 . 1 . . . . . 14 ALA CA . 53479 1 85 . 1 . 1 14 14 ALA CB C 13 22.072 0.034 . 1 . . . . . 14 ALA CB . 53479 1 86 . 1 . 1 14 14 ALA N N 15 123.187 0.014 . 1 . . . . . 14 ALA N . 53479 1 87 . 1 . 1 15 15 HIS H H 1 8.559 0.003 . 1 . . . . . 15 HIS H . 53479 1 88 . 1 . 1 15 15 HIS HA H 1 4.141 0.010 . 1 . . . . . 15 HIS HA . 53479 1 89 . 1 . 1 15 15 HIS HB2 H 1 2.923 0.006 . 2 . . . . . 15 HIS HB2 . 53479 1 90 . 1 . 1 15 15 HIS HB3 H 1 2.738 0.003 . 2 . . . . . 15 HIS HB3 . 53479 1 91 . 1 . 1 15 15 HIS C C 13 174.590 0.003 . 1 . . . . . 15 HIS C . 53479 1 92 . 1 . 1 15 15 HIS CA C 13 57.919 0.068 . 1 . . . . . 15 HIS CA . 53479 1 93 . 1 . 1 15 15 HIS CB C 13 31.687 0.072 . 1 . . . . . 15 HIS CB . 53479 1 94 . 1 . 1 15 15 HIS N N 15 119.910 0.026 . 1 . . . . . 15 HIS N . 53479 1 95 . 1 . 1 16 16 VAL H H 1 7.873 0.009 . 1 . . . . . 16 VAL H . 53479 1 96 . 1 . 1 16 16 VAL HA H 1 4.530 0.005 . 1 . . . . . 16 VAL HA . 53479 1 97 . 1 . 1 16 16 VAL HB H 1 1.490 0.009 . 1 . . . . . 16 VAL HB . 53479 1 98 . 1 . 1 16 16 VAL HG11 H 1 0.842 0.002 . 2 . . . . . 16 VAL QG1 . 53479 1 99 . 1 . 1 16 16 VAL HG12 H 1 0.842 0.002 . 2 . . . . . 16 VAL QG1 . 53479 1 100 . 1 . 1 16 16 VAL HG13 H 1 0.842 0.002 . 2 . . . . . 16 VAL QG1 . 53479 1 101 . 1 . 1 16 16 VAL HG21 H 1 0.840 0.002 . 2 . . . . . 16 VAL QG2 . 53479 1 102 . 1 . 1 16 16 VAL HG22 H 1 0.840 0.002 . 2 . . . . . 16 VAL QG2 . 53479 1 103 . 1 . 1 16 16 VAL HG23 H 1 0.840 0.002 . 2 . . . . . 16 VAL QG2 . 53479 1 104 . 1 . 1 16 16 VAL C C 13 175.153 0.007 . 1 . . . . . 16 VAL C . 53479 1 105 . 1 . 1 16 16 VAL CA C 13 62.050 0.044 . 1 . . . . . 16 VAL CA . 53479 1 106 . 1 . 1 16 16 VAL CB C 13 32.955 0.020 . 1 . . . . . 16 VAL CB . 53479 1 107 . 1 . 1 16 16 VAL CG1 C 13 22.421 0.005 . 2 . . . . . 16 VAL CG1 . 53479 1 108 . 1 . 1 16 16 VAL CG2 C 13 21.750 0.012 . 2 . . . . . 16 VAL CG2 . 53479 1 109 . 1 . 1 16 16 VAL N N 15 122.468 0.051 . 1 . . . . . 16 VAL N . 53479 1 110 . 1 . 1 17 17 PHE H H 1 9.598 0.004 . 1 . . . . . 17 PHE H . 53479 1 111 . 1 . 1 17 17 PHE HA H 1 5.406 0.006 . 1 . . . . . 17 PHE HA . 53479 1 112 . 1 . 1 17 17 PHE HB2 H 1 3.185 0.013 . 2 . . . . . 17 PHE HB2 . 53479 1 113 . 1 . 1 17 17 PHE HB3 H 1 2.539 0.005 . 2 . . . . . 17 PHE HB3 . 53479 1 114 . 1 . 1 17 17 PHE C C 13 174.972 0.000 . 1 . . . . . 17 PHE C . 53479 1 115 . 1 . 1 17 17 PHE CA C 13 56.201 0.038 . 1 . . . . . 17 PHE CA . 53479 1 116 . 1 . 1 17 17 PHE CB C 13 45.072 0.052 . 1 . . . . . 17 PHE CB . 53479 1 117 . 1 . 1 17 17 PHE N N 15 127.564 0.037 . 1 . . . . . 17 PHE N . 53479 1 118 . 1 . 1 18 18 GLN H H 1 9.145 0.004 . 1 . . . . . 18 GLN H . 53479 1 119 . 1 . 1 18 18 GLN HA H 1 5.548 0.004 . 1 . . . . . 18 GLN HA . 53479 1 120 . 1 . 1 18 18 GLN HB2 H 1 2.279 0.000 . 2 . . . . . 18 GLN HB2 . 53479 1 121 . 1 . 1 18 18 GLN HB3 H 1 2.279 0.000 . 2 . . . . . 18 GLN HB3 . 53479 1 122 . 1 . 1 18 18 GLN C C 13 175.427 0.020 . 1 . . . . . 18 GLN C . 53479 1 123 . 1 . 1 18 18 GLN CA C 13 54.496 0.066 . 1 . . . . . 18 GLN CA . 53479 1 124 . 1 . 1 18 18 GLN CB C 13 34.125 0.036 . 1 . . . . . 18 GLN CB . 53479 1 125 . 1 . 1 18 18 GLN N N 15 117.642 0.017 . 1 . . . . . 18 GLN N . 53479 1 126 . 1 . 1 19 19 ILE H H 1 7.960 0.006 . 1 . . . . . 19 ILE H . 53479 1 127 . 1 . 1 19 19 ILE HA H 1 3.794 0.002 . 1 . . . . . 19 ILE HA . 53479 1 128 . 1 . 1 19 19 ILE HB H 1 0.998 0.006 . 1 . . . . . 19 ILE HB . 53479 1 129 . 1 . 1 19 19 ILE C C 13 175.263 0.008 . 1 . . . . . 19 ILE C . 53479 1 130 . 1 . 1 19 19 ILE CA C 13 59.727 0.045 . 1 . . . . . 19 ILE CA . 53479 1 131 . 1 . 1 19 19 ILE CB C 13 38.742 0.031 . 1 . . . . . 19 ILE CB . 53479 1 132 . 1 . 1 19 19 ILE N N 15 124.102 0.062 . 1 . . . . . 19 ILE N . 53479 1 133 . 1 . 1 20 20 ASP H H 1 8.214 0.008 . 1 . . . . . 20 ASP H . 53479 1 134 . 1 . 1 20 20 ASP HA H 1 4.527 0.005 . 1 . . . . . 20 ASP HA . 53479 1 135 . 1 . 1 20 20 ASP HB2 H 1 2.783 0.014 . 2 . . . . . 20 ASP HB2 . 53479 1 136 . 1 . 1 20 20 ASP HB3 H 1 2.783 0.014 . 2 . . . . . 20 ASP HB3 . 53479 1 137 . 1 . 1 20 20 ASP CA C 13 51.695 0.088 . 1 . . . . . 20 ASP CA . 53479 1 138 . 1 . 1 20 20 ASP CB C 13 42.350 0.024 . 1 . . . . . 20 ASP CB . 53479 1 139 . 1 . 1 20 20 ASP N N 15 127.689 0.035 . 1 . . . . . 20 ASP N . 53479 1 140 . 1 . 1 21 21 PRO C C 13 177.239 0.001 . 1 . . . . . 21 PRO C . 53479 1 141 . 1 . 1 21 21 PRO CA C 13 64.016 0.022 . 1 . . . . . 21 PRO CA . 53479 1 142 . 1 . 1 21 21 PRO CB C 13 32.047 0.013 . 1 . . . . . 21 PRO CB . 53479 1 143 . 1 . 1 22 22 ASN H H 1 8.364 0.002 . 1 . . . . . 22 ASN H . 53479 1 144 . 1 . 1 22 22 ASN HA H 1 4.579 0.004 . 1 . . . . . 22 ASN HA . 53479 1 145 . 1 . 1 22 22 ASN HB2 H 1 2.853 0.005 . 2 . . . . . 22 ASN HB2 . 53479 1 146 . 1 . 1 22 22 ASN HB3 H 1 2.771 0.001 . 2 . . . . . 22 ASN HB3 . 53479 1 147 . 1 . 1 22 22 ASN C C 13 175.915 0.009 . 1 . . . . . 22 ASN C . 53479 1 148 . 1 . 1 22 22 ASN CA C 13 54.890 0.025 . 1 . . . . . 22 ASN CA . 53479 1 149 . 1 . 1 22 22 ASN CB C 13 39.045 0.017 . 1 . . . . . 22 ASN CB . 53479 1 150 . 1 . 1 22 22 ASN N N 15 115.801 0.090 . 1 . . . . . 22 ASN N . 53479 1 151 . 1 . 1 23 23 THR H H 1 7.819 0.004 . 1 . . . . . 23 THR H . 53479 1 152 . 1 . 1 23 23 THR HA H 1 4.269 0.002 . 1 . . . . . 23 THR HA . 53479 1 153 . 1 . 1 23 23 THR HB H 1 4.108 0.002 . 1 . . . . . 23 THR HB . 53479 1 154 . 1 . 1 23 23 THR C C 13 174.705 0.003 . 1 . . . . . 23 THR C . 53479 1 155 . 1 . 1 23 23 THR CA C 13 61.693 0.066 . 1 . . . . . 23 THR CA . 53479 1 156 . 1 . 1 23 23 THR CB C 13 70.569 0.022 . 1 . . . . . 23 THR CB . 53479 1 157 . 1 . 1 23 23 THR N N 15 109.634 0.035 . 1 . . . . . 23 THR N . 53479 1 158 . 1 . 1 24 24 LYS H H 1 8.136 0.009 . 1 . . . . . 24 LYS H . 53479 1 159 . 1 . 1 24 24 LYS HA H 1 4.059 0.000 . 1 . . . . . 24 LYS HA . 53479 1 160 . 1 . 1 24 24 LYS HB2 H 1 2.243 0.006 . 2 . . . . . 24 LYS HB2 . 53479 1 161 . 1 . 1 24 24 LYS HB3 H 1 2.124 0.002 . 2 . . . . . 24 LYS HB3 . 53479 1 162 . 1 . 1 24 24 LYS C C 13 176.014 0.002 . 1 . . . . . 24 LYS C . 53479 1 163 . 1 . 1 24 24 LYS CA C 13 57.536 0.061 . 1 . . . . . 24 LYS CA . 53479 1 164 . 1 . 1 24 24 LYS CB C 13 30.344 0.024 . 1 . . . . . 24 LYS CB . 53479 1 165 . 1 . 1 24 24 LYS N N 15 117.753 0.059 . 1 . . . . . 24 LYS N . 53479 1 166 . 1 . 1 25 25 LYS H H 1 7.768 0.005 . 1 . . . . . 25 LYS H . 53479 1 167 . 1 . 1 25 25 LYS HA H 1 4.132 0.003 . 1 . . . . . 25 LYS HA . 53479 1 168 . 1 . 1 25 25 LYS HB2 H 1 1.645 0.002 . 2 . . . . . 25 LYS HB2 . 53479 1 169 . 1 . 1 25 25 LYS HB3 H 1 1.478 0.008 . 2 . . . . . 25 LYS HB3 . 53479 1 170 . 1 . 1 25 25 LYS HG2 H 1 1.189 0.005 . 2 . . . . . 25 LYS HG2 . 53479 1 171 . 1 . 1 25 25 LYS HG3 H 1 1.189 0.005 . 2 . . . . . 25 LYS HG3 . 53479 1 172 . 1 . 1 25 25 LYS C C 13 174.927 0.006 . 1 . . . . . 25 LYS C . 53479 1 173 . 1 . 1 25 25 LYS CA C 13 56.398 0.058 . 1 . . . . . 25 LYS CA . 53479 1 174 . 1 . 1 25 25 LYS CB C 13 34.202 0.050 . 1 . . . . . 25 LYS CB . 53479 1 175 . 1 . 1 25 25 LYS CG C 13 24.711 0.037 . 1 . . . . . 25 LYS CG . 53479 1 176 . 1 . 1 25 25 LYS N N 15 115.825 0.086 . 1 . . . . . 25 LYS N . 53479 1 177 . 1 . 1 26 26 ASN H H 1 7.355 0.006 . 1 . . . . . 26 ASN H . 53479 1 178 . 1 . 1 26 26 ASN HA H 1 4.596 0.003 . 1 . . . . . 26 ASN HA . 53479 1 179 . 1 . 1 26 26 ASN HB2 H 1 2.667 0.002 . 2 . . . . . 26 ASN HB2 . 53479 1 180 . 1 . 1 26 26 ASN HB3 H 1 2.541 0.003 . 2 . . . . . 26 ASN HB3 . 53479 1 181 . 1 . 1 26 26 ASN C C 13 173.224 0.040 . 1 . . . . . 26 ASN C . 53479 1 182 . 1 . 1 26 26 ASN CA C 13 52.425 0.042 . 1 . . . . . 26 ASN CA . 53479 1 183 . 1 . 1 26 26 ASN CB C 13 40.352 0.023 . 1 . . . . . 26 ASN CB . 53479 1 184 . 1 . 1 26 26 ASN N N 15 115.648 0.032 . 1 . . . . . 26 ASN N . 53479 1 185 . 1 . 1 27 27 TRP H H 1 8.379 0.003 . 1 . . . . . 27 TRP H . 53479 1 186 . 1 . 1 27 27 TRP HA H 1 4.715 0.061 . 1 . . . . . 27 TRP HA . 53479 1 187 . 1 . 1 27 27 TRP HB2 H 1 2.903 0.016 . 2 . . . . . 27 TRP HB2 . 53479 1 188 . 1 . 1 27 27 TRP HB3 H 1 2.773 0.052 . 2 . . . . . 27 TRP HB3 . 53479 1 189 . 1 . 1 27 27 TRP C C 13 176.472 0.005 . 1 . . . . . 27 TRP C . 53479 1 190 . 1 . 1 27 27 TRP CA C 13 56.677 0.087 . 1 . . . . . 27 TRP CA . 53479 1 191 . 1 . 1 27 27 TRP CB C 13 30.954 0.049 . 1 . . . . . 27 TRP CB . 53479 1 192 . 1 . 1 27 27 TRP N N 15 121.398 0.056 . 1 . . . . . 27 TRP N . 53479 1 193 . 1 . 1 28 28 VAL H H 1 9.564 0.004 . 1 . . . . . 28 VAL H . 53479 1 194 . 1 . 1 28 28 VAL HA H 1 4.805 0.003 . 1 . . . . . 28 VAL HA . 53479 1 195 . 1 . 1 28 28 VAL HB H 1 2.214 0.007 . 1 . . . . . 28 VAL HB . 53479 1 196 . 1 . 1 28 28 VAL HG11 H 1 0.949 0.001 . 2 . . . . . 28 VAL QG1 . 53479 1 197 . 1 . 1 28 28 VAL HG12 H 1 0.949 0.001 . 2 . . . . . 28 VAL QG1 . 53479 1 198 . 1 . 1 28 28 VAL HG13 H 1 0.949 0.001 . 2 . . . . . 28 VAL QG1 . 53479 1 199 . 1 . 1 28 28 VAL HG21 H 1 0.937 0.006 . 2 . . . . . 28 VAL QG2 . 53479 1 200 . 1 . 1 28 28 VAL HG22 H 1 0.937 0.006 . 2 . . . . . 28 VAL QG2 . 53479 1 201 . 1 . 1 28 28 VAL HG23 H 1 0.937 0.006 . 2 . . . . . 28 VAL QG2 . 53479 1 202 . 1 . 1 28 28 VAL C C 13 174.387 0.000 . 1 . . . . . 28 VAL C . 53479 1 203 . 1 . 1 28 28 VAL CA C 13 59.009 0.028 . 1 . . . . . 28 VAL CA . 53479 1 204 . 1 . 1 28 28 VAL CB C 13 33.997 0.097 . 1 . . . . . 28 VAL CB . 53479 1 205 . 1 . 1 28 28 VAL CG1 C 13 20.773 0.044 . 2 . . . . . 28 VAL CG1 . 53479 1 206 . 1 . 1 28 28 VAL CG2 C 13 20.236 0.050 . 2 . . . . . 28 VAL CG2 . 53479 1 207 . 1 . 1 28 28 VAL N N 15 124.494 0.032 . 1 . . . . . 28 VAL N . 53479 1 208 . 1 . 1 29 29 PRO C C 13 177.490 0.003 . 1 . . . . . 29 PRO C . 53479 1 209 . 1 . 1 29 29 PRO CA C 13 63.272 0.034 . 1 . . . . . 29 PRO CA . 53479 1 210 . 1 . 1 29 29 PRO CB C 13 32.030 0.003 . 1 . . . . . 29 PRO CB . 53479 1 211 . 1 . 1 30 30 THR H H 1 8.829 0.005 . 1 . . . . . 30 THR H . 53479 1 212 . 1 . 1 30 30 THR HA H 1 4.262 0.006 . 1 . . . . . 30 THR HA . 53479 1 213 . 1 . 1 30 30 THR HB H 1 4.100 0.005 . 1 . . . . . 30 THR HB . 53479 1 214 . 1 . 1 30 30 THR C C 13 174.694 0.002 . 1 . . . . . 30 THR C . 53479 1 215 . 1 . 1 30 30 THR CA C 13 62.799 0.077 . 1 . . . . . 30 THR CA . 53479 1 216 . 1 . 1 30 30 THR CB C 13 68.943 0.072 . 1 . . . . . 30 THR CB . 53479 1 217 . 1 . 1 30 30 THR N N 15 118.219 0.029 . 1 . . . . . 30 THR N . 53479 1 218 . 1 . 1 31 31 SER H H 1 7.356 0.003 . 1 . . . . . 31 SER H . 53479 1 219 . 1 . 1 31 31 SER HA H 1 4.519 0.003 . 1 . . . . . 31 SER HA . 53479 1 220 . 1 . 1 31 31 SER HB2 H 1 3.958 0.014 . 2 . . . . . 31 SER HB2 . 53479 1 221 . 1 . 1 31 31 SER HB3 H 1 3.411 0.003 . 2 . . . . . 31 SER HB3 . 53479 1 222 . 1 . 1 31 31 SER C C 13 173.808 0.000 . 1 . . . . . 31 SER C . 53479 1 223 . 1 . 1 31 31 SER CA C 13 56.799 0.025 . 1 . . . . . 31 SER CA . 53479 1 224 . 1 . 1 31 31 SER CB C 13 65.516 0.064 . 1 . . . . . 31 SER CB . 53479 1 225 . 1 . 1 31 31 SER N N 15 114.109 0.034 . 1 . . . . . 31 SER N . 53479 1 226 . 1 . 1 32 32 LYS C C 13 175.876 0.007 . 1 . . . . . 32 LYS C . 53479 1 227 . 1 . 1 32 32 LYS CA C 13 57.692 0.033 . 1 . . . . . 32 LYS CA . 53479 1 228 . 1 . 1 32 32 LYS CB C 13 32.447 0.000 . 1 . . . . . 32 LYS CB . 53479 1 229 . 1 . 1 33 33 HIS H H 1 7.474 0.004 . 1 . . . . . 33 HIS H . 53479 1 230 . 1 . 1 33 33 HIS HA H 1 4.646 0.004 . 1 . . . . . 33 HIS HA . 53479 1 231 . 1 . 1 33 33 HIS HB2 H 1 3.140 0.001 . 2 . . . . . 33 HIS HB2 . 53479 1 232 . 1 . 1 33 33 HIS HB3 H 1 2.864 0.006 . 2 . . . . . 33 HIS HB3 . 53479 1 233 . 1 . 1 33 33 HIS C C 13 173.923 0.010 . 1 . . . . . 33 HIS C . 53479 1 234 . 1 . 1 33 33 HIS CA C 13 53.323 0.056 . 1 . . . . . 33 HIS CA . 53479 1 235 . 1 . 1 33 33 HIS CB C 13 32.243 0.035 . 1 . . . . . 33 HIS CB . 53479 1 236 . 1 . 1 33 33 HIS N N 15 115.332 0.032 . 1 . . . . . 33 HIS N . 53479 1 237 . 1 . 1 34 34 ALA H H 1 8.220 0.005 . 1 . . . . . 34 ALA H . 53479 1 238 . 1 . 1 34 34 ALA HA H 1 3.394 0.002 . 1 . . . . . 34 ALA HA . 53479 1 239 . 1 . 1 34 34 ALA HB1 H 1 0.798 0.002 . 1 . . . . . 34 ALA HB# . 53479 1 240 . 1 . 1 34 34 ALA HB2 H 1 0.798 0.002 . 1 . . . . . 34 ALA HB# . 53479 1 241 . 1 . 1 34 34 ALA HB3 H 1 0.798 0.002 . 1 . . . . . 34 ALA HB# . 53479 1 242 . 1 . 1 34 34 ALA C C 13 176.889 0.003 . 1 . . . . . 34 ALA C . 53479 1 243 . 1 . 1 34 34 ALA CA C 13 52.600 0.027 . 1 . . . . . 34 ALA CA . 53479 1 244 . 1 . 1 34 34 ALA CB C 13 17.795 0.028 . 1 . . . . . 34 ALA CB . 53479 1 245 . 1 . 1 34 34 ALA N N 15 123.224 0.034 . 1 . . . . . 34 ALA N . 53479 1 246 . 1 . 1 35 35 VAL H H 1 8.310 0.005 . 1 . . . . . 35 VAL H . 53479 1 247 . 1 . 1 35 35 VAL HA H 1 4.527 0.002 . 1 . . . . . 35 VAL HA . 53479 1 248 . 1 . 1 35 35 VAL HB H 1 2.148 0.004 . 1 . . . . . 35 VAL HB . 53479 1 249 . 1 . 1 35 35 VAL HG11 H 1 0.632 0.002 . 2 . . . . . 35 VAL QG1 . 53479 1 250 . 1 . 1 35 35 VAL HG12 H 1 0.632 0.002 . 2 . . . . . 35 VAL QG1 . 53479 1 251 . 1 . 1 35 35 VAL HG13 H 1 0.632 0.002 . 2 . . . . . 35 VAL QG1 . 53479 1 252 . 1 . 1 35 35 VAL HG21 H 1 0.627 0.003 . 2 . . . . . 35 VAL QG2 . 53479 1 253 . 1 . 1 35 35 VAL HG22 H 1 0.627 0.003 . 2 . . . . . 35 VAL QG2 . 53479 1 254 . 1 . 1 35 35 VAL HG23 H 1 0.627 0.003 . 2 . . . . . 35 VAL QG2 . 53479 1 255 . 1 . 1 35 35 VAL C C 13 175.147 0.016 . 1 . . . . . 35 VAL C . 53479 1 256 . 1 . 1 35 35 VAL CA C 13 59.061 0.056 . 1 . . . . . 35 VAL CA . 53479 1 257 . 1 . 1 35 35 VAL CB C 13 35.323 0.027 . 1 . . . . . 35 VAL CB . 53479 1 258 . 1 . 1 35 35 VAL CG1 C 13 19.598 0.097 . 2 . . . . . 35 VAL CG1 . 53479 1 259 . 1 . 1 35 35 VAL CG2 C 13 18.909 0.010 . 2 . . . . . 35 VAL CG2 . 53479 1 260 . 1 . 1 35 35 VAL N N 15 116.278 0.081 . 1 . . . . . 35 VAL N . 53479 1 261 . 1 . 1 36 36 THR H H 1 8.618 0.002 . 1 . . . . . 36 THR H . 53479 1 262 . 1 . 1 36 36 THR HA H 1 4.619 0.007 . 1 . . . . . 36 THR HA . 53479 1 263 . 1 . 1 36 36 THR HB H 1 4.033 0.003 . 1 . . . . . 36 THR HB . 53479 1 264 . 1 . 1 36 36 THR HG21 H 1 1.158 0.002 . 1 . . . . . 36 THR QG2 . 53479 1 265 . 1 . 1 36 36 THR HG22 H 1 1.158 0.002 . 1 . . . . . 36 THR QG2 . 53479 1 266 . 1 . 1 36 36 THR HG23 H 1 1.158 0.002 . 1 . . . . . 36 THR QG2 . 53479 1 267 . 1 . 1 36 36 THR C C 13 175.243 0.008 . 1 . . . . . 36 THR C . 53479 1 268 . 1 . 1 36 36 THR CA C 13 63.645 0.069 . 1 . . . . . 36 THR CA . 53479 1 269 . 1 . 1 36 36 THR CB C 13 68.828 0.059 . 1 . . . . . 36 THR CB . 53479 1 270 . 1 . 1 36 36 THR CG2 C 13 22.244 0.015 . 1 . . . . . 36 THR CG2 . 53479 1 271 . 1 . 1 36 36 THR N N 15 117.079 0.092 . 1 . . . . . 36 THR N . 53479 1 272 . 1 . 1 37 37 VAL H H 1 9.110 0.006 . 1 . . . . . 37 VAL H . 53479 1 273 . 1 . 1 37 37 VAL HA H 1 4.237 0.002 . 1 . . . . . 37 VAL HA . 53479 1 274 . 1 . 1 37 37 VAL HB H 1 1.670 0.006 . 1 . . . . . 37 VAL HB . 53479 1 275 . 1 . 1 37 37 VAL HG11 H 1 0.649 0.004 . 2 . . . . . 37 VAL QG1 . 53479 1 276 . 1 . 1 37 37 VAL HG12 H 1 0.649 0.004 . 2 . . . . . 37 VAL QG1 . 53479 1 277 . 1 . 1 37 37 VAL HG13 H 1 0.649 0.004 . 2 . . . . . 37 VAL QG1 . 53479 1 278 . 1 . 1 37 37 VAL HG21 H 1 0.622 0.011 . 2 . . . . . 37 VAL QG2 . 53479 1 279 . 1 . 1 37 37 VAL HG22 H 1 0.622 0.011 . 2 . . . . . 37 VAL QG2 . 53479 1 280 . 1 . 1 37 37 VAL HG23 H 1 0.622 0.011 . 2 . . . . . 37 VAL QG2 . 53479 1 281 . 1 . 1 37 37 VAL C C 13 174.520 0.011 . 1 . . . . . 37 VAL C . 53479 1 282 . 1 . 1 37 37 VAL CA C 13 62.136 0.060 . 1 . . . . . 37 VAL CA . 53479 1 283 . 1 . 1 37 37 VAL CB C 13 33.556 0.029 . 1 . . . . . 37 VAL CB . 53479 1 284 . 1 . 1 37 37 VAL CG1 C 13 21.784 0.002 . 2 . . . . . 37 VAL CG1 . 53479 1 285 . 1 . 1 37 37 VAL CG2 C 13 20.181 0.020 . 2 . . . . . 37 VAL CG2 . 53479 1 286 . 1 . 1 37 37 VAL N N 15 132.085 0.080 . 1 . . . . . 37 VAL N . 53479 1 287 . 1 . 1 38 38 SER H H 1 8.531 0.003 . 1 . . . . . 38 SER H . 53479 1 288 . 1 . 1 38 38 SER HA H 1 5.622 0.003 . 1 . . . . . 38 SER HA . 53479 1 289 . 1 . 1 38 38 SER HB2 H 1 3.562 0.011 . 2 . . . . . 38 SER HB2 . 53479 1 290 . 1 . 1 38 38 SER HB3 H 1 3.503 0.031 . 2 . . . . . 38 SER HB3 . 53479 1 291 . 1 . 1 38 38 SER C C 13 172.181 0.004 . 1 . . . . . 38 SER C . 53479 1 292 . 1 . 1 38 38 SER CA C 13 57.173 0.063 . 1 . . . . . 38 SER CA . 53479 1 293 . 1 . 1 38 38 SER CB C 13 67.379 0.041 . 1 . . . . . 38 SER CB . 53479 1 294 . 1 . 1 38 38 SER N N 15 120.711 0.089 . 1 . . . . . 38 SER N . 53479 1 295 . 1 . 1 39 39 TYR H H 1 8.615 0.002 . 1 . . . . . 39 TYR H . 53479 1 296 . 1 . 1 39 39 TYR HA H 1 5.586 0.004 . 1 . . . . . 39 TYR HA . 53479 1 297 . 1 . 1 39 39 TYR HB2 H 1 2.652 0.007 . 2 . . . . . 39 TYR HB2 . 53479 1 298 . 1 . 1 39 39 TYR HB3 H 1 2.430 0.000 . 2 . . . . . 39 TYR HB3 . 53479 1 299 . 1 . 1 39 39 TYR C C 13 175.453 0.003 . 1 . . . . . 39 TYR C . 53479 1 300 . 1 . 1 39 39 TYR CA C 13 56.614 0.038 . 1 . . . . . 39 TYR CA . 53479 1 301 . 1 . 1 39 39 TYR CB C 13 41.537 0.066 . 1 . . . . . 39 TYR CB . 53479 1 302 . 1 . 1 39 39 TYR N N 15 118.842 0.035 . 1 . . . . . 39 TYR N . 53479 1 303 . 1 . 1 40 40 PHE H H 1 9.402 0.005 . 1 . . . . . 40 PHE H . 53479 1 304 . 1 . 1 40 40 PHE HA H 1 4.792 0.005 . 1 . . . . . 40 PHE HA . 53479 1 305 . 1 . 1 40 40 PHE HB2 H 1 2.922 0.006 . 2 . . . . . 40 PHE HB2 . 53479 1 306 . 1 . 1 40 40 PHE HB3 H 1 2.449 0.003 . 2 . . . . . 40 PHE HB3 . 53479 1 307 . 1 . 1 40 40 PHE C C 13 173.944 0.009 . 1 . . . . . 40 PHE C . 53479 1 308 . 1 . 1 40 40 PHE CA C 13 56.821 0.047 . 1 . . . . . 40 PHE CA . 53479 1 309 . 1 . 1 40 40 PHE CB C 13 43.658 0.013 . 1 . . . . . 40 PHE CB . 53479 1 310 . 1 . 1 40 40 PHE N N 15 120.058 0.098 . 1 . . . . . 40 PHE N . 53479 1 311 . 1 . 1 41 41 TYR H H 1 8.982 0.006 . 1 . . . . . 41 TYR H . 53479 1 312 . 1 . 1 41 41 TYR HA H 1 4.569 0.004 . 1 . . . . . 41 TYR HA . 53479 1 313 . 1 . 1 41 41 TYR HB2 H 1 2.606 0.003 . 2 . . . . . 41 TYR HB2 . 53479 1 314 . 1 . 1 41 41 TYR HB3 H 1 2.500 0.006 . 2 . . . . . 41 TYR HB3 . 53479 1 315 . 1 . 1 41 41 TYR C C 13 173.592 0.008 . 1 . . . . . 41 TYR C . 53479 1 316 . 1 . 1 41 41 TYR CA C 13 56.130 0.037 . 1 . . . . . 41 TYR CA . 53479 1 317 . 1 . 1 41 41 TYR CB C 13 40.202 0.047 . 1 . . . . . 41 TYR CB . 53479 1 318 . 1 . 1 41 41 TYR N N 15 121.206 0.020 . 1 . . . . . 41 TYR N . 53479 1 319 . 1 . 1 42 42 ASP H H 1 8.221 0.006 . 1 . . . . . 42 ASP H . 53479 1 320 . 1 . 1 42 42 ASP HA H 1 4.528 0.002 . 1 . . . . . 42 ASP HA . 53479 1 321 . 1 . 1 42 42 ASP HB2 H 1 2.673 0.001 . 2 . . . . . 42 ASP HB2 . 53479 1 322 . 1 . 1 42 42 ASP HB3 H 1 2.132 0.006 . 2 . . . . . 42 ASP HB3 . 53479 1 323 . 1 . 1 42 42 ASP C C 13 175.790 0.004 . 1 . . . . . 42 ASP C . 53479 1 324 . 1 . 1 42 42 ASP CA C 13 51.613 0.079 . 1 . . . . . 42 ASP CA . 53479 1 325 . 1 . 1 42 42 ASP CB C 13 41.481 0.067 . 1 . . . . . 42 ASP CB . 53479 1 326 . 1 . 1 42 42 ASP N N 15 128.384 0.020 . 1 . . . . . 42 ASP N . 53479 1 327 . 1 . 1 43 43 SER H H 1 8.413 0.002 . 1 . . . . . 43 SER H . 53479 1 328 . 1 . 1 43 43 SER HA H 1 3.634 0.004 . 1 . . . . . 43 SER HA . 53479 1 329 . 1 . 1 43 43 SER HB2 H 1 3.994 0.000 . 2 . . . . . 43 SER HB2 . 53479 1 330 . 1 . 1 43 43 SER HB3 H 1 3.763 0.000 . 2 . . . . . 43 SER HB3 . 53479 1 331 . 1 . 1 43 43 SER C C 13 175.527 0.000 . 1 . . . . . 43 SER C . 53479 1 332 . 1 . 1 43 43 SER CA C 13 59.914 0.055 . 1 . . . . . 43 SER CA . 53479 1 333 . 1 . 1 43 43 SER CB C 13 63.047 0.070 . 1 . . . . . 43 SER CB . 53479 1 334 . 1 . 1 43 43 SER N N 15 120.304 0.030 . 1 . . . . . 43 SER N . 53479 1 335 . 1 . 1 44 44 THR H H 1 8.161 0.004 . 1 . . . . . 44 THR H . 53479 1 336 . 1 . 1 44 44 THR HA H 1 4.039 0.010 . 1 . . . . . 44 THR HA . 53479 1 337 . 1 . 1 44 44 THR HB H 1 4.114 0.003 . 1 . . . . . 44 THR HB . 53479 1 338 . 1 . 1 44 44 THR HG21 H 1 1.094 0.004 . 1 . . . . . 44 THR QG2 . 53479 1 339 . 1 . 1 44 44 THR HG22 H 1 1.094 0.004 . 1 . . . . . 44 THR QG2 . 53479 1 340 . 1 . 1 44 44 THR HG23 H 1 1.094 0.004 . 1 . . . . . 44 THR QG2 . 53479 1 341 . 1 . 1 44 44 THR C C 13 175.782 0.012 . 1 . . . . . 44 THR C . 53479 1 342 . 1 . 1 44 44 THR CA C 13 65.048 0.047 . 1 . . . . . 44 THR CA . 53479 1 343 . 1 . 1 44 44 THR CB C 13 68.293 0.063 . 1 . . . . . 44 THR CB . 53479 1 344 . 1 . 1 44 44 THR CG2 C 13 21.707 0.003 . 1 . . . . . 44 THR CG2 . 53479 1 345 . 1 . 1 44 44 THR N N 15 117.862 0.029 . 1 . . . . . 44 THR N . 53479 1 346 . 1 . 1 45 45 ARG H H 1 7.133 0.002 . 1 . . . . . 45 ARG H . 53479 1 347 . 1 . 1 45 45 ARG HA H 1 4.179 0.004 . 1 . . . . . 45 ARG HA . 53479 1 348 . 1 . 1 45 45 ARG HB2 H 1 1.785 0.002 . 2 . . . . . 45 ARG HB2 . 53479 1 349 . 1 . 1 45 45 ARG HB3 H 1 1.119 0.003 . 2 . . . . . 45 ARG HB3 . 53479 1 350 . 1 . 1 45 45 ARG C C 13 175.231 0.006 . 1 . . . . . 45 ARG C . 53479 1 351 . 1 . 1 45 45 ARG CA C 13 55.396 0.030 . 1 . . . . . 45 ARG CA . 53479 1 352 . 1 . 1 45 45 ARG CB C 13 31.825 0.076 . 1 . . . . . 45 ARG CB . 53479 1 353 . 1 . 1 45 45 ARG N N 15 118.745 0.035 . 1 . . . . . 45 ARG N . 53479 1 354 . 1 . 1 46 46 ASN H H 1 7.863 0.006 . 1 . . . . . 46 ASN H . 53479 1 355 . 1 . 1 46 46 ASN HA H 1 3.991 0.002 . 1 . . . . . 46 ASN HA . 53479 1 356 . 1 . 1 46 46 ASN HB2 H 1 3.187 0.002 . 2 . . . . . 46 ASN HB2 . 53479 1 357 . 1 . 1 46 46 ASN HB3 H 1 2.550 0.001 . 2 . . . . . 46 ASN HB3 . 53479 1 358 . 1 . 1 46 46 ASN C C 13 173.609 0.004 . 1 . . . . . 46 ASN C . 53479 1 359 . 1 . 1 46 46 ASN CA C 13 53.835 0.064 . 1 . . . . . 46 ASN CA . 53479 1 360 . 1 . 1 46 46 ASN CB C 13 36.499 0.023 . 1 . . . . . 46 ASN CB . 53479 1 361 . 1 . 1 46 46 ASN N N 15 117.886 0.025 . 1 . . . . . 46 ASN N . 53479 1 362 . 1 . 1 47 47 VAL H H 1 6.898 0.005 . 1 . . . . . 47 VAL H . 53479 1 363 . 1 . 1 47 47 VAL HA H 1 4.593 0.003 . 1 . . . . . 47 VAL HA . 53479 1 364 . 1 . 1 47 47 VAL HB H 1 1.953 0.004 . 1 . . . . . 47 VAL HB . 53479 1 365 . 1 . 1 47 47 VAL HG11 H 1 0.608 0.004 . 2 . . . . . 47 VAL QG . 53479 1 366 . 1 . 1 47 47 VAL HG12 H 1 0.608 0.004 . 2 . . . . . 47 VAL QG . 53479 1 367 . 1 . 1 47 47 VAL HG13 H 1 0.608 0.004 . 2 . . . . . 47 VAL QG . 53479 1 368 . 1 . 1 47 47 VAL HG21 H 1 0.790 0.004 . 2 . . . . . 47 VAL QG . 53479 1 369 . 1 . 1 47 47 VAL HG22 H 1 0.790 0.004 . 2 . . . . . 47 VAL QG . 53479 1 370 . 1 . 1 47 47 VAL HG23 H 1 0.790 0.004 . 2 . . . . . 47 VAL QG . 53479 1 371 . 1 . 1 47 47 VAL C C 13 173.282 0.005 . 1 . . . . . 47 VAL C . 53479 1 372 . 1 . 1 47 47 VAL CA C 13 59.128 0.043 . 1 . . . . . 47 VAL CA . 53479 1 373 . 1 . 1 47 47 VAL CB C 13 36.224 0.066 . 1 . . . . . 47 VAL CB . 53479 1 374 . 1 . 1 47 47 VAL N N 15 110.503 0.045 . 1 . . . . . 47 VAL N . 53479 1 375 . 1 . 1 48 48 TYR H H 1 9.435 0.004 . 1 . . . . . 48 TYR H . 53479 1 376 . 1 . 1 48 48 TYR HA H 1 5.158 0.005 . 1 . . . . . 48 TYR HA . 53479 1 377 . 1 . 1 48 48 TYR HB2 H 1 2.684 0.003 . 2 . . . . . 48 TYR HB2 . 53479 1 378 . 1 . 1 48 48 TYR HB3 H 1 2.411 0.001 . 2 . . . . . 48 TYR HB3 . 53479 1 379 . 1 . 1 48 48 TYR C C 13 175.122 0.004 . 1 . . . . . 48 TYR C . 53479 1 380 . 1 . 1 48 48 TYR CA C 13 57.568 0.084 . 1 . . . . . 48 TYR CA . 53479 1 381 . 1 . 1 48 48 TYR CB C 13 40.872 0.057 . 1 . . . . . 48 TYR CB . 53479 1 382 . 1 . 1 48 48 TYR N N 15 122.632 0.027 . 1 . . . . . 48 TYR N . 53479 1 383 . 1 . 1 49 49 ARG H H 1 9.103 0.003 . 1 . . . . . 49 ARG H . 53479 1 384 . 1 . 1 49 49 ARG HA H 1 5.272 0.002 . 1 . . . . . 49 ARG HA . 53479 1 385 . 1 . 1 49 49 ARG HB2 H 1 1.646 0.010 . 2 . . . . . 49 ARG HB2 . 53479 1 386 . 1 . 1 49 49 ARG HB3 H 1 1.331 0.008 . 2 . . . . . 49 ARG HB3 . 53479 1 387 . 1 . 1 49 49 ARG C C 13 174.596 0.006 . 1 . . . . . 49 ARG C . 53479 1 388 . 1 . 1 49 49 ARG CA C 13 54.171 0.027 . 1 . . . . . 49 ARG CA . 53479 1 389 . 1 . 1 49 49 ARG CB C 13 35.023 0.037 . 1 . . . . . 49 ARG CB . 53479 1 390 . 1 . 1 49 49 ARG N N 15 118.764 0.032 . 1 . . . . . 49 ARG N . 53479 1 391 . 1 . 1 50 50 ILE H H 1 8.935 0.002 . 1 . . . . . 50 ILE H . 53479 1 392 . 1 . 1 50 50 ILE HA H 1 4.757 0.004 . 1 . . . . . 50 ILE HA . 53479 1 393 . 1 . 1 50 50 ILE HB H 1 1.373 0.004 . 1 . . . . . 50 ILE HB . 53479 1 394 . 1 . 1 50 50 ILE HG21 H 1 0.539 0.008 . 1 . . . . . 50 ILE QG2 . 53479 1 395 . 1 . 1 50 50 ILE HG22 H 1 0.539 0.008 . 1 . . . . . 50 ILE QG2 . 53479 1 396 . 1 . 1 50 50 ILE HG23 H 1 0.539 0.008 . 1 . . . . . 50 ILE QG2 . 53479 1 397 . 1 . 1 50 50 ILE C C 13 174.594 0.012 . 1 . . . . . 50 ILE C . 53479 1 398 . 1 . 1 50 50 ILE CA C 13 59.945 0.061 . 1 . . . . . 50 ILE CA . 53479 1 399 . 1 . 1 50 50 ILE CB C 13 39.836 0.044 . 1 . . . . . 50 ILE CB . 53479 1 400 . 1 . 1 50 50 ILE CG2 C 13 17.786 0.022 . 1 . . . . . 50 ILE CG2 . 53479 1 401 . 1 . 1 50 50 ILE N N 15 121.448 0.031 . 1 . . . . . 50 ILE N . 53479 1 402 . 1 . 1 51 51 ILE H H 1 8.951 0.004 . 1 . . . . . 51 ILE H . 53479 1 403 . 1 . 1 51 51 ILE HA H 1 4.877 0.002 . 1 . . . . . 51 ILE HA . 53479 1 404 . 1 . 1 51 51 ILE HB H 1 1.620 0.004 . 1 . . . . . 51 ILE HB . 53479 1 405 . 1 . 1 51 51 ILE HG12 H 1 0.384 0.008 . 1 . . . . . 51 ILE QG1 . 53479 1 406 . 1 . 1 51 51 ILE HG13 H 1 0.384 0.008 . 1 . . . . . 51 ILE QG1 . 53479 1 407 . 1 . 1 51 51 ILE HG21 H 1 0.712 0.002 . 1 . . . . . 51 ILE QG2 . 53479 1 408 . 1 . 1 51 51 ILE HG22 H 1 0.712 0.002 . 1 . . . . . 51 ILE QG2 . 53479 1 409 . 1 . 1 51 51 ILE HG23 H 1 0.712 0.002 . 1 . . . . . 51 ILE QG2 . 53479 1 410 . 1 . 1 51 51 ILE C C 13 175.634 0.011 . 1 . . . . . 51 ILE C . 53479 1 411 . 1 . 1 51 51 ILE CA C 13 58.541 0.068 . 1 . . . . . 51 ILE CA . 53479 1 412 . 1 . 1 51 51 ILE CB C 13 42.056 0.043 . 1 . . . . . 51 ILE CB . 53479 1 413 . 1 . 1 51 51 ILE CG1 C 13 12.350 0.054 . 1 . . . . . 51 ILE CG1 . 53479 1 414 . 1 . 1 51 51 ILE CG2 C 13 16.867 0.018 . 1 . . . . . 51 ILE CG2 . 53479 1 415 . 1 . 1 51 51 ILE N N 15 124.944 0.097 . 1 . . . . . 51 ILE N . 53479 1 416 . 1 . 1 52 52 SER H H 1 8.378 0.008 . 1 . . . . . 52 SER H . 53479 1 417 . 1 . 1 52 52 SER HA H 1 4.805 0.002 . 1 . . . . . 52 SER HA . 53479 1 418 . 1 . 1 52 52 SER HB2 H 1 3.503 0.007 . 2 . . . . . 52 SER HB2 . 53479 1 419 . 1 . 1 52 52 SER HB3 H 1 3.266 0.005 . 2 . . . . . 52 SER HB3 . 53479 1 420 . 1 . 1 52 52 SER C C 13 173.350 0.040 . 1 . . . . . 52 SER C . 53479 1 421 . 1 . 1 52 52 SER CA C 13 57.548 0.021 . 1 . . . . . 52 SER CA . 53479 1 422 . 1 . 1 52 52 SER CB C 13 66.131 0.048 . 1 . . . . . 52 SER CB . 53479 1 423 . 1 . 1 52 52 SER N N 15 121.381 0.085 . 1 . . . . . 52 SER N . 53479 1 424 . 1 . 1 53 53 LEU H H 1 8.960 0.004 . 1 . . . . . 53 LEU H . 53479 1 425 . 1 . 1 53 53 LEU HA H 1 5.022 0.007 . 1 . . . . . 53 LEU HA . 53479 1 426 . 1 . 1 53 53 LEU HB2 H 1 1.571 0.002 . 2 . . . . . 53 LEU HB2 . 53479 1 427 . 1 . 1 53 53 LEU HB3 H 1 1.410 0.004 . 2 . . . . . 53 LEU HB3 . 53479 1 428 . 1 . 1 53 53 LEU HG H 1 0.621 0.004 . 1 . . . . . 53 LEU HG . 53479 1 429 . 1 . 1 53 53 LEU C C 13 175.518 0.005 . 1 . . . . . 53 LEU C . 53479 1 430 . 1 . 1 53 53 LEU CA C 13 54.138 0.052 . 1 . . . . . 53 LEU CA . 53479 1 431 . 1 . 1 53 53 LEU CB C 13 44.480 0.034 . 1 . . . . . 53 LEU CB . 53479 1 432 . 1 . 1 53 53 LEU CG C 13 23.597 0.009 . 1 . . . . . 53 LEU CG . 53479 1 433 . 1 . 1 53 53 LEU N N 15 130.024 0.026 . 1 . . . . . 53 LEU N . 53479 1 434 . 1 . 1 54 54 ASP H H 1 8.714 0.004 . 1 . . . . . 54 ASP H . 53479 1 435 . 1 . 1 54 54 ASP HA H 1 4.802 0.001 . 1 . . . . . 54 ASP HA . 53479 1 436 . 1 . 1 54 54 ASP HB2 H 1 2.752 0.005 . 2 . . . . . 54 ASP HB2 . 53479 1 437 . 1 . 1 54 54 ASP HB3 H 1 2.342 0.009 . 2 . . . . . 54 ASP HB3 . 53479 1 438 . 1 . 1 54 54 ASP C C 13 176.927 0.013 . 1 . . . . . 54 ASP C . 53479 1 439 . 1 . 1 54 54 ASP CA C 13 52.551 0.034 . 1 . . . . . 54 ASP CA . 53479 1 440 . 1 . 1 54 54 ASP CB C 13 41.959 0.074 . 1 . . . . . 54 ASP CB . 53479 1 441 . 1 . 1 54 54 ASP N N 15 120.860 0.020 . 1 . . . . . 54 ASP N . 53479 1 442 . 1 . 1 55 55 GLY H H 1 8.587 0.007 . 1 . . . . . 55 GLY H . 53479 1 443 . 1 . 1 55 55 GLY HA2 H 1 4.031 0.002 . 2 . . . . . 55 GLY HA2 . 53479 1 444 . 1 . 1 55 55 GLY HA3 H 1 3.570 0.000 . 2 . . . . . 55 GLY HA3 . 53479 1 445 . 1 . 1 55 55 GLY C C 13 174.649 0.000 . 1 . . . . . 55 GLY C . 53479 1 446 . 1 . 1 55 55 GLY CA C 13 46.919 0.018 . 1 . . . . . 55 GLY CA . 53479 1 447 . 1 . 1 55 55 GLY N N 15 115.075 0.041 . 1 . . . . . 55 GLY N . 53479 1 448 . 1 . 1 56 56 SER C C 13 173.633 0.005 . 1 . . . . . 56 SER C . 53479 1 449 . 1 . 1 56 56 SER CA C 13 58.450 0.057 . 1 . . . . . 56 SER CA . 53479 1 450 . 1 . 1 56 56 SER CB C 13 63.702 0.022 . 1 . . . . . 56 SER CB . 53479 1 451 . 1 . 1 57 57 LYS H H 1 7.731 0.006 . 1 . . . . . 57 LYS H . 53479 1 452 . 1 . 1 57 57 LYS HA H 1 4.333 0.002 . 1 . . . . . 57 LYS HA . 53479 1 453 . 1 . 1 57 57 LYS HB2 H 1 1.851 0.003 . 2 . . . . . 57 LYS HB2 . 53479 1 454 . 1 . 1 57 57 LYS HB3 H 1 1.759 0.003 . 2 . . . . . 57 LYS HB3 . 53479 1 455 . 1 . 1 57 57 LYS HG2 H 1 1.339 0.005 . 2 . . . . . 57 LYS HG2 . 53479 1 456 . 1 . 1 57 57 LYS HG3 H 1 1.221 0.003 . 2 . . . . . 57 LYS HG3 . 53479 1 457 . 1 . 1 57 57 LYS HD2 H 1 1.616 0.008 . 2 . . . . . 57 LYS HD2 . 53479 1 458 . 1 . 1 57 57 LYS HD3 H 1 1.616 0.008 . 2 . . . . . 57 LYS HD3 . 53479 1 459 . 1 . 1 57 57 LYS HE2 H 1 2.910 0.004 . 2 . . . . . 57 LYS HE2 . 53479 1 460 . 1 . 1 57 57 LYS HE3 H 1 2.910 0.004 . 2 . . . . . 57 LYS HE3 . 53479 1 461 . 1 . 1 57 57 LYS C C 13 174.893 0.025 . 1 . . . . . 57 LYS C . 53479 1 462 . 1 . 1 57 57 LYS CA C 13 55.254 0.035 . 1 . . . . . 57 LYS CA . 53479 1 463 . 1 . 1 57 57 LYS CB C 13 34.082 0.058 . 1 . . . . . 57 LYS CB . 53479 1 464 . 1 . 1 57 57 LYS CG C 13 24.472 0.046 . 1 . . . . . 57 LYS CG . 53479 1 465 . 1 . 1 57 57 LYS CD C 13 29.130 0.009 . 1 . . . . . 57 LYS CD . 53479 1 466 . 1 . 1 57 57 LYS CE C 13 41.872 0.018 . 1 . . . . . 57 LYS CE . 53479 1 467 . 1 . 1 57 57 LYS N N 15 123.015 0.030 . 1 . . . . . 57 LYS N . 53479 1 468 . 1 . 1 58 58 ALA H H 1 8.696 0.005 . 1 . . . . . 58 ALA H . 53479 1 469 . 1 . 1 58 58 ALA HA H 1 4.675 0.011 . 1 . . . . . 58 ALA HA . 53479 1 470 . 1 . 1 58 58 ALA HB1 H 1 1.203 0.003 . 1 . . . . . 58 ALA HB# . 53479 1 471 . 1 . 1 58 58 ALA HB2 H 1 1.203 0.003 . 1 . . . . . 58 ALA HB# . 53479 1 472 . 1 . 1 58 58 ALA HB3 H 1 1.203 0.003 . 1 . . . . . 58 ALA HB# . 53479 1 473 . 1 . 1 58 58 ALA C C 13 177.271 0.004 . 1 . . . . . 58 ALA C . 53479 1 474 . 1 . 1 58 58 ALA CA C 13 52.068 0.032 . 1 . . . . . 58 ALA CA . 53479 1 475 . 1 . 1 58 58 ALA CB C 13 17.299 0.043 . 1 . . . . . 58 ALA CB . 53479 1 476 . 1 . 1 58 58 ALA N N 15 128.202 0.019 . 1 . . . . . 58 ALA N . 53479 1 477 . 1 . 1 59 59 ILE H H 1 8.557 0.003 . 1 . . . . . 59 ILE H . 53479 1 478 . 1 . 1 59 59 ILE HA H 1 4.212 0.002 . 1 . . . . . 59 ILE HA . 53479 1 479 . 1 . 1 59 59 ILE HB H 1 1.788 0.003 . 1 . . . . . 59 ILE HB . 53479 1 480 . 1 . 1 59 59 ILE C C 13 176.148 0.008 . 1 . . . . . 59 ILE C . 53479 1 481 . 1 . 1 59 59 ILE CA C 13 62.524 0.026 . 1 . . . . . 59 ILE CA . 53479 1 482 . 1 . 1 59 59 ILE CB C 13 38.587 0.021 . 1 . . . . . 59 ILE CB . 53479 1 483 . 1 . 1 59 59 ILE N N 15 122.189 0.026 . 1 . . . . . 59 ILE N . 53479 1 484 . 1 . 1 60 60 ILE H H 1 7.521 0.002 . 1 . . . . . 60 ILE H . 53479 1 485 . 1 . 1 60 60 ILE HA H 1 3.770 0.001 . 1 . . . . . 60 ILE HA . 53479 1 486 . 1 . 1 60 60 ILE HB H 1 1.149 0.002 . 1 . . . . . 60 ILE HB . 53479 1 487 . 1 . 1 60 60 ILE HG21 H 1 0.418 0.006 . 1 . . . . . 60 ILE QG2 . 53479 1 488 . 1 . 1 60 60 ILE HG22 H 1 0.418 0.006 . 1 . . . . . 60 ILE QG2 . 53479 1 489 . 1 . 1 60 60 ILE HG23 H 1 0.418 0.006 . 1 . . . . . 60 ILE QG2 . 53479 1 490 . 1 . 1 60 60 ILE C C 13 174.814 0.005 . 1 . . . . . 60 ILE C . 53479 1 491 . 1 . 1 60 60 ILE CA C 13 62.193 0.068 . 1 . . . . . 60 ILE CA . 53479 1 492 . 1 . 1 60 60 ILE CB C 13 42.207 0.029 . 1 . . . . . 60 ILE CB . 53479 1 493 . 1 . 1 60 60 ILE CG2 C 13 16.901 0.017 . 1 . . . . . 60 ILE CG2 . 53479 1 494 . 1 . 1 60 60 ILE N N 15 117.441 0.088 . 1 . . . . . 60 ILE N . 53479 1 495 . 1 . 1 61 61 ASN H H 1 7.994 0.008 . 1 . . . . . 61 ASN H . 53479 1 496 . 1 . 1 61 61 ASN HA H 1 5.110 0.002 . 1 . . . . . 61 ASN HA . 53479 1 497 . 1 . 1 61 61 ASN HB2 H 1 2.847 0.008 . 2 . . . . . 61 ASN HB2 . 53479 1 498 . 1 . 1 61 61 ASN HB3 H 1 2.460 0.005 . 2 . . . . . 61 ASN HB3 . 53479 1 499 . 1 . 1 61 61 ASN C C 13 174.566 0.008 . 1 . . . . . 61 ASN C . 53479 1 500 . 1 . 1 61 61 ASN CA C 13 53.162 0.065 . 1 . . . . . 61 ASN CA . 53479 1 501 . 1 . 1 61 61 ASN CB C 13 37.804 0.072 . 1 . . . . . 61 ASN CB . 53479 1 502 . 1 . 1 61 61 ASN N N 15 124.264 0.040 . 1 . . . . . 61 ASN N . 53479 1 503 . 1 . 1 62 62 SER H H 1 8.904 0.004 . 1 . . . . . 62 SER H . 53479 1 504 . 1 . 1 62 62 SER HA H 1 5.139 0.014 . 1 . . . . . 62 SER HA . 53479 1 505 . 1 . 1 62 62 SER HB2 H 1 3.894 0.003 . 2 . . . . . 62 SER HB2 . 53479 1 506 . 1 . 1 62 62 SER HB3 H 1 3.765 0.006 . 2 . . . . . 62 SER HB3 . 53479 1 507 . 1 . 1 62 62 SER C C 13 174.316 0.001 . 1 . . . . . 62 SER C . 53479 1 508 . 1 . 1 62 62 SER CA C 13 57.249 0.089 . 1 . . . . . 62 SER CA . 53479 1 509 . 1 . 1 62 62 SER CB C 13 66.139 0.031 . 1 . . . . . 62 SER CB . 53479 1 510 . 1 . 1 62 62 SER N N 15 118.709 0.021 . 1 . . . . . 62 SER N . 53479 1 511 . 1 . 1 63 63 THR H H 1 8.962 0.009 . 1 . . . . . 63 THR H . 53479 1 512 . 1 . 1 63 63 THR HA H 1 4.540 0.005 . 1 . . . . . 63 THR HA . 53479 1 513 . 1 . 1 63 63 THR HB H 1 4.035 0.002 . 1 . . . . . 63 THR HB . 53479 1 514 . 1 . 1 63 63 THR C C 13 173.959 0.038 . 1 . . . . . 63 THR C . 53479 1 515 . 1 . 1 63 63 THR CA C 13 63.046 0.071 . 1 . . . . . 63 THR CA . 53479 1 516 . 1 . 1 63 63 THR CB C 13 69.661 0.080 . 1 . . . . . 63 THR CB . 53479 1 517 . 1 . 1 63 63 THR N N 15 123.445 0.050 . 1 . . . . . 63 THR N . 53479 1 518 . 1 . 1 64 64 ILE H H 1 8.719 0.005 . 1 . . . . . 64 ILE H . 53479 1 519 . 1 . 1 64 64 ILE HA H 1 3.861 0.003 . 1 . . . . . 64 ILE HA . 53479 1 520 . 1 . 1 64 64 ILE HB H 1 1.850 0.006 . 1 . . . . . 64 ILE HB . 53479 1 521 . 1 . 1 64 64 ILE HG21 H 1 0.499 0.002 . 1 . . . . . 64 ILE QG2 . 53479 1 522 . 1 . 1 64 64 ILE HG22 H 1 0.499 0.002 . 1 . . . . . 64 ILE QG2 . 53479 1 523 . 1 . 1 64 64 ILE HG23 H 1 0.499 0.002 . 1 . . . . . 64 ILE QG2 . 53479 1 524 . 1 . 1 64 64 ILE C C 13 174.724 0.006 . 1 . . . . . 64 ILE C . 53479 1 525 . 1 . 1 64 64 ILE CA C 13 62.556 0.052 . 1 . . . . . 64 ILE CA . 53479 1 526 . 1 . 1 64 64 ILE CB C 13 36.130 0.030 . 1 . . . . . 64 ILE CB . 53479 1 527 . 1 . 1 64 64 ILE CG2 C 13 12.171 0.043 . 1 . . . . . 64 ILE CG2 . 53479 1 528 . 1 . 1 64 64 ILE N N 15 125.892 0.088 . 1 . . . . . 64 ILE N . 53479 1 529 . 1 . 1 65 65 THR H H 1 6.754 0.003 . 1 . . . . . 65 THR H . 53479 1 530 . 1 . 1 65 65 THR HA H 1 4.913 0.006 . 1 . . . . . 65 THR HA . 53479 1 531 . 1 . 1 65 65 THR HB H 1 3.903 0.000 . 1 . . . . . 65 THR HB . 53479 1 532 . 1 . 1 65 65 THR C C 13 172.964 0.000 . 1 . . . . . 65 THR C . 53479 1 533 . 1 . 1 65 65 THR CA C 13 58.821 0.086 . 1 . . . . . 65 THR CA . 53479 1 534 . 1 . 1 65 65 THR CB C 13 68.832 0.075 . 1 . . . . . 65 THR CB . 53479 1 535 . 1 . 1 65 65 THR N N 15 118.679 0.094 . 1 . . . . . 65 THR N . 53479 1 536 . 1 . 1 67 67 ASN C C 13 174.793 0.012 . 1 . . . . . 67 ASN C . 53479 1 537 . 1 . 1 67 67 ASN CA C 13 53.090 0.016 . 1 . . . . . 67 ASN CA . 53479 1 538 . 1 . 1 67 67 ASN CB C 13 39.338 0.055 . 1 . . . . . 67 ASN CB . 53479 1 539 . 1 . 1 68 68 ILE H H 1 7.360 0.003 . 1 . . . . . 68 ILE H . 53479 1 540 . 1 . 1 68 68 ILE HA H 1 4.706 0.000 . 1 . . . . . 68 ILE HA . 53479 1 541 . 1 . 1 68 68 ILE HB H 1 2.147 0.006 . 1 . . . . . 68 ILE HB . 53479 1 542 . 1 . 1 68 68 ILE HG21 H 1 1.037 0.002 . 1 . . . . . 68 ILE QG2 . 53479 1 543 . 1 . 1 68 68 ILE HG22 H 1 1.037 0.002 . 1 . . . . . 68 ILE QG2 . 53479 1 544 . 1 . 1 68 68 ILE HG23 H 1 1.037 0.002 . 1 . . . . . 68 ILE QG2 . 53479 1 545 . 1 . 1 68 68 ILE C C 13 175.029 0.015 . 1 . . . . . 68 ILE C . 53479 1 546 . 1 . 1 68 68 ILE CA C 13 61.345 0.063 . 1 . . . . . 68 ILE CA . 53479 1 547 . 1 . 1 68 68 ILE CB C 13 39.567 0.083 . 1 . . . . . 68 ILE CB . 53479 1 548 . 1 . 1 68 68 ILE CG2 C 13 17.793 0.016 . 1 . . . . . 68 ILE CG2 . 53479 1 549 . 1 . 1 68 68 ILE N N 15 121.169 0.093 . 1 . . . . . 68 ILE N . 53479 1 550 . 1 . 1 69 69 THR H H 1 8.726 0.006 . 1 . . . . . 69 THR H . 53479 1 551 . 1 . 1 69 69 THR HA H 1 4.666 0.008 . 1 . . . . . 69 THR HA . 53479 1 552 . 1 . 1 69 69 THR HB H 1 3.944 0.007 . 1 . . . . . 69 THR HB . 53479 1 553 . 1 . 1 69 69 THR HG21 H 1 1.106 0.000 . 1 . . . . . 69 THR QG2 . 53479 1 554 . 1 . 1 69 69 THR HG22 H 1 1.106 0.000 . 1 . . . . . 69 THR QG2 . 53479 1 555 . 1 . 1 69 69 THR HG23 H 1 1.106 0.000 . 1 . . . . . 69 THR QG2 . 53479 1 556 . 1 . 1 69 69 THR C C 13 172.142 0.007 . 1 . . . . . 69 THR C . 53479 1 557 . 1 . 1 69 69 THR CA C 13 61.494 0.067 . 1 . . . . . 69 THR CA . 53479 1 558 . 1 . 1 69 69 THR CB C 13 72.144 0.040 . 1 . . . . . 69 THR CB . 53479 1 559 . 1 . 1 69 69 THR N N 15 119.684 0.042 . 1 . . . . . 69 THR N . 53479 1 560 . 1 . 1 70 70 PHE H H 1 8.387 0.007 . 1 . . . . . 70 PHE H . 53479 1 561 . 1 . 1 70 70 PHE HA H 1 5.013 0.004 . 1 . . . . . 70 PHE HA . 53479 1 562 . 1 . 1 70 70 PHE HB2 H 1 2.284 0.013 . 2 . . . . . 70 PHE HB2 . 53479 1 563 . 1 . 1 70 70 PHE HB3 H 1 0.936 0.013 . 2 . . . . . 70 PHE HB3 . 53479 1 564 . 1 . 1 70 70 PHE C C 13 174.835 0.012 . 1 . . . . . 70 PHE C . 53479 1 565 . 1 . 1 70 70 PHE CA C 13 56.659 0.072 . 1 . . . . . 70 PHE CA . 53479 1 566 . 1 . 1 70 70 PHE CB C 13 39.068 0.019 . 1 . . . . . 70 PHE CB . 53479 1 567 . 1 . 1 70 70 PHE N N 15 128.266 0.034 . 1 . . . . . 70 PHE N . 53479 1 568 . 1 . 1 71 71 THR H H 1 8.535 0.005 . 1 . . . . . 71 THR H . 53479 1 569 . 1 . 1 71 71 THR HA H 1 4.323 0.001 . 1 . . . . . 71 THR HA . 53479 1 570 . 1 . 1 71 71 THR HB H 1 3.642 0.003 . 1 . . . . . 71 THR HB . 53479 1 571 . 1 . 1 71 71 THR HG21 H 1 1.007 0.004 . 1 . . . . . 71 THR QG2 . 53479 1 572 . 1 . 1 71 71 THR HG22 H 1 1.007 0.004 . 1 . . . . . 71 THR QG2 . 53479 1 573 . 1 . 1 71 71 THR HG23 H 1 1.007 0.004 . 1 . . . . . 71 THR QG2 . 53479 1 574 . 1 . 1 71 71 THR C C 13 172.871 0.001 . 1 . . . . . 71 THR C . 53479 1 575 . 1 . 1 71 71 THR CA C 13 60.718 0.031 . 1 . . . . . 71 THR CA . 53479 1 576 . 1 . 1 71 71 THR CB C 13 70.956 0.029 . 1 . . . . . 71 THR CB . 53479 1 577 . 1 . 1 71 71 THR CG2 C 13 21.478 0.002 . 1 . . . . . 71 THR CG2 . 53479 1 578 . 1 . 1 71 71 THR N N 15 123.822 0.034 . 1 . . . . . 71 THR N . 53479 1 579 . 1 . 1 72 72 LYS H H 1 8.738 0.004 . 1 . . . . . 72 LYS H . 53479 1 580 . 1 . 1 72 72 LYS HA H 1 4.466 0.002 . 1 . . . . . 72 LYS HA . 53479 1 581 . 1 . 1 72 72 LYS C C 13 175.986 0.002 . 1 . . . . . 72 LYS C . 53479 1 582 . 1 . 1 72 72 LYS CA C 13 56.519 0.071 . 1 . . . . . 72 LYS CA . 53479 1 583 . 1 . 1 72 72 LYS CB C 13 32.302 0.089 . 1 . . . . . 72 LYS CB . 53479 1 584 . 1 . 1 72 72 LYS N N 15 126.674 0.032 . 1 . . . . . 72 LYS N . 53479 1 585 . 1 . 1 73 73 THR H H 1 8.619 0.003 . 1 . . . . . 73 THR H . 53479 1 586 . 1 . 1 73 73 THR HA H 1 4.289 0.006 . 1 . . . . . 73 THR HA . 53479 1 587 . 1 . 1 73 73 THR HB H 1 4.154 0.008 . 1 . . . . . 73 THR HB . 53479 1 588 . 1 . 1 73 73 THR HG21 H 1 1.091 0.005 . 1 . . . . . 73 THR QG2 . 53479 1 589 . 1 . 1 73 73 THR HG22 H 1 1.091 0.005 . 1 . . . . . 73 THR QG2 . 53479 1 590 . 1 . 1 73 73 THR HG23 H 1 1.091 0.005 . 1 . . . . . 73 THR QG2 . 53479 1 591 . 1 . 1 73 73 THR C C 13 174.244 0.009 . 1 . . . . . 73 THR C . 53479 1 592 . 1 . 1 73 73 THR CA C 13 63.273 0.047 . 1 . . . . . 73 THR CA . 53479 1 593 . 1 . 1 73 73 THR CB C 13 69.221 0.037 . 1 . . . . . 73 THR CB . 53479 1 594 . 1 . 1 73 73 THR CG2 C 13 22.040 0.065 . 1 . . . . . 73 THR CG2 . 53479 1 595 . 1 . 1 73 73 THR N N 15 120.275 0.028 . 1 . . . . . 73 THR N . 53479 1 596 . 1 . 1 74 74 SER H H 1 8.443 0.002 . 1 . . . . . 74 SER H . 53479 1 597 . 1 . 1 74 74 SER HA H 1 4.518 0.004 . 1 . . . . . 74 SER HA . 53479 1 598 . 1 . 1 74 74 SER HB2 H 1 4.068 0.003 . 2 . . . . . 74 SER HB2 . 53479 1 599 . 1 . 1 74 74 SER HB3 H 1 3.917 0.002 . 2 . . . . . 74 SER HB3 . 53479 1 600 . 1 . 1 74 74 SER C C 13 173.668 0.000 . 1 . . . . . 74 SER C . 53479 1 601 . 1 . 1 74 74 SER CA C 13 57.288 0.081 . 1 . . . . . 74 SER CA . 53479 1 602 . 1 . 1 74 74 SER CB C 13 63.614 0.025 . 1 . . . . . 74 SER CB . 53479 1 603 . 1 . 1 74 74 SER N N 15 116.238 0.023 . 1 . . . . . 74 SER N . 53479 1 604 . 1 . 1 76 76 LYS CA C 13 55.543 0.015 . 1 . . . . . 76 LYS CA . 53479 1 605 . 1 . 1 76 76 LYS CB C 13 33.576 0.040 . 1 . . . . . 76 LYS CB . 53479 1 606 . 1 . 1 77 77 PHE H H 1 7.414 0.007 . 1 . . . . . 77 PHE H . 53479 1 607 . 1 . 1 77 77 PHE HA H 1 5.938 0.003 . 1 . . . . . 77 PHE HA . 53479 1 608 . 1 . 1 77 77 PHE HB2 H 1 2.816 0.001 . 2 . . . . . 77 PHE HB2 . 53479 1 609 . 1 . 1 77 77 PHE HB3 H 1 2.520 0.009 . 2 . . . . . 77 PHE HB3 . 53479 1 610 . 1 . 1 77 77 PHE C C 13 174.050 0.037 . 1 . . . . . 77 PHE C . 53479 1 611 . 1 . 1 77 77 PHE CA C 13 56.378 0.036 . 1 . . . . . 77 PHE CA . 53479 1 612 . 1 . 1 77 77 PHE CB C 13 44.084 0.042 . 1 . . . . . 77 PHE CB . 53479 1 613 . 1 . 1 77 77 PHE N N 15 123.878 0.021 . 1 . . . . . 77 PHE N . 53479 1 614 . 1 . 1 78 78 GLY H H 1 8.081 0.004 . 1 . . . . . 78 GLY H . 53479 1 615 . 1 . 1 78 78 GLY HA2 H 1 4.809 0.006 . 2 . . . . . 78 GLY HA2 . 53479 1 616 . 1 . 1 78 78 GLY HA3 H 1 4.800 0.008 . 2 . . . . . 78 GLY HA3 . 53479 1 617 . 1 . 1 78 78 GLY C C 13 169.715 0.000 . 1 . . . . . 78 GLY C . 53479 1 618 . 1 . 1 78 78 GLY CA C 13 45.292 0.042 . 1 . . . . . 78 GLY CA . 53479 1 619 . 1 . 1 78 78 GLY N N 15 112.194 0.019 . 1 . . . . . 78 GLY N . 53479 1 620 . 1 . 1 79 79 GLN H H 1 8.100 0.006 . 1 . . . . . 79 GLN H . 53479 1 621 . 1 . 1 79 79 GLN HA H 1 5.668 0.002 . 1 . . . . . 79 GLN HA . 53479 1 622 . 1 . 1 79 79 GLN HB2 H 1 2.015 0.010 . 2 . . . . . 79 GLN HB2 . 53479 1 623 . 1 . 1 79 79 GLN HB3 H 1 1.873 0.012 . 2 . . . . . 79 GLN HB3 . 53479 1 624 . 1 . 1 79 79 GLN C C 13 173.801 0.012 . 1 . . . . . 79 GLN C . 53479 1 625 . 1 . 1 79 79 GLN CA C 13 53.793 0.057 . 1 . . . . . 79 GLN CA . 53479 1 626 . 1 . 1 79 79 GLN CB C 13 34.888 0.050 . 1 . . . . . 79 GLN CB . 53479 1 627 . 1 . 1 79 79 GLN N N 15 114.149 0.038 . 1 . . . . . 79 GLN N . 53479 1 628 . 1 . 1 80 80 TRP H H 1 9.098 0.005 . 1 . . . . . 80 TRP H . 53479 1 629 . 1 . 1 80 80 TRP HA H 1 5.206 0.004 . 1 . . . . . 80 TRP HA . 53479 1 630 . 1 . 1 80 80 TRP HB2 H 1 3.467 0.002 . 2 . . . . . 80 TRP HB2 . 53479 1 631 . 1 . 1 80 80 TRP HB3 H 1 3.290 0.001 . 2 . . . . . 80 TRP HB3 . 53479 1 632 . 1 . 1 80 80 TRP C C 13 172.263 0.017 . 1 . . . . . 80 TRP C . 53479 1 633 . 1 . 1 80 80 TRP CA C 13 57.838 0.026 . 1 . . . . . 80 TRP CA . 53479 1 634 . 1 . 1 80 80 TRP CB C 13 33.695 0.040 . 1 . . . . . 80 TRP CB . 53479 1 635 . 1 . 1 80 80 TRP N N 15 121.202 0.076 . 1 . . . . . 80 TRP N . 53479 1 636 . 1 . 1 81 81 ALA H H 1 8.602 0.003 . 1 . . . . . 81 ALA H . 53479 1 637 . 1 . 1 81 81 ALA HA H 1 4.850 0.004 . 1 . . . . . 81 ALA HA . 53479 1 638 . 1 . 1 81 81 ALA HB1 H 1 1.412 0.003 . 1 . . . . . 81 ALA HB# . 53479 1 639 . 1 . 1 81 81 ALA HB2 H 1 1.412 0.003 . 1 . . . . . 81 ALA HB# . 53479 1 640 . 1 . 1 81 81 ALA HB3 H 1 1.412 0.003 . 1 . . . . . 81 ALA HB# . 53479 1 641 . 1 . 1 81 81 ALA C C 13 176.462 0.004 . 1 . . . . . 81 ALA C . 53479 1 642 . 1 . 1 81 81 ALA CA C 13 51.069 0.052 . 1 . . . . . 81 ALA CA . 53479 1 643 . 1 . 1 81 81 ALA CB C 13 20.536 0.006 . 1 . . . . . 81 ALA CB . 53479 1 644 . 1 . 1 81 81 ALA N N 15 124.284 0.026 . 1 . . . . . 81 ALA N . 53479 1 645 . 1 . 1 82 82 ASP H H 1 8.442 0.005 . 1 . . . . . 82 ASP H . 53479 1 646 . 1 . 1 82 82 ASP HA H 1 5.108 0.002 . 1 . . . . . 82 ASP HA . 53479 1 647 . 1 . 1 82 82 ASP HB2 H 1 3.057 0.009 . 2 . . . . . 82 ASP HB2 . 53479 1 648 . 1 . 1 82 82 ASP HB3 H 1 2.577 0.006 . 2 . . . . . 82 ASP HB3 . 53479 1 649 . 1 . 1 82 82 ASP C C 13 176.768 0.000 . 1 . . . . . 82 ASP C . 53479 1 650 . 1 . 1 82 82 ASP CA C 13 52.575 0.096 . 1 . . . . . 82 ASP CA . 53479 1 651 . 1 . 1 82 82 ASP CB C 13 43.817 0.042 . 1 . . . . . 82 ASP CB . 53479 1 652 . 1 . 1 82 82 ASP N N 15 122.194 0.020 . 1 . . . . . 82 ASP N . 53479 1 653 . 1 . 1 83 83 SER C C 13 176.225 0.000 . 1 . . . . . 83 SER C . 53479 1 654 . 1 . 1 83 83 SER CA C 13 60.738 0.015 . 1 . . . . . 83 SER CA . 53479 1 655 . 1 . 1 83 83 SER CB C 13 63.009 0.025 . 1 . . . . . 83 SER CB . 53479 1 656 . 1 . 1 84 84 ARG H H 1 8.355 0.002 . 1 . . . . . 84 ARG H . 53479 1 657 . 1 . 1 84 84 ARG HA H 1 3.576 0.000 . 1 . . . . . 84 ARG HA . 53479 1 658 . 1 . 1 84 84 ARG HB2 H 1 1.637 0.002 . 2 . . . . . 84 ARG HB2 . 53479 1 659 . 1 . 1 84 84 ARG HB3 H 1 1.502 0.000 . 2 . . . . . 84 ARG HB3 . 53479 1 660 . 1 . 1 84 84 ARG C C 13 177.422 0.020 . 1 . . . . . 84 ARG C . 53479 1 661 . 1 . 1 84 84 ARG CA C 13 58.136 0.053 . 1 . . . . . 84 ARG CA . 53479 1 662 . 1 . 1 84 84 ARG CB C 13 29.862 0.077 . 1 . . . . . 84 ARG CB . 53479 1 663 . 1 . 1 84 84 ARG N N 15 123.202 0.084 . 1 . . . . . 84 ARG N . 53479 1 664 . 1 . 1 85 85 ALA H H 1 7.922 0.004 . 1 . . . . . 85 ALA H . 53479 1 665 . 1 . 1 85 85 ALA HA H 1 4.310 0.003 . 1 . . . . . 85 ALA HA . 53479 1 666 . 1 . 1 85 85 ALA HB1 H 1 1.379 0.003 . 1 . . . . . 85 ALA HB# . 53479 1 667 . 1 . 1 85 85 ALA HB2 H 1 1.379 0.003 . 1 . . . . . 85 ALA HB# . 53479 1 668 . 1 . 1 85 85 ALA HB3 H 1 1.379 0.003 . 1 . . . . . 85 ALA HB# . 53479 1 669 . 1 . 1 85 85 ALA C C 13 176.956 0.003 . 1 . . . . . 85 ALA C . 53479 1 670 . 1 . 1 85 85 ALA CA C 13 51.706 0.020 . 1 . . . . . 85 ALA CA . 53479 1 671 . 1 . 1 85 85 ALA CB C 13 19.603 0.006 . 1 . . . . . 85 ALA CB . 53479 1 672 . 1 . 1 85 85 ALA N N 15 120.503 0.029 . 1 . . . . . 85 ALA N . 53479 1 673 . 1 . 1 86 86 ASN H H 1 7.994 0.004 . 1 . . . . . 86 ASN H . 53479 1 674 . 1 . 1 86 86 ASN HB2 H 1 3.079 0.008 . 2 . . . . . 86 ASN HB2 . 53479 1 675 . 1 . 1 86 86 ASN HB3 H 1 2.544 0.010 . 2 . . . . . 86 ASN HB3 . 53479 1 676 . 1 . 1 86 86 ASN C C 13 173.828 0.010 . 1 . . . . . 86 ASN C . 53479 1 677 . 1 . 1 86 86 ASN CA C 13 53.606 0.036 . 1 . . . . . 86 ASN CA . 53479 1 678 . 1 . 1 86 86 ASN CB C 13 37.192 0.095 . 1 . . . . . 86 ASN CB . 53479 1 679 . 1 . 1 86 86 ASN N N 15 116.211 0.085 . 1 . . . . . 86 ASN N . 53479 1 680 . 1 . 1 87 87 THR H H 1 7.584 0.004 . 1 . . . . . 87 THR H . 53479 1 681 . 1 . 1 87 87 THR HA H 1 4.404 0.010 . 1 . . . . . 87 THR HA . 53479 1 682 . 1 . 1 87 87 THR HB H 1 3.669 0.009 . 1 . . . . . 87 THR HB . 53479 1 683 . 1 . 1 87 87 THR HG21 H 1 0.435 0.007 . 1 . . . . . 87 THR QG2 . 53479 1 684 . 1 . 1 87 87 THR HG22 H 1 0.435 0.007 . 1 . . . . . 87 THR QG2 . 53479 1 685 . 1 . 1 87 87 THR HG23 H 1 0.435 0.007 . 1 . . . . . 87 THR QG2 . 53479 1 686 . 1 . 1 87 87 THR C C 13 172.303 0.022 . 1 . . . . . 87 THR C . 53479 1 687 . 1 . 1 87 87 THR CA C 13 60.287 0.049 . 1 . . . . . 87 THR CA . 53479 1 688 . 1 . 1 87 87 THR CB C 13 70.374 0.032 . 1 . . . . . 87 THR CB . 53479 1 689 . 1 . 1 87 87 THR CG2 C 13 19.047 0.036 . 1 . . . . . 87 THR CG2 . 53479 1 690 . 1 . 1 87 87 THR N N 15 110.573 0.086 . 1 . . . . . 87 THR N . 53479 1 691 . 1 . 1 88 88 VAL H H 1 7.865 0.007 . 1 . . . . . 88 VAL H . 53479 1 692 . 1 . 1 88 88 VAL HA H 1 4.468 0.000 . 1 . . . . . 88 VAL HA . 53479 1 693 . 1 . 1 88 88 VAL HB H 1 1.633 0.010 . 1 . . . . . 88 VAL HB . 53479 1 694 . 1 . 1 88 88 VAL HG11 H 1 0.799 0.009 . 2 . . . . . 88 VAL QG1 . 53479 1 695 . 1 . 1 88 88 VAL HG12 H 1 0.799 0.009 . 2 . . . . . 88 VAL QG1 . 53479 1 696 . 1 . 1 88 88 VAL HG13 H 1 0.799 0.009 . 2 . . . . . 88 VAL QG1 . 53479 1 697 . 1 . 1 88 88 VAL HG21 H 1 0.736 0.002 . 2 . . . . . 88 VAL QG2 . 53479 1 698 . 1 . 1 88 88 VAL HG22 H 1 0.736 0.002 . 2 . . . . . 88 VAL QG2 . 53479 1 699 . 1 . 1 88 88 VAL HG23 H 1 0.736 0.002 . 2 . . . . . 88 VAL QG2 . 53479 1 700 . 1 . 1 88 88 VAL C C 13 174.494 0.007 . 1 . . . . . 88 VAL C . 53479 1 701 . 1 . 1 88 88 VAL CA C 13 61.387 0.034 . 1 . . . . . 88 VAL CA . 53479 1 702 . 1 . 1 88 88 VAL CB C 13 34.130 0.025 . 1 . . . . . 88 VAL CB . 53479 1 703 . 1 . 1 88 88 VAL CG1 C 13 21.417 0.010 . 2 . . . . . 88 VAL CG1 . 53479 1 704 . 1 . 1 88 88 VAL CG2 C 13 20.983 0.013 . 2 . . . . . 88 VAL CG2 . 53479 1 705 . 1 . 1 88 88 VAL N N 15 124.677 0.094 . 1 . . . . . 88 VAL N . 53479 1 706 . 1 . 1 89 89 TYR H H 1 8.485 0.006 . 1 . . . . . 89 TYR H . 53479 1 707 . 1 . 1 89 89 TYR HA H 1 5.021 0.007 . 1 . . . . . 89 TYR HA . 53479 1 708 . 1 . 1 89 89 TYR C C 13 174.310 0.000 . 1 . . . . . 89 TYR C . 53479 1 709 . 1 . 1 89 89 TYR CA C 13 57.302 0.053 . 1 . . . . . 89 TYR CA . 53479 1 710 . 1 . 1 89 89 TYR CB C 13 40.425 0.095 . 1 . . . . . 89 TYR CB . 53479 1 711 . 1 . 1 89 89 TYR N N 15 124.782 0.035 . 1 . . . . . 89 TYR N . 53479 1 712 . 1 . 1 90 90 GLY H H 1 8.710 0.005 . 1 . . . . . 90 GLY H . 53479 1 713 . 1 . 1 90 90 GLY HA2 H 1 2.410 0.019 . 2 . . . . . 90 GLY HA2 . 53479 1 714 . 1 . 1 90 90 GLY HA3 H 1 2.369 0.019 . 2 . . . . . 90 GLY HA3 . 53479 1 715 . 1 . 1 90 90 GLY C C 13 170.971 0.000 . 1 . . . . . 90 GLY C . 53479 1 716 . 1 . 1 90 90 GLY CA C 13 44.207 0.042 . 1 . . . . . 90 GLY CA . 53479 1 717 . 1 . 1 90 90 GLY N N 15 108.673 0.039 . 1 . . . . . 90 GLY N . 53479 1 718 . 1 . 1 91 91 LEU H H 1 8.302 0.005 . 1 . . . . . 91 LEU H . 53479 1 719 . 1 . 1 91 91 LEU HA H 1 5.049 0.005 . 1 . . . . . 91 LEU HA . 53479 1 720 . 1 . 1 91 91 LEU HB2 H 1 1.221 0.012 . 2 . . . . . 91 LEU HB2 . 53479 1 721 . 1 . 1 91 91 LEU HB3 H 1 0.227 0.004 . 2 . . . . . 91 LEU HB3 . 53479 1 722 . 1 . 1 91 91 LEU C C 13 173.599 0.009 . 1 . . . . . 91 LEU C . 53479 1 723 . 1 . 1 91 91 LEU CA C 13 52.476 0.017 . 1 . . . . . 91 LEU CA . 53479 1 724 . 1 . 1 91 91 LEU CB C 13 45.821 0.037 . 1 . . . . . 91 LEU CB . 53479 1 725 . 1 . 1 91 91 LEU N N 15 122.748 0.028 . 1 . . . . . 91 LEU N . 53479 1 726 . 1 . 1 92 92 GLY H H 1 9.066 0.006 . 1 . . . . . 92 GLY H . 53479 1 727 . 1 . 1 92 92 GLY HA2 H 1 4.910 0.005 . 2 . . . . . 92 GLY HA2 . 53479 1 728 . 1 . 1 92 92 GLY HA3 H 1 4.910 0.005 . 2 . . . . . 92 GLY HA3 . 53479 1 729 . 1 . 1 92 92 GLY C C 13 174.160 0.006 . 1 . . . . . 92 GLY C . 53479 1 730 . 1 . 1 92 92 GLY CA C 13 44.811 0.060 . 1 . . . . . 92 GLY CA . 53479 1 731 . 1 . 1 92 92 GLY N N 15 106.527 0.042 . 1 . . . . . 92 GLY N . 53479 1 732 . 1 . 1 93 93 PHE H H 1 9.188 0.005 . 1 . . . . . 93 PHE H . 53479 1 733 . 1 . 1 93 93 PHE HA H 1 4.739 0.010 . 1 . . . . . 93 PHE HA . 53479 1 734 . 1 . 1 93 93 PHE HB2 H 1 2.845 0.010 . 2 . . . . . 93 PHE HB2 . 53479 1 735 . 1 . 1 93 93 PHE HB3 H 1 2.777 0.007 . 2 . . . . . 93 PHE HB3 . 53479 1 736 . 1 . 1 93 93 PHE C C 13 176.132 0.000 . 1 . . . . . 93 PHE C . 53479 1 737 . 1 . 1 93 93 PHE CA C 13 57.892 0.078 . 1 . . . . . 93 PHE CA . 53479 1 738 . 1 . 1 93 93 PHE CB C 13 42.470 0.052 . 1 . . . . . 93 PHE CB . 53479 1 739 . 1 . 1 93 93 PHE N N 15 124.292 0.032 . 1 . . . . . 93 PHE N . 53479 1 740 . 1 . 1 94 94 SER CA C 13 60.133 0.035 . 1 . . . . . 94 SER CA . 53479 1 741 . 1 . 1 94 94 SER CB C 13 63.409 0.000 . 1 . . . . . 94 SER CB . 53479 1 742 . 1 . 1 95 95 SER H H 1 7.483 0.005 . 1 . . . . . 95 SER H . 53479 1 743 . 1 . 1 95 95 SER HA H 1 4.659 0.004 . 1 . . . . . 95 SER HA . 53479 1 744 . 1 . 1 95 95 SER HB2 H 1 4.057 0.003 . 2 . . . . . 95 SER HB2 . 53479 1 745 . 1 . 1 95 95 SER HB3 H 1 3.778 0.000 . 2 . . . . . 95 SER HB3 . 53479 1 746 . 1 . 1 95 95 SER C C 13 173.936 0.000 . 1 . . . . . 95 SER C . 53479 1 747 . 1 . 1 95 95 SER CA C 13 56.721 0.034 . 1 . . . . . 95 SER CA . 53479 1 748 . 1 . 1 95 95 SER CB C 13 66.332 0.037 . 1 . . . . . 95 SER CB . 53479 1 749 . 1 . 1 95 95 SER N N 15 112.274 0.000 . 1 . . . . . 95 SER N . 53479 1 750 . 1 . 1 97 97 HIS C C 13 177.700 0.004 . 1 . . . . . 97 HIS C . 53479 1 751 . 1 . 1 97 97 HIS CA C 13 59.223 0.020 . 1 . . . . . 97 HIS CA . 53479 1 752 . 1 . 1 97 97 HIS CB C 13 30.078 0.034 . 1 . . . . . 97 HIS CB . 53479 1 753 . 1 . 1 98 98 HIS H H 1 7.573 0.004 . 1 . . . . . 98 HIS H . 53479 1 754 . 1 . 1 98 98 HIS HA H 1 4.307 0.006 . 1 . . . . . 98 HIS HA . 53479 1 755 . 1 . 1 98 98 HIS HB2 H 1 3.403 0.003 . 2 . . . . . 98 HIS HB2 . 53479 1 756 . 1 . 1 98 98 HIS HB3 H 1 3.218 0.000 . 2 . . . . . 98 HIS HB3 . 53479 1 757 . 1 . 1 98 98 HIS C C 13 178.594 0.010 . 1 . . . . . 98 HIS C . 53479 1 758 . 1 . 1 98 98 HIS CA C 13 59.563 0.034 . 1 . . . . . 98 HIS CA . 53479 1 759 . 1 . 1 98 98 HIS CB C 13 31.906 0.017 . 1 . . . . . 98 HIS CB . 53479 1 760 . 1 . 1 98 98 HIS N N 15 118.043 0.013 . 1 . . . . . 98 HIS N . 53479 1 761 . 1 . 1 99 99 LEU H H 1 7.069 0.004 . 1 . . . . . 99 LEU H . 53479 1 762 . 1 . 1 99 99 LEU HA H 1 2.523 0.001 . 1 . . . . . 99 LEU HA . 53479 1 763 . 1 . 1 99 99 LEU HB2 H 1 1.926 0.009 . 2 . . . . . 99 LEU HB2 . 53479 1 764 . 1 . 1 99 99 LEU HB3 H 1 1.094 0.003 . 2 . . . . . 99 LEU HB3 . 53479 1 765 . 1 . 1 99 99 LEU C C 13 177.850 0.011 . 1 . . . . . 99 LEU C . 53479 1 766 . 1 . 1 99 99 LEU CA C 13 58.331 0.044 . 1 . . . . . 99 LEU CA . 53479 1 767 . 1 . 1 99 99 LEU CB C 13 40.461 0.019 . 1 . . . . . 99 LEU CB . 53479 1 768 . 1 . 1 99 99 LEU N N 15 122.047 0.092 . 1 . . . . . 99 LEU N . 53479 1 769 . 1 . 1 100 100 SER H H 1 8.422 0.002 . 1 . . . . . 100 SER H . 53479 1 770 . 1 . 1 100 100 SER HA H 1 3.893 0.014 . 1 . . . . . 100 SER HA . 53479 1 771 . 1 . 1 100 100 SER C C 13 177.042 0.000 . 1 . . . . . 100 SER C . 53479 1 772 . 1 . 1 100 100 SER CA C 13 62.157 0.051 . 1 . . . . . 100 SER CA . 53479 1 773 . 1 . 1 100 100 SER N N 15 114.902 0.024 . 1 . . . . . 100 SER N . 53479 1 774 . 1 . 1 101 101 LYS H H 1 7.988 0.004 . 1 . . . . . 101 LYS H . 53479 1 775 . 1 . 1 101 101 LYS HA H 1 3.911 0.005 . 1 . . . . . 101 LYS HA . 53479 1 776 . 1 . 1 101 101 LYS HB2 H 1 1.803 0.014 . 2 . . . . . 101 LYS HB2 . 53479 1 777 . 1 . 1 101 101 LYS HB3 H 1 1.761 0.001 . 2 . . . . . 101 LYS HB3 . 53479 1 778 . 1 . 1 101 101 LYS C C 13 178.198 0.003 . 1 . . . . . 101 LYS C . 53479 1 779 . 1 . 1 101 101 LYS CA C 13 57.772 0.073 . 1 . . . . . 101 LYS CA . 53479 1 780 . 1 . 1 101 101 LYS CB C 13 31.279 0.062 . 1 . . . . . 101 LYS CB . 53479 1 781 . 1 . 1 101 101 LYS N N 15 120.855 0.053 . 1 . . . . . 101 LYS N . 53479 1 782 . 1 . 1 102 102 PHE H H 1 7.764 0.003 . 1 . . . . . 102 PHE H . 53479 1 783 . 1 . 1 102 102 PHE HA H 1 3.713 0.005 . 1 . . . . . 102 PHE HA . 53479 1 784 . 1 . 1 102 102 PHE HB2 H 1 3.099 0.003 . 2 . . . . . 102 PHE HB2 . 53479 1 785 . 1 . 1 102 102 PHE HB3 H 1 2.885 0.001 . 2 . . . . . 102 PHE HB3 . 53479 1 786 . 1 . 1 102 102 PHE C C 13 177.720 0.009 . 1 . . . . . 102 PHE C . 53479 1 787 . 1 . 1 102 102 PHE CA C 13 62.886 0.074 . 1 . . . . . 102 PHE CA . 53479 1 788 . 1 . 1 102 102 PHE CB C 13 40.018 0.062 . 1 . . . . . 102 PHE CB . 53479 1 789 . 1 . 1 102 102 PHE N N 15 119.886 0.024 . 1 . . . . . 102 PHE N . 53479 1 790 . 1 . 1 103 103 ALA H H 1 8.556 0.005 . 1 . . . . . 103 ALA H . 53479 1 791 . 1 . 1 103 103 ALA HA H 1 3.433 0.002 . 1 . . . . . 103 ALA HA . 53479 1 792 . 1 . 1 103 103 ALA HB1 H 1 1.461 0.008 . 1 . . . . . 103 ALA HB# . 53479 1 793 . 1 . 1 103 103 ALA HB2 H 1 1.461 0.008 . 1 . . . . . 103 ALA HB# . 53479 1 794 . 1 . 1 103 103 ALA HB3 H 1 1.461 0.008 . 1 . . . . . 103 ALA HB# . 53479 1 795 . 1 . 1 103 103 ALA C C 13 179.414 0.028 . 1 . . . . . 103 ALA C . 53479 1 796 . 1 . 1 103 103 ALA CA C 13 54.542 0.054 . 1 . . . . . 103 ALA CA . 53479 1 797 . 1 . 1 103 103 ALA CB C 13 18.438 0.045 . 1 . . . . . 103 ALA CB . 53479 1 798 . 1 . 1 103 103 ALA N N 15 121.812 0.076 . 1 . . . . . 103 ALA N . 53479 1 799 . 1 . 1 104 104 GLU H H 1 8.025 0.003 . 1 . . . . . 104 GLU H . 53479 1 800 . 1 . 1 104 104 GLU HA H 1 3.784 0.002 . 1 . . . . . 104 GLU HA . 53479 1 801 . 1 . 1 104 104 GLU HB2 H 1 2.003 0.002 . 2 . . . . . 104 GLU HB2 . 53479 1 802 . 1 . 1 104 104 GLU HB3 H 1 1.839 0.010 . 2 . . . . . 104 GLU HB3 . 53479 1 803 . 1 . 1 104 104 GLU C C 13 179.486 0.005 . 1 . . . . . 104 GLU C . 53479 1 804 . 1 . 1 104 104 GLU CA C 13 59.004 0.028 . 1 . . . . . 104 GLU CA . 53479 1 805 . 1 . 1 104 104 GLU CB C 13 29.709 0.052 . 1 . . . . . 104 GLU CB . 53479 1 806 . 1 . 1 104 104 GLU N N 15 119.923 0.083 . 1 . . . . . 104 GLU N . 53479 1 807 . 1 . 1 105 105 LYS H H 1 7.123 0.003 . 1 . . . . . 105 LYS H . 53479 1 808 . 1 . 1 105 105 LYS HA H 1 3.086 0.003 . 1 . . . . . 105 LYS HA . 53479 1 809 . 1 . 1 105 105 LYS HB2 H 1 1.449 0.031 . 2 . . . . . 105 LYS HB2 . 53479 1 810 . 1 . 1 105 105 LYS HB3 H 1 1.306 0.011 . 2 . . . . . 105 LYS HB3 . 53479 1 811 . 1 . 1 105 105 LYS C C 13 175.537 0.012 . 1 . . . . . 105 LYS C . 53479 1 812 . 1 . 1 105 105 LYS CA C 13 56.236 0.031 . 1 . . . . . 105 LYS CA . 53479 1 813 . 1 . 1 105 105 LYS CB C 13 32.066 0.005 . 1 . . . . . 105 LYS CB . 53479 1 814 . 1 . 1 105 105 LYS N N 15 119.030 0.056 . 1 . . . . . 105 LYS N . 53479 1 815 . 1 . 1 106 106 PHE H H 1 7.441 0.004 . 1 . . . . . 106 PHE H . 53479 1 816 . 1 . 1 106 106 PHE HA H 1 3.296 0.002 . 1 . . . . . 106 PHE HA . 53479 1 817 . 1 . 1 106 106 PHE HB2 H 1 2.865 0.000 . 2 . . . . . 106 PHE HB2 . 53479 1 818 . 1 . 1 106 106 PHE HB3 H 1 2.470 0.000 . 2 . . . . . 106 PHE HB3 . 53479 1 819 . 1 . 1 106 106 PHE C C 13 177.512 0.019 . 1 . . . . . 106 PHE C . 53479 1 820 . 1 . 1 106 106 PHE CA C 13 61.605 0.027 . 1 . . . . . 106 PHE CA . 53479 1 821 . 1 . 1 106 106 PHE CB C 13 38.571 0.037 . 1 . . . . . 106 PHE CB . 53479 1 822 . 1 . 1 106 106 PHE N N 15 120.443 0.047 . 1 . . . . . 106 PHE N . 53479 1 823 . 1 . 1 107 107 GLN H H 1 7.500 0.004 . 1 . . . . . 107 GLN H . 53479 1 824 . 1 . 1 107 107 GLN HA H 1 3.856 0.002 . 1 . . . . . 107 GLN HA . 53479 1 825 . 1 . 1 107 107 GLN HB2 H 1 2.127 0.008 . 2 . . . . . 107 GLN HB2 . 53479 1 826 . 1 . 1 107 107 GLN HB3 H 1 1.960 0.004 . 2 . . . . . 107 GLN HB3 . 53479 1 827 . 1 . 1 107 107 GLN C C 13 177.988 0.011 . 1 . . . . . 107 GLN C . 53479 1 828 . 1 . 1 107 107 GLN CA C 13 58.195 0.057 . 1 . . . . . 107 GLN CA . 53479 1 829 . 1 . 1 107 107 GLN CB C 13 27.943 0.062 . 1 . . . . . 107 GLN CB . 53479 1 830 . 1 . 1 107 107 GLN N N 15 115.092 0.026 . 1 . . . . . 107 GLN N . 53479 1 831 . 1 . 1 108 108 GLU H H 1 7.475 0.002 . 1 . . . . . 108 GLU H . 53479 1 832 . 1 . 1 108 108 GLU HA H 1 3.627 0.001 . 1 . . . . . 108 GLU HA . 53479 1 833 . 1 . 1 108 108 GLU HB2 H 1 1.667 0.000 . 2 . . . . . 108 GLU HB2 . 53479 1 834 . 1 . 1 108 108 GLU HB3 H 1 1.535 0.002 . 2 . . . . . 108 GLU HB3 . 53479 1 835 . 1 . 1 108 108 GLU C C 13 179.793 0.003 . 1 . . . . . 108 GLU C . 53479 1 836 . 1 . 1 108 108 GLU CA C 13 58.979 0.019 . 1 . . . . . 108 GLU CA . 53479 1 837 . 1 . 1 108 108 GLU CB C 13 28.995 0.038 . 1 . . . . . 108 GLU CB . 53479 1 838 . 1 . 1 108 108 GLU N N 15 120.745 0.089 . 1 . . . . . 108 GLU N . 53479 1 839 . 1 . 1 109 109 PHE H H 1 7.848 0.005 . 1 . . . . . 109 PHE H . 53479 1 840 . 1 . 1 109 109 PHE HA H 1 4.029 0.004 . 1 . . . . . 109 PHE HA . 53479 1 841 . 1 . 1 109 109 PHE HB2 H 1 2.320 0.002 . 2 . . . . . 109 PHE HB2 . 53479 1 842 . 1 . 1 109 109 PHE HB3 H 1 2.222 0.003 . 2 . . . . . 109 PHE HB3 . 53479 1 843 . 1 . 1 109 109 PHE C C 13 177.486 0.023 . 1 . . . . . 109 PHE C . 53479 1 844 . 1 . 1 109 109 PHE CA C 13 57.800 0.066 . 1 . . . . . 109 PHE CA . 53479 1 845 . 1 . 1 109 109 PHE CB C 13 36.410 0.089 . 1 . . . . . 109 PHE CB . 53479 1 846 . 1 . 1 109 109 PHE N N 15 119.750 0.096 . 1 . . . . . 109 PHE N . 53479 1 847 . 1 . 1 110 110 LYS H H 1 8.352 0.004 . 1 . . . . . 110 LYS H . 53479 1 848 . 1 . 1 110 110 LYS HA H 1 3.576 0.003 . 1 . . . . . 110 LYS HA . 53479 1 849 . 1 . 1 110 110 LYS HB2 H 1 1.993 0.001 . 2 . . . . . 110 LYS HB2 . 53479 1 850 . 1 . 1 110 110 LYS HB3 H 1 1.710 0.001 . 2 . . . . . 110 LYS HB3 . 53479 1 851 . 1 . 1 110 110 LYS C C 13 178.747 0.019 . 1 . . . . . 110 LYS C . 53479 1 852 . 1 . 1 110 110 LYS CA C 13 60.137 0.042 . 1 . . . . . 110 LYS CA . 53479 1 853 . 1 . 1 110 110 LYS CB C 13 32.382 0.020 . 1 . . . . . 110 LYS CB . 53479 1 854 . 1 . 1 110 110 LYS N N 15 123.168 0.073 . 1 . . . . . 110 LYS N . 53479 1 855 . 1 . 1 111 111 GLU H H 1 7.778 0.003 . 1 . . . . . 111 GLU H . 53479 1 856 . 1 . 1 111 111 GLU HA H 1 4.220 0.002 . 1 . . . . . 111 GLU HA . 53479 1 857 . 1 . 1 111 111 GLU HB2 H 1 1.984 0.019 . 2 . . . . . 111 GLU HB2 . 53479 1 858 . 1 . 1 111 111 GLU HB3 H 1 1.901 0.004 . 2 . . . . . 111 GLU HB3 . 53479 1 859 . 1 . 1 111 111 GLU C C 13 178.700 0.014 . 1 . . . . . 111 GLU C . 53479 1 860 . 1 . 1 111 111 GLU CA C 13 58.199 0.030 . 1 . . . . . 111 GLU CA . 53479 1 861 . 1 . 1 111 111 GLU CB C 13 28.720 0.058 . 1 . . . . . 111 GLU CB . 53479 1 862 . 1 . 1 111 111 GLU N N 15 118.779 0.056 . 1 . . . . . 111 GLU N . 53479 1 863 . 1 . 1 112 112 ALA H H 1 7.824 0.003 . 1 . . . . . 112 ALA H . 53479 1 864 . 1 . 1 112 112 ALA HA H 1 4.057 0.007 . 1 . . . . . 112 ALA HA . 53479 1 865 . 1 . 1 112 112 ALA HB1 H 1 1.449 0.002 . 1 . . . . . 112 ALA HB# . 53479 1 866 . 1 . 1 112 112 ALA HB2 H 1 1.449 0.002 . 1 . . . . . 112 ALA HB# . 53479 1 867 . 1 . 1 112 112 ALA HB3 H 1 1.449 0.002 . 1 . . . . . 112 ALA HB# . 53479 1 868 . 1 . 1 112 112 ALA C C 13 180.773 0.002 . 1 . . . . . 112 ALA C . 53479 1 869 . 1 . 1 112 112 ALA CA C 13 55.028 0.076 . 1 . . . . . 112 ALA CA . 53479 1 870 . 1 . 1 112 112 ALA CB C 13 17.663 0.050 . 1 . . . . . 112 ALA CB . 53479 1 871 . 1 . 1 112 112 ALA N N 15 122.321 0.059 . 1 . . . . . 112 ALA N . 53479 1 872 . 1 . 1 113 113 ALA H H 1 8.250 0.004 . 1 . . . . . 113 ALA H . 53479 1 873 . 1 . 1 113 113 ALA HA H 1 4.292 0.003 . 1 . . . . . 113 ALA HA . 53479 1 874 . 1 . 1 113 113 ALA HB1 H 1 1.501 0.006 . 1 . . . . . 113 ALA HB# . 53479 1 875 . 1 . 1 113 113 ALA HB2 H 1 1.501 0.006 . 1 . . . . . 113 ALA HB# . 53479 1 876 . 1 . 1 113 113 ALA HB3 H 1 1.501 0.006 . 1 . . . . . 113 ALA HB# . 53479 1 877 . 1 . 1 113 113 ALA C C 13 180.032 0.001 . 1 . . . . . 113 ALA C . 53479 1 878 . 1 . 1 113 113 ALA CA C 13 54.467 0.042 . 1 . . . . . 113 ALA CA . 53479 1 879 . 1 . 1 113 113 ALA CB C 13 18.103 0.036 . 1 . . . . . 113 ALA CB . 53479 1 880 . 1 . 1 113 113 ALA N N 15 121.416 0.087 . 1 . . . . . 113 ALA N . 53479 1 881 . 1 . 1 114 114 ARG H H 1 8.039 0.001 . 1 . . . . . 114 ARG H . 53479 1 882 . 1 . 1 114 114 ARG HA H 1 3.917 0.003 . 1 . . . . . 114 ARG HA . 53479 1 883 . 1 . 1 114 114 ARG C C 13 178.338 0.009 . 1 . . . . . 114 ARG C . 53479 1 884 . 1 . 1 114 114 ARG CA C 13 59.288 0.030 . 1 . . . . . 114 ARG CA . 53479 1 885 . 1 . 1 114 114 ARG CB C 13 30.191 0.038 . 1 . . . . . 114 ARG CB . 53479 1 886 . 1 . 1 114 114 ARG N N 15 120.540 0.059 . 1 . . . . . 114 ARG N . 53479 1 887 . 1 . 1 115 115 LEU H H 1 8.141 0.003 . 1 . . . . . 115 LEU H . 53479 1 888 . 1 . 1 115 115 LEU HA H 1 4.048 0.004 . 1 . . . . . 115 LEU HA . 53479 1 889 . 1 . 1 115 115 LEU HB2 H 1 1.723 0.005 . 2 . . . . . 115 LEU HB2 . 53479 1 890 . 1 . 1 115 115 LEU HB3 H 1 1.527 0.012 . 2 . . . . . 115 LEU HB3 . 53479 1 891 . 1 . 1 115 115 LEU C C 13 178.658 0.012 . 1 . . . . . 115 LEU C . 53479 1 892 . 1 . 1 115 115 LEU CA C 13 56.810 0.037 . 1 . . . . . 115 LEU CA . 53479 1 893 . 1 . 1 115 115 LEU CB C 13 41.936 0.060 . 1 . . . . . 115 LEU CB . 53479 1 894 . 1 . 1 115 115 LEU N N 15 119.984 0.076 . 1 . . . . . 115 LEU N . 53479 1 895 . 1 . 1 116 116 ALA H H 1 7.867 0.003 . 1 . . . . . 116 ALA H . 53479 1 896 . 1 . 1 116 116 ALA HA H 1 4.160 0.002 . 1 . . . . . 116 ALA HA . 53479 1 897 . 1 . 1 116 116 ALA HB1 H 1 1.496 0.003 . 1 . . . . . 116 ALA HB# . 53479 1 898 . 1 . 1 116 116 ALA HB2 H 1 1.496 0.003 . 1 . . . . . 116 ALA HB# . 53479 1 899 . 1 . 1 116 116 ALA HB3 H 1 1.496 0.003 . 1 . . . . . 116 ALA HB# . 53479 1 900 . 1 . 1 116 116 ALA C C 13 179.011 0.006 . 1 . . . . . 116 ALA C . 53479 1 901 . 1 . 1 116 116 ALA CA C 13 53.886 0.031 . 1 . . . . . 116 ALA CA . 53479 1 902 . 1 . 1 116 116 ALA CB C 13 18.491 0.030 . 1 . . . . . 116 ALA CB . 53479 1 903 . 1 . 1 116 116 ALA N N 15 121.428 0.026 . 1 . . . . . 116 ALA N . 53479 1 904 . 1 . 1 117 117 LYS H H 1 7.741 0.003 . 1 . . . . . 117 LYS H . 53479 1 905 . 1 . 1 117 117 LYS HA H 1 4.215 0.001 . 1 . . . . . 117 LYS HA . 53479 1 906 . 1 . 1 117 117 LYS HB2 H 1 1.928 0.004 . 2 . . . . . 117 LYS HB2 . 53479 1 907 . 1 . 1 117 117 LYS HB3 H 1 1.842 0.003 . 2 . . . . . 117 LYS HB3 . 53479 1 908 . 1 . 1 117 117 LYS HG2 H 1 1.463 0.004 . 2 . . . . . 117 LYS HG2 . 53479 1 909 . 1 . 1 117 117 LYS HG3 H 1 1.463 0.004 . 2 . . . . . 117 LYS HG3 . 53479 1 910 . 1 . 1 117 117 LYS HD2 H 1 1.657 0.001 . 2 . . . . . 117 LYS HD2 . 53479 1 911 . 1 . 1 117 117 LYS HD3 H 1 1.657 0.001 . 2 . . . . . 117 LYS HD3 . 53479 1 912 . 1 . 1 117 117 LYS HE2 H 1 2.977 0.003 . 2 . . . . . 117 LYS HE2 . 53479 1 913 . 1 . 1 117 117 LYS HE3 H 1 2.977 0.003 . 2 . . . . . 117 LYS HE3 . 53479 1 914 . 1 . 1 117 117 LYS C C 13 177.648 0.004 . 1 . . . . . 117 LYS C . 53479 1 915 . 1 . 1 117 117 LYS CA C 13 57.021 0.097 . 1 . . . . . 117 LYS CA . 53479 1 916 . 1 . 1 117 117 LYS CB C 13 32.680 0.030 . 1 . . . . . 117 LYS CB . 53479 1 917 . 1 . 1 117 117 LYS CG C 13 24.602 0.019 . 1 . . . . . 117 LYS CG . 53479 1 918 . 1 . 1 117 117 LYS CD C 13 27.343 0.005 . 1 . . . . . 117 LYS CD . 53479 1 919 . 1 . 1 117 117 LYS CE C 13 43.727 0.021 . 1 . . . . . 117 LYS CE . 53479 1 920 . 1 . 1 117 117 LYS N N 15 118.504 0.014 . 1 . . . . . 117 LYS N . 53479 1 921 . 1 . 1 118 118 GLU H H 1 8.059 0.005 . 1 . . . . . 118 GLU H . 53479 1 922 . 1 . 1 118 118 GLU HB2 H 1 2.040 0.003 . 2 . . . . . 118 GLU HB2 . 53479 1 923 . 1 . 1 118 118 GLU HB3 H 1 1.973 0.006 . 2 . . . . . 118 GLU HB3 . 53479 1 924 . 1 . 1 118 118 GLU C C 13 177.027 0.003 . 1 . . . . . 118 GLU C . 53479 1 925 . 1 . 1 118 118 GLU CA C 13 57.411 0.036 . 1 . . . . . 118 GLU CA . 53479 1 926 . 1 . 1 118 118 GLU CB C 13 30.057 0.057 . 1 . . . . . 118 GLU CB . 53479 1 927 . 1 . 1 118 118 GLU N N 15 120.275 0.096 . 1 . . . . . 118 GLU N . 53479 1 928 . 1 . 1 119 119 LYS H H 1 7.971 0.003 . 1 . . . . . 119 LYS H . 53479 1 929 . 1 . 1 119 119 LYS HA H 1 4.289 0.002 . 1 . . . . . 119 LYS HA . 53479 1 930 . 1 . 1 119 119 LYS HB2 H 1 1.848 0.007 . 2 . . . . . 119 LYS HB2 . 53479 1 931 . 1 . 1 119 119 LYS HB3 H 1 1.766 0.001 . 2 . . . . . 119 LYS HB3 . 53479 1 932 . 1 . 1 119 119 LYS HG2 H 1 1.433 0.002 . 2 . . . . . 119 LYS HG2 . 53479 1 933 . 1 . 1 119 119 LYS HG3 H 1 1.433 0.002 . 2 . . . . . 119 LYS HG3 . 53479 1 934 . 1 . 1 119 119 LYS HD2 H 1 1.623 0.010 . 2 . . . . . 119 LYS HD2 . 53479 1 935 . 1 . 1 119 119 LYS HD3 H 1 1.623 0.010 . 2 . . . . . 119 LYS HD3 . 53479 1 936 . 1 . 1 119 119 LYS HE2 H 1 2.924 0.007 . 2 . . . . . 119 LYS HE2 . 53479 1 937 . 1 . 1 119 119 LYS HE3 H 1 2.924 0.007 . 2 . . . . . 119 LYS HE3 . 53479 1 938 . 1 . 1 119 119 LYS C C 13 176.523 0.003 . 1 . . . . . 119 LYS C . 53479 1 939 . 1 . 1 119 119 LYS CA C 13 56.458 0.042 . 1 . . . . . 119 LYS CA . 53479 1 940 . 1 . 1 119 119 LYS CB C 13 32.824 0.059 . 1 . . . . . 119 LYS CB . 53479 1 941 . 1 . 1 119 119 LYS CG C 13 24.746 0.032 . 1 . . . . . 119 LYS CG . 53479 1 942 . 1 . 1 119 119 LYS CD C 13 29.169 0.060 . 1 . . . . . 119 LYS CD . 53479 1 943 . 1 . 1 119 119 LYS CE C 13 42.234 0.022 . 1 . . . . . 119 LYS CE . 53479 1 944 . 1 . 1 119 119 LYS N N 15 120.147 0.047 . 1 . . . . . 119 LYS N . 53479 1 945 . 1 . 1 120 120 SER H H 1 8.080 0.006 . 1 . . . . . 120 SER H . 53479 1 946 . 1 . 1 120 120 SER HB2 H 1 3.855 0.002 . 2 . . . . . 120 SER HB2 . 53479 1 947 . 1 . 1 120 120 SER HB3 H 1 3.700 0.004 . 2 . . . . . 120 SER HB3 . 53479 1 948 . 1 . 1 120 120 SER C C 13 173.586 0.001 . 1 . . . . . 120 SER C . 53479 1 949 . 1 . 1 120 120 SER CA C 13 58.415 0.072 . 1 . . . . . 120 SER CA . 53479 1 950 . 1 . 1 120 120 SER CB C 13 63.899 0.011 . 1 . . . . . 120 SER CB . 53479 1 951 . 1 . 1 120 120 SER N N 15 116.823 0.045 . 1 . . . . . 120 SER N . 53479 1 952 . 1 . 1 121 121 GLN H H 1 7.876 0.006 . 1 . . . . . 121 GLN H . 53479 1 953 . 1 . 1 121 121 GLN HA H 1 4.121 0.010 . 1 . . . . . 121 GLN HA . 53479 1 954 . 1 . 1 121 121 GLN HB2 H 1 2.063 0.002 . 2 . . . . . 121 GLN HB2 . 53479 1 955 . 1 . 1 121 121 GLN HB3 H 1 1.888 0.003 . 2 . . . . . 121 GLN HB3 . 53479 1 956 . 1 . 1 121 121 GLN HG2 H 1 2.255 0.002 . 2 . . . . . 121 GLN HG2 . 53479 1 957 . 1 . 1 121 121 GLN HG3 H 1 2.255 0.002 . 2 . . . . . 121 GLN HG3 . 53479 1 958 . 1 . 1 121 121 GLN C C 13 180.467 0.000 . 1 . . . . . 121 GLN C . 53479 1 959 . 1 . 1 121 121 GLN CA C 13 57.407 0.031 . 1 . . . . . 121 GLN CA . 53479 1 960 . 1 . 1 121 121 GLN CB C 13 30.314 0.077 . 1 . . . . . 121 GLN CB . 53479 1 961 . 1 . 1 121 121 GLN CG C 13 34.241 0.005 . 1 . . . . . 121 GLN CG . 53479 1 962 . 1 . 1 121 121 GLN N N 15 126.664 0.068 . 1 . . . . . 121 GLN N . 53479 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 53479 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name heteronucl_NOEs_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 700 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _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 12 '1H-15N heteronoe' . . . 53479 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $software_2 . . 53479 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 6 6 GLU N N 15 . 1 1 6 6 GLU H H 1 0.591 0.050 . . . . . . . . . . 53479 1 2 . 1 1 9 9 ILE N N 15 . 1 1 9 9 ILE H H 1 0.631 0.050 . . . . . . . . . . 53479 1 3 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 0.613 0.050 . . . . . . . . . . 53479 1 4 . 1 1 13 13 ARG N N 15 . 1 1 13 13 ARG H H 1 0.711 0.050 . . . . . . . . . . 53479 1 5 . 1 1 14 14 ALA N N 15 . 1 1 14 14 ALA H H 1 0.626 0.050 . . . . . . . . . . 53479 1 6 . 1 1 15 15 HIS N N 15 . 1 1 15 15 HIS H H 1 0.608 0.050 . . . . . . . . . . 53479 1 7 . 1 1 16 16 VAL N N 15 . 1 1 16 16 VAL H H 1 0.640 0.050 . . . . . . . . . . 53479 1 8 . 1 1 17 17 PHE N N 15 . 1 1 17 17 PHE H H 1 0.620 0.050 . . . . . . . . . . 53479 1 9 . 1 1 18 18 GLN N N 15 . 1 1 18 18 GLN H H 1 0.627 0.050 . . . . . . . . . . 53479 1 10 . 1 1 20 20 ASP N N 15 . 1 1 20 20 ASP H H 1 0.654 0.050 . . . . . . . . . . 53479 1 11 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.818 0.050 . . . . . . . . . . 53479 1 12 . 1 1 23 23 THR N N 15 . 1 1 23 23 THR H H 1 0.827 0.050 . . . . . . . . . . 53479 1 13 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.782 0.050 . . . . . . . . . . 53479 1 14 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.645 0.050 . . . . . . . . . . 53479 1 15 . 1 1 31 31 SER N N 15 . 1 1 31 31 SER H H 1 0.717 0.050 . . . . . . . . . . 53479 1 16 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.615 0.050 . . . . . . . . . . 53479 1 17 . 1 1 35 35 VAL N N 15 . 1 1 35 35 VAL H H 1 0.676 0.050 . . . . . . . . . . 53479 1 18 . 1 1 36 36 THR N N 15 . 1 1 36 36 THR H H 1 0.676 0.050 . . . . . . . . . . 53479 1 19 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 0.617 0.050 . . . . . . . . . . 53479 1 20 . 1 1 38 38 SER N N 15 . 1 1 38 38 SER H H 1 0.621 0.050 . . . . . . . . . . 53479 1 21 . 1 1 39 39 TYR N N 15 . 1 1 39 39 TYR H H 1 0.613 0.050 . . . . . . . . . . 53479 1 22 . 1 1 40 40 PHE N N 15 . 1 1 40 40 PHE H H 1 0.615 0.050 . . . . . . . . . . 53479 1 23 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.638 0.050 . . . . . . . . . . 53479 1 24 . 1 1 43 43 SER N N 15 . 1 1 43 43 SER H H 1 0.641 0.050 . . . . . . . . . . 53479 1 25 . 1 1 46 46 ASN N N 15 . 1 1 46 46 ASN H H 1 0.657 0.050 . . . . . . . . . . 53479 1 26 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.665 0.050 . . . . . . . . . . 53479 1 27 . 1 1 48 48 TYR N N 15 . 1 1 48 48 TYR H H 1 0.655 0.050 . . . . . . . . . . 53479 1 28 . 1 1 49 49 ARG N N 15 . 1 1 49 49 ARG H H 1 0.613 0.050 . . . . . . . . . . 53479 1 29 . 1 1 51 51 ILE N N 15 . 1 1 51 51 ILE H H 1 0.614 0.050 . . . . . . . . . . 53479 1 30 . 1 1 53 53 LEU N N 15 . 1 1 53 53 LEU H H 1 0.644 0.050 . . . . . . . . . . 53479 1 31 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.678 0.050 . . . . . . . . . . 53479 1 32 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.663 0.050 . . . . . . . . . . 53479 1 33 . 1 1 57 57 LYS N N 15 . 1 1 57 57 LYS H H 1 0.739 0.050 . . . . . . . . . . 53479 1 34 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.784 0.050 . . . . . . . . . . 53479 1 35 . 1 1 60 60 ILE N N 15 . 1 1 60 60 ILE H H 1 0.637 0.050 . . . . . . . . . . 53479 1 36 . 1 1 62 62 SER N N 15 . 1 1 62 62 SER H H 1 0.644 0.050 . . . . . . . . . . 53479 1 37 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.659 0.050 . . . . . . . . . . 53479 1 38 . 1 1 64 64 ILE N N 15 . 1 1 64 64 ILE H H 1 0.603 0.050 . . . . . . . . . . 53479 1 39 . 1 1 65 65 THR N N 15 . 1 1 65 65 THR H H 1 0.688 0.050 . . . . . . . . . . 53479 1 40 . 1 1 68 68 ILE N N 15 . 1 1 68 68 ILE H H 1 0.665 0.050 . . . . . . . . . . 53479 1 41 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.726 0.050 . . . . . . . . . . 53479 1 42 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.648 0.050 . . . . . . . . . . 53479 1 43 . 1 1 71 71 THR N N 15 . 1 1 71 71 THR H H 1 0.623 0.050 . . . . . . . . . . 53479 1 44 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 0.615 0.050 . . . . . . . . . . 53479 1 45 . 1 1 73 73 THR N N 15 . 1 1 73 73 THR H H 1 0.635 0.050 . . . . . . . . . . 53479 1 46 . 1 1 74 74 SER N N 15 . 1 1 74 74 SER H H 1 0.659 0.050 . . . . . . . . . . 53479 1 47 . 1 1 77 77 PHE N N 15 . 1 1 77 77 PHE H H 1 0.589 0.050 . . . . . . . . . . 53479 1 48 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 0.595 0.050 . . . . . . . . . . 53479 1 49 . 1 1 79 79 GLN N N 15 . 1 1 79 79 GLN H H 1 0.604 0.050 . . . . . . . . . . 53479 1 50 . 1 1 80 80 TRP N N 15 . 1 1 80 80 TRP H H 1 0.605 0.050 . . . . . . . . . . 53479 1 51 . 1 1 81 81 ALA N N 15 . 1 1 81 81 ALA H H 1 0.637 0.050 . . . . . . . . . . 53479 1 52 . 1 1 82 82 ASP N N 15 . 1 1 82 82 ASP H H 1 0.648 0.050 . . . . . . . . . . 53479 1 53 . 1 1 84 84 ARG N N 15 . 1 1 84 84 ARG H H 1 0.675 0.050 . . . . . . . . . . 53479 1 54 . 1 1 85 85 ALA N N 15 . 1 1 85 85 ALA H H 1 0.730 0.050 . . . . . . . . . . 53479 1 55 . 1 1 86 86 ASN N N 15 . 1 1 86 86 ASN H H 1 0.740 0.050 . . . . . . . . . . 53479 1 56 . 1 1 87 87 THR N N 15 . 1 1 87 87 THR H H 1 0.693 0.050 . . . . . . . . . . 53479 1 57 . 1 1 88 88 VAL N N 15 . 1 1 88 88 VAL H H 1 0.634 0.050 . . . . . . . . . . 53479 1 58 . 1 1 89 89 TYR N N 15 . 1 1 89 89 TYR H H 1 0.599 0.050 . . . . . . . . . . 53479 1 59 . 1 1 90 90 GLY N N 15 . 1 1 90 90 GLY H H 1 0.615 0.050 . . . . . . . . . . 53479 1 60 . 1 1 92 92 GLY N N 15 . 1 1 92 92 GLY H H 1 0.595 0.050 . . . . . . . . . . 53479 1 61 . 1 1 93 93 PHE N N 15 . 1 1 93 93 PHE H H 1 0.591 0.050 . . . . . . . . . . 53479 1 62 . 1 1 95 95 SER N N 15 . 1 1 95 95 SER H H 1 0.696 0.050 . . . . . . . . . . 53479 1 63 . 1 1 98 98 HIS N N 15 . 1 1 98 98 HIS H H 1 0.610 0.050 . . . . . . . . . . 53479 1 64 . 1 1 99 99 LEU N N 15 . 1 1 99 99 LEU H H 1 0.584 0.050 . . . . . . . . . . 53479 1 65 . 1 1 100 100 SER N N 15 . 1 1 100 100 SER H H 1 0.602 0.050 . . . . . . . . . . 53479 1 66 . 1 1 101 101 LYS N N 15 . 1 1 101 101 LYS H H 1 0.598 0.050 . . . . . . . . . . 53479 1 67 . 1 1 102 102 PHE N N 15 . 1 1 102 102 PHE H H 1 0.615 0.050 . . . . . . . . . . 53479 1 68 . 1 1 104 104 GLU N N 15 . 1 1 104 104 GLU H H 1 0.654 0.050 . . . . . . . . . . 53479 1 69 . 1 1 106 106 PHE N N 15 . 1 1 106 106 PHE H H 1 0.618 0.050 . . . . . . . . . . 53479 1 70 . 1 1 108 108 GLU N N 15 . 1 1 108 108 GLU H H 1 0.646 0.050 . . . . . . . . . . 53479 1 71 . 1 1 109 109 PHE N N 15 . 1 1 109 109 PHE H H 1 0.598 0.050 . . . . . . . . . . 53479 1 72 . 1 1 110 110 LYS N N 15 . 1 1 110 110 LYS H H 1 0.612 0.050 . . . . . . . . . . 53479 1 73 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.631 0.050 . . . . . . . . . . 53479 1 74 . 1 1 112 112 ALA N N 15 . 1 1 112 112 ALA H H 1 0.621 0.050 . . . . . . . . . . 53479 1 75 . 1 1 113 113 ALA N N 15 . 1 1 113 113 ALA H H 1 0.660 0.050 . . . . . . . . . . 53479 1 76 . 1 1 114 114 ARG N N 15 . 1 1 114 114 ARG H H 1 0.745 0.050 . . . . . . . . . . 53479 1 77 . 1 1 115 115 LEU N N 15 . 1 1 115 115 LEU H H 1 0.666 0.050 . . . . . . . . . . 53479 1 78 . 1 1 116 116 ALA N N 15 . 1 1 116 116 ALA H H 1 0.728 0.050 . . . . . . . . . . 53479 1 79 . 1 1 117 117 LYS N N 15 . 1 1 117 117 LYS H H 1 0.926 0.050 . . . . . . . . . . 53479 1 80 . 1 1 121 121 GLN N N 15 . 1 1 121 121 GLN H H 1 -1.834 0.050 . . . . . . . . . . 53479 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 53479 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name heteronucl_T1_relaxation_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 700 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _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 10 'T1/R1 relaxation' . . . 53479 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 $software_2 . . 53479 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 1.496 0.099 . . . . . 53479 1 2 . 1 1 7 7 GLN N N 15 1.293 0.021 . . . . . 53479 1 3 . 1 1 9 9 ILE N N 15 1.221 0.018 . . . . . 53479 1 4 . 1 1 11 11 SER N N 15 1.276 0.014 . . . . . 53479 1 5 . 1 1 13 13 ARG N N 15 1.224 0.048 . . . . . 53479 1 6 . 1 1 14 14 ALA N N 15 1.236 0.036 . . . . . 53479 1 7 . 1 1 15 15 HIS N N 15 1.195 0.030 . . . . . 53479 1 8 . 1 1 16 16 VAL N N 15 1.186 0.036 . . . . . 53479 1 9 . 1 1 17 17 PHE N N 15 1.191 0.025 . . . . . 53479 1 10 . 1 1 18 18 GLN N N 15 1.131 0.033 . . . . . 53479 1 11 . 1 1 20 20 ASP N N 15 1.343 0.018 . . . . . 53479 1 12 . 1 1 22 22 ASN N N 15 1.300 0.026 . . . . . 53479 1 13 . 1 1 23 23 THR N N 15 1.279 0.018 . . . . . 53479 1 14 . 1 1 25 25 LYS N N 15 1.342 0.038 . . . . . 53479 1 15 . 1 1 26 26 ASN N N 15 1.278 0.034 . . . . . 53479 1 16 . 1 1 28 28 VAL N N 15 1.138 0.013 . . . . . 53479 1 17 . 1 1 31 31 SER N N 15 1.321 0.016 . . . . . 53479 1 18 . 1 1 34 34 ALA N N 15 1.266 0.020 . . . . . 53479 1 19 . 1 1 35 35 VAL N N 15 1.227 0.049 . . . . . 53479 1 20 . 1 1 36 36 THR N N 15 1.176 0.047 . . . . . 53479 1 21 . 1 1 37 37 VAL N N 15 1.263 0.033 . . . . . 53479 1 22 . 1 1 38 38 SER N N 15 1.228 0.033 . . . . . 53479 1 23 . 1 1 39 39 TYR N N 15 1.311 0.011 . . . . . 53479 1 24 . 1 1 40 40 PHE N N 15 1.170 0.015 . . . . . 53479 1 25 . 1 1 42 42 ASP N N 15 1.300 0.051 . . . . . 53479 1 26 . 1 1 43 43 SER N N 15 1.153 0.033 . . . . . 53479 1 27 . 1 1 46 46 ASN N N 15 1.262 0.009 . . . . . 53479 1 28 . 1 1 47 47 VAL N N 15 1.277 0.021 . . . . . 53479 1 29 . 1 1 48 48 TYR N N 15 1.230 0.031 . . . . . 53479 1 30 . 1 1 49 49 ARG N N 15 1.273 0.024 . . . . . 53479 1 31 . 1 1 51 51 ILE N N 15 1.271 0.018 . . . . . 53479 1 32 . 1 1 53 53 LEU N N 15 1.289 0.034 . . . . . 53479 1 33 . 1 1 54 54 ASP N N 15 1.187 0.028 . . . . . 53479 1 34 . 1 1 55 55 GLY N N 15 1.292 0.058 . . . . . 53479 1 35 . 1 1 57 57 LYS N N 15 1.272 0.043 . . . . . 53479 1 36 . 1 1 58 58 ALA N N 15 1.247 0.018 . . . . . 53479 1 37 . 1 1 60 60 ILE N N 15 1.232 0.033 . . . . . 53479 1 38 . 1 1 62 62 SER N N 15 1.239 0.030 . . . . . 53479 1 39 . 1 1 63 63 THR N N 15 1.272 0.049 . . . . . 53479 1 40 . 1 1 64 64 ILE N N 15 1.235 0.022 . . . . . 53479 1 41 . 1 1 65 65 THR N N 15 1.124 0.056 . . . . . 53479 1 42 . 1 1 68 68 ILE N N 15 1.175 0.022 . . . . . 53479 1 43 . 1 1 69 69 THR N N 15 1.211 0.091 . . . . . 53479 1 44 . 1 1 70 70 PHE N N 15 1.255 0.035 . . . . . 53479 1 45 . 1 1 71 71 THR N N 15 1.210 0.028 . . . . . 53479 1 46 . 1 1 72 72 LYS N N 15 1.236 0.034 . . . . . 53479 1 47 . 1 1 73 73 THR N N 15 1.203 0.030 . . . . . 53479 1 48 . 1 1 74 74 SER N N 15 1.254 0.013 . . . . . 53479 1 49 . 1 1 77 77 PHE N N 15 1.274 0.025 . . . . . 53479 1 50 . 1 1 78 78 GLY N N 15 1.278 0.034 . . . . . 53479 1 51 . 1 1 79 79 GLN N N 15 1.298 0.020 . . . . . 53479 1 52 . 1 1 80 80 TRP N N 15 1.215 0.043 . . . . . 53479 1 53 . 1 1 81 81 ALA N N 15 1.222 0.051 . . . . . 53479 1 54 . 1 1 82 82 ASP N N 15 1.131 0.010 . . . . . 53479 1 55 . 1 1 84 84 ARG N N 15 1.278 0.015 . . . . . 53479 1 56 . 1 1 85 85 ALA N N 15 1.291 0.030 . . . . . 53479 1 57 . 1 1 86 86 ASN N N 15 1.204 0.013 . . . . . 53479 1 58 . 1 1 87 87 THR N N 15 1.203 0.030 . . . . . 53479 1 59 . 1 1 88 88 VAL N N 15 1.241 0.031 . . . . . 53479 1 60 . 1 1 89 89 TYR N N 15 1.226 0.022 . . . . . 53479 1 61 . 1 1 90 90 GLY N N 15 1.247 0.027 . . . . . 53479 1 62 . 1 1 92 92 GLY N N 15 1.237 0.034 . . . . . 53479 1 63 . 1 1 93 93 PHE N N 15 1.219 0.021 . . . . . 53479 1 64 . 1 1 95 95 SER N N 15 1.322 0.032 . . . . . 53479 1 65 . 1 1 98 98 HIS N N 15 1.239 0.030 . . . . . 53479 1 66 . 1 1 99 99 LEU N N 15 1.230 0.021 . . . . . 53479 1 67 . 1 1 100 100 SER N N 15 1.241 0.025 . . . . . 53479 1 68 . 1 1 101 101 LYS N N 15 1.206 0.022 . . . . . 53479 1 69 . 1 1 102 102 PHE N N 15 1.201 0.059 . . . . . 53479 1 70 . 1 1 104 104 GLU N N 15 1.225 0.017 . . . . . 53479 1 71 . 1 1 106 106 PHE N N 15 1.195 0.031 . . . . . 53479 1 72 . 1 1 108 108 GLU N N 15 1.172 0.020 . . . . . 53479 1 73 . 1 1 109 109 PHE N N 15 1.191 0.041 . . . . . 53479 1 74 . 1 1 110 110 LYS N N 15 1.254 0.018 . . . . . 53479 1 75 . 1 1 111 111 GLU N N 15 1.306 0.035 . . . . . 53479 1 76 . 1 1 112 112 ALA N N 15 1.219 0.062 . . . . . 53479 1 77 . 1 1 113 113 ALA N N 15 1.249 0.041 . . . . . 53479 1 78 . 1 1 114 114 ARG N N 15 1.293 0.018 . . . . . 53479 1 79 . 1 1 115 115 LEU N N 15 1.327 0.016 . . . . . 53479 1 80 . 1 1 116 116 ALA N N 15 1.359 0.028 . . . . . 53479 1 81 . 1 1 117 117 LYS N N 15 1.420 0.043 . . . . . 53479 1 82 . 1 1 118 118 GLU N N 15 1.464 0.019 . . . . . 53479 1 83 . 1 1 119 119 LYS N N 15 1.466 0.046 . . . . . 53479 1 84 . 1 1 120 120 SER N N 15 1.340 0.031 . . . . . 53479 1 85 . 1 1 121 121 GLN N N 15 1.185 0.018 . . . . . 53479 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 53479 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name heteronucl_T2_relaxation_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 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _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 11 'T2/R2 relaxation' . . . 53479 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 $software_2 . . 53479 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 5.241 0.338 . . . . . . . 53479 1 2 . 1 1 6 6 GLU N N 15 7.918 0.759 . . . . . . . 53479 1 3 . 1 1 7 7 GLN N N 15 7.680 0.127 . . . . . . . 53479 1 4 . 1 1 9 9 ILE N N 15 10.847 0.178 . . . . . . . 53479 1 5 . 1 1 11 11 SER N N 15 10.246 0.058 . . . . . . . 53479 1 6 . 1 1 13 13 ARG N N 15 9.217 0.130 . . . . . . . 53479 1 7 . 1 1 14 14 ALA N N 15 10.021 0.134 . . . . . . . 53479 1 8 . 1 1 15 15 HIS N N 15 11.154 0.144 . . . . . . . 53479 1 9 . 1 1 16 16 VAL N N 15 11.538 0.153 . . . . . . . 53479 1 10 . 1 1 17 17 PHE N N 15 12.970 0.086 . . . . . . . 53479 1 11 . 1 1 18 18 GLN N N 15 12.195 0.090 . . . . . . . 53479 1 12 . 1 1 20 20 ASP N N 15 12.612 0.150 . . . . . . . 53479 1 13 . 1 1 22 22 ASN N N 15 8.292 0.148 . . . . . . . 53479 1 14 . 1 1 23 23 THR N N 15 11.080 0.203 . . . . . . . 53479 1 15 . 1 1 25 25 LYS N N 15 9.001 0.131 . . . . . . . 53479 1 16 . 1 1 26 26 ASN N N 15 8.554 0.140 . . . . . . . 53479 1 17 . 1 1 28 28 VAL N N 15 11.438 0.070 . . . . . . . 53479 1 18 . 1 1 31 31 SER N N 15 8.525 0.143 . . . . . . . 53479 1 19 . 1 1 34 34 ALA N N 15 11.094 0.220 . . . . . . . 53479 1 20 . 1 1 35 35 VAL N N 15 10.106 0.179 . . . . . . . 53479 1 21 . 1 1 36 36 THR N N 15 10.108 0.067 . . . . . . . 53479 1 22 . 1 1 37 37 VAL N N 15 12.801 0.185 . . . . . . . 53479 1 23 . 1 1 38 38 SER N N 15 11.167 0.238 . . . . . . . 53479 1 24 . 1 1 39 39 TYR N N 15 11.725 0.108 . . . . . . . 53479 1 25 . 1 1 40 40 PHE N N 15 11.639 0.199 . . . . . . . 53479 1 26 . 1 1 42 42 ASP N N 15 12.246 0.564 . . . . . . . 53479 1 27 . 1 1 43 43 SER N N 15 10.807 0.180 . . . . . . . 53479 1 28 . 1 1 46 46 ASN N N 15 10.551 0.065 . . . . . . . 53479 1 29 . 1 1 47 47 VAL N N 15 11.484 0.182 . . . . . . . 53479 1 30 . 1 1 48 48 TYR N N 15 10.399 0.228 . . . . . . . 53479 1 31 . 1 1 49 49 ARG N N 15 11.511 0.079 . . . . . . . 53479 1 32 . 1 1 51 51 ILE N N 15 10.739 0.085 . . . . . . . 53479 1 33 . 1 1 53 53 LEU N N 15 10.549 0.248 . . . . . . . 53479 1 34 . 1 1 54 54 ASP N N 15 10.227 0.122 . . . . . . . 53479 1 35 . 1 1 55 55 GLY N N 15 12.477 0.168 . . . . . . . 53479 1 36 . 1 1 57 57 LYS N N 15 9.775 0.096 . . . . . . . 53479 1 37 . 1 1 58 58 ALA N N 15 9.346 0.086 . . . . . . . 53479 1 38 . 1 1 60 60 ILE N N 15 11.049 0.110 . . . . . . . 53479 1 39 . 1 1 62 62 SER N N 15 10.373 0.172 . . . . . . . 53479 1 40 . 1 1 63 63 THR N N 15 11.029 0.195 . . . . . . . 53479 1 41 . 1 1 64 64 ILE N N 15 10.791 0.146 . . . . . . . 53479 1 42 . 1 1 65 65 THR N N 15 10.928 0.127 . . . . . . . 53479 1 43 . 1 1 68 68 ILE N N 15 12.628 0.122 . . . . . . . 53479 1 44 . 1 1 69 69 THR N N 15 8.764 0.247 . . . . . . . 53479 1 45 . 1 1 70 70 PHE N N 15 13.132 0.144 . . . . . . . 53479 1 46 . 1 1 71 71 THR N N 15 12.165 0.234 . . . . . . . 53479 1 47 . 1 1 72 72 LYS N N 15 10.223 0.210 . . . . . . . 53479 1 48 . 1 1 73 73 THR N N 15 14.977 0.244 . . . . . . . 53479 1 49 . 1 1 74 74 SER N N 15 10.796 0.124 . . . . . . . 53479 1 50 . 1 1 77 77 PHE N N 15 11.307 0.151 . . . . . . . 53479 1 51 . 1 1 78 78 GLY N N 15 10.707 0.291 . . . . . . . 53479 1 52 . 1 1 79 79 GLN N N 15 11.017 0.198 . . . . . . . 53479 1 53 . 1 1 80 80 TRP N N 15 19.339 0.236 . . . . . . . 53479 1 54 . 1 1 81 81 ALA N N 15 14.411 0.205 . . . . . . . 53479 1 55 . 1 1 82 82 ASP N N 15 11.596 0.137 . . . . . . . 53479 1 56 . 1 1 84 84 ARG N N 15 10.495 0.119 . . . . . . . 53479 1 57 . 1 1 85 85 ALA N N 15 9.794 0.181 . . . . . . . 53479 1 58 . 1 1 86 86 ASN N N 15 9.843 0.171 . . . . . . . 53479 1 59 . 1 1 87 87 THR N N 15 16.021 0.264 . . . . . . . 53479 1 60 . 1 1 88 88 VAL N N 15 10.421 0.087 . . . . . . . 53479 1 61 . 1 1 89 89 TYR N N 15 15.375 0.336 . . . . . . . 53479 1 62 . 1 1 90 90 GLY N N 15 11.985 0.172 . . . . . . . 53479 1 63 . 1 1 92 92 GLY N N 15 11.929 0.196 . . . . . . . 53479 1 64 . 1 1 93 93 PHE N N 15 10.266 0.100 . . . . . . . 53479 1 65 . 1 1 95 95 SER N N 15 9.833 2.407 . . . . . . . 53479 1 66 . 1 1 98 98 HIS N N 15 12.340 0.118 . . . . . . . 53479 1 67 . 1 1 99 99 LEU N N 15 12.168 0.084 . . . . . . . 53479 1 68 . 1 1 100 100 SER N N 15 11.555 0.164 . . . . . . . 53479 1 69 . 1 1 101 101 LYS N N 15 13.607 0.241 . . . . . . . 53479 1 70 . 1 1 102 102 PHE N N 15 13.055 0.138 . . . . . . . 53479 1 71 . 1 1 104 104 GLU N N 15 12.566 0.096 . . . . . . . 53479 1 72 . 1 1 106 106 PHE N N 15 12.806 0.129 . . . . . . . 53479 1 73 . 1 1 108 108 GLU N N 15 12.677 0.088 . . . . . . . 53479 1 74 . 1 1 109 109 PHE N N 15 13.142 0.100 . . . . . . . 53479 1 75 . 1 1 110 110 LYS N N 15 10.946 0.226 . . . . . . . 53479 1 76 . 1 1 111 111 GLU N N 15 12.387 0.103 . . . . . . . 53479 1 77 . 1 1 112 112 ALA N N 15 10.384 0.343 . . . . . . . 53479 1 78 . 1 1 113 113 ALA N N 15 11.957 0.077 . . . . . . . 53479 1 79 . 1 1 114 114 ARG N N 15 11.364 0.168 . . . . . . . 53479 1 80 . 1 1 115 115 LEU N N 15 10.771 0.112 . . . . . . . 53479 1 81 . 1 1 116 116 ALA N N 15 9.699 0.128 . . . . . . . 53479 1 82 . 1 1 117 117 LYS N N 15 8.306 0.157 . . . . . . . 53479 1 83 . 1 1 118 118 GLU N N 15 5.804 0.076 . . . . . . . 53479 1 84 . 1 1 119 119 LYS N N 15 5.862 0.062 . . . . . . . 53479 1 85 . 1 1 120 120 SER N N 15 3.498 0.111 . . . . . . . 53479 1 86 . 1 1 121 121 GLN N N 15 1.753 0.084 . . . . . . . 53479 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 53479 _Order_parameter_list.ID 1 _Order_parameter_list.Name order_param_1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 700 _Order_parameter_list.Rex_val_units s-1 _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 53479 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 6 6 GLU N N 15 0.532 0.095 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 2 . 1 1 7 7 GLN N N 15 0.624 0.059 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 3 . 1 1 9 9 ILE N N 15 0.839 0.016 . . . . . . 0.590 0.255 . . . . . . . . . . . . . . . 53479 1 4 . 1 1 11 11 SER N N 15 0.894 0.015 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 5 . 1 1 13 13 ARG N N 15 0.877 0.025 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 6 . 1 1 14 14 ALA N N 15 0.824 0.011 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 7 . 1 1 15 15 HIS N N 15 0.817 0.025 . . . . . . 1.166 0.345 . . . . . . . . . . . . . . . 53479 1 8 . 1 1 16 16 VAL N N 15 0.817 0.023 . . . . . . 1.552 0.324 . . . . . . . . . . . . . . . 53479 1 9 . 1 1 17 17 PHE N N 15 0.816 0.022 . . . . . . 2.988 0.262 . . . . . . . . . . . . . . . 53479 1 10 . 1 1 18 18 GLN N N 15 0.777 0.023 . . . . . . 2.698 0.280 . . . . . . . . . . . . . . . 53479 1 11 . 1 1 20 20 ASP N N 15 0.922 0.020 . . . . . . 1.344 0.278 . . . . . . . . . . . . . . . 53479 1 12 . 1 1 22 22 ASN N N 15 0.704 0.044 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 13 . 1 1 23 23 THR N N 15 0.920 0.010 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 14 . 1 1 25 25 LYS N N 15 0.821 0.039 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 15 . 1 1 26 26 ASN N N 15 0.743 0.046 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 16 . 1 1 28 28 VAL N N 15 0.785 0.014 . . . . . . 1.844 0.179 . . . . . . . . . . . . . . . 53479 1 17 . 1 1 31 31 SER N N 15 0.788 0.021 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 18 . 1 1 34 34 ALA N N 15 0.886 0.012 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 19 . 1 1 35 35 VAL N N 15 0.832 0.012 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 20 . 1 1 36 36 THR N N 15 0.828 0.005 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 21 . 1 1 37 37 VAL N N 15 0.864 0.025 . . . . . . 2.233 0.381 . . . . . . . . . . . . . . . 53479 1 22 . 1 1 38 38 SER N N 15 0.842 0.024 . . . . . . 0.876 0.382 . . . . . . . . . . . . . . . 53479 1 23 . 1 1 39 39 TYR N N 15 0.893 0.013 . . . . . . 0.795 0.172 . . . . . . . . . . . . . . . 53479 1 24 . 1 1 40 40 PHE N N 15 0.801 0.013 . . . . . . 1.843 0.256 . . . . . . . . . . . . . . . 53479 1 25 . 1 1 42 42 ASP N N 15 0.893 0.032 . . . . . . 1.327 0.671 . . . . . . . . . . . . . . . 53479 1 26 . 1 1 43 43 SER N N 15 0.795 0.024 . . . . . . 1.096 0.341 . . . . . . . . . . . . . . . 53479 1 27 . 1 1 46 46 ASN N N 15 0.865 0.006 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 28 . 1 1 47 47 VAL N N 15 0.885 0.018 . . . . . . 0.679 0.290 . . . . . . . . . . . . . . . 53479 1 29 . 1 1 48 48 TYR N N 15 0.851 0.013 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 30 . 1 1 49 49 ARG N N 15 0.870 0.019 . . . . . . 0.873 0.239 . . . . . . . . . . . . . . . 53479 1 31 . 1 1 51 51 ILE N N 15 0.877 0.007 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 32 . 1 1 53 53 LEU N N 15 0.873 0.017 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 33 . 1 1 54 54 ASP N N 15 0.836 0.009 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 34 . 1 1 55 55 GLY N N 15 0.894 0.032 . . . . . . 1.554 0.402 . . . . . . . . . . . . . . . 53479 1 35 . 1 1 57 57 LYS N N 15 0.897 0.027 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 36 . 1 1 58 58 ALA N N 15 0.894 0.022 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 37 . 1 1 60 60 ILE N N 15 0.848 0.022 . . . . . . 0.686 0.290 . . . . . . . . . . . . . . . 53479 1 38 . 1 1 62 62 SER N N 15 0.850 0.011 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 39 . 1 1 63 63 THR N N 15 0.899 0.013 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 40 . 1 1 64 64 ILE N N 15 0.871 0.011 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 41 . 1 1 65 65 THR N N 15 0.784 0.038 . . . . . . 1.361 0.481 . . . . . . . . . . . . . . . 53479 1 42 . 1 1 68 68 ILE N N 15 0.815 0.021 . . . . . . 2.679 0.283 . . . . . . . . . . . . . . . 53479 1 43 . 1 1 69 69 THR N N 15 0.858 0.053 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 44 . 1 1 70 70 PHE N N 15 0.866 0.026 . . . . . . 2.552 0.345 . . . . . . . . . . . . . . . 53479 1 45 . 1 1 71 71 THR N N 15 0.830 0.022 . . . . . . 2.018 0.342 . . . . . . . . . . . . . . . 53479 1 46 . 1 1 72 72 LYS N N 15 0.839 0.015 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 47 . 1 1 73 73 THR N N 15 0.828 0.021 . . . . . . 4.861 0.355 . . . . . . . . . . . . . . . 53479 1 48 . 1 1 74 74 SER N N 15 0.879 0.009 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 49 . 1 1 77 77 PHE N N 15 0.864 0.019 . . . . . . 0.724 0.277 . . . . . . . . . . . . . . . 53479 1 50 . 1 1 78 78 GLY N N 15 0.872 0.019 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 51 . 1 1 79 79 GLN N N 15 0.893 0.013 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 52 . 1 1 80 80 TRP N N 15 0.829 0.029 . . . . . . 9.193 0.391 . . . . . . . . . . . . . . . 53479 1 53 . 1 1 81 81 ALA N N 15 0.841 0.035 . . . . . . 4.131 0.455 . . . . . . . . . . . . . . . 53479 1 54 . 1 1 82 82 ASP N N 15 0.781 0.014 . . . . . . 2.054 0.202 . . . . . . . . . . . . . . . 53479 1 55 . 1 1 84 84 ARG N N 15 0.867 0.008 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 56 . 1 1 85 85 ALA N N 15 0.887 0.027 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 57 . 1 1 86 86 ASN N N 15 0.933 0.019 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 58 . 1 1 87 87 THR N N 15 0.840 0.020 . . . . . . 5.772 0.363 . . . . . . . . . . . . . . . 53479 1 59 . 1 1 88 88 VAL N N 15 0.853 0.007 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 60 . 1 1 89 89 TYR N N 15 0.835 0.019 . . . . . . 5.153 0.360 . . . . . . . . . . . . . . . 53479 1 61 . 1 1 90 90 GLY N N 15 0.853 0.019 . . . . . . 1.552 0.275 . . . . . . . . . . . . . . . 53479 1 62 . 1 1 92 92 GLY N N 15 0.842 0.026 . . . . . . 1.627 0.377 . . . . . . . . . . . . . . . 53479 1 63 . 1 1 93 93 PHE N N 15 0.837 0.008 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 64 . 1 1 95 95 SER N N 15 0.921 0.022 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 65 . 1 1 98 98 HIS N N 15 0.847 0.021 . . . . . . 1.985 0.274 . . . . . . . . . . . . . . . 53479 1 66 . 1 1 99 99 LEU N N 15 0.835 0.020 . . . . . . 1.950 0.241 . . . . . . . . . . . . . . . 53479 1 67 . 1 1 100 100 SER N N 15 0.846 0.018 . . . . . . 1.203 0.263 . . . . . . . . . . . . . . . 53479 1 68 . 1 1 101 101 LYS N N 15 0.822 0.019 . . . . . . 3.552 0.309 . . . . . . . . . . . . . . . 53479 1 69 . 1 1 102 102 PHE N N 15 0.822 0.043 . . . . . . 3.001 0.525 . . . . . . . . . . . . . . . 53479 1 70 . 1 1 104 104 GLU N N 15 0.847 0.016 . . . . . . 2.221 0.206 . . . . . . . . . . . . . . . 53479 1 71 . 1 1 106 106 PHE N N 15 0.819 0.019 . . . . . . 2.795 0.263 . . . . . . . . . . . . . . . 53479 1 72 . 1 1 108 108 GLU N N 15 0.809 0.018 . . . . . . 2.795 0.226 . . . . . . . . . . . . . . . 53479 1 73 . 1 1 109 109 PHE N N 15 0.812 0.029 . . . . . . 3.210 0.385 . . . . . . . . . . . . . . . 53479 1 74 . 1 1 110 110 LYS N N 15 0.874 0.014 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 75 . 1 1 111 111 GLU N N 15 0.895 0.025 . . . . . . 1.441 0.333 . . . . . . . . . . . . . . . 53479 1 76 . 1 1 112 112 ALA N N 15 0.845 0.022 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 77 . 1 1 113 113 ALA N N 15 0.865 0.031 . . . . . . 1.397 0.377 . . . . . . . . . . . . . . . 53479 1 78 . 1 1 114 114 ARG N N 15 0.935 0.010 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 79 . 1 1 115 115 LEU N N 15 0.889 0.009 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 80 . 1 1 116 116 ALA N N 15 0.851 0.019 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 81 . 1 1 117 117 LYS N N 15 0.610 0.061 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 82 . 1 1 118 118 GLU N N 15 0.236 0.097 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 83 . 1 1 119 119 LYS N N 15 0.250 0.088 . . . . . . 0.000 0.000 . . . . . . . . . . . . . . . 53479 1 stop_ save_