data_5492 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5492 _Entry.Title ; 1H and 15N Chemical Shift Assignments for the charge reverse variant of Ribonuclease Sa "5K" (D1K, D17K, D25K, E41K, E74K) ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-08-05 _Entry.Accession_date 2002-08-05 _Entry.Last_release_date 2003-02-20 _Entry.Original_release_date 2003-02-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Douglas Laurents . V. . 5492 2 Beatrice Huyghues-Despointes . 'M. P.' . 5492 3 Marta Bruix . . . 5492 4 Richard Thurlkill . L. . 5492 5 David Schell . . . 5492 6 Stephanie Newsome . . . 5492 7 Gerald Grimsley . R. . 5492 8 Kevin Shaw . L. . 5492 9 Saul Trevino . . . 5492 10 Manuel Rico . . . 5492 11 'J. Martin' Scholtz . . . 5492 12 'C. Nick' Pace . . . 5492 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5492 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 489 5492 '15N chemical shifts' 89 5492 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 . . 2003-02-20 2002-08-05 original author . 5492 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4259 'Ribonuclease Sa' 5492 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5492 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22415474 _Citation.DOI . _Citation.PubMed_ID 12527309 _Citation.Full_citation . _Citation.Title ; Charge-Charge Interactions are Key Determinants of the pK Values of Ionizable Groups in Ribonuclease Sa (pI=3.5) and a Basic Variant (pI=10.2) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 325 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1077 _Citation.Page_last 1092 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Douglas Laurents . V. . 5492 1 2 Beatrice Huyghues-Despointes . M.P. . 5492 1 3 Marta Bruix . . . 5492 1 4 Richard Thurlkill . L. . 5492 1 5 David Schell . . . 5492 1 6 Stephanie Newsom . . . 5492 1 7 Gerald Grimsley . R. . 5492 1 8 Kevin Shaw . L. . 5492 1 9 Saul Trevino . . . 5492 1 10 Manuel Rico . . . 5492 1 11 James Briggs . M. . 5492 1 12 Jan Antosiewicz . M. . 5492 1 13 J. Scholtz . M. . 5492 1 14 C. Pace . N. . 5492 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID pK 5492 1 'electrostatic interactions' 5492 1 Coulomb 5492 1 Poisson-Boltzmann 5492 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_5K_5K_RNase_Sa _Assembly.Sf_category assembly _Assembly.Sf_framecode system_5K_5K_RNase_Sa _Assembly.Entry_ID 5492 _Assembly.ID 1 _Assembly.Name '5K Ribonuclease Sa' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5492 1 stop_ 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 '5K RNase Sa' 1 $5K_RNase_Sa . . . native . . . . . 5492 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 7 7 SG . 1 . 1 CYS 96 96 SG . . . . . . . . . . 5492 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '5K Ribonuclease Sa' system 5492 1 '5K, 5K RNase Sa' abbreviation 5492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5K_RNase_Sa _Entity.Sf_category entity _Entity.Sf_framecode 5K_RNase_Sa _Entity.Entry_ID 5492 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ribonuclease Sa' _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 ; KVSGTVCLSALPPEATKTLN LIASKGPFPYSQDGVVFQNR KSVLPTQSYGYYHEYTVITP GARTRGTRRIITGKATQEDY YTGDHYATFSLIDQTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 3A5E . "Crystal Structure Of 5k Rnase Sa" . . . . . 100.00 96 100.00 100.00 4.60e-63 . . . . 5492 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Ribonuclease Sa' common 5492 1 '5K (D1K, D17K, D25K, E41K, E74K)' variant 5492 1 '5K RNase Sa, 5K' abbreviation 5492 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 . LYS . 5492 1 2 . VAL . 5492 1 3 . SER . 5492 1 4 . GLY . 5492 1 5 . THR . 5492 1 6 . VAL . 5492 1 7 . CYS . 5492 1 8 . LEU . 5492 1 9 . SER . 5492 1 10 . ALA . 5492 1 11 . LEU . 5492 1 12 . PRO . 5492 1 13 . PRO . 5492 1 14 . GLU . 5492 1 15 . ALA . 5492 1 16 . THR . 5492 1 17 . LYS . 5492 1 18 . THR . 5492 1 19 . LEU . 5492 1 20 . ASN . 5492 1 21 . LEU . 5492 1 22 . ILE . 5492 1 23 . ALA . 5492 1 24 . SER . 5492 1 25 . LYS . 5492 1 26 . GLY . 5492 1 27 . PRO . 5492 1 28 . PHE . 5492 1 29 . PRO . 5492 1 30 . TYR . 5492 1 31 . SER . 5492 1 32 . GLN . 5492 1 33 . ASP . 5492 1 34 . GLY . 5492 1 35 . VAL . 5492 1 36 . VAL . 5492 1 37 . PHE . 5492 1 38 . GLN . 5492 1 39 . ASN . 5492 1 40 . ARG . 5492 1 41 . LYS . 5492 1 42 . SER . 5492 1 43 . VAL . 5492 1 44 . LEU . 5492 1 45 . PRO . 5492 1 46 . THR . 5492 1 47 . GLN . 5492 1 48 . SER . 5492 1 49 . TYR . 5492 1 50 . GLY . 5492 1 51 . TYR . 5492 1 52 . TYR . 5492 1 53 . HIS . 5492 1 54 . GLU . 5492 1 55 . TYR . 5492 1 56 . THR . 5492 1 57 . VAL . 5492 1 58 . ILE . 5492 1 59 . THR . 5492 1 60 . PRO . 5492 1 61 . GLY . 5492 1 62 . ALA . 5492 1 63 . ARG . 5492 1 64 . THR . 5492 1 65 . ARG . 5492 1 66 . GLY . 5492 1 67 . THR . 5492 1 68 . ARG . 5492 1 69 . ARG . 5492 1 70 . ILE . 5492 1 71 . ILE . 5492 1 72 . THR . 5492 1 73 . GLY . 5492 1 74 . LYS . 5492 1 75 . ALA . 5492 1 76 . THR . 5492 1 77 . GLN . 5492 1 78 . GLU . 5492 1 79 . ASP . 5492 1 80 . TYR . 5492 1 81 . TYR . 5492 1 82 . THR . 5492 1 83 . GLY . 5492 1 84 . ASP . 5492 1 85 . HIS . 5492 1 86 . TYR . 5492 1 87 . ALA . 5492 1 88 . THR . 5492 1 89 . PHE . 5492 1 90 . SER . 5492 1 91 . LEU . 5492 1 92 . ILE . 5492 1 93 . ASP . 5492 1 94 . GLN . 5492 1 95 . THR . 5492 1 96 . CYS . 5492 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 . LYS 1 1 5492 1 . VAL 2 2 5492 1 . SER 3 3 5492 1 . GLY 4 4 5492 1 . THR 5 5 5492 1 . VAL 6 6 5492 1 . CYS 7 7 5492 1 . LEU 8 8 5492 1 . SER 9 9 5492 1 . ALA 10 10 5492 1 . LEU 11 11 5492 1 . PRO 12 12 5492 1 . PRO 13 13 5492 1 . GLU 14 14 5492 1 . ALA 15 15 5492 1 . THR 16 16 5492 1 . LYS 17 17 5492 1 . THR 18 18 5492 1 . LEU 19 19 5492 1 . ASN 20 20 5492 1 . LEU 21 21 5492 1 . ILE 22 22 5492 1 . ALA 23 23 5492 1 . SER 24 24 5492 1 . LYS 25 25 5492 1 . GLY 26 26 5492 1 . PRO 27 27 5492 1 . PHE 28 28 5492 1 . PRO 29 29 5492 1 . TYR 30 30 5492 1 . SER 31 31 5492 1 . GLN 32 32 5492 1 . ASP 33 33 5492 1 . GLY 34 34 5492 1 . VAL 35 35 5492 1 . VAL 36 36 5492 1 . PHE 37 37 5492 1 . GLN 38 38 5492 1 . ASN 39 39 5492 1 . ARG 40 40 5492 1 . LYS 41 41 5492 1 . SER 42 42 5492 1 . VAL 43 43 5492 1 . LEU 44 44 5492 1 . PRO 45 45 5492 1 . THR 46 46 5492 1 . GLN 47 47 5492 1 . SER 48 48 5492 1 . TYR 49 49 5492 1 . GLY 50 50 5492 1 . TYR 51 51 5492 1 . TYR 52 52 5492 1 . HIS 53 53 5492 1 . GLU 54 54 5492 1 . TYR 55 55 5492 1 . THR 56 56 5492 1 . VAL 57 57 5492 1 . ILE 58 58 5492 1 . THR 59 59 5492 1 . PRO 60 60 5492 1 . GLY 61 61 5492 1 . ALA 62 62 5492 1 . ARG 63 63 5492 1 . THR 64 64 5492 1 . ARG 65 65 5492 1 . GLY 66 66 5492 1 . THR 67 67 5492 1 . ARG 68 68 5492 1 . ARG 69 69 5492 1 . ILE 70 70 5492 1 . ILE 71 71 5492 1 . THR 72 72 5492 1 . GLY 73 73 5492 1 . LYS 74 74 5492 1 . ALA 75 75 5492 1 . THR 76 76 5492 1 . GLN 77 77 5492 1 . GLU 78 78 5492 1 . ASP 79 79 5492 1 . TYR 80 80 5492 1 . TYR 81 81 5492 1 . THR 82 82 5492 1 . GLY 83 83 5492 1 . ASP 84 84 5492 1 . HIS 85 85 5492 1 . TYR 86 86 5492 1 . ALA 87 87 5492 1 . THR 88 88 5492 1 . PHE 89 89 5492 1 . SER 90 90 5492 1 . LEU 91 91 5492 1 . ILE 92 92 5492 1 . ASP 93 93 5492 1 . GLN 94 94 5492 1 . THR 95 95 5492 1 . CYS 96 96 5492 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5492 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5K_RNase_Sa . 1894 . . 'Streptomyces aureofaciens' 'S. aureofaciens' . . Eubacteria . Streptomyces aureofaciens . . . . . . . . . . . . . . . . . . . . . 5492 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5492 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $5K_RNase_Sa . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5492 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5492 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ribonuclease Sa' '[U-13C; U-15N]' . . 1 $5K_RNase_Sa . . . 1 2 mM . . . . 5492 1 2 NaCl . . . . . . . 0.005 . . M . . . . 5492 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex_cond_1 _Sample_condition_list.Entry_ID 5492 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 0.1 n/a 5492 1 temperature 303 1 K 5492 1 'ionic strength' 0.005 0.003 M 5492 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5492 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5492 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 600 . . . 5492 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5492 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5492 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5492 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5492 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5492 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5492 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5492 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5492 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 5492 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5492 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5492 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5492 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.13 0.01 . 1 . . . . . . . . 5492 1 2 . 1 1 1 1 LYS HB2 H 1 1.96 0.01 . 1 . . . . . . . . 5492 1 3 . 1 1 1 1 LYS HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5492 1 4 . 1 1 2 2 VAL H H 1 9.09 0.01 . 1 . . . . . . . . 5492 1 5 . 1 1 2 2 VAL HA H 1 4.05 0.01 . 1 . . . . . . . . 5492 1 6 . 1 1 2 2 VAL HB H 1 2.27 0.01 . 1 . . . . . . . . 5492 1 7 . 1 1 2 2 VAL HG11 H 1 1.28 0.01 . 2 . . . . . . . . 5492 1 8 . 1 1 2 2 VAL HG12 H 1 1.28 0.01 . 2 . . . . . . . . 5492 1 9 . 1 1 2 2 VAL HG13 H 1 1.28 0.01 . 2 . . . . . . . . 5492 1 10 . 1 1 2 2 VAL HG21 H 1 1.02 0.01 . 2 . . . . . . . . 5492 1 11 . 1 1 2 2 VAL HG22 H 1 1.02 0.01 . 2 . . . . . . . . 5492 1 12 . 1 1 2 2 VAL HG23 H 1 1.02 0.01 . 2 . . . . . . . . 5492 1 13 . 1 1 2 2 VAL N N 15 125.0 0.15 . 1 . . . . . . . . 5492 1 14 . 1 1 3 3 SER H H 1 9.33 0.01 . 1 . . . . . . . . 5492 1 15 . 1 1 3 3 SER HA H 1 4.56 0.01 . 1 . . . . . . . . 5492 1 16 . 1 1 3 3 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5492 1 17 . 1 1 3 3 SER HB3 H 1 3.97 0.01 . 2 . . . . . . . . 5492 1 18 . 1 1 3 3 SER N N 15 124.1 0.15 . 1 . . . . . . . . 5492 1 19 . 1 1 4 4 GLY H H 1 7.70 0.01 . 1 . . . . . . . . 5492 1 20 . 1 1 4 4 GLY HA2 H 1 4.31 0.01 . 2 . . . . . . . . 5492 1 21 . 1 1 4 4 GLY HA3 H 1 4.08 0.01 . 2 . . . . . . . . 5492 1 22 . 1 1 4 4 GLY N N 15 108.9 0.15 . 1 . . . . . . . . 5492 1 23 . 1 1 5 5 THR H H 1 8.36 0.01 . 1 . . . . . . . . 5492 1 24 . 1 1 5 5 THR HA H 1 5.56 0.01 . 1 . . . . . . . . 5492 1 25 . 1 1 5 5 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 5492 1 26 . 1 1 5 5 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . 5492 1 27 . 1 1 5 5 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . 5492 1 28 . 1 1 5 5 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . 5492 1 29 . 1 1 5 5 THR N N 15 115.1 0.15 . 1 . . . . . . . . 5492 1 30 . 1 1 6 6 VAL H H 1 9.17 0.01 . 1 . . . . . . . . 5492 1 31 . 1 1 6 6 VAL HA H 1 4.61 0.01 . 1 . . . . . . . . 5492 1 32 . 1 1 6 6 VAL HB H 1 1.90 0.01 . 1 . . . . . . . . 5492 1 33 . 1 1 6 6 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 5492 1 34 . 1 1 6 6 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5492 1 35 . 1 1 6 6 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5492 1 36 . 1 1 6 6 VAL HG21 H 1 0.84 0.01 . 2 . . . . . . . . 5492 1 37 . 1 1 6 6 VAL HG22 H 1 0.84 0.01 . 2 . . . . . . . . 5492 1 38 . 1 1 6 6 VAL HG23 H 1 0.84 0.01 . 2 . . . . . . . . 5492 1 39 . 1 1 6 6 VAL N N 15 123.1 0.15 . 1 . . . . . . . . 5492 1 40 . 1 1 7 7 CYS H H 1 8.86 0.01 . 1 . . . . . . . . 5492 1 41 . 1 1 7 7 CYS HA H 1 4.90 0.01 . 1 . . . . . . . . 5492 1 42 . 1 1 7 7 CYS HB2 H 1 3.31 0.01 . 2 . . . . . . . . 5492 1 43 . 1 1 7 7 CYS HB3 H 1 2.63 0.01 . 2 . . . . . . . . 5492 1 44 . 1 1 7 7 CYS N N 15 125.6 0.15 . 1 . . . . . . . . 5492 1 45 . 1 1 8 8 LEU H H 1 8.53 0.01 . 1 . . . . . . . . 5492 1 46 . 1 1 8 8 LEU HA H 1 3.85 0.01 . 1 . . . . . . . . 5492 1 47 . 1 1 8 8 LEU HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5492 1 48 . 1 1 8 8 LEU HB3 H 1 1.24 0.01 . 2 . . . . . . . . 5492 1 49 . 1 1 8 8 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 5492 1 50 . 1 1 8 8 LEU HD11 H 1 0.78 0.01 . 1 . . . . . . . . 5492 1 51 . 1 1 8 8 LEU HD12 H 1 0.78 0.01 . 1 . . . . . . . . 5492 1 52 . 1 1 8 8 LEU HD13 H 1 0.78 0.01 . 1 . . . . . . . . 5492 1 53 . 1 1 8 8 LEU HD21 H 1 0.78 0.01 . 1 . . . . . . . . 5492 1 54 . 1 1 8 8 LEU HD22 H 1 0.78 0.01 . 1 . . . . . . . . 5492 1 55 . 1 1 8 8 LEU HD23 H 1 0.78 0.01 . 1 . . . . . . . . 5492 1 56 . 1 1 8 8 LEU N N 15 126.2 0.15 . 1 . . . . . . . . 5492 1 57 . 1 1 9 9 SER H H 1 9.22 0.01 . 1 . . . . . . . . 5492 1 58 . 1 1 9 9 SER HA H 1 4.06 0.01 . 1 . . . . . . . . 5492 1 59 . 1 1 9 9 SER HB2 H 1 3.93 0.01 . 1 . . . . . . . . 5492 1 60 . 1 1 9 9 SER HB3 H 1 3.93 0.01 . 1 . . . . . . . . 5492 1 61 . 1 1 9 9 SER N N 15 113.3 0.15 . 1 . . . . . . . . 5492 1 62 . 1 1 10 10 ALA H H 1 7.56 0.01 . 1 . . . . . . . . 5492 1 63 . 1 1 10 10 ALA HA H 1 4.43 0.01 . 1 . . . . . . . . 5492 1 64 . 1 1 10 10 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 5492 1 65 . 1 1 10 10 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 5492 1 66 . 1 1 10 10 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 5492 1 67 . 1 1 10 10 ALA N N 15 123.6 0.15 . 1 . . . . . . . . 5492 1 68 . 1 1 11 11 LEU H H 1 7.30 0.01 . 1 . . . . . . . . 5492 1 69 . 1 1 11 11 LEU HA H 1 4.37 0.01 . 1 . . . . . . . . 5492 1 70 . 1 1 11 11 LEU HB2 H 1 1.76 0.01 . 2 . . . . . . . . 5492 1 71 . 1 1 11 11 LEU HB3 H 1 0.83 0.01 . 2 . . . . . . . . 5492 1 72 . 1 1 11 11 LEU HG H 1 1.64 0.01 . 1 . . . . . . . . 5492 1 73 . 1 1 11 11 LEU N N 15 119.9 0.15 . 1 . . . . . . . . 5492 1 74 . 1 1 13 13 PRO HA H 1 4.37 0.01 . 1 . . . . . . . . 5492 1 75 . 1 1 14 14 GLU H H 1 8.67 0.01 . 1 . . . . . . . . 5492 1 76 . 1 1 14 14 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . 5492 1 77 . 1 1 14 14 GLU HB2 H 1 2.33 0.01 . 2 . . . . . . . . 5492 1 78 . 1 1 14 14 GLU HB3 H 1 2.18 0.01 . 2 . . . . . . . . 5492 1 79 . 1 1 14 14 GLU N N 15 117.1 0.15 . 1 . . . . . . . . 5492 1 80 . 1 1 15 15 ALA H H 1 8.56 0.01 . 1 . . . . . . . . 5492 1 81 . 1 1 15 15 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 5492 1 82 . 1 1 15 15 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5492 1 83 . 1 1 15 15 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5492 1 84 . 1 1 15 15 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5492 1 85 . 1 1 15 15 ALA N N 15 121.5 0.15 . 1 . . . . . . . . 5492 1 86 . 1 1 16 16 THR H H 1 7.09 0.01 . 1 . . . . . . . . 5492 1 87 . 1 1 16 16 THR HA H 1 4.34 0.01 . 1 . . . . . . . . 5492 1 88 . 1 1 16 16 THR HB H 1 3.84 0.01 . 1 . . . . . . . . 5492 1 89 . 1 1 16 16 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 5492 1 90 . 1 1 16 16 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 5492 1 91 . 1 1 16 16 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 5492 1 92 . 1 1 16 16 THR N N 15 113.9 0.15 . 1 . . . . . . . . 5492 1 93 . 1 1 17 17 LYS H H 1 7.00 0.01 . 1 . . . . . . . . 5492 1 94 . 1 1 17 17 LYS HA H 1 4.14 0.01 . 1 . . . . . . . . 5492 1 95 . 1 1 17 17 LYS N N 15 120.3 0.15 . 1 . . . . . . . . 5492 1 96 . 1 1 18 18 THR H H 1 8.34 0.01 . 1 . . . . . . . . 5492 1 97 . 1 1 18 18 THR HA H 1 4.25 0.01 . 1 . . . . . . . . 5492 1 98 . 1 1 18 18 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 5492 1 99 . 1 1 18 18 THR N N 15 116.2 0.15 . 1 . . . . . . . . 5492 1 100 . 1 1 19 19 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 5492 1 101 . 1 1 19 19 LEU HA H 1 3.89 0.01 . 1 . . . . . . . . 5492 1 102 . 1 1 19 19 LEU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5492 1 103 . 1 1 19 19 LEU HB3 H 1 1.46 0.01 . 2 . . . . . . . . 5492 1 104 . 1 1 19 19 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 5492 1 105 . 1 1 19 19 LEU N N 15 118.2 0.15 . 1 . . . . . . . . 5492 1 106 . 1 1 20 20 ASN H H 1 8.19 0.01 . 1 . . . . . . . . 5492 1 107 . 1 1 20 20 ASN HA H 1 4.51 0.01 . 1 . . . . . . . . 5492 1 108 . 1 1 20 20 ASN HB2 H 1 3.02 0.01 . 2 . . . . . . . . 5492 1 109 . 1 1 20 20 ASN HB3 H 1 2.86 0.01 . 2 . . . . . . . . 5492 1 110 . 1 1 20 20 ASN N N 15 119.4 0.15 . 1 . . . . . . . . 5492 1 111 . 1 1 21 21 LEU H H 1 8.18 0.01 . 1 . . . . . . . . 5492 1 112 . 1 1 21 21 LEU HA H 1 4.30 0.01 . 1 . . . . . . . . 5492 1 113 . 1 1 21 21 LEU HB2 H 1 2.17 0.01 . 1 . . . . . . . . 5492 1 114 . 1 1 21 21 LEU HB3 H 1 2.17 0.01 . 1 . . . . . . . . 5492 1 115 . 1 1 21 21 LEU HD11 H 1 1.10 0.01 . 2 . . . . . . . . 5492 1 116 . 1 1 21 21 LEU HD12 H 1 1.10 0.01 . 2 . . . . . . . . 5492 1 117 . 1 1 21 21 LEU HD13 H 1 1.10 0.01 . 2 . . . . . . . . 5492 1 118 . 1 1 21 21 LEU N N 15 122.0 0.15 . 1 . . . . . . . . 5492 1 119 . 1 1 22 22 ILE H H 1 8.65 0.01 . 1 . . . . . . . . 5492 1 120 . 1 1 22 22 ILE HA H 1 3.55 0.01 . 1 . . . . . . . . 5492 1 121 . 1 1 22 22 ILE HB H 1 1.72 0.01 . 1 . . . . . . . . 5492 1 122 . 1 1 22 22 ILE HG13 H 1 -0.85 0.01 . 1 . . . . . . . . 5492 1 123 . 1 1 22 22 ILE HG21 H 1 0.70 0.01 . 1 . . . . . . . . 5492 1 124 . 1 1 22 22 ILE HG22 H 1 0.70 0.01 . 1 . . . . . . . . 5492 1 125 . 1 1 22 22 ILE HG23 H 1 0.70 0.01 . 1 . . . . . . . . 5492 1 126 . 1 1 22 22 ILE HD11 H 1 0.30 0.01 . 1 . . . . . . . . 5492 1 127 . 1 1 22 22 ILE HD12 H 1 0.30 0.01 . 1 . . . . . . . . 5492 1 128 . 1 1 22 22 ILE HD13 H 1 0.30 0.01 . 1 . . . . . . . . 5492 1 129 . 1 1 22 22 ILE N N 15 121.2 0.15 . 1 . . . . . . . . 5492 1 130 . 1 1 23 23 ALA H H 1 7.63 0.01 . 1 . . . . . . . . 5492 1 131 . 1 1 23 23 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 5492 1 132 . 1 1 23 23 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 5492 1 133 . 1 1 23 23 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 5492 1 134 . 1 1 23 23 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 5492 1 135 . 1 1 23 23 ALA N N 15 121.7 0.15 . 1 . . . . . . . . 5492 1 136 . 1 1 24 24 SER H H 1 7.96 0.01 . 1 . . . . . . . . 5492 1 137 . 1 1 24 24 SER HA H 1 4.27 0.01 . 4 . . . . . . . . 5492 1 138 . 1 1 24 24 SER HB2 H 1 4.40 0.01 . 4 . . . . . . . . 5492 1 139 . 1 1 24 24 SER HB3 H 1 3.75 0.01 . 4 . . . . . . . . 5492 1 140 . 1 1 24 24 SER N N 15 111.3 0.15 . 1 . . . . . . . . 5492 1 141 . 1 1 25 25 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 5492 1 142 . 1 1 25 25 LYS HA H 1 3.94 0.01 . 1 . . . . . . . . 5492 1 143 . 1 1 25 25 LYS HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5492 1 144 . 1 1 25 25 LYS HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5492 1 145 . 1 1 25 25 LYS N N 15 120.6 0.15 . 1 . . . . . . . . 5492 1 146 . 1 1 26 26 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 5492 1 147 . 1 1 26 26 GLY HA2 H 1 3.59 0.01 . 2 . . . . . . . . 5492 1 148 . 1 1 26 26 GLY HA3 H 1 1.67 0.01 . 2 . . . . . . . . 5492 1 149 . 1 1 26 26 GLY N N 15 108.6 0.15 . 1 . . . . . . . . 5492 1 150 . 1 1 27 27 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . 5492 1 151 . 1 1 27 27 PRO HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5492 1 152 . 1 1 28 28 PHE H H 1 8.99 0.01 . 1 . . . . . . . . 5492 1 153 . 1 1 28 28 PHE HA H 1 5.13 0.01 . 1 . . . . . . . . 5492 1 154 . 1 1 28 28 PHE HB2 H 1 3.79 0.01 . 2 . . . . . . . . 5492 1 155 . 1 1 28 28 PHE HB3 H 1 2.99 0.01 . 2 . . . . . . . . 5492 1 156 . 1 1 28 28 PHE N N 15 120.4 0.15 . 1 . . . . . . . . 5492 1 157 . 1 1 30 30 TYR H H 1 7.61 0.01 . 1 . . . . . . . . 5492 1 158 . 1 1 30 30 TYR HA H 1 4.96 0.01 . 1 . . . . . . . . 5492 1 159 . 1 1 30 30 TYR HB2 H 1 3.44 0.01 . 2 . . . . . . . . 5492 1 160 . 1 1 30 30 TYR HB3 H 1 2.72 0.01 . 2 . . . . . . . . 5492 1 161 . 1 1 30 30 TYR N N 15 115.3 0.15 . 1 . . . . . . . . 5492 1 162 . 1 1 31 31 SER H H 1 9.27 0.01 . 1 . . . . . . . . 5492 1 163 . 1 1 31 31 SER HA H 1 4.27 0.01 . 1 . . . . . . . . 5492 1 164 . 1 1 31 31 SER HB2 H 1 4.00 0.01 . 2 . . . . . . . . 5492 1 165 . 1 1 31 31 SER HB3 H 1 4.08 0.01 . 2 . . . . . . . . 5492 1 166 . 1 1 31 31 SER N N 15 124.5 0.15 . 1 . . . . . . . . 5492 1 167 . 1 1 32 32 GLN H H 1 8.15 0.01 . 1 . . . . . . . . 5492 1 168 . 1 1 32 32 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5492 1 169 . 1 1 32 32 GLN HB2 H 1 2.20 0.01 . 2 . . . . . . . . 5492 1 170 . 1 1 32 32 GLN HB3 H 1 1.62 0.01 . 2 . . . . . . . . 5492 1 171 . 1 1 32 32 GLN HG2 H 1 2.53 0.01 . 2 . . . . . . . . 5492 1 172 . 1 1 32 32 GLN HG3 H 1 2.40 0.01 . 2 . . . . . . . . 5492 1 173 . 1 1 32 32 GLN N N 15 117.0 0.15 . 1 . . . . . . . . 5492 1 174 . 1 1 33 33 ASP H H 1 7.51 0.01 . 1 . . . . . . . . 5492 1 175 . 1 1 33 33 ASP HA H 1 4.54 0.01 . 1 . . . . . . . . 5492 1 176 . 1 1 33 33 ASP HB2 H 1 3.02 0.01 . 2 . . . . . . . . 5492 1 177 . 1 1 33 33 ASP HB3 H 1 1.98 0.01 . 2 . . . . . . . . 5492 1 178 . 1 1 33 33 ASP N N 15 120.0 0.15 . 1 . . . . . . . . 5492 1 179 . 1 1 34 34 GLY H H 1 8.72 0.01 . 1 . . . . . . . . 5492 1 180 . 1 1 34 34 GLY HA2 H 1 3.96 0.01 . 2 . . . . . . . . 5492 1 181 . 1 1 34 34 GLY HA3 H 1 2.59 0.01 . 2 . . . . . . . . 5492 1 182 . 1 1 34 34 GLY N N 15 112.6 0.15 . 1 . . . . . . . . 5492 1 183 . 1 1 35 35 VAL H H 1 7.40 0.01 . 1 . . . . . . . . 5492 1 184 . 1 1 35 35 VAL HA H 1 4.30 0.01 . 1 . . . . . . . . 5492 1 185 . 1 1 35 35 VAL HB H 1 2.38 0.01 . 1 . . . . . . . . 5492 1 186 . 1 1 35 35 VAL HG11 H 1 1.07 0.0 . 1 . . . . . . . . 5492 1 187 . 1 1 35 35 VAL HG12 H 1 1.07 0.0 . 1 . . . . . . . . 5492 1 188 . 1 1 35 35 VAL HG13 H 1 1.07 0.0 . 1 . . . . . . . . 5492 1 189 . 1 1 35 35 VAL HG21 H 1 1.07 0.01 . 1 . . . . . . . . 5492 1 190 . 1 1 35 35 VAL HG22 H 1 1.07 0.01 . 1 . . . . . . . . 5492 1 191 . 1 1 35 35 VAL HG23 H 1 1.07 0.01 . 1 . . . . . . . . 5492 1 192 . 1 1 35 35 VAL N N 15 117.6 0.15 . 1 . . . . . . . . 5492 1 193 . 1 1 36 36 VAL H H 1 8.15 0.01 . 1 . . . . . . . . 5492 1 194 . 1 1 36 36 VAL HA H 1 3.63 0.01 . 1 . . . . . . . . 5492 1 195 . 1 1 36 36 VAL HB H 1 1.76 0.01 . 1 . . . . . . . . 5492 1 196 . 1 1 36 36 VAL HG11 H 1 0.77 0.01 . 2 . . . . . . . . 5492 1 197 . 1 1 36 36 VAL HG12 H 1 0.77 0.01 . 2 . . . . . . . . 5492 1 198 . 1 1 36 36 VAL HG13 H 1 0.77 0.01 . 2 . . . . . . . . 5492 1 199 . 1 1 36 36 VAL HG21 H 1 0.16 0.01 . 2 . . . . . . . . 5492 1 200 . 1 1 36 36 VAL HG22 H 1 0.16 0.01 . 2 . . . . . . . . 5492 1 201 . 1 1 36 36 VAL HG23 H 1 0.16 0.01 . 2 . . . . . . . . 5492 1 202 . 1 1 36 36 VAL N N 15 121.8 0.15 . 1 . . . . . . . . 5492 1 203 . 1 1 37 37 PHE H H 1 8.06 0.01 . 1 . . . . . . . . 5492 1 204 . 1 1 37 37 PHE HA H 1 4.82 0.01 . 1 . . . . . . . . 5492 1 205 . 1 1 37 37 PHE HB2 H 1 2.65 0.01 . 1 . . . . . . . . 5492 1 206 . 1 1 37 37 PHE HB3 H 1 2.65 0.01 . 1 . . . . . . . . 5492 1 207 . 1 1 37 37 PHE N N 15 128.6 0.15 . 1 . . . . . . . . 5492 1 208 . 1 1 38 38 GLN H H 1 8.81 0.01 . 1 . . . . . . . . 5492 1 209 . 1 1 38 38 GLN HA H 1 3.72 0.01 . 1 . . . . . . . . 5492 1 210 . 1 1 38 38 GLN HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5492 1 211 . 1 1 38 38 GLN HB3 H 1 1.17 0.01 . 2 . . . . . . . . 5492 1 212 . 1 1 38 38 GLN HG2 H 1 2.40 0.01 . 2 . . . . . . . . 5492 1 213 . 1 1 38 38 GLN HG3 H 1 2.23 0.01 . 2 . . . . . . . . 5492 1 214 . 1 1 38 38 GLN N N 15 126.2 0.15 . 1 . . . . . . . . 5492 1 215 . 1 1 39 39 ASN H H 1 5.51 0.01 . 1 . . . . . . . . 5492 1 216 . 1 1 39 39 ASN HA H 1 3.76 0.01 . 1 . . . . . . . . 5492 1 217 . 1 1 39 39 ASN HB2 H 1 3.35 0.01 . 2 . . . . . . . . 5492 1 218 . 1 1 39 39 ASN HB3 H 1 1.59 0.01 . 2 . . . . . . . . 5492 1 219 . 1 1 39 39 ASN N N 15 113.8 0.15 . 1 . . . . . . . . 5492 1 220 . 1 1 40 40 ARG H H 1 8.32 0.01 . 1 . . . . . . . . 5492 1 221 . 1 1 40 40 ARG HA H 1 3.86 0.01 . 1 . . . . . . . . 5492 1 222 . 1 1 40 40 ARG HB2 H 1 1.73 0.01 . 2 . . . . . . . . 5492 1 223 . 1 1 40 40 ARG HB3 H 1 1.70 0.01 . 2 . . . . . . . . 5492 1 224 . 1 1 40 40 ARG HG2 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 225 . 1 1 40 40 ARG HG3 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 226 . 1 1 40 40 ARG HD2 H 1 3.13 0.01 . 1 . . . . . . . . 5492 1 227 . 1 1 40 40 ARG HD3 H 1 3.13 0.01 . 1 . . . . . . . . 5492 1 228 . 1 1 40 40 ARG HE H 1 7.11 0.01 . 1 . . . . . . . . 5492 1 229 . 1 1 40 40 ARG N N 15 118.0 0.15 . 1 . . . . . . . . 5492 1 230 . 1 1 41 41 LYS H H 1 8.22 0.01 . 1 . . . . . . . . 5492 1 231 . 1 1 41 41 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . 5492 1 232 . 1 1 41 41 LYS HB2 H 1 2.05 0.01 . 2 . . . . . . . . 5492 1 233 . 1 1 41 41 LYS HB3 H 1 1.77 0.01 . 2 . . . . . . . . 5492 1 234 . 1 1 41 41 LYS HG2 H 1 1.37 0.01 . 1 . . . . . . . . 5492 1 235 . 1 1 41 41 LYS HG3 H 1 1.37 0.01 . 1 . . . . . . . . 5492 1 236 . 1 1 41 41 LYS N N 15 116.7 0.15 . 1 . . . . . . . . 5492 1 237 . 1 1 42 42 SER H H 1 7.88 0.01 . 1 . . . . . . . . 5492 1 238 . 1 1 42 42 SER HA H 1 4.06 0.01 . 1 . . . . . . . . 5492 1 239 . 1 1 42 42 SER HB2 H 1 3.90 0.01 . 2 . . . . . . . . 5492 1 240 . 1 1 42 42 SER HB3 H 1 3.73 0.01 . 2 . . . . . . . . 5492 1 241 . 1 1 42 42 SER N N 15 111.0 0.15 . 1 . . . . . . . . 5492 1 242 . 1 1 43 43 VAL H H 1 7.67 0.01 . 1 . . . . . . . . 5492 1 243 . 1 1 43 43 VAL HA H 1 3.62 0.01 . 1 . . . . . . . . 5492 1 244 . 1 1 43 43 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 5492 1 245 . 1 1 43 43 VAL HG11 H 1 1.06 0.01 . 1 . . . . . . . . 5492 1 246 . 1 1 43 43 VAL HG12 H 1 1.06 0.01 . 1 . . . . . . . . 5492 1 247 . 1 1 43 43 VAL HG13 H 1 1.06 0.01 . 1 . . . . . . . . 5492 1 248 . 1 1 43 43 VAL HG21 H 1 1.06 0.01 . 1 . . . . . . . . 5492 1 249 . 1 1 43 43 VAL HG22 H 1 1.06 0.01 . 1 . . . . . . . . 5492 1 250 . 1 1 43 43 VAL HG23 H 1 1.06 0.01 . 1 . . . . . . . . 5492 1 251 . 1 1 43 43 VAL N N 15 117.4 0.15 . 1 . . . . . . . . 5492 1 252 . 1 1 44 44 LEU H H 1 7.77 0.01 . 1 . . . . . . . . 5492 1 253 . 1 1 44 44 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 5492 1 254 . 1 1 44 44 LEU HB2 H 1 0.74 0.01 . 2 . . . . . . . . 5492 1 255 . 1 1 44 44 LEU HB3 H 1 0.57 0.01 . 2 . . . . . . . . 5492 1 256 . 1 1 44 44 LEU HG H 1 0.22 0.01 . 1 . . . . . . . . 5492 1 257 . 1 1 44 44 LEU HD11 H 1 -0.76 0.01 . 1 . . . . . . . . 5492 1 258 . 1 1 44 44 LEU HD12 H 1 -0.76 0.01 . 1 . . . . . . . . 5492 1 259 . 1 1 44 44 LEU HD13 H 1 -0.76 0.01 . 1 . . . . . . . . 5492 1 260 . 1 1 44 44 LEU HD21 H 1 -0.76 0.01 . 1 . . . . . . . . 5492 1 261 . 1 1 44 44 LEU HD22 H 1 -0.76 0.01 . 1 . . . . . . . . 5492 1 262 . 1 1 44 44 LEU HD23 H 1 -0.76 0.01 . 1 . . . . . . . . 5492 1 263 . 1 1 44 44 LEU N N 15 118.3 0.15 . 1 . . . . . . . . 5492 1 264 . 1 1 46 46 THR H H 1 8.61 0.01 . 1 . . . . . . . . 5492 1 265 . 1 1 46 46 THR HA H 1 3.91 0.01 . 1 . . . . . . . . 5492 1 266 . 1 1 46 46 THR HB H 1 3.91 0.01 . 1 . . . . . . . . 5492 1 267 . 1 1 46 46 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 5492 1 268 . 1 1 46 46 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 5492 1 269 . 1 1 46 46 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 5492 1 270 . 1 1 46 46 THR N N 15 122.2 0.15 . 1 . . . . . . . . 5492 1 271 . 1 1 47 47 GLN H H 1 8.74 0.01 . 1 . . . . . . . . 5492 1 272 . 1 1 47 47 GLN HA H 1 4.74 0.01 . 1 . . . . . . . . 5492 1 273 . 1 1 47 47 GLN HB2 H 1 0.87 0.01 . 1 . . . . . . . . 5492 1 274 . 1 1 47 47 GLN HB3 H 1 0.87 0.01 . 1 . . . . . . . . 5492 1 275 . 1 1 47 47 GLN N N 15 126.1 0.15 . 1 . . . . . . . . 5492 1 276 . 1 1 48 48 SER H H 1 8.88 0.01 . 1 . . . . . . . . 5492 1 277 . 1 1 48 48 SER HA H 1 4.30 0.01 . 1 . . . . . . . . 5492 1 278 . 1 1 48 48 SER HB2 H 1 4.01 0.01 . 2 . . . . . . . . 5492 1 279 . 1 1 48 48 SER HB3 H 1 3.91 0.01 . 2 . . . . . . . . 5492 1 280 . 1 1 48 48 SER N N 15 116.9 0.15 . 1 . . . . . . . . 5492 1 281 . 1 1 49 49 TYR H H 1 8.81 0.01 . 1 . . . . . . . . 5492 1 282 . 1 1 49 49 TYR HA H 1 4.10 0.01 . 1 . . . . . . . . 5492 1 283 . 1 1 49 49 TYR HB2 H 1 3.17 0.01 . 2 . . . . . . . . 5492 1 284 . 1 1 49 49 TYR HB3 H 1 2.91 0.01 . 2 . . . . . . . . 5492 1 285 . 1 1 49 49 TYR N N 15 123.8 0.15 . 1 . . . . . . . . 5492 1 286 . 1 1 50 50 GLY H H 1 8.05 0.01 . 1 . . . . . . . . 5492 1 287 . 1 1 50 50 GLY HA2 H 1 4.33 0.01 . 2 . . . . . . . . 5492 1 288 . 1 1 50 50 GLY HA3 H 1 2.97 0.01 . 2 . . . . . . . . 5492 1 289 . 1 1 50 50 GLY N N 15 117.4 0.15 . 1 . . . . . . . . 5492 1 290 . 1 1 51 51 TYR H H 1 7.81 0.01 . 1 . . . . . . . . 5492 1 291 . 1 1 51 51 TYR HA H 1 3.73 0.01 . 1 . . . . . . . . 5492 1 292 . 1 1 51 51 TYR HB2 H 1 2.29 0.01 . 2 . . . . . . . . 5492 1 293 . 1 1 51 51 TYR HB3 H 1 3.07 0.01 . 2 . . . . . . . . 5492 1 294 . 1 1 51 51 TYR N N 15 121.9 0.15 . 1 . . . . . . . . 5492 1 295 . 1 1 52 52 TYR H H 1 8.38 0.01 . 1 . . . . . . . . 5492 1 296 . 1 1 52 52 TYR HA H 1 6.30 0.01 . 1 . . . . . . . . 5492 1 297 . 1 1 52 52 TYR HB2 H 1 3.46 0.01 . 2 . . . . . . . . 5492 1 298 . 1 1 52 52 TYR HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5492 1 299 . 1 1 52 52 TYR N N 15 113.1 0.15 . 1 . . . . . . . . 5492 1 300 . 1 1 53 53 HIS H H 1 8.68 0.01 . 1 . . . . . . . . 5492 1 301 . 1 1 53 53 HIS HA H 1 5.25 0.01 . 1 . . . . . . . . 5492 1 302 . 1 1 53 53 HIS HB2 H 1 3.03 0.01 . 2 . . . . . . . . 5492 1 303 . 1 1 53 53 HIS HB3 H 1 2.57 0.01 . 2 . . . . . . . . 5492 1 304 . 1 1 53 53 HIS N N 15 116.8 0.15 . 1 . . . . . . . . 5492 1 305 . 1 1 54 54 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 5492 1 306 . 1 1 54 54 GLU HA H 1 5.50 0.01 . 1 . . . . . . . . 5492 1 307 . 1 1 54 54 GLU HB2 H 1 1.96 0.01 . 1 . . . . . . . . 5492 1 308 . 1 1 54 54 GLU HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5492 1 309 . 1 1 54 54 GLU HG2 H 1 2.14 0.01 . 2 . . . . . . . . 5492 1 310 . 1 1 54 54 GLU HG3 H 1 2.06 0.01 . 2 . . . . . . . . 5492 1 311 . 1 1 54 54 GLU N N 15 118.6 0.15 . 1 . . . . . . . . 5492 1 312 . 1 1 55 55 TYR H H 1 9.11 0.01 . 1 . . . . . . . . 5492 1 313 . 1 1 55 55 TYR HA H 1 4.54 0.01 . 1 . . . . . . . . 5492 1 314 . 1 1 55 55 TYR HB2 H 1 2.88 0.01 . 2 . . . . . . . . 5492 1 315 . 1 1 55 55 TYR HB3 H 1 2.60 0.01 . 2 . . . . . . . . 5492 1 316 . 1 1 55 55 TYR N N 15 118.6 0.15 . 1 . . . . . . . . 5492 1 317 . 1 1 56 56 THR H H 1 9.56 0.01 . 1 . . . . . . . . 5492 1 318 . 1 1 56 56 THR HA H 1 3.94 0.01 . 1 . . . . . . . . 5492 1 319 . 1 1 56 56 THR HB H 1 4.41 0.01 . 1 . . . . . . . . 5492 1 320 . 1 1 56 56 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 321 . 1 1 56 56 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 322 . 1 1 56 56 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 323 . 1 1 56 56 THR N N 15 120.6 0.15 . 1 . . . . . . . . 5492 1 324 . 1 1 57 57 VAL H H 1 7.58 0.01 . 1 . . . . . . . . 5492 1 325 . 1 1 57 57 VAL HA H 1 4.28 0.01 . 1 . . . . . . . . 5492 1 326 . 1 1 57 57 VAL HB H 1 1.85 0.01 . 1 . . . . . . . . 5492 1 327 . 1 1 57 57 VAL HG11 H 1 1.14 0.01 . 2 . . . . . . . . 5492 1 328 . 1 1 57 57 VAL HG12 H 1 1.14 0.01 . 2 . . . . . . . . 5492 1 329 . 1 1 57 57 VAL HG13 H 1 1.14 0.01 . 2 . . . . . . . . 5492 1 330 . 1 1 57 57 VAL HG21 H 1 0.92 0.01 . 2 . . . . . . . . 5492 1 331 . 1 1 57 57 VAL HG22 H 1 0.92 0.01 . 2 . . . . . . . . 5492 1 332 . 1 1 57 57 VAL HG23 H 1 0.92 0.01 . 2 . . . . . . . . 5492 1 333 . 1 1 57 57 VAL N N 15 128.4 0.15 . 1 . . . . . . . . 5492 1 334 . 1 1 58 58 ILE H H 1 8.96 0.01 . 1 . . . . . . . . 5492 1 335 . 1 1 58 58 ILE HA H 1 3.95 0.01 . 1 . . . . . . . . 5492 1 336 . 1 1 58 58 ILE HB H 1 1.86 0.01 . 1 . . . . . . . . 5492 1 337 . 1 1 58 58 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 5492 1 338 . 1 1 58 58 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 5492 1 339 . 1 1 58 58 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 5492 1 340 . 1 1 58 58 ILE N N 15 129.7 0.15 . 1 . . . . . . . . 5492 1 341 . 1 1 59 59 THR H H 1 8.87 0.01 . 1 . . . . . . . . 5492 1 342 . 1 1 59 59 THR HA H 1 4.63 0.01 . 1 . . . . . . . . 5492 1 343 . 1 1 59 59 THR HB H 1 4.07 0.01 . 1 . . . . . . . . 5492 1 344 . 1 1 59 59 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 5492 1 345 . 1 1 59 59 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 5492 1 346 . 1 1 59 59 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 5492 1 347 . 1 1 59 59 THR N N 15 123.2 0.15 . 1 . . . . . . . . 5492 1 348 . 1 1 61 61 GLY H H 1 8.81 0.01 . 1 . . . . . . . . 5492 1 349 . 1 1 61 61 GLY HA2 H 1 4.23 0.01 . 2 . . . . . . . . 5492 1 350 . 1 1 61 61 GLY HA3 H 1 3.71 0.01 . 2 . . . . . . . . 5492 1 351 . 1 1 61 61 GLY N N 15 112.3 0.15 . 1 . . . . . . . . 5492 1 352 . 1 1 62 62 ALA H H 1 7.75 0.01 . 1 . . . . . . . . 5492 1 353 . 1 1 62 62 ALA HA H 1 4.50 0.01 . 1 . . . . . . . . 5492 1 354 . 1 1 62 62 ALA HB1 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 355 . 1 1 62 62 ALA HB2 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 356 . 1 1 62 62 ALA HB3 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 357 . 1 1 62 62 ALA N N 15 122.6 0.15 . 1 . . . . . . . . 5492 1 358 . 1 1 63 63 ARG H H 1 8.92 0.01 . 1 . . . . . . . . 5492 1 359 . 1 1 63 63 ARG HA H 1 4.47 0.01 . 1 . . . . . . . . 5492 1 360 . 1 1 63 63 ARG HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5492 1 361 . 1 1 63 63 ARG HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5492 1 362 . 1 1 63 63 ARG HG2 H 1 1.75 0.01 . 1 . . . . . . . . 5492 1 363 . 1 1 63 63 ARG HG3 H 1 1.75 0.01 . 1 . . . . . . . . 5492 1 364 . 1 1 63 63 ARG HD2 H 1 3.28 0.01 . 1 . . . . . . . . 5492 1 365 . 1 1 63 63 ARG HD3 H 1 3.28 0.01 . 1 . . . . . . . . 5492 1 366 . 1 1 63 63 ARG HE H 1 7.21 0.01 . 1 . . . . . . . . 5492 1 367 . 1 1 63 63 ARG N N 15 120.3 0.15 . 1 . . . . . . . . 5492 1 368 . 1 1 64 64 THR H H 1 7.35 0.01 . 1 . . . . . . . . 5492 1 369 . 1 1 64 64 THR HA H 1 4.71 0.01 . 1 . . . . . . . . 5492 1 370 . 1 1 64 64 THR HB H 1 4.61 0.01 . 1 . . . . . . . . 5492 1 371 . 1 1 64 64 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 5492 1 372 . 1 1 64 64 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 5492 1 373 . 1 1 64 64 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 5492 1 374 . 1 1 64 64 THR N N 15 108.8 0.15 . 1 . . . . . . . . 5492 1 375 . 1 1 65 65 ARG H H 1 8.38 0.01 . 1 . . . . . . . . 5492 1 376 . 1 1 65 65 ARG HA H 1 3.70 0.01 . 1 . . . . . . . . 5492 1 377 . 1 1 65 65 ARG HB2 H 1 1.61 0.01 . 2 . . . . . . . . 5492 1 378 . 1 1 65 65 ARG HB3 H 1 1.49 0.01 . 2 . . . . . . . . 5492 1 379 . 1 1 65 65 ARG HG2 H 1 1.04 0.01 . 2 . . . . . . . . 5492 1 380 . 1 1 65 65 ARG HG3 H 1 0.59 0.01 . 2 . . . . . . . . 5492 1 381 . 1 1 65 65 ARG HD2 H 1 2.84 0.01 . 2 . . . . . . . . 5492 1 382 . 1 1 65 65 ARG HD3 H 1 2.69 0.01 . 2 . . . . . . . . 5492 1 383 . 1 1 65 65 ARG HE H 1 6.66 0.01 . 1 . . . . . . . . 5492 1 384 . 1 1 65 65 ARG N N 15 116.6 0.15 . 1 . . . . . . . . 5492 1 385 . 1 1 66 66 GLY H H 1 8.35 0.01 . 1 . . . . . . . . 5492 1 386 . 1 1 66 66 GLY HA2 H 1 3.93 0.01 . 1 . . . . . . . . 5492 1 387 . 1 1 66 66 GLY HA3 H 1 3.93 0.01 . 1 . . . . . . . . 5492 1 388 . 1 1 66 66 GLY N N 15 107.0 0.15 . 1 . . . . . . . . 5492 1 389 . 1 1 67 67 THR H H 1 9.22 0.01 . 1 . . . . . . . . 5492 1 390 . 1 1 67 67 THR HA H 1 4.06 0.01 . 1 . . . . . . . . 5492 1 391 . 1 1 67 67 THR HB H 1 4.29 0.01 . 1 . . . . . . . . 5492 1 392 . 1 1 67 67 THR HG21 H 1 1.01 0.01 . 1 . . . . . . . . 5492 1 393 . 1 1 67 67 THR HG22 H 1 1.01 0.01 . 1 . . . . . . . . 5492 1 394 . 1 1 67 67 THR HG23 H 1 1.01 0.01 . 1 . . . . . . . . 5492 1 395 . 1 1 67 67 THR N N 15 111.4 0.15 . 1 . . . . . . . . 5492 1 396 . 1 1 68 68 ARG H H 1 8.50 0.01 . 1 . . . . . . . . 5492 1 397 . 1 1 68 68 ARG HA H 1 5.37 0.01 . 1 . . . . . . . . 5492 1 398 . 1 1 68 68 ARG HB2 H 1 2.30 0.01 . 1 . . . . . . . . 5492 1 399 . 1 1 68 68 ARG HB3 H 1 2.30 0.01 . 1 . . . . . . . . 5492 1 400 . 1 1 68 68 ARG HG2 H 1 1.77 0.01 . 2 . . . . . . . . 5492 1 401 . 1 1 68 68 ARG HG3 H 1 1.66 0.01 . 2 . . . . . . . . 5492 1 402 . 1 1 68 68 ARG N N 15 121.5 0.15 . 1 . . . . . . . . 5492 1 403 . 1 1 69 69 ARG H H 1 9.18 0.01 . 1 . . . . . . . . 5492 1 404 . 1 1 69 69 ARG HA H 1 5.23 0.01 . 1 . . . . . . . . 5492 1 405 . 1 1 69 69 ARG HB2 H 1 1.63 0.01 . 1 . . . . . . . . 5492 1 406 . 1 1 69 69 ARG HB3 H 1 1.41 0.01 . 1 . . . . . . . . 5492 1 407 . 1 1 69 69 ARG N N 15 123.3 0.15 . 1 . . . . . . . . 5492 1 408 . 1 1 70 70 ILE H H 1 8.91 0.01 . 1 . . . . . . . . 5492 1 409 . 1 1 70 70 ILE HA H 1 5.37 0.01 . 1 . . . . . . . . 5492 1 410 . 1 1 70 70 ILE HB H 1 1.53 0.01 . 1 . . . . . . . . 5492 1 411 . 1 1 70 70 ILE HG12 H 1 1.31 0.01 . 2 . . . . . . . . 5492 1 412 . 1 1 70 70 ILE HG13 H 1 0.88 0.01 . 4 . . . . . . . . 5492 1 413 . 1 1 70 70 ILE HG21 H 1 0.88 0.01 . 4 . . . . . . . . 5492 1 414 . 1 1 70 70 ILE HG22 H 1 0.88 0.01 . 4 . . . . . . . . 5492 1 415 . 1 1 70 70 ILE HG23 H 1 0.88 0.01 . 4 . . . . . . . . 5492 1 416 . 1 1 70 70 ILE HD11 H 1 1.85 0.01 . 1 . . . . . . . . 5492 1 417 . 1 1 70 70 ILE HD12 H 1 1.85 0.01 . 1 . . . . . . . . 5492 1 418 . 1 1 70 70 ILE HD13 H 1 1.85 0.01 . 1 . . . . . . . . 5492 1 419 . 1 1 70 70 ILE N N 15 118.3 0.15 . 1 . . . . . . . . 5492 1 420 . 1 1 71 71 ILE H H 1 9.52 0.01 . 1 . . . . . . . . 5492 1 421 . 1 1 71 71 ILE HA H 1 5.64 0.01 . 1 . . . . . . . . 5492 1 422 . 1 1 71 71 ILE HB H 1 1.74 0.01 . 1 . . . . . . . . 5492 1 423 . 1 1 71 71 ILE HG12 H 1 0.71 0.01 . 4 . . . . . . . . 5492 1 424 . 1 1 71 71 ILE HG13 H 1 0.71 0.01 . 4 . . . . . . . . 5492 1 425 . 1 1 71 71 ILE HG21 H 1 0.71 0.01 . 4 . . . . . . . . 5492 1 426 . 1 1 71 71 ILE HG22 H 1 0.71 0.01 . 4 . . . . . . . . 5492 1 427 . 1 1 71 71 ILE HG23 H 1 0.71 0.01 . 4 . . . . . . . . 5492 1 428 . 1 1 71 71 ILE HD11 H 1 0.51 0.01 . 1 . . . . . . . . 5492 1 429 . 1 1 71 71 ILE HD12 H 1 0.51 0.01 . 1 . . . . . . . . 5492 1 430 . 1 1 71 71 ILE HD13 H 1 0.51 0.01 . 1 . . . . . . . . 5492 1 431 . 1 1 71 71 ILE N N 15 128.8 0.15 . 1 . . . . . . . . 5492 1 432 . 1 1 72 72 THR H H 1 9.79 0.01 . 1 . . . . . . . . 5492 1 433 . 1 1 72 72 THR HA H 1 5.39 0.01 . 1 . . . . . . . . 5492 1 434 . 1 1 72 72 THR HB H 1 4.69 0.01 . 1 . . . . . . . . 5492 1 435 . 1 1 72 72 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 436 . 1 1 72 72 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 437 . 1 1 72 72 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 438 . 1 1 72 72 THR N N 15 117.8 0.15 . 1 . . . . . . . . 5492 1 439 . 1 1 73 73 GLY H H 1 8.94 0.01 . 1 . . . . . . . . 5492 1 440 . 1 1 73 73 GLY HA2 H 1 4.94 0.01 . 2 . . . . . . . . 5492 1 441 . 1 1 73 73 GLY HA3 H 1 3.79 0.01 . 2 . . . . . . . . 5492 1 442 . 1 1 73 73 GLY N N 15 107.6 0.15 . 1 . . . . . . . . 5492 1 443 . 1 1 74 74 LYS H H 1 5.11 0.01 . 1 . . . . . . . . 5492 1 444 . 1 1 74 74 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 5492 1 445 . 1 1 74 74 LYS HB2 H 1 1.10 0.01 . 1 . . . . . . . . 5492 1 446 . 1 1 74 74 LYS HB3 H 1 1.10 0.01 . 1 . . . . . . . . 5492 1 447 . 1 1 74 74 LYS N N 15 114.9 0.15 . 1 . . . . . . . . 5492 1 448 . 1 1 75 75 ALA H H 1 7.90 0.01 . 1 . . . . . . . . 5492 1 449 . 1 1 75 75 ALA HA H 1 4.49 0.01 . 1 . . . . . . . . 5492 1 450 . 1 1 75 75 ALA HB1 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 451 . 1 1 75 75 ALA HB2 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 452 . 1 1 75 75 ALA HB3 H 1 1.54 0.01 . 1 . . . . . . . . 5492 1 453 . 1 1 75 75 ALA N N 15 120.0 0.15 . 1 . . . . . . . . 5492 1 454 . 1 1 76 76 THR H H 1 8.33 0.01 . 1 . . . . . . . . 5492 1 455 . 1 1 76 76 THR HA H 1 3.93 0.01 . 1 . . . . . . . . 5492 1 456 . 1 1 76 76 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 5492 1 457 . 1 1 76 76 THR HG21 H 1 1.26 0.01 . 1 . . . . . . . . 5492 1 458 . 1 1 76 76 THR HG22 H 1 1.26 0.01 . 1 . . . . . . . . 5492 1 459 . 1 1 76 76 THR HG23 H 1 1.26 0.01 . 1 . . . . . . . . 5492 1 460 . 1 1 76 76 THR N N 15 116.7 0.15 . 1 . . . . . . . . 5492 1 461 . 1 1 77 77 GLN H H 1 9.12 0.01 . 1 . . . . . . . . 5492 1 462 . 1 1 77 77 GLN HA H 1 3.87 0.01 . 1 . . . . . . . . 5492 1 463 . 1 1 77 77 GLN HB2 H 1 2.16 0.01 . 1 . . . . . . . . 5492 1 464 . 1 1 77 77 GLN HB3 H 1 2.16 0.01 . 1 . . . . . . . . 5492 1 465 . 1 1 77 77 GLN HG2 H 1 2.36 0.01 . 1 . . . . . . . . 5492 1 466 . 1 1 77 77 GLN HG3 H 1 2.36 0.01 . 1 . . . . . . . . 5492 1 467 . 1 1 77 77 GLN N N 15 119.5 0.15 . 1 . . . . . . . . 5492 1 468 . 1 1 78 78 GLU H H 1 7.78 0.01 . 1 . . . . . . . . 5492 1 469 . 1 1 78 78 GLU HA H 1 4.03 0.01 . 1 . . . . . . . . 5492 1 470 . 1 1 78 78 GLU HB2 H 1 1.51 0.01 . 1 . . . . . . . . 5492 1 471 . 1 1 78 78 GLU HB3 H 1 1.51 0.01 . 1 . . . . . . . . 5492 1 472 . 1 1 78 78 GLU HG2 H 1 2.21 0.01 . 1 . . . . . . . . 5492 1 473 . 1 1 78 78 GLU HG3 H 1 2.21 0.01 . 1 . . . . . . . . 5492 1 474 . 1 1 78 78 GLU N N 15 122.5 0.15 . 1 . . . . . . . . 5492 1 475 . 1 1 79 79 ASP H H 1 7.03 0.01 . 1 . . . . . . . . 5492 1 476 . 1 1 79 79 ASP HA H 1 5.52 0.01 . 1 . . . . . . . . 5492 1 477 . 1 1 79 79 ASP HB2 H 1 2.96 0.01 . 2 . . . . . . . . 5492 1 478 . 1 1 79 79 ASP HB3 H 1 2.23 0.01 . 2 . . . . . . . . 5492 1 479 . 1 1 79 79 ASP N N 15 123.9 0.15 . 1 . . . . . . . . 5492 1 480 . 1 1 80 80 TYR H H 1 9.93 0.01 . 1 . . . . . . . . 5492 1 481 . 1 1 80 80 TYR HA H 1 5.62 0.01 . 1 . . . . . . . . 5492 1 482 . 1 1 80 80 TYR HB2 H 1 2.96 0.01 . 2 . . . . . . . . 5492 1 483 . 1 1 80 80 TYR HB3 H 1 2.79 0.01 . 2 . . . . . . . . 5492 1 484 . 1 1 80 80 TYR N N 15 120.0 0.15 . 1 . . . . . . . . 5492 1 485 . 1 1 81 81 TYR H H 1 9.67 0.01 . 1 . . . . . . . . 5492 1 486 . 1 1 81 81 TYR HA H 1 5.52 0.01 . 1 . . . . . . . . 5492 1 487 . 1 1 81 81 TYR HB2 H 1 2.85 0.01 . 2 . . . . . . . . 5492 1 488 . 1 1 81 81 TYR HB3 H 1 2.65 0.01 . 2 . . . . . . . . 5492 1 489 . 1 1 81 81 TYR N N 15 121.9 0.15 . 1 . . . . . . . . 5492 1 490 . 1 1 82 82 THR H H 1 7.93 0.01 . 1 . . . . . . . . 5492 1 491 . 1 1 82 82 THR HA H 1 4.46 0.01 . 1 . . . . . . . . 5492 1 492 . 1 1 82 82 THR HB H 1 3.14 0.01 . 1 . . . . . . . . 5492 1 493 . 1 1 82 82 THR HG21 H 1 0.65 0.01 . 1 . . . . . . . . 5492 1 494 . 1 1 82 82 THR HG22 H 1 0.65 0.01 . 1 . . . . . . . . 5492 1 495 . 1 1 82 82 THR HG23 H 1 0.65 0.01 . 1 . . . . . . . . 5492 1 496 . 1 1 82 82 THR N N 15 122.2 0.15 . 1 . . . . . . . . 5492 1 497 . 1 1 83 83 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 5492 1 498 . 1 1 83 83 GLY HA2 H 1 4.31 0.01 . 2 . . . . . . . . 5492 1 499 . 1 1 83 83 GLY HA3 H 1 3.55 0.01 . 2 . . . . . . . . 5492 1 500 . 1 1 83 83 GLY N N 15 113.5 0.15 . 1 . . . . . . . . 5492 1 501 . 1 1 84 84 ASP H H 1 8.29 0.01 . 1 . . . . . . . . 5492 1 502 . 1 1 84 84 ASP HA H 1 4.72 0.01 . 1 . . . . . . . . 5492 1 503 . 1 1 84 84 ASP HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5492 1 504 . 1 1 84 84 ASP HB3 H 1 2.31 0.01 . 2 . . . . . . . . 5492 1 505 . 1 1 84 84 ASP N N 15 122.5 0.15 . 1 . . . . . . . . 5492 1 506 . 1 1 85 85 HIS H H 1 8.97 0.01 . 1 . . . . . . . . 5492 1 507 . 1 1 85 85 HIS HA H 1 3.02 0.01 . 1 . . . . . . . . 5492 1 508 . 1 1 85 85 HIS HB2 H 1 3.78 0.01 . 2 . . . . . . . . 5492 1 509 . 1 1 85 85 HIS HB3 H 1 2.30 0.01 . 2 . . . . . . . . 5492 1 510 . 1 1 85 85 HIS N N 15 118.9 0.15 . 1 . . . . . . . . 5492 1 511 . 1 1 86 86 TYR H H 1 7.32 0.01 . 1 . . . . . . . . 5492 1 512 . 1 1 86 86 TYR HA H 1 3.32 0.01 . 1 . . . . . . . . 5492 1 513 . 1 1 86 86 TYR HB2 H 1 3.41 0.01 . 2 . . . . . . . . 5492 1 514 . 1 1 86 86 TYR HB3 H 1 3.50 0.01 . 2 . . . . . . . . 5492 1 515 . 1 1 86 86 TYR N N 15 106.7 0.15 . 1 . . . . . . . . 5492 1 516 . 1 1 87 87 ALA H H 1 7.17 0.01 . 1 . . . . . . . . 5492 1 517 . 1 1 87 87 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 5492 1 518 . 1 1 87 87 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 5492 1 519 . 1 1 87 87 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 5492 1 520 . 1 1 87 87 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 5492 1 521 . 1 1 87 87 ALA N N 15 123.5 0.15 . 1 . . . . . . . . 5492 1 522 . 1 1 88 88 THR H H 1 9.55 0.01 . 1 . . . . . . . . 5492 1 523 . 1 1 88 88 THR HA H 1 4.60 0.01 . 1 . . . . . . . . 5492 1 524 . 1 1 88 88 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 5492 1 525 . 1 1 88 88 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 526 . 1 1 88 88 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 527 . 1 1 88 88 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5492 1 528 . 1 1 88 88 THR N N 15 111.9 0.15 . 1 . . . . . . . . 5492 1 529 . 1 1 89 89 PHE H H 1 8.68 0.01 . 1 . . . . . . . . 5492 1 530 . 1 1 89 89 PHE HA H 1 5.57 0.01 . 1 . . . . . . . . 5492 1 531 . 1 1 89 89 PHE HB2 H 1 2.75 0.01 . 2 . . . . . . . . 5492 1 532 . 1 1 89 89 PHE HB3 H 1 2.57 0.01 . 2 . . . . . . . . 5492 1 533 . 1 1 89 89 PHE N N 15 117.1 0.15 . 1 . . . . . . . . 5492 1 534 . 1 1 90 90 SER H H 1 8.98 0.01 . 1 . . . . . . . . 5492 1 535 . 1 1 90 90 SER HA H 1 5.09 0.01 . 1 . . . . . . . . 5492 1 536 . 1 1 90 90 SER HB2 H 1 3.78 0.01 . 2 . . . . . . . . 5492 1 537 . 1 1 90 90 SER HB3 H 1 3.51 0.01 . 2 . . . . . . . . 5492 1 538 . 1 1 90 90 SER N N 15 114.4 0.15 . 1 . . . . . . . . 5492 1 539 . 1 1 91 91 LEU H H 1 8.79 0.01 . 1 . . . . . . . . 5492 1 540 . 1 1 91 91 LEU HA H 1 4.56 0.01 . 1 . . . . . . . . 5492 1 541 . 1 1 91 91 LEU HB2 H 1 1.98 0.01 . 1 . . . . . . . . 5492 1 542 . 1 1 91 91 LEU HB3 H 1 1.98 0.01 . 1 . . . . . . . . 5492 1 543 . 1 1 91 91 LEU HG H 1 1.56 0.01 . 1 . . . . . . . . 5492 1 544 . 1 1 91 91 LEU HD21 H 1 0.78 0.01 . 2 . . . . . . . . 5492 1 545 . 1 1 91 91 LEU HD22 H 1 0.78 0.01 . 2 . . . . . . . . 5492 1 546 . 1 1 91 91 LEU HD23 H 1 0.78 0.01 . 2 . . . . . . . . 5492 1 547 . 1 1 91 91 LEU N N 15 128.2 0.15 . 1 . . . . . . . . 5492 1 548 . 1 1 92 92 ILE H H 1 8.77 0.01 . 1 . . . . . . . . 5492 1 549 . 1 1 92 92 ILE HA H 1 4.41 0.01 . 1 . . . . . . . . 5492 1 550 . 1 1 92 92 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . 5492 1 551 . 1 1 92 92 ILE HG21 H 1 0.71 0.01 . 1 . . . . . . . . 5492 1 552 . 1 1 92 92 ILE HG22 H 1 0.71 0.01 . 1 . . . . . . . . 5492 1 553 . 1 1 92 92 ILE HG23 H 1 0.71 0.01 . 1 . . . . . . . . 5492 1 554 . 1 1 92 92 ILE N N 15 125.7 0.01 . 1 . . . . . . . . 5492 1 555 . 1 1 93 93 ASP H H 1 9.35 0.01 . 1 . . . . . . . . 5492 1 556 . 1 1 93 93 ASP HA H 1 4.96 0.01 . 1 . . . . . . . . 5492 1 557 . 1 1 93 93 ASP HB2 H 1 3.05 0.01 . 2 . . . . . . . . 5492 1 558 . 1 1 93 93 ASP HB3 H 1 2.29 0.01 . 2 . . . . . . . . 5492 1 559 . 1 1 93 93 ASP N N 15 129.5 0.15 . 1 . . . . . . . . 5492 1 560 . 1 1 94 94 GLN H H 1 9.42 0.01 . 1 . . . . . . . . 5492 1 561 . 1 1 94 94 GLN HA H 1 4.27 0.01 . 1 . . . . . . . . 5492 1 562 . 1 1 94 94 GLN HB2 H 1 1.95 0.01 . 2 . . . . . . . . 5492 1 563 . 1 1 94 94 GLN HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5492 1 564 . 1 1 94 94 GLN HG2 H 1 2.64 0.01 . 2 . . . . . . . . 5492 1 565 . 1 1 94 94 GLN HG3 H 1 2.53 0.01 . 2 . . . . . . . . 5492 1 566 . 1 1 94 94 GLN N N 15 123.3 0.15 . 1 . . . . . . . . 5492 1 567 . 1 1 95 95 THR H H 1 9.05 0.01 . 1 . . . . . . . . 5492 1 568 . 1 1 95 95 THR HA H 1 4.49 0.01 . 4 . . . . . . . . 5492 1 569 . 1 1 95 95 THR HB H 1 4.49 0.01 . 4 . . . . . . . . 5492 1 570 . 1 1 95 95 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 5492 1 571 . 1 1 95 95 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 5492 1 572 . 1 1 95 95 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 5492 1 573 . 1 1 95 95 THR N N 15 110.1 0.15 . 1 . . . . . . . . 5492 1 574 . 1 1 96 96 CYS H H 1 7.37 0.01 . 1 . . . . . . . . 5492 1 575 . 1 1 96 96 CYS HA H 1 4.89 0.01 . 1 . . . . . . . . 5492 1 576 . 1 1 96 96 CYS HB2 H 1 3.46 0.01 . 1 . . . . . . . . 5492 1 577 . 1 1 96 96 CYS HB3 H 1 3.46 0.01 . 1 . . . . . . . . 5492 1 578 . 1 1 96 96 CYS N N 15 120.1 0.15 . 1 . . . . . . . . 5492 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 139 5492 1 1 138 5492 1 1 137 5492 1 2 415 5492 1 2 414 5492 1 2 413 5492 1 2 412 5492 1 3 427 5492 1 3 426 5492 1 3 425 5492 1 3 424 5492 1 3 423 5492 1 4 569 5492 1 4 568 5492 1 stop_ save_