data_53014 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53014 _Entry.Title ; Backbone chemical shifts for TTR A25T ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-07 _Entry.Accession_date 2025-04-07 _Entry.Last_release_date 2025-04-07 _Entry.Original_release_date 2025-04-07 _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 1 _Entry.Generated_software_label $software_1 _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 Xun Sun . . . 0000-0002-8079-5530 53014 2 Jane Dyson . . . 0000-0001-6855-3398 53014 3 Peter Wright . . . 0000-0002-1368-0223 53014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 53014 '15N chemical shifts' 74 53014 '1H chemical shifts' 74 53014 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 . . 2025-05-08 . original BMRB . 53014 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53014 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38134439 _Citation.DOI 10.1021/jacs.3c10083 _Citation.Full_citation . _Citation.Title ; Probing the Dissociation Pathway of a Kinetically Labile Transthyretin Mutant. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 532 _Citation.Page_last 542 _Citation.Year 2024 _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 Xun Sun X. . . . 53014 1 2 James Ferguson J. A. . . 53014 1 3 Benjamin Leach B. I. . . 53014 1 4 Robyn Stanfield R. L. . . 53014 1 5 'H Jane' Dyson H. J. . . 53014 1 6 Peter Wright P. E. . . 53014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53014 _Assembly.ID 1 _Assembly.Name 'TTR A25T' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'TTR A25T' 1 $entity_1 . . yes native yes yes . . . 53014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53014 _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 ; GGPTGTGESKCPLMVKVLDA VRGSPTINVAVHVFRKAADD TWEPFASGKTSESGELHGLT TEEEFVEGIYKVEIDTKSYW KALGISPFHEHAEVVFTAND SGPRRYTIAALLSPYSYSTT AVVTNPKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 0 GLY . 53014 1 2 1 GLY . 53014 1 3 2 PRO . 53014 1 4 3 THR . 53014 1 5 4 GLY . 53014 1 6 5 THR . 53014 1 7 6 GLY . 53014 1 8 7 GLU . 53014 1 9 8 SER . 53014 1 10 9 LYS . 53014 1 11 10 CYS . 53014 1 12 11 PRO . 53014 1 13 12 LEU . 53014 1 14 13 MET . 53014 1 15 14 VAL . 53014 1 16 15 LYS . 53014 1 17 16 VAL . 53014 1 18 17 LEU . 53014 1 19 18 ASP . 53014 1 20 19 ALA . 53014 1 21 20 VAL . 53014 1 22 21 ARG . 53014 1 23 22 GLY . 53014 1 24 23 SER . 53014 1 25 24 PRO . 53014 1 26 25 THR . 53014 1 27 26 ILE . 53014 1 28 27 ASN . 53014 1 29 28 VAL . 53014 1 30 29 ALA . 53014 1 31 30 VAL . 53014 1 32 31 HIS . 53014 1 33 32 VAL . 53014 1 34 33 PHE . 53014 1 35 34 ARG . 53014 1 36 35 LYS . 53014 1 37 36 ALA . 53014 1 38 37 ALA . 53014 1 39 38 ASP . 53014 1 40 39 ASP . 53014 1 41 40 THR . 53014 1 42 41 TRP . 53014 1 43 42 GLU . 53014 1 44 43 PRO . 53014 1 45 44 PHE . 53014 1 46 45 ALA . 53014 1 47 46 SER . 53014 1 48 47 GLY . 53014 1 49 48 LYS . 53014 1 50 49 THR . 53014 1 51 50 SER . 53014 1 52 51 GLU . 53014 1 53 52 SER . 53014 1 54 53 GLY . 53014 1 55 54 GLU . 53014 1 56 55 LEU . 53014 1 57 56 HIS . 53014 1 58 57 GLY . 53014 1 59 58 LEU . 53014 1 60 59 THR . 53014 1 61 60 THR . 53014 1 62 61 GLU . 53014 1 63 62 GLU . 53014 1 64 63 GLU . 53014 1 65 64 PHE . 53014 1 66 65 VAL . 53014 1 67 66 GLU . 53014 1 68 67 GLY . 53014 1 69 68 ILE . 53014 1 70 69 TYR . 53014 1 71 70 LYS . 53014 1 72 71 VAL . 53014 1 73 72 GLU . 53014 1 74 73 ILE . 53014 1 75 74 ASP . 53014 1 76 75 THR . 53014 1 77 76 LYS . 53014 1 78 77 SER . 53014 1 79 78 TYR . 53014 1 80 79 TRP . 53014 1 81 80 LYS . 53014 1 82 81 ALA . 53014 1 83 82 LEU . 53014 1 84 83 GLY . 53014 1 85 84 ILE . 53014 1 86 85 SER . 53014 1 87 86 PRO . 53014 1 88 87 PHE . 53014 1 89 88 HIS . 53014 1 90 89 GLU . 53014 1 91 90 HIS . 53014 1 92 91 ALA . 53014 1 93 92 GLU . 53014 1 94 93 VAL . 53014 1 95 94 VAL . 53014 1 96 95 PHE . 53014 1 97 96 THR . 53014 1 98 97 ALA . 53014 1 99 98 ASN . 53014 1 100 99 ASP . 53014 1 101 100 SER . 53014 1 102 101 GLY . 53014 1 103 102 PRO . 53014 1 104 103 ARG . 53014 1 105 104 ARG . 53014 1 106 105 TYR . 53014 1 107 106 THR . 53014 1 108 107 ILE . 53014 1 109 108 ALA . 53014 1 110 109 ALA . 53014 1 111 110 LEU . 53014 1 112 111 LEU . 53014 1 113 112 SER . 53014 1 114 113 PRO . 53014 1 115 114 TYR . 53014 1 116 115 SER . 53014 1 117 116 TYR . 53014 1 118 117 SER . 53014 1 119 118 THR . 53014 1 120 119 THR . 53014 1 121 120 ALA . 53014 1 122 121 VAL . 53014 1 123 122 VAL . 53014 1 124 123 THR . 53014 1 125 124 ASN . 53014 1 126 125 PRO . 53014 1 127 126 LYS . 53014 1 128 127 GLU . 53014 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 53014 1 . GLY 2 2 53014 1 . PRO 3 3 53014 1 . THR 4 4 53014 1 . GLY 5 5 53014 1 . THR 6 6 53014 1 . GLY 7 7 53014 1 . GLU 8 8 53014 1 . SER 9 9 53014 1 . LYS 10 10 53014 1 . CYS 11 11 53014 1 . PRO 12 12 53014 1 . LEU 13 13 53014 1 . MET 14 14 53014 1 . VAL 15 15 53014 1 . LYS 16 16 53014 1 . VAL 17 17 53014 1 . LEU 18 18 53014 1 . ASP 19 19 53014 1 . ALA 20 20 53014 1 . VAL 21 21 53014 1 . ARG 22 22 53014 1 . GLY 23 23 53014 1 . SER 24 24 53014 1 . PRO 25 25 53014 1 . THR 26 26 53014 1 . ILE 27 27 53014 1 . ASN 28 28 53014 1 . VAL 29 29 53014 1 . ALA 30 30 53014 1 . VAL 31 31 53014 1 . HIS 32 32 53014 1 . VAL 33 33 53014 1 . PHE 34 34 53014 1 . ARG 35 35 53014 1 . LYS 36 36 53014 1 . ALA 37 37 53014 1 . ALA 38 38 53014 1 . ASP 39 39 53014 1 . ASP 40 40 53014 1 . THR 41 41 53014 1 . TRP 42 42 53014 1 . GLU 43 43 53014 1 . PRO 44 44 53014 1 . PHE 45 45 53014 1 . ALA 46 46 53014 1 . SER 47 47 53014 1 . GLY 48 48 53014 1 . LYS 49 49 53014 1 . THR 50 50 53014 1 . SER 51 51 53014 1 . GLU 52 52 53014 1 . SER 53 53 53014 1 . GLY 54 54 53014 1 . GLU 55 55 53014 1 . LEU 56 56 53014 1 . HIS 57 57 53014 1 . GLY 58 58 53014 1 . LEU 59 59 53014 1 . THR 60 60 53014 1 . THR 61 61 53014 1 . GLU 62 62 53014 1 . GLU 63 63 53014 1 . GLU 64 64 53014 1 . PHE 65 65 53014 1 . VAL 66 66 53014 1 . GLU 67 67 53014 1 . GLY 68 68 53014 1 . ILE 69 69 53014 1 . TYR 70 70 53014 1 . LYS 71 71 53014 1 . VAL 72 72 53014 1 . GLU 73 73 53014 1 . ILE 74 74 53014 1 . ASP 75 75 53014 1 . THR 76 76 53014 1 . LYS 77 77 53014 1 . SER 78 78 53014 1 . TYR 79 79 53014 1 . TRP 80 80 53014 1 . LYS 81 81 53014 1 . ALA 82 82 53014 1 . LEU 83 83 53014 1 . GLY 84 84 53014 1 . ILE 85 85 53014 1 . SER 86 86 53014 1 . PRO 87 87 53014 1 . PHE 88 88 53014 1 . HIS 89 89 53014 1 . GLU 90 90 53014 1 . HIS 91 91 53014 1 . ALA 92 92 53014 1 . GLU 93 93 53014 1 . VAL 94 94 53014 1 . VAL 95 95 53014 1 . PHE 96 96 53014 1 . THR 97 97 53014 1 . ALA 98 98 53014 1 . ASN 99 99 53014 1 . ASP 100 100 53014 1 . SER 101 101 53014 1 . GLY 102 102 53014 1 . PRO 103 103 53014 1 . ARG 104 104 53014 1 . ARG 105 105 53014 1 . TYR 106 106 53014 1 . THR 107 107 53014 1 . ILE 108 108 53014 1 . ALA 109 109 53014 1 . ALA 110 110 53014 1 . LEU 111 111 53014 1 . LEU 112 112 53014 1 . SER 113 113 53014 1 . PRO 114 114 53014 1 . TYR 115 115 53014 1 . SER 116 116 53014 1 . TYR 117 117 53014 1 . SER 118 118 53014 1 . THR 119 119 53014 1 . THR 120 120 53014 1 . ALA 121 121 53014 1 . VAL 122 122 53014 1 . VAL 123 123 53014 1 . THR 124 124 53014 1 . ASN 125 125 53014 1 . PRO 126 126 53014 1 . LYS 127 127 53014 1 . GLU 128 128 53014 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 53014 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53014 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 53014 _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' . . . Escherichia coli . . . plasmid . . pET29 . . . 53014 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53014 _Sample.ID 1 _Sample.Name A25T _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'TTR A25T' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 390 . . uM . . . . 53014 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 53014 1 3 KPi 'natural abundance' . . . . . . 10 . . mM . . . . 53014 1 4 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 53014 1 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 53014 _Sample_condition_list.ID 1 _Sample_condition_list.Name A25T _Sample_condition_list.Details '10 mM KPi, 100 mM KCl, pH 7.0' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 53014 1 pH 7 . pH 53014 1 pressure 1 . atm 53014 1 temperature 298 . K 53014 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53014 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53014 1 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 53014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Avance800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 53014 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53014 1 2 '3D HN(CO)CA' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53014 1 3 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53014 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 53014 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name A25T _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 water protons . . . . ppm 4.7 external indirect . . . . . . 53014 1 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 53014 1 N 15 water protons . . . . ppm 4.7 external indirect . . . . . . 53014 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 53014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name A25T _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' . . . 53014 1 2 '3D HN(CO)CA' . . . 53014 1 3 '2D 1H-15N TROSY' . . . 53014 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 . . 53014 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 3 3 PRO CA C 13 63.0 0.1 . 1 . . . . . 2 P CA . 53014 1 2 . 1 . 1 4 4 THR H H 1 8.27 0.01 . 1 . . . . . 3 T H . 53014 1 3 . 1 . 1 4 4 THR CA C 13 61.6 0.1 . 1 . . . . . 3 T CA . 53014 1 4 . 1 . 1 4 4 THR N N 15 114.33 0.05 . 1 . . . . . 3 T N . 53014 1 5 . 1 . 1 5 5 GLY H H 1 8.35 0.01 . 1 . . . . . 4 G H . 53014 1 6 . 1 . 1 5 5 GLY CA C 13 45.1 0.1 . 1 . . . . . 4 G CA . 53014 1 7 . 1 . 1 5 5 GLY N N 15 111.60 0.05 . 1 . . . . . 4 G N . 53014 1 8 . 1 . 1 6 6 THR H H 1 8.12 0.01 . 1 . . . . . 5 T H . 53014 1 9 . 1 . 1 6 6 THR CA C 13 61.6 0.1 . 1 . . . . . 5 T CA . 53014 1 10 . 1 . 1 6 6 THR N N 15 113.54 0.05 . 1 . . . . . 5 T N . 53014 1 11 . 1 . 1 7 7 GLY H H 1 8.43 0.01 . 1 . . . . . 6 G H . 53014 1 12 . 1 . 1 7 7 GLY CA C 13 45.0 0.1 . 1 . . . . . 6 G CA . 53014 1 13 . 1 . 1 7 7 GLY N N 15 111.59 0.05 . 1 . . . . . 6 G N . 53014 1 14 . 1 . 1 8 8 GLU H H 1 8.20 0.01 . 1 . . . . . 7 E H . 53014 1 15 . 1 . 1 8 8 GLU CA C 13 56.1 0.1 . 1 . . . . . 7 E CA . 53014 1 16 . 1 . 1 8 8 GLU N N 15 121.19 0.05 . 1 . . . . . 7 E N . 53014 1 17 . 1 . 1 9 9 SER H H 1 8.34 0.01 . 1 . . . . . 8 S H . 53014 1 18 . 1 . 1 9 9 SER CA C 13 58.1 0.1 . 1 . . . . . 8 S CA . 53014 1 19 . 1 . 1 9 9 SER N N 15 117.62 0.05 . 1 . . . . . 8 S N . 53014 1 20 . 1 . 1 10 10 LYS H H 1 8.43 0.01 . 1 . . . . . 9 K H . 53014 1 21 . 1 . 1 10 10 LYS CA C 13 55.3 0.1 . 1 . . . . . 9 K CA . 53014 1 22 . 1 . 1 10 10 LYS N N 15 123.79 0.05 . 1 . . . . . 9 K N . 53014 1 23 . 1 . 1 11 11 CYS H H 1 8.23 0.01 . 1 . . . . . 10 C H . 53014 1 24 . 1 . 1 11 11 CYS CA C 13 55.6 0.1 . 1 . . . . . 10 C CA . 53014 1 25 . 1 . 1 11 11 CYS N N 15 122.67 0.05 . 1 . . . . . 10 C N . 53014 1 26 . 1 . 1 12 12 PRO CA C 13 64.0 0.1 . 1 . . . . . 11 P CA . 53014 1 27 . 1 . 1 13 13 LEU H H 1 6.98 0.01 . 1 . . . . . 12 L H . 53014 1 28 . 1 . 1 13 13 LEU CA C 13 53.5 0.1 . 1 . . . . . 12 L CA . 53014 1 29 . 1 . 1 13 13 LEU N N 15 121.01 0.05 . 1 . . . . . 12 L N . 53014 1 30 . 1 . 1 29 29 VAL CA C 13 61.3 0.1 . 1 . . . . . 28 V CA . 53014 1 31 . 1 . 1 30 30 ALA H H 1 8.91 0.01 . 1 . . . . . 29 A H . 53014 1 32 . 1 . 1 30 30 ALA CA C 13 52.4 0.1 . 1 . . . . . 29 A CA . 53014 1 33 . 1 . 1 30 30 ALA N N 15 130.75 0.05 . 1 . . . . . 29 A N . 53014 1 34 . 1 . 1 31 31 VAL H H 1 8.34 0.01 . 1 . . . . . 30 V H . 53014 1 35 . 1 . 1 31 31 VAL CA C 13 60.2 0.1 . 1 . . . . . 30 V CA . 53014 1 36 . 1 . 1 31 31 VAL N N 15 122.33 0.05 . 1 . . . . . 30 V N . 53014 1 37 . 1 . 1 32 32 HIS H H 1 9.02 0.01 . 1 . . . . . 31 H H . 53014 1 38 . 1 . 1 32 32 HIS CA C 13 54.8 0.1 . 1 . . . . . 31 H CA . 53014 1 39 . 1 . 1 32 32 HIS N N 15 124.60 0.05 . 1 . . . . . 31 H N . 53014 1 40 . 1 . 1 33 33 VAL H H 1 9.22 0.01 . 1 . . . . . 32 V H . 53014 1 41 . 1 . 1 33 33 VAL CA C 13 59.5 0.1 . 1 . . . . . 32 V CA . 53014 1 42 . 1 . 1 33 33 VAL N N 15 122.09 0.05 . 1 . . . . . 32 V N . 53014 1 43 . 1 . 1 34 34 PHE H H 1 9.96 0.01 . 1 . . . . . 33 F H . 53014 1 44 . 1 . 1 34 34 PHE CA C 13 55.9 0.1 . 1 . . . . . 33 F CA . 53014 1 45 . 1 . 1 34 34 PHE N N 15 128.95 0.05 . 1 . . . . . 33 F N . 53014 1 46 . 1 . 1 35 35 ARG H H 1 9.53 0.01 . 1 . . . . . 34 R H . 53014 1 47 . 1 . 1 35 35 ARG CA C 13 53.9 0.1 . 1 . . . . . 34 R CA . 53014 1 48 . 1 . 1 35 35 ARG N N 15 123.13 0.05 . 1 . . . . . 34 R N . 53014 1 49 . 1 . 1 36 36 LYS H H 1 8.63 0.01 . 1 . . . . . 35 K H . 53014 1 50 . 1 . 1 36 36 LYS CA C 13 57.0 0.1 . 1 . . . . . 35 K CA . 53014 1 51 . 1 . 1 36 36 LYS N N 15 130.83 0.05 . 1 . . . . . 35 K N . 53014 1 52 . 1 . 1 37 37 ALA H H 1 8.84 0.01 . 1 . . . . . 36 A H . 53014 1 53 . 1 . 1 37 37 ALA CA C 13 50.5 0.1 . 1 . . . . . 36 A CA . 53014 1 54 . 1 . 1 37 37 ALA N N 15 131.89 0.05 . 1 . . . . . 36 A N . 53014 1 55 . 1 . 1 38 38 ALA H H 1 8.43 0.01 . 1 . . . . . 37 A H . 53014 1 56 . 1 . 1 38 38 ALA CA C 13 53.8 0.1 . 1 . . . . . 37 A CA . 53014 1 57 . 1 . 1 38 38 ALA N N 15 122.83 0.05 . 1 . . . . . 37 A N . 53014 1 58 . 1 . 1 39 39 ASP H H 1 7.72 0.01 . 1 . . . . . 38 D H . 53014 1 59 . 1 . 1 39 39 ASP CA C 13 52.8 0.1 . 1 . . . . . 38 D CA . 53014 1 60 . 1 . 1 39 39 ASP N N 15 116.19 0.05 . 1 . . . . . 38 D N . 53014 1 61 . 1 . 1 40 40 ASP H H 1 7.93 0.01 . 1 . . . . . 39 D H . 53014 1 62 . 1 . 1 40 40 ASP CA C 13 55.9 0.1 . 1 . . . . . 39 D CA . 53014 1 63 . 1 . 1 40 40 ASP N N 15 113.46 0.05 . 1 . . . . . 39 D N . 53014 1 64 . 1 . 1 41 41 THR H H 1 7.28 0.01 . 1 . . . . . 40 T H . 53014 1 65 . 1 . 1 41 41 THR CA C 13 61.2 0.1 . 1 . . . . . 40 T CA . 53014 1 66 . 1 . 1 41 41 THR N N 15 111.17 0.05 . 1 . . . . . 40 T N . 53014 1 67 . 1 . 1 42 42 TRP H H 1 8.43 0.01 . 1 . . . . . 41 W H . 53014 1 68 . 1 . 1 42 42 TRP CA C 13 55.3 0.1 . 1 . . . . . 41 W CA . 53014 1 69 . 1 . 1 42 42 TRP N N 15 120.48 0.05 . 1 . . . . . 41 W N . 53014 1 70 . 1 . 1 43 43 GLU H H 1 9.23 0.01 . 1 . . . . . 42 E H . 53014 1 71 . 1 . 1 43 43 GLU CA C 13 52.8 0.1 . 1 . . . . . 42 E CA . 53014 1 72 . 1 . 1 43 43 GLU N N 15 127.13 0.05 . 1 . . . . . 42 E N . 53014 1 73 . 1 . 1 44 44 PRO CA C 13 64.5 0.1 . 1 . . . . . 43 P CA . 53014 1 74 . 1 . 1 45 45 PHE H H 1 8.85 0.01 . 1 . . . . . 44 F H . 53014 1 75 . 1 . 1 45 45 PHE CA C 13 58.8 0.1 . 1 . . . . . 44 F CA . 53014 1 76 . 1 . 1 45 45 PHE N N 15 125.74 0.05 . 1 . . . . . 44 F N . 53014 1 77 . 1 . 1 46 46 ALA H H 1 7.93 0.01 . 1 . . . . . 45 A H . 53014 1 78 . 1 . 1 46 46 ALA CA C 13 52.0 0.1 . 1 . . . . . 45 A CA . 53014 1 79 . 1 . 1 46 46 ALA N N 15 119.32 0.05 . 1 . . . . . 45 A N . 53014 1 80 . 1 . 1 47 47 SER H H 1 8.58 0.01 . 1 . . . . . 46 S H . 53014 1 81 . 1 . 1 47 47 SER CA C 13 57.5 0.1 . 1 . . . . . 46 S CA . 53014 1 82 . 1 . 1 47 47 SER N N 15 113.79 0.05 . 1 . . . . . 46 S N . 53014 1 83 . 1 . 1 48 48 GLY H H 1 8.42 0.01 . 1 . . . . . 47 G H . 53014 1 84 . 1 . 1 48 48 GLY CA C 13 45.3 0.1 . 1 . . . . . 47 G CA . 53014 1 85 . 1 . 1 48 48 GLY N N 15 107.24 0.05 . 1 . . . . . 47 G N . 53014 1 86 . 1 . 1 49 49 LYS H H 1 8.51 0.01 . 1 . . . . . 48 K H . 53014 1 87 . 1 . 1 49 49 LYS CA C 13 53.4 0.1 . 1 . . . . . 48 K CA . 53014 1 88 . 1 . 1 49 49 LYS N N 15 120.59 0.05 . 1 . . . . . 48 K N . 53014 1 89 . 1 . 1 50 50 THR H H 1 8.62 0.01 . 1 . . . . . 49 T H . 53014 1 90 . 1 . 1 50 50 THR CA C 13 62.0 0.1 . 1 . . . . . 49 T CA . 53014 1 91 . 1 . 1 50 50 THR N N 15 112.07 0.05 . 1 . . . . . 49 T N . 53014 1 92 . 1 . 1 61 61 THR H H 1 8.49 0.01 . 1 . . . . . 60 T H . 53014 1 93 . 1 . 1 61 61 THR CA C 13 59.2 0.1 . 1 . . . . . 60 T CA . 53014 1 94 . 1 . 1 61 61 THR N N 15 112.38 0.05 . 1 . . . . . 60 T N . 53014 1 95 . 1 . 1 62 62 GLU H H 1 9.08 0.01 . 1 . . . . . 61 E H . 53014 1 96 . 1 . 1 62 62 GLU CA C 13 59.5 0.1 . 1 . . . . . 61 E CA . 53014 1 97 . 1 . 1 62 62 GLU N N 15 121.37 0.05 . 1 . . . . . 61 E N . 53014 1 98 . 1 . 1 63 63 GLU H H 1 8.67 0.01 . 1 . . . . . 62 E H . 53014 1 99 . 1 . 1 63 63 GLU CA C 13 59.0 0.1 . 1 . . . . . 62 E CA . 53014 1 100 . 1 . 1 63 63 GLU N N 15 116.66 0.05 . 1 . . . . . 62 E N . 53014 1 101 . 1 . 1 64 64 GLU H H 1 7.22 0.01 . 1 . . . . . 63 E H . 53014 1 102 . 1 . 1 64 64 GLU CA C 13 56.6 0.1 . 1 . . . . . 63 E CA . 53014 1 103 . 1 . 1 64 64 GLU N N 15 115.99 0.05 . 1 . . . . . 63 E N . 53014 1 104 . 1 . 1 65 65 PHE H H 1 7.86 0.01 . 1 . . . . . 64 F H . 53014 1 105 . 1 . 1 65 65 PHE CA C 13 54.7 0.1 . 1 . . . . . 64 F CA . 53014 1 106 . 1 . 1 65 65 PHE N N 15 124.22 0.05 . 1 . . . . . 64 F N . 53014 1 107 . 1 . 1 66 66 VAL H H 1 7.13 0.01 . 1 . . . . . 65 V H . 53014 1 108 . 1 . 1 66 66 VAL CA C 13 59.9 0.1 . 1 . . . . . 65 V CA . 53014 1 109 . 1 . 1 66 66 VAL N N 15 115.62 0.05 . 1 . . . . . 65 V N . 53014 1 110 . 1 . 1 67 67 GLU H H 1 8.61 0.01 . 1 . . . . . 66 E H . 53014 1 111 . 1 . 1 67 67 GLU CA C 13 56.5 0.1 . 1 . . . . . 66 E CA . 53014 1 112 . 1 . 1 67 67 GLU N N 15 122.24 0.05 . 1 . . . . . 66 E N . 53014 1 113 . 1 . 1 68 68 GLY H H 1 7.93 0.01 . 1 . . . . . 67 G H . 53014 1 114 . 1 . 1 68 68 GLY CA C 13 44.3 0.1 . 1 . . . . . 67 G CA . 53014 1 115 . 1 . 1 68 68 GLY N N 15 111.80 0.05 . 1 . . . . . 67 G N . 53014 1 116 . 1 . 1 69 69 ILE H H 1 8.34 0.01 . 1 . . . . . 68 I H . 53014 1 117 . 1 . 1 69 69 ILE CA C 13 60.6 0.1 . 1 . . . . . 68 I CA . 53014 1 118 . 1 . 1 69 69 ILE N N 15 121.01 0.05 . 1 . . . . . 68 I N . 53014 1 119 . 1 . 1 70 70 TYR H H 1 8.65 0.01 . 1 . . . . . 69 Y H . 53014 1 120 . 1 . 1 70 70 TYR CA C 13 55.9 0.1 . 1 . . . . . 69 Y CA . 53014 1 121 . 1 . 1 70 70 TYR N N 15 125.34 0.05 . 1 . . . . . 69 Y N . 53014 1 122 . 1 . 1 71 71 LYS H H 1 8.69 0.01 . 1 . . . . . 70 K H . 53014 1 123 . 1 . 1 71 71 LYS CA C 13 53.2 0.1 . 1 . . . . . 70 K CA . 53014 1 124 . 1 . 1 71 71 LYS N N 15 119.10 0.05 . 1 . . . . . 70 K N . 53014 1 125 . 1 . 1 72 72 VAL H H 1 9.59 0.01 . 1 . . . . . 71 V H . 53014 1 126 . 1 . 1 72 72 VAL CA C 13 60.8 0.1 . 1 . . . . . 71 V CA . 53014 1 127 . 1 . 1 72 72 VAL N N 15 127.68 0.05 . 1 . . . . . 71 V N . 53014 1 128 . 1 . 1 73 73 GLU H H 1 9.71 0.01 . 1 . . . . . 72 E H . 53014 1 129 . 1 . 1 73 73 GLU CA C 13 54.7 0.1 . 1 . . . . . 72 E CA . 53014 1 130 . 1 . 1 73 73 GLU N N 15 128.57 0.05 . 1 . . . . . 72 E N . 53014 1 131 . 1 . 1 74 74 ILE H H 1 9.17 0.01 . 1 . . . . . 73 I H . 53014 1 132 . 1 . 1 74 74 ILE CA C 13 60.0 0.1 . 1 . . . . . 73 I CA . 53014 1 133 . 1 . 1 74 74 ILE N N 15 126.22 0.05 . 1 . . . . . 73 I N . 53014 1 134 . 1 . 1 75 75 ASP H H 1 8.82 0.01 . 1 . . . . . 74 D H . 53014 1 135 . 1 . 1 75 75 ASP CA C 13 53.1 0.1 . 1 . . . . . 74 D CA . 53014 1 136 . 1 . 1 75 75 ASP N N 15 128.60 0.05 . 1 . . . . . 74 D N . 53014 1 137 . 1 . 1 76 76 THR H H 1 8.25 0.01 . 1 . . . . . 75 T H . 53014 1 138 . 1 . 1 76 76 THR CA C 13 64.2 0.1 . 1 . . . . . 75 T CA . 53014 1 139 . 1 . 1 76 76 THR N N 15 117.44 0.05 . 1 . . . . . 75 T N . 53014 1 140 . 1 . 1 77 77 LYS H H 1 7.77 0.01 . 1 . . . . . 76 K H . 53014 1 141 . 1 . 1 77 77 LYS CA C 13 60.1 0.1 . 1 . . . . . 76 K CA . 53014 1 142 . 1 . 1 77 77 LYS N N 15 125.17 0.05 . 1 . . . . . 76 K N . 53014 1 143 . 1 . 1 78 78 SER H H 1 8.02 0.01 . 1 . . . . . 77 S H . 53014 1 144 . 1 . 1 78 78 SER CA C 13 61.5 0.1 . 1 . . . . . 77 S CA . 53014 1 145 . 1 . 1 78 78 SER N N 15 113.25 0.05 . 1 . . . . . 77 S N . 53014 1 146 . 1 . 1 79 79 TYR H H 1 6.75 0.01 . 1 . . . . . 78 Y H . 53014 1 147 . 1 . 1 79 79 TYR CA C 13 60.8 0.1 . 1 . . . . . 78 Y CA . 53014 1 148 . 1 . 1 79 79 TYR N N 15 121.84 0.05 . 1 . . . . . 78 Y N . 53014 1 149 . 1 . 1 80 80 TRP H H 1 7.77 0.01 . 1 . . . . . 79 W H . 53014 1 150 . 1 . 1 80 80 TRP CA C 13 59.0 0.1 . 1 . . . . . 79 W CA . 53014 1 151 . 1 . 1 80 80 TRP N N 15 118.01 0.05 . 1 . . . . . 79 W N . 53014 1 152 . 1 . 1 81 81 LYS H H 1 8.78 0.01 . 1 . . . . . 80 K H . 53014 1 153 . 1 . 1 81 81 LYS CA C 13 59.2 0.1 . 1 . . . . . 80 K CA . 53014 1 154 . 1 . 1 81 81 LYS N N 15 118.74 0.05 . 1 . . . . . 80 K N . 53014 1 155 . 1 . 1 82 82 ALA H H 1 7.54 0.01 . 1 . . . . . 81 A H . 53014 1 156 . 1 . 1 82 82 ALA CA C 13 54.1 0.1 . 1 . . . . . 81 A CA . 53014 1 157 . 1 . 1 82 82 ALA N N 15 122.79 0.05 . 1 . . . . . 81 A N . 53014 1 158 . 1 . 1 83 83 LEU H H 1 7.28 0.01 . 1 . . . . . 82 L H . 53014 1 159 . 1 . 1 83 83 LEU CA C 13 54.2 0.1 . 1 . . . . . 82 L CA . 53014 1 160 . 1 . 1 83 83 LEU N N 15 118.11 0.05 . 1 . . . . . 82 L N . 53014 1 161 . 1 . 1 84 84 GLY H H 1 7.97 0.01 . 1 . . . . . 83 G H . 53014 1 162 . 1 . 1 84 84 GLY CA C 13 45.3 0.1 . 1 . . . . . 83 G CA . 53014 1 163 . 1 . 1 84 84 GLY N N 15 108.16 0.05 . 1 . . . . . 83 G N . 53014 1 164 . 1 . 1 85 85 ILE H H 1 7.94 0.01 . 1 . . . . . 84 I H . 53014 1 165 . 1 . 1 85 85 ILE CA C 13 59.3 0.1 . 1 . . . . . 84 I CA . 53014 1 166 . 1 . 1 85 85 ILE N N 15 123.42 0.05 . 1 . . . . . 84 I N . 53014 1 167 . 1 . 1 86 86 SER H H 1 8.49 0.01 . 1 . . . . . 85 S H . 53014 1 168 . 1 . 1 86 86 SER CA C 13 54.5 0.1 . 1 . . . . . 85 S CA . 53014 1 169 . 1 . 1 86 86 SER N N 15 122.35 0.05 . 1 . . . . . 85 S N . 53014 1 170 . 1 . 1 90 90 GLU H H 1 8.97 0.01 . 1 . . . . . 89 E H . 53014 1 171 . 1 . 1 90 90 GLU CA C 13 57.6 0.1 . 1 . . . . . 89 E CA . 53014 1 172 . 1 . 1 90 90 GLU N N 15 121.45 0.05 . 1 . . . . . 89 E N . 53014 1 173 . 1 . 1 91 91 HIS H H 1 7.32 0.01 . 1 . . . . . 90 H H . 53014 1 174 . 1 . 1 91 91 HIS CA C 13 54.4 0.1 . 1 . . . . . 90 H CA . 53014 1 175 . 1 . 1 91 91 HIS N N 15 107.30 0.05 . 1 . . . . . 90 H N . 53014 1 176 . 1 . 1 92 92 ALA H H 1 8.32 0.01 . 1 . . . . . 91 A H . 53014 1 177 . 1 . 1 92 92 ALA CA C 13 51.5 0.1 . 1 . . . . . 91 A CA . 53014 1 178 . 1 . 1 92 92 ALA N N 15 120.32 0.05 . 1 . . . . . 91 A N . 53014 1 179 . 1 . 1 95 95 VAL CA C 13 60.9 0.1 . 1 . . . . . 94 V CA . 53014 1 180 . 1 . 1 96 96 PHE H H 1 9.05 0.01 . 1 . . . . . 95 F H . 53014 1 181 . 1 . 1 96 96 PHE CA C 13 55.8 0.1 . 1 . . . . . 95 F CA . 53014 1 182 . 1 . 1 96 96 PHE N N 15 125.07 0.05 . 1 . . . . . 95 F N . 53014 1 183 . 1 . 1 97 97 THR H H 1 8.71 0.01 . 1 . . . . . 96 T H . 53014 1 184 . 1 . 1 97 97 THR CA C 13 62.8 0.1 . 1 . . . . . 96 T CA . 53014 1 185 . 1 . 1 97 97 THR N N 15 119.11 0.05 . 1 . . . . . 96 T N . 53014 1 186 . 1 . 1 98 98 ALA H H 1 9.18 0.01 . 1 . . . . . 97 A H . 53014 1 187 . 1 . 1 98 98 ALA CA C 13 49.8 0.1 . 1 . . . . . 97 A CA . 53014 1 188 . 1 . 1 98 98 ALA N N 15 130.03 0.05 . 1 . . . . . 97 A N . 53014 1 189 . 1 . 1 99 99 ASN CA C 13 54.0 0.1 . 1 . . . . . 98 N CA . 53014 1 190 . 1 . 1 100 100 ASP H H 1 8.92 0.01 . 1 . . . . . 99 D H . 53014 1 191 . 1 . 1 100 100 ASP CA C 13 55.2 0.1 . 1 . . . . . 99 D CA . 53014 1 192 . 1 . 1 100 100 ASP N N 15 118.00 0.05 . 1 . . . . . 99 D N . 53014 1 193 . 1 . 1 101 101 SER H H 1 8.92 0.01 . 1 . . . . . 100 S H . 53014 1 194 . 1 . 1 101 101 SER CA C 13 57.0 0.1 . 1 . . . . . 100 S CA . 53014 1 195 . 1 . 1 101 101 SER N N 15 118.00 0.05 . 1 . . . . . 100 S N . 53014 1 196 . 1 . 1 102 102 GLY H H 1 7.15 0.01 . 1 . . . . . 101 G H . 53014 1 197 . 1 . 1 102 102 GLY CA C 13 43.3 0.1 . 1 . . . . . 101 G CA . 53014 1 198 . 1 . 1 102 102 GLY N N 15 110.59 0.05 . 1 . . . . . 101 G N . 53014 1 199 . 1 . 1 103 103 PRO CA C 13 63.4 0.1 . 1 . . . . . 102 P CA . 53014 1 200 . 1 . 1 104 104 ARG H H 1 8.38 0.01 . 1 . . . . . 103 R H . 53014 1 201 . 1 . 1 104 104 ARG CA C 13 53.1 0.1 . 1 . . . . . 103 R CA . 53014 1 202 . 1 . 1 104 104 ARG N N 15 123.34 0.05 . 1 . . . . . 103 R N . 53014 1 203 . 1 . 1 105 105 ARG H H 1 8.15 0.01 . 1 . . . . . 104 R H . 53014 1 204 . 1 . 1 105 105 ARG CA C 13 54.4 0.1 . 1 . . . . . 104 R CA . 53014 1 205 . 1 . 1 105 105 ARG N N 15 117.52 0.05 . 1 . . . . . 104 R N . 53014 1 206 . 1 . 1 106 106 TYR H H 1 8.86 0.01 . 1 . . . . . 105 Y H . 53014 1 207 . 1 . 1 106 106 TYR CA C 13 57.5 0.1 . 1 . . . . . 105 Y CA . 53014 1 208 . 1 . 1 106 106 TYR N N 15 121.71 0.05 . 1 . . . . . 105 Y N . 53014 1 209 . 1 . 1 107 107 THR H H 1 8.84 0.01 . 1 . . . . . 106 T H . 53014 1 210 . 1 . 1 107 107 THR CA C 13 61.6 0.1 . 1 . . . . . 106 T CA . 53014 1 211 . 1 . 1 107 107 THR N N 15 121.11 0.05 . 1 . . . . . 106 T N . 53014 1 212 . 1 . 1 108 108 ILE H H 1 8.86 0.01 . 1 . . . . . 107 I H . 53014 1 213 . 1 . 1 108 108 ILE CA C 13 58.3 0.1 . 1 . . . . . 107 I CA . 53014 1 214 . 1 . 1 108 108 ILE N N 15 127.93 0.05 . 1 . . . . . 107 I N . 53014 1 215 . 1 . 1 123 123 VAL H H 1 8.39 0.01 . 1 . . . . . 122 V H . 53014 1 216 . 1 . 1 123 123 VAL CA C 13 60.7 0.1 . 1 . . . . . 122 V CA . 53014 1 217 . 1 . 1 123 123 VAL N N 15 129.29 0.05 . 1 . . . . . 122 V N . 53014 1 218 . 1 . 1 124 124 THR H H 1 8.75 0.01 . 1 . . . . . 123 T H . 53014 1 219 . 1 . 1 124 124 THR CA C 13 60.0 0.1 . 1 . . . . . 123 T CA . 53014 1 220 . 1 . 1 124 124 THR N N 15 119.94 0.05 . 1 . . . . . 123 T N . 53014 1 221 . 1 . 1 125 125 ASN H H 1 8.73 0.01 . 1 . . . . . 124 N H . 53014 1 222 . 1 . 1 125 125 ASN CA C 13 50.0 0.1 . 1 . . . . . 124 N CA . 53014 1 223 . 1 . 1 125 125 ASN N N 15 121.41 0.05 . 1 . . . . . 124 N N . 53014 1 224 . 1 . 1 126 126 PRO CA C 13 63.1 0.1 . 1 . . . . . 125 P CA . 53014 1 225 . 1 . 1 127 127 LYS H H 1 8.03 0.01 . 1 . . . . . 126 K H . 53014 1 226 . 1 . 1 127 127 LYS CA C 13 55.8 0.1 . 1 . . . . . 126 K CA . 53014 1 227 . 1 . 1 127 127 LYS N N 15 120.81 0.05 . 1 . . . . . 126 K N . 53014 1 228 . 1 . 1 128 128 GLU H H 1 7.71 0.01 . 1 . . . . . 127 E H . 53014 1 229 . 1 . 1 128 128 GLU CA C 13 57.6 0.1 . 1 . . . . . 127 E CA . 53014 1 230 . 1 . 1 128 128 GLU N N 15 127.32 0.05 . 1 . . . . . 127 E N . 53014 1 stop_ save_