data_52366 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52366 _Entry.Title ; The methyl assignment of E coli Hsp90 C domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-26 _Entry.Accession_date 2024-03-26 _Entry.Last_release_date 2024-03-27 _Entry.Original_release_date 2024-03-27 _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 Xiaozhan Qu . . . . 52366 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52366 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 52366 '1H chemical shifts' 222 52366 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 . . 2024-07-22 . original BMRB . 52366 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52364 'The methyl assignment of E coli Hsp90 N domain' 52366 BMRB 52367 'The backbone assignment of disordered protein D131D' 52366 BMRB 52368 'The backbone assignment of FtsZ C-terminal disordered tail' 52366 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52366 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38890550 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for the dynamic chaperoning of disordered clients by Hsp90 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 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 Xiaozhan Qu X. . . . 52366 1 2 Shuo Zhao S. . . . 52366 1 3 Chanjuan Wan C. . . . 52366 1 4 Lei Zhu L. . . . 52366 1 5 Tuo Ji T. . . . 52366 1 6 Paolo Rossi P. . . . 52366 1 7 Junfeng Wang J. . . . 52366 1 8 Charalampos Kalodimos C. G. . . 52366 1 9 Chao Wang C. . . . 52366 1 10 Weiya Xu W. . . . 52366 1 11 Chengdong Huang C. . . . 52366 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52366 _Assembly.ID 1 _Assembly.Name 'The CTD of E coli Hsp90' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _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 'The CTD of E coli Hsp90' 1 $entity_1 . . yes native no no . . . 52366 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52366 _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 ; FIDRVKALLGERVKDVRLTH RLTDTPAIVSTDADEMSTQM AKLFAAAGQKVPEVKYIFEL NPDHVLVKRAADTEDEAKFS EWVELLLDQALLAERGTLED PNLFIRRMNQLLVS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _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 . PHE . 52366 1 2 . ILE . 52366 1 3 . ASP . 52366 1 4 . ARG . 52366 1 5 . VAL . 52366 1 6 . LYS . 52366 1 7 . ALA . 52366 1 8 . LEU . 52366 1 9 . LEU . 52366 1 10 . GLY . 52366 1 11 . GLU . 52366 1 12 . ARG . 52366 1 13 . VAL . 52366 1 14 . LYS . 52366 1 15 . ASP . 52366 1 16 . VAL . 52366 1 17 . ARG . 52366 1 18 . LEU . 52366 1 19 . THR . 52366 1 20 . HIS . 52366 1 21 . ARG . 52366 1 22 . LEU . 52366 1 23 . THR . 52366 1 24 . ASP . 52366 1 25 . THR . 52366 1 26 . PRO . 52366 1 27 . ALA . 52366 1 28 . ILE . 52366 1 29 . VAL . 52366 1 30 . SER . 52366 1 31 . THR . 52366 1 32 . ASP . 52366 1 33 . ALA . 52366 1 34 . ASP . 52366 1 35 . GLU . 52366 1 36 . MET . 52366 1 37 . SER . 52366 1 38 . THR . 52366 1 39 . GLN . 52366 1 40 . MET . 52366 1 41 . ALA . 52366 1 42 . LYS . 52366 1 43 . LEU . 52366 1 44 . PHE . 52366 1 45 . ALA . 52366 1 46 . ALA . 52366 1 47 . ALA . 52366 1 48 . GLY . 52366 1 49 . GLN . 52366 1 50 . LYS . 52366 1 51 . VAL . 52366 1 52 . PRO . 52366 1 53 . GLU . 52366 1 54 . VAL . 52366 1 55 . LYS . 52366 1 56 . TYR . 52366 1 57 . ILE . 52366 1 58 . PHE . 52366 1 59 . GLU . 52366 1 60 . LEU . 52366 1 61 . ASN . 52366 1 62 . PRO . 52366 1 63 . ASP . 52366 1 64 . HIS . 52366 1 65 . VAL . 52366 1 66 . LEU . 52366 1 67 . VAL . 52366 1 68 . LYS . 52366 1 69 . ARG . 52366 1 70 . ALA . 52366 1 71 . ALA . 52366 1 72 . ASP . 52366 1 73 . THR . 52366 1 74 . GLU . 52366 1 75 . ASP . 52366 1 76 . GLU . 52366 1 77 . ALA . 52366 1 78 . LYS . 52366 1 79 . PHE . 52366 1 80 . SER . 52366 1 81 . GLU . 52366 1 82 . TRP . 52366 1 83 . VAL . 52366 1 84 . GLU . 52366 1 85 . LEU . 52366 1 86 . LEU . 52366 1 87 . LEU . 52366 1 88 . ASP . 52366 1 89 . GLN . 52366 1 90 . ALA . 52366 1 91 . LEU . 52366 1 92 . LEU . 52366 1 93 . ALA . 52366 1 94 . GLU . 52366 1 95 . ARG . 52366 1 96 . GLY . 52366 1 97 . THR . 52366 1 98 . LEU . 52366 1 99 . GLU . 52366 1 100 . ASP . 52366 1 101 . PRO . 52366 1 102 . ASN . 52366 1 103 . LEU . 52366 1 104 . PHE . 52366 1 105 . ILE . 52366 1 106 . ARG . 52366 1 107 . ARG . 52366 1 108 . MET . 52366 1 109 . ASN . 52366 1 110 . GLN . 52366 1 111 . LEU . 52366 1 112 . LEU . 52366 1 113 . VAL . 52366 1 114 . SER . 52366 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 . PHE 1 1 52366 1 . ILE 2 2 52366 1 . ASP 3 3 52366 1 . ARG 4 4 52366 1 . VAL 5 5 52366 1 . LYS 6 6 52366 1 . ALA 7 7 52366 1 . LEU 8 8 52366 1 . LEU 9 9 52366 1 . GLY 10 10 52366 1 . GLU 11 11 52366 1 . ARG 12 12 52366 1 . VAL 13 13 52366 1 . LYS 14 14 52366 1 . ASP 15 15 52366 1 . VAL 16 16 52366 1 . ARG 17 17 52366 1 . LEU 18 18 52366 1 . THR 19 19 52366 1 . HIS 20 20 52366 1 . ARG 21 21 52366 1 . LEU 22 22 52366 1 . THR 23 23 52366 1 . ASP 24 24 52366 1 . THR 25 25 52366 1 . PRO 26 26 52366 1 . ALA 27 27 52366 1 . ILE 28 28 52366 1 . VAL 29 29 52366 1 . SER 30 30 52366 1 . THR 31 31 52366 1 . ASP 32 32 52366 1 . ALA 33 33 52366 1 . ASP 34 34 52366 1 . GLU 35 35 52366 1 . MET 36 36 52366 1 . SER 37 37 52366 1 . THR 38 38 52366 1 . GLN 39 39 52366 1 . MET 40 40 52366 1 . ALA 41 41 52366 1 . LYS 42 42 52366 1 . LEU 43 43 52366 1 . PHE 44 44 52366 1 . ALA 45 45 52366 1 . ALA 46 46 52366 1 . ALA 47 47 52366 1 . GLY 48 48 52366 1 . GLN 49 49 52366 1 . LYS 50 50 52366 1 . VAL 51 51 52366 1 . PRO 52 52 52366 1 . GLU 53 53 52366 1 . VAL 54 54 52366 1 . LYS 55 55 52366 1 . TYR 56 56 52366 1 . ILE 57 57 52366 1 . PHE 58 58 52366 1 . GLU 59 59 52366 1 . LEU 60 60 52366 1 . ASN 61 61 52366 1 . PRO 62 62 52366 1 . ASP 63 63 52366 1 . HIS 64 64 52366 1 . VAL 65 65 52366 1 . LEU 66 66 52366 1 . VAL 67 67 52366 1 . LYS 68 68 52366 1 . ARG 69 69 52366 1 . ALA 70 70 52366 1 . ALA 71 71 52366 1 . ASP 72 72 52366 1 . THR 73 73 52366 1 . GLU 74 74 52366 1 . ASP 75 75 52366 1 . GLU 76 76 52366 1 . ALA 77 77 52366 1 . LYS 78 78 52366 1 . PHE 79 79 52366 1 . SER 80 80 52366 1 . GLU 81 81 52366 1 . TRP 82 82 52366 1 . VAL 83 83 52366 1 . GLU 84 84 52366 1 . LEU 85 85 52366 1 . LEU 86 86 52366 1 . LEU 87 87 52366 1 . ASP 88 88 52366 1 . GLN 89 89 52366 1 . ALA 90 90 52366 1 . LEU 91 91 52366 1 . LEU 92 92 52366 1 . ALA 93 93 52366 1 . GLU 94 94 52366 1 . ARG 95 95 52366 1 . GLY 96 96 52366 1 . THR 97 97 52366 1 . LEU 98 98 52366 1 . GLU 99 99 52366 1 . ASP 100 100 52366 1 . PRO 101 101 52366 1 . ASN 102 102 52366 1 . LEU 103 103 52366 1 . PHE 104 104 52366 1 . ILE 105 105 52366 1 . ARG 106 106 52366 1 . ARG 107 107 52366 1 . MET 108 108 52366 1 . ASN 109 109 52366 1 . GLN 110 110 52366 1 . LEU 111 111 52366 1 . LEU 112 112 52366 1 . VAL 113 113 52366 1 . SER 114 114 52366 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 52366 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52366 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 52366 _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 . . pET16a . . . 52366 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52366 _Sample.ID 1 _Sample.Name 'The 15N, IMATLV-labeled CTD of E coli Hsp90' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'The CTD of E coli Hsp90' '[15N, IMATLV-labeled]' . . 1 $entity_1 . . 600 . . uM . . . . 52366 1 2 Phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 52366 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52366 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 52366 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The CTD of E coli Hsp90' _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 7.0 . pH 52366 1 pressure 1 . atm 52366 1 temperature 303 . K 52366 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52366 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52366 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52366 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52366 2 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 52366 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 AVANCE III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52366 _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 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52366 1 2 '3D 1H-13C NOESY' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52366 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-13C HMQC' ser . 'Time-domain (raw spectral data)' . . 52366 1 2 '3D 1H-13C NOESY' sernoe . 'Time-domain (raw spectral data)' . . 52366 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 52366 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'The methyl assignment of E coli Hsp90 C domain' _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 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 52366 1 H 1 water 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52366 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 52366 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'The methyl assignment of E coli Hsp90 C domain' _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 '2D 1H-13C HMQC' . . . 52366 1 2 '3D 1H-13C NOESY' . . . 52366 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 . . 52366 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 2 2 ILE HD11 H 1 0.6462 0.0000 . 1 . . . . . 2 ILE HD11 . 52366 1 2 . 1 . 1 2 2 ILE HD12 H 1 0.6462 0.0000 . 1 . . . . . 2 ILE HD11 . 52366 1 3 . 1 . 1 2 2 ILE HD13 H 1 0.6462 0.0000 . 1 . . . . . 2 ILE HD11 . 52366 1 4 . 1 . 1 2 2 ILE CD1 C 13 11.6851 0.0000 . 1 . . . . . 2 ILE CD1 . 52366 1 5 . 1 . 1 5 5 VAL HG11 H 1 0.4004 0.0000 . 2 . . . . . 5 VAL HG11 . 52366 1 6 . 1 . 1 5 5 VAL HG12 H 1 0.4004 0.0000 . 2 . . . . . 5 VAL HG11 . 52366 1 7 . 1 . 1 5 5 VAL HG13 H 1 0.4004 0.0000 . 2 . . . . . 5 VAL HG11 . 52366 1 8 . 1 . 1 5 5 VAL HG21 H 1 0.4671 0.0000 . 2 . . . . . 5 VAL HG21 . 52366 1 9 . 1 . 1 5 5 VAL HG22 H 1 0.4671 0.0000 . 2 . . . . . 5 VAL HG21 . 52366 1 10 . 1 . 1 5 5 VAL HG23 H 1 0.4671 0.0000 . 2 . . . . . 5 VAL HG21 . 52366 1 11 . 1 . 1 5 5 VAL CG1 C 13 23.7641 0.0000 . 1 . . . . . 5 VAL CG1 . 52366 1 12 . 1 . 1 5 5 VAL CG2 C 13 22.930 0.0000 . 1 . . . . . 5 VAL CG2 . 52366 1 13 . 1 . 1 7 7 ALA HB1 H 1 1.4787 0.0000 . 1 . . . . . 7 ALA HB1 . 52366 1 14 . 1 . 1 7 7 ALA HB2 H 1 1.4787 0.0000 . 1 . . . . . 7 ALA HB1 . 52366 1 15 . 1 . 1 7 7 ALA HB3 H 1 1.4787 0.0000 . 1 . . . . . 7 ALA HB1 . 52366 1 16 . 1 . 1 7 7 ALA CB C 13 18.0070 0.0000 . 1 . . . . . 7 ALA CB . 52366 1 17 . 1 . 1 8 8 LEU HD11 H 1 0.9768 0.0000 . 2 . . . . . 8 LEU HD11 . 52366 1 18 . 1 . 1 8 8 LEU HD12 H 1 0.9768 0.0000 . 2 . . . . . 8 LEU HD11 . 52366 1 19 . 1 . 1 8 8 LEU HD13 H 1 0.9768 0.0000 . 2 . . . . . 8 LEU HD11 . 52366 1 20 . 1 . 1 8 8 LEU HD21 H 1 1.0951 0.0000 . 2 . . . . . 8 LEU HD21 . 52366 1 21 . 1 . 1 8 8 LEU HD22 H 1 1.0951 0.0000 . 2 . . . . . 8 LEU HD21 . 52366 1 22 . 1 . 1 8 8 LEU HD23 H 1 1.0951 0.0000 . 2 . . . . . 8 LEU HD21 . 52366 1 23 . 1 . 1 8 8 LEU CD1 C 13 25.9593 0.0000 . 1 . . . . . 8 LEU CD1 . 52366 1 24 . 1 . 1 8 8 LEU CD2 C 13 23.8094 0.0000 . 1 . . . . . 8 LEU CD2 . 52366 1 25 . 1 . 1 9 9 LEU HD11 H 1 0.6342 0.0000 . 2 . . . . . 9 LEU HD11 . 52366 1 26 . 1 . 1 9 9 LEU HD12 H 1 0.6342 0.0000 . 2 . . . . . 9 LEU HD11 . 52366 1 27 . 1 . 1 9 9 LEU HD13 H 1 0.6342 0.0000 . 2 . . . . . 9 LEU HD11 . 52366 1 28 . 1 . 1 9 9 LEU HD21 H 1 0.4558 0.0000 . 2 . . . . . 9 LEU HD21 . 52366 1 29 . 1 . 1 9 9 LEU HD22 H 1 0.4558 0.0000 . 2 . . . . . 9 LEU HD21 . 52366 1 30 . 1 . 1 9 9 LEU HD23 H 1 0.4558 0.0000 . 2 . . . . . 9 LEU HD21 . 52366 1 31 . 1 . 1 9 9 LEU CD1 C 13 27.5902 0.0000 . 1 . . . . . 9 LEU CD1 . 52366 1 32 . 1 . 1 9 9 LEU CD2 C 13 26.0444 0.0000 . 1 . . . . . 9 LEU CD2 . 52366 1 33 . 1 . 1 13 13 VAL HG11 H 1 0.5959 0.0000 . 2 . . . . . 13 VAL HG11 . 52366 1 34 . 1 . 1 13 13 VAL HG12 H 1 0.5959 0.0000 . 2 . . . . . 13 VAL HG11 . 52366 1 35 . 1 . 1 13 13 VAL HG13 H 1 0.5959 0.0000 . 2 . . . . . 13 VAL HG11 . 52366 1 36 . 1 . 1 13 13 VAL HG21 H 1 0.6848 0.0000 . 2 . . . . . 13 VAL HG21 . 52366 1 37 . 1 . 1 13 13 VAL HG22 H 1 0.6848 0.0000 . 2 . . . . . 13 VAL HG21 . 52366 1 38 . 1 . 1 13 13 VAL HG23 H 1 0.6848 0.0000 . 2 . . . . . 13 VAL HG21 . 52366 1 39 . 1 . 1 13 13 VAL CG1 C 13 18.6124 0.0000 . 1 . . . . . 13 VAL CG1 . 52366 1 40 . 1 . 1 13 13 VAL CG2 C 13 22.3560 0.0000 . 1 . . . . . 13 VAL CG2 . 52366 1 41 . 1 . 1 16 16 VAL HG11 H 1 0.9928 0.0000 . 2 . . . . . 16 VAL HG11 . 52366 1 42 . 1 . 1 16 16 VAL HG12 H 1 0.9928 0.0000 . 2 . . . . . 16 VAL HG11 . 52366 1 43 . 1 . 1 16 16 VAL HG13 H 1 0.9928 0.0000 . 2 . . . . . 16 VAL HG11 . 52366 1 44 . 1 . 1 16 16 VAL HG21 H 1 0.7633 0.0000 . 2 . . . . . 16 VAL HG21 . 52366 1 45 . 1 . 1 16 16 VAL HG22 H 1 0.7633 0.0000 . 2 . . . . . 16 VAL HG21 . 52366 1 46 . 1 . 1 16 16 VAL HG23 H 1 0.7633 0.0000 . 2 . . . . . 16 VAL HG21 . 52366 1 47 . 1 . 1 16 16 VAL CG1 C 13 22.7167 0.0000 . 1 . . . . . 16 VAL CG1 . 52366 1 48 . 1 . 1 16 16 VAL CG2 C 13 21.3356 0.0000 . 1 . . . . . 16 VAL CG2 . 52366 1 49 . 1 . 1 18 18 LEU HD11 H 1 0.9435 0.0000 . 2 . . . . . 18 LEU HD11 . 52366 1 50 . 1 . 1 18 18 LEU HD12 H 1 0.9435 0.0000 . 2 . . . . . 18 LEU HD11 . 52366 1 51 . 1 . 1 18 18 LEU HD13 H 1 0.9435 0.0000 . 2 . . . . . 18 LEU HD11 . 52366 1 52 . 1 . 1 18 18 LEU HD21 H 1 0.7944 0.0000 . 2 . . . . . 18 LEU HD21 . 52366 1 53 . 1 . 1 18 18 LEU HD22 H 1 0.7944 0.0000 . 2 . . . . . 18 LEU HD21 . 52366 1 54 . 1 . 1 18 18 LEU HD23 H 1 0.7944 0.0000 . 2 . . . . . 18 LEU HD21 . 52366 1 55 . 1 . 1 18 18 LEU CD1 C 13 25.3269 0.0000 . 1 . . . . . 18 LEU CD1 . 52366 1 56 . 1 . 1 18 18 LEU CD2 C 13 22.9018 0.0000 . 1 . . . . . 18 LEU CD2 . 52366 1 57 . 1 . 1 19 19 THR HG21 H 1 0.8374 0.0000 . 1 . . . . . 19 THR HG21 . 52366 1 58 . 1 . 1 19 19 THR HG22 H 1 0.8374 0.0000 . 1 . . . . . 19 THR HG21 . 52366 1 59 . 1 . 1 19 19 THR HG23 H 1 0.8374 0.0000 . 1 . . . . . 19 THR HG21 . 52366 1 60 . 1 . 1 19 19 THR CG2 C 13 19.9732 0.0000 . 1 . . . . . 19 THR CG2 . 52366 1 61 . 1 . 1 22 22 LEU HD11 H 1 0.5665 0.0000 . 2 . . . . . 22 LEU HD11 . 52366 1 62 . 1 . 1 22 22 LEU HD12 H 1 0.5665 0.0000 . 2 . . . . . 22 LEU HD11 . 52366 1 63 . 1 . 1 22 22 LEU HD13 H 1 0.5665 0.0000 . 2 . . . . . 22 LEU HD11 . 52366 1 64 . 1 . 1 22 22 LEU HD21 H 1 0.7039 0.0000 . 2 . . . . . 22 LEU HD21 . 52366 1 65 . 1 . 1 22 22 LEU HD22 H 1 0.7039 0.0000 . 2 . . . . . 22 LEU HD21 . 52366 1 66 . 1 . 1 22 22 LEU HD23 H 1 0.7039 0.0000 . 2 . . . . . 22 LEU HD21 . 52366 1 67 . 1 . 1 22 22 LEU CD1 C 13 24.7884 0.0000 . 1 . . . . . 22 LEU CD1 . 52366 1 68 . 1 . 1 22 22 LEU CD2 C 13 22.1745 0.0000 . 1 . . . . . 22 LEU CD2 . 52366 1 69 . 1 . 1 23 23 THR HG21 H 1 1.1349 0.0000 . 1 . . . . . 23 THR HG21 . 52366 1 70 . 1 . 1 23 23 THR HG22 H 1 1.1349 0.0000 . 1 . . . . . 23 THR HG21 . 52366 1 71 . 1 . 1 23 23 THR HG23 H 1 1.1349 0.0000 . 1 . . . . . 23 THR HG21 . 52366 1 72 . 1 . 1 23 23 THR CG2 C 13 21.9681 0.0000 . 1 . . . . . 23 THR CG2 . 52366 1 73 . 1 . 1 25 25 THR HG21 H 1 1.2171 0.0000 . 1 . . . . . 25 THR HG21 . 52366 1 74 . 1 . 1 25 25 THR HG22 H 1 1.2171 0.0000 . 1 . . . . . 25 THR HG21 . 52366 1 75 . 1 . 1 25 25 THR HG23 H 1 1.2171 0.0000 . 1 . . . . . 25 THR HG21 . 52366 1 76 . 1 . 1 25 25 THR CG2 C 13 21.9442 0.0000 . 1 . . . . . 25 THR CG2 . 52366 1 77 . 1 . 1 27 27 ALA HB1 H 1 1.2281 0.0000 . 1 . . . . . 27 ALA HB1 . 52366 1 78 . 1 . 1 27 27 ALA HB2 H 1 1.2281 0.0000 . 1 . . . . . 27 ALA HB1 . 52366 1 79 . 1 . 1 27 27 ALA HB3 H 1 1.2281 0.0000 . 1 . . . . . 27 ALA HB1 . 52366 1 80 . 1 . 1 27 27 ALA CB C 13 23.5614 0.0000 . 1 . . . . . 27 ALA CB . 52366 1 81 . 1 . 1 28 28 ILE HD11 H 1 0.7577 0.0000 . 1 . . . . . 28 ILE HD11 . 52366 1 82 . 1 . 1 28 28 ILE HD12 H 1 0.7577 0.0000 . 1 . . . . . 28 ILE HD11 . 52366 1 83 . 1 . 1 28 28 ILE HD13 H 1 0.7577 0.0000 . 1 . . . . . 28 ILE HD11 . 52366 1 84 . 1 . 1 28 28 ILE CD1 C 13 14.0659 0.0000 . 1 . . . . . 28 ILE CD1 . 52366 1 85 . 1 . 1 29 29 VAL HG11 H 1 1.1114 0.0000 . 2 . . . . . 29 VAL HG11 . 52366 1 86 . 1 . 1 29 29 VAL HG12 H 1 1.1114 0.0000 . 2 . . . . . 29 VAL HG11 . 52366 1 87 . 1 . 1 29 29 VAL HG13 H 1 1.1114 0.0000 . 2 . . . . . 29 VAL HG11 . 52366 1 88 . 1 . 1 29 29 VAL HG21 H 1 0.1843 0.0000 . 2 . . . . . 29 VAL HG21 . 52366 1 89 . 1 . 1 29 29 VAL HG22 H 1 0.1843 0.0000 . 2 . . . . . 29 VAL HG21 . 52366 1 90 . 1 . 1 29 29 VAL HG23 H 1 0.1843 0.0000 . 2 . . . . . 29 VAL HG21 . 52366 1 91 . 1 . 1 29 29 VAL CG1 C 13 21.5674 0.0000 . 1 . . . . . 29 VAL CG1 . 52366 1 92 . 1 . 1 29 29 VAL CG2 C 13 17.7628 0.0000 . 1 . . . . . 29 VAL CG2 . 52366 1 93 . 1 . 1 31 31 THR HG21 H 1 1.1311 0.0000 . 1 . . . . . 31 THR HG21 . 52366 1 94 . 1 . 1 31 31 THR HG22 H 1 1.1311 0.0000 . 1 . . . . . 31 THR HG21 . 52366 1 95 . 1 . 1 31 31 THR HG23 H 1 1.1311 0.0000 . 1 . . . . . 31 THR HG21 . 52366 1 96 . 1 . 1 31 31 THR CG2 C 13 21.6725 0.0000 . 1 . . . . . 31 THR CG2 . 52366 1 97 . 1 . 1 33 33 ALA HB1 H 1 1.3670 0.0000 . 1 . . . . . 33 ALA HB1 . 52366 1 98 . 1 . 1 33 33 ALA HB2 H 1 1.3670 0.0000 . 1 . . . . . 33 ALA HB1 . 52366 1 99 . 1 . 1 33 33 ALA HB3 H 1 1.3670 0.0000 . 1 . . . . . 33 ALA HB1 . 52366 1 100 . 1 . 1 33 33 ALA CB C 13 19.103 0.0000 . 1 . . . . . 33 ALA CB . 52366 1 101 . 1 . 1 36 36 MET HE1 H 1 1.9982 0.0000 . 1 . . . . . 36 MET HE1 . 52366 1 102 . 1 . 1 36 36 MET HE2 H 1 1.9982 0.0000 . 1 . . . . . 36 MET HE1 . 52366 1 103 . 1 . 1 36 36 MET HE3 H 1 1.9982 0.0000 . 1 . . . . . 36 MET HE1 . 52366 1 104 . 1 . 1 36 36 MET CE C 13 16.8030 0.0000 . 1 . . . . . 36 MET CE . 52366 1 105 . 1 . 1 38 38 THR HG21 H 1 0.9487 0.0000 . 1 . . . . . 38 THR HG21 . 52366 1 106 . 1 . 1 38 38 THR HG22 H 1 0.9487 0.0000 . 1 . . . . . 38 THR HG21 . 52366 1 107 . 1 . 1 38 38 THR HG23 H 1 0.9487 0.0000 . 1 . . . . . 38 THR HG21 . 52366 1 108 . 1 . 1 38 38 THR CG2 C 13 19.3708 0.0000 . 1 . . . . . 38 THR CG2 . 52366 1 109 . 1 . 1 40 40 MET HE1 H 1 2.0589 0.0000 . 1 . . . . . 40 MET HE1 . 52366 1 110 . 1 . 1 40 40 MET HE2 H 1 2.0589 0.0000 . 1 . . . . . 40 MET HE1 . 52366 1 111 . 1 . 1 40 40 MET HE3 H 1 2.0589 0.0000 . 1 . . . . . 40 MET HE1 . 52366 1 112 . 1 . 1 40 40 MET CE C 13 17.0490 0.0000 . 1 . . . . . 40 MET CE . 52366 1 113 . 1 . 1 41 41 ALA HB1 H 1 1.427 0.0000 . 1 . . . . . 41 ALA HB1 . 52366 1 114 . 1 . 1 41 41 ALA HB2 H 1 1.427 0.0000 . 1 . . . . . 41 ALA HB1 . 52366 1 115 . 1 . 1 41 41 ALA HB3 H 1 1.427 0.0000 . 1 . . . . . 41 ALA HB1 . 52366 1 116 . 1 . 1 41 41 ALA CB C 13 18.3142 0.0000 . 1 . . . . . 41 ALA CB . 52366 1 117 . 1 . 1 43 43 LEU HD11 H 1 0.8510 0.0000 . 2 . . . . . 43 LEU HD11 . 52366 1 118 . 1 . 1 43 43 LEU HD12 H 1 0.8510 0.0000 . 2 . . . . . 43 LEU HD11 . 52366 1 119 . 1 . 1 43 43 LEU HD13 H 1 0.8510 0.0000 . 2 . . . . . 43 LEU HD11 . 52366 1 120 . 1 . 1 43 43 LEU HD21 H 1 0.7770 0.0000 . 2 . . . . . 43 LEU HD21 . 52366 1 121 . 1 . 1 43 43 LEU HD22 H 1 0.7770 0.0000 . 2 . . . . . 43 LEU HD21 . 52366 1 122 . 1 . 1 43 43 LEU HD23 H 1 0.7770 0.0000 . 2 . . . . . 43 LEU HD21 . 52366 1 123 . 1 . 1 43 43 LEU CD1 C 13 24.8763 0.0000 . 1 . . . . . 43 LEU CD1 . 52366 1 124 . 1 . 1 43 43 LEU CD2 C 13 23.2506 0.0000 . 1 . . . . . 43 LEU CD2 . 52366 1 125 . 1 . 1 45 45 ALA HB1 H 1 1.4435 0.0000 . 1 . . . . . 45 ALA HB1 . 52366 1 126 . 1 . 1 45 45 ALA HB2 H 1 1.4435 0.0000 . 1 . . . . . 45 ALA HB1 . 52366 1 127 . 1 . 1 45 45 ALA HB3 H 1 1.4435 0.0000 . 1 . . . . . 45 ALA HB1 . 52366 1 128 . 1 . 1 45 45 ALA CB C 13 18.5608 0.0000 . 1 . . . . . 45 ALA CB . 52366 1 129 . 1 . 1 47 47 ALA HB1 H 1 1.4371 0.0000 . 1 . . . . . 47 ALA HB1 . 52366 1 130 . 1 . 1 47 47 ALA HB2 H 1 1.4371 0.0000 . 1 . . . . . 47 ALA HB1 . 52366 1 131 . 1 . 1 47 47 ALA HB3 H 1 1.4371 0.0000 . 1 . . . . . 47 ALA HB1 . 52366 1 132 . 1 . 1 47 47 ALA CB C 13 18.8137 0.0000 . 1 . . . . . 47 ALA CB . 52366 1 133 . 1 . 1 51 51 VAL HG11 H 1 0.9239 0.0000 . 2 . . . . . 51 VAL HG11 . 52366 1 134 . 1 . 1 51 51 VAL HG12 H 1 0.9239 0.0000 . 2 . . . . . 51 VAL HG11 . 52366 1 135 . 1 . 1 51 51 VAL HG13 H 1 0.9239 0.0000 . 2 . . . . . 51 VAL HG11 . 52366 1 136 . 1 . 1 51 51 VAL HG21 H 1 0.9179 0.0000 . 2 . . . . . 51 VAL HG21 . 52366 1 137 . 1 . 1 51 51 VAL HG22 H 1 0.9179 0.0000 . 2 . . . . . 51 VAL HG21 . 52366 1 138 . 1 . 1 51 51 VAL HG23 H 1 0.9179 0.0000 . 2 . . . . . 51 VAL HG21 . 52366 1 139 . 1 . 1 51 51 VAL CG1 C 13 20.431 0.0000 . 1 . . . . . 51 VAL CG1 . 52366 1 140 . 1 . 1 51 51 VAL CG2 C 13 21.2050 0.0000 . 1 . . . . . 51 VAL CG2 . 52366 1 141 . 1 . 1 54 54 VAL HG11 H 1 1.2449 0.0000 . 2 . . . . . 54 VAL HG11 . 52366 1 142 . 1 . 1 54 54 VAL HG12 H 1 1.2449 0.0000 . 2 . . . . . 54 VAL HG11 . 52366 1 143 . 1 . 1 54 54 VAL HG13 H 1 1.2449 0.0000 . 2 . . . . . 54 VAL HG11 . 52366 1 144 . 1 . 1 54 54 VAL HG21 H 1 0.6824 0.0000 . 2 . . . . . 54 VAL HG21 . 52366 1 145 . 1 . 1 54 54 VAL HG22 H 1 0.6824 0.0000 . 2 . . . . . 54 VAL HG21 . 52366 1 146 . 1 . 1 54 54 VAL HG23 H 1 0.6824 0.0000 . 2 . . . . . 54 VAL HG21 . 52366 1 147 . 1 . 1 54 54 VAL CG1 C 13 22.0323 0.0000 . 1 . . . . . 54 VAL CG1 . 52366 1 148 . 1 . 1 54 54 VAL CG2 C 13 20.9272 0.0000 . 1 . . . . . 54 VAL CG2 . 52366 1 149 . 1 . 1 57 57 ILE HD11 H 1 0.7322 0.0000 . 1 . . . . . 57 ILE HD11 . 52366 1 150 . 1 . 1 57 57 ILE HD12 H 1 0.7322 0.0000 . 1 . . . . . 57 ILE HD11 . 52366 1 151 . 1 . 1 57 57 ILE HD13 H 1 0.7322 0.0000 . 1 . . . . . 57 ILE HD11 . 52366 1 152 . 1 . 1 57 57 ILE CD1 C 13 13.3716 0.0000 . 1 . . . . . 57 ILE CD1 . 52366 1 153 . 1 . 1 60 60 LEU HD11 H 1 0.3604 0.0000 . 2 . . . . . 60 LEU HD11 . 52366 1 154 . 1 . 1 60 60 LEU HD12 H 1 0.3604 0.0000 . 2 . . . . . 60 LEU HD11 . 52366 1 155 . 1 . 1 60 60 LEU HD13 H 1 0.3604 0.0000 . 2 . . . . . 60 LEU HD11 . 52366 1 156 . 1 . 1 60 60 LEU HD21 H 1 0.292 0.0000 . 2 . . . . . 60 LEU HD21 . 52366 1 157 . 1 . 1 60 60 LEU HD22 H 1 0.292 0.0000 . 2 . . . . . 60 LEU HD21 . 52366 1 158 . 1 . 1 60 60 LEU HD23 H 1 0.292 0.0000 . 2 . . . . . 60 LEU HD21 . 52366 1 159 . 1 . 1 60 60 LEU CD1 C 13 26.1657 0.0000 . 1 . . . . . 60 LEU CD1 . 52366 1 160 . 1 . 1 60 60 LEU CD2 C 13 25.230 0.0000 . 1 . . . . . 60 LEU CD2 . 52366 1 161 . 1 . 1 65 65 VAL HG11 H 1 0.8262 0.0000 . 2 . . . . . 65 VAL HG11 . 52366 1 162 . 1 . 1 65 65 VAL HG12 H 1 0.8262 0.0000 . 2 . . . . . 65 VAL HG11 . 52366 1 163 . 1 . 1 65 65 VAL HG13 H 1 0.8262 0.0000 . 2 . . . . . 65 VAL HG11 . 52366 1 164 . 1 . 1 65 65 VAL HG21 H 1 0.4083 0.0000 . 2 . . . . . 65 VAL HG21 . 52366 1 165 . 1 . 1 65 65 VAL HG22 H 1 0.4083 0.0000 . 2 . . . . . 65 VAL HG21 . 52366 1 166 . 1 . 1 65 65 VAL HG23 H 1 0.4083 0.0000 . 2 . . . . . 65 VAL HG21 . 52366 1 167 . 1 . 1 65 65 VAL CG1 C 13 20.9187 0.0000 . 1 . . . . . 65 VAL CG1 . 52366 1 168 . 1 . 1 65 65 VAL CG2 C 13 20.7561 0.0000 . 1 . . . . . 65 VAL CG2 . 52366 1 169 . 1 . 1 66 66 LEU HD11 H 1 0.9094 0.0000 . 2 . . . . . 66 LEU HD11 . 52366 1 170 . 1 . 1 66 66 LEU HD12 H 1 0.9094 0.0000 . 2 . . . . . 66 LEU HD11 . 52366 1 171 . 1 . 1 66 66 LEU HD13 H 1 0.9094 0.0000 . 2 . . . . . 66 LEU HD11 . 52366 1 172 . 1 . 1 66 66 LEU HD21 H 1 0.7569 0.0000 . 2 . . . . . 66 LEU HD21 . 52366 1 173 . 1 . 1 66 66 LEU HD22 H 1 0.7569 0.0000 . 2 . . . . . 66 LEU HD21 . 52366 1 174 . 1 . 1 66 66 LEU HD23 H 1 0.7569 0.0000 . 2 . . . . . 66 LEU HD21 . 52366 1 175 . 1 . 1 66 66 LEU CD1 C 13 25.7822 0.0000 . 1 . . . . . 66 LEU CD1 . 52366 1 176 . 1 . 1 66 66 LEU CD2 C 13 23.0907 0.0000 . 1 . . . . . 66 LEU CD2 . 52366 1 177 . 1 . 1 67 67 VAL HG11 H 1 0.6242 0.0000 . 2 . . . . . 67 VAL HG11 . 52366 1 178 . 1 . 1 67 67 VAL HG12 H 1 0.6242 0.0000 . 2 . . . . . 67 VAL HG11 . 52366 1 179 . 1 . 1 67 67 VAL HG13 H 1 0.6242 0.0000 . 2 . . . . . 67 VAL HG11 . 52366 1 180 . 1 . 1 67 67 VAL HG21 H 1 1.0050 0.0000 . 2 . . . . . 67 VAL HG21 . 52366 1 181 . 1 . 1 67 67 VAL HG22 H 1 1.0050 0.0000 . 2 . . . . . 67 VAL HG21 . 52366 1 182 . 1 . 1 67 67 VAL HG23 H 1 1.0050 0.0000 . 2 . . . . . 67 VAL HG21 . 52366 1 183 . 1 . 1 67 67 VAL CG1 C 13 22.4839 0.0000 . 1 . . . . . 67 VAL CG1 . 52366 1 184 . 1 . 1 67 67 VAL CG2 C 13 25.0501 0.0000 . 1 . . . . . 67 VAL CG2 . 52366 1 185 . 1 . 1 70 70 ALA HB1 H 1 1.2876 0.0000 . 1 . . . . . 70 ALA HB1 . 52366 1 186 . 1 . 1 70 70 ALA HB2 H 1 1.2876 0.0000 . 1 . . . . . 70 ALA HB1 . 52366 1 187 . 1 . 1 70 70 ALA HB3 H 1 1.2876 0.0000 . 1 . . . . . 70 ALA HB1 . 52366 1 188 . 1 . 1 70 70 ALA CB C 13 17.2705 0.0000 . 1 . . . . . 70 ALA CB . 52366 1 189 . 1 . 1 71 71 ALA HB1 H 1 0.6986 0.0000 . 1 . . . . . 71 ALA HB1 . 52366 1 190 . 1 . 1 71 71 ALA HB2 H 1 0.6986 0.0000 . 1 . . . . . 71 ALA HB1 . 52366 1 191 . 1 . 1 71 71 ALA HB3 H 1 0.6986 0.0000 . 1 . . . . . 71 ALA HB1 . 52366 1 192 . 1 . 1 71 71 ALA CB C 13 17.2411 0.0000 . 1 . . . . . 71 ALA CB . 52366 1 193 . 1 . 1 83 83 VAL HG11 H 1 0.5556 0.0000 . 2 . . . . . 83 VAL HG11 . 52366 1 194 . 1 . 1 83 83 VAL HG12 H 1 0.5556 0.0000 . 2 . . . . . 83 VAL HG11 . 52366 1 195 . 1 . 1 83 83 VAL HG13 H 1 0.5556 0.0000 . 2 . . . . . 83 VAL HG11 . 52366 1 196 . 1 . 1 83 83 VAL HG21 H 1 0.8674 0.0000 . 2 . . . . . 83 VAL HG21 . 52366 1 197 . 1 . 1 83 83 VAL HG22 H 1 0.8674 0.0000 . 2 . . . . . 83 VAL HG21 . 52366 1 198 . 1 . 1 83 83 VAL HG23 H 1 0.8674 0.0000 . 2 . . . . . 83 VAL HG21 . 52366 1 199 . 1 . 1 83 83 VAL CG1 C 13 21.9932 0.0000 . 1 . . . . . 83 VAL CG1 . 52366 1 200 . 1 . 1 83 83 VAL CG2 C 13 22.9678 0.0000 . 1 . . . . . 83 VAL CG2 . 52366 1 201 . 1 . 1 85 85 LEU HD11 H 1 0.8681 0.0000 . 2 . . . . . 85 LEU HD11 . 52366 1 202 . 1 . 1 85 85 LEU HD12 H 1 0.8681 0.0000 . 2 . . . . . 85 LEU HD11 . 52366 1 203 . 1 . 1 85 85 LEU HD13 H 1 0.8681 0.0000 . 2 . . . . . 85 LEU HD11 . 52366 1 204 . 1 . 1 85 85 LEU HD21 H 1 0.7501 0.0000 . 2 . . . . . 85 LEU HD21 . 52366 1 205 . 1 . 1 85 85 LEU HD22 H 1 0.7501 0.0000 . 2 . . . . . 85 LEU HD21 . 52366 1 206 . 1 . 1 85 85 LEU HD23 H 1 0.7501 0.0000 . 2 . . . . . 85 LEU HD21 . 52366 1 207 . 1 . 1 85 85 LEU CD1 C 13 26.1349 0.0000 . 1 . . . . . 85 LEU CD1 . 52366 1 208 . 1 . 1 85 85 LEU CD2 C 13 24.9380 0.0000 . 1 . . . . . 85 LEU CD2 . 52366 1 209 . 1 . 1 86 86 LEU HD11 H 1 0.7368 0.0000 . 2 . . . . . 86 LEU HD11 . 52366 1 210 . 1 . 1 86 86 LEU HD12 H 1 0.7368 0.0000 . 2 . . . . . 86 LEU HD11 . 52366 1 211 . 1 . 1 86 86 LEU HD13 H 1 0.7368 0.0000 . 2 . . . . . 86 LEU HD11 . 52366 1 212 . 1 . 1 86 86 LEU HD21 H 1 0.7115 0.0000 . 2 . . . . . 86 LEU HD21 . 52366 1 213 . 1 . 1 86 86 LEU HD22 H 1 0.7115 0.0000 . 2 . . . . . 86 LEU HD21 . 52366 1 214 . 1 . 1 86 86 LEU HD23 H 1 0.7115 0.0000 . 2 . . . . . 86 LEU HD21 . 52366 1 215 . 1 . 1 86 86 LEU CD1 C 13 25.2823 0.0000 . 1 . . . . . 86 LEU CD1 . 52366 1 216 . 1 . 1 86 86 LEU CD2 C 13 22.12 0.0000 . 1 . . . . . 86 LEU CD2 . 52366 1 217 . 1 . 1 87 87 LEU HD11 H 1 0.9560 0.0000 . 2 . . . . . 87 LEU HD11 . 52366 1 218 . 1 . 1 87 87 LEU HD12 H 1 0.9560 0.0000 . 2 . . . . . 87 LEU HD11 . 52366 1 219 . 1 . 1 87 87 LEU HD13 H 1 0.9560 0.0000 . 2 . . . . . 87 LEU HD11 . 52366 1 220 . 1 . 1 87 87 LEU HD21 H 1 -0.1984 0.0000 . 2 . . . . . 87 LEU HD21 . 52366 1 221 . 1 . 1 87 87 LEU HD22 H 1 -0.1984 0.0000 . 2 . . . . . 87 LEU HD21 . 52366 1 222 . 1 . 1 87 87 LEU HD23 H 1 -0.1984 0.0000 . 2 . . . . . 87 LEU HD21 . 52366 1 223 . 1 . 1 87 87 LEU CD1 C 13 23.6802 0.0000 . 1 . . . . . 87 LEU CD1 . 52366 1 224 . 1 . 1 87 87 LEU CD2 C 13 20.8512 0.0000 . 1 . . . . . 87 LEU CD2 . 52366 1 225 . 1 . 1 90 90 ALA HB1 H 1 1.214 0.0000 . 1 . . . . . 90 ALA HB1 . 52366 1 226 . 1 . 1 90 90 ALA HB2 H 1 1.214 0.0000 . 1 . . . . . 90 ALA HB1 . 52366 1 227 . 1 . 1 90 90 ALA HB3 H 1 1.214 0.0000 . 1 . . . . . 90 ALA HB1 . 52366 1 228 . 1 . 1 90 90 ALA CB C 13 17.8627 0.0000 . 1 . . . . . 90 ALA CB . 52366 1 229 . 1 . 1 91 91 LEU HD11 H 1 0.7742 0.0000 . 2 . . . . . 91 LEU HD11 . 52366 1 230 . 1 . 1 91 91 LEU HD12 H 1 0.7742 0.0000 . 2 . . . . . 91 LEU HD11 . 52366 1 231 . 1 . 1 91 91 LEU HD13 H 1 0.7742 0.0000 . 2 . . . . . 91 LEU HD11 . 52366 1 232 . 1 . 1 91 91 LEU HD21 H 1 0.226 0.0000 . 2 . . . . . 91 LEU HD21 . 52366 1 233 . 1 . 1 91 91 LEU HD22 H 1 0.226 0.0000 . 2 . . . . . 91 LEU HD21 . 52366 1 234 . 1 . 1 91 91 LEU HD23 H 1 0.226 0.0000 . 2 . . . . . 91 LEU HD21 . 52366 1 235 . 1 . 1 91 91 LEU CD1 C 13 25.211 0.0000 . 1 . . . . . 91 LEU CD1 . 52366 1 236 . 1 . 1 91 91 LEU CD2 C 13 23.2613 0.0000 . 1 . . . . . 91 LEU CD2 . 52366 1 237 . 1 . 1 92 92 LEU HD11 H 1 0.3003 0.0000 . 2 . . . . . 92 LEU HD11 . 52366 1 238 . 1 . 1 92 92 LEU HD12 H 1 0.3003 0.0000 . 2 . . . . . 92 LEU HD11 . 52366 1 239 . 1 . 1 92 92 LEU HD13 H 1 0.3003 0.0000 . 2 . . . . . 92 LEU HD11 . 52366 1 240 . 1 . 1 92 92 LEU HD21 H 1 0.7877 0.0000 . 2 . . . . . 92 LEU HD21 . 52366 1 241 . 1 . 1 92 92 LEU HD22 H 1 0.7877 0.0000 . 2 . . . . . 92 LEU HD21 . 52366 1 242 . 1 . 1 92 92 LEU HD23 H 1 0.7877 0.0000 . 2 . . . . . 92 LEU HD21 . 52366 1 243 . 1 . 1 92 92 LEU CD1 C 13 26.4774 0.0000 . 1 . . . . . 92 LEU CD1 . 52366 1 244 . 1 . 1 92 92 LEU CD2 C 13 25.8127 0.0000 . 1 . . . . . 92 LEU CD2 . 52366 1 245 . 1 . 1 93 93 ALA HB1 H 1 1.5162 0.0000 . 1 . . . . . 93 ALA HB1 . 52366 1 246 . 1 . 1 93 93 ALA HB2 H 1 1.5162 0.0000 . 1 . . . . . 93 ALA HB1 . 52366 1 247 . 1 . 1 93 93 ALA HB3 H 1 1.5162 0.0000 . 1 . . . . . 93 ALA HB1 . 52366 1 248 . 1 . 1 93 93 ALA CB C 13 18.4132 0.0000 . 1 . . . . . 93 ALA CB . 52366 1 249 . 1 . 1 98 98 LEU HD11 H 1 0.5181 0.0000 . 2 . . . . . 98 LEU HD11 . 52366 1 250 . 1 . 1 98 98 LEU HD12 H 1 0.5181 0.0000 . 2 . . . . . 98 LEU HD11 . 52366 1 251 . 1 . 1 98 98 LEU HD13 H 1 0.5181 0.0000 . 2 . . . . . 98 LEU HD11 . 52366 1 252 . 1 . 1 98 98 LEU HD21 H 1 0.7177 0.0000 . 2 . . . . . 98 LEU HD21 . 52366 1 253 . 1 . 1 98 98 LEU HD22 H 1 0.7177 0.0000 . 2 . . . . . 98 LEU HD21 . 52366 1 254 . 1 . 1 98 98 LEU HD23 H 1 0.7177 0.0000 . 2 . . . . . 98 LEU HD21 . 52366 1 255 . 1 . 1 98 98 LEU CD1 C 13 21.376 0.0000 . 1 . . . . . 98 LEU CD1 . 52366 1 256 . 1 . 1 98 98 LEU CD2 C 13 22.7417 0.0000 . 1 . . . . . 98 LEU CD2 . 52366 1 257 . 1 . 1 103 103 LEU HD11 H 1 0.9036 0.0000 . 2 . . . . . 103 LEU HD11 . 52366 1 258 . 1 . 1 103 103 LEU HD12 H 1 0.9036 0.0000 . 2 . . . . . 103 LEU HD11 . 52366 1 259 . 1 . 1 103 103 LEU HD13 H 1 0.9036 0.0000 . 2 . . . . . 103 LEU HD11 . 52366 1 260 . 1 . 1 103 103 LEU HD21 H 1 0.9179 0.0000 . 2 . . . . . 103 LEU HD21 . 52366 1 261 . 1 . 1 103 103 LEU HD22 H 1 0.9179 0.0000 . 2 . . . . . 103 LEU HD21 . 52366 1 262 . 1 . 1 103 103 LEU HD23 H 1 0.9179 0.0000 . 2 . . . . . 103 LEU HD21 . 52366 1 263 . 1 . 1 103 103 LEU CD1 C 13 24.8567 0.0000 . 1 . . . . . 103 LEU CD1 . 52366 1 264 . 1 . 1 103 103 LEU CD2 C 13 23.5105 0.0000 . 1 . . . . . 103 LEU CD2 . 52366 1 265 . 1 . 1 105 105 ILE HD11 H 1 0.9449 0.0000 . 1 . . . . . 105 ILE HD11 . 52366 1 266 . 1 . 1 105 105 ILE HD12 H 1 0.9449 0.0000 . 1 . . . . . 105 ILE HD11 . 52366 1 267 . 1 . 1 105 105 ILE HD13 H 1 0.9449 0.0000 . 1 . . . . . 105 ILE HD11 . 52366 1 268 . 1 . 1 105 105 ILE CD1 C 13 14.2041 0.0000 . 1 . . . . . 105 ILE CD1 . 52366 1 269 . 1 . 1 108 108 MET HE1 H 1 1.6091 0.0000 . 1 . . . . . 108 MET HE1 . 52366 1 270 . 1 . 1 108 108 MET HE2 H 1 1.6091 0.0000 . 1 . . . . . 108 MET HE1 . 52366 1 271 . 1 . 1 108 108 MET HE3 H 1 1.6091 0.0000 . 1 . . . . . 108 MET HE1 . 52366 1 272 . 1 . 1 108 108 MET CE C 13 16.9762 0.0000 . 1 . . . . . 108 MET CE . 52366 1 273 . 1 . 1 111 111 LEU HD11 H 1 -0.1097 0.0000 . 2 . . . . . 111 LEU HD11 . 52366 1 274 . 1 . 1 111 111 LEU HD12 H 1 -0.1097 0.0000 . 2 . . . . . 111 LEU HD11 . 52366 1 275 . 1 . 1 111 111 LEU HD13 H 1 -0.1097 0.0000 . 2 . . . . . 111 LEU HD11 . 52366 1 276 . 1 . 1 111 111 LEU HD21 H 1 -0.0900 0.0000 . 2 . . . . . 111 LEU HD21 . 52366 1 277 . 1 . 1 111 111 LEU HD22 H 1 -0.0900 0.0000 . 2 . . . . . 111 LEU HD21 . 52366 1 278 . 1 . 1 111 111 LEU HD23 H 1 -0.0900 0.0000 . 2 . . . . . 111 LEU HD21 . 52366 1 279 . 1 . 1 111 111 LEU CD1 C 13 25.3293 0.0000 . 1 . . . . . 111 LEU CD1 . 52366 1 280 . 1 . 1 111 111 LEU CD2 C 13 20.8474 0.0000 . 1 . . . . . 111 LEU CD2 . 52366 1 281 . 1 . 1 112 112 LEU HD11 H 1 0.9730 0.0000 . 2 . . . . . 112 LEU HD11 . 52366 1 282 . 1 . 1 112 112 LEU HD12 H 1 0.9730 0.0000 . 2 . . . . . 112 LEU HD11 . 52366 1 283 . 1 . 1 112 112 LEU HD13 H 1 0.9730 0.0000 . 2 . . . . . 112 LEU HD11 . 52366 1 284 . 1 . 1 112 112 LEU HD21 H 1 0.9024 0.0000 . 2 . . . . . 112 LEU HD21 . 52366 1 285 . 1 . 1 112 112 LEU HD22 H 1 0.9024 0.0000 . 2 . . . . . 112 LEU HD21 . 52366 1 286 . 1 . 1 112 112 LEU HD23 H 1 0.9024 0.0000 . 2 . . . . . 112 LEU HD21 . 52366 1 287 . 1 . 1 112 112 LEU CD1 C 13 26.7030 0.0000 . 1 . . . . . 112 LEU CD1 . 52366 1 288 . 1 . 1 112 112 LEU CD2 C 13 24.2162 0.0000 . 1 . . . . . 112 LEU CD2 . 52366 1 289 . 1 . 1 113 113 VAL HG11 H 1 0.9650 0.0000 . 2 . . . . . 113 VAL HG11 . 52366 1 290 . 1 . 1 113 113 VAL HG12 H 1 0.9650 0.0000 . 2 . . . . . 113 VAL HG11 . 52366 1 291 . 1 . 1 113 113 VAL HG13 H 1 0.9650 0.0000 . 2 . . . . . 113 VAL HG11 . 52366 1 292 . 1 . 1 113 113 VAL HG21 H 1 0.8907 0.0000 . 2 . . . . . 113 VAL HG21 . 52366 1 293 . 1 . 1 113 113 VAL HG22 H 1 0.8907 0.0000 . 2 . . . . . 113 VAL HG21 . 52366 1 294 . 1 . 1 113 113 VAL HG23 H 1 0.8907 0.0000 . 2 . . . . . 113 VAL HG21 . 52366 1 295 . 1 . 1 113 113 VAL CG1 C 13 19.9173 0.0000 . 1 . . . . . 113 VAL CG1 . 52366 1 296 . 1 . 1 113 113 VAL CG2 C 13 21.3824 0.0000 . 1 . . . . . 113 VAL CG2 . 52366 1 stop_ save_