data_52456 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52456 _Entry.Title ; Backbone 1H, 15N, and 13C resonance assignments of FF1 domain from p190A RhoGAP in 8 M urea. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-14 _Entry.Accession_date 2024-05-14 _Entry.Last_release_date 2024-05-15 _Entry.Original_release_date 2024-05-15 _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 ; The 1H, 15N, and 13C chemical shift value of first FF domain (FF1) from p190A protein in solution NMR. The protein is in the presence of 8 M urea. ; _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 Aarao Camilo-Ramos . . . 0009-0008-3187-1155 52456 2 Ramon Pinheiro-Aguiar . . . 0000-0002-6387-7366 52456 3 Fabio Almeida . C.L. . 0000-0001-6046-7006 52456 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Universidade Federal do Rio de Janeiro, Instituto de Bioquimica Medica Leopoldo de Meis' . 52456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 52456 '15N chemical shifts' 61 52456 '1H chemical shifts' 60 52456 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 2 . . 2024-10-31 2024-05-11 update BMRB 'update entry citation' 52456 1 . . 2024-10-22 2024-05-11 original author 'original release' 52456 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15938 'p190-A RhoGAP FF1 domain' 52456 BMRB 52455 'Backbone 1H, 15N, and 13C resonance assignments of FF1 domain from p190A RhoGAP in 5 M urea.' 52456 PDB 2k85 'p190-A RhoGAP FF1 domain' 52456 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52456 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39402262 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone 1H, 15N, and 13C resonance assignments of the FF1 domain from P190A RhoGAP in 5 and 8 M urea ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR Assignments' _Citation.Journal_volume 18 _Citation.Journal_issue 2 _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 257 _Citation.Page_last 262 _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 Aarao Camilo-Ramos A. . . . 52456 1 2 Dmitry Korzhnev D. M. . . 52456 1 3 Ramon Pinheiro-Aguiar R. . . . 52456 1 4 Fabio Almeida . . . . 52456 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'FF domain' 52456 1 Protein 52456 1 Unfolded 52456 1 Urea 52456 1 'p190A RhoGAP' 52456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52456 _Assembly.ID 1 _Assembly.Name 'FF1 domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'FF1 domain' 1 $entity_1 . . yes native no no . . . 52456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52456 _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 ; GSQQIATAKDKYEWLVSRIV KNHNENWLSVSRKMQASPEY QDYVYLEGTQKAKKLFLQHI HRLKHE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 0GSQQIATAKDKYEWLVSRIVKNHNENWLSVSRKMQASPEYQDYVYLEGTQKAKKLFLQHIHRLKHE65 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 . 52456 1 2 1 SER . 52456 1 3 2 GLN . 52456 1 4 3 GLN . 52456 1 5 4 ILE . 52456 1 6 5 ALA . 52456 1 7 6 THR . 52456 1 8 7 ALA . 52456 1 9 8 LYS . 52456 1 10 9 ASP . 52456 1 11 10 LYS . 52456 1 12 11 TYR . 52456 1 13 12 GLU . 52456 1 14 13 TRP . 52456 1 15 14 LEU . 52456 1 16 15 VAL . 52456 1 17 16 SER . 52456 1 18 17 ARG . 52456 1 19 18 ILE . 52456 1 20 19 VAL . 52456 1 21 20 LYS . 52456 1 22 21 ASN . 52456 1 23 22 HIS . 52456 1 24 23 ASN . 52456 1 25 24 GLU . 52456 1 26 25 ASN . 52456 1 27 26 TRP . 52456 1 28 27 LEU . 52456 1 29 28 SER . 52456 1 30 29 VAL . 52456 1 31 30 SER . 52456 1 32 31 ARG . 52456 1 33 32 LYS . 52456 1 34 33 MET . 52456 1 35 34 GLN . 52456 1 36 35 ALA . 52456 1 37 36 SER . 52456 1 38 37 PRO . 52456 1 39 38 GLU . 52456 1 40 39 TYR . 52456 1 41 40 GLN . 52456 1 42 41 ASP . 52456 1 43 42 TYR . 52456 1 44 43 VAL . 52456 1 45 44 TYR . 52456 1 46 45 LEU . 52456 1 47 46 GLU . 52456 1 48 47 GLY . 52456 1 49 48 THR . 52456 1 50 49 GLN . 52456 1 51 50 LYS . 52456 1 52 51 ALA . 52456 1 53 52 LYS . 52456 1 54 53 LYS . 52456 1 55 54 LEU . 52456 1 56 55 PHE . 52456 1 57 56 LEU . 52456 1 58 57 GLN . 52456 1 59 58 HIS . 52456 1 60 59 ILE . 52456 1 61 60 HIS . 52456 1 62 61 ARG . 52456 1 63 62 LEU . 52456 1 64 63 LYS . 52456 1 65 64 HIS . 52456 1 66 65 GLU . 52456 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 52456 1 . SER 2 2 52456 1 . GLN 3 3 52456 1 . GLN 4 4 52456 1 . ILE 5 5 52456 1 . ALA 6 6 52456 1 . THR 7 7 52456 1 . ALA 8 8 52456 1 . LYS 9 9 52456 1 . ASP 10 10 52456 1 . LYS 11 11 52456 1 . TYR 12 12 52456 1 . GLU 13 13 52456 1 . TRP 14 14 52456 1 . LEU 15 15 52456 1 . VAL 16 16 52456 1 . SER 17 17 52456 1 . ARG 18 18 52456 1 . ILE 19 19 52456 1 . VAL 20 20 52456 1 . LYS 21 21 52456 1 . ASN 22 22 52456 1 . HIS 23 23 52456 1 . ASN 24 24 52456 1 . GLU 25 25 52456 1 . ASN 26 26 52456 1 . TRP 27 27 52456 1 . LEU 28 28 52456 1 . SER 29 29 52456 1 . VAL 30 30 52456 1 . SER 31 31 52456 1 . ARG 32 32 52456 1 . LYS 33 33 52456 1 . MET 34 34 52456 1 . GLN 35 35 52456 1 . ALA 36 36 52456 1 . SER 37 37 52456 1 . PRO 38 38 52456 1 . GLU 39 39 52456 1 . TYR 40 40 52456 1 . GLN 41 41 52456 1 . ASP 42 42 52456 1 . TYR 43 43 52456 1 . VAL 44 44 52456 1 . TYR 45 45 52456 1 . LEU 46 46 52456 1 . GLU 47 47 52456 1 . GLY 48 48 52456 1 . THR 49 49 52456 1 . GLN 50 50 52456 1 . LYS 51 51 52456 1 . ALA 52 52 52456 1 . LYS 53 53 52456 1 . LYS 54 54 52456 1 . LEU 55 55 52456 1 . PHE 56 56 52456 1 . LEU 57 57 52456 1 . GLN 58 58 52456 1 . HIS 59 59 52456 1 . ILE 60 60 52456 1 . HIS 61 61 52456 1 . ARG 62 62 52456 1 . LEU 63 63 52456 1 . LYS 64 64 52456 1 . HIS 65 65 52456 1 . GLU 66 66 52456 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 52456 _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 . . . . . . . . . . . 'ARHGAP35, GRF1, GRLF1, KIAA1722, P190A, p190ARHOGAP' . 52456 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 52456 _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 Bl21(DE3) . . plasmid . . pET23 . . . 52456 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52456 _Sample.ID 1 _Sample.Name 'FF domain in 8M urea' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Phosphate Buffer 50 mM pH7.2, NaCl 150 mM' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FF1 domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 542 . . um 20 . . . 52456 1 2 'Phosphate Buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 52456 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52456 1 4 urea 'natural abundance' . . . . . . 8 . . M . . . . 52456 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 52456 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'FF1 domain 8 M urea' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 268.6 . mM 52456 1 pH 7.2 . pH 52456 1 pressure 1 . atm 52456 1 temperature 298 . K 52456 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52456 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52456 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 52456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '900 MHz Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900.214 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 52456 _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-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 1 3 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 1 6 '3D HNCAN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 1 7 '3D hNNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52456 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 52456 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.25144953 . . . . . 52456 1 H 1 DSS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . 52456 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 52456 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 52456 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'FF1 8M urea' _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-15N HSQC' . . . 52456 1 4 '3D HNCACB' . . . 52456 1 5 '3D HN(CO)CACB' . . . 52456 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 . . 52456 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 GLN H H 1 8.565 0.004 . 1 . . . . . 3 GLN H . 52456 1 2 . 1 . 1 4 4 GLN C C 13 175.879 0.000 . 1 . . . . . 3 GLN C . 52456 1 3 . 1 . 1 4 4 GLN CA C 13 56.126 0.010 . 1 . . . . . 3 GLN CA . 52456 1 4 . 1 . 1 4 4 GLN CB C 13 29.675 0.011 . 1 . . . . . 3 GLN CB . 52456 1 5 . 1 . 1 4 4 GLN N N 15 122.192 0.049 . 1 . . . . . 3 GLN N . 52456 1 6 . 1 . 1 5 5 ILE H H 1 8.348 0.003 . 1 . . . . . 4 ILE H . 52456 1 7 . 1 . 1 5 5 ILE C C 13 175.923 0.013 . 1 . . . . . 4 ILE C . 52456 1 8 . 1 . 1 5 5 ILE CA C 13 61.189 0.031 . 1 . . . . . 4 ILE CA . 52456 1 9 . 1 . 1 5 5 ILE CB C 13 39.010 0.016 . 1 . . . . . 4 ILE CB . 52456 1 10 . 1 . 1 5 5 ILE N N 15 122.799 0.014 . 1 . . . . . 4 ILE N . 52456 1 11 . 1 . 1 6 6 ALA H H 1 8.550 0.003 . 1 . . . . . 5 ALA H . 52456 1 12 . 1 . 1 6 6 ALA C C 13 177.748 0.008 . 1 . . . . . 5 ALA C . 52456 1 13 . 1 . 1 6 6 ALA CA C 13 52.619 0.010 . 1 . . . . . 5 ALA CA . 52456 1 14 . 1 . 1 6 6 ALA CB C 13 19.470 0.031 . 1 . . . . . 5 ALA CB . 52456 1 15 . 1 . 1 6 6 ALA N N 15 128.519 0.028 . 1 . . . . . 5 ALA N . 52456 1 16 . 1 . 1 7 7 THR H H 1 8.265 0.004 . 1 . . . . . 6 THR H . 52456 1 17 . 1 . 1 7 7 THR C C 13 174.494 0.013 . 1 . . . . . 6 THR C . 52456 1 18 . 1 . 1 7 7 THR CA C 13 61.731 0.032 . 1 . . . . . 6 THR CA . 52456 1 19 . 1 . 1 7 7 THR CB C 13 70.301 0.066 . 1 . . . . . 6 THR CB . 52456 1 20 . 1 . 1 7 7 THR N N 15 113.746 0.052 . 1 . . . . . 6 THR N . 52456 1 21 . 1 . 1 8 8 ALA H H 1 8.444 0.004 . 1 . . . . . 7 ALA H . 52456 1 22 . 1 . 1 8 8 ALA C C 13 177.756 0.018 . 1 . . . . . 7 ALA C . 52456 1 23 . 1 . 1 8 8 ALA CA C 13 52.724 0.076 . 1 . . . . . 7 ALA CA . 52456 1 24 . 1 . 1 8 8 ALA CB C 13 19.394 0.009 . 1 . . . . . 7 ALA CB . 52456 1 25 . 1 . 1 8 8 ALA N N 15 126.349 0.028 . 1 . . . . . 7 ALA N . 52456 1 26 . 1 . 1 9 9 LYS H H 1 8.401 0.003 . 1 . . . . . 8 LYS H . 52456 1 27 . 1 . 1 9 9 LYS C C 13 176.482 0.014 . 1 . . . . . 8 LYS C . 52456 1 28 . 1 . 1 9 9 LYS CA C 13 56.836 0.015 . 1 . . . . . 8 LYS CA . 52456 1 29 . 1 . 1 9 9 LYS CB C 13 33.338 0.021 . 1 . . . . . 8 LYS CB . 52456 1 30 . 1 . 1 9 9 LYS N N 15 120.783 0.032 . 1 . . . . . 8 LYS N . 52456 1 31 . 1 . 1 10 10 ASP H H 1 8.393 0.003 . 1 . . . . . 9 ASP H . 52456 1 32 . 1 . 1 10 10 ASP C C 13 176.218 0.015 . 1 . . . . . 9 ASP C . 52456 1 33 . 1 . 1 10 10 ASP CA C 13 54.583 0.016 . 1 . . . . . 9 ASP CA . 52456 1 34 . 1 . 1 10 10 ASP CB C 13 41.707 0.005 . 1 . . . . . 9 ASP CB . 52456 1 35 . 1 . 1 10 10 ASP N N 15 121.031 0.024 . 1 . . . . . 9 ASP N . 52456 1 36 . 1 . 1 11 11 LYS H H 1 8.244 0.004 . 1 . . . . . 10 LYS H . 52456 1 37 . 1 . 1 11 11 LYS C C 13 176.263 0.015 . 1 . . . . . 10 LYS C . 52456 1 38 . 1 . 1 11 11 LYS CA C 13 56.909 0.008 . 1 . . . . . 10 LYS CA . 52456 1 39 . 1 . 1 11 11 LYS CB C 13 33.262 0.003 . 1 . . . . . 10 LYS CB . 52456 1 40 . 1 . 1 11 11 LYS N N 15 121.200 0.030 . 1 . . . . . 10 LYS N . 52456 1 41 . 1 . 1 12 12 TYR H H 1 8.308 0.005 . 1 . . . . . 11 TYR H . 52456 1 42 . 1 . 1 12 12 TYR C C 13 175.945 0.012 . 1 . . . . . 11 TYR C . 52456 1 43 . 1 . 1 12 12 TYR CA C 13 58.108 0.010 . 1 . . . . . 11 TYR CA . 52456 1 44 . 1 . 1 12 12 TYR CB C 13 38.828 0.010 . 1 . . . . . 11 TYR CB . 52456 1 45 . 1 . 1 12 12 TYR N N 15 120.981 0.025 . 1 . . . . . 11 TYR N . 52456 1 46 . 1 . 1 13 13 GLU H H 1 8.430 0.003 . 1 . . . . . 12 GLU H . 52456 1 47 . 1 . 1 13 13 GLU C C 13 176.055 0.024 . 1 . . . . . 12 GLU C . 52456 1 48 . 1 . 1 13 13 GLU CA C 13 56.992 0.004 . 1 . . . . . 12 GLU CA . 52456 1 49 . 1 . 1 13 13 GLU CB C 13 30.541 0.006 . 1 . . . . . 12 GLU CB . 52456 1 50 . 1 . 1 13 13 GLU N N 15 122.428 0.029 . 1 . . . . . 12 GLU N . 52456 1 51 . 1 . 1 14 14 TRP H H 1 8.121 0.004 . 1 . . . . . 13 TRP H . 52456 1 52 . 1 . 1 14 14 TRP C C 13 176.076 0.033 . 1 . . . . . 13 TRP C . 52456 1 53 . 1 . 1 14 14 TRP CA C 13 57.294 0.035 . 1 . . . . . 13 TRP CA . 52456 1 54 . 1 . 1 14 14 TRP CB C 13 29.652 0.012 . 1 . . . . . 13 TRP CB . 52456 1 55 . 1 . 1 14 14 TRP N N 15 121.612 0.023 . 1 . . . . . 13 TRP N . 52456 1 56 . 1 . 1 15 15 LEU H H 1 8.162 0.003 . 1 . . . . . 14 LEU H . 52456 1 57 . 1 . 1 15 15 LEU C C 13 177.193 0.014 . 1 . . . . . 14 LEU C . 52456 1 58 . 1 . 1 15 15 LEU CA C 13 55.393 0.006 . 1 . . . . . 14 LEU CA . 52456 1 59 . 1 . 1 15 15 LEU CB C 13 42.565 0.003 . 1 . . . . . 14 LEU CB . 52456 1 60 . 1 . 1 15 15 LEU N N 15 123.724 0.027 . 1 . . . . . 14 LEU N . 52456 1 61 . 1 . 1 16 16 VAL H H 1 8.152 0.004 . 1 . . . . . 15 VAL H . 52456 1 62 . 1 . 1 16 16 VAL C C 13 176.224 0.021 . 1 . . . . . 15 VAL C . 52456 1 63 . 1 . 1 16 16 VAL CA C 13 62.595 0.098 . 1 . . . . . 15 VAL CA . 52456 1 64 . 1 . 1 16 16 VAL CB C 13 32.923 0.024 . 1 . . . . . 15 VAL CB . 52456 1 65 . 1 . 1 16 16 VAL N N 15 120.664 0.025 . 1 . . . . . 15 VAL N . 52456 1 66 . 1 . 1 17 17 SER H H 1 8.387 0.005 . 1 . . . . . 16 SER H . 52456 1 67 . 1 . 1 17 17 SER C C 13 174.493 0.011 . 1 . . . . . 16 SER C . 52456 1 68 . 1 . 1 17 17 SER CA C 13 58.524 0.011 . 1 . . . . . 16 SER CA . 52456 1 69 . 1 . 1 17 17 SER CB C 13 63.975 0.055 . 1 . . . . . 16 SER CB . 52456 1 70 . 1 . 1 17 17 SER N N 15 119.091 0.026 . 1 . . . . . 16 SER N . 52456 1 71 . 1 . 1 18 18 ARG H H 1 8.435 0.004 . 1 . . . . . 17 ARG H . 52456 1 72 . 1 . 1 18 18 ARG C C 13 175.958 0.017 . 1 . . . . . 17 ARG C . 52456 1 73 . 1 . 1 18 18 ARG CA C 13 56.195 0.009 . 1 . . . . . 17 ARG CA . 52456 1 74 . 1 . 1 18 18 ARG CB C 13 31.065 0.096 . 1 . . . . . 17 ARG CB . 52456 1 75 . 1 . 1 18 18 ARG N N 15 123.480 0.062 . 1 . . . . . 17 ARG N . 52456 1 76 . 1 . 1 19 19 ILE H H 1 8.308 0.006 . 1 . . . . . 18 ILE H . 52456 1 77 . 1 . 1 19 19 ILE C C 13 176.110 0.014 . 1 . . . . . 18 ILE C . 52456 1 78 . 1 . 1 19 19 ILE CA C 13 61.238 0.011 . 1 . . . . . 18 ILE CA . 52456 1 79 . 1 . 1 19 19 ILE CB C 13 38.879 0.015 . 1 . . . . . 18 ILE CB . 52456 1 80 . 1 . 1 19 19 ILE N N 15 122.590 0.018 . 1 . . . . . 18 ILE N . 52456 1 81 . 1 . 1 20 20 VAL H H 1 8.417 0.003 . 1 . . . . . 19 VAL H . 52456 1 82 . 1 . 1 20 20 VAL C C 13 175.857 0.010 . 1 . . . . . 19 VAL C . 52456 1 83 . 1 . 1 20 20 VAL CA C 13 62.246 0.025 . 1 . . . . . 19 VAL CA . 52456 1 84 . 1 . 1 20 20 VAL CB C 13 32.951 0.011 . 1 . . . . . 19 VAL CB . 52456 1 85 . 1 . 1 20 20 VAL N N 15 125.865 0.015 . 1 . . . . . 19 VAL N . 52456 1 86 . 1 . 1 21 21 LYS H H 1 8.541 0.003 . 1 . . . . . 20 LYS H . 52456 1 87 . 1 . 1 21 21 LYS C C 13 175.983 0.000 . 1 . . . . . 20 LYS C . 52456 1 88 . 1 . 1 21 21 LYS CA C 13 56.235 0.000 . 1 . . . . . 20 LYS CA . 52456 1 89 . 1 . 1 21 21 LYS CB C 13 33.500 0.000 . 1 . . . . . 20 LYS CB . 52456 1 90 . 1 . 1 21 21 LYS N N 15 125.973 0.025 . 1 . . . . . 20 LYS N . 52456 1 91 . 1 . 1 22 22 ASN H H 1 8.625 0.021 . 1 . . . . . 21 ASN H . 52456 1 92 . 1 . 1 22 22 ASN C C 13 176.265 0.000 . 1 . . . . . 21 ASN C . 52456 1 93 . 1 . 1 22 22 ASN CA C 13 52.741 0.000 . 1 . . . . . 21 ASN CA . 52456 1 94 . 1 . 1 22 22 ASN CB C 13 39.186 0.000 . 1 . . . . . 21 ASN CB . 52456 1 95 . 1 . 1 22 22 ASN N N 15 120.611 0.047 . 1 . . . . . 21 ASN N . 52456 1 96 . 1 . 1 23 23 HIS CA C 13 56.995 0.000 . 1 . . . . . 22 HIS CA . 52456 1 97 . 1 . 1 24 24 ASN H H 1 8.475 0.005 . 1 . . . . . 23 ASN H . 52456 1 98 . 1 . 1 24 24 ASN C C 13 175.286 0.000 . 1 . . . . . 23 ASN C . 52456 1 99 . 1 . 1 24 24 ASN CA C 13 53.404 0.087 . 1 . . . . . 23 ASN CA . 52456 1 100 . 1 . 1 24 24 ASN CB C 13 39.037 0.024 . 1 . . . . . 23 ASN CB . 52456 1 101 . 1 . 1 24 24 ASN N N 15 119.855 0.042 . 1 . . . . . 23 ASN N . 52456 1 102 . 1 . 1 25 25 GLU H H 1 8.572 0.004 . 1 . . . . . 24 GLU H . 52456 1 103 . 1 . 1 25 25 GLU C C 13 176.283 0.017 . 1 . . . . . 24 GLU C . 52456 1 104 . 1 . 1 25 25 GLU CA C 13 56.984 0.013 . 1 . . . . . 24 GLU CA . 52456 1 105 . 1 . 1 25 25 GLU CB C 13 30.201 0.053 . 1 . . . . . 24 GLU CB . 52456 1 106 . 1 . 1 25 25 GLU N N 15 121.394 0.028 . 1 . . . . . 24 GLU N . 52456 1 107 . 1 . 1 26 26 ASN H H 1 8.499 0.003 . 1 . . . . . 25 ASN H . 52456 1 108 . 1 . 1 26 26 ASN C C 13 175.257 0.020 . 1 . . . . . 25 ASN C . 52456 1 109 . 1 . 1 26 26 ASN CA C 13 53.461 0.024 . 1 . . . . . 25 ASN CA . 52456 1 110 . 1 . 1 26 26 ASN CB C 13 38.934 0.005 . 1 . . . . . 25 ASN CB . 52456 1 111 . 1 . 1 26 26 ASN N N 15 119.379 0.018 . 1 . . . . . 25 ASN N . 52456 1 112 . 1 . 1 27 27 TRP H H 1 8.154 0.005 . 1 . . . . . 26 TRP H . 52456 1 113 . 1 . 1 27 27 TRP C C 13 176.175 0.014 . 1 . . . . . 26 TRP C . 52456 1 114 . 1 . 1 27 27 TRP CA C 13 57.683 0.062 . 1 . . . . . 26 TRP CA . 52456 1 115 . 1 . 1 27 27 TRP CB C 13 29.628 0.014 . 1 . . . . . 26 TRP CB . 52456 1 116 . 1 . 1 27 27 TRP N N 15 121.573 0.024 . 1 . . . . . 26 TRP N . 52456 1 117 . 1 . 1 28 28 LEU H H 1 8.115 0.003 . 1 . . . . . 27 LEU H . 52456 1 118 . 1 . 1 28 28 LEU C C 13 177.263 0.013 . 1 . . . . . 27 LEU C . 52456 1 119 . 1 . 1 28 28 LEU CA C 13 55.397 0.017 . 1 . . . . . 27 LEU CA . 52456 1 120 . 1 . 1 28 28 LEU CB C 13 42.604 0.014 . 1 . . . . . 27 LEU CB . 52456 1 121 . 1 . 1 28 28 LEU N N 15 123.052 0.029 . 1 . . . . . 27 LEU N . 52456 1 122 . 1 . 1 29 29 SER H H 1 8.270 0.005 . 1 . . . . . 28 SER H . 52456 1 123 . 1 . 1 29 29 SER C C 13 174.836 0.005 . 1 . . . . . 28 SER C . 52456 1 124 . 1 . 1 29 29 SER CA C 13 58.542 0.025 . 1 . . . . . 28 SER CA . 52456 1 125 . 1 . 1 29 29 SER CB C 13 63.917 0.018 . 1 . . . . . 28 SER CB . 52456 1 126 . 1 . 1 29 29 SER N N 15 116.582 0.018 . 1 . . . . . 28 SER N . 52456 1 127 . 1 . 1 30 30 VAL H H 1 8.159 0.002 . 1 . . . . . 29 VAL H . 52456 1 128 . 1 . 1 30 30 VAL C C 13 176.226 0.010 . 1 . . . . . 29 VAL C . 52456 1 129 . 1 . 1 30 30 VAL CA C 13 62.487 0.005 . 1 . . . . . 29 VAL CA . 52456 1 130 . 1 . 1 30 30 VAL CB C 13 32.938 0.010 . 1 . . . . . 29 VAL CB . 52456 1 131 . 1 . 1 30 30 VAL N N 15 121.203 0.032 . 1 . . . . . 29 VAL N . 52456 1 132 . 1 . 1 31 31 SER H H 1 8.404 0.008 . 1 . . . . . 30 SER H . 52456 1 133 . 1 . 1 31 31 SER C C 13 174.758 0.029 . 1 . . . . . 30 SER C . 52456 1 134 . 1 . 1 31 31 SER CA C 13 58.532 0.000 . 1 . . . . . 30 SER CA . 52456 1 135 . 1 . 1 31 31 SER CB C 13 63.991 0.060 . 1 . . . . . 30 SER CB . 52456 1 136 . 1 . 1 31 31 SER N N 15 118.969 0.049 . 1 . . . . . 30 SER N . 52456 1 137 . 1 . 1 32 32 ARG H H 1 8.450 0.007 . 1 . . . . . 31 ARG H . 52456 1 138 . 1 . 1 32 32 ARG C C 13 175.945 0.000 . 1 . . . . . 31 ARG C . 52456 1 139 . 1 . 1 32 32 ARG CA C 13 56.030 0.000 . 1 . . . . . 31 ARG CA . 52456 1 140 . 1 . 1 32 32 ARG CB C 13 31.029 0.000 . 1 . . . . . 31 ARG CB . 52456 1 141 . 1 . 1 32 32 ARG N N 15 123.541 0.038 . 1 . . . . . 31 ARG N . 52456 1 142 . 1 . 1 33 33 LYS N N 15 122.800 0.000 . 1 . . . . . 32 LYS N . 52456 1 143 . 1 . 1 34 34 MET H H 1 8.570 0.007 . 1 . . . . . 33 MET H . 52456 1 144 . 1 . 1 34 34 MET C C 13 176.216 0.015 . 1 . . . . . 33 MET C . 52456 1 145 . 1 . 1 34 34 MET CA C 13 55.742 0.004 . 1 . . . . . 33 MET CA . 52456 1 146 . 1 . 1 34 34 MET CB C 13 33.271 0.064 . 1 . . . . . 33 MET CB . 52456 1 147 . 1 . 1 34 34 MET N N 15 122.219 0.081 . 1 . . . . . 33 MET N . 52456 1 148 . 1 . 1 35 35 GLN H H 1 8.550 0.005 . 1 . . . . . 34 GLN H . 52456 1 149 . 1 . 1 35 35 GLN C C 13 175.506 0.016 . 1 . . . . . 34 GLN C . 52456 1 150 . 1 . 1 35 35 GLN CA C 13 55.915 0.032 . 1 . . . . . 34 GLN CA . 52456 1 151 . 1 . 1 35 35 GLN CB C 13 29.867 0.053 . 1 . . . . . 34 GLN CB . 52456 1 152 . 1 . 1 35 35 GLN N N 15 122.075 0.073 . 1 . . . . . 34 GLN N . 52456 1 153 . 1 . 1 36 36 ALA H H 1 8.485 0.004 . 1 . . . . . 35 ALA H . 52456 1 154 . 1 . 1 36 36 ALA C C 13 177.385 0.015 . 1 . . . . . 35 ALA C . 52456 1 155 . 1 . 1 36 36 ALA CA C 13 52.520 0.031 . 1 . . . . . 35 ALA CA . 52456 1 156 . 1 . 1 36 36 ALA CB C 13 19.637 0.031 . 1 . . . . . 35 ALA CB . 52456 1 157 . 1 . 1 36 36 ALA N N 15 125.723 0.041 . 1 . . . . . 35 ALA N . 52456 1 158 . 1 . 1 37 37 SER H H 1 8.454 0.003 . 1 . . . . . 36 SER H . 52456 1 159 . 1 . 1 37 37 SER C C 13 172.953 0.000 . 1 . . . . . 36 SER C . 52456 1 160 . 1 . 1 37 37 SER CA C 13 56.653 0.000 . 1 . . . . . 36 SER CA . 52456 1 161 . 1 . 1 37 37 SER CB C 13 63.497 0.000 . 1 . . . . . 36 SER CB . 52456 1 162 . 1 . 1 37 37 SER N N 15 116.760 0.020 . 1 . . . . . 36 SER N . 52456 1 163 . 1 . 1 38 38 PRO C C 13 176.769 0.014 . 1 . . . . . 37 PRO C . 52456 1 164 . 1 . 1 38 38 PRO CA C 13 63.694 0.014 . 1 . . . . . 37 PRO CA . 52456 1 165 . 1 . 1 38 38 PRO CB C 13 32.177 0.007 . 1 . . . . . 37 PRO CB . 52456 1 166 . 1 . 1 39 39 GLU H H 1 8.589 0.004 . 1 . . . . . 38 GLU H . 52456 1 167 . 1 . 1 39 39 GLU C C 13 176.283 0.014 . 1 . . . . . 38 GLU C . 52456 1 168 . 1 . 1 39 39 GLU CA C 13 56.968 0.005 . 1 . . . . . 38 GLU CA . 52456 1 169 . 1 . 1 39 39 GLU CB C 13 30.445 0.010 . 1 . . . . . 38 GLU CB . 52456 1 170 . 1 . 1 39 39 GLU N N 15 120.499 0.033 . 1 . . . . . 38 GLU N . 52456 1 171 . 1 . 1 40 40 TYR H H 1 8.203 0.004 . 1 . . . . . 39 TYR H . 52456 1 172 . 1 . 1 40 40 TYR C C 13 175.692 0.013 . 1 . . . . . 39 TYR C . 52456 1 173 . 1 . 1 40 40 TYR CA C 13 58.109 0.008 . 1 . . . . . 39 TYR CA . 52456 1 174 . 1 . 1 40 40 TYR CB C 13 39.019 0.005 . 1 . . . . . 39 TYR CB . 52456 1 175 . 1 . 1 40 40 TYR N N 15 120.850 0.006 . 1 . . . . . 39 TYR N . 52456 1 176 . 1 . 1 41 41 GLN H H 1 8.314 0.004 . 1 . . . . . 40 GLN H . 52456 1 177 . 1 . 1 41 41 GLN C C 13 175.170 0.013 . 1 . . . . . 40 GLN C . 52456 1 178 . 1 . 1 41 41 GLN CA C 13 55.756 0.017 . 1 . . . . . 40 GLN CA . 52456 1 179 . 1 . 1 41 41 GLN CB C 13 30.098 0.002 . 1 . . . . . 40 GLN CB . 52456 1 180 . 1 . 1 41 41 GLN N N 15 122.110 0.016 . 1 . . . . . 40 GLN N . 52456 1 181 . 1 . 1 42 42 ASP H H 1 8.386 0.004 . 1 . . . . . 41 ASP H . 52456 1 182 . 1 . 1 42 42 ASP C C 13 175.820 0.013 . 1 . . . . . 41 ASP C . 52456 1 183 . 1 . 1 42 42 ASP CA C 13 54.521 0.007 . 1 . . . . . 41 ASP CA . 52456 1 184 . 1 . 1 42 42 ASP CB C 13 41.639 0.004 . 1 . . . . . 41 ASP CB . 52456 1 185 . 1 . 1 42 42 ASP N N 15 121.749 0.020 . 1 . . . . . 41 ASP N . 52456 1 186 . 1 . 1 43 43 TYR H H 1 8.165 0.003 . 1 . . . . . 42 TYR H . 52456 1 187 . 1 . 1 43 43 TYR C C 13 175.444 0.011 . 1 . . . . . 42 TYR C . 52456 1 188 . 1 . 1 43 43 TYR CA C 13 58.186 0.009 . 1 . . . . . 42 TYR CA . 52456 1 189 . 1 . 1 43 43 TYR CB C 13 39.173 0.043 . 1 . . . . . 42 TYR CB . 52456 1 190 . 1 . 1 43 43 TYR N N 15 120.468 0.016 . 1 . . . . . 42 TYR N . 52456 1 191 . 1 . 1 44 44 VAL H H 1 8.067 0.003 . 1 . . . . . 43 VAL H . 52456 1 192 . 1 . 1 44 44 VAL C C 13 175.399 0.016 . 1 . . . . . 43 VAL C . 52456 1 193 . 1 . 1 44 44 VAL CA C 13 62.429 0.018 . 1 . . . . . 43 VAL CA . 52456 1 194 . 1 . 1 44 44 VAL CB C 13 33.157 0.002 . 1 . . . . . 43 VAL CB . 52456 1 195 . 1 . 1 44 44 VAL N N 15 122.584 0.018 . 1 . . . . . 43 VAL N . 52456 1 196 . 1 . 1 45 45 TYR H H 1 8.355 0.004 . 1 . . . . . 44 TYR H . 52456 1 197 . 1 . 1 45 45 TYR C C 13 175.612 0.012 . 1 . . . . . 44 TYR C . 52456 1 198 . 1 . 1 45 45 TYR CA C 13 58.032 0.022 . 1 . . . . . 44 TYR CA . 52456 1 199 . 1 . 1 45 45 TYR CB C 13 38.942 0.004 . 1 . . . . . 44 TYR CB . 52456 1 200 . 1 . 1 45 45 TYR N N 15 124.552 0.036 . 1 . . . . . 44 TYR N . 52456 1 201 . 1 . 1 46 46 LEU H H 1 8.286 0.004 . 1 . . . . . 45 LEU H . 52456 1 202 . 1 . 1 46 46 LEU C C 13 176.988 0.014 . 1 . . . . . 45 LEU C . 52456 1 203 . 1 . 1 46 46 LEU CA C 13 54.964 0.012 . 1 . . . . . 45 LEU CA . 52456 1 204 . 1 . 1 46 46 LEU CB C 13 42.874 0.003 . 1 . . . . . 45 LEU CB . 52456 1 205 . 1 . 1 46 46 LEU N N 15 125.135 0.009 . 1 . . . . . 45 LEU N . 52456 1 206 . 1 . 1 47 47 GLU H H 1 8.504 0.005 . 1 . . . . . 46 GLU H . 52456 1 207 . 1 . 1 47 47 GLU C C 13 177.071 0.015 . 1 . . . . . 46 GLU C . 52456 1 208 . 1 . 1 47 47 GLU CA C 13 56.992 0.004 . 1 . . . . . 46 GLU CA . 52456 1 209 . 1 . 1 47 47 GLU CB C 13 30.557 0.026 . 1 . . . . . 46 GLU CB . 52456 1 210 . 1 . 1 47 47 GLU N N 15 122.284 0.019 . 1 . . . . . 46 GLU N . 52456 1 211 . 1 . 1 48 48 GLY H H 1 8.509 0.005 . 1 . . . . . 47 GLY H . 52456 1 212 . 1 . 1 48 48 GLY C C 13 174.582 0.004 . 1 . . . . . 47 GLY C . 52456 1 213 . 1 . 1 48 48 GLY CA C 13 45.574 0.073 . 1 . . . . . 47 GLY CA . 52456 1 214 . 1 . 1 48 48 GLY N N 15 109.904 0.029 . 1 . . . . . 47 GLY N . 52456 1 215 . 1 . 1 49 49 THR H H 1 8.160 0.002 . 1 . . . . . 48 THR H . 52456 1 216 . 1 . 1 49 49 THR C C 13 174.932 0.008 . 1 . . . . . 48 THR C . 52456 1 217 . 1 . 1 49 49 THR CA C 13 62.184 0.026 . 1 . . . . . 48 THR CA . 52456 1 218 . 1 . 1 49 49 THR CB C 13 70.120 0.022 . 1 . . . . . 48 THR CB . 52456 1 219 . 1 . 1 49 49 THR N N 15 113.041 0.031 . 1 . . . . . 48 THR N . 52456 1 220 . 1 . 1 50 50 GLN H H 1 8.568 0.009 . 1 . . . . . 49 GLN H . 52456 1 221 . 1 . 1 50 50 GLN C C 13 176.050 0.020 . 1 . . . . . 49 GLN C . 52456 1 222 . 1 . 1 50 50 GLN CA C 13 56.462 0.056 . 1 . . . . . 49 GLN CA . 52456 1 223 . 1 . 1 50 50 GLN CB C 13 31.048 0.001 . 1 . . . . . 49 GLN CB . 52456 1 224 . 1 . 1 50 50 GLN N N 15 122.591 0.033 . 1 . . . . . 49 GLN N . 52456 1 225 . 1 . 1 51 51 LYS H H 1 8.468 0.009 . 1 . . . . . 50 LYS H . 52456 1 226 . 1 . 1 51 51 LYS C C 13 176.338 0.014 . 1 . . . . . 50 LYS C . 52456 1 227 . 1 . 1 51 51 LYS CA C 13 56.564 0.024 . 1 . . . . . 50 LYS CA . 52456 1 228 . 1 . 1 51 51 LYS CB C 13 33.335 0.018 . 1 . . . . . 50 LYS CB . 52456 1 229 . 1 . 1 51 51 LYS N N 15 122.823 0.024 . 1 . . . . . 50 LYS N . 52456 1 230 . 1 . 1 52 52 ALA H H 1 8.426 0.004 . 1 . . . . . 51 ALA H . 52456 1 231 . 1 . 1 52 52 ALA C C 13 177.687 0.015 . 1 . . . . . 51 ALA C . 52456 1 232 . 1 . 1 52 52 ALA CA C 13 52.550 0.017 . 1 . . . . . 51 ALA CA . 52456 1 233 . 1 . 1 52 52 ALA CB C 13 19.418 0.021 . 1 . . . . . 51 ALA CB . 52456 1 234 . 1 . 1 52 52 ALA N N 15 125.354 0.020 . 1 . . . . . 51 ALA N . 52456 1 235 . 1 . 1 53 53 LYS H H 1 8.458 0.003 . 1 . . . . . 52 LYS H . 52456 1 236 . 1 . 1 53 53 LYS C C 13 176.549 0.016 . 1 . . . . . 52 LYS C . 52456 1 237 . 1 . 1 53 53 LYS CA C 13 56.547 0.023 . 1 . . . . . 52 LYS CA . 52456 1 238 . 1 . 1 53 53 LYS CB C 13 33.491 0.033 . 1 . . . . . 52 LYS CB . 52456 1 239 . 1 . 1 53 53 LYS N N 15 121.714 0.025 . 1 . . . . . 52 LYS N . 52456 1 240 . 1 . 1 54 54 LYS H H 1 8.533 0.003 . 1 . . . . . 53 LYS H . 52456 1 241 . 1 . 1 54 54 LYS C C 13 176.116 0.013 . 1 . . . . . 53 LYS C . 52456 1 242 . 1 . 1 54 54 LYS CA C 13 56.411 0.100 . 1 . . . . . 53 LYS CA . 52456 1 243 . 1 . 1 54 54 LYS CB C 13 33.384 0.009 . 1 . . . . . 53 LYS CB . 52456 1 244 . 1 . 1 54 54 LYS N N 15 123.510 0.019 . 1 . . . . . 53 LYS N . 52456 1 245 . 1 . 1 55 55 LEU H H 1 8.437 0.004 . 1 . . . . . 54 LEU H . 52456 1 246 . 1 . 1 55 55 LEU C C 13 176.757 0.006 . 1 . . . . . 54 LEU C . 52456 1 247 . 1 . 1 55 55 LEU CA C 13 55.013 0.032 . 1 . . . . . 54 LEU CA . 52456 1 248 . 1 . 1 55 55 LEU CB C 13 42.924 0.028 . 1 . . . . . 54 LEU CB . 52456 1 249 . 1 . 1 55 55 LEU N N 15 124.358 0.015 . 1 . . . . . 54 LEU N . 52456 1 250 . 1 . 1 56 56 PHE H H 1 8.575 0.004 . 1 . . . . . 55 PHE H . 52456 1 251 . 1 . 1 56 56 PHE C C 13 175.440 0.014 . 1 . . . . . 55 PHE C . 52456 1 252 . 1 . 1 56 56 PHE CA C 13 57.558 0.063 . 1 . . . . . 55 PHE CA . 52456 1 253 . 1 . 1 56 56 PHE CB C 13 39.698 0.004 . 1 . . . . . 55 PHE CB . 52456 1 254 . 1 . 1 56 56 PHE N N 15 122.290 0.025 . 1 . . . . . 55 PHE N . 52456 1 255 . 1 . 1 57 57 LEU H H 1 8.425 0.003 . 1 . . . . . 56 LEU H . 52456 1 256 . 1 . 1 57 57 LEU C C 13 176.891 0.012 . 1 . . . . . 56 LEU C . 52456 1 257 . 1 . 1 57 57 LEU CA C 13 54.944 0.017 . 1 . . . . . 56 LEU CA . 52456 1 258 . 1 . 1 57 57 LEU CB C 13 42.721 0.046 . 1 . . . . . 56 LEU CB . 52456 1 259 . 1 . 1 57 57 LEU N N 15 124.793 0.024 . 1 . . . . . 56 LEU N . 52456 1 260 . 1 . 1 58 58 GLN H H 1 8.524 0.004 . 1 . . . . . 57 GLN H . 52456 1 261 . 1 . 1 58 58 GLN C C 13 175.733 0.000 . 1 . . . . . 57 GLN C . 52456 1 262 . 1 . 1 58 58 GLN CA C 13 56.158 0.000 . 1 . . . . . 57 GLN CA . 52456 1 263 . 1 . 1 58 58 GLN CB C 13 29.795 0.000 . 1 . . . . . 57 GLN CB . 52456 1 264 . 1 . 1 58 58 GLN N N 15 121.405 0.043 . 1 . . . . . 57 GLN N . 52456 1 265 . 1 . 1 59 59 HIS H H 1 8.515 0.007 . 1 . . . . . 58 HIS H . 52456 1 266 . 1 . 1 59 59 HIS C C 13 175.454 0.006 . 1 . . . . . 58 HIS C . 52456 1 267 . 1 . 1 59 59 HIS CA C 13 56.649 0.029 . 1 . . . . . 58 HIS CA . 52456 1 268 . 1 . 1 59 59 HIS CB C 13 31.331 0.009 . 1 . . . . . 58 HIS CB . 52456 1 269 . 1 . 1 59 59 HIS N N 15 121.420 0.041 . 1 . . . . . 58 HIS N . 52456 1 270 . 1 . 1 60 60 ILE H H 1 8.087 0.002 . 1 . . . . . 59 ILE H . 52456 1 271 . 1 . 1 60 60 ILE C C 13 175.766 0.012 . 1 . . . . . 59 ILE C . 52456 1 272 . 1 . 1 60 60 ILE CA C 13 61.140 0.044 . 1 . . . . . 59 ILE CA . 52456 1 273 . 1 . 1 60 60 ILE CB C 13 38.927 0.013 . 1 . . . . . 59 ILE CB . 52456 1 274 . 1 . 1 60 60 ILE N N 15 122.293 0.023 . 1 . . . . . 59 ILE N . 52456 1 275 . 1 . 1 61 61 HIS H H 1 8.491 0.002 . 1 . . . . . 60 HIS H . 52456 1 276 . 1 . 1 61 61 HIS C C 13 175.411 0.007 . 1 . . . . . 60 HIS C . 52456 1 277 . 1 . 1 61 61 HIS CA C 13 56.519 0.003 . 1 . . . . . 60 HIS CA . 52456 1 278 . 1 . 1 61 61 HIS CB C 13 31.468 0.039 . 1 . . . . . 60 HIS CB . 52456 1 279 . 1 . 1 61 61 HIS N N 15 124.385 0.021 . 1 . . . . . 60 HIS N . 52456 1 280 . 1 . 1 62 62 ARG H H 1 8.419 0.003 . 1 . . . . . 61 ARG H . 52456 1 281 . 1 . 1 62 62 ARG C C 13 176.014 0.015 . 1 . . . . . 61 ARG C . 52456 1 282 . 1 . 1 62 62 ARG CA C 13 56.117 0.029 . 1 . . . . . 61 ARG CA . 52456 1 283 . 1 . 1 62 62 ARG CB C 13 31.269 0.026 . 1 . . . . . 61 ARG CB . 52456 1 284 . 1 . 1 62 62 ARG N N 15 123.004 0.035 . 1 . . . . . 61 ARG N . 52456 1 285 . 1 . 1 63 63 LEU H H 1 8.528 0.004 . 1 . . . . . 62 LEU H . 52456 1 286 . 1 . 1 63 63 LEU C C 13 177.253 0.017 . 1 . . . . . 62 LEU C . 52456 1 287 . 1 . 1 63 63 LEU CA C 13 55.167 0.046 . 1 . . . . . 62 LEU CA . 52456 1 288 . 1 . 1 63 63 LEU CB C 13 42.585 0.007 . 1 . . . . . 62 LEU CB . 52456 1 289 . 1 . 1 63 63 LEU N N 15 124.173 0.041 . 1 . . . . . 62 LEU N . 52456 1 290 . 1 . 1 64 64 LYS H H 1 8.551 0.003 . 1 . . . . . 63 LYS H . 52456 1 291 . 1 . 1 64 64 LYS C C 13 176.152 0.020 . 1 . . . . . 63 LYS C . 52456 1 292 . 1 . 1 64 64 LYS CA C 13 56.603 0.045 . 1 . . . . . 63 LYS CA . 52456 1 293 . 1 . 1 64 64 LYS CB C 13 33.532 0.021 . 1 . . . . . 63 LYS CB . 52456 1 294 . 1 . 1 64 64 LYS N N 15 122.474 0.025 . 1 . . . . . 63 LYS N . 52456 1 295 . 1 . 1 65 65 HIS H H 1 8.442 0.006 . 1 . . . . . 64 HIS H . 52456 1 296 . 1 . 1 65 65 HIS C C 13 174.559 0.001 . 1 . . . . . 64 HIS C . 52456 1 297 . 1 . 1 65 65 HIS CA C 13 56.456 0.019 . 1 . . . . . 64 HIS CA . 52456 1 298 . 1 . 1 65 65 HIS CB C 13 31.057 0.006 . 1 . . . . . 64 HIS CB . 52456 1 299 . 1 . 1 65 65 HIS N N 15 121.577 0.020 . 1 . . . . . 64 HIS N . 52456 1 300 . 1 . 1 66 66 GLU H H 1 8.112 0.002 . 1 . . . . . 65 GLU H . 52456 1 301 . 1 . 1 66 66 GLU C C 13 175.010 0.000 . 1 . . . . . 65 GLU C . 52456 1 302 . 1 . 1 66 66 GLU CA C 13 58.227 0.000 . 1 . . . . . 65 GLU CA . 52456 1 303 . 1 . 1 66 66 GLU CB C 13 31.207 0.000 . 1 . . . . . 65 GLU CB . 52456 1 304 . 1 . 1 66 66 GLU N N 15 127.366 0.036 . 1 . . . . . 65 GLU N . 52456 1 stop_ save_