data_52455 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52455 _Entry.Title ; Backbone 1H, 15N, and 13C resonance assignments of FF1 domain from P190A RhoGAP in 5 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 5 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 52455 2 Ramon Pinheiro-Aguiar . . . 0000-0002-6387-7366 52455 3 Fabio Almeida . C.L. . 0000-0001-6046-7006 52455 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' . 52455 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52455 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 233 52455 '15N chemical shifts' 77 52455 '1H chemical shifts' 76 52455 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 2024-05-10 update BMRB 'update entry citation' 52455 1 . . 2024-10-22 2024-05-10 original author 'original release' 52455 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' 52455 BMRB 52456 'Backbone 1H, 15N, and 13C resonance assignments of FF1 domain from P190A RhoGAP in 8 M urea.' 52455 PDB 2k85 'p190-A RhoGAP FF1 domain' 52455 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52455 _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. . . . 52455 1 2 Dmitry Korzhnev D. M. . . 52455 1 3 Ramon Pinheiro-Aguiar R. . . . 52455 1 4 Fabio Almeida . . . . 52455 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'FF domain' 52455 1 Protein 52455 1 Unfolded 52455 1 Urea 52455 1 'p190A RhoGAP' 52455 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52455 _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 . . . 52455 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52455 _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 ; MGSSHHHHHHSSGLVPRGSH MENLYFQGSQQIATAKDKYE WLVSRIVKNHNENWLSVSRK MQASPEYQDYVYLEGTQKAK KLFLQHIHRLKHE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq -27MGSSHHHHHHSSGLVPRGSHMENLYFQGSQQIATAKDKYEWLVSRIVKNHNENWLSVSRKMQASPEYQDYVYLEGTQKAKKLFLQHIHRLKHE65 _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 93 _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 -27 MET . 52455 1 2 -26 GLY . 52455 1 3 -25 SER . 52455 1 4 -24 SER . 52455 1 5 -23 HIS . 52455 1 6 -22 HIS . 52455 1 7 -21 HIS . 52455 1 8 -20 HIS . 52455 1 9 -19 HIS . 52455 1 10 -18 HIS . 52455 1 11 -17 SER . 52455 1 12 -16 SER . 52455 1 13 -15 GLY . 52455 1 14 -14 LEU . 52455 1 15 -13 VAL . 52455 1 16 -12 PRO . 52455 1 17 -11 ARG . 52455 1 18 -10 GLY . 52455 1 19 -9 SER . 52455 1 20 -8 HIS . 52455 1 21 -7 MET . 52455 1 22 -6 GLU . 52455 1 23 -5 ASN . 52455 1 24 -4 LEU . 52455 1 25 -3 TYR . 52455 1 26 -2 PHE . 52455 1 27 -1 GLN . 52455 1 28 0 GLY . 52455 1 29 1 SER . 52455 1 30 2 GLN . 52455 1 31 3 GLN . 52455 1 32 4 ILE . 52455 1 33 5 ALA . 52455 1 34 6 THR . 52455 1 35 7 ALA . 52455 1 36 8 LYS . 52455 1 37 9 ASP . 52455 1 38 10 LYS . 52455 1 39 11 TYR . 52455 1 40 12 GLU . 52455 1 41 13 TRP . 52455 1 42 14 LEU . 52455 1 43 15 VAL . 52455 1 44 16 SER . 52455 1 45 17 ARG . 52455 1 46 18 ILE . 52455 1 47 19 VAL . 52455 1 48 20 LYS . 52455 1 49 21 ASN . 52455 1 50 22 HIS . 52455 1 51 23 ASN . 52455 1 52 24 GLU . 52455 1 53 25 ASN . 52455 1 54 26 TRP . 52455 1 55 27 LEU . 52455 1 56 28 SER . 52455 1 57 29 VAL . 52455 1 58 30 SER . 52455 1 59 31 ARG . 52455 1 60 32 LYS . 52455 1 61 33 MET . 52455 1 62 34 GLN . 52455 1 63 35 ALA . 52455 1 64 36 SER . 52455 1 65 37 PRO . 52455 1 66 38 GLU . 52455 1 67 39 TYR . 52455 1 68 40 GLN . 52455 1 69 41 ASP . 52455 1 70 42 TYR . 52455 1 71 43 VAL . 52455 1 72 44 TYR . 52455 1 73 45 LEU . 52455 1 74 46 GLU . 52455 1 75 47 GLY . 52455 1 76 48 THR . 52455 1 77 49 GLN . 52455 1 78 50 LYS . 52455 1 79 51 ALA . 52455 1 80 52 LYS . 52455 1 81 53 LYS . 52455 1 82 54 LEU . 52455 1 83 55 PHE . 52455 1 84 56 LEU . 52455 1 85 57 GLN . 52455 1 86 58 HIS . 52455 1 87 59 ILE . 52455 1 88 60 HIS . 52455 1 89 61 ARG . 52455 1 90 62 LEU . 52455 1 91 63 LYS . 52455 1 92 64 HIS . 52455 1 93 65 GLU . 52455 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 . MET 1 1 52455 1 . GLY 2 2 52455 1 . SER 3 3 52455 1 . SER 4 4 52455 1 . HIS 5 5 52455 1 . HIS 6 6 52455 1 . HIS 7 7 52455 1 . HIS 8 8 52455 1 . HIS 9 9 52455 1 . HIS 10 10 52455 1 . SER 11 11 52455 1 . SER 12 12 52455 1 . GLY 13 13 52455 1 . LEU 14 14 52455 1 . VAL 15 15 52455 1 . PRO 16 16 52455 1 . ARG 17 17 52455 1 . GLY 18 18 52455 1 . SER 19 19 52455 1 . HIS 20 20 52455 1 . MET 21 21 52455 1 . GLU 22 22 52455 1 . ASN 23 23 52455 1 . LEU 24 24 52455 1 . TYR 25 25 52455 1 . PHE 26 26 52455 1 . GLN 27 27 52455 1 . GLY 28 28 52455 1 . SER 29 29 52455 1 . GLN 30 30 52455 1 . GLN 31 31 52455 1 . ILE 32 32 52455 1 . ALA 33 33 52455 1 . THR 34 34 52455 1 . ALA 35 35 52455 1 . LYS 36 36 52455 1 . ASP 37 37 52455 1 . LYS 38 38 52455 1 . TYR 39 39 52455 1 . GLU 40 40 52455 1 . TRP 41 41 52455 1 . LEU 42 42 52455 1 . VAL 43 43 52455 1 . SER 44 44 52455 1 . ARG 45 45 52455 1 . ILE 46 46 52455 1 . VAL 47 47 52455 1 . LYS 48 48 52455 1 . ASN 49 49 52455 1 . HIS 50 50 52455 1 . ASN 51 51 52455 1 . GLU 52 52 52455 1 . ASN 53 53 52455 1 . TRP 54 54 52455 1 . LEU 55 55 52455 1 . SER 56 56 52455 1 . VAL 57 57 52455 1 . SER 58 58 52455 1 . ARG 59 59 52455 1 . LYS 60 60 52455 1 . MET 61 61 52455 1 . GLN 62 62 52455 1 . ALA 63 63 52455 1 . SER 64 64 52455 1 . PRO 65 65 52455 1 . GLU 66 66 52455 1 . TYR 67 67 52455 1 . GLN 68 68 52455 1 . ASP 69 69 52455 1 . TYR 70 70 52455 1 . VAL 71 71 52455 1 . TYR 72 72 52455 1 . LEU 73 73 52455 1 . GLU 74 74 52455 1 . GLY 75 75 52455 1 . THR 76 76 52455 1 . GLN 77 77 52455 1 . LYS 78 78 52455 1 . ALA 79 79 52455 1 . LYS 80 80 52455 1 . LYS 81 81 52455 1 . LEU 82 82 52455 1 . PHE 83 83 52455 1 . LEU 84 84 52455 1 . GLN 85 85 52455 1 . HIS 86 86 52455 1 . ILE 87 87 52455 1 . HIS 88 88 52455 1 . ARG 89 89 52455 1 . LEU 90 90 52455 1 . LYS 91 91 52455 1 . HIS 92 92 52455 1 . GLU 93 93 52455 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 52455 _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' . 52455 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 52455 _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 . . . 52455 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52455 _Sample.ID 1 _Sample.Name 'FF1 domain in 5M urea' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Phosphate buffer 50 mM pH 7.2, 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 . . 600 . . uM 20 . . . 52455 1 2 'Phosphate Buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 52455 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52455 1 4 urea 'natural abundance' . . . . . . 5 . . M . . . . 52455 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 52455 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'FF1 domain 5 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 52455 1 pH 7.2 . pH 52455 1 pressure 1 . atm 52455 1 temperature 293 . K 52455 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52455 _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' . 52455 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 52455 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.033 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 52455 _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 . . . . . . . . . . . . . . . . . 52455 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52455 1 3 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52455 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52455 1 5 '3D HNCAN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52455 1 6 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52455 1 7 '3D HNN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52455 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 52455 _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 . . . . . 52455 1 H 1 DSS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . 52455 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 52455 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 52455 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'FF1 5M 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' . . . 52455 1 2 '3D HNCACB' . . . 52455 1 6 '3D HN(CO)CACB' . . . 52455 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 . . 52455 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 11 11 SER C C 13 174.746 0.018 . 1 . . . . . -17 SER C . 52455 1 2 . 1 . 1 11 11 SER CB C 13 64.098 0.000 . 1 . . . . . -17 SER CB . 52455 1 3 . 1 . 1 12 12 SER H H 1 8.611 0.007 . 1 . . . . . -16 SER H . 52455 1 4 . 1 . 1 12 12 SER C C 13 175.020 0.018 . 1 . . . . . -16 SER C . 52455 1 5 . 1 . 1 12 12 SER CA C 13 58.998 0.073 . 1 . . . . . -16 SER CA . 52455 1 6 . 1 . 1 12 12 SER CB C 13 64.010 0.019 . 1 . . . . . -16 SER CB . 52455 1 7 . 1 . 1 12 12 SER N N 15 118.250 0.037 . 1 . . . . . -16 SER N . 52455 1 8 . 1 . 1 13 13 GLY H H 1 8.491 0.007 . 1 . . . . . -15 GLY H . 52455 1 9 . 1 . 1 13 13 GLY C C 13 173.828 0.005 . 1 . . . . . -15 GLY C . 52455 1 10 . 1 . 1 13 13 GLY CA C 13 45.315 0.001 . 1 . . . . . -15 GLY CA . 52455 1 11 . 1 . 1 13 13 GLY N N 15 110.598 0.021 . 1 . . . . . -15 GLY N . 52455 1 12 . 1 . 1 14 14 LEU H H 1 8.138 0.002 . 1 . . . . . -14 LEU H . 52455 1 13 . 1 . 1 14 14 LEU C C 13 177.184 0.001 . 1 . . . . . -14 LEU C . 52455 1 14 . 1 . 1 14 14 LEU CA C 13 55.161 0.001 . 1 . . . . . -14 LEU CA . 52455 1 15 . 1 . 1 14 14 LEU CB C 13 42.582 0.001 . 1 . . . . . -14 LEU CB . 52455 1 16 . 1 . 1 14 14 LEU N N 15 121.639 0.015 . 1 . . . . . -14 LEU N . 52455 1 17 . 1 . 1 15 15 VAL H H 1 8.288 0.003 . 1 . . . . . -13 VAL H . 52455 1 18 . 1 . 1 15 15 VAL C C 13 174.491 0.000 . 1 . . . . . -13 VAL C . 52455 1 19 . 1 . 1 15 15 VAL CA C 13 59.935 0.000 . 1 . . . . . -13 VAL CA . 52455 1 20 . 1 . 1 15 15 VAL CB C 13 32.960 0.000 . 1 . . . . . -13 VAL CB . 52455 1 21 . 1 . 1 15 15 VAL N N 15 122.796 0.003 . 1 . . . . . -13 VAL N . 52455 1 22 . 1 . 1 16 16 PRO CA C 13 63.137 0.000 . 1 . . . . . -12 PRO CA . 52455 1 23 . 1 . 1 17 17 ARG H H 1 8.629 0.002 . 1 . . . . . -11 ARG H . 52455 1 24 . 1 . 1 17 17 ARG C C 13 177.072 0.004 . 1 . . . . . -11 ARG C . 52455 1 25 . 1 . 1 17 17 ARG CA C 13 56.699 0.024 . 1 . . . . . -11 ARG CA . 52455 1 26 . 1 . 1 17 17 ARG CB C 13 31.157 0.014 . 1 . . . . . -11 ARG CB . 52455 1 27 . 1 . 1 17 17 ARG N N 15 122.348 0.014 . 1 . . . . . -11 ARG N . 52455 1 28 . 1 . 1 18 18 GLY H H 1 8.627 0.003 . 1 . . . . . -10 GLY H . 52455 1 29 . 1 . 1 18 18 GLY C C 13 174.137 0.035 . 1 . . . . . -10 GLY C . 52455 1 30 . 1 . 1 18 18 GLY CA C 13 45.392 0.066 . 1 . . . . . -10 GLY CA . 52455 1 31 . 1 . 1 18 18 GLY N N 15 110.581 0.019 . 1 . . . . . -10 GLY N . 52455 1 32 . 1 . 1 19 19 SER H H 1 8.367 0.004 . 1 . . . . . -9 SER H . 52455 1 33 . 1 . 1 19 19 SER C C 13 174.796 0.013 . 1 . . . . . -9 SER C . 52455 1 34 . 1 . 1 19 19 SER CA C 13 58.834 0.005 . 1 . . . . . -9 SER CA . 52455 1 35 . 1 . 1 19 19 SER CB C 13 64.031 0.020 . 1 . . . . . -9 SER CB . 52455 1 36 . 1 . 1 19 19 SER N N 15 115.707 0.033 . 1 . . . . . -9 SER N . 52455 1 37 . 1 . 1 20 20 HIS H H 1 8.604 0.007 . 1 . . . . . -8 HIS H . 52455 1 38 . 1 . 1 20 20 HIS C C 13 175.913 0.000 . 1 . . . . . -8 HIS C . 52455 1 39 . 1 . 1 20 20 HIS CA C 13 56.181 0.000 . 1 . . . . . -8 HIS CA . 52455 1 40 . 1 . 1 20 20 HIS CB C 13 33.211 0.000 . 1 . . . . . -8 HIS CB . 52455 1 41 . 1 . 1 20 20 HIS N N 15 122.207 0.007 . 1 . . . . . -8 HIS N . 52455 1 42 . 1 . 1 22 22 GLU H H 1 8.531 0.005 . 1 . . . . . -6 GLU H . 52455 1 43 . 1 . 1 22 22 GLU C C 13 176.223 0.013 . 1 . . . . . -6 GLU C . 52455 1 44 . 1 . 1 22 22 GLU CA C 13 57.015 0.038 . 1 . . . . . -6 GLU CA . 52455 1 45 . 1 . 1 22 22 GLU CB C 13 30.513 0.023 . 1 . . . . . -6 GLU CB . 52455 1 46 . 1 . 1 22 22 GLU N N 15 121.755 0.022 . 1 . . . . . -6 GLU N . 52455 1 47 . 1 . 1 23 23 ASN H H 1 8.549 0.003 . 1 . . . . . -5 ASN H . 52455 1 48 . 1 . 1 23 23 ASN C C 13 175.134 0.000 . 1 . . . . . -5 ASN C . 52455 1 49 . 1 . 1 23 23 ASN CA C 13 53.520 0.001 . 1 . . . . . -5 ASN CA . 52455 1 50 . 1 . 1 23 23 ASN CB C 13 38.863 0.011 . 1 . . . . . -5 ASN CB . 52455 1 51 . 1 . 1 23 23 ASN N N 15 119.494 0.018 . 1 . . . . . -5 ASN N . 52455 1 52 . 1 . 1 24 24 LEU H H 1 8.222 0.014 . 1 . . . . . -4 LEU H . 52455 1 53 . 1 . 1 24 24 LEU C C 13 176.923 0.043 . 1 . . . . . -4 LEU C . 52455 1 54 . 1 . 1 24 24 LEU CA C 13 55.462 0.052 . 1 . . . . . -4 LEU CA . 52455 1 55 . 1 . 1 24 24 LEU CB C 13 42.546 0.026 . 1 . . . . . -4 LEU CB . 52455 1 56 . 1 . 1 24 24 LEU N N 15 122.511 0.048 . 1 . . . . . -4 LEU N . 52455 1 57 . 1 . 1 25 25 TYR H H 1 8.201 0.004 . 1 . . . . . -3 TYR H . 52455 1 58 . 1 . 1 25 25 TYR C C 13 175.541 0.014 . 1 . . . . . -3 TYR C . 52455 1 59 . 1 . 1 25 25 TYR CA C 13 57.983 0.011 . 1 . . . . . -3 TYR CA . 52455 1 60 . 1 . 1 25 25 TYR CB C 13 38.894 0.015 . 1 . . . . . -3 TYR CB . 52455 1 61 . 1 . 1 25 25 TYR N N 15 120.117 0.016 . 1 . . . . . -3 TYR N . 52455 1 62 . 1 . 1 26 26 PHE H H 1 8.198 0.005 . 1 . . . . . -2 PHE H . 52455 1 63 . 1 . 1 26 26 PHE C C 13 175.476 0.041 . 1 . . . . . -2 PHE C . 52455 1 64 . 1 . 1 26 26 PHE CA C 13 57.759 0.022 . 1 . . . . . -2 PHE CA . 52455 1 65 . 1 . 1 26 26 PHE CB C 13 39.912 0.011 . 1 . . . . . -2 PHE CB . 52455 1 66 . 1 . 1 26 26 PHE N N 15 121.885 0.013 . 1 . . . . . -2 PHE N . 52455 1 67 . 1 . 1 27 27 GLN H H 1 8.437 0.003 . 1 . . . . . -1 GLN H . 52455 1 68 . 1 . 1 27 27 GLN C C 13 176.187 0.070 . 1 . . . . . -1 GLN C . 52455 1 69 . 1 . 1 27 27 GLN CA C 13 56.128 0.037 . 1 . . . . . -1 GLN CA . 52455 1 70 . 1 . 1 27 27 GLN CB C 13 29.536 0.013 . 1 . . . . . -1 GLN CB . 52455 1 71 . 1 . 1 27 27 GLN N N 15 122.845 0.018 . 1 . . . . . -1 GLN N . 52455 1 72 . 1 . 1 28 28 GLY H H 1 8.064 0.003 . 1 . . . . . 0 GLY H . 52455 1 73 . 1 . 1 28 28 GLY C C 13 174.109 0.000 . 1 . . . . . 0 GLY C . 52455 1 74 . 1 . 1 28 28 GLY CA C 13 45.490 0.000 . 1 . . . . . 0 GLY CA . 52455 1 75 . 1 . 1 28 28 GLY N N 15 109.815 0.015 . 1 . . . . . 0 GLY N . 52455 1 76 . 1 . 1 29 29 SER H H 1 8.360 0.000 . 1 . . . . . 1 SER H . 52455 1 77 . 1 . 1 29 29 SER N N 15 115.675 0.038 . 1 . . . . . 1 SER N . 52455 1 78 . 1 . 1 31 31 GLN H H 1 8.508 0.000 . 1 . . . . . 3 GLN H . 52455 1 79 . 1 . 1 31 31 GLN C C 13 175.862 0.013 . 1 . . . . . 3 GLN C . 52455 1 80 . 1 . 1 31 31 GLN CA C 13 55.971 0.013 . 1 . . . . . 3 GLN CA . 52455 1 81 . 1 . 1 31 31 GLN CB C 13 29.543 0.007 . 1 . . . . . 3 GLN CB . 52455 1 82 . 1 . 1 31 31 GLN N N 15 121.852 0.006 . 1 . . . . . 3 GLN N . 52455 1 83 . 1 . 1 32 32 ILE H H 1 8.301 0.002 . 1 . . . . . 4 ILE H . 52455 1 84 . 1 . 1 32 32 ILE C C 13 175.959 0.011 . 1 . . . . . 4 ILE C . 52455 1 85 . 1 . 1 32 32 ILE CA C 13 61.230 0.008 . 1 . . . . . 4 ILE CA . 52455 1 86 . 1 . 1 32 32 ILE CB C 13 39.073 0.039 . 1 . . . . . 4 ILE CB . 52455 1 87 . 1 . 1 32 32 ILE N N 15 122.638 0.016 . 1 . . . . . 4 ILE N . 52455 1 88 . 1 . 1 33 33 ALA H H 1 8.533 0.002 . 1 . . . . . 5 ALA H . 52455 1 89 . 1 . 1 33 33 ALA C C 13 177.796 0.001 . 1 . . . . . 5 ALA C . 52455 1 90 . 1 . 1 33 33 ALA CA C 13 52.707 0.007 . 1 . . . . . 5 ALA CA . 52455 1 91 . 1 . 1 33 33 ALA CB C 13 19.384 0.009 . 1 . . . . . 5 ALA CB . 52455 1 92 . 1 . 1 33 33 ALA N N 15 128.416 0.012 . 1 . . . . . 5 ALA N . 52455 1 93 . 1 . 1 34 34 THR H H 1 8.255 0.002 . 1 . . . . . 6 THR H . 52455 1 94 . 1 . 1 34 34 THR C C 13 174.502 0.010 . 1 . . . . . 6 THR C . 52455 1 95 . 1 . 1 34 34 THR CA C 13 61.753 0.011 . 1 . . . . . 6 THR CA . 52455 1 96 . 1 . 1 34 34 THR CB C 13 70.286 0.042 . 1 . . . . . 6 THR CB . 52455 1 97 . 1 . 1 34 34 THR N N 15 113.667 0.010 . 1 . . . . . 6 THR N . 52455 1 98 . 1 . 1 35 35 ALA H H 1 8.434 0.004 . 1 . . . . . 7 ALA H . 52455 1 99 . 1 . 1 35 35 ALA C C 13 177.886 0.002 . 1 . . . . . 7 ALA C . 52455 1 100 . 1 . 1 35 35 ALA CA C 13 52.834 0.014 . 1 . . . . . 7 ALA CA . 52455 1 101 . 1 . 1 35 35 ALA CB C 13 19.349 0.008 . 1 . . . . . 7 ALA CB . 52455 1 102 . 1 . 1 35 35 ALA N N 15 126.328 0.011 . 1 . . . . . 7 ALA N . 52455 1 103 . 1 . 1 36 36 LYS H H 1 8.392 0.003 . 1 . . . . . 8 LYS H . 52455 1 104 . 1 . 1 36 36 LYS C C 13 176.550 0.014 . 1 . . . . . 8 LYS C . 52455 1 105 . 1 . 1 36 36 LYS CA C 13 56.973 0.014 . 1 . . . . . 8 LYS CA . 52455 1 106 . 1 . 1 36 36 LYS CB C 13 33.244 0.032 . 1 . . . . . 8 LYS CB . 52455 1 107 . 1 . 1 36 36 LYS N N 15 120.673 0.012 . 1 . . . . . 8 LYS N . 52455 1 108 . 1 . 1 37 37 ASP H H 1 8.354 0.003 . 1 . . . . . 9 ASP H . 52455 1 109 . 1 . 1 37 37 ASP C C 13 176.277 0.013 . 1 . . . . . 9 ASP C . 52455 1 110 . 1 . 1 37 37 ASP CA C 13 54.691 0.006 . 1 . . . . . 9 ASP CA . 52455 1 111 . 1 . 1 37 37 ASP CB C 13 41.485 0.001 . 1 . . . . . 9 ASP CB . 52455 1 112 . 1 . 1 37 37 ASP N N 15 120.819 0.012 . 1 . . . . . 9 ASP N . 52455 1 113 . 1 . 1 38 38 LYS H H 1 8.202 0.001 . 1 . . . . . 10 LYS H . 52455 1 114 . 1 . 1 38 38 LYS C C 13 176.391 0.001 . 1 . . . . . 10 LYS C . 52455 1 115 . 1 . 1 38 38 LYS CA C 13 57.020 0.006 . 1 . . . . . 10 LYS CA . 52455 1 116 . 1 . 1 38 38 LYS CB C 13 33.197 0.027 . 1 . . . . . 10 LYS CB . 52455 1 117 . 1 . 1 38 38 LYS N N 15 121.088 0.013 . 1 . . . . . 10 LYS N . 52455 1 118 . 1 . 1 39 39 TYR H H 1 8.271 0.002 . 1 . . . . . 11 TYR H . 52455 1 119 . 1 . 1 39 39 TYR C C 13 176.077 0.077 . 1 . . . . . 11 TYR C . 52455 1 120 . 1 . 1 39 39 TYR CA C 13 58.290 0.001 . 1 . . . . . 11 TYR CA . 52455 1 121 . 1 . 1 39 39 TYR CB C 13 38.594 0.002 . 1 . . . . . 11 TYR CB . 52455 1 122 . 1 . 1 39 39 TYR N N 15 120.800 0.029 . 1 . . . . . 11 TYR N . 52455 1 123 . 1 . 1 40 40 GLU H H 1 8.405 0.004 . 1 . . . . . 12 GLU H . 52455 1 124 . 1 . 1 40 40 GLU C C 13 176.219 0.000 . 1 . . . . . 12 GLU C . 52455 1 125 . 1 . 1 40 40 GLU CA C 13 57.273 0.001 . 1 . . . . . 12 GLU CA . 52455 1 126 . 1 . 1 40 40 GLU CB C 13 30.307 0.001 . 1 . . . . . 12 GLU CB . 52455 1 127 . 1 . 1 40 40 GLU N N 15 122.131 0.015 . 1 . . . . . 12 GLU N . 52455 1 128 . 1 . 1 41 41 TRP H H 1 8.071 0.005 . 1 . . . . . 13 TRP H . 52455 1 129 . 1 . 1 41 41 TRP C C 13 176.249 0.006 . 1 . . . . . 13 TRP C . 52455 1 130 . 1 . 1 41 41 TRP CA C 13 57.469 0.001 . 1 . . . . . 13 TRP CA . 52455 1 131 . 1 . 1 41 41 TRP CB C 13 29.526 0.001 . 1 . . . . . 13 TRP CB . 52455 1 132 . 1 . 1 41 41 TRP N N 15 121.256 0.015 . 1 . . . . . 13 TRP N . 52455 1 133 . 1 . 1 42 42 LEU H H 1 8.086 0.003 . 1 . . . . . 14 LEU H . 52455 1 134 . 1 . 1 42 42 LEU C C 13 177.361 0.002 . 1 . . . . . 14 LEU C . 52455 1 135 . 1 . 1 42 42 LEU CA C 13 55.452 0.038 . 1 . . . . . 14 LEU CA . 52455 1 136 . 1 . 1 42 42 LEU CB C 13 42.579 0.001 . 1 . . . . . 14 LEU CB . 52455 1 137 . 1 . 1 42 42 LEU N N 15 123.355 0.013 . 1 . . . . . 14 LEU N . 52455 1 138 . 1 . 1 43 43 VAL H H 1 8.097 0.007 . 1 . . . . . 15 VAL H . 52455 1 139 . 1 . 1 43 43 VAL C C 13 176.296 0.000 . 1 . . . . . 15 VAL C . 52455 1 140 . 1 . 1 43 43 VAL CA C 13 62.696 0.044 . 1 . . . . . 15 VAL CA . 52455 1 141 . 1 . 1 43 43 VAL CB C 13 33.022 0.076 . 1 . . . . . 15 VAL CB . 52455 1 142 . 1 . 1 43 43 VAL N N 15 120.374 0.014 . 1 . . . . . 15 VAL N . 52455 1 143 . 1 . 1 44 44 SER H H 1 8.331 0.004 . 1 . . . . . 16 SER H . 52455 1 144 . 1 . 1 44 44 SER C C 13 174.512 0.020 . 1 . . . . . 16 SER C . 52455 1 145 . 1 . 1 44 44 SER CA C 13 58.699 0.013 . 1 . . . . . 16 SER CA . 52455 1 146 . 1 . 1 44 44 SER CB C 13 63.945 0.036 . 1 . . . . . 16 SER CB . 52455 1 147 . 1 . 1 44 44 SER N N 15 118.792 0.012 . 1 . . . . . 16 SER N . 52455 1 148 . 1 . 1 45 45 ARG H H 1 8.369 0.005 . 1 . . . . . 17 ARG H . 52455 1 149 . 1 . 1 45 45 ARG C C 13 175.999 0.010 . 1 . . . . . 17 ARG C . 52455 1 150 . 1 . 1 45 45 ARG CA C 13 56.207 0.010 . 1 . . . . . 17 ARG CA . 52455 1 151 . 1 . 1 45 45 ARG CB C 13 31.043 0.079 . 1 . . . . . 17 ARG CB . 52455 1 152 . 1 . 1 45 45 ARG N N 15 123.295 0.009 . 1 . . . . . 17 ARG N . 52455 1 153 . 1 . 1 46 46 ILE H H 1 8.247 0.002 . 1 . . . . . 18 ILE H . 52455 1 154 . 1 . 1 46 46 ILE C C 13 176.160 0.001 . 1 . . . . . 18 ILE C . 52455 1 155 . 1 . 1 46 46 ILE CA C 13 61.253 0.011 . 1 . . . . . 18 ILE CA . 52455 1 156 . 1 . 1 46 46 ILE CB C 13 38.703 0.073 . 1 . . . . . 18 ILE CB . 52455 1 157 . 1 . 1 46 46 ILE N N 15 122.443 0.014 . 1 . . . . . 18 ILE N . 52455 1 158 . 1 . 1 47 47 VAL H H 1 8.389 0.005 . 1 . . . . . 19 VAL H . 52455 1 159 . 1 . 1 47 47 VAL C C 13 175.886 0.000 . 1 . . . . . 19 VAL C . 52455 1 160 . 1 . 1 47 47 VAL CA C 13 62.356 0.001 . 1 . . . . . 19 VAL CA . 52455 1 161 . 1 . 1 47 47 VAL CB C 13 32.882 0.059 . 1 . . . . . 19 VAL CB . 52455 1 162 . 1 . 1 47 47 VAL N N 15 125.809 0.009 . 1 . . . . . 19 VAL N . 52455 1 163 . 1 . 1 48 48 LYS H H 1 8.520 0.001 . 1 . . . . . 20 LYS H . 52455 1 164 . 1 . 1 48 48 LYS C C 13 176.012 0.011 . 1 . . . . . 20 LYS C . 52455 1 165 . 1 . 1 48 48 LYS CA C 13 56.230 0.022 . 1 . . . . . 20 LYS CA . 52455 1 166 . 1 . 1 48 48 LYS CB C 13 33.364 0.071 . 1 . . . . . 20 LYS CB . 52455 1 167 . 1 . 1 48 48 LYS N N 15 125.905 0.017 . 1 . . . . . 20 LYS N . 52455 1 168 . 1 . 1 49 49 ASN H H 1 8.595 0.010 . 1 . . . . . 21 ASN H . 52455 1 169 . 1 . 1 49 49 ASN C C 13 176.439 0.000 . 1 . . . . . 21 ASN C . 52455 1 170 . 1 . 1 49 49 ASN CA C 13 53.235 0.000 . 1 . . . . . 21 ASN CA . 52455 1 171 . 1 . 1 49 49 ASN CB C 13 39.147 0.000 . 1 . . . . . 21 ASN CB . 52455 1 172 . 1 . 1 49 49 ASN N N 15 120.465 0.016 . 1 . . . . . 21 ASN N . 52455 1 173 . 1 . 1 50 50 HIS C C 13 175.182 0.000 . 1 . . . . . 22 HIS C . 52455 1 174 . 1 . 1 50 50 HIS CA C 13 56.997 0.012 . 1 . . . . . 22 HIS CA . 52455 1 175 . 1 . 1 50 50 HIS CB C 13 30.900 0.019 . 1 . . . . . 22 HIS CB . 52455 1 176 . 1 . 1 50 50 HIS N N 15 120.814 0.000 . 1 . . . . . 22 HIS N . 52455 1 177 . 1 . 1 51 51 ASN H H 1 8.469 0.010 . 1 . . . . . 23 ASN H . 52455 1 178 . 1 . 1 51 51 ASN C C 13 175.277 0.011 . 1 . . . . . 23 ASN C . 52455 1 179 . 1 . 1 51 51 ASN CA C 13 53.532 0.013 . 1 . . . . . 23 ASN CA . 52455 1 180 . 1 . 1 51 51 ASN CB C 13 39.085 0.040 . 1 . . . . . 23 ASN CB . 52455 1 181 . 1 . 1 51 51 ASN N N 15 119.807 0.021 . 1 . . . . . 23 ASN N . 52455 1 182 . 1 . 1 52 52 GLU H H 1 8.559 0.006 . 1 . . . . . 24 GLU H . 52455 1 183 . 1 . 1 52 52 GLU C C 13 176.346 0.006 . 1 . . . . . 24 GLU C . 52455 1 184 . 1 . 1 52 52 GLU CA C 13 57.039 0.001 . 1 . . . . . 24 GLU CA . 52455 1 185 . 1 . 1 52 52 GLU CB C 13 30.072 0.001 . 1 . . . . . 24 GLU CB . 52455 1 186 . 1 . 1 52 52 GLU N N 15 121.326 0.027 . 1 . . . . . 24 GLU N . 52455 1 187 . 1 . 1 53 53 ASN H H 1 8.494 0.002 . 1 . . . . . 25 ASN H . 52455 1 188 . 1 . 1 53 53 ASN C C 13 175.322 0.002 . 1 . . . . . 25 ASN C . 52455 1 189 . 1 . 1 53 53 ASN CA C 13 53.490 0.051 . 1 . . . . . 25 ASN CA . 52455 1 190 . 1 . 1 53 53 ASN CB C 13 38.787 0.036 . 1 . . . . . 25 ASN CB . 52455 1 191 . 1 . 1 53 53 ASN N N 15 119.321 0.016 . 1 . . . . . 25 ASN N . 52455 1 192 . 1 . 1 54 54 TRP H H 1 8.137 0.004 . 1 . . . . . 26 TRP H . 52455 1 193 . 1 . 1 54 54 TRP C C 13 176.296 0.000 . 1 . . . . . 26 TRP C . 52455 1 194 . 1 . 1 54 54 TRP CA C 13 57.769 0.006 . 1 . . . . . 26 TRP CA . 52455 1 195 . 1 . 1 54 54 TRP CB C 13 29.518 0.011 . 1 . . . . . 26 TRP CB . 52455 1 196 . 1 . 1 54 54 TRP N N 15 121.535 0.020 . 1 . . . . . 26 TRP N . 52455 1 197 . 1 . 1 55 55 LEU H H 1 8.064 0.002 . 1 . . . . . 27 LEU H . 52455 1 198 . 1 . 1 55 55 LEU C C 13 177.322 0.001 . 1 . . . . . 27 LEU C . 52455 1 199 . 1 . 1 55 55 LEU CA C 13 55.398 0.001 . 1 . . . . . 27 LEU CA . 52455 1 200 . 1 . 1 55 55 LEU CB C 13 42.527 0.036 . 1 . . . . . 27 LEU CB . 52455 1 201 . 1 . 1 55 55 LEU N N 15 122.876 0.025 . 1 . . . . . 27 LEU N . 52455 1 202 . 1 . 1 56 56 SER H H 1 8.211 0.005 . 1 . . . . . 28 SER H . 52455 1 203 . 1 . 1 56 56 SER C C 13 174.901 0.002 . 1 . . . . . 28 SER C . 52455 1 204 . 1 . 1 56 56 SER CA C 13 58.844 0.004 . 1 . . . . . 28 SER CA . 52455 1 205 . 1 . 1 56 56 SER CB C 13 63.890 0.010 . 1 . . . . . 28 SER CB . 52455 1 206 . 1 . 1 56 56 SER N N 15 116.366 0.014 . 1 . . . . . 28 SER N . 52455 1 207 . 1 . 1 57 57 VAL H H 1 8.126 0.002 . 1 . . . . . 29 VAL H . 52455 1 208 . 1 . 1 57 57 VAL C C 13 176.318 0.013 . 1 . . . . . 29 VAL C . 52455 1 209 . 1 . 1 57 57 VAL CA C 13 62.670 0.062 . 1 . . . . . 29 VAL CA . 52455 1 210 . 1 . 1 57 57 VAL CB C 13 33.045 0.061 . 1 . . . . . 29 VAL CB . 52455 1 211 . 1 . 1 57 57 VAL N N 15 121.228 0.004 . 1 . . . . . 29 VAL N . 52455 1 212 . 1 . 1 58 58 SER H H 1 8.388 0.005 . 1 . . . . . 30 SER H . 52455 1 213 . 1 . 1 58 58 SER C C 13 174.834 0.027 . 1 . . . . . 30 SER C . 52455 1 214 . 1 . 1 58 58 SER CA C 13 58.786 0.074 . 1 . . . . . 30 SER CA . 52455 1 215 . 1 . 1 58 58 SER CB C 13 63.866 0.078 . 1 . . . . . 30 SER CB . 52455 1 216 . 1 . 1 58 58 SER N N 15 118.817 0.024 . 1 . . . . . 30 SER N . 52455 1 217 . 1 . 1 59 59 ARG H H 1 8.438 0.005 . 1 . . . . . 31 ARG H . 52455 1 218 . 1 . 1 59 59 ARG C C 13 176.393 0.000 . 1 . . . . . 31 ARG C . 52455 1 219 . 1 . 1 59 59 ARG CA C 13 56.483 0.000 . 1 . . . . . 31 ARG CA . 52455 1 220 . 1 . 1 59 59 ARG CB C 13 30.854 0.000 . 1 . . . . . 31 ARG CB . 52455 1 221 . 1 . 1 59 59 ARG N N 15 123.455 0.011 . 1 . . . . . 31 ARG N . 52455 1 222 . 1 . 1 60 60 LYS C C 13 176.774 0.000 . 1 . . . . . 32 LYS C . 52455 1 223 . 1 . 1 60 60 LYS CA C 13 56.726 0.000 . 1 . . . . . 32 LYS CA . 52455 1 224 . 1 . 1 60 60 LYS CB C 13 33.006 0.000 . 1 . . . . . 32 LYS CB . 52455 1 225 . 1 . 1 61 61 MET H H 1 8.502 0.004 . 1 . . . . . 33 MET H . 52455 1 226 . 1 . 1 61 61 MET C C 13 176.252 0.002 . 1 . . . . . 33 MET C . 52455 1 227 . 1 . 1 61 61 MET CA C 13 56.905 0.037 . 1 . . . . . 33 MET CA . 52455 1 228 . 1 . 1 61 61 MET CB C 13 33.005 0.025 . 1 . . . . . 33 MET CB . 52455 1 229 . 1 . 1 61 61 MET N N 15 122.190 0.020 . 1 . . . . . 33 MET N . 52455 1 230 . 1 . 1 62 62 GLN H H 1 8.497 0.009 . 1 . . . . . 34 GLN H . 52455 1 231 . 1 . 1 62 62 GLN C C 13 175.490 0.017 . 1 . . . . . 34 GLN C . 52455 1 232 . 1 . 1 62 62 GLN CA C 13 55.922 0.008 . 1 . . . . . 34 GLN CA . 52455 1 233 . 1 . 1 62 62 GLN CB C 13 29.664 0.073 . 1 . . . . . 34 GLN CB . 52455 1 234 . 1 . 1 62 62 GLN N N 15 121.851 0.023 . 1 . . . . . 34 GLN N . 52455 1 235 . 1 . 1 63 63 ALA H H 1 8.460 0.003 . 1 . . . . . 35 ALA H . 52455 1 236 . 1 . 1 63 63 ALA C C 13 177.415 0.002 . 1 . . . . . 35 ALA C . 52455 1 237 . 1 . 1 63 63 ALA CA C 13 52.445 0.010 . 1 . . . . . 35 ALA CA . 52455 1 238 . 1 . 1 63 63 ALA CB C 13 19.496 0.065 . 1 . . . . . 35 ALA CB . 52455 1 239 . 1 . 1 63 63 ALA N N 15 125.559 0.006 . 1 . . . . . 35 ALA N . 52455 1 240 . 1 . 1 64 64 SER H H 1 8.434 0.004 . 1 . . . . . 36 SER H . 52455 1 241 . 1 . 1 64 64 SER C C 13 172.997 0.000 . 1 . . . . . 36 SER C . 52455 1 242 . 1 . 1 64 64 SER CA C 13 59.322 0.000 . 1 . . . . . 36 SER CA . 52455 1 243 . 1 . 1 64 64 SER CB C 13 63.433 0.000 . 1 . . . . . 36 SER CB . 52455 1 244 . 1 . 1 64 64 SER N N 15 116.765 0.016 . 1 . . . . . 36 SER N . 52455 1 245 . 1 . 1 65 65 PRO C C 13 176.826 0.000 . 1 . . . . . 37 PRO C . 52455 1 246 . 1 . 1 65 65 PRO CA C 13 63.684 0.000 . 1 . . . . . 37 PRO CA . 52455 1 247 . 1 . 1 65 65 PRO CB C 13 32.181 0.000 . 1 . . . . . 37 PRO CB . 52455 1 248 . 1 . 1 66 66 GLU H H 1 8.585 0.002 . 1 . . . . . 38 GLU H . 52455 1 249 . 1 . 1 66 66 GLU C C 13 176.310 0.000 . 1 . . . . . 38 GLU C . 52455 1 250 . 1 . 1 66 66 GLU CA C 13 57.013 0.036 . 1 . . . . . 38 GLU CA . 52455 1 251 . 1 . 1 66 66 GLU CB C 13 30.302 0.007 . 1 . . . . . 38 GLU CB . 52455 1 252 . 1 . 1 66 66 GLU N N 15 120.385 0.011 . 1 . . . . . 38 GLU N . 52455 1 253 . 1 . 1 67 67 TYR H H 1 8.179 0.002 . 1 . . . . . 39 TYR H . 52455 1 254 . 1 . 1 67 67 TYR C C 13 175.698 0.005 . 1 . . . . . 39 TYR C . 52455 1 255 . 1 . 1 67 67 TYR CA C 13 58.056 0.001 . 1 . . . . . 39 TYR CA . 52455 1 256 . 1 . 1 67 67 TYR CB C 13 39.023 0.054 . 1 . . . . . 39 TYR CB . 52455 1 257 . 1 . 1 67 67 TYR N N 15 120.807 0.008 . 1 . . . . . 39 TYR N . 52455 1 258 . 1 . 1 68 68 GLN H H 1 8.276 0.004 . 1 . . . . . 40 GLN H . 52455 1 259 . 1 . 1 68 68 GLN C C 13 175.186 0.002 . 1 . . . . . 40 GLN C . 52455 1 260 . 1 . 1 68 68 GLN CA C 13 55.678 0.030 . 1 . . . . . 40 GLN CA . 52455 1 261 . 1 . 1 68 68 GLN CB C 13 29.846 0.019 . 1 . . . . . 40 GLN CB . 52455 1 262 . 1 . 1 68 68 GLN N N 15 122.001 0.009 . 1 . . . . . 40 GLN N . 52455 1 263 . 1 . 1 69 69 ASP H H 1 8.360 0.004 . 1 . . . . . 41 ASP H . 52455 1 264 . 1 . 1 69 69 ASP C C 13 175.832 0.001 . 1 . . . . . 41 ASP C . 52455 1 265 . 1 . 1 69 69 ASP CA C 13 54.614 0.002 . 1 . . . . . 41 ASP CA . 52455 1 266 . 1 . 1 69 69 ASP CB C 13 41.490 0.009 . 1 . . . . . 41 ASP CB . 52455 1 267 . 1 . 1 69 69 ASP N N 15 121.554 0.006 . 1 . . . . . 41 ASP N . 52455 1 268 . 1 . 1 70 70 TYR H H 1 8.128 0.001 . 1 . . . . . 42 TYR H . 52455 1 269 . 1 . 1 70 70 TYR C C 13 175.468 0.006 . 1 . . . . . 42 TYR C . 52455 1 270 . 1 . 1 70 70 TYR CA C 13 58.316 0.035 . 1 . . . . . 42 TYR CA . 52455 1 271 . 1 . 1 70 70 TYR CB C 13 39.085 0.033 . 1 . . . . . 42 TYR CB . 52455 1 272 . 1 . 1 70 70 TYR N N 15 120.408 0.014 . 1 . . . . . 42 TYR N . 52455 1 273 . 1 . 1 71 71 VAL H H 1 8.025 0.002 . 1 . . . . . 43 VAL H . 52455 1 274 . 1 . 1 71 71 VAL C C 13 175.419 0.046 . 1 . . . . . 43 VAL C . 52455 1 275 . 1 . 1 71 71 VAL CA C 13 62.538 0.074 . 1 . . . . . 43 VAL CA . 52455 1 276 . 1 . 1 71 71 VAL CB C 13 33.061 0.026 . 1 . . . . . 43 VAL CB . 52455 1 277 . 1 . 1 71 71 VAL N N 15 122.501 0.004 . 1 . . . . . 43 VAL N . 52455 1 278 . 1 . 1 72 72 TYR H H 1 8.316 0.002 . 1 . . . . . 44 TYR H . 52455 1 279 . 1 . 1 72 72 TYR C C 13 175.657 0.006 . 1 . . . . . 44 TYR C . 52455 1 280 . 1 . 1 72 72 TYR CA C 13 58.056 0.001 . 1 . . . . . 44 TYR CA . 52455 1 281 . 1 . 1 72 72 TYR CB C 13 38.829 0.001 . 1 . . . . . 44 TYR CB . 52455 1 282 . 1 . 1 72 72 TYR N N 15 124.341 0.006 . 1 . . . . . 44 TYR N . 52455 1 283 . 1 . 1 73 73 LEU H H 1 8.239 0.003 . 1 . . . . . 45 LEU H . 52455 1 284 . 1 . 1 73 73 LEU C C 13 177.046 0.025 . 1 . . . . . 45 LEU C . 52455 1 285 . 1 . 1 73 73 LEU CA C 13 55.069 0.040 . 1 . . . . . 45 LEU CA . 52455 1 286 . 1 . 1 73 73 LEU CB C 13 42.654 0.033 . 1 . . . . . 45 LEU CB . 52455 1 287 . 1 . 1 73 73 LEU N N 15 124.993 0.020 . 1 . . . . . 45 LEU N . 52455 1 288 . 1 . 1 74 74 GLU H H 1 8.472 0.008 . 1 . . . . . 46 GLU H . 52455 1 289 . 1 . 1 74 74 GLU C C 13 177.103 0.000 . 1 . . . . . 46 GLU C . 52455 1 290 . 1 . 1 74 74 GLU CA C 13 57.041 0.001 . 1 . . . . . 46 GLU CA . 52455 1 291 . 1 . 1 74 74 GLU CB C 13 30.301 0.007 . 1 . . . . . 46 GLU CB . 52455 1 292 . 1 . 1 74 74 GLU N N 15 122.190 0.005 . 1 . . . . . 46 GLU N . 52455 1 293 . 1 . 1 75 75 GLY H H 1 8.507 0.003 . 1 . . . . . 47 GLY H . 52455 1 294 . 1 . 1 75 75 GLY C C 13 174.666 0.004 . 1 . . . . . 47 GLY C . 52455 1 295 . 1 . 1 75 75 GLY CA C 13 45.636 0.013 . 1 . . . . . 47 GLY CA . 52455 1 296 . 1 . 1 75 75 GLY N N 15 109.915 0.028 . 1 . . . . . 47 GLY N . 52455 1 297 . 1 . 1 76 76 THR H H 1 8.139 0.002 . 1 . . . . . 48 THR H . 52455 1 298 . 1 . 1 76 76 THR C C 13 174.953 0.007 . 1 . . . . . 48 THR C . 52455 1 299 . 1 . 1 76 76 THR CA C 13 62.343 0.008 . 1 . . . . . 48 THR CA . 52455 1 300 . 1 . 1 76 76 THR CB C 13 70.092 0.003 . 1 . . . . . 48 THR CB . 52455 1 301 . 1 . 1 76 76 THR N N 15 113.131 0.034 . 1 . . . . . 48 THR N . 52455 1 302 . 1 . 1 77 77 GLN H H 1 8.556 0.004 . 1 . . . . . 49 GLN H . 52455 1 303 . 1 . 1 77 77 GLN C C 13 176.120 0.001 . 1 . . . . . 49 GLN C . 52455 1 304 . 1 . 1 77 77 GLN CA C 13 56.256 0.002 . 1 . . . . . 49 GLN CA . 52455 1 305 . 1 . 1 77 77 GLN CB C 13 29.524 0.001 . 1 . . . . . 49 GLN CB . 52455 1 306 . 1 . 1 77 77 GLN N N 15 122.503 0.014 . 1 . . . . . 49 GLN N . 52455 1 307 . 1 . 1 78 78 LYS H H 1 8.434 0.004 . 1 . . . . . 50 LYS H . 52455 1 308 . 1 . 1 78 78 LYS C C 13 176.391 0.002 . 1 . . . . . 50 LYS C . 52455 1 309 . 1 . 1 78 78 LYS CA C 13 56.597 0.045 . 1 . . . . . 50 LYS CA . 52455 1 310 . 1 . 1 78 78 LYS CB C 13 33.263 0.005 . 1 . . . . . 50 LYS CB . 52455 1 311 . 1 . 1 78 78 LYS N N 15 122.673 0.007 . 1 . . . . . 50 LYS N . 52455 1 312 . 1 . 1 79 79 ALA H H 1 8.397 0.003 . 1 . . . . . 51 ALA H . 52455 1 313 . 1 . 1 79 79 ALA C C 13 177.745 0.000 . 1 . . . . . 51 ALA C . 52455 1 314 . 1 . 1 79 79 ALA CA C 13 52.509 0.004 . 1 . . . . . 51 ALA CA . 52455 1 315 . 1 . 1 79 79 ALA CB C 13 19.359 0.005 . 1 . . . . . 51 ALA CB . 52455 1 316 . 1 . 1 79 79 ALA N N 15 125.191 0.008 . 1 . . . . . 51 ALA N . 52455 1 317 . 1 . 1 80 80 LYS H H 1 8.421 0.003 . 1 . . . . . 52 LYS H . 52455 1 318 . 1 . 1 80 80 LYS C C 13 176.584 0.001 . 1 . . . . . 52 LYS C . 52455 1 319 . 1 . 1 80 80 LYS CA C 13 56.743 0.041 . 1 . . . . . 52 LYS CA . 52455 1 320 . 1 . 1 80 80 LYS CB C 13 33.516 0.002 . 1 . . . . . 52 LYS CB . 52455 1 321 . 1 . 1 80 80 LYS N N 15 121.537 0.020 . 1 . . . . . 52 LYS N . 52455 1 322 . 1 . 1 81 81 LYS H H 1 8.474 0.003 . 1 . . . . . 53 LYS H . 52455 1 323 . 1 . 1 81 81 LYS C C 13 176.164 0.006 . 1 . . . . . 53 LYS C . 52455 1 324 . 1 . 1 81 81 LYS CA C 13 56.492 0.001 . 1 . . . . . 53 LYS CA . 52455 1 325 . 1 . 1 81 81 LYS CB C 13 33.277 0.000 . 1 . . . . . 53 LYS CB . 52455 1 326 . 1 . 1 81 81 LYS N N 15 123.253 0.007 . 1 . . . . . 53 LYS N . 52455 1 327 . 1 . 1 82 82 LEU H H 1 8.381 0.001 . 1 . . . . . 54 LEU H . 52455 1 328 . 1 . 1 82 82 LEU C C 13 176.803 0.001 . 1 . . . . . 54 LEU C . 52455 1 329 . 1 . 1 82 82 LEU CA C 13 55.112 0.040 . 1 . . . . . 54 LEU CA . 52455 1 330 . 1 . 1 82 82 LEU CB C 13 42.814 0.001 . 1 . . . . . 54 LEU CB . 52455 1 331 . 1 . 1 82 82 LEU N N 15 124.078 0.004 . 1 . . . . . 54 LEU N . 52455 1 332 . 1 . 1 83 83 PHE H H 1 8.495 0.003 . 1 . . . . . 55 PHE H . 52455 1 333 . 1 . 1 83 83 PHE C C 13 175.462 0.001 . 1 . . . . . 55 PHE C . 52455 1 334 . 1 . 1 83 83 PHE CA C 13 57.568 0.025 . 1 . . . . . 55 PHE CA . 52455 1 335 . 1 . 1 83 83 PHE CB C 13 39.625 0.007 . 1 . . . . . 55 PHE CB . 52455 1 336 . 1 . 1 83 83 PHE N N 15 122.004 0.014 . 1 . . . . . 55 PHE N . 52455 1 337 . 1 . 1 84 84 LEU H H 1 8.358 0.003 . 1 . . . . . 56 LEU H . 52455 1 338 . 1 . 1 84 84 LEU C C 13 176.910 0.000 . 1 . . . . . 56 LEU C . 52455 1 339 . 1 . 1 84 84 LEU CA C 13 54.940 0.013 . 1 . . . . . 56 LEU CA . 52455 1 340 . 1 . 1 84 84 LEU CB C 13 42.550 0.029 . 1 . . . . . 56 LEU CB . 52455 1 341 . 1 . 1 84 84 LEU N N 15 124.495 0.013 . 1 . . . . . 56 LEU N . 52455 1 342 . 1 . 1 85 85 GLN H H 1 8.468 0.003 . 1 . . . . . 57 GLN H . 52455 1 343 . 1 . 1 85 85 GLN C C 13 175.741 0.006 . 1 . . . . . 57 GLN C . 52455 1 344 . 1 . 1 85 85 GLN CA C 13 56.185 0.007 . 1 . . . . . 57 GLN CA . 52455 1 345 . 1 . 1 85 85 GLN CB C 13 29.793 0.011 . 1 . . . . . 57 GLN CB . 52455 1 346 . 1 . 1 85 85 GLN N N 15 121.198 0.020 . 1 . . . . . 57 GLN N . 52455 1 347 . 1 . 1 86 86 HIS H H 1 8.479 0.002 . 1 . . . . . 58 HIS H . 52455 1 348 . 1 . 1 86 86 HIS C C 13 175.416 0.007 . 1 . . . . . 58 HIS C . 52455 1 349 . 1 . 1 86 86 HIS CA C 13 56.620 0.076 . 1 . . . . . 58 HIS CA . 52455 1 350 . 1 . 1 86 86 HIS CB C 13 31.092 0.004 . 1 . . . . . 58 HIS CB . 52455 1 351 . 1 . 1 86 86 HIS N N 15 121.117 0.066 . 1 . . . . . 58 HIS N . 52455 1 352 . 1 . 1 87 87 ILE H H 1 8.067 0.009 . 1 . . . . . 59 ILE H . 52455 1 353 . 1 . 1 87 87 ILE C C 13 175.820 0.015 . 1 . . . . . 59 ILE C . 52455 1 354 . 1 . 1 87 87 ILE CA C 13 61.239 0.021 . 1 . . . . . 59 ILE CA . 52455 1 355 . 1 . 1 87 87 ILE CB C 13 38.801 0.064 . 1 . . . . . 59 ILE CB . 52455 1 356 . 1 . 1 87 87 ILE N N 15 122.261 0.045 . 1 . . . . . 59 ILE N . 52455 1 357 . 1 . 1 88 88 HIS H H 1 8.485 0.007 . 1 . . . . . 60 HIS H . 52455 1 358 . 1 . 1 88 88 HIS C C 13 175.329 0.006 . 1 . . . . . 60 HIS C . 52455 1 359 . 1 . 1 88 88 HIS CA C 13 56.489 0.005 . 1 . . . . . 60 HIS CA . 52455 1 360 . 1 . 1 88 88 HIS CB C 13 31.326 0.004 . 1 . . . . . 60 HIS CB . 52455 1 361 . 1 . 1 88 88 HIS N N 15 124.225 0.011 . 1 . . . . . 60 HIS N . 52455 1 362 . 1 . 1 89 89 ARG H H 1 8.417 0.006 . 1 . . . . . 61 ARG H . 52455 1 363 . 1 . 1 89 89 ARG C C 13 176.023 0.000 . 1 . . . . . 61 ARG C . 52455 1 364 . 1 . 1 89 89 ARG CA C 13 56.177 0.002 . 1 . . . . . 61 ARG CA . 52455 1 365 . 1 . 1 89 89 ARG CB C 13 31.143 0.026 . 1 . . . . . 61 ARG CB . 52455 1 366 . 1 . 1 89 89 ARG N N 15 123.034 0.034 . 1 . . . . . 61 ARG N . 52455 1 367 . 1 . 1 90 90 LEU H H 1 8.492 0.004 . 1 . . . . . 62 LEU H . 52455 1 368 . 1 . 1 90 90 LEU C C 13 177.239 0.000 . 1 . . . . . 62 LEU C . 52455 1 369 . 1 . 1 90 90 LEU CA C 13 55.164 0.000 . 1 . . . . . 62 LEU CA . 52455 1 370 . 1 . 1 90 90 LEU CB C 13 42.579 0.001 . 1 . . . . . 62 LEU CB . 52455 1 371 . 1 . 1 90 90 LEU N N 15 124.002 0.011 . 1 . . . . . 62 LEU N . 52455 1 372 . 1 . 1 91 91 LYS H H 1 8.495 0.003 . 1 . . . . . 63 LYS H . 52455 1 373 . 1 . 1 91 91 LYS C C 13 176.151 0.006 . 1 . . . . . 63 LYS C . 52455 1 374 . 1 . 1 91 91 LYS CA C 13 56.680 0.035 . 1 . . . . . 63 LYS CA . 52455 1 375 . 1 . 1 91 91 LYS CB C 13 33.463 0.008 . 1 . . . . . 63 LYS CB . 52455 1 376 . 1 . 1 91 91 LYS N N 15 122.405 0.028 . 1 . . . . . 63 LYS N . 52455 1 377 . 1 . 1 92 92 HIS H H 1 8.457 0.005 . 1 . . . . . 64 HIS H . 52455 1 378 . 1 . 1 92 92 HIS C C 13 174.418 0.019 . 1 . . . . . 64 HIS C . 52455 1 379 . 1 . 1 92 92 HIS CA C 13 56.212 0.022 . 1 . . . . . 64 HIS CA . 52455 1 380 . 1 . 1 92 92 HIS CB C 13 30.862 0.008 . 1 . . . . . 64 HIS CB . 52455 1 381 . 1 . 1 92 92 HIS N N 15 121.427 0.050 . 1 . . . . . 64 HIS N . 52455 1 382 . 1 . 1 93 93 GLU H H 1 8.142 0.013 . 1 . . . . . 65 GLU H . 52455 1 383 . 1 . 1 93 93 GLU C C 13 176.243 0.000 . 1 . . . . . 65 GLU C . 52455 1 384 . 1 . 1 93 93 GLU CA C 13 58.289 0.000 . 1 . . . . . 65 GLU CA . 52455 1 385 . 1 . 1 93 93 GLU CB C 13 31.400 0.000 . 1 . . . . . 65 GLU CB . 52455 1 386 . 1 . 1 93 93 GLU N N 15 127.475 0.036 . 1 . . . . . 65 GLU N . 52455 1 stop_ save_