data_50238 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50238 _Entry.Title ; Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for protein kinase Inhibitor alpha (PKIa) free state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-17 _Entry.Accession_date 2020-04-17 _Entry.Last_release_date 2020-04-23 _Entry.Original_release_date 2020-04-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for PKIa free state' _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 Cristina Olivieri . . . 0000-0001-6957-6743 50238 2 Geoffrey Li . C. . 0000-0001-5035-5916 50238 3 Manu 'Veliparambil Subrahmanian' . . . . 50238 4 Gianluigi Veglia . . . 0000-0002-2795-6964 50238 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 2 50238 assigned_chemical_shifts 1 50238 heteronucl_NOEs 1 50238 heteronucl_T1_relaxation 1 50238 heteronucl_T2_relaxation 1 50238 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 50238 '15N chemical shifts' 74 50238 '1H chemical shifts' 425 50238 'T1 relaxation values' 73 50238 'T2 relaxation values' 73 50238 'heteronuclear NOE values' 70 50238 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-05-15 . original BMRB . 50238 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50243 'protein kinase Inhibitor alpha (PKIa) free state' 50238 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50238 _Citation.ID 1 _Citation.Name 'entry citation' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32338601 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLIFE _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue . _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 e55607 _Citation.Page_last e55607 _Citation.Year 2020 _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 Cristina Olivieri . . . . 50238 1 2 Yingjie Wang . . . . 50238 1 3 Geoffrey Li . C. . . 50238 1 4 Manu 'Veliparambil Subrahmanian' . . . . 50238 1 5 Jonggul Kim . . . . 50238 1 6 Benjamin Stultz . R. . . 50238 1 7 Matthew Neibergall . . . . 50238 1 8 Fernando Porcelli . . . . 50238 1 9 Joseph Muretta . M. . . 50238 1 10 David Thomas . D. . . 50238 1 11 Jiali Gao . . . . 50238 1 12 Donald Blumenthal . K. . . 50238 1 13 Susan Taylor . S. . . 50238 1 14 Gianluigi Veglia . . . . 50238 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Backbone assignment of IDP' 50238 1 'Fast and slow dynamics' 50238 1 IDP 50238 1 'PKA-C inhibitor' 50238 1 'Solution NMR' 50238 1 TR-FRET 50238 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50238 _Assembly.ID 1 _Assembly.Name PKIa _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 48944.14 _Assembly.Enzyme_commission_number 2.7.11.11 _Assembly.Details 'PKIa free' _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 PKIA 1 $entity_1 . . yes native no no . ligand . 50238 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1atp . . X-ray 2.2 . 'Crystal structure of the PKA-C complexed with ATP, 2Mg2+ and a peptide inhibitor (20 aa of PKIa from residue 5 to residue 24)' 50238 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PKIa binds PKA-C and inhibits the enzyme function' 50238 1 'PKIa mediates the nuclear exportation of PKA-C by interaction with CRM1/RanGTP complex' 50238 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50238 _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 ; TDVETTYADFIASGRTGRRN AIHDILVSSASGNSNELALK LAGLDINKTEGEEDAQRSST EQSGEAQGEAAKSES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 75 _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 7857.33 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P61926 . IPKA_RABIT . . . . . . . . . . . . . . 50238 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cAMP-dependent protein kinase A inhibitor' 50238 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 50238 1 2 . ASP . 50238 1 3 . VAL . 50238 1 4 . GLU . 50238 1 5 . THR . 50238 1 6 . THR . 50238 1 7 . TYR . 50238 1 8 . ALA . 50238 1 9 . ASP . 50238 1 10 . PHE . 50238 1 11 . ILE . 50238 1 12 . ALA . 50238 1 13 . SER . 50238 1 14 . GLY . 50238 1 15 . ARG . 50238 1 16 . THR . 50238 1 17 . GLY . 50238 1 18 . ARG . 50238 1 19 . ARG . 50238 1 20 . ASN . 50238 1 21 . ALA . 50238 1 22 . ILE . 50238 1 23 . HIS . 50238 1 24 . ASP . 50238 1 25 . ILE . 50238 1 26 . LEU . 50238 1 27 . VAL . 50238 1 28 . SER . 50238 1 29 . SER . 50238 1 30 . ALA . 50238 1 31 . SER . 50238 1 32 . GLY . 50238 1 33 . ASN . 50238 1 34 . SER . 50238 1 35 . ASN . 50238 1 36 . GLU . 50238 1 37 . LEU . 50238 1 38 . ALA . 50238 1 39 . LEU . 50238 1 40 . LYS . 50238 1 41 . LEU . 50238 1 42 . ALA . 50238 1 43 . GLY . 50238 1 44 . LEU . 50238 1 45 . ASP . 50238 1 46 . ILE . 50238 1 47 . ASN . 50238 1 48 . LYS . 50238 1 49 . THR . 50238 1 50 . GLU . 50238 1 51 . GLY . 50238 1 52 . GLU . 50238 1 53 . GLU . 50238 1 54 . ASP . 50238 1 55 . ALA . 50238 1 56 . GLN . 50238 1 57 . ARG . 50238 1 58 . SER . 50238 1 59 . SER . 50238 1 60 . THR . 50238 1 61 . GLU . 50238 1 62 . GLN . 50238 1 63 . SER . 50238 1 64 . GLY . 50238 1 65 . GLU . 50238 1 66 . ALA . 50238 1 67 . GLN . 50238 1 68 . GLY . 50238 1 69 . GLU . 50238 1 70 . ALA . 50238 1 71 . ALA . 50238 1 72 . LYS . 50238 1 73 . SER . 50238 1 74 . GLU . 50238 1 75 . SER . 50238 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 . THR 1 1 50238 1 . ASP 2 2 50238 1 . VAL 3 3 50238 1 . GLU 4 4 50238 1 . THR 5 5 50238 1 . THR 6 6 50238 1 . TYR 7 7 50238 1 . ALA 8 8 50238 1 . ASP 9 9 50238 1 . PHE 10 10 50238 1 . ILE 11 11 50238 1 . ALA 12 12 50238 1 . SER 13 13 50238 1 . GLY 14 14 50238 1 . ARG 15 15 50238 1 . THR 16 16 50238 1 . GLY 17 17 50238 1 . ARG 18 18 50238 1 . ARG 19 19 50238 1 . ASN 20 20 50238 1 . ALA 21 21 50238 1 . ILE 22 22 50238 1 . HIS 23 23 50238 1 . ASP 24 24 50238 1 . ILE 25 25 50238 1 . LEU 26 26 50238 1 . VAL 27 27 50238 1 . SER 28 28 50238 1 . SER 29 29 50238 1 . ALA 30 30 50238 1 . SER 31 31 50238 1 . GLY 32 32 50238 1 . ASN 33 33 50238 1 . SER 34 34 50238 1 . ASN 35 35 50238 1 . GLU 36 36 50238 1 . LEU 37 37 50238 1 . ALA 38 38 50238 1 . LEU 39 39 50238 1 . LYS 40 40 50238 1 . LEU 41 41 50238 1 . ALA 42 42 50238 1 . GLY 43 43 50238 1 . LEU 44 44 50238 1 . ASP 45 45 50238 1 . ILE 46 46 50238 1 . ASN 47 47 50238 1 . LYS 48 48 50238 1 . THR 49 49 50238 1 . GLU 50 50 50238 1 . GLY 51 51 50238 1 . GLU 52 52 50238 1 . GLU 53 53 50238 1 . ASP 54 54 50238 1 . ALA 55 55 50238 1 . GLN 56 56 50238 1 . ARG 57 57 50238 1 . SER 58 58 50238 1 . SER 59 59 50238 1 . THR 60 60 50238 1 . GLU 61 61 50238 1 . GLN 62 62 50238 1 . SER 63 63 50238 1 . GLY 64 64 50238 1 . GLU 65 65 50238 1 . ALA 66 66 50238 1 . GLN 67 67 50238 1 . GLY 68 68 50238 1 . GLU 69 69 50238 1 . ALA 70 70 50238 1 . ALA 71 71 50238 1 . LYS 72 72 50238 1 . SER 73 73 50238 1 . GLU 74 74 50238 1 . SER 75 75 50238 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 50238 _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 . 9986 organism . 'Oryctolagus cuniculus' rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . alpha . . . . . . . . . PKIA . 50238 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 50238 _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 . . pT7-7 . . . 50238 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50238 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for the backbone assignment of PKIa free in solution' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cAMP-dependent protein kinase A Inhibitor alpha (PKIA)' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.65 0.5 0.8 mM . . . . 50238 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50238 1 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 50238 1 4 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50238 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50238 1 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50238 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50238 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for the T1, T2 and HX-NOE experiments of PKIa free in solution' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cAMP-dependent protein kinase A Inhibitor alpha (PKIA)' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.45 0.3 0.6 mM . . . . 50238 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50238 2 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 50238 2 4 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50238 2 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50238 2 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50238 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50238 _Sample.ID 3 _Sample.Name 'Sample 3' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for RDC measurements of PKIa alone in polyacrylamide stretched gel and bicelle' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cAMP-dependent protein kinase A Inhibitor alpha (PKIA)' [U-15N] . . 1 $entity_1 . . 0.3 0.2 0.4 mM . . . . 50238 3 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50238 3 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 50238 3 4 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50238 3 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50238 3 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50238 3 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 50238 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condiction_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.24 . M 50238 1 pH 6.5 . pH 50238 1 pressure 1 . atm 50238 1 temperature 300 . K 50238 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50238 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50238 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50238 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50238 2 . processing 50238 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50238 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50238 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50238 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version NMRFam _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50238 4 . 'chemical shift calculation' 50238 4 . 'data analysis' 50238 4 . 'peak picking' 50238 4 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 50238 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50238 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Spectrometer_2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50238 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name Spectrometer_3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50238 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name Spectrometer_4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50238 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 50238 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 50238 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 50238 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 50238 1 5 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 50238 1 6 '3D 1H-15N TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 50238 1 7 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50238 1 8 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50238 1 9 'T1/R1 relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50238 1 10 'T2/R2 relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50238 1 11 '1H-15N heteronoe' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50238 1 12 RDC no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50238 1 13 RDC no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50238 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 50238 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.2514 . . . . . 50238 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 50238 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013 . . . . . 50238 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 50238 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 1' _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' . . . 50238 1 2 '3D CBCA(CO)NH' . . . 50238 1 3 '3D HNCACB' . . . 50238 1 4 '3D HN(CO)CA' . . . 50238 1 5 '3D 1H-15N NOESY-HSQC' . . . 50238 1 6 '3D 1H-15N TOCSY-HSQC' . . . 50238 1 7 '3D CC(CO)NH' . . . 50238 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 . . 50238 1 2 $software_2 . . 50238 1 3 $software_3 . . 50238 1 4 $software_4 . . 50238 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 1 1 THR CA C 13 61.967 0.17 . . . . . . . 1 THR CA . 50238 1 2 . 1 . 1 1 1 THR CB C 13 69.664 0.09 . . . . . . . 1 THR CB . 50238 1 3 . 1 . 1 1 1 THR CG2 C 13 21.261 0.08 . . . . . . . 1 THR CG2 . 50238 1 4 . 1 . 1 2 2 ASP H H 1 8.551 0.00 . . . . . . . 2 ASP HN . 50238 1 5 . 1 . 1 2 2 ASP HA H 1 4.658 0.01 . . . . . . . 2 ASP HA . 50238 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.679 0.02 . . . . . . . 2 ASP HB2 . 50238 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.681 0.02 . . . . . . . 2 ASP HB3 . 50238 1 8 . 1 . 1 2 2 ASP CA C 13 54.617 0.06 . . . . . . . 2 ASP CA . 50238 1 9 . 1 . 1 2 2 ASP CB C 13 41.107 0.07 . . . . . . . 2 ASP CB . 50238 1 10 . 1 . 1 2 2 ASP N N 15 123.052 0.02 . . . . . . . 2 ASP N . 50238 1 11 . 1 . 1 3 3 VAL H H 1 8.143 0.01 . . . . . . . 3 VAL HN . 50238 1 12 . 1 . 1 3 3 VAL HA H 1 4.117 0.00 . . . . . . . 3 VAL HA . 50238 1 13 . 1 . 1 3 3 VAL HB H 1 2.103 0.02 . . . . . . . 3 VAL HB . 50238 1 14 . 1 . 1 3 3 VAL HG11 H 1 1.129 0.04 . . . . . . . 3 VAL HG1 . 50238 1 15 . 1 . 1 3 3 VAL HG12 H 1 1.129 0.04 . . . . . . . 3 VAL HG1 . 50238 1 16 . 1 . 1 3 3 VAL HG13 H 1 1.129 0.04 . . . . . . . 3 VAL HG1 . 50238 1 17 . 1 . 1 3 3 VAL HG21 H 1 0.947 0.01 . . . . . . . 3 VAL HG2 . 50238 1 18 . 1 . 1 3 3 VAL HG22 H 1 0.947 0.01 . . . . . . . 3 VAL HG2 . 50238 1 19 . 1 . 1 3 3 VAL HG23 H 1 0.947 0.01 . . . . . . . 3 VAL HG2 . 50238 1 20 . 1 . 1 3 3 VAL CA C 13 62.618 0.09 . . . . . . . 3 VAL CA . 50238 1 21 . 1 . 1 3 3 VAL CB C 13 32.857 0.05 . . . . . . . 3 VAL CB . 50238 1 22 . 1 . 1 3 3 VAL CG1 C 13 20.990 0.08 . . . . . . . 3 VAL CG1 . 50238 1 23 . 1 . 1 3 3 VAL CG2 C 13 20.176 0.08 . . . . . . . 3 VAL CG2 . 50238 1 24 . 1 . 1 3 3 VAL N N 15 119.782 0.03 . . . . . . . 3 VAL N . 50238 1 25 . 1 . 1 4 4 GLU H H 1 8.488 0.01 . . . . . . . 4 GLU HN . 50238 1 26 . 1 . 1 4 4 GLU HA H 1 4.242 0.09 . . . . . . . 4 GLU HA . 50238 1 27 . 1 . 1 4 4 GLU HB2 H 1 2.026 0.00 . . . . . . . 4 GLU HB2 . 50238 1 28 . 1 . 1 4 4 GLU HB3 H 1 1.997 0.00 . . . . . . . 4 GLU HB3 . 50238 1 29 . 1 . 1 4 4 GLU HG2 H 1 2.284 0.02 . . . . . . . 4 GLU HG2 . 50238 1 30 . 1 . 1 4 4 GLU HG3 H 1 2.236 0.03 . . . . . . . 4 GLU HG3 . 50238 1 31 . 1 . 1 4 4 GLU CA C 13 56.969 0.05 . . . . . . . 4 GLU CA . 50238 1 32 . 1 . 1 4 4 GLU CB C 13 30.380 0.12 . . . . . . . 4 GLU CB . 50238 1 33 . 1 . 1 4 4 GLU CG C 13 36.246 0.08 . . . . . . . 4 GLU CG . 50238 1 34 . 1 . 1 4 4 GLU N N 15 124.145 0.01 . . . . . . . 4 GLU N . 50238 1 35 . 1 . 1 5 5 THR H H 1 8.233 0.01 . . . . . . . 5 THR HN . 50238 1 36 . 1 . 1 5 5 THR HA H 1 4.313 0.02 . . . . . . . 5 THR HA . 50238 1 37 . 1 . 1 5 5 THR HB H 1 4.173 0.00 . . . . . . . 5 THR HB . 50238 1 38 . 1 . 1 5 5 THR HG21 H 1 1.144 0.02 . . . . . . . 5 THR HG2 . 50238 1 39 . 1 . 1 5 5 THR HG22 H 1 1.144 0.02 . . . . . . . 5 THR HG2 . 50238 1 40 . 1 . 1 5 5 THR HG23 H 1 1.144 0.02 . . . . . . . 5 THR HG2 . 50238 1 41 . 1 . 1 5 5 THR CA C 13 62.422 0.09 . . . . . . . 5 THR CA . 50238 1 42 . 1 . 1 5 5 THR CB C 13 69.774 0.09 . . . . . . . 5 THR CB . 50238 1 43 . 1 . 1 5 5 THR CG2 C 13 21.269 0.08 . . . . . . . 5 THR CG2 . 50238 1 44 . 1 . 1 5 5 THR N N 15 115.865 0.02 . . . . . . . 5 THR N . 50238 1 45 . 1 . 1 6 6 THR H H 1 8.203 0.01 . . . . . . . 6 THR HN . 50238 1 46 . 1 . 1 6 6 THR HA H 1 4.322 0.00 . . . . . . . 6 THR HA . 50238 1 47 . 1 . 1 6 6 THR HB H 1 4.171 0.02 . . . . . . . 6 THR HB . 50238 1 48 . 1 . 1 6 6 THR HG21 H 1 1.155 0.01 . . . . . . . 6 THR HG2 . 50238 1 49 . 1 . 1 6 6 THR HG22 H 1 1.155 0.01 . . . . . . . 6 THR HG2 . 50238 1 50 . 1 . 1 6 6 THR HG23 H 1 1.155 0.01 . . . . . . . 6 THR HG2 . 50238 1 51 . 1 . 1 6 6 THR CA C 13 62.343 0.08 . . . . . . . 6 THR CA . 50238 1 52 . 1 . 1 6 6 THR CB C 13 69.949 0.06 . . . . . . . 6 THR CB . 50238 1 53 . 1 . 1 6 6 THR CG2 C 13 21.373 0.08 . . . . . . . 6 THR CG2 . 50238 1 54 . 1 . 1 6 6 THR N N 15 116.526 0.03 . . . . . . . 6 THR N . 50238 1 55 . 1 . 1 7 7 TYR H H 1 8.300 0.01 . . . . . . . 7 TYR HN . 50238 1 56 . 1 . 1 7 7 TYR HA H 1 4.509 0.02 . . . . . . . 7 TYR HA . 50238 1 57 . 1 . 1 7 7 TYR HB2 H 1 3.069 0.02 . . . . . . . 7 TYR HB2 . 50238 1 58 . 1 . 1 7 7 TYR HB3 H 1 3.035 0.02 . . . . . . . 7 TYR HB3 . 50238 1 59 . 1 . 1 7 7 TYR CA C 13 58.850 0.11 . . . . . . . 7 TYR CA . 50238 1 60 . 1 . 1 7 7 TYR CB C 13 38.523 0.13 . . . . . . . 7 TYR CB . 50238 1 61 . 1 . 1 7 7 TYR N N 15 122.590 0.02 . . . . . . . 7 TYR N . 50238 1 62 . 1 . 1 8 8 ALA H H 1 8.174 0.01 . . . . . . . 8 ALA HN . 50238 1 63 . 1 . 1 8 8 ALA HA H 1 4.177 0.02 . . . . . . . 8 ALA HA . 50238 1 64 . 1 . 1 8 8 ALA HB1 H 1 1.349 0.01 . . . . . . . 8 ALA HB . 50238 1 65 . 1 . 1 8 8 ALA HB2 H 1 1.349 0.01 . . . . . . . 8 ALA HB . 50238 1 66 . 1 . 1 8 8 ALA HB3 H 1 1.349 0.01 . . . . . . . 8 ALA HB . 50238 1 67 . 1 . 1 8 8 ALA CA C 13 53.491 0.09 . . . . . . . 8 ALA CA . 50238 1 68 . 1 . 1 8 8 ALA CB C 13 19.072 0.14 . . . . . . . 8 ALA CB . 50238 1 69 . 1 . 1 8 8 ALA N N 15 123.891 0.01 . . . . . . . 8 ALA N . 50238 1 70 . 1 . 1 9 9 ASP H H 1 8.107 0.00 . . . . . . . 9 ASP HN . 50238 1 71 . 1 . 1 9 9 ASP HA H 1 4.492 0.01 . . . . . . . 9 ASP HA . 50238 1 72 . 1 . 1 9 9 ASP HB2 H 1 2.653 0.01 . . . . . . . 9 ASP HB2 . 50238 1 73 . 1 . 1 9 9 ASP HB3 H 1 2.623 0.01 . . . . . . . 9 ASP HB3 . 50238 1 74 . 1 . 1 9 9 ASP CA C 13 55.239 0.11 . . . . . . . 9 ASP CA . 50238 1 75 . 1 . 1 9 9 ASP CB C 13 41.008 0.10 . . . . . . . 9 ASP CB . 50238 1 76 . 1 . 1 9 9 ASP N N 15 118.660 0.02 . . . . . . . 9 ASP N . 50238 1 77 . 1 . 1 10 10 PHE H H 1 8.045 0.01 . . . . . . . 10 PHE HN . 50238 1 78 . 1 . 1 10 10 PHE HA H 1 4.499 0.01 . . . . . . . 10 PHE HA . 50238 1 79 . 1 . 1 10 10 PHE HB2 H 1 3.159 0.02 . . . . . . . 10 PHE HB2 . 50238 1 80 . 1 . 1 10 10 PHE HB3 H 1 3.118 0.02 . . . . . . . 10 PHE HB3 . 50238 1 81 . 1 . 1 10 10 PHE HE1 H 1 7.167 0.02 . . . . . . . 10 PHE HE1 . 50238 1 82 . 1 . 1 10 10 PHE HE2 H 1 7.155 0.05 . . . . . . . 10 PHE HE2 . 50238 1 83 . 1 . 1 10 10 PHE CA C 13 58.877 0.12 . . . . . . . 10 PHE CA . 50238 1 84 . 1 . 1 10 10 PHE CB C 13 39.222 0.08 . . . . . . . 10 PHE CB . 50238 1 85 . 1 . 1 10 10 PHE N N 15 120.716 0.05 . . . . . . . 10 PHE N . 50238 1 86 . 1 . 1 11 11 ILE H H 1 8.004 0.01 . . . . . . . 11 ILE HN . 50238 1 87 . 1 . 1 11 11 ILE HA H 1 4.034 0.08 . . . . . . . 11 ILE HA . 50238 1 88 . 1 . 1 11 11 ILE HB H 1 1.829 0.02 . . . . . . . 11 ILE HB . 50238 1 89 . 1 . 1 11 11 ILE HG12 H 1 1.506 0.07 . . . . . . . 11 ILE HG12 . 50238 1 90 . 1 . 1 11 11 ILE HG13 H 1 1.054 0.08 . . . . . . . 11 ILE HG13 . 50238 1 91 . 1 . 1 11 11 ILE HG21 H 1 0.850 0.02 . . . . . . . 11 ILE HG2 . 50238 1 92 . 1 . 1 11 11 ILE HG22 H 1 0.850 0.02 . . . . . . . 11 ILE HG2 . 50238 1 93 . 1 . 1 11 11 ILE HG23 H 1 0.850 0.02 . . . . . . . 11 ILE HG2 . 50238 1 94 . 1 . 1 11 11 ILE HD11 H 1 0.800 0.00 . . . . . . . 11 ILE HD1 . 50238 1 95 . 1 . 1 11 11 ILE HD12 H 1 0.800 0.00 . . . . . . . 11 ILE HD1 . 50238 1 96 . 1 . 1 11 11 ILE HD13 H 1 0.800 0.00 . . . . . . . 11 ILE HD1 . 50238 1 97 . 1 . 1 11 11 ILE CA C 13 61.702 0.06 . . . . . . . 11 ILE CA . 50238 1 98 . 1 . 1 11 11 ILE CB C 13 37.940 0.18 . . . . . . . 11 ILE CB . 50238 1 99 . 1 . 1 11 11 ILE CG1 C 13 26.779 0.08 . . . . . . . 11 ILE CG1 . 50238 1 100 . 1 . 1 11 11 ILE CG2 C 13 16.950 0.08 . . . . . . . 11 ILE CG2 . 50238 1 101 . 1 . 1 11 11 ILE CD1 C 13 11.915 0.08 . . . . . . . 11 ILE CD1 . 50238 1 102 . 1 . 1 11 11 ILE N N 15 121.753 0.02 . . . . . . . 11 ILE N . 50238 1 103 . 1 . 1 12 12 ALA H H 1 8.041 0.67 . . . . . . . 12 ALA HN . 50238 1 104 . 1 . 1 12 12 ALA HA H 1 4.233 0.00 . . . . . . . 12 ALA HA . 50238 1 105 . 1 . 1 12 12 ALA HB1 H 1 1.443 0.01 . . . . . . . 12 ALA HB . 50238 1 106 . 1 . 1 12 12 ALA HB2 H 1 1.443 0.01 . . . . . . . 12 ALA HB . 50238 1 107 . 1 . 1 12 12 ALA HB3 H 1 1.443 0.01 . . . . . . . 12 ALA HB . 50238 1 108 . 1 . 1 12 12 ALA CA C 13 53.339 0.06 . . . . . . . 12 ALA CA . 50238 1 109 . 1 . 1 12 12 ALA CB C 13 18.975 0.15 . . . . . . . 12 ALA CB . 50238 1 110 . 1 . 1 12 12 ALA N N 15 126.018 0.02 . . . . . . . 12 ALA N . 50238 1 111 . 1 . 1 13 13 SER H H 1 8.097 0.00 . . . . . . . 13 SER HN . 50238 1 112 . 1 . 1 13 13 SER HA H 1 4.387 0.01 . . . . . . . 13 SER HA . 50238 1 113 . 1 . 1 13 13 SER HB2 H 1 3.933 0.00 . . . . . . . 13 SER HB2 . 50238 1 114 . 1 . 1 13 13 SER HB3 H 1 3.904 0.01 . . . . . . . 13 SER HB3 . 50238 1 115 . 1 . 1 13 13 SER HG H 1 5.047 0.00 . . . . . . . 13 SER HG . 50238 1 116 . 1 . 1 13 13 SER CA C 13 59.152 0.11 . . . . . . . 13 SER CA . 50238 1 117 . 1 . 1 13 13 SER CB C 13 63.703 0.10 . . . . . . . 13 SER CB . 50238 1 118 . 1 . 1 13 13 SER N N 15 113.834 0.01 . . . . . . . 13 SER N . 50238 1 119 . 1 . 1 14 14 GLY H H 1 8.220 0.01 . . . . . . . 14 GLY HN . 50238 1 120 . 1 . 1 14 14 GLY HA2 H 1 3.973 0.01 . . . . . . . 14 GLY HA2 . 50238 1 121 . 1 . 1 14 14 GLY HA3 H 1 3.961 0.00 . . . . . . . 14 GLY HA3 . 50238 1 122 . 1 . 1 14 14 GLY CA C 13 45.647 0.05 . . . . . . . 14 GLY CA . 50238 1 123 . 1 . 1 14 14 GLY N N 15 110.334 0.02 . . . . . . . 14 GLY N . 50238 1 124 . 1 . 1 15 15 ARG H H 1 8.095 0.01 . . . . . . . 15 ARG HN . 50238 1 125 . 1 . 1 15 15 ARG HA H 1 4.356 0.00 . . . . . . . 15 ARG HA . 50238 1 126 . 1 . 1 15 15 ARG HB2 H 1 1.890 0.00 . . . . . . . 15 ARG HB2 . 50238 1 127 . 1 . 1 15 15 ARG HB3 H 1 1.849 0.00 . . . . . . . 15 ARG HB3 . 50238 1 128 . 1 . 1 15 15 ARG HG2 H 1 1.673 0.02 . . . . . . . 15 ARG HG2 . 50238 1 129 . 1 . 1 15 15 ARG HG3 H 1 1.633 0.03 . . . . . . . 15 ARG HG3 . 50238 1 130 . 1 . 1 15 15 ARG HD2 H 1 3.179 0.00 . . . . . . . 15 ARG HD2 . 50238 1 131 . 1 . 1 15 15 ARG HD3 H 1 3.148 0.00 . . . . . . . 15 ARG HD3 . 50238 1 132 . 1 . 1 15 15 ARG CA C 13 56.626 0.09 . . . . . . . 15 ARG CA . 50238 1 133 . 1 . 1 15 15 ARG CB C 13 30.632 0.17 . . . . . . . 15 ARG CB . 50238 1 134 . 1 . 1 15 15 ARG CG C 13 26.688 0.08 . . . . . . . 15 ARG CG . 50238 1 135 . 1 . 1 15 15 ARG CD C 13 43.180 0.08 . . . . . . . 15 ARG CD . 50238 1 136 . 1 . 1 15 15 ARG N N 15 120.061 0.01 . . . . . . . 15 ARG N . 50238 1 137 . 1 . 1 16 16 THR H H 1 8.111 0.01 . . . . . . . 16 THR HN . 50238 1 138 . 1 . 1 16 16 THR HA H 1 4.359 0.03 . . . . . . . 16 THR HA . 50238 1 139 . 1 . 1 16 16 THR HB H 1 3.927 0.02 . . . . . . . 16 THR HB . 50238 1 140 . 1 . 1 16 16 THR HG1 H 1 5.065 0.00 . . . . . . . 16 THR HG1 . 50238 1 141 . 1 . 1 16 16 THR HG21 H 1 1.481 0.00 . . . . . . . 16 THR HG2 . 50238 1 142 . 1 . 1 16 16 THR HG22 H 1 1.481 0.00 . . . . . . . 16 THR HG2 . 50238 1 143 . 1 . 1 16 16 THR HG23 H 1 1.481 0.00 . . . . . . . 16 THR HG2 . 50238 1 144 . 1 . 1 16 16 THR CA C 13 62.113 0.15 . . . . . . . 16 THR CA . 50238 1 145 . 1 . 1 16 16 THR CB C 13 69.817 0.06 . . . . . . . 16 THR CB . 50238 1 146 . 1 . 1 16 16 THR CG2 C 13 21.172 0.08 . . . . . . . 16 THR CG2 . 50238 1 147 . 1 . 1 16 16 THR N N 15 113.533 0.03 . . . . . . . 16 THR N . 50238 1 148 . 1 . 1 17 17 GLY H H 1 8.371 0.00 . . . . . . . 17 GLY HN . 50238 1 149 . 1 . 1 17 17 GLY HA2 H 1 4.009 0.00 . . . . . . . 17 GLY HA2 . 50238 1 150 . 1 . 1 17 17 GLY HA3 H 1 3.975 0.00 . . . . . . . 17 GLY HA3 . 50238 1 151 . 1 . 1 17 17 GLY CA C 13 45.423 0.06 . . . . . . . 17 GLY CA . 50238 1 152 . 1 . 1 17 17 GLY N N 15 110.862 0.02 . . . . . . . 17 GLY N . 50238 1 153 . 1 . 1 18 18 ARG H H 1 8.321 0.01 . . . . . . . 18 ARG HN . 50238 1 154 . 1 . 1 18 18 ARG HA H 1 4.119 0.14 . . . . . . . 18 ARG HA . 50238 1 155 . 1 . 1 18 18 ARG CA C 13 56.621 0.08 . . . . . . . 18 ARG CA . 50238 1 156 . 1 . 1 18 18 ARG CB C 13 30.498 0.14 . . . . . . . 18 ARG CB . 50238 1 157 . 1 . 1 18 18 ARG CG C 13 26.526 0.08 . . . . . . . 18 ARG CG . 50238 1 158 . 1 . 1 18 18 ARG CD C 13 43.064 0.08 . . . . . . . 18 ARG CD . 50238 1 159 . 1 . 1 18 18 ARG N N 15 121.052 0.02 . . . . . . . 18 ARG N . 50238 1 160 . 1 . 1 19 19 ARG H H 1 8.466 0.00 . . . . . . . 19 ARG HN . 50238 1 161 . 1 . 1 19 19 ARG HA H 1 4.316 0.02 . . . . . . . 19 ARG HA . 50238 1 162 . 1 . 1 19 19 ARG HB2 H 1 1.788 0.04 . . . . . . . 19 ARG HB2 . 50238 1 163 . 1 . 1 19 19 ARG HB3 H 1 1.749 0.03 . . . . . . . 19 ARG HB3 . 50238 1 164 . 1 . 1 19 19 ARG HG2 H 1 1.635 0.00 . . . . . . . 19 ARG HG2 . 50238 1 165 . 1 . 1 19 19 ARG HG3 H 1 1.591 0.01 . . . . . . . 19 ARG HG3 . 50238 1 166 . 1 . 1 19 19 ARG HD2 H 1 3.188 0.00 . . . . . . . 19 ARG HD2 . 50238 1 167 . 1 . 1 19 19 ARG HD3 H 1 3.210 0.00 . . . . . . . 19 ARG HD3 . 50238 1 168 . 1 . 1 19 19 ARG CA C 13 56.464 0.14 . . . . . . . 19 ARG CA . 50238 1 169 . 1 . 1 19 19 ARG CB C 13 30.852 0.23 . . . . . . . 19 ARG CB . 50238 1 170 . 1 . 1 19 19 ARG CG C 13 26.605 0.08 . . . . . . . 19 ARG CG . 50238 1 171 . 1 . 1 19 19 ARG CD C 13 43.130 0.08 . . . . . . . 19 ARG CD . 50238 1 172 . 1 . 1 19 19 ARG N N 15 122.241 0.02 . . . . . . . 19 ARG N . 50238 1 173 . 1 . 1 20 20 ASN H H 1 8.502 0.01 . . . . . . . 20 ASN HN . 50238 1 174 . 1 . 1 20 20 ASN HA H 1 4.692 0.02 . . . . . . . 20 ASN HA . 50238 1 175 . 1 . 1 20 20 ASN HB2 H 1 2.833 0.01 . . . . . . . 20 ASN HB2 . 50238 1 176 . 1 . 1 20 20 ASN HB3 H 1 2.792 0.01 . . . . . . . 20 ASN HB3 . 50238 1 177 . 1 . 1 20 20 ASN CA C 13 53.373 0.06 . . . . . . . 20 ASN CA . 50238 1 178 . 1 . 1 20 20 ASN CB C 13 38.997 0.08 . . . . . . . 20 ASN CB . 50238 1 179 . 1 . 1 20 20 ASN N N 15 119.919 0.02 . . . . . . . 20 ASN N . 50238 1 180 . 1 . 1 21 21 ALA H H 1 8.266 0.01 . . . . . . . 21 ALA HN . 50238 1 181 . 1 . 1 21 21 ALA HA H 1 4.299 0.01 . . . . . . . 21 ALA HA . 50238 1 182 . 1 . 1 21 21 ALA HB1 H 1 1.366 0.01 . . . . . . . 21 ALA HB . 50238 1 183 . 1 . 1 21 21 ALA HB2 H 1 1.366 0.01 . . . . . . . 21 ALA HB . 50238 1 184 . 1 . 1 21 21 ALA HB3 H 1 1.366 0.01 . . . . . . . 21 ALA HB . 50238 1 185 . 1 . 1 21 21 ALA CA C 13 52.855 0.09 . . . . . . . 21 ALA CA . 50238 1 186 . 1 . 1 21 21 ALA CB C 13 19.293 0.13 . . . . . . . 21 ALA CB . 50238 1 187 . 1 . 1 21 21 ALA N N 15 124.371 0.01 . . . . . . . 21 ALA N . 50238 1 188 . 1 . 1 22 22 ILE H H 1 8.036 0.01 . . . . . . . 22 ILE HN . 50238 1 189 . 1 . 1 22 22 ILE HA H 1 4.056 0.00 . . . . . . . 22 ILE HA . 50238 1 190 . 1 . 1 22 22 ILE HB H 1 1.818 0.01 . . . . . . . 22 ILE HB . 50238 1 191 . 1 . 1 22 22 ILE HG12 H 1 1.548 0.00 . . . . . . . 22 ILE HG12 . 50238 1 192 . 1 . 1 22 22 ILE HG13 H 1 1.141 0.01 . . . . . . . 22 ILE HG13 . 50238 1 193 . 1 . 1 22 22 ILE HG21 H 1 0.839 0.01 . . . . . . . 22 ILE HG2 . 50238 1 194 . 1 . 1 22 22 ILE HG22 H 1 0.839 0.01 . . . . . . . 22 ILE HG2 . 50238 1 195 . 1 . 1 22 22 ILE HG23 H 1 0.839 0.01 . . . . . . . 22 ILE HG2 . 50238 1 196 . 1 . 1 22 22 ILE HD11 H 1 0.825 0.03 . . . . . . . 22 ILE HD1 . 50238 1 197 . 1 . 1 22 22 ILE HD12 H 1 0.825 0.03 . . . . . . . 22 ILE HD1 . 50238 1 198 . 1 . 1 22 22 ILE HD13 H 1 0.825 0.03 . . . . . . . 22 ILE HD1 . 50238 1 199 . 1 . 1 22 22 ILE CA C 13 61.676 0.09 . . . . . . . 22 ILE CA . 50238 1 200 . 1 . 1 22 22 ILE CB C 13 38.241 0.33 . . . . . . . 22 ILE CB . 50238 1 201 . 1 . 1 22 22 ILE CG1 C 13 26.831 0.08 . . . . . . . 22 ILE CG1 . 50238 1 202 . 1 . 1 22 22 ILE CD1 C 13 12.329 0.08 . . . . . . . 22 ILE CD1 . 50238 1 203 . 1 . 1 22 22 ILE N N 15 118.976 0.02 . . . . . . . 22 ILE N . 50238 1 204 . 1 . 1 23 23 HIS H H 1 8.236 0.02 . . . . . . . 23 HIS HN . 50238 1 205 . 1 . 1 23 23 HIS HA H 1 4.641 0.00 . . . . . . . 23 HIS HA . 50238 1 206 . 1 . 1 23 23 HIS HB2 H 1 3.179 0.03 . . . . . . . 23 HIS HB2 . 50238 1 207 . 1 . 1 23 23 HIS HB3 H 1 3.130 0.02 . . . . . . . 23 HIS HB3 . 50238 1 208 . 1 . 1 23 23 HIS CA C 13 56.115 0.09 . . . . . . . 23 HIS CA . 50238 1 209 . 1 . 1 23 23 HIS CB C 13 30.677 0.00 . . . . . . . 23 HIS CB . 50238 1 210 . 1 . 1 23 23 HIS N N 15 121.625 0.06 . . . . . . . 23 HIS N . 50238 1 211 . 1 . 1 24 24 ASP H H 1 8.200 0.02 . . . . . . . 24 ASP HN . 50238 1 212 . 1 . 1 24 24 ASP HA H 1 4.318 0.06 . . . . . . . 24 ASP HA . 50238 1 213 . 1 . 1 24 24 ASP HB2 H 1 1.861 0.01 . . . . . . . 24 ASP HB2 . 50238 1 214 . 1 . 1 24 24 ASP HB3 H 1 1.810 0.01 . . . . . . . 24 ASP HB3 . 50238 1 215 . 1 . 1 24 24 ASP CA C 13 54.896 0.09 . . . . . . . 24 ASP CA . 50238 1 216 . 1 . 1 24 24 ASP CB C 13 41.106 0.09 . . . . . . . 24 ASP CB . 50238 1 217 . 1 . 1 24 24 ASP N N 15 121.249 0.03 . . . . . . . 24 ASP N . 50238 1 218 . 1 . 1 25 25 ILE H H 1 8.046 0.01 . . . . . . . 25 ILE HN . 50238 1 219 . 1 . 1 25 25 ILE HA H 1 4.119 0.01 . . . . . . . 25 ILE HA . 50238 1 220 . 1 . 1 25 25 ILE HB H 1 1.884 0.02 . . . . . . . 25 ILE HB . 50238 1 221 . 1 . 1 25 25 ILE HG12 H 1 1.513 0.04 . . . . . . . 25 ILE HG12 . 50238 1 222 . 1 . 1 25 25 ILE HG13 H 1 1.172 0.01 . . . . . . . 25 ILE HG13 . 50238 1 223 . 1 . 1 25 25 ILE HG21 H 1 0.900 0.02 . . . . . . . 25 ILE HG2 . 50238 1 224 . 1 . 1 25 25 ILE HG22 H 1 0.900 0.02 . . . . . . . 25 ILE HG2 . 50238 1 225 . 1 . 1 25 25 ILE HG23 H 1 0.900 0.02 . . . . . . . 25 ILE HG2 . 50238 1 226 . 1 . 1 25 25 ILE HD11 H 1 0.860 0.01 . . . . . . . 25 ILE HD1 . 50238 1 227 . 1 . 1 25 25 ILE HD12 H 1 0.860 0.01 . . . . . . . 25 ILE HD1 . 50238 1 228 . 1 . 1 25 25 ILE HD13 H 1 0.860 0.01 . . . . . . . 25 ILE HD1 . 50238 1 229 . 1 . 1 25 25 ILE CA C 13 61.663 0.07 . . . . . . . 25 ILE CA . 50238 1 230 . 1 . 1 25 25 ILE CB C 13 38.567 0.13 . . . . . . . 25 ILE CB . 50238 1 231 . 1 . 1 25 25 ILE CG1 C 13 26.840 0.08 . . . . . . . 25 ILE CG1 . 50238 1 232 . 1 . 1 25 25 ILE CG2 C 13 17.108 0.11 . . . . . . . 25 ILE CG2 . 50238 1 233 . 1 . 1 25 25 ILE CD1 C 13 12.729 0.08 . . . . . . . 25 ILE CD1 . 50238 1 234 . 1 . 1 25 25 ILE N N 15 120.588 0.03 . . . . . . . 25 ILE N . 50238 1 235 . 1 . 1 26 26 LEU H H 1 8.270 0.01 . . . . . . . 26 LEU HN . 50238 1 236 . 1 . 1 26 26 LEU HA H 1 4.369 0.00 . . . . . . . 26 LEU HA . 50238 1 237 . 1 . 1 26 26 LEU HB2 H 1 1.695 0.01 . . . . . . . 26 LEU HB2 . 50238 1 238 . 1 . 1 26 26 LEU HB3 H 1 1.650 0.02 . . . . . . . 26 LEU HB3 . 50238 1 239 . 1 . 1 26 26 LEU HG H 1 1.526 0.05 . . . . . . . 26 LEU HG . 50238 1 240 . 1 . 1 26 26 LEU HD11 H 1 0.902 0.01 . . . . . . . 26 LEU HD1 . 50238 1 241 . 1 . 1 26 26 LEU HD12 H 1 0.902 0.01 . . . . . . . 26 LEU HD1 . 50238 1 242 . 1 . 1 26 26 LEU HD13 H 1 0.902 0.01 . . . . . . . 26 LEU HD1 . 50238 1 243 . 1 . 1 26 26 LEU HD21 H 1 0.859 0.02 . . . . . . . 26 LEU HD2 . 50238 1 244 . 1 . 1 26 26 LEU HD22 H 1 0.859 0.02 . . . . . . . 26 LEU HD2 . 50238 1 245 . 1 . 1 26 26 LEU HD23 H 1 0.859 0.02 . . . . . . . 26 LEU HD2 . 50238 1 246 . 1 . 1 26 26 LEU CA C 13 55.451 0.07 . . . . . . . 26 LEU CA . 50238 1 247 . 1 . 1 26 26 LEU CB C 13 42.022 0.29 . . . . . . . 26 LEU CB . 50238 1 248 . 1 . 1 26 26 LEU CG C 13 26.589 0.08 . . . . . . . 26 LEU CG . 50238 1 249 . 1 . 1 26 26 LEU CD1 C 13 24.383 0.08 . . . . . . . 26 LEU CD1 . 50238 1 250 . 1 . 1 26 26 LEU CD2 C 13 23.026 0.08 . . . . . . . 26 LEU CD2 . 50238 1 251 . 1 . 1 26 26 LEU N N 15 125.219 0.02 . . . . . . . 26 LEU N . 50238 1 252 . 1 . 1 27 27 VAL H H 1 8.076 0.01 . . . . . . . 27 VAL HN . 50238 1 253 . 1 . 1 27 27 VAL HA H 1 4.121 0.02 . . . . . . . 27 VAL HA . 50238 1 254 . 1 . 1 27 27 VAL HB H 1 2.111 0.01 . . . . . . . 27 VAL HB . 50238 1 255 . 1 . 1 27 27 VAL HG11 H 1 0.940 0.02 . . . . . . . 27 VAL HG1 . 50238 1 256 . 1 . 1 27 27 VAL HG12 H 1 0.940 0.02 . . . . . . . 27 VAL HG1 . 50238 1 257 . 1 . 1 27 27 VAL HG13 H 1 0.940 0.02 . . . . . . . 27 VAL HG1 . 50238 1 258 . 1 . 1 27 27 VAL HG21 H 1 0.904 0.03 . . . . . . . 27 VAL HG2 . 50238 1 259 . 1 . 1 27 27 VAL HG22 H 1 0.904 0.03 . . . . . . . 27 VAL HG2 . 50238 1 260 . 1 . 1 27 27 VAL HG23 H 1 0.904 0.03 . . . . . . . 27 VAL HG2 . 50238 1 261 . 1 . 1 27 27 VAL CA C 13 62.444 0.15 . . . . . . . 27 VAL CA . 50238 1 262 . 1 . 1 27 27 VAL CB C 13 32.791 0.08 . . . . . . . 27 VAL CB . 50238 1 263 . 1 . 1 27 27 VAL CG1 C 13 20.562 0.08 . . . . . . . 27 VAL CG1 . 50238 1 264 . 1 . 1 27 27 VAL CG2 C 13 20.169 0.08 . . . . . . . 27 VAL CG2 . 50238 1 265 . 1 . 1 27 27 VAL N N 15 120.793 0.03 . . . . . . . 27 VAL N . 50238 1 266 . 1 . 1 28 28 SER H H 1 8.328 0.01 . . . . . . . 28 SER HN . 50238 1 267 . 1 . 1 28 28 SER HA H 1 4.466 0.02 . . . . . . . 28 SER HA . 50238 1 268 . 1 . 1 28 28 SER HB2 H 1 3.911 0.01 . . . . . . . 28 SER HB2 . 50238 1 269 . 1 . 1 28 28 SER HB3 H 1 3.873 0.01 . . . . . . . 28 SER HB3 . 50238 1 270 . 1 . 1 28 28 SER CA C 13 58.534 0.15 . . . . . . . 28 SER CA . 50238 1 271 . 1 . 1 28 28 SER CB C 13 63.829 0.10 . . . . . . . 28 SER CB . 50238 1 272 . 1 . 1 28 28 SER N N 15 118.883 0.03 . . . . . . . 28 SER N . 50238 1 273 . 1 . 1 29 29 SER H H 1 8.340 0.01 . . . . . . . 29 SER HN . 50238 1 274 . 1 . 1 29 29 SER HA H 1 4.497 0.01 . . . . . . . 29 SER HA . 50238 1 275 . 1 . 1 29 29 SER HB2 H 1 3.918 0.05 . . . . . . . 29 SER HB2 . 50238 1 276 . 1 . 1 29 29 SER HB3 H 1 3.884 0.04 . . . . . . . 29 SER HB3 . 50238 1 277 . 1 . 1 29 29 SER CA C 13 58.607 0.13 . . . . . . . 29 SER CA . 50238 1 278 . 1 . 1 29 29 SER CB C 13 63.735 0.11 . . . . . . . 29 SER CB . 50238 1 279 . 1 . 1 29 29 SER N N 15 117.977 0.03 . . . . . . . 29 SER N . 50238 1 280 . 1 . 1 30 30 ALA H H 1 8.316 0.01 . . . . . . . 30 ALA HN . 50238 1 281 . 1 . 1 30 30 ALA HA H 1 4.419 0.01 . . . . . . . 30 ALA HA . 50238 1 282 . 1 . 1 30 30 ALA HB1 H 1 1.430 0.00 . . . . . . . 30 ALA HB . 50238 1 283 . 1 . 1 30 30 ALA HB2 H 1 1.430 0.00 . . . . . . . 30 ALA HB . 50238 1 284 . 1 . 1 30 30 ALA HB3 H 1 1.430 0.00 . . . . . . . 30 ALA HB . 50238 1 285 . 1 . 1 30 30 ALA CA C 13 52.877 0.06 . . . . . . . 30 ALA CA . 50238 1 286 . 1 . 1 30 30 ALA CB C 13 19.088 0.21 . . . . . . . 30 ALA CB . 50238 1 287 . 1 . 1 30 30 ALA N N 15 125.919 0.02 . . . . . . . 30 ALA N . 50238 1 288 . 1 . 1 31 31 SER H H 1 8.232 0.01 . . . . . . . 31 SER HN . 50238 1 289 . 1 . 1 31 31 SER HA H 1 4.400 0.04 . . . . . . . 31 SER HA . 50238 1 290 . 1 . 1 31 31 SER HB2 H 1 3.915 0.02 . . . . . . . 31 SER HB2 . 50238 1 291 . 1 . 1 31 31 SER HB3 H 1 3.886 0.03 . . . . . . . 31 SER HB3 . 50238 1 292 . 1 . 1 31 31 SER CA C 13 58.642 0.15 . . . . . . . 31 SER CA . 50238 1 293 . 1 . 1 31 31 SER CB C 13 63.781 0.13 . . . . . . . 31 SER CB . 50238 1 294 . 1 . 1 31 31 SER N N 15 114.551 0.02 . . . . . . . 31 SER N . 50238 1 295 . 1 . 1 32 32 GLY H H 1 8.345 0.01 . . . . . . . 32 GLY HN . 50238 1 296 . 1 . 1 32 32 GLY HA2 H 1 4.013 0.02 . . . . . . . 32 GLY HA2 . 50238 1 297 . 1 . 1 32 32 GLY HA3 H 1 3.980 0.02 . . . . . . . 32 GLY HA3 . 50238 1 298 . 1 . 1 32 32 GLY CA C 13 45.584 0.06 . . . . . . . 32 GLY CA . 50238 1 299 . 1 . 1 32 32 GLY N N 15 110.556 0.02 . . . . . . . 32 GLY N . 50238 1 300 . 1 . 1 33 33 ASN H H 1 8.318 0.01 . . . . . . . 33 ASN HN . 50238 1 301 . 1 . 1 33 33 ASN HA H 1 4.498 0.04 . . . . . . . 33 ASN HA . 50238 1 302 . 1 . 1 33 33 ASN HB2 H 1 2.845 0.00 . . . . . . . 33 ASN HB2 . 50238 1 303 . 1 . 1 33 33 ASN HB3 H 1 2.806 0.00 . . . . . . . 33 ASN HB3 . 50238 1 304 . 1 . 1 33 33 ASN CA C 13 53.184 0.06 . . . . . . . 33 ASN CA . 50238 1 305 . 1 . 1 33 33 ASN CB C 13 39.084 0.08 . . . . . . . 33 ASN CB . 50238 1 306 . 1 . 1 33 33 ASN N N 15 118.724 0.02 . . . . . . . 33 ASN N . 50238 1 307 . 1 . 1 34 34 SER H H 1 8.419 0.01 . . . . . . . 34 SER HN . 50238 1 308 . 1 . 1 34 34 SER HA H 1 4.441 0.08 . . . . . . . 34 SER HA . 50238 1 309 . 1 . 1 34 34 SER HB2 H 1 3.937 0.02 . . . . . . . 34 SER HB2 . 50238 1 310 . 1 . 1 34 34 SER HB3 H 1 3.899 0.02 . . . . . . . 34 SER HB3 . 50238 1 311 . 1 . 1 34 34 SER CA C 13 59.140 0.13 . . . . . . . 34 SER CA . 50238 1 312 . 1 . 1 34 34 SER CB C 13 63.503 0.10 . . . . . . . 34 SER CB . 50238 1 313 . 1 . 1 34 34 SER N N 15 116.652 0.02 . . . . . . . 34 SER N . 50238 1 314 . 1 . 1 35 35 ASN H H 1 8.524 0.02 . . . . . . . 35 ASN HN . 50238 1 315 . 1 . 1 35 35 ASN HA H 1 4.397 0.00 . . . . . . . 35 ASN HA . 50238 1 316 . 1 . 1 35 35 ASN HB2 H 1 2.854 0.00 . . . . . . . 35 ASN HB2 . 50238 1 317 . 1 . 1 35 35 ASN HB3 H 1 2.816 0.01 . . . . . . . 35 ASN HB3 . 50238 1 318 . 1 . 1 35 35 ASN HD21 H 1 7.634 0.00 . . . . . . . 35 ASN HD21 . 50238 1 319 . 1 . 1 35 35 ASN CA C 13 54.050 0.05 . . . . . . . 35 ASN CA . 50238 1 320 . 1 . 1 35 35 ASN CB C 13 38.658 0.08 . . . . . . . 35 ASN CB . 50238 1 321 . 1 . 1 35 35 ASN N N 15 120.956 0.02 . . . . . . . 35 ASN N . 50238 1 322 . 1 . 1 36 36 GLU H H 1 8.340 0.01 . . . . . . . 36 GLU HN . 50238 1 323 . 1 . 1 36 36 GLU HA H 1 4.162 0.00 . . . . . . . 36 GLU HA . 50238 1 324 . 1 . 1 36 36 GLU HB2 H 1 1.997 0.04 . . . . . . . 36 GLU HB2 . 50238 1 325 . 1 . 1 36 36 GLU HB3 H 1 1.957 0.04 . . . . . . . 36 GLU HB3 . 50238 1 326 . 1 . 1 36 36 GLU HG2 H 1 2.282 0.01 . . . . . . . 36 GLU HG2 . 50238 1 327 . 1 . 1 36 36 GLU HG3 H 1 2.244 0.01 . . . . . . . 36 GLU HG3 . 50238 1 328 . 1 . 1 36 36 GLU HE2 H 1 2.855 0.01 . . . . . . . 36 GLU HE2 . 50238 1 329 . 1 . 1 36 36 GLU CA C 13 58.111 0.14 . . . . . . . 36 GLU CA . 50238 1 330 . 1 . 1 36 36 GLU CB C 13 29.975 0.16 . . . . . . . 36 GLU CB . 50238 1 331 . 1 . 1 36 36 GLU CG C 13 36.046 0.08 . . . . . . . 36 GLU CG . 50238 1 332 . 1 . 1 36 36 GLU N N 15 120.774 0.02 . . . . . . . 36 GLU N . 50238 1 333 . 1 . 1 37 37 LEU H H 1 8.105 0.01 . . . . . . . 37 LEU HN . 50238 1 334 . 1 . 1 37 37 LEU HA H 1 4.191 0.03 . . . . . . . 37 LEU HA . 50238 1 335 . 1 . 1 37 37 LEU HB2 H 1 1.704 0.04 . . . . . . . 37 LEU HB2 . 50238 1 336 . 1 . 1 37 37 LEU HB3 H 1 1.628 0.00 . . . . . . . 37 LEU HB3 . 50238 1 337 . 1 . 1 37 37 LEU HG H 1 1.433 0.06 . . . . . . . 37 LEU HG . 50238 1 338 . 1 . 1 37 37 LEU HD11 H 1 0.919 0.00 . . . . . . . 37 LEU HD1 . 50238 1 339 . 1 . 1 37 37 LEU HD12 H 1 0.919 0.00 . . . . . . . 37 LEU HD1 . 50238 1 340 . 1 . 1 37 37 LEU HD13 H 1 0.919 0.00 . . . . . . . 37 LEU HD1 . 50238 1 341 . 1 . 1 37 37 LEU HD21 H 1 0.884 0.00 . . . . . . . 37 LEU HD2 . 50238 1 342 . 1 . 1 37 37 LEU HD22 H 1 0.884 0.00 . . . . . . . 37 LEU HD2 . 50238 1 343 . 1 . 1 37 37 LEU HD23 H 1 0.884 0.00 . . . . . . . 37 LEU HD2 . 50238 1 344 . 1 . 1 37 37 LEU CA C 13 56.403 0.07 . . . . . . . 37 LEU CA . 50238 1 345 . 1 . 1 37 37 LEU CB C 13 41.803 0.20 . . . . . . . 37 LEU CB . 50238 1 346 . 1 . 1 37 37 LEU CG C 13 26.462 0.08 . . . . . . . 37 LEU CG . 50238 1 347 . 1 . 1 37 37 LEU CD1 C 13 23.877 0.08 . . . . . . . 37 LEU CD1 . 50238 1 348 . 1 . 1 37 37 LEU CD2 C 13 23.428 0.08 . . . . . . . 37 LEU CD2 . 50238 1 349 . 1 . 1 37 37 LEU N N 15 121.574 0.02 . . . . . . . 37 LEU N . 50238 1 350 . 1 . 1 38 38 ALA H H 1 8.025 0.01 . . . . . . . 38 ALA HN . 50238 1 351 . 1 . 1 38 38 ALA HA H 1 4.203 0.02 . . . . . . . 38 ALA HA . 50238 1 352 . 1 . 1 38 38 ALA HB1 H 1 1.448 0.01 . . . . . . . 38 ALA HB . 50238 1 353 . 1 . 1 38 38 ALA HB2 H 1 1.448 0.01 . . . . . . . 38 ALA HB . 50238 1 354 . 1 . 1 38 38 ALA HB3 H 1 1.448 0.01 . . . . . . . 38 ALA HB . 50238 1 355 . 1 . 1 38 38 ALA CA C 13 53.635 0.08 . . . . . . . 38 ALA CA . 50238 1 356 . 1 . 1 38 38 ALA CB C 13 18.601 0.17 . . . . . . . 38 ALA CB . 50238 1 357 . 1 . 1 38 38 ALA N N 15 122.646 0.02 . . . . . . . 38 ALA N . 50238 1 358 . 1 . 1 39 39 LEU H H 1 7.921 0.01 . . . . . . . 39 LEU HN . 50238 1 359 . 1 . 1 39 39 LEU HA H 1 4.210 0.02 . . . . . . . 39 LEU HA . 50238 1 360 . 1 . 1 39 39 LEU HB2 H 1 1.709 0.02 . . . . . . . 39 LEU HB2 . 50238 1 361 . 1 . 1 39 39 LEU HB3 H 1 1.671 0.02 . . . . . . . 39 LEU HB3 . 50238 1 362 . 1 . 1 39 39 LEU HG H 1 1.531 0.05 . . . . . . . 39 LEU HG . 50238 1 363 . 1 . 1 39 39 LEU HD11 H 1 0.906 0.00 . . . . . . . 39 LEU HD1 . 50238 1 364 . 1 . 1 39 39 LEU HD12 H 1 0.906 0.00 . . . . . . . 39 LEU HD1 . 50238 1 365 . 1 . 1 39 39 LEU HD13 H 1 0.906 0.00 . . . . . . . 39 LEU HD1 . 50238 1 366 . 1 . 1 39 39 LEU HD21 H 1 0.872 0.02 . . . . . . . 39 LEU HD2 . 50238 1 367 . 1 . 1 39 39 LEU HD22 H 1 0.872 0.02 . . . . . . . 39 LEU HD2 . 50238 1 368 . 1 . 1 39 39 LEU HD23 H 1 0.872 0.02 . . . . . . . 39 LEU HD2 . 50238 1 369 . 1 . 1 39 39 LEU CA C 13 56.161 0.12 . . . . . . . 39 LEU CA . 50238 1 370 . 1 . 1 39 39 LEU CB C 13 42.157 0.07 . . . . . . . 39 LEU CB . 50238 1 371 . 1 . 1 39 39 LEU CG C 13 26.461 0.08 . . . . . . . 39 LEU CG . 50238 1 372 . 1 . 1 39 39 LEU CD1 C 13 24.340 0.08 . . . . . . . 39 LEU CD1 . 50238 1 373 . 1 . 1 39 39 LEU CD2 C 13 22.813 0.08 . . . . . . . 39 LEU CD2 . 50238 1 374 . 1 . 1 39 39 LEU N N 15 119.581 0.01 . . . . . . . 39 LEU N . 50238 1 375 . 1 . 1 40 40 LYS H H 1 8.044 0.00 . . . . . . . 40 LYS HN . 50238 1 376 . 1 . 1 40 40 LYS HA H 1 4.239 0.02 . . . . . . . 40 LYS HA . 50238 1 377 . 1 . 1 40 40 LYS HB2 H 1 1.863 0.03 . . . . . . . 40 LYS HB2 . 50238 1 378 . 1 . 1 40 40 LYS HB3 H 1 1.825 0.03 . . . . . . . 40 LYS HB3 . 50238 1 379 . 1 . 1 40 40 LYS HG2 H 1 1.502 0.01 . . . . . . . 40 LYS HG1 . 50238 1 380 . 1 . 1 40 40 LYS HG3 H 1 1.461 0.01 . . . . . . . 40 LYS HG2 . 50238 1 381 . 1 . 1 40 40 LYS CA C 13 57.202 0.05 . . . . . . . 40 LYS CA . 50238 1 382 . 1 . 1 40 40 LYS CB C 13 32.569 0.13 . . . . . . . 40 LYS CB . 50238 1 383 . 1 . 1 40 40 LYS CG C 13 24.255 0.08 . . . . . . . 40 LYS CG . 50238 1 384 . 1 . 1 40 40 LYS CD C 13 28.411 0.08 . . . . . . . 40 LYS CD . 50238 1 385 . 1 . 1 40 40 LYS CE C 13 41.812 0.08 . . . . . . . 40 LYS CE . 50238 1 386 . 1 . 1 40 40 LYS N N 15 121.149 0.02 . . . . . . . 40 LYS N . 50238 1 387 . 1 . 1 41 41 LEU H H 1 8.175 0.01 . . . . . . . 41 LEU HN . 50238 1 388 . 1 . 1 41 41 LEU HA H 1 4.279 0.01 . . . . . . . 41 LEU HA . 50238 1 389 . 1 . 1 41 41 LEU HB2 H 1 1.701 0.02 . . . . . . . 41 LEU HB2 . 50238 1 390 . 1 . 1 41 41 LEU HB3 H 1 1.653 0.02 . . . . . . . 41 LEU HB3 . 50238 1 391 . 1 . 1 41 41 LEU HG H 1 1.631 0.00 . . . . . . . 41 LEU HG . 50238 1 392 . 1 . 1 41 41 LEU HD11 H 1 0.905 0.01 . . . . . . . 41 LEU HD1 . 50238 1 393 . 1 . 1 41 41 LEU HD12 H 1 0.905 0.01 . . . . . . . 41 LEU HD1 . 50238 1 394 . 1 . 1 41 41 LEU HD13 H 1 0.905 0.01 . . . . . . . 41 LEU HD1 . 50238 1 395 . 1 . 1 41 41 LEU HD21 H 1 0.874 0.01 . . . . . . . 41 LEU HD2 . 50238 1 396 . 1 . 1 41 41 LEU HD22 H 1 0.874 0.01 . . . . . . . 41 LEU HD2 . 50238 1 397 . 1 . 1 41 41 LEU HD23 H 1 0.874 0.01 . . . . . . . 41 LEU HD2 . 50238 1 398 . 1 . 1 41 41 LEU CA C 13 55.625 0.08 . . . . . . . 41 LEU CA . 50238 1 399 . 1 . 1 41 41 LEU CB C 13 41.915 0.32 . . . . . . . 41 LEU CB . 50238 1 400 . 1 . 1 41 41 LEU CG C 13 26.291 0.08 . . . . . . . 41 LEU CG . 50238 1 401 . 1 . 1 41 41 LEU CD1 C 13 24.511 0.08 . . . . . . . 41 LEU CD1 . 50238 1 402 . 1 . 1 41 41 LEU CD2 C 13 22.559 0.08 . . . . . . . 41 LEU CD2 . 50238 1 403 . 1 . 1 41 41 LEU N N 15 121.710 0.02 . . . . . . . 41 LEU N . 50238 1 404 . 1 . 1 42 42 ALA H H 1 8.011 0.01 . . . . . . . 42 ALA HN . 50238 1 405 . 1 . 1 42 42 ALA HA H 1 4.292 0.01 . . . . . . . 42 ALA HA . 50238 1 406 . 1 . 1 42 42 ALA HB1 H 1 1.442 0.01 . . . . . . . 42 ALA HB . 50238 1 407 . 1 . 1 42 42 ALA HB2 H 1 1.442 0.01 . . . . . . . 42 ALA HB . 50238 1 408 . 1 . 1 42 42 ALA HB3 H 1 1.442 0.01 . . . . . . . 42 ALA HB . 50238 1 409 . 1 . 1 42 42 ALA CA C 13 52.982 0.10 . . . . . . . 42 ALA CA . 50238 1 410 . 1 . 1 42 42 ALA CB C 13 19.065 0.20 . . . . . . . 42 ALA CB . 50238 1 411 . 1 . 1 42 42 ALA N N 15 123.117 0.02 . . . . . . . 42 ALA N . 50238 1 412 . 1 . 1 43 43 GLY H H 1 8.173 0.00 . . . . . . . 43 GLY HN . 50238 1 413 . 1 . 1 43 43 GLY HA2 H 1 3.959 0.01 . . . . . . . 43 GLY HA2 . 50238 1 414 . 1 . 1 43 43 GLY HA3 H 1 3.946 0.01 . . . . . . . 43 GLY HA3 . 50238 1 415 . 1 . 1 43 43 GLY CA C 13 45.577 0.07 . . . . . . . 43 GLY CA . 50238 1 416 . 1 . 1 43 43 GLY N N 15 107.190 0.01 . . . . . . . 43 GLY N . 50238 1 417 . 1 . 1 44 44 LEU H H 1 7.963 0.12 . . . . . . . 44 LEU HN . 50238 1 418 . 1 . 1 44 44 LEU HA H 1 4.332 0.03 . . . . . . . 44 LEU HA . 50238 1 419 . 1 . 1 44 44 LEU HB2 H 1 1.635 0.01 . . . . . . . 44 LEU HB2 . 50238 1 420 . 1 . 1 44 44 LEU HB3 H 1 1.614 0.02 . . . . . . . 44 LEU HB3 . 50238 1 421 . 1 . 1 44 44 LEU HD11 H 1 0.898 0.01 . . . . . . . 44 LEU HD1 . 50238 1 422 . 1 . 1 44 44 LEU HD12 H 1 0.898 0.01 . . . . . . . 44 LEU HD1 . 50238 1 423 . 1 . 1 44 44 LEU HD13 H 1 0.898 0.01 . . . . . . . 44 LEU HD1 . 50238 1 424 . 1 . 1 44 44 LEU HD21 H 1 0.877 0.02 . . . . . . . 44 LEU HD2 . 50238 1 425 . 1 . 1 44 44 LEU HD22 H 1 0.877 0.02 . . . . . . . 44 LEU HD2 . 50238 1 426 . 1 . 1 44 44 LEU HD23 H 1 0.877 0.02 . . . . . . . 44 LEU HD2 . 50238 1 427 . 1 . 1 44 44 LEU CA C 13 55.178 0.06 . . . . . . . 44 LEU CA . 50238 1 428 . 1 . 1 44 44 LEU CB C 13 42.426 0.34 . . . . . . . 44 LEU CB . 50238 1 429 . 1 . 1 44 44 LEU CG C 13 26.237 0.08 . . . . . . . 44 LEU CG . 50238 1 430 . 1 . 1 44 44 LEU CD1 C 13 24.456 0.08 . . . . . . . 44 LEU CD1 . 50238 1 431 . 1 . 1 44 44 LEU CD2 C 13 22.760 0.08 . . . . . . . 44 LEU CD2 . 50238 1 432 . 1 . 1 44 44 LEU N N 15 121.035 0.02 . . . . . . . 44 LEU N . 50238 1 433 . 1 . 1 45 45 ASP H H 1 8.393 0.01 . . . . . . . 45 ASP HN . 50238 1 434 . 1 . 1 45 45 ASP HA H 1 4.606 0.01 . . . . . . . 45 ASP HA . 50238 1 435 . 1 . 1 45 45 ASP HB2 H 1 2.699 0.01 . . . . . . . 45 ASP HB2 . 50238 1 436 . 1 . 1 45 45 ASP HB3 H 1 2.654 0.02 . . . . . . . 45 ASP HB3 . 50238 1 437 . 1 . 1 45 45 ASP CA C 13 54.205 0.11 . . . . . . . 45 ASP CA . 50238 1 438 . 1 . 1 45 45 ASP CB C 13 40.925 0.18 . . . . . . . 45 ASP CB . 50238 1 439 . 1 . 1 45 45 ASP N N 15 121.090 0.02 . . . . . . . 45 ASP N . 50238 1 440 . 1 . 1 46 46 ILE H H 1 7.956 0.01 . . . . . . . 46 ILE HN . 50238 1 441 . 1 . 1 46 46 ILE HA H 1 4.172 0.02 . . . . . . . 46 ILE HA . 50238 1 442 . 1 . 1 46 46 ILE HB H 1 1.898 0.01 . . . . . . . 46 ILE HB . 50238 1 443 . 1 . 1 46 46 ILE HG12 H 1 1.413 0.01 . . . . . . . 46 ILE HG12 . 50238 1 444 . 1 . 1 46 46 ILE HG13 H 1 1.178 0.01 . . . . . . . 46 ILE HG13 . 50238 1 445 . 1 . 1 46 46 ILE HG21 H 1 0.917 0.01 . . . . . . . 46 ILE HG2 . 50238 1 446 . 1 . 1 46 46 ILE HG22 H 1 0.917 0.01 . . . . . . . 46 ILE HG2 . 50238 1 447 . 1 . 1 46 46 ILE HG23 H 1 0.917 0.01 . . . . . . . 46 ILE HG2 . 50238 1 448 . 1 . 1 46 46 ILE HD11 H 1 0.884 0.01 . . . . . . . 46 ILE HD1 . 50238 1 449 . 1 . 1 46 46 ILE HD12 H 1 0.884 0.01 . . . . . . . 46 ILE HD1 . 50238 1 450 . 1 . 1 46 46 ILE HD13 H 1 0.884 0.01 . . . . . . . 46 ILE HD1 . 50238 1 451 . 1 . 1 46 46 ILE CA C 13 61.536 0.06 . . . . . . . 46 ILE CA . 50238 1 452 . 1 . 1 46 46 ILE CB C 13 38.557 0.32 . . . . . . . 46 ILE CB . 50238 1 453 . 1 . 1 46 46 ILE CG1 C 13 26.545 0.08 . . . . . . . 46 ILE CG1 . 50238 1 454 . 1 . 1 46 46 ILE CG2 C 13 17.215 0.08 . . . . . . . 46 ILE CG2 . 50238 1 455 . 1 . 1 46 46 ILE CD1 C 13 12.890 0.08 . . . . . . . 46 ILE CD1 . 50238 1 456 . 1 . 1 46 46 ILE N N 15 120.138 0.01 . . . . . . . 46 ILE N . 50238 1 457 . 1 . 1 47 47 ASN H H 1 8.477 0.01 . . . . . . . 47 ASN HN . 50238 1 458 . 1 . 1 47 47 ASN HA H 1 4.239 0.09 . . . . . . . 47 ASN HA . 50238 1 459 . 1 . 1 47 47 ASN HB2 H 1 2.782 0.04 . . . . . . . 47 ASN HB2 . 50238 1 460 . 1 . 1 47 47 ASN HB3 H 1 2.738 0.05 . . . . . . . 47 ASN HB3 . 50238 1 461 . 1 . 1 47 47 ASN CA C 13 53.476 0.05 . . . . . . . 47 ASN CA . 50238 1 462 . 1 . 1 47 47 ASN CB C 13 38.999 0.08 . . . . . . . 47 ASN CB . 50238 1 463 . 1 . 1 47 47 ASN N N 15 121.635 0.02 . . . . . . . 47 ASN N . 50238 1 464 . 1 . 1 48 48 LYS H H 1 8.190 0.01 . . . . . . . 48 LYS HN . 50238 1 465 . 1 . 1 48 48 LYS HA H 1 4.391 0.01 . . . . . . . 48 LYS HA . 50238 1 466 . 1 . 1 48 48 LYS HB2 H 1 1.857 0.02 . . . . . . . 48 LYS HB2 . 50238 1 467 . 1 . 1 48 48 LYS HB3 H 1 1.784 0.01 . . . . . . . 48 LYS HB3 . 50238 1 468 . 1 . 1 48 48 LYS HG2 H 1 1.440 0.02 . . . . . . . 48 LYS HG2 . 50238 1 469 . 1 . 1 48 48 LYS HG3 H 1 1.404 0.02 . . . . . . . 48 LYS HG3 . 50238 1 470 . 1 . 1 48 48 LYS CA C 13 56.521 0.11 . . . . . . . 48 LYS CA . 50238 1 471 . 1 . 1 48 48 LYS CB C 13 32.992 0.22 . . . . . . . 48 LYS CB . 50238 1 472 . 1 . 1 48 48 LYS CG C 13 24.087 0.08 . . . . . . . 48 LYS CG . 50238 1 473 . 1 . 1 48 48 LYS CD C 13 28.496 0.08 . . . . . . . 48 LYS CD . 50238 1 474 . 1 . 1 48 48 LYS CE C 13 41.898 0.08 . . . . . . . 48 LYS CE . 50238 1 475 . 1 . 1 48 48 LYS N N 15 122.115 0.03 . . . . . . . 48 LYS N . 50238 1 476 . 1 . 1 49 49 THR H H 1 8.295 0.01 . . . . . . . 49 THR HN . 50238 1 477 . 1 . 1 49 49 THR HA H 1 4.362 0.00 . . . . . . . 49 THR HA . 50238 1 478 . 1 . 1 49 49 THR HB H 1 4.228 0.00 . . . . . . . 49 THR HB . 50238 1 479 . 1 . 1 49 49 THR HG21 H 1 1.212 0.02 . . . . . . . 49 THR HG2 . 50238 1 480 . 1 . 1 49 49 THR HG22 H 1 1.212 0.02 . . . . . . . 49 THR HG2 . 50238 1 481 . 1 . 1 49 49 THR HG23 H 1 1.212 0.02 . . . . . . . 49 THR HG2 . 50238 1 482 . 1 . 1 49 49 THR CA C 13 62.057 0.13 . . . . . . . 49 THR CA . 50238 1 483 . 1 . 1 49 49 THR CB C 13 69.806 0.09 . . . . . . . 49 THR CB . 50238 1 484 . 1 . 1 49 49 THR CG2 C 13 21.340 0.08 . . . . . . . 49 THR CG2 . 50238 1 485 . 1 . 1 49 49 THR N N 15 116.006 0.02 . . . . . . . 49 THR N . 50238 1 486 . 1 . 1 50 50 GLU H H 1 8.510 0.01 . . . . . . . 50 GLU HN . 50238 1 487 . 1 . 1 50 50 GLU HA H 1 4.338 0.00 . . . . . . . 50 GLU HA . 50238 1 488 . 1 . 1 50 50 GLU HB2 H 1 2.043 0.12 . . . . . . . 50 GLU HB2 . 50238 1 489 . 1 . 1 50 50 GLU HB3 H 1 1.946 0.08 . . . . . . . 50 GLU HB3 . 50238 1 490 . 1 . 1 50 50 GLU HG2 H 1 2.269 0.03 . . . . . . . 50 GLU HG2 . 50238 1 491 . 1 . 1 50 50 GLU HG3 H 1 2.248 0.03 . . . . . . . 50 GLU HG3 . 50238 1 492 . 1 . 1 50 50 GLU CA C 13 56.916 0.05 . . . . . . . 50 GLU CA . 50238 1 493 . 1 . 1 50 50 GLU CB C 13 30.501 0.11 . . . . . . . 50 GLU CB . 50238 1 494 . 1 . 1 50 50 GLU CG C 13 35.960 0.08 . . . . . . . 50 GLU CG . 50238 1 495 . 1 . 1 50 50 GLU N N 15 123.569 0.02 . . . . . . . 50 GLU N . 50238 1 496 . 1 . 1 51 51 GLY H H 1 8.503 0.00 . . . . . . . 51 GLY HN . 50238 1 497 . 1 . 1 51 51 GLY HA2 H 1 4.027 0.01 . . . . . . . 51 GLY HA2 . 50238 1 498 . 1 . 1 51 51 GLY HA3 H 1 3.990 0.02 . . . . . . . 51 GLY HA3 . 50238 1 499 . 1 . 1 51 51 GLY CA C 13 45.437 0.05 . . . . . . . 51 GLY CA . 50238 1 500 . 1 . 1 51 51 GLY N N 15 110.328 0.02 . . . . . . . 51 GLY N . 50238 1 501 . 1 . 1 52 52 GLU H H 1 8.206 0.01 . . . . . . . 52 GLU HN . 50238 1 502 . 1 . 1 52 52 GLU HA H 1 4.345 0.01 . . . . . . . 52 GLU HA . 50238 1 503 . 1 . 1 52 52 GLU HB2 H 1 2.047 0.00 . . . . . . . 52 GLU HB2 . 50238 1 504 . 1 . 1 52 52 GLU CA C 13 56.781 0.10 . . . . . . . 52 GLU CA . 50238 1 505 . 1 . 1 52 52 GLU CB C 13 30.677 0.20 . . . . . . . 52 GLU CB . 50238 1 506 . 1 . 1 52 52 GLU CG C 13 36.073 0.08 . . . . . . . 52 GLU CG . 50238 1 507 . 1 . 1 52 52 GLU N N 15 120.664 0.02 . . . . . . . 52 GLU N . 50238 1 508 . 1 . 1 53 53 GLU H H 1 8.606 0.00 . . . . . . . 53 GLU HN . 50238 1 509 . 1 . 1 53 53 GLU HA H 1 4.267 0.02 . . . . . . . 53 GLU HA . 50238 1 510 . 1 . 1 53 53 GLU HB2 H 1 2.022 0.01 . . . . . . . 53 GLU HB2 . 50238 1 511 . 1 . 1 53 53 GLU HB3 H 1 1.988 0.01 . . . . . . . 53 GLU HB3 . 50238 1 512 . 1 . 1 53 53 GLU HG2 H 1 2.295 0.01 . . . . . . . 53 GLU HG2 . 50238 1 513 . 1 . 1 53 53 GLU HG3 H 1 2.264 0.01 . . . . . . . 53 GLU HG3 . 50238 1 514 . 1 . 1 53 53 GLU CA C 13 57.028 0.27 . . . . . . . 53 GLU CA . 50238 1 515 . 1 . 1 53 53 GLU CB C 13 30.382 0.11 . . . . . . . 53 GLU CB . 50238 1 516 . 1 . 1 53 53 GLU CG C 13 36.004 0.08 . . . . . . . 53 GLU CG . 50238 1 517 . 1 . 1 53 53 GLU N N 15 121.756 0.02 . . . . . . . 53 GLU N . 50238 1 518 . 1 . 1 54 54 ASP H H 1 8.364 0.07 . . . . . . . 54 ASP HN . 50238 1 519 . 1 . 1 54 54 ASP HA H 1 4.558 0.02 . . . . . . . 54 ASP HA . 50238 1 520 . 1 . 1 54 54 ASP HB2 H 1 2.689 0.01 . . . . . . . 54 ASP HB2 . 50238 1 521 . 1 . 1 54 54 ASP HB3 H 1 2.654 0.01 . . . . . . . 54 ASP HB3 . 50238 1 522 . 1 . 1 54 54 ASP CA C 13 54.709 0.11 . . . . . . . 54 ASP CA . 50238 1 523 . 1 . 1 54 54 ASP CB C 13 41.144 0.11 . . . . . . . 54 ASP CB . 50238 1 524 . 1 . 1 54 54 ASP N N 15 121.318 0.06 . . . . . . . 54 ASP N . 50238 1 525 . 1 . 1 55 55 ALA H H 1 8.211 0.02 . . . . . . . 55 ALA HN . 50238 1 526 . 1 . 1 55 55 ALA HA H 1 4.270 0.01 . . . . . . . 55 ALA HA . 50238 1 527 . 1 . 1 55 55 ALA HB1 H 1 1.421 0.01 . . . . . . . 55 ALA HB . 50238 1 528 . 1 . 1 55 55 ALA HB2 H 1 1.421 0.01 . . . . . . . 55 ALA HB . 50238 1 529 . 1 . 1 55 55 ALA HB3 H 1 1.421 0.01 . . . . . . . 55 ALA HB . 50238 1 530 . 1 . 1 55 55 ALA CA C 13 53.056 0.18 . . . . . . . 55 ALA CA . 50238 1 531 . 1 . 1 55 55 ALA CB C 13 19.108 0.25 . . . . . . . 55 ALA CB . 50238 1 532 . 1 . 1 55 55 ALA N N 15 124.373 0.14 . . . . . . . 55 ALA N . 50238 1 533 . 1 . 1 56 56 GLN H H 1 8.307 0.00 . . . . . . . 56 GLN HN . 50238 1 534 . 1 . 1 56 56 GLN HA H 1 4.291 0.00 . . . . . . . 56 GLN HA . 50238 1 535 . 1 . 1 56 56 GLN HB2 H 1 2.100 0.04 . . . . . . . 56 GLN HB2 . 50238 1 536 . 1 . 1 56 56 GLN HB3 H 1 2.032 0.01 . . . . . . . 56 GLN HB3 . 50238 1 537 . 1 . 1 56 56 GLN HG2 H 1 2.413 0.02 . . . . . . . 56 GLN HG2 . 50238 1 538 . 1 . 1 56 56 GLN HG3 H 1 2.365 0.01 . . . . . . . 56 GLN HG3 . 50238 1 539 . 1 . 1 56 56 GLN CA C 13 56.244 0.06 . . . . . . . 56 GLN CA . 50238 1 540 . 1 . 1 56 56 GLN CB C 13 29.376 0.21 . . . . . . . 56 GLN CB . 50238 1 541 . 1 . 1 56 56 GLN CG C 13 33.883 0.08 . . . . . . . 56 GLN CG . 50238 1 542 . 1 . 1 56 56 GLN N N 15 118.380 0.02 . . . . . . . 56 GLN N . 50238 1 543 . 1 . 1 57 57 ARG H H 1 8.181 0.01 . . . . . . . 57 ARG HN . 50238 1 544 . 1 . 1 57 57 ARG HA H 1 4.298 0.02 . . . . . . . 57 ARG HA . 50238 1 545 . 1 . 1 57 57 ARG HB2 H 1 1.902 0.12 . . . . . . . 57 ARG HB2 . 50238 1 546 . 1 . 1 57 57 ARG HB3 H 1 1.927 0.14 . . . . . . . 57 ARG HB3 . 50238 1 547 . 1 . 1 57 57 ARG HG2 H 1 1.441 0.02 . . . . . . . 57 ARG HG2 . 50238 1 548 . 1 . 1 57 57 ARG HG3 H 1 1.481 0.14 . . . . . . . 57 ARG HG3 . 50238 1 549 . 1 . 1 57 57 ARG CA C 13 56.611 0.11 . . . . . . . 57 ARG CA . 50238 1 550 . 1 . 1 57 57 ARG CB C 13 30.704 0.25 . . . . . . . 57 ARG CB . 50238 1 551 . 1 . 1 57 57 ARG CG C 13 26.758 0.08 . . . . . . . 57 ARG CG . 50238 1 552 . 1 . 1 57 57 ARG CD C 13 43.127 0.08 . . . . . . . 57 ARG CD . 50238 1 553 . 1 . 1 57 57 ARG N N 15 121.874 0.02 . . . . . . . 57 ARG N . 50238 1 554 . 1 . 1 58 58 SER H H 1 8.401 0.02 . . . . . . . 58 SER HN . 50238 1 555 . 1 . 1 58 58 SER HA H 1 4.452 0.07 . . . . . . . 58 SER HA . 50238 1 556 . 1 . 1 58 58 SER HB2 H 1 3.921 0.01 . . . . . . . 58 SER HB2 . 50238 1 557 . 1 . 1 58 58 SER HB3 H 1 3.880 0.00 . . . . . . . 58 SER HB3 . 50238 1 558 . 1 . 1 58 58 SER CA C 13 58.612 0.10 . . . . . . . 58 SER CA . 50238 1 559 . 1 . 1 58 58 SER CB C 13 63.722 0.13 . . . . . . . 58 SER CB . 50238 1 560 . 1 . 1 58 58 SER N N 15 116.868 0.02 . . . . . . . 58 SER N . 50238 1 561 . 1 . 1 59 59 SER H H 1 8.432 0.00 . . . . . . . 59 SER HN . 50238 1 562 . 1 . 1 59 59 SER HA H 1 4.530 0.03 . . . . . . . 59 SER HA . 50238 1 563 . 1 . 1 59 59 SER HB2 H 1 3.942 0.02 . . . . . . . 59 SER HB2 . 50238 1 564 . 1 . 1 59 59 SER HB3 H 1 3.923 0.00 . . . . . . . 59 SER HB3 . 50238 1 565 . 1 . 1 59 59 SER CA C 13 58.735 0.14 . . . . . . . 59 SER CA . 50238 1 566 . 1 . 1 59 59 SER CB C 13 63.689 0.12 . . . . . . . 59 SER CB . 50238 1 567 . 1 . 1 59 59 SER N N 15 117.960 0.02 . . . . . . . 59 SER N . 50238 1 568 . 1 . 1 60 60 THR H H 1 8.222 0.01 . . . . . . . 60 THR HN . 50238 1 569 . 1 . 1 60 60 THR HA H 1 4.335 0.04 . . . . . . . 60 THR HA . 50238 1 570 . 1 . 1 60 60 THR HB H 1 4.205 0.01 . . . . . . . 60 THR HB . 50238 1 571 . 1 . 1 60 60 THR HG1 H 1 5.050 0.00 . . . . . . . 60 THR HG1 . 50238 1 572 . 1 . 1 60 60 THR HG21 H 1 1.190 0.01 . . . . . . . 60 THR HG2 . 50238 1 573 . 1 . 1 60 60 THR HG22 H 1 1.190 0.01 . . . . . . . 60 THR HG2 . 50238 1 574 . 1 . 1 60 60 THR HG23 H 1 1.190 0.01 . . . . . . . 60 THR HG2 . 50238 1 575 . 1 . 1 60 60 THR CA C 13 62.284 0.09 . . . . . . . 60 THR CA . 50238 1 576 . 1 . 1 60 60 THR CB C 13 69.609 0.05 . . . . . . . 60 THR CB . 50238 1 577 . 1 . 1 60 60 THR CG2 C 13 21.316 0.08 . . . . . . . 60 THR CG2 . 50238 1 578 . 1 . 1 60 60 THR N N 15 115.433 0.02 . . . . . . . 60 THR N . 50238 1 579 . 1 . 1 61 61 GLU H H 1 8.343 0.00 . . . . . . . 61 GLU HN . 50238 1 580 . 1 . 1 61 61 GLU HA H 1 4.322 0.01 . . . . . . . 61 GLU HA . 50238 1 581 . 1 . 1 61 61 GLU HB2 H 1 2.011 0.03 . . . . . . . 61 GLU HB2 . 50238 1 582 . 1 . 1 61 61 GLU HB3 H 1 1.969 0.02 . . . . . . . 61 GLU HB3 . 50238 1 583 . 1 . 1 61 61 GLU HG2 H 1 2.287 0.02 . . . . . . . 61 GLU HG2 . 50238 1 584 . 1 . 1 61 61 GLU HG3 H 1 2.249 0.02 . . . . . . . 61 GLU HG3 . 50238 1 585 . 1 . 1 61 61 GLU CA C 13 56.932 0.06 . . . . . . . 61 GLU CA . 50238 1 586 . 1 . 1 61 61 GLU CB C 13 30.426 0.13 . . . . . . . 61 GLU CB . 50238 1 587 . 1 . 1 61 61 GLU CG C 13 36.070 0.08 . . . . . . . 61 GLU CG . 50238 1 588 . 1 . 1 61 61 GLU N N 15 123.114 0.02 . . . . . . . 61 GLU N . 50238 1 589 . 1 . 1 62 62 GLN H H 1 8.421 0.01 . . . . . . . 62 GLN HN . 50238 1 590 . 1 . 1 62 62 GLN HA H 1 4.378 0.01 . . . . . . . 62 GLN HA . 50238 1 591 . 1 . 1 62 62 GLN HB2 H 1 2.150 0.00 . . . . . . . 62 GLN HB2 . 50238 1 592 . 1 . 1 62 62 GLN HB3 H 1 2.011 0.00 . . . . . . . 62 GLN HB3 . 50238 1 593 . 1 . 1 62 62 GLN HG2 H 1 2.370 0.04 . . . . . . . 62 GLN HG2 . 50238 1 594 . 1 . 1 62 62 GLN HG3 H 1 2.342 0.04 . . . . . . . 62 GLN HG3 . 50238 1 595 . 1 . 1 62 62 GLN CA C 13 55.982 0.08 . . . . . . . 62 GLN CA . 50238 1 596 . 1 . 1 62 62 GLN CB C 13 29.624 0.23 . . . . . . . 62 GLN CB . 50238 1 597 . 1 . 1 62 62 GLN CG C 13 33.712 0.08 . . . . . . . 62 GLN CG . 50238 1 598 . 1 . 1 62 62 GLN N N 15 121.422 0.04 . . . . . . . 62 GLN N . 50238 1 599 . 1 . 1 63 63 SER H H 1 8.421 0.01 . . . . . . . 63 SER HN . 50238 1 600 . 1 . 1 63 63 SER HA H 1 4.440 0.02 . . . . . . . 63 SER HA . 50238 1 601 . 1 . 1 63 63 SER HB2 H 1 3.933 0.01 . . . . . . . 63 SER HB2 . 50238 1 602 . 1 . 1 63 63 SER HB3 H 1 3.893 0.01 . . . . . . . 63 SER HB3 . 50238 1 603 . 1 . 1 63 63 SER CA C 13 58.733 0.15 . . . . . . . 63 SER CA . 50238 1 604 . 1 . 1 63 63 SER CB C 13 63.847 0.10 . . . . . . . 63 SER CB . 50238 1 605 . 1 . 1 63 63 SER N N 15 117.257 0.01 . . . . . . . 63 SER N . 50238 1 606 . 1 . 1 64 64 GLY H H 1 8.470 0.00 . . . . . . . 64 GLY HN . 50238 1 607 . 1 . 1 64 64 GLY HA2 H 1 3.998 0.02 . . . . . . . 64 GLY HA2 . 50238 1 608 . 1 . 1 64 64 GLY HA3 H 1 3.969 0.02 . . . . . . . 64 GLY HA3 . 50238 1 609 . 1 . 1 64 64 GLY CA C 13 45.428 0.06 . . . . . . . 64 GLY CA . 50238 1 610 . 1 . 1 64 64 GLY N N 15 111.028 0.02 . . . . . . . 64 GLY N . 50238 1 611 . 1 . 1 65 65 GLU H H 1 8.323 0.00 . . . . . . . 65 GLU HN . 50238 1 612 . 1 . 1 65 65 GLU HA H 1 4.140 0.14 . . . . . . . 65 GLU HA . 50238 1 613 . 1 . 1 65 65 GLU HB2 H 1 2.028 0.03 . . . . . . . 65 GLU HB2 . 50238 1 614 . 1 . 1 65 65 GLU HB3 H 1 1.947 0.01 . . . . . . . 65 GLU HB3 . 50238 1 615 . 1 . 1 65 65 GLU HG2 H 1 2.288 0.01 . . . . . . . 65 GLU HG2 . 50238 1 616 . 1 . 1 65 65 GLU HG3 H 1 2.238 0.00 . . . . . . . 65 GLU HG3 . 50238 1 617 . 1 . 1 65 65 GLU CA C 13 56.668 0.06 . . . . . . . 65 GLU CA . 50238 1 618 . 1 . 1 65 65 GLU CB C 13 30.610 0.19 . . . . . . . 65 GLU CB . 50238 1 619 . 1 . 1 65 65 GLU CG C 13 35.919 0.08 . . . . . . . 65 GLU CG . 50238 1 620 . 1 . 1 65 65 GLU N N 15 120.959 0.06 . . . . . . . 65 GLU N . 50238 1 621 . 1 . 1 66 66 ALA H H 1 8.406 0.01 . . . . . . . 66 ALA HN . 50238 1 622 . 1 . 1 66 66 ALA HA H 1 4.298 0.00 . . . . . . . 66 ALA HA . 50238 1 623 . 1 . 1 66 66 ALA HB1 H 1 1.394 0.02 . . . . . . . 66 ALA HB . 50238 1 624 . 1 . 1 66 66 ALA HB2 H 1 1.394 0.02 . . . . . . . 66 ALA HB . 50238 1 625 . 1 . 1 66 66 ALA HB3 H 1 1.394 0.02 . . . . . . . 66 ALA HB . 50238 1 626 . 1 . 1 66 66 ALA CA C 13 52.700 0.05 . . . . . . . 66 ALA CA . 50238 1 627 . 1 . 1 66 66 ALA CB C 13 18.999 0.18 . . . . . . . 66 ALA CB . 50238 1 628 . 1 . 1 66 66 ALA N N 15 125.196 0.02 . . . . . . . 66 ALA N . 50238 1 629 . 1 . 1 67 67 GLN H H 1 8.394 0.01 . . . . . . . 67 GLN HN . 50238 1 630 . 1 . 1 67 67 GLN HA H 1 4.335 0.02 . . . . . . . 67 GLN HA . 50238 1 631 . 1 . 1 67 67 GLN HB2 H 1 2.085 0.07 . . . . . . . 67 GLN HB2 . 50238 1 632 . 1 . 1 67 67 GLN HB3 H 1 1.970 0.03 . . . . . . . 67 GLN HB3 . 50238 1 633 . 1 . 1 67 67 GLN HG2 H 1 2.417 0.00 . . . . . . . 67 GLN HG2 . 50238 1 634 . 1 . 1 67 67 GLN HG3 H 1 2.383 0.00 . . . . . . . 67 GLN HG3 . 50238 1 635 . 1 . 1 67 67 GLN CA C 13 56.031 0.05 . . . . . . . 67 GLN CA . 50238 1 636 . 1 . 1 67 67 GLN CB C 13 29.734 0.19 . . . . . . . 67 GLN CB . 50238 1 637 . 1 . 1 67 67 GLN CG C 13 33.635 0.08 . . . . . . . 67 GLN CG . 50238 1 638 . 1 . 1 67 67 GLN N N 15 119.708 0.02 . . . . . . . 67 GLN N . 50238 1 639 . 1 . 1 68 68 GLY H H 1 8.398 0.01 . . . . . . . 68 GLY HN . 50238 1 640 . 1 . 1 68 68 GLY HA2 H 1 4.002 0.02 . . . . . . . 68 GLY HA2 . 50238 1 641 . 1 . 1 68 68 GLY HA3 H 1 3.957 0.01 . . . . . . . 68 GLY HA3 . 50238 1 642 . 1 . 1 68 68 GLY CA C 13 45.484 0.10 . . . . . . . 68 GLY CA . 50238 1 643 . 1 . 1 68 68 GLY N N 15 109.970 0.02 . . . . . . . 68 GLY N . 50238 1 644 . 1 . 1 69 69 GLU H H 1 8.277 0.01 . . . . . . . 69 GLU HN . 50238 1 645 . 1 . 1 69 69 GLU HA H 1 4.315 0.02 . . . . . . . 69 GLU HA . 50238 1 646 . 1 . 1 69 69 GLU HB2 H 1 1.962 0.07 . . . . . . . 69 GLU HB2 . 50238 1 647 . 1 . 1 69 69 GLU HB3 H 1 1.889 0.03 . . . . . . . 69 GLU HB3 . 50238 1 648 . 1 . 1 69 69 GLU HG2 H 1 2.278 0.00 . . . . . . . 69 GLU HG2 . 50238 1 649 . 1 . 1 69 69 GLU HG3 H 1 2.225 0.02 . . . . . . . 69 GLU HG3 . 50238 1 650 . 1 . 1 69 69 GLU CA C 13 56.680 0.05 . . . . . . . 69 GLU CA . 50238 1 651 . 1 . 1 69 69 GLU CB C 13 30.597 0.15 . . . . . . . 69 GLU CB . 50238 1 652 . 1 . 1 69 69 GLU CG C 13 35.960 0.08 . . . . . . . 69 GLU CG . 50238 1 653 . 1 . 1 69 69 GLU N N 15 120.703 0.02 . . . . . . . 69 GLU N . 50238 1 654 . 1 . 1 70 70 ALA H H 1 8.322 0.03 . . . . . . . 70 ALA HN . 50238 1 655 . 1 . 1 70 70 ALA HA H 1 4.321 0.04 . . . . . . . 70 ALA HA . 50238 1 656 . 1 . 1 70 70 ALA HB1 H 1 1.407 0.01 . . . . . . . 70 ALA HB . 50238 1 657 . 1 . 1 70 70 ALA HB2 H 1 1.407 0.01 . . . . . . . 70 ALA HB . 50238 1 658 . 1 . 1 70 70 ALA HB3 H 1 1.407 0.01 . . . . . . . 70 ALA HB . 50238 1 659 . 1 . 1 70 70 ALA CA C 13 52.542 0.06 . . . . . . . 70 ALA CA . 50238 1 660 . 1 . 1 70 70 ALA CB C 13 19.075 0.18 . . . . . . . 70 ALA CB . 50238 1 661 . 1 . 1 70 70 ALA N N 15 125.042 0.03 . . . . . . . 70 ALA N . 50238 1 662 . 1 . 1 71 71 ALA H H 1 8.217 0.01 . . . . . . . 71 ALA HN . 50238 1 663 . 1 . 1 71 71 ALA HA H 1 4.287 0.00 . . . . . . . 71 ALA HA . 50238 1 664 . 1 . 1 71 71 ALA HB1 H 1 1.395 0.02 . . . . . . . 71 ALA HB . 50238 1 665 . 1 . 1 71 71 ALA HB2 H 1 1.395 0.02 . . . . . . . 71 ALA HB . 50238 1 666 . 1 . 1 71 71 ALA HB3 H 1 1.395 0.02 . . . . . . . 71 ALA HB . 50238 1 667 . 1 . 1 71 71 ALA CA C 13 52.565 0.23 . . . . . . . 71 ALA CA . 50238 1 668 . 1 . 1 71 71 ALA CB C 13 19.062 0.24 . . . . . . . 71 ALA CB . 50238 1 669 . 1 . 1 71 71 ALA N N 15 123.191 0.02 . . . . . . . 71 ALA N . 50238 1 670 . 1 . 1 72 72 LYS H H 1 8.258 0.01 . . . . . . . 72 LYS HN . 50238 1 671 . 1 . 1 72 72 LYS HA H 1 4.331 0.03 . . . . . . . 72 LYS HA . 50238 1 672 . 1 . 1 72 72 LYS HB2 H 1 1.820 0.02 . . . . . . . 72 LYS HB2 . 50238 1 673 . 1 . 1 72 72 LYS HB3 H 1 1.800 0.02 . . . . . . . 72 LYS HB3 . 50238 1 674 . 1 . 1 72 72 LYS HG2 H 1 1.492 0.00 . . . . . . . 72 LYS HG2 . 50238 1 675 . 1 . 1 72 72 LYS HG3 H 1 1.438 0.00 . . . . . . . 72 LYS HG3 . 50238 1 676 . 1 . 1 72 72 LYS CA C 13 56.285 0.08 . . . . . . . 72 LYS CA . 50238 1 677 . 1 . 1 72 72 LYS CB C 13 32.984 0.31 . . . . . . . 72 LYS CB . 50238 1 678 . 1 . 1 72 72 LYS CG C 13 23.959 0.08 . . . . . . . 72 LYS CG . 50238 1 679 . 1 . 1 72 72 LYS CD C 13 28.455 0.08 . . . . . . . 72 LYS CD . 50238 1 680 . 1 . 1 72 72 LYS CE C 13 41.770 0.08 . . . . . . . 72 LYS CE . 50238 1 681 . 1 . 1 72 72 LYS N N 15 120.910 0.01 . . . . . . . 72 LYS N . 50238 1 682 . 1 . 1 73 73 SER H H 1 8.371 0.01 . . . . . . . 73 SER HN . 50238 1 683 . 1 . 1 73 73 SER HA H 1 4.439 0.08 . . . . . . . 73 SER HA . 50238 1 684 . 1 . 1 73 73 SER HB2 H 1 3.922 0.00 . . . . . . . 73 SER HB2 . 50238 1 685 . 1 . 1 73 73 SER HB3 H 1 3.872 0.00 . . . . . . . 73 SER HB3 . 50238 1 686 . 1 . 1 73 73 SER CA C 13 58.390 0.09 . . . . . . . 73 SER CA . 50238 1 687 . 1 . 1 73 73 SER CB C 13 63.816 0.12 . . . . . . . 73 SER CB . 50238 1 688 . 1 . 1 73 73 SER N N 15 117.408 0.02 . . . . . . . 73 SER N . 50238 1 689 . 1 . 1 74 74 GLU H H 1 8.502 0.01 . . . . . . . 74 GLU HN . 50238 1 690 . 1 . 1 74 74 GLU HA H 1 4.341 0.01 . . . . . . . 74 GLU HA . 50238 1 691 . 1 . 1 74 74 GLU HB2 H 1 2.056 0.03 . . . . . . . 74 GLU HB2 . 50238 1 692 . 1 . 1 74 74 GLU HB3 H 1 1.992 0.00 . . . . . . . 74 GLU HB3 . 50238 1 693 . 1 . 1 74 74 GLU HG2 H 1 2.284 0.01 . . . . . . . 74 GLU HG2 . 50238 1 694 . 1 . 1 74 74 GLU HG3 H 1 2.247 0.02 . . . . . . . 74 GLU HG3 . 50238 1 695 . 1 . 1 74 74 GLU HE2 H 1 2.812 0.00 . . . . . . . 74 GLU HE2 . 50238 1 696 . 1 . 1 74 74 GLU CA C 13 56.723 0.07 . . . . . . . 74 GLU CA . 50238 1 697 . 1 . 1 74 74 GLU CB C 13 30.689 0.17 . . . . . . . 74 GLU CB . 50238 1 698 . 1 . 1 74 74 GLU CG C 13 39.142 0.08 . . . . . . . 74 GLU CG . 50238 1 699 . 1 . 1 74 74 GLU N N 15 123.375 0.03 . . . . . . . 74 GLU N . 50238 1 700 . 1 . 1 75 75 SER H H 1 8.007 0.01 . . . . . . . 75 SER HN . 50238 1 701 . 1 . 1 75 75 SER HA H 1 4.226 0.05 . . . . . . . 75 SER HA . 50238 1 702 . 1 . 1 75 75 SER HB2 H 1 3.841 0.00 . . . . . . . 75 SER HB2 . 50238 1 703 . 1 . 1 75 75 SER HB3 H 1 3.883 0.00 . . . . . . . 75 SER HB3 . 50238 1 704 . 1 . 1 75 75 SER HG H 1 5.817 0.00 . . . . . . . 75 SER HG . 50238 1 705 . 1 . 1 75 75 SER CA C 13 59.982 0.00 . . . . . . . 75 SER CA . 50238 1 706 . 1 . 1 75 75 SER CB C 13 64.812 0.00 . . . . . . . 75 SER CB . 50238 1 707 . 1 . 1 75 75 SER N N 15 122.017 0.02 . . . . . . . 75 SER N . 50238 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDCs_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_1 _RDC_list.Entry_ID 50238 _RDC_list.ID 1 _RDC_list.Name RDS_PKIa_FREE_5%_Bicelles _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 850 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'RDS measured on 15N-PKIa in 5% DMPC/D7PC bicelles (q = 3.5)' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 12 RDC . . . 50238 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 50238 1 2 $software_2 . . 50238 1 3 $software_3 . . 50238 1 4 $software_4 . . 50238 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DNH . 1 1 2 2 ASP N N 15 . . 1 1 2 2 ASP H H 1 . 3.02 . . 0.9 . . . . . . . . . . . 50238 1 2 1DNH . 1 1 3 3 VAL N N 15 . . 1 1 3 3 VAL H H 1 . -0.53 . . 0.6 . . . . . . . . . . . 50238 1 3 1DNH . 1 1 4 4 GLU N N 15 . . 1 1 4 4 GLU H H 1 . -2.76 . . 0.6 . . . . . . . . . . . 50238 1 4 1DNH . 1 1 5 5 THR N N 15 . . 1 1 5 5 THR H H 1 . 2.76 . . 1.2 . . . . . . . . . . . 50238 1 5 1DNH . 1 1 6 6 THR N N 15 . . 1 1 6 6 THR H H 1 . 1.72 . . 1.3 . . . . . . . . . . . 50238 1 6 1DNH . 1 1 7 7 TYR N N 15 . . 1 1 7 7 TYR H H 1 . 0.26 . . 1.8 . . . . . . . . . . . 50238 1 7 1DNH . 1 1 8 8 ALA N N 15 . . 1 1 8 8 ALA H H 1 . 2.58 . . 1.8 . . . . . . . . . . . 50238 1 8 1DNH . 1 1 9 9 ASP N N 15 . . 1 1 9 9 ASP H H 1 . 2.24 . . 1.4 . . . . . . . . . . . 50238 1 9 1DNH . 1 1 10 10 PHE N N 15 . . 1 1 10 10 PHE H H 1 . -2.93 . . 1 . . . . . . . . . . . 50238 1 10 1DNH . 1 1 11 11 ILE N N 15 . . 1 1 11 11 ILE H H 1 . -8.53 . . 2.3 . . . . . . . . . . . 50238 1 11 1DNH . 1 1 12 12 ALA N N 15 . . 1 1 12 12 ALA H H 1 . 1.12 . . 1.4 . . . . . . . . . . . 50238 1 12 1DNH . 1 1 13 13 SER N N 15 . . 1 1 13 13 SER H H 1 . 4.14 . . 1.3 . . . . . . . . . . . 50238 1 13 1DNH . 1 1 14 14 GLY N N 15 . . 1 1 14 14 GLY H H 1 . 1.47 . . 2 . . . . . . . . . . . 50238 1 14 1DNH . 1 1 15 15 ARG N N 15 . . 1 1 15 15 ARG H H 1 . 2.24 . . 1.8 . . . . . . . . . . . 50238 1 15 1DNH . 1 1 16 16 THR N N 15 . . 1 1 16 16 THR H H 1 . 4.57 . . 1.7 . . . . . . . . . . . 50238 1 16 1DNH . 1 1 17 17 GLY N N 15 . . 1 1 17 17 GLY H H 1 . -0.52 . . 1.9 . . . . . . . . . . . 50238 1 17 1DNH . 1 1 18 18 ARG N N 15 . . 1 1 18 18 ARG H H 1 . 6.46 . . 1.9 . . . . . . . . . . . 50238 1 18 1DNH . 1 1 19 19 ARG N N 15 . . 1 1 19 19 ARG H H 1 . -2.59 . . 1.8 . . . . . . . . . . . 50238 1 19 1DNH . 1 1 20 20 ASN N N 15 . . 1 1 20 20 ASN H H 1 . 3.27 . . 2.5 . . . . . . . . . . . 50238 1 20 1DNH . 1 1 21 21 ALA N N 15 . . 1 1 21 21 ALA H H 1 . 1.88 . . 2.1 . . . . . . . . . . . 50238 1 21 1DNH . 1 1 22 22 ILE N N 15 . . 1 1 22 22 ILE H H 1 . 4.75 . . 1.9 . . . . . . . . . . . 50238 1 22 1DNH . 1 1 25 25 ILE N N 15 . . 1 1 25 25 ILE H H 1 . -4.92 . . 1.1 . . . . . . . . . . . 50238 1 23 1DNH . 1 1 26 26 LEU N N 15 . . 1 1 26 26 LEU H H 1 . 2.41 . . 2.2 . . . . . . . . . . . 50238 1 24 1DNH . 1 1 27 27 VAL N N 15 . . 1 1 27 27 VAL H H 1 . 8.96 . . 1.1 . . . . . . . . . . . 50238 1 25 1DNH . 1 1 28 28 SER N N 15 . . 1 1 28 28 SER H H 1 . -6.03 . . 1.4 . . . . . . . . . . . 50238 1 26 1DNH . 1 1 29 29 SER N N 15 . . 1 1 29 29 SER H H 1 . 3.62 . . 4.6 . . . . . . . . . . . 50238 1 27 1DNH . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H H 1 . 10.08 . . 2.1 . . . . . . . . . . . 50238 1 28 1DNH . 1 1 31 31 SER N N 15 . . 1 1 31 31 SER H H 1 . 1.56 . . 1.8 . . . . . . . . . . . 50238 1 29 1DNH . 1 1 32 32 GLY N N 15 . . 1 1 32 32 GLY H H 1 . -1.2 . . 1.8 . . . . . . . . . . . 50238 1 30 1DNH . 1 1 33 33 ASN N N 15 . . 1 1 33 33 ASN H H 1 . 4.74 . . 2.3 . . . . . . . . . . . 50238 1 31 1DNH . 1 1 34 34 SER N N 15 . . 1 1 34 34 SER H H 1 . -1.46 . . 2.4 . . . . . . . . . . . 50238 1 32 1DNH . 1 1 35 35 ASN N N 15 . . 1 1 35 35 ASN H H 1 . 1.55 . . 2 . . . . . . . . . . . 50238 1 33 1DNH . 1 1 36 36 GLU N N 15 . . 1 1 36 36 GLU H H 1 . 0 . . 1.2 . . . . . . . . . . . 50238 1 34 1DNH . 1 1 37 37 LEU N N 15 . . 1 1 37 37 LEU H H 1 . 0.34 . . 1.7 . . . . . . . . . . . 50238 1 35 1DNH . 1 1 38 38 ALA N N 15 . . 1 1 38 38 ALA H H 1 . -8.54 . . 1.8 . . . . . . . . . . . 50238 1 36 1DNH . 1 1 39 39 LEU N N 15 . . 1 1 39 39 LEU H H 1 . 0.34 . . 1.4 . . . . . . . . . . . 50238 1 37 1DNH . 1 1 40 40 LYS N N 15 . . 1 1 40 40 LYS H H 1 . 1.98 . . 1.8 . . . . . . . . . . . 50238 1 38 1DNH . 1 1 41 41 LEU N N 15 . . 1 1 41 41 LEU H H 1 . -7.92 . . 0.4 . . . . . . . . . . . 50238 1 39 1DNH . 1 1 42 42 ALA N N 15 . . 1 1 42 42 ALA H H 1 . -3.97 . . 1.4 . . . . . . . . . . . 50238 1 40 1DNH . 1 1 43 43 GLY N N 15 . . 1 1 43 43 GLY H H 1 . -4.39 . . 1.7 . . . . . . . . . . . 50238 1 41 1DNH . 1 1 44 44 LEU N N 15 . . 1 1 44 44 LEU H H 1 . -3.28 . . 1.2 . . . . . . . . . . . 50238 1 42 1DNH . 1 1 45 45 ASP N N 15 . . 1 1 45 45 ASP H H 1 . 5.69 . . 0.3 . . . . . . . . . . . 50238 1 43 1DNH . 1 1 46 46 ILE N N 15 . . 1 1 46 46 ILE H H 1 . -0.94 . . 0.5 . . . . . . . . . . . 50238 1 44 1DNH . 1 1 47 47 ASN N N 15 . . 1 1 47 47 ASN H H 1 . 0 . . 0.9 . . . . . . . . . . . 50238 1 45 1DNH . 1 1 48 48 LYS N N 15 . . 1 1 48 48 LYS H H 1 . 0 . . 0.9 . . . . . . . . . . . 50238 1 46 1DNH . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR H H 1 . -0.78 . . 0.7 . . . . . . . . . . . 50238 1 47 1DNH . 1 1 50 50 GLU N N 15 . . 1 1 50 50 GLU H H 1 . 0.35 . . 0.5 . . . . . . . . . . . 50238 1 48 1DNH . 1 1 51 51 GLY N N 15 . . 1 1 51 51 GLY H H 1 . -1.12 . . 0.5 . . . . . . . . . . . 50238 1 49 1DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . -9.57 . . 1 . . . . . . . . . . . 50238 1 50 1DNH . 1 1 53 53 GLU N N 15 . . 1 1 53 53 GLU H H 1 . -2.16 . . 0.3 . . . . . . . . . . . 50238 1 51 1DNH . 1 1 54 54 ASP N N 15 . . 1 1 54 54 ASP H H 1 . 0.01 . . 0.4 . . . . . . . . . . . 50238 1 52 1DNH . 1 1 55 55 ALA N N 15 . . 1 1 55 55 ALA H H 1 . -2.06 . . 0.4 . . . . . . . . . . . 50238 1 53 1DNH . 1 1 56 56 GLN N N 15 . . 1 1 56 56 GLN H H 1 . 0.95 . . 0.5 . . . . . . . . . . . 50238 1 54 1DNH . 1 1 57 57 ARG N N 15 . . 1 1 57 57 ARG H H 1 . -3.8 . . 0.7 . . . . . . . . . . . 50238 1 55 1DNH . 1 1 58 58 SER N N 15 . . 1 1 58 58 SER H H 1 . -2.15 . . 1.1 . . . . . . . . . . . 50238 1 56 1DNH . 1 1 59 59 SER N N 15 . . 1 1 59 59 SER H H 1 . -0.18 . . 1.2 . . . . . . . . . . . 50238 1 57 1DNH . 1 1 60 60 THR N N 15 . . 1 1 60 60 THR H H 1 . 5.87 . . 1 . . . . . . . . . . . 50238 1 58 1DNH . 1 1 61 61 GLU N N 15 . . 1 1 61 61 GLU H H 1 . 2.59 . . 0.6 . . . . . . . . . . . 50238 1 59 1DNH . 1 1 62 62 GLN N N 15 . . 1 1 62 62 GLN H H 1 . 4.48 . . 0.6 . . . . . . . . . . . 50238 1 60 1DNH . 1 1 63 63 SER N N 15 . . 1 1 63 63 SER H H 1 . -1.38 . . 0.8 . . . . . . . . . . . 50238 1 61 1DNH . 1 1 64 64 GLY N N 15 . . 1 1 64 64 GLY H H 1 . -0.08 . . 0.7 . . . . . . . . . . . 50238 1 62 1DNH . 1 1 65 65 GLU N N 15 . . 1 1 65 65 GLU H H 1 . 1.55 . . 0.5 . . . . . . . . . . . 50238 1 63 1DNH . 1 1 66 66 ALA N N 15 . . 1 1 66 66 ALA H H 1 . -1.29 . . 0.5 . . . . . . . . . . . 50238 1 64 1DNH . 1 1 67 67 GLN N N 15 . . 1 1 67 67 GLN H H 1 . -1.04 . . 0.6 . . . . . . . . . . . 50238 1 65 1DNH . 1 1 68 68 GLY N N 15 . . 1 1 68 68 GLY H H 1 . 1.12 . . 0.6 . . . . . . . . . . . 50238 1 66 1DNH . 1 1 69 69 GLU N N 15 . . 1 1 69 69 GLU H H 1 . -0.68 . . 0.3 . . . . . . . . . . . 50238 1 67 1DNH . 1 1 70 70 ALA N N 15 . . 1 1 70 70 ALA H H 1 . 1.2 . . 0.5 . . . . . . . . . . . 50238 1 68 1DNH . 1 1 71 71 ALA N N 15 . . 1 1 71 71 ALA H H 1 . 1.12 . . 0.4 . . . . . . . . . . . 50238 1 69 1DNH . 1 1 72 72 LYS N N 15 . . 1 1 72 72 LYS H H 1 . 0.26 . . 0.5 . . . . . . . . . . . 50238 1 70 1DNH . 1 1 73 73 SER N N 15 . . 1 1 73 73 SER H H 1 . 0.17 . . 0.8 . . . . . . . . . . . 50238 1 71 1DNH . 1 1 74 74 GLU N N 15 . . 1 1 74 74 GLU H H 1 . 2.33 . . 0.5 . . . . . . . . . . . 50238 1 72 1DNH . 1 1 75 75 SER N N 15 . . 1 1 75 75 SER H H 1 . 1.47 . . 0.2 . . . . . . . . . . . 50238 1 stop_ save_ save_RDCs_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_2 _RDC_list.Entry_ID 50238 _RDC_list.ID 2 _RDC_list.Name RDS_PKIa_FREE_strechGel _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 850 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'RDS measured on 15N-PKIa in polyacrylamide gel' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 13 RDC . . . 50238 2 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 50238 2 2 $software_2 . . 50238 2 3 $software_3 . . 50238 2 4 $software_4 . . 50238 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DNH . 1 1 2 2 ASP N N 15 . . 1 1 2 2 ASP H H 1 . 4.06 . . 0.7 . . . . . . . . . . . 50238 2 2 1DNH . 1 1 3 3 VAL N N 15 . . 1 1 3 3 VAL H H 1 . 2.15 . . 0.3 . . . . . . . . . . . 50238 2 3 1DNH . 1 1 4 4 GLU N N 15 . . 1 1 4 4 GLU H H 1 . 3.19 . . 0.3 . . . . . . . . . . . 50238 2 4 1DNH . 1 1 5 5 THR N N 15 . . 1 1 5 5 THR H H 1 . 1.99 . . 0.6 . . . . . . . . . . . 50238 2 5 1DNH . 1 1 6 6 THR N N 15 . . 1 1 6 6 THR H H 1 . 4.66 . . 0.6 . . . . . . . . . . . 50238 2 6 1DNH . 1 1 7 7 TYR N N 15 . . 1 1 7 7 TYR H H 1 . -0.6 . . 0.6 . . . . . . . . . . . 50238 2 7 1DNH . 1 1 8 8 ALA N N 15 . . 1 1 8 8 ALA H H 1 . -1.03 . . 0.5 . . . . . . . . . . . 50238 2 8 1DNH . 1 1 9 9 ASP N N 15 . . 1 1 9 9 ASP H H 1 . -0.86 . . 0.4 . . . . . . . . . . . 50238 2 9 1DNH . 1 1 10 10 PHE N N 15 . . 1 1 10 10 PHE H H 1 . 2.84 . . 0.3 . . . . . . . . . . . 50238 2 10 1DNH . 1 1 11 11 ILE N N 15 . . 1 1 11 11 ILE H H 1 . 0.95 . . 1.5 . . . . . . . . . . . 50238 2 11 1DNH . 1 1 12 12 ALA N N 15 . . 1 1 12 12 ALA H H 1 . -0.43 . . 0.5 . . . . . . . . . . . 50238 2 12 1DNH . 1 1 13 13 SER N N 15 . . 1 1 13 13 SER H H 1 . 0.09 . . 0.8 . . . . . . . . . . . 50238 2 13 1DNH . 1 1 14 14 GLY N N 15 . . 1 1 14 14 GLY H H 1 . 1.72 . . 1.2 . . . . . . . . . . . 50238 2 14 1DNH . 1 1 15 15 ARG N N 15 . . 1 1 15 15 ARG H H 1 . -0.26 . . 1.2 . . . . . . . . . . . 50238 2 15 1DNH . 1 1 16 16 THR N N 15 . . 1 1 16 16 THR H H 1 . 5 . . 1.2 . . . . . . . . . . . 50238 2 16 1DNH . 1 1 17 17 GLY N N 15 . . 1 1 17 17 GLY H H 1 . 1.72 . . 1.3 . . . . . . . . . . . 50238 2 17 1DNH . 1 1 18 18 ARG N N 15 . . 1 1 18 18 ARG H H 1 . 5.68 . . 1.1 . . . . . . . . . . . 50238 2 18 1DNH . 1 1 19 19 ARG N N 15 . . 1 1 19 19 ARG H H 1 . 2.58 . . 1 . . . . . . . . . . . 50238 2 19 1DNH . 1 1 20 20 ASN N N 15 . . 1 1 20 20 ASN H H 1 . 3.53 . . 1.6 . . . . . . . . . . . 50238 2 20 1DNH . 1 1 21 21 ALA N N 15 . . 1 1 21 21 ALA H H 1 . 3.53 . . 0.8 . . . . . . . . . . . 50238 2 21 1DNH . 1 1 22 22 ILE N N 15 . . 1 1 22 22 ILE H H 1 . 1.98 . . 0.4 . . . . . . . . . . . 50238 2 22 1DNH . 1 1 23 23 HIS N N 15 . . 1 1 23 23 HIS H H 1 . 10 . . 1.1 . . . . . . . . . . . 50238 2 23 1DNH . 1 1 24 24 ASP N N 15 . . 1 1 24 24 ASP H H 1 . 0.25 . . 1 . . . . . . . . . . . 50238 2 24 1DNH . 1 1 25 25 ILE N N 15 . . 1 1 25 25 ILE H H 1 . 1.38 . . 0.2 . . . . . . . . . . . 50238 2 25 1DNH . 1 1 26 26 LEU N N 15 . . 1 1 26 26 LEU H H 1 . 2.06 . . 0.3 . . . . . . . . . . . 50238 2 26 1DNH . 1 1 27 27 VAL N N 15 . . 1 1 27 27 VAL H H 1 . 4.3 . . 0.3 . . . . . . . . . . . 50238 2 27 1DNH . 1 1 28 28 SER N N 15 . . 1 1 28 28 SER H H 1 . -1.65 . . 0.6 . . . . . . . . . . . 50238 2 28 1DNH . 1 1 29 29 SER N N 15 . . 1 1 29 29 SER H H 1 . 3.27 . . 2.1 . . . . . . . . . . . 50238 2 29 1DNH . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H H 1 . 0.86 . . 1.2 . . . . . . . . . . . 50238 2 30 1DNH . 1 1 31 31 SER N N 15 . . 1 1 31 31 SER H H 1 . 5.17 . . 1 . . . . . . . . . . . 50238 2 31 1DNH . 1 1 32 32 GLY N N 15 . . 1 1 32 32 GLY H H 1 . 1.65 . . 1.1 . . . . . . . . . . . 50238 2 32 1DNH . 1 1 33 33 ASN N N 15 . . 1 1 33 33 ASN H H 1 . 7.5 . . 1.1 . . . . . . . . . . . 50238 2 33 1DNH . 1 1 34 34 SER N N 15 . . 1 1 34 34 SER H H 1 . 1.04 . . 1.5 . . . . . . . . . . . 50238 2 34 1DNH . 1 1 35 35 ASN N N 15 . . 1 1 35 35 ASN H H 1 . -0.86 . . 1.2 . . . . . . . . . . . 50238 2 35 1DNH . 1 1 36 36 GLU N N 15 . . 1 1 36 36 GLU H H 1 . -3.28 . . 0.4 . . . . . . . . . . . 50238 2 36 1DNH . 1 1 37 37 LEU N N 15 . . 1 1 37 37 LEU H H 1 . -1.81 . . 0.3 . . . . . . . . . . . 50238 2 37 1DNH . 1 1 38 38 ALA N N 15 . . 1 1 38 38 ALA H H 1 . -1.12 . . 0.3 . . . . . . . . . . . 50238 2 38 1DNH . 1 1 39 39 LEU N N 15 . . 1 1 39 39 LEU H H 1 . -0.09 . . 0.3 . . . . . . . . . . . 50238 2 39 1DNH . 1 1 40 40 LYS N N 15 . . 1 1 40 40 LYS H H 1 . 2.06 . . 0.5 . . . . . . . . . . . 50238 2 40 1DNH . 1 1 41 41 LEU N N 15 . . 1 1 41 41 LEU H H 1 . -5.25 . . 0.3 . . . . . . . . . . . 50238 2 41 1DNH . 1 1 42 42 ALA N N 15 . . 1 1 42 42 ALA H H 1 . -2.41 . . 0.4 . . . . . . . . . . . 50238 2 42 1DNH . 1 1 43 43 GLY N N 15 . . 1 1 43 43 GLY H H 1 . 1.72 . . 0.6 . . . . . . . . . . . 50238 2 43 1DNH . 1 1 44 44 LEU N N 15 . . 1 1 44 44 LEU H H 1 . -2.07 . . 0.3 . . . . . . . . . . . 50238 2 44 1DNH . 1 1 45 45 ASP N N 15 . . 1 1 45 45 ASP H H 1 . 8.62 . . 0.3 . . . . . . . . . . . 50238 2 45 1DNH . 1 1 46 46 ILE N N 15 . . 1 1 46 46 ILE H H 1 . 1.03 . . 0.2 . . . . . . . . . . . 50238 2 46 1DNH . 1 1 47 47 ASN N N 15 . . 1 1 47 47 ASN H H 1 . 8.79 . . 0.6 . . . . . . . . . . . 50238 2 47 1DNH . 1 1 48 48 LYS N N 15 . . 1 1 48 48 LYS H H 1 . 12.75 . . 0.6 . . . . . . . . . . . 50238 2 48 1DNH . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR H H 1 . 6.72 . . 0.6 . . . . . . . . . . . 50238 2 49 1DNH . 1 1 50 50 GLU N N 15 . . 1 1 50 50 GLU H H 1 . 1.72 . . 0.4 . . . . . . . . . . . 50238 2 50 1DNH . 1 1 51 51 GLY N N 15 . . 1 1 51 51 GLY H H 1 . 4.14 . . 0.4 . . . . . . . . . . . 50238 2 51 1DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . -5.6 . . 1 . . . . . . . . . . . 50238 2 52 1DNH . 1 1 53 53 GLU N N 15 . . 1 1 53 53 GLU H H 1 . 2.15 . . 0.2 . . . . . . . . . . . 50238 2 53 1DNH . 1 1 54 54 ASP N N 15 . . 1 1 54 54 ASP H H 1 . 3.8 . . 0.3 . . . . . . . . . . . 50238 2 54 1DNH . 1 1 55 55 ALA N N 15 . . 1 1 55 55 ALA H H 1 . -3.01 . . 0.3 . . . . . . . . . . . 50238 2 55 1DNH . 1 1 56 56 GLN N N 15 . . 1 1 56 56 GLN H H 1 . 2.41 . . 0.5 . . . . . . . . . . . 50238 2 56 1DNH . 1 1 57 57 ARG N N 15 . . 1 1 57 57 ARG H H 1 . -1.81 . . 0.4 . . . . . . . . . . . 50238 2 57 1DNH . 1 1 58 58 SER N N 15 . . 1 1 58 58 SER H H 1 . -1.38 . . 1 . . . . . . . . . . . 50238 2 58 1DNH . 1 1 59 59 SER N N 15 . . 1 1 59 59 SER H H 1 . 6.46 . . 1.1 . . . . . . . . . . . 50238 2 59 1DNH . 1 1 60 60 THR N N 15 . . 1 1 60 60 THR H H 1 . 8.45 . . 1 . . . . . . . . . . . 50238 2 60 1DNH . 1 1 61 61 GLU N N 15 . . 1 1 61 61 GLU H H 1 . 1.04 . . 0.5 . . . . . . . . . . . 50238 2 61 1DNH . 1 1 62 62 GLN N N 15 . . 1 1 62 62 GLN H H 1 . 12.92 . . 0.5 . . . . . . . . . . . 50238 2 62 1DNH . 1 1 63 63 SER N N 15 . . 1 1 63 63 SER H H 1 . 3.53 . . 0.8 . . . . . . . . . . . 50238 2 63 1DNH . 1 1 64 64 GLY N N 15 . . 1 1 64 64 GLY H H 1 . 2.75 . . 0.6 . . . . . . . . . . . 50238 2 64 1DNH . 1 1 65 65 GLU N N 15 . . 1 1 65 65 GLU H H 1 . 4.14 . . 0.4 . . . . . . . . . . . 50238 2 65 1DNH . 1 1 66 66 ALA N N 15 . . 1 1 66 66 ALA H H 1 . 2.67 . . 0.4 . . . . . . . . . . . 50238 2 66 1DNH . 1 1 67 67 GLN N N 15 . . 1 1 67 67 GLN H H 1 . 1.46 . . 0.5 . . . . . . . . . . . 50238 2 67 1DNH . 1 1 68 68 GLY N N 15 . . 1 1 68 68 GLY H H 1 . 3.36 . . 0.5 . . . . . . . . . . . 50238 2 68 1DNH . 1 1 69 69 GLU N N 15 . . 1 1 69 69 GLU H H 1 . 2.07 . . 0.2 . . . . . . . . . . . 50238 2 69 1DNH . 1 1 70 70 ALA N N 15 . . 1 1 70 70 ALA H H 1 . 3.62 . . 0.4 . . . . . . . . . . . 50238 2 70 1DNH . 1 1 71 71 ALA N N 15 . . 1 1 71 71 ALA H H 1 . 2.58 . . 0.3 . . . . . . . . . . . 50238 2 71 1DNH . 1 1 72 72 LYS N N 15 . . 1 1 72 72 LYS H H 1 . 3.19 . . 0.5 . . . . . . . . . . . 50238 2 72 1DNH . 1 1 73 73 SER N N 15 . . 1 1 73 73 SER H H 1 . 3.44 . . 0.7 . . . . . . . . . . . 50238 2 73 1DNH . 1 1 74 74 GLU N N 15 . . 1 1 74 74 GLU H H 1 . 2.16 . . 0.5 . . . . . . . . . . . 50238 2 74 1DNH . 1 1 75 75 SER N N 15 . . 1 1 75 75 SER H H 1 . 0.86 . . 0.2 . . . . . . . . . . . 50238 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50238 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name HX-NOE_PKIa_free _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 900 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '1H-15N heteronoe' . . . 50238 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50238 1 2 $software_2 . . 50238 1 3 $software_3 . . 50238 1 4 $software_4 . . 50238 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 ASP N N 15 . 1 1 2 2 ASP H H 1 -0.43617 0.00305 . . . . . . . . . . 50238 1 2 . 1 1 3 3 VAL N N 15 . 1 1 3 3 VAL H H 1 0.22331 0.00186 . . . . . . . . . . 50238 1 3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.11742 0.00177 . . . . . . . . . . 50238 1 4 . 1 1 5 5 THR N N 15 . 1 1 5 5 THR H H 1 0.3605 0.00174 . . . . . . . . . . 50238 1 5 . 1 1 6 6 THR N N 15 . 1 1 6 6 THR H H 1 0.51532 0.0021 . . . . . . . . . . 50238 1 6 . 1 1 7 7 TYR N N 15 . 1 1 7 7 TYR H H 1 0.52687 0.00214 . . . . . . . . . . 50238 1 7 . 1 1 8 8 ALA N N 15 . 1 1 8 8 ALA H H 1 0.64302 0.00219 . . . . . . . . . . 50238 1 8 . 1 1 9 9 ASP N N 15 . 1 1 9 9 ASP H H 1 0.57993 0.00169 . . . . . . . . . . 50238 1 9 . 1 1 11 11 ILE N N 15 . 1 1 11 11 ILE H H 1 0.66369 0.00217 . . . . . . . . . . 50238 1 10 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.58326 0.00239 . . . . . . . . . . 50238 1 11 . 1 1 13 13 SER N N 15 . 1 1 13 13 SER H H 1 0.56642 0.00305 . . . . . . . . . . 50238 1 12 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.56941 0.00282 . . . . . . . . . . 50238 1 13 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.50959 0.00306 . . . . . . . . . . 50238 1 14 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 0.54729 0.00326 . . . . . . . . . . 50238 1 15 . 1 1 18 18 ARG N N 15 . 1 1 18 18 ARG H H 1 0.52813 0.00306 . . . . . . . . . . 50238 1 16 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.51185 0.00399 . . . . . . . . . . 50238 1 17 . 1 1 20 20 ASN N N 15 . 1 1 20 20 ASN H H 1 0.49584 0.00251 . . . . . . . . . . 50238 1 18 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.42593 0.0016 . . . . . . . . . . 50238 1 19 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.47904 0.0029 . . . . . . . . . . 50238 1 20 . 1 1 23 23 HIS N N 15 . 1 1 23 23 HIS H H 1 0.53286 0.00283 . . . . . . . . . . 50238 1 21 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.46821 0.00102 . . . . . . . . . . 50238 1 22 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.36926 0.00174 . . . . . . . . . . 50238 1 23 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.35861 0.00159 . . . . . . . . . . 50238 1 24 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.39983 0.00158 . . . . . . . . . . 50238 1 25 . 1 1 28 28 SER N N 15 . 1 1 28 28 SER H H 1 0.42927 0.00489 . . . . . . . . . . 50238 1 26 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.35929 0.00337 . . . . . . . . . . 50238 1 27 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.26134 0.00315 . . . . . . . . . . 50238 1 28 . 1 1 31 31 SER N N 15 . 1 1 31 31 SER H H 1 0.29731 0.00269 . . . . . . . . . . 50238 1 29 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.41458 0.00472 . . . . . . . . . . 50238 1 30 . 1 1 34 34 SER N N 15 . 1 1 34 34 SER H H 1 0.48635 0.00345 . . . . . . . . . . 50238 1 31 . 1 1 35 35 ASN N N 15 . 1 1 35 35 ASN H H 1 0.59385 0.00216 . . . . . . . . . . 50238 1 32 . 1 1 36 36 GLU N N 15 . 1 1 36 36 GLU H H 1 0.55415 0.00161 . . . . . . . . . . 50238 1 33 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.47189 0.00168 . . . . . . . . . . 50238 1 34 . 1 1 38 38 ALA N N 15 . 1 1 38 38 ALA H H 1 0.61208 0.00195 . . . . . . . . . . 50238 1 35 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.4327 0.00182 . . . . . . . . . . 50238 1 36 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.58799 0.00149 . . . . . . . . . . 50238 1 37 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.44775 0.00205 . . . . . . . . . . 50238 1 38 . 1 1 42 42 ALA N N 15 . 1 1 42 42 ALA H H 1 0.5363 0.00205 . . . . . . . . . . 50238 1 39 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.60588 0.00178 . . . . . . . . . . 50238 1 40 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.54635 0.00185 . . . . . . . . . . 50238 1 41 . 1 1 46 46 ILE N N 15 . 1 1 46 46 ILE H H 1 0.52968 0.00155 . . . . . . . . . . 50238 1 42 . 1 1 47 47 ASN N N 15 . 1 1 47 47 ASN H H 1 0.40313 0.0017 . . . . . . . . . . 50238 1 43 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.47447 0.00191 . . . . . . . . . . 50238 1 44 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.35884 0.00161 . . . . . . . . . . 50238 1 45 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 0.34242 0.00153 . . . . . . . . . . 50238 1 46 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 0.28501 0.0017 . . . . . . . . . . 50238 1 47 . 1 1 52 52 GLU N N 15 . 1 1 52 52 GLU H H 1 0.58692 0.00279 . . . . . . . . . . 50238 1 48 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.51438 0.0016 . . . . . . . . . . 50238 1 49 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.51239 0.00194 . . . . . . . . . . 50238 1 50 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.39176 0.00178 . . . . . . . . . . 50238 1 51 . 1 1 56 56 GLN N N 15 . 1 1 56 56 GLN H H 1 0.37183 0.00146 . . . . . . . . . . 50238 1 52 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.47208 0.00156 . . . . . . . . . . 50238 1 53 . 1 1 58 58 SER N N 15 . 1 1 58 58 SER H H 1 0.39977 0.00246 . . . . . . . . . . 50238 1 54 . 1 1 59 59 SER N N 15 . 1 1 59 59 SER H H 1 0.38669 0.00321 . . . . . . . . . . 50238 1 55 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.3823 0.00248 . . . . . . . . . . 50238 1 56 . 1 1 61 61 GLU N N 15 . 1 1 61 61 GLU H H 1 0.41059 0.00177 . . . . . . . . . . 50238 1 57 . 1 1 62 62 GLN N N 15 . 1 1 62 62 GLN H H 1 0.28748 0.00178 . . . . . . . . . . 50238 1 58 . 1 1 63 63 SER N N 15 . 1 1 63 63 SER H H 1 0.1882 0.00219 . . . . . . . . . . 50238 1 59 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.21165 0.00231 . . . . . . . . . . 50238 1 60 . 1 1 65 65 GLU N N 15 . 1 1 65 65 GLU H H 1 0.21295 0.00167 . . . . . . . . . . 50238 1 61 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.22512 0.00181 . . . . . . . . . . 50238 1 62 . 1 1 67 67 GLN N N 15 . 1 1 67 67 GLN H H 1 0.1598 0.00188 . . . . . . . . . . 50238 1 63 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 0.14348 0.0018 . . . . . . . . . . 50238 1 64 . 1 1 69 69 GLU N N 15 . 1 1 69 69 GLU H H 1 0.30964 0.00112 . . . . . . . . . . 50238 1 65 . 1 1 70 70 ALA N N 15 . 1 1 70 70 ALA H H 1 0.11682 0.00178 . . . . . . . . . . 50238 1 66 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.06242 0.0016 . . . . . . . . . . 50238 1 67 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 -0.22804 0.0018 . . . . . . . . . . 50238 1 68 . 1 1 73 73 SER N N 15 . 1 1 73 73 SER H H 1 -0.25781 0.00283 . . . . . . . . . . 50238 1 69 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 -0.75383 0.00328 . . . . . . . . . . 50238 1 70 . 1 1 75 75 SER N N 15 . 1 1 75 75 SER H H 1 -0.75828 0.00123 . . . . . . . . . . 50238 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50238 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name T1_Rel_PKIa_free _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 900 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 9 'T1/R1 relaxation' . . . 50238 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50238 1 2 $software_2 . . 50238 1 3 $software_3 . . 50238 1 4 $software_4 . . 50238 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ASP N N 15 0.8705 0.0297 . . . . . 50238 1 2 . 1 1 3 3 VAL N N 15 0.8129 0.00421 . . . . . 50238 1 3 . 1 1 4 4 GLU N N 15 0.7184 0.0173 . . . . . 50238 1 4 . 1 1 5 5 THR N N 15 0.6532 0.0106 . . . . . 50238 1 5 . 1 1 6 6 THR N N 15 0.596 0.00675 . . . . . 50238 1 6 . 1 1 7 7 TYR N N 15 0.5791 0.00899 . . . . . 50238 1 7 . 1 1 8 8 ALA N N 15 0.5964 0.0069 . . . . . 50238 1 8 . 1 1 9 9 ASP N N 15 0.5767 0.00707 . . . . . 50238 1 9 . 1 1 10 10 PHE N N 15 0.6804 0.00925 . . . . . 50238 1 10 . 1 1 11 11 ILE N N 15 0.8286 0.0186 . . . . . 50238 1 11 . 1 1 12 12 ALA N N 15 0.5869 0.00839 . . . . . 50238 1 12 . 1 1 13 13 SER N N 15 0.6115 0.00884 . . . . . 50238 1 13 . 1 1 14 14 GLY N N 15 0.5875 0.0094 . . . . . 50238 1 14 . 1 1 15 15 ARG N N 15 0.5569 0.0117 . . . . . 50238 1 15 . 1 1 16 16 THR N N 15 0.6136 0.0199 . . . . . 50238 1 16 . 1 1 17 17 GLY N N 15 0.6047 0.022 . . . . . 50238 1 17 . 1 1 19 19 ARG N N 15 0.6048 0.0141 . . . . . 50238 1 18 . 1 1 20 20 ASN N N 15 0.6379 0.00903 . . . . . 50238 1 19 . 1 1 21 21 ALA N N 15 0.6446 0.0103 . . . . . 50238 1 20 . 1 1 22 22 ILE N N 15 0.6764 0.0142 . . . . . 50238 1 21 . 1 1 23 23 HIS N N 15 0.5721 0.0204 . . . . . 50238 1 22 . 1 1 24 24 ASP N N 15 0.6248 0.0244 . . . . . 50238 1 23 . 1 1 25 25 ILE N N 15 0.6074 0.00377 . . . . . 50238 1 24 . 1 1 26 26 LEU N N 15 0.6552 0.00493 . . . . . 50238 1 25 . 1 1 27 27 VAL N N 15 0.6851 0.00724 . . . . . 50238 1 26 . 1 1 28 28 SER N N 15 0.6981 0.0149 . . . . . 50238 1 27 . 1 1 29 29 SER N N 15 0.6836 0.0131 . . . . . 50238 1 28 . 1 1 30 30 ALA N N 15 0.6758 0.0336 . . . . . 50238 1 29 . 1 1 31 31 SER N N 15 0.7418 0.0156 . . . . . 50238 1 30 . 1 1 32 32 GLY N N 15 0.7068 0.0159 . . . . . 50238 1 31 . 1 1 33 33 ASN N N 15 0.6793 0.0199 . . . . . 50238 1 32 . 1 1 34 34 SER N N 15 0.6207 0.019 . . . . . 50238 1 33 . 1 1 35 35 ASN N N 15 0.6146 0.0191 . . . . . 50238 1 34 . 1 1 36 36 GLU N N 15 0.5915 0.0219 . . . . . 50238 1 35 . 1 1 37 37 LEU N N 15 0.6086 0.0045 . . . . . 50238 1 36 . 1 1 38 38 ALA N N 15 0.5909 0.0144 . . . . . 50238 1 37 . 1 1 39 39 LEU N N 15 0.6326 0.0065 . . . . . 50238 1 38 . 1 1 40 40 LYS N N 15 0.6372 0.0133 . . . . . 50238 1 39 . 1 1 41 41 LEU N N 15 0.6782 0.00915 . . . . . 50238 1 40 . 1 1 42 42 ALA N N 15 0.6331 0.00585 . . . . . 50238 1 41 . 1 1 43 43 GLY N N 15 0.6759 0.0145 . . . . . 50238 1 42 . 1 1 44 44 LEU N N 15 0.6427 0.0117 . . . . . 50238 1 43 . 1 1 45 45 ASP N N 15 0.6755 0.00444 . . . . . 50238 1 44 . 1 1 46 46 ILE N N 15 0.6856 0.00406 . . . . . 50238 1 45 . 1 1 47 47 ASN N N 15 0.6128 0.0141 . . . . . 50238 1 46 . 1 1 48 48 LYS N N 15 0.6428 0.0078 . . . . . 50238 1 47 . 1 1 49 49 THR N N 15 0.6574 0.00555 . . . . . 50238 1 48 . 1 1 50 50 GLU N N 15 0.6714 0.00923 . . . . . 50238 1 49 . 1 1 51 51 GLY N N 15 0.6598 0.0141 . . . . . 50238 1 50 . 1 1 52 52 GLU N N 15 0.6002 0.0173 . . . . . 50238 1 51 . 1 1 53 53 GLU N N 15 0.6407 0.0107 . . . . . 50238 1 52 . 1 1 54 54 ASP N N 15 0.6523 0.00605 . . . . . 50238 1 53 . 1 1 55 55 ALA N N 15 0.6316 0.0082 . . . . . 50238 1 54 . 1 1 56 56 GLN N N 15 0.64 0.00724 . . . . . 50238 1 55 . 1 1 57 57 ARG N N 15 0.6456 0.00608 . . . . . 50238 1 56 . 1 1 58 58 SER N N 15 0.6466 0.0176 . . . . . 50238 1 57 . 1 1 59 59 SER N N 15 0.6349 0.0222 . . . . . 50238 1 58 . 1 1 60 60 THR N N 15 0.6793 0.0218 . . . . . 50238 1 59 . 1 1 61 61 GLU N N 15 0.6325 0.0112 . . . . . 50238 1 60 . 1 1 62 62 GLN N N 15 0.6689 0.00841 . . . . . 50238 1 61 . 1 1 63 63 SER N N 15 0.7036 0.0162 . . . . . 50238 1 62 . 1 1 64 64 GLY N N 15 0.7046 0.0118 . . . . . 50238 1 63 . 1 1 65 65 GLU N N 15 0.7048 0.00682 . . . . . 50238 1 64 . 1 1 66 66 ALA N N 15 0.7013 0.00749 . . . . . 50238 1 65 . 1 1 67 67 GLN N N 15 0.7127 0.0114 . . . . . 50238 1 66 . 1 1 68 68 GLY N N 15 0.7353 0.0158 . . . . . 50238 1 67 . 1 1 69 69 GLU N N 15 0.6736 0.0087 . . . . . 50238 1 68 . 1 1 70 70 ALA N N 15 0.7765 0.00772 . . . . . 50238 1 69 . 1 1 71 71 ALA N N 15 0.7582 0.0183 . . . . . 50238 1 70 . 1 1 72 72 LYS N N 15 0.8044 0.0106 . . . . . 50238 1 71 . 1 1 73 73 SER N N 15 0.8104 0.0257 . . . . . 50238 1 72 . 1 1 74 74 GLU N N 15 0.8813 0.0136 . . . . . 50238 1 73 . 1 1 75 75 SER N N 15 1.026 0.0103 . . . . . 50238 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50238 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name T2_Rel_PKIa_free _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 0 _Heteronucl_T2_list.Temp_control_method .0 _Heteronucl_T2_list.Spectrometer_frequency_1H 900 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 10 'T2/R2 relaxation' . . . 50238 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50238 1 2 $software_2 . . 50238 1 3 $software_3 . . 50238 1 4 $software_4 . . 50238 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ASP N N 15 0.5014 0.00613 . . . . . . . 50238 1 2 . 1 1 3 3 VAL N N 15 0.4346 0.00147 . . . . . . . 50238 1 3 . 1 1 4 4 GLU N N 15 0.2931 0.00383 . . . . . . . 50238 1 4 . 1 1 5 5 THR N N 15 0.2947 0.00298 . . . . . . . 50238 1 5 . 1 1 6 6 THR N N 15 0.252 0.00325 . . . . . . . 50238 1 6 . 1 1 7 7 TYR N N 15 0.265 0.00186 . . . . . . . 50238 1 7 . 1 1 8 8 ALA N N 15 0.2367 0.0041 . . . . . . . 50238 1 8 . 1 1 9 9 ASP N N 15 0.2372 0.00178 . . . . . . . 50238 1 9 . 1 1 10 10 PHE N N 15 0.2526 0.00126 . . . . . . . 50238 1 10 . 1 1 11 11 ILE N N 15 0.2855 0.0116 . . . . . . . 50238 1 11 . 1 1 12 12 ALA N N 15 0.2869 0.000715 . . . . . . . 50238 1 12 . 1 1 13 13 SER N N 15 0.2654 0.00214 . . . . . . . 50238 1 13 . 1 1 14 14 GLY N N 15 0.223 0.00207 . . . . . . . 50238 1 14 . 1 1 15 15 ARG N N 15 0.2394 0.00149 . . . . . . . 50238 1 15 . 1 1 16 16 THR N N 15 0.2767 0.00327 . . . . . . . 50238 1 16 . 1 1 17 17 GLY N N 15 0.2186 0.00348 . . . . . . . 50238 1 17 . 1 1 19 19 ARG N N 15 0.264 0.00471 . . . . . . . 50238 1 18 . 1 1 20 20 ASN N N 15 0.2536 0.00338 . . . . . . . 50238 1 19 . 1 1 21 21 ALA N N 15 0.2416 0.00342 . . . . . . . 50238 1 20 . 1 1 22 22 ILE N N 15 0.2582 0.00237 . . . . . . . 50238 1 21 . 1 1 23 23 HIS N N 15 0.235 0.00263 . . . . . . . 50238 1 22 . 1 1 24 24 ASP N N 15 0.219 0.00275 . . . . . . . 50238 1 23 . 1 1 25 25 ILE N N 15 0.2378 0.00242 . . . . . . . 50238 1 24 . 1 1 26 26 LEU N N 15 0.2021 0.00225 . . . . . . . 50238 1 25 . 1 1 27 27 VAL N N 15 0.2558 0.00113 . . . . . . . 50238 1 26 . 1 1 28 28 SER N N 15 0.2932 0.0148 . . . . . . . 50238 1 27 . 1 1 29 29 SER N N 15 0.2766 0.00484 . . . . . . . 50238 1 28 . 1 1 30 30 ALA N N 15 0.2332 0.00269 . . . . . . . 50238 1 29 . 1 1 31 31 SER N N 15 0.2785 0.0083 . . . . . . . 50238 1 30 . 1 1 32 32 GLY N N 15 0.2662 0.00225 . . . . . . . 50238 1 31 . 1 1 33 33 ASN N N 15 0.2932 0.00326 . . . . . . . 50238 1 32 . 1 1 34 34 SER N N 15 0.2836 0.00458 . . . . . . . 50238 1 33 . 1 1 35 35 ASN N N 15 0.2727 0.00278 . . . . . . . 50238 1 34 . 1 1 36 36 GLU N N 15 0.2387 0.00199 . . . . . . . 50238 1 35 . 1 1 37 37 LEU N N 15 0.2282 0.000577 . . . . . . . 50238 1 36 . 1 1 38 38 ALA N N 15 0.2322 0.00493 . . . . . . . 50238 1 37 . 1 1 39 39 LEU N N 15 0.2209 0.000635 . . . . . . . 50238 1 38 . 1 1 40 40 LYS N N 15 0.2319 0.00342 . . . . . . . 50238 1 39 . 1 1 41 41 LEU N N 15 0.2307 0.00831 . . . . . . . 50238 1 40 . 1 1 42 42 ALA N N 15 0.2199 0.00373 . . . . . . . 50238 1 41 . 1 1 43 43 GLY N N 15 0.2609 0.00603 . . . . . . . 50238 1 42 . 1 1 44 44 LEU N N 15 0.263 0.00213 . . . . . . . 50238 1 43 . 1 1 45 45 ASP N N 15 0.2952 0.000883 . . . . . . . 50238 1 44 . 1 1 46 46 ILE N N 15 0.2965 0.00121 . . . . . . . 50238 1 45 . 1 1 47 47 ASN N N 15 0.287 0.00328 . . . . . . . 50238 1 46 . 1 1 48 48 LYS N N 15 0.328 0.00253 . . . . . . . 50238 1 47 . 1 1 49 49 THR N N 15 0.307 0.00111 . . . . . . . 50238 1 48 . 1 1 50 50 GLU N N 15 0.3545 0.00301 . . . . . . . 50238 1 49 . 1 1 51 51 GLY N N 15 0.2772 0.00174 . . . . . . . 50238 1 50 . 1 1 52 52 GLU N N 15 0.2645 0.0044 . . . . . . . 50238 1 51 . 1 1 53 53 GLU N N 15 0.3419 0.00167 . . . . . . . 50238 1 52 . 1 1 54 54 ASP N N 15 0.3083 0.00204 . . . . . . . 50238 1 53 . 1 1 55 55 ALA N N 15 0.259 0.00588 . . . . . . . 50238 1 54 . 1 1 56 56 GLN N N 15 0.3069 0.00129 . . . . . . . 50238 1 55 . 1 1 57 57 ARG N N 15 0.2337 0.00236 . . . . . . . 50238 1 56 . 1 1 58 58 SER N N 15 0.3447 0.00729 . . . . . . . 50238 1 57 . 1 1 59 59 SER N N 15 0.3334 0.00699 . . . . . . . 50238 1 58 . 1 1 60 60 THR N N 15 0.3928 0.0113 . . . . . . . 50238 1 59 . 1 1 61 61 GLU N N 15 0.3442 0.00571 . . . . . . . 50238 1 60 . 1 1 62 62 GLN N N 15 0.4375 0.00267 . . . . . . . 50238 1 61 . 1 1 63 63 SER N N 15 0.4512 0.00863 . . . . . . . 50238 1 62 . 1 1 64 64 GLY N N 15 0.3086 0.00217 . . . . . . . 50238 1 63 . 1 1 65 65 GLU N N 15 0.4813 0.00711 . . . . . . . 50238 1 64 . 1 1 66 66 ALA N N 15 0.3425 0.00408 . . . . . . . 50238 1 65 . 1 1 67 67 GLN N N 15 0.4868 0.00321 . . . . . . . 50238 1 66 . 1 1 68 68 GLY N N 15 0.4151 0.00244 . . . . . . . 50238 1 67 . 1 1 69 69 GLU N N 15 0.4266 0.00265 . . . . . . . 50238 1 68 . 1 1 70 70 ALA N N 15 0.5014 0.00375 . . . . . . . 50238 1 69 . 1 1 71 71 ALA N N 15 0.6539 0.014 . . . . . . . 50238 1 70 . 1 1 72 72 LYS N N 15 0.6441 0.00341 . . . . . . . 50238 1 71 . 1 1 73 73 SER N N 15 0.6076 0.0125 . . . . . . . 50238 1 72 . 1 1 74 74 GLU N N 15 0.7037 0.0306 . . . . . . . 50238 1 73 . 1 1 75 75 SER N N 15 0.7086 0.00785 . . . . . . . 50238 1 stop_ save_