data_4757 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4757 _Entry.Title ; 1H, 13C, 15N Chemical Shift Assignment for the UBA(2) Domain of HHR23A ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-06-09 _Entry.Accession_date 2000-06-12 _Entry.Last_release_date 2000-06-27 _Entry.Original_release_date 2000-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Elizabeth Withers-Ward . S. . 4757 2 Thomas Mueller . D. . 4757 3 Irvin Chen . S.Y. . 4757 4 Juli Feigon . . . 4757 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4757 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 309 4757 '13C chemical shifts' 137 4757 '15N chemical shifts' 44 4757 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 . . 2000-06-27 2000-06-09 original author . 4757 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4757 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20541363 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Biochemical and Structural Analysis of the Interaction Between the UBA(2) Domain of the DNA Repair Protein HHR23A and HIV-1 Vpr ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _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 14103 _Citation.Page_last 14112 _Citation.Year 2000 _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.Entry_ID _Citation_author.Citation_ID 1 Elizabeth Withers-Ward . S. . 4757 1 2 Thomas Mueller . D. . 4757 1 3 Irvin Chen . S.Y. . 4757 1 4 Juli Feigon . . . 4757 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'UBA Domain' 4757 1 'DNA Repair' 4757 1 'HIV-1 Vpr' 4757 1 'cell cycle arrest' 4757 1 stop_ save_ save_cit_1 _Citation.Sf_category citations _Citation.Sf_framecode cit_1 _Citation.Entry_ID 4757 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels, C. et al. (1995) J. Biomol. NMR 6, 1-10 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_UBA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_UBA _Assembly.Entry_ID 4757 _Assembly.ID 1 _Assembly.Name 'C-terminal UBA Domain of HHR23A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4757 1 stop_ 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 'UBA subunit 1' 1 $UBA . . . native . . . . . 4757 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C-terminal UBA Domain of HHR23A' system 4757 1 UBA abbreviation 4757 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UBA _Entity.Sf_category entity _Entity.Sf_framecode UBA _Entity.Entry_ID 4757 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ubiquitin associated domain' _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 ; GSQEKEAIERLKALGFPESL VIQAYFACEKNENLAANFLL SQNFDDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 no PDB 1DV0 . "Refined Nmr Solution Structure Of The C-Terminal Uba Domain Of The Human Homologue Of Rad23a (Hhr23a)" . . . . . 100.00 47 100.00 100.00 1.00e-23 . . . . 4757 1 2 no PDB 1F4I . "Solution Structure Of The Hhr23a Uba(2) Mutant P333e, Deficient In Binding The Hiv-1 Accessory Protein Vpr" . . . . . 95.74 45 97.78 97.78 8.07e-21 . . . . 4757 1 3 no PDB 1OQY . "Structure Of The Dna Repair Protein Hhr23a" . . . . . 95.74 368 100.00 100.00 9.55e-22 . . . . 4757 1 4 no PDB 1QZE . "Hhr23a Protein Structure Based On Residual Dipolar Coupling Data" . . . . . 95.74 368 100.00 100.00 9.55e-22 . . . . 4757 1 5 no DBJ BAA04767 . "HHR23A protein [Homo sapiens]" . . . . . 95.74 363 100.00 100.00 9.30e-22 . . . . 4757 1 6 no DBJ BAC29962 . "unnamed protein product [Mus musculus]" . . . . . 97.87 362 97.83 97.83 9.73e-22 . . . . 4757 1 7 no DBJ BAD92950 . "UV excision repair protein RAD23 homolog A variant [Homo sapiens]" . . . . . 97.87 379 97.83 97.83 1.22e-21 . . . . 4757 1 8 no DBJ BAF82597 . "unnamed protein product [Homo sapiens]" . . . . . 95.74 362 100.00 100.00 9.83e-22 . . . . 4757 1 9 no DBJ BAG56758 . "unnamed protein product [Homo sapiens]" . . . . . 97.87 198 97.83 97.83 1.26e-21 . . . . 4757 1 10 no EMBL CAA63145 . "MHR23A [Mus musculus]" . . . . . 97.87 363 97.83 97.83 9.97e-22 . . . . 4757 1 11 no EMBL CDQ99199 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 74.47 433 97.14 97.14 7.85e-13 . . . . 4757 1 12 no GB AAB51177 . "human RAD23A homolog [Homo sapiens]" . . . . . 95.74 363 100.00 100.00 9.30e-22 . . . . 4757 1 13 no GB AAH14026 . "RAD23 homolog A (S. cerevisiae) [Homo sapiens]" . . . . . 95.74 363 100.00 100.00 9.30e-22 . . . . 4757 1 14 no GB AAH88364 . "RAD23 homolog A (S. cerevisiae) [Homo sapiens]" . . . . . 95.74 362 100.00 100.00 9.63e-22 . . . . 4757 1 15 no GB AAI33283 . "RAD23A protein [Bos taurus]" . . . . . 95.74 362 100.00 100.00 8.72e-22 . . . . 4757 1 16 no GB AAI38685 . "Rad23a protein [Mus musculus]" . . . . . 97.87 362 97.83 97.83 9.73e-22 . . . . 4757 1 17 no PRF 2206377A . "MHR23A gene" . . . . . 97.87 363 97.83 97.83 9.97e-22 . . . . 4757 1 18 no REF NP_001076083 . "UV excision repair protein RAD23 homolog A [Bos taurus]" . . . . . 95.74 362 100.00 100.00 8.72e-22 . . . . 4757 1 19 no REF NP_001257291 . "UV excision repair protein RAD23 homolog A isoform 2 [Homo sapiens]" . . . . . 95.74 362 100.00 100.00 9.63e-22 . . . . 4757 1 20 no REF NP_001284535 . "UV excision repair protein RAD23 homolog A isoform 1 [Mus musculus]" . . . . . 97.87 363 97.83 97.83 9.68e-22 . . . . 4757 1 21 no REF NP_005044 . "UV excision repair protein RAD23 homolog A isoform 1 [Homo sapiens]" . . . . . 95.74 363 100.00 100.00 9.30e-22 . . . . 4757 1 22 no REF NP_033036 . "UV excision repair protein RAD23 homolog A isoform 2 [Mus musculus]" . . . . . 97.87 362 97.83 97.83 9.73e-22 . . . . 4757 1 23 no SP A3KMV2 . "RecName: Full=UV excision repair protein RAD23 homolog A [Bos taurus]" . . . . . 95.74 362 100.00 100.00 8.72e-22 . . . . 4757 1 24 no SP P54725 . "RecName: Full=UV excision repair protein RAD23 homolog A; Short=HR23A; Short=hHR23A [Homo sapiens]" . . . . . 95.74 363 100.00 100.00 9.30e-22 . . . . 4757 1 25 no SP P54726 . "RecName: Full=UV excision repair protein RAD23 homolog A; Short=HR23A; Short=mHR23A [Mus musculus]" . . . . . 97.87 363 97.83 97.83 9.68e-22 . . . . 4757 1 26 no TPG DAA28035 . "TPA: UV excision repair protein RAD23 homolog A [Bos taurus]" . . . . . 95.74 362 100.00 100.00 8.72e-22 . . . . 4757 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Ubiquitin associated domain' common 4757 1 UBA abbreviation 4757 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 . GLY . 4757 1 2 . SER . 4757 1 3 . GLN . 4757 1 4 . GLU . 4757 1 5 . LYS . 4757 1 6 . GLU . 4757 1 7 . ALA . 4757 1 8 . ILE . 4757 1 9 . GLU . 4757 1 10 . ARG . 4757 1 11 . LEU . 4757 1 12 . LYS . 4757 1 13 . ALA . 4757 1 14 . LEU . 4757 1 15 . GLY . 4757 1 16 . PHE . 4757 1 17 . PRO . 4757 1 18 . GLU . 4757 1 19 . SER . 4757 1 20 . LEU . 4757 1 21 . VAL . 4757 1 22 . ILE . 4757 1 23 . GLN . 4757 1 24 . ALA . 4757 1 25 . TYR . 4757 1 26 . PHE . 4757 1 27 . ALA . 4757 1 28 . CYS . 4757 1 29 . GLU . 4757 1 30 . LYS . 4757 1 31 . ASN . 4757 1 32 . GLU . 4757 1 33 . ASN . 4757 1 34 . LEU . 4757 1 35 . ALA . 4757 1 36 . ALA . 4757 1 37 . ASN . 4757 1 38 . PHE . 4757 1 39 . LEU . 4757 1 40 . LEU . 4757 1 41 . SER . 4757 1 42 . GLN . 4757 1 43 . ASN . 4757 1 44 . PHE . 4757 1 45 . ASP . 4757 1 46 . ASP . 4757 1 47 . GLU . 4757 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4757 1 . SER 2 2 4757 1 . GLN 3 3 4757 1 . GLU 4 4 4757 1 . LYS 5 5 4757 1 . GLU 6 6 4757 1 . ALA 7 7 4757 1 . ILE 8 8 4757 1 . GLU 9 9 4757 1 . ARG 10 10 4757 1 . LEU 11 11 4757 1 . LYS 12 12 4757 1 . ALA 13 13 4757 1 . LEU 14 14 4757 1 . GLY 15 15 4757 1 . PHE 16 16 4757 1 . PRO 17 17 4757 1 . GLU 18 18 4757 1 . SER 19 19 4757 1 . LEU 20 20 4757 1 . VAL 21 21 4757 1 . ILE 22 22 4757 1 . GLN 23 23 4757 1 . ALA 24 24 4757 1 . TYR 25 25 4757 1 . PHE 26 26 4757 1 . ALA 27 27 4757 1 . CYS 28 28 4757 1 . GLU 29 29 4757 1 . LYS 30 30 4757 1 . ASN 31 31 4757 1 . GLU 32 32 4757 1 . ASN 33 33 4757 1 . LEU 34 34 4757 1 . ALA 35 35 4757 1 . ALA 36 36 4757 1 . ASN 37 37 4757 1 . PHE 38 38 4757 1 . LEU 39 39 4757 1 . LEU 40 40 4757 1 . SER 41 41 4757 1 . GLN 42 42 4757 1 . ASN 43 43 4757 1 . PHE 44 44 4757 1 . ASP 45 45 4757 1 . ASP 46 46 4757 1 . GLU 47 47 4757 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4757 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $UBA . 9696 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4757 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4757 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $UBA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4757 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4757 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Ubiquitin associated domain' '[U-95% 13C; U-95% 15N]' . . 1 $UBA . . 2.5 . . mM . . . . 4757 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4757 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Ubiquitin associated domain' '[U-95% 15N]' . . 1 $UBA . . 2.5 . . mM . . . . 4757 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4757 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Ubiquitin associated domain' . . . 1 $UBA . . 2.5 . . mM . . . . 4757 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4757 _Sample_condition_list.ID 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 pH 6.5 0.1 n/a 4757 1 temperature 300 1 K 4757 1 'ionic strength' 0.2 0.01 M 4757 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4757 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details 'Bruker, Karlsruhe' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4757 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 4757 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.7.1 _Software.Details 'Bruker, Karlsruhe' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assignment, peak integration' 4757 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4757 _Software.ID 3 _Software.Name XEASY _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 4757 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $cit_1 4757 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4757 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4757 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 4757 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4757 _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 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 2 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 3 '3D 15N-1H-15N HSQC-NOE-HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 4 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 5 '3D CBCANH' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 6 '3D HBHA(CO)NH' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 7 '3D 1H-13C-1H HCCH-COSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 8 '3D 1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 9 '3D 1H-13C-1H NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 10 '2D NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 11 '2D DQF-COSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 12 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4757 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-1H-15N HSQC-NOE-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 1H-13C-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4757 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4757 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4757 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4757 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4757 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4757 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4757 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLN H H 1 8.86 0.01 . 1 . . . . . . . . 4757 1 2 . 1 1 3 3 GLN HA H 1 4.13 0.01 . 1 . . . . . . . . 4757 1 3 . 1 1 3 3 GLN HB2 H 1 2.11 0.01 . 1 . . . . . . . . 4757 1 4 . 1 1 3 3 GLN HB3 H 1 2.11 0.01 . 1 . . . . . . . . 4757 1 5 . 1 1 3 3 GLN HG2 H 1 2.44 0.01 . 1 . . . . . . . . 4757 1 6 . 1 1 3 3 GLN HG3 H 1 2.44 0.01 . 1 . . . . . . . . 4757 1 7 . 1 1 3 3 GLN CA C 13 58.65 0.1 . 1 . . . . . . . . 4757 1 8 . 1 1 3 3 GLN CB C 13 23.27 0.1 . 1 . . . . . . . . 4757 1 9 . 1 1 3 3 GLN CG C 13 33.60 0.1 . 1 . . . . . . . . 4757 1 10 . 1 1 3 3 GLN N N 15 123.17 0.1 . 1 . . . . . . . . 4757 1 11 . 1 1 4 4 GLU H H 1 8.47 0.01 . 1 . . . . . . . . 4757 1 12 . 1 1 4 4 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 4757 1 13 . 1 1 4 4 GLU HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4757 1 14 . 1 1 4 4 GLU HB3 H 1 1.96 0.01 . 1 . . . . . . . . 4757 1 15 . 1 1 4 4 GLU HG2 H 1 2.41 0.01 . 1 . . . . . . . . 4757 1 16 . 1 1 4 4 GLU HG3 H 1 2.41 0.01 . 1 . . . . . . . . 4757 1 17 . 1 1 4 4 GLU CA C 13 58.65 0.1 . 1 . . . . . . . . 4757 1 18 . 1 1 4 4 GLU CB C 13 29.37 0.1 . 1 . . . . . . . . 4757 1 19 . 1 1 4 4 GLU CG C 13 36.71 0.1 . 1 . . . . . . . . 4757 1 20 . 1 1 4 4 GLU N N 15 120.31 0.1 . 1 . . . . . . . . 4757 1 21 . 1 1 5 5 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 4757 1 22 . 1 1 5 5 LYS HA H 1 3.84 0.01 . 1 . . . . . . . . 4757 1 23 . 1 1 5 5 LYS HB2 H 1 1.83 0.01 . 1 . . . . . . . . 4757 1 24 . 1 1 5 5 LYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4757 1 25 . 1 1 5 5 LYS HG2 H 1 1.47 0.01 . 1 . . . . . . . . 4757 1 26 . 1 1 5 5 LYS HG3 H 1 1.37 0.01 . 1 . . . . . . . . 4757 1 27 . 1 1 5 5 LYS HD2 H 1 1.63 0.01 . 1 . . . . . . . . 4757 1 28 . 1 1 5 5 LYS HD3 H 1 1.63 0.01 . 1 . . . . . . . . 4757 1 29 . 1 1 5 5 LYS HE2 H 1 2.92 0.01 . 1 . . . . . . . . 4757 1 30 . 1 1 5 5 LYS HE3 H 1 2.92 0.01 . 1 . . . . . . . . 4757 1 31 . 1 1 5 5 LYS CA C 13 59.20 0.1 . 1 . . . . . . . . 4757 1 32 . 1 1 5 5 LYS CB C 13 32.10 0.1 . 1 . . . . . . . . 4757 1 33 . 1 1 5 5 LYS CG C 13 24.60 0.1 . 1 . . . . . . . . 4757 1 34 . 1 1 5 5 LYS CD C 13 28.63 0.1 . 1 . . . . . . . . 4757 1 35 . 1 1 5 5 LYS CE C 13 41.68 0.1 . 1 . . . . . . . . 4757 1 36 . 1 1 5 5 LYS N N 15 118.06 0.1 . 1 . . . . . . . . 4757 1 37 . 1 1 6 6 GLU H H 1 8.03 0.01 . 1 . . . . . . . . 4757 1 38 . 1 1 6 6 GLU HA H 1 3.90 0.01 . 1 . . . . . . . . 4757 1 39 . 1 1 6 6 GLU HB2 H 1 2.01 0.01 . 1 . . . . . . . . 4757 1 40 . 1 1 6 6 GLU HB3 H 1 2.01 0.01 . 1 . . . . . . . . 4757 1 41 . 1 1 6 6 GLU HG2 H 1 2.40 0.01 . 1 . . . . . . . . 4757 1 42 . 1 1 6 6 GLU HG3 H 1 2.23 0.01 . 1 . . . . . . . . 4757 1 43 . 1 1 6 6 GLU CA C 13 59.11 0.1 . 1 . . . . . . . . 4757 1 44 . 1 1 6 6 GLU CB C 13 29.00 0.1 . 1 . . . . . . . . 4757 1 45 . 1 1 6 6 GLU CG C 13 36.40 0.1 . 1 . . . . . . . . 4757 1 46 . 1 1 6 6 GLU N N 15 117.17 0.1 . 1 . . . . . . . . 4757 1 47 . 1 1 7 7 ALA H H 1 7.65 0.01 . 1 . . . . . . . . 4757 1 48 . 1 1 7 7 ALA HA H 1 3.87 0.01 . 1 . . . . . . . . 4757 1 49 . 1 1 7 7 ALA HB1 H 1 1.20 0.01 . 1 . . . . . . . . 4757 1 50 . 1 1 7 7 ALA HB2 H 1 1.20 0.01 . 1 . . . . . . . . 4757 1 51 . 1 1 7 7 ALA HB3 H 1 1.20 0.01 . 1 . . . . . . . . 4757 1 52 . 1 1 7 7 ALA CA C 13 55.27 0.1 . 1 . . . . . . . . 4757 1 53 . 1 1 7 7 ALA CB C 13 18.74 0.1 . 1 . . . . . . . . 4757 1 54 . 1 1 7 7 ALA N N 15 122.73 0.1 . 1 . . . . . . . . 4757 1 55 . 1 1 8 8 ILE H H 1 7.83 0.01 . 1 . . . . . . . . 4757 1 56 . 1 1 8 8 ILE HA H 1 3.18 0.01 . 1 . . . . . . . . 4757 1 57 . 1 1 8 8 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . 4757 1 58 . 1 1 8 8 ILE HG12 H 1 1.02 0.01 . 1 . . . . . . . . 4757 1 59 . 1 1 8 8 ILE HG13 H 1 0.58 0.01 . 1 . . . . . . . . 4757 1 60 . 1 1 8 8 ILE HG21 H 1 0.70 0.01 . 1 . . . . . . . . 4757 1 61 . 1 1 8 8 ILE HG22 H 1 0.70 0.01 . 1 . . . . . . . . 4757 1 62 . 1 1 8 8 ILE HG23 H 1 0.70 0.01 . 1 . . . . . . . . 4757 1 63 . 1 1 8 8 ILE HD11 H 1 0.49 0.01 . 1 . . . . . . . . 4757 1 64 . 1 1 8 8 ILE HD12 H 1 0.49 0.01 . 1 . . . . . . . . 4757 1 65 . 1 1 8 8 ILE HD13 H 1 0.49 0.01 . 1 . . . . . . . . 4757 1 66 . 1 1 8 8 ILE CA C 13 64.37 0.1 . 1 . . . . . . . . 4757 1 67 . 1 1 8 8 ILE CB C 13 37.02 0.1 . 1 . . . . . . . . 4757 1 68 . 1 1 8 8 ILE CG1 C 13 28.95 0.1 . 1 . . . . . . . . 4757 1 69 . 1 1 8 8 ILE CG2 C 13 16.52 0.1 . 1 . . . . . . . . 4757 1 70 . 1 1 8 8 ILE CD1 C 13 12.48 0.1 . 1 . . . . . . . . 4757 1 71 . 1 1 8 8 ILE N N 15 117.39 0.1 . 1 . . . . . . . . 4757 1 72 . 1 1 9 9 GLU H H 1 8.00 0.01 . 1 . . . . . . . . 4757 1 73 . 1 1 9 9 GLU HA H 1 3.95 0.01 . 1 . . . . . . . . 4757 1 74 . 1 1 9 9 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 4757 1 75 . 1 1 9 9 GLU HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4757 1 76 . 1 1 9 9 GLU HG2 H 1 2.34 0.01 . 1 . . . . . . . . 4757 1 77 . 1 1 9 9 GLU HG3 H 1 2.34 0.01 . 1 . . . . . . . . 4757 1 78 . 1 1 9 9 GLU CA C 13 59.34 0.1 . 1 . . . . . . . . 4757 1 79 . 1 1 9 9 GLU CB C 13 28.85 0.1 . 1 . . . . . . . . 4757 1 80 . 1 1 9 9 GLU CG C 13 35.78 0.1 . 1 . . . . . . . . 4757 1 81 . 1 1 9 9 GLU N N 15 117.68 0.1 . 1 . . . . . . . . 4757 1 82 . 1 1 10 10 ARG H H 1 7.68 0.01 . 1 . . . . . . . . 4757 1 83 . 1 1 10 10 ARG HA H 1 4.00 0.01 . 1 . . . . . . . . 4757 1 84 . 1 1 10 10 ARG HB2 H 1 2.17 0.01 . 1 . . . . . . . . 4757 1 85 . 1 1 10 10 ARG HB3 H 1 1.59 0.01 . 1 . . . . . . . . 4757 1 86 . 1 1 10 10 ARG HG2 H 1 1.80 0.01 . 1 . . . . . . . . 4757 1 87 . 1 1 10 10 ARG HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4757 1 88 . 1 1 10 10 ARG HD2 H 1 3.38 0.01 . 1 . . . . . . . . 4757 1 89 . 1 1 10 10 ARG HD3 H 1 2.98 0.01 . 1 . . . . . . . . 4757 1 90 . 1 1 10 10 ARG HE H 1 9.39 0.01 . 1 . . . . . . . . 4757 1 91 . 1 1 10 10 ARG CA C 13 60.63 0.1 . 1 . . . . . . . . 4757 1 92 . 1 1 10 10 ARG CB C 13 31.23 0.1 . 1 . . . . . . . . 4757 1 93 . 1 1 10 10 ARG CG C 13 29.88 0.1 . 1 . . . . . . . . 4757 1 94 . 1 1 10 10 ARG CD C 13 43.23 0.1 . 1 . . . . . . . . 4757 1 95 . 1 1 10 10 ARG N N 15 121.04 0.1 . 1 . . . . . . . . 4757 1 96 . 1 1 11 11 LEU H H 1 8.12 0.01 . 1 . . . . . . . . 4757 1 97 . 1 1 11 11 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 4757 1 98 . 1 1 11 11 LEU HB2 H 1 1.96 0.01 . 1 . . . . . . . . 4757 1 99 . 1 1 11 11 LEU HB3 H 1 1.09 0.01 . 1 . . . . . . . . 4757 1 100 . 1 1 11 11 LEU HG H 1 1.95 0.01 . 1 . . . . . . . . 4757 1 101 . 1 1 11 11 LEU HD11 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 102 . 1 1 11 11 LEU HD12 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 103 . 1 1 11 11 LEU HD13 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 104 . 1 1 11 11 LEU HD21 H 1 0.67 0.01 . 1 . . . . . . . . 4757 1 105 . 1 1 11 11 LEU HD22 H 1 0.67 0.01 . 1 . . . . . . . . 4757 1 106 . 1 1 11 11 LEU HD23 H 1 0.67 0.01 . 1 . . . . . . . . 4757 1 107 . 1 1 11 11 LEU CA C 13 57.58 0.1 . 1 . . . . . . . . 4757 1 108 . 1 1 11 11 LEU CB C 13 43.18 0.1 . 1 . . . . . . . . 4757 1 109 . 1 1 11 11 LEU CG C 13 26.77 0.1 . 1 . . . . . . . . 4757 1 110 . 1 1 11 11 LEU CD1 C 13 23.24 0.1 . 1 . . . . . . . . 4757 1 111 . 1 1 11 11 LEU CD2 C 13 26.77 0.1 . 1 . . . . . . . . 4757 1 112 . 1 1 11 11 LEU N N 15 120.56 0.1 . 1 . . . . . . . . 4757 1 113 . 1 1 12 12 LYS H H 1 8.57 0.01 . 1 . . . . . . . . 4757 1 114 . 1 1 12 12 LYS HA H 1 4.26 0.01 . 1 . . . . . . . . 4757 1 115 . 1 1 12 12 LYS HB2 H 1 1.97 0.01 . 1 . . . . . . . . 4757 1 116 . 1 1 12 12 LYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4757 1 117 . 1 1 12 12 LYS HG2 H 1 1.64 0.01 . 1 . . . . . . . . 4757 1 118 . 1 1 12 12 LYS HG3 H 1 1.39 0.01 . 1 . . . . . . . . 4757 1 119 . 1 1 12 12 LYS HD2 H 1 1.83 0.01 . 1 . . . . . . . . 4757 1 120 . 1 1 12 12 LYS HD3 H 1 1.46 0.01 . 1 . . . . . . . . 4757 1 121 . 1 1 12 12 LYS HE2 H 1 2.92 0.01 . 1 . . . . . . . . 4757 1 122 . 1 1 12 12 LYS HE3 H 1 2.92 0.01 . 1 . . . . . . . . 4757 1 123 . 1 1 12 12 LYS CA C 13 59.41 0.1 . 1 . . . . . . . . 4757 1 124 . 1 1 12 12 LYS CB C 13 32.52 0.1 . 1 . . . . . . . . 4757 1 125 . 1 1 12 12 LYS CG C 13 24.59 0.1 . 1 . . . . . . . . 4757 1 126 . 1 1 12 12 LYS CD C 13 28.95 0.1 . 1 . . . . . . . . 4757 1 127 . 1 1 12 12 LYS CE C 13 41.68 0.1 . 1 . . . . . . . . 4757 1 128 . 1 1 12 12 LYS N N 15 119.05 0.1 . 1 . . . . . . . . 4757 1 129 . 1 1 13 13 ALA H H 1 7.71 0.01 . 1 . . . . . . . . 4757 1 130 . 1 1 13 13 ALA HA H 1 4.21 0.01 . 1 . . . . . . . . 4757 1 131 . 1 1 13 13 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 4757 1 132 . 1 1 13 13 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 4757 1 133 . 1 1 13 13 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4757 1 134 . 1 1 13 13 ALA CA C 13 53.77 0.1 . 1 . . . . . . . . 4757 1 135 . 1 1 13 13 ALA CB C 13 17.58 0.1 . 1 . . . . . . . . 4757 1 136 . 1 1 13 13 ALA N N 15 121.11 0.1 . 1 . . . . . . . . 4757 1 137 . 1 1 14 14 LEU H H 1 7.52 0.01 . 1 . . . . . . . . 4757 1 138 . 1 1 14 14 LEU HA H 1 4.22 0.01 . 1 . . . . . . . . 4757 1 139 . 1 1 14 14 LEU HB2 H 1 2.39 0.01 . 1 . . . . . . . . 4757 1 140 . 1 1 14 14 LEU HB3 H 1 1.72 0.01 . 1 . . . . . . . . 4757 1 141 . 1 1 14 14 LEU HG H 1 2.06 0.01 . 1 . . . . . . . . 4757 1 142 . 1 1 14 14 LEU HD11 H 1 1.09 0.01 . 1 . . . . . . . . 4757 1 143 . 1 1 14 14 LEU HD12 H 1 1.09 0.01 . 1 . . . . . . . . 4757 1 144 . 1 1 14 14 LEU HD13 H 1 1.09 0.01 . 1 . . . . . . . . 4757 1 145 . 1 1 14 14 LEU HD21 H 1 0.93 0.01 . 1 . . . . . . . . 4757 1 146 . 1 1 14 14 LEU HD22 H 1 0.93 0.01 . 1 . . . . . . . . 4757 1 147 . 1 1 14 14 LEU HD23 H 1 0.93 0.01 . 1 . . . . . . . . 4757 1 148 . 1 1 14 14 LEU CA C 13 55.95 0.1 . 1 . . . . . . . . 4757 1 149 . 1 1 14 14 LEU CB C 13 41.89 0.1 . 1 . . . . . . . . 4757 1 150 . 1 1 14 14 LEU CG C 13 26.46 0.1 . 1 . . . . . . . . 4757 1 151 . 1 1 14 14 LEU CD1 C 13 25.22 0.1 . 1 . . . . . . . . 4757 1 152 . 1 1 14 14 LEU CD2 C 13 21.80 0.1 . 1 . . . . . . . . 4757 1 153 . 1 1 14 14 LEU N N 15 117.53 0.1 . 1 . . . . . . . . 4757 1 154 . 1 1 15 15 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 4757 1 155 . 1 1 15 15 GLY HA2 H 1 3.97 0.01 . 1 . . . . . . . . 4757 1 156 . 1 1 15 15 GLY HA3 H 1 3.56 0.01 . 1 . . . . . . . . 4757 1 157 . 1 1 15 15 GLY CA C 13 44.87 0.1 . 1 . . . . . . . . 4757 1 158 . 1 1 15 15 GLY N N 15 105.14 0.1 . 1 . . . . . . . . 4757 1 159 . 1 1 16 16 PHE H H 1 7.16 0.01 . 1 . . . . . . . . 4757 1 160 . 1 1 16 16 PHE HA H 1 4.93 0.01 . 1 . . . . . . . . 4757 1 161 . 1 1 16 16 PHE HB2 H 1 2.91 0.01 . 1 . . . . . . . . 4757 1 162 . 1 1 16 16 PHE HB3 H 1 2.40 0.01 . 1 . . . . . . . . 4757 1 163 . 1 1 16 16 PHE HD1 H 1 7.08 0.01 . 1 . . . . . . . . 4757 1 164 . 1 1 16 16 PHE HD2 H 1 7.08 0.01 . 1 . . . . . . . . 4757 1 165 . 1 1 16 16 PHE HE1 H 1 7.02 0.01 . 1 . . . . . . . . 4757 1 166 . 1 1 16 16 PHE HE2 H 1 7.02 0.01 . 1 . . . . . . . . 4757 1 167 . 1 1 16 16 PHE CA C 13 55.66 0.1 . 1 . . . . . . . . 4757 1 168 . 1 1 16 16 PHE CB C 13 41.68 0.1 . 1 . . . . . . . . 4757 1 169 . 1 1 16 16 PHE N N 15 117.94 0.1 . 1 . . . . . . . . 4757 1 170 . 1 1 17 17 PRO HA H 1 4.42 0.01 . 1 . . . . . . . . 4757 1 171 . 1 1 17 17 PRO HB2 H 1 2.38 0.01 . 1 . . . . . . . . 4757 1 172 . 1 1 17 17 PRO HB3 H 1 1.94 0.01 . 1 . . . . . . . . 4757 1 173 . 1 1 17 17 PRO HG2 H 1 2.04 0.01 . 1 . . . . . . . . 4757 1 174 . 1 1 17 17 PRO HG3 H 1 2.04 0.01 . 1 . . . . . . . . 4757 1 175 . 1 1 17 17 PRO HD2 H 1 3.93 0.01 . 1 . . . . . . . . 4757 1 176 . 1 1 17 17 PRO HD3 H 1 3.62 0.01 . 1 . . . . . . . . 4757 1 177 . 1 1 17 17 PRO CA C 13 62.06 0.1 . 1 . . . . . . . . 4757 1 178 . 1 1 17 17 PRO CB C 13 32.38 0.1 . 1 . . . . . . . . 4757 1 179 . 1 1 17 17 PRO CG C 13 27.39 0.1 . 1 . . . . . . . . 4757 1 180 . 1 1 17 17 PRO CD C 13 50.69 0.1 . 1 . . . . . . . . 4757 1 181 . 1 1 18 18 GLU H H 1 9.04 0.01 . 1 . . . . . . . . 4757 1 182 . 1 1 18 18 GLU HA H 1 3.59 0.01 . 1 . . . . . . . . 4757 1 183 . 1 1 18 18 GLU HB2 H 1 2.05 0.01 . 1 . . . . . . . . 4757 1 184 . 1 1 18 18 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . 4757 1 185 . 1 1 18 18 GLU HG2 H 1 2.20 0.01 . 1 . . . . . . . . 4757 1 186 . 1 1 18 18 GLU HG3 H 1 1.93 0.01 . 1 . . . . . . . . 4757 1 187 . 1 1 18 18 GLU CA C 13 60.90 0.1 . 1 . . . . . . . . 4757 1 188 . 1 1 18 18 GLU CB C 13 30.41 0.1 . 1 . . . . . . . . 4757 1 189 . 1 1 18 18 GLU CG C 13 37.02 0.1 . 1 . . . . . . . . 4757 1 190 . 1 1 18 18 GLU N N 15 123.45 0.1 . 1 . . . . . . . . 4757 1 191 . 1 1 19 19 SER H H 1 8.83 0.01 . 1 . . . . . . . . 4757 1 192 . 1 1 19 19 SER HA H 1 4.02 0.01 . 1 . . . . . . . . 4757 1 193 . 1 1 19 19 SER HB2 H 1 3.87 0.01 . 1 . . . . . . . . 4757 1 194 . 1 1 19 19 SER HB3 H 1 3.87 0.01 . 1 . . . . . . . . 4757 1 195 . 1 1 19 19 SER CA C 13 61.51 0.1 . 1 . . . . . . . . 4757 1 196 . 1 1 19 19 SER CB C 13 61.51 0.1 . 1 . . . . . . . . 4757 1 197 . 1 1 19 19 SER N N 15 111.61 0.1 . 1 . . . . . . . . 4757 1 198 . 1 1 20 20 LEU H H 1 6.82 0.01 . 1 . . . . . . . . 4757 1 199 . 1 1 20 20 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 4757 1 200 . 1 1 20 20 LEU HB2 H 1 1.63 0.01 . 1 . . . . . . . . 4757 1 201 . 1 1 20 20 LEU HB3 H 1 1.59 0.01 . 1 . . . . . . . . 4757 1 202 . 1 1 20 20 LEU HG H 1 1.55 0.01 . 1 . . . . . . . . 4757 1 203 . 1 1 20 20 LEU HD11 H 1 0.85 0.01 . 1 . . . . . . . . 4757 1 204 . 1 1 20 20 LEU HD12 H 1 0.85 0.01 . 1 . . . . . . . . 4757 1 205 . 1 1 20 20 LEU HD13 H 1 0.85 0.01 . 1 . . . . . . . . 4757 1 206 . 1 1 20 20 LEU HD21 H 1 0.81 0.01 . 1 . . . . . . . . 4757 1 207 . 1 1 20 20 LEU HD22 H 1 0.81 0.01 . 1 . . . . . . . . 4757 1 208 . 1 1 20 20 LEU HD23 H 1 0.81 0.01 . 1 . . . . . . . . 4757 1 209 . 1 1 20 20 LEU CA C 13 56.90 0.1 . 1 . . . . . . . . 4757 1 210 . 1 1 20 20 LEU CB C 13 42.43 0.1 . 1 . . . . . . . . 4757 1 211 . 1 1 20 20 LEU CG C 13 26.77 0.1 . 1 . . . . . . . . 4757 1 212 . 1 1 20 20 LEU CD1 C 13 23.87 0.1 . 1 . . . . . . . . 4757 1 213 . 1 1 20 20 LEU CD2 C 13 24.18 0.1 . 1 . . . . . . . . 4757 1 214 . 1 1 20 20 LEU N N 15 122.49 0.1 . 1 . . . . . . . . 4757 1 215 . 1 1 21 21 VAL H H 1 8.00 0.01 . 1 . . . . . . . . 4757 1 216 . 1 1 21 21 VAL HA H 1 3.47 0.01 . 1 . . . . . . . . 4757 1 217 . 1 1 21 21 VAL HB H 1 2.17 0.01 . 1 . . . . . . . . 4757 1 218 . 1 1 21 21 VAL HG11 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 219 . 1 1 21 21 VAL HG12 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 220 . 1 1 21 21 VAL HG13 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 221 . 1 1 21 21 VAL HG21 H 1 0.88 0.01 . 1 . . . . . . . . 4757 1 222 . 1 1 21 21 VAL HG22 H 1 0.88 0.01 . 1 . . . . . . . . 4757 1 223 . 1 1 21 21 VAL HG23 H 1 0.88 0.01 . 1 . . . . . . . . 4757 1 224 . 1 1 21 21 VAL CA C 13 67.01 0.1 . 1 . . . . . . . . 4757 1 225 . 1 1 21 21 VAL CB C 13 30.96 0.1 . 1 . . . . . . . . 4757 1 226 . 1 1 21 21 VAL CG1 C 13 23.66 0.1 . 1 . . . . . . . . 4757 1 227 . 1 1 21 21 VAL CG2 C 13 23.35 0.1 . 1 . . . . . . . . 4757 1 228 . 1 1 21 21 VAL N N 15 119.60 0.1 . 1 . . . . . . . . 4757 1 229 . 1 1 22 22 ILE H H 1 8.55 0.01 . 1 . . . . . . . . 4757 1 230 . 1 1 22 22 ILE HA H 1 3.51 0.01 . 1 . . . . . . . . 4757 1 231 . 1 1 22 22 ILE HB H 1 1.81 0.01 . 1 . . . . . . . . 4757 1 232 . 1 1 22 22 ILE HG12 H 1 1.74 0.01 . 1 . . . . . . . . 4757 1 233 . 1 1 22 22 ILE HG13 H 1 1.09 0.01 . 1 . . . . . . . . 4757 1 234 . 1 1 22 22 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4757 1 235 . 1 1 22 22 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4757 1 236 . 1 1 22 22 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4757 1 237 . 1 1 22 22 ILE HD11 H 1 0.85 0.01 . 1 . . . . . . . . 4757 1 238 . 1 1 22 22 ILE HD12 H 1 0.85 0.01 . 1 . . . . . . . . 4757 1 239 . 1 1 22 22 ILE HD13 H 1 0.85 0.01 . 1 . . . . . . . . 4757 1 240 . 1 1 22 22 ILE CA C 13 65.86 0.1 . 1 . . . . . . . . 4757 1 241 . 1 1 22 22 ILE CB C 13 38.02 0.1 . 1 . . . . . . . . 4757 1 242 . 1 1 22 22 ILE CG1 C 13 28.57 0.1 . 1 . . . . . . . . 4757 1 243 . 1 1 22 22 ILE CG2 C 13 17.14 0.1 . 1 . . . . . . . . 4757 1 244 . 1 1 22 22 ILE CD1 C 13 13.41 0.1 . 1 . . . . . . . . 4757 1 245 . 1 1 22 22 ILE N N 15 119.05 0.1 . 1 . . . . . . . . 4757 1 246 . 1 1 23 23 GLN H H 1 7.27 0.01 . 1 . . . . . . . . 4757 1 247 . 1 1 23 23 GLN HA H 1 4.04 0.01 . 1 . . . . . . . . 4757 1 248 . 1 1 23 23 GLN HB2 H 1 2.18 0.01 . 1 . . . . . . . . 4757 1 249 . 1 1 23 23 GLN HB3 H 1 2.18 0.01 . 1 . . . . . . . . 4757 1 250 . 1 1 23 23 GLN HG2 H 1 2.29 0.01 . 1 . . . . . . . . 4757 1 251 . 1 1 23 23 GLN HG3 H 1 2.50 0.01 . 1 . . . . . . . . 4757 1 252 . 1 1 23 23 GLN CA C 13 59.00 0.1 . 1 . . . . . . . . 4757 1 253 . 1 1 23 23 GLN CB C 13 28.63 0.1 . 1 . . . . . . . . 4757 1 254 . 1 1 23 23 GLN CG C 13 33.60 0.1 . 1 . . . . . . . . 4757 1 255 . 1 1 23 23 GLN N N 15 117.26 0.1 . 1 . . . . . . . . 4757 1 256 . 1 1 24 24 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 4757 1 257 . 1 1 24 24 ALA HA H 1 3.70 0.01 . 1 . . . . . . . . 4757 1 258 . 1 1 24 24 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4757 1 259 . 1 1 24 24 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4757 1 260 . 1 1 24 24 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4757 1 261 . 1 1 24 24 ALA CA C 13 54.79 0.1 . 1 . . . . . . . . 4757 1 262 . 1 1 24 24 ALA CB C 13 19.28 0.1 . 1 . . . . . . . . 4757 1 263 . 1 1 24 24 ALA N N 15 121.28 0.1 . 1 . . . . . . . . 4757 1 264 . 1 1 25 25 TYR H H 1 8.99 0.01 . 1 . . . . . . . . 4757 1 265 . 1 1 25 25 TYR HA H 1 3.67 0.01 . 1 . . . . . . . . 4757 1 266 . 1 1 25 25 TYR HB2 H 1 2.69 0.01 . 1 . . . . . . . . 4757 1 267 . 1 1 25 25 TYR HB3 H 1 2.69 0.01 . 1 . . . . . . . . 4757 1 268 . 1 1 25 25 TYR HD1 H 1 6.14 0.01 . 1 . . . . . . . . 4757 1 269 . 1 1 25 25 TYR HD2 H 1 6.14 0.01 . 1 . . . . . . . . 4757 1 270 . 1 1 25 25 TYR HE1 H 1 6.24 0.01 . 1 . . . . . . . . 4757 1 271 . 1 1 25 25 TYR HE2 H 1 6.24 0.01 . 1 . . . . . . . . 4757 1 272 . 1 1 25 25 TYR CA C 13 61.29 0.1 . 1 . . . . . . . . 4757 1 273 . 1 1 25 25 TYR CB C 13 38.70 0.1 . 1 . . . . . . . . 4757 1 274 . 1 1 25 25 TYR N N 15 118.63 0.1 . 1 . . . . . . . . 4757 1 275 . 1 1 26 26 PHE H H 1 8.05 0.01 . 1 . . . . . . . . 4757 1 276 . 1 1 26 26 PHE HA H 1 3.98 0.01 . 1 . . . . . . . . 4757 1 277 . 1 1 26 26 PHE HB2 H 1 3.10 0.01 . 1 . . . . . . . . 4757 1 278 . 1 1 26 26 PHE HB3 H 1 2.98 0.01 . 1 . . . . . . . . 4757 1 279 . 1 1 26 26 PHE HD1 H 1 7.49 0.01 . 3 . . . . . . . . 4757 1 280 . 1 1 26 26 PHE HD2 H 1 7.38 0.01 . 3 . . . . . . . . 4757 1 281 . 1 1 26 26 PHE CA C 13 61.31 0.1 . 1 . . . . . . . . 4757 1 282 . 1 1 26 26 PHE CB C 13 37.82 0.1 . 1 . . . . . . . . 4757 1 283 . 1 1 26 26 PHE N N 15 114.78 0.1 . 1 . . . . . . . . 4757 1 284 . 1 1 27 27 ALA H H 1 8.27 0.01 . 1 . . . . . . . . 4757 1 285 . 1 1 27 27 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4757 1 286 . 1 1 27 27 ALA HB1 H 1 1.32 0.01 . 1 . . . . . . . . 4757 1 287 . 1 1 27 27 ALA HB2 H 1 1.32 0.01 . 1 . . . . . . . . 4757 1 288 . 1 1 27 27 ALA HB3 H 1 1.32 0.01 . 1 . . . . . . . . 4757 1 289 . 1 1 27 27 ALA CA C 13 54.72 0.1 . 1 . . . . . . . . 4757 1 290 . 1 1 27 27 ALA CB C 13 18.26 0.1 . 1 . . . . . . . . 4757 1 291 . 1 1 27 27 ALA N N 15 124.00 0.1 . 1 . . . . . . . . 4757 1 292 . 1 1 28 28 CYS H H 1 7.34 0.01 . 1 . . . . . . . . 4757 1 293 . 1 1 28 28 CYS HA H 1 4.43 0.01 . 1 . . . . . . . . 4757 1 294 . 1 1 28 28 CYS HB2 H 1 3.00 0.01 . 1 . . . . . . . . 4757 1 295 . 1 1 28 28 CYS HB3 H 1 2.59 0.01 . 1 . . . . . . . . 4757 1 296 . 1 1 28 28 CYS CA C 13 58.45 0.1 . 1 . . . . . . . . 4757 1 297 . 1 1 28 28 CYS CB C 13 26.99 0.1 . 1 . . . . . . . . 4757 1 298 . 1 1 28 28 CYS N N 15 114.23 0.1 . 1 . . . . . . . . 4757 1 299 . 1 1 29 29 GLU H H 1 7.62 0.01 . 1 . . . . . . . . 4757 1 300 . 1 1 29 29 GLU HA H 1 3.68 0.01 . 1 . . . . . . . . 4757 1 301 . 1 1 29 29 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 4757 1 302 . 1 1 29 29 GLU HB3 H 1 1.93 0.01 . 1 . . . . . . . . 4757 1 303 . 1 1 29 29 GLU CA C 13 56.76 0.1 . 1 . . . . . . . . 4757 1 304 . 1 1 29 29 GLU CB C 13 26.48 0.1 . 1 . . . . . . . . 4757 1 305 . 1 1 29 29 GLU N N 15 114.33 0.1 . 1 . . . . . . . . 4757 1 306 . 1 1 30 30 LYS H H 1 7.94 0.01 . 1 . . . . . . . . 4757 1 307 . 1 1 30 30 LYS HA H 1 1.56 0.01 . 1 . . . . . . . . 4757 1 308 . 1 1 30 30 LYS HB2 H 1 1.75 0.01 . 1 . . . . . . . . 4757 1 309 . 1 1 30 30 LYS HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4757 1 310 . 1 1 30 30 LYS HG2 H 1 0.87 0.01 . 1 . . . . . . . . 4757 1 311 . 1 1 30 30 LYS HG3 H 1 0.29 0.01 . 1 . . . . . . . . 4757 1 312 . 1 1 30 30 LYS HD2 H 1 1.60 0.01 . 1 . . . . . . . . 4757 1 313 . 1 1 30 30 LYS HD3 H 1 1.55 0.01 . 1 . . . . . . . . 4757 1 314 . 1 1 30 30 LYS HE2 H 1 2.77 0.01 . 1 . . . . . . . . 4757 1 315 . 1 1 30 30 LYS HE3 H 1 2.77 0.01 . 1 . . . . . . . . 4757 1 316 . 1 1 30 30 LYS CA C 13 56.69 0.1 . 1 . . . . . . . . 4757 1 317 . 1 1 30 30 LYS CB C 13 27.70 0.1 . 1 . . . . . . . . 4757 1 318 . 1 1 30 30 LYS CG C 13 24.91 0.1 . 1 . . . . . . . . 4757 1 319 . 1 1 30 30 LYS CD C 13 29.57 0.1 . 1 . . . . . . . . 4757 1 320 . 1 1 30 30 LYS CE C 13 41.68 0.1 . 1 . . . . . . . . 4757 1 321 . 1 1 30 30 LYS N N 15 109.41 0.1 . 1 . . . . . . . . 4757 1 322 . 1 1 31 31 ASN H H 1 6.92 0.01 . 1 . . . . . . . . 4757 1 323 . 1 1 31 31 ASN HA H 1 4.75 0.01 . 1 . . . . . . . . 4757 1 324 . 1 1 31 31 ASN HB2 H 1 3.13 0.01 . 1 . . . . . . . . 4757 1 325 . 1 1 31 31 ASN HB3 H 1 2.57 0.01 . 1 . . . . . . . . 4757 1 326 . 1 1 31 31 ASN CA C 13 51.74 0.1 . 1 . . . . . . . . 4757 1 327 . 1 1 31 31 ASN CB C 13 39.11 0.1 . 1 . . . . . . . . 4757 1 328 . 1 1 31 31 ASN N N 15 116.98 0.1 . 1 . . . . . . . . 4757 1 329 . 1 1 32 32 GLU H H 1 9.00 0.01 . 1 . . . . . . . . 4757 1 330 . 1 1 32 32 GLU HA H 1 3.80 0.01 . 1 . . . . . . . . 4757 1 331 . 1 1 32 32 GLU HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4757 1 332 . 1 1 32 32 GLU HB3 H 1 2.02 0.01 . 1 . . . . . . . . 4757 1 333 . 1 1 32 32 GLU HG2 H 1 2.16 0.01 . 1 . . . . . . . . 4757 1 334 . 1 1 32 32 GLU HG3 H 1 2.16 0.01 . 1 . . . . . . . . 4757 1 335 . 1 1 32 32 GLU CA C 13 60.43 0.1 . 1 . . . . . . . . 4757 1 336 . 1 1 32 32 GLU CB C 13 30.62 0.1 . 1 . . . . . . . . 4757 1 337 . 1 1 32 32 GLU CG C 13 35.16 0.1 . 1 . . . . . . . . 4757 1 338 . 1 1 32 32 GLU N N 15 127.30 0.1 . 1 . . . . . . . . 4757 1 339 . 1 1 33 33 ASN H H 1 8.28 0.01 . 1 . . . . . . . . 4757 1 340 . 1 1 33 33 ASN HA H 1 4.49 0.01 . 1 . . . . . . . . 4757 1 341 . 1 1 33 33 ASN HB2 H 1 2.84 0.01 . 1 . . . . . . . . 4757 1 342 . 1 1 33 33 ASN HB3 H 1 2.84 0.01 . 1 . . . . . . . . 4757 1 343 . 1 1 33 33 ASN CA C 13 56.35 0.1 . 1 . . . . . . . . 4757 1 344 . 1 1 33 33 ASN CB C 13 38.22 0.1 . 1 . . . . . . . . 4757 1 345 . 1 1 33 33 ASN N N 15 117.12 0.1 . 1 . . . . . . . . 4757 1 346 . 1 1 34 34 LEU H H 1 7.88 0.01 . 1 . . . . . . . . 4757 1 347 . 1 1 34 34 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 4757 1 348 . 1 1 34 34 LEU HB2 H 1 1.70 0.01 . 1 . . . . . . . . 4757 1 349 . 1 1 34 34 LEU HB3 H 1 1.58 0.01 . 1 . . . . . . . . 4757 1 350 . 1 1 34 34 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 4757 1 351 . 1 1 34 34 LEU HD11 H 1 0.86 0.01 . 1 . . . . . . . . 4757 1 352 . 1 1 34 34 LEU HD12 H 1 0.86 0.01 . 1 . . . . . . . . 4757 1 353 . 1 1 34 34 LEU HD13 H 1 0.86 0.01 . 1 . . . . . . . . 4757 1 354 . 1 1 34 34 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . 4757 1 355 . 1 1 34 34 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . 4757 1 356 . 1 1 34 34 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . 4757 1 357 . 1 1 34 34 LEU CA C 13 57.37 0.1 . 1 . . . . . . . . 4757 1 358 . 1 1 34 34 LEU CB C 13 41.41 0.1 . 1 . . . . . . . . 4757 1 359 . 1 1 34 34 LEU CG C 13 26.46 0.1 . 1 . . . . . . . . 4757 1 360 . 1 1 34 34 LEU CD1 C 13 24.87 0.1 . 1 . . . . . . . . 4757 1 361 . 1 1 34 34 LEU CD2 C 13 22.62 0.1 . 1 . . . . . . . . 4757 1 362 . 1 1 34 34 LEU N N 15 120.70 0.1 . 1 . . . . . . . . 4757 1 363 . 1 1 35 35 ALA H H 1 8.59 0.01 . 1 . . . . . . . . 4757 1 364 . 1 1 35 35 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 4757 1 365 . 1 1 35 35 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . 4757 1 366 . 1 1 35 35 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . 4757 1 367 . 1 1 35 35 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . 4757 1 368 . 1 1 35 35 ALA CA C 13 55.13 0.1 . 1 . . . . . . . . 4757 1 369 . 1 1 35 35 ALA CB C 13 17.78 0.1 . 1 . . . . . . . . 4757 1 370 . 1 1 35 35 ALA N N 15 122.90 0.1 . 1 . . . . . . . . 4757 1 371 . 1 1 36 36 ALA H H 1 8.38 0.01 . 1 . . . . . . . . 4757 1 372 . 1 1 36 36 ALA HA H 1 3.79 0.01 . 1 . . . . . . . . 4757 1 373 . 1 1 36 36 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4757 1 374 . 1 1 36 36 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4757 1 375 . 1 1 36 36 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4757 1 376 . 1 1 36 36 ALA CA C 13 55.67 0.1 . 1 . . . . . . . . 4757 1 377 . 1 1 36 36 ALA CB C 13 17.65 0.1 . 1 . . . . . . . . 4757 1 378 . 1 1 36 36 ALA N N 15 120.56 0.1 . 1 . . . . . . . . 4757 1 379 . 1 1 37 37 ASN H H 1 7.59 0.01 . 1 . . . . . . . . 4757 1 380 . 1 1 37 37 ASN HA H 1 4.34 0.01 . 1 . . . . . . . . 4757 1 381 . 1 1 37 37 ASN HB2 H 1 2.84 0.01 . 2 . . . . . . . . 4757 1 382 . 1 1 37 37 ASN HB3 H 1 2.82 0.01 . 2 . . . . . . . . 4757 1 383 . 1 1 37 37 ASN CA C 13 56.22 0.1 . 1 . . . . . . . . 4757 1 384 . 1 1 37 37 ASN CB C 13 38.36 0.1 . 1 . . . . . . . . 4757 1 385 . 1 1 37 37 ASN N N 15 114.92 0.1 . 1 . . . . . . . . 4757 1 386 . 1 1 38 38 PHE H H 1 8.38 0.01 . 1 . . . . . . . . 4757 1 387 . 1 1 38 38 PHE HA H 1 4.09 0.01 . 1 . . . . . . . . 4757 1 388 . 1 1 38 38 PHE HB2 H 1 3.26 0.01 . 1 . . . . . . . . 4757 1 389 . 1 1 38 38 PHE HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4757 1 390 . 1 1 38 38 PHE HD1 H 1 6.98 0.01 . 1 . . . . . . . . 4757 1 391 . 1 1 38 38 PHE HD2 H 1 6.98 0.01 . 1 . . . . . . . . 4757 1 392 . 1 1 38 38 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . 4757 1 393 . 1 1 38 38 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . 4757 1 394 . 1 1 38 38 PHE CA C 13 60.97 0.1 . 1 . . . . . . . . 4757 1 395 . 1 1 38 38 PHE CB C 13 39.31 0.1 . 1 . . . . . . . . 4757 1 396 . 1 1 38 38 PHE N N 15 122.35 0.1 . 1 . . . . . . . . 4757 1 397 . 1 1 39 39 LEU H H 1 8.35 0.01 . 1 . . . . . . . . 4757 1 398 . 1 1 39 39 LEU HA H 1 3.49 0.01 . 1 . . . . . . . . 4757 1 399 . 1 1 39 39 LEU HB2 H 1 1.40 0.01 . 1 . . . . . . . . 4757 1 400 . 1 1 39 39 LEU HB3 H 1 -0.06 0.01 . 1 . . . . . . . . 4757 1 401 . 1 1 39 39 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 4757 1 402 . 1 1 39 39 LEU HD11 H 1 0.55 0.01 . 1 . . . . . . . . 4757 1 403 . 1 1 39 39 LEU HD12 H 1 0.55 0.01 . 1 . . . . . . . . 4757 1 404 . 1 1 39 39 LEU HD13 H 1 0.55 0.01 . 1 . . . . . . . . 4757 1 405 . 1 1 39 39 LEU HD21 H 1 0.38 0.01 . 1 . . . . . . . . 4757 1 406 . 1 1 39 39 LEU HD22 H 1 0.38 0.01 . 1 . . . . . . . . 4757 1 407 . 1 1 39 39 LEU HD23 H 1 0.38 0.01 . 1 . . . . . . . . 4757 1 408 . 1 1 39 39 LEU CA C 13 57.64 0.1 . 1 . . . . . . . . 4757 1 409 . 1 1 39 39 LEU CB C 13 40.33 0.1 . 1 . . . . . . . . 4757 1 410 . 1 1 39 39 LEU CG C 13 26.46 0.1 . 1 . . . . . . . . 4757 1 411 . 1 1 39 39 LEU CD1 C 13 26.77 0.1 . 1 . . . . . . . . 4757 1 412 . 1 1 39 39 LEU CD2 C 13 22.11 0.1 . 1 . . . . . . . . 4757 1 413 . 1 1 39 39 LEU N N 15 121.25 0.1 . 1 . . . . . . . . 4757 1 414 . 1 1 40 40 LEU H H 1 8.10 0.01 . 1 . . . . . . . . 4757 1 415 . 1 1 40 40 LEU HA H 1 4.22 0.01 . 1 . . . . . . . . 4757 1 416 . 1 1 40 40 LEU HB2 H 1 1.61 0.01 . 1 . . . . . . . . 4757 1 417 . 1 1 40 40 LEU HB3 H 1 1.61 0.01 . 1 . . . . . . . . 4757 1 418 . 1 1 40 40 LEU HG H 1 1.86 0.01 . 1 . . . . . . . . 4757 1 419 . 1 1 40 40 LEU HD11 H 1 1.10 0.01 . 1 . . . . . . . . 4757 1 420 . 1 1 40 40 LEU HD12 H 1 1.10 0.01 . 1 . . . . . . . . 4757 1 421 . 1 1 40 40 LEU HD13 H 1 1.10 0.01 . 1 . . . . . . . . 4757 1 422 . 1 1 40 40 LEU HD21 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 423 . 1 1 40 40 LEU HD22 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 424 . 1 1 40 40 LEU HD23 H 1 0.94 0.01 . 1 . . . . . . . . 4757 1 425 . 1 1 40 40 LEU CA C 13 56.76 0.1 . 1 . . . . . . . . 4757 1 426 . 1 1 40 40 LEU CB C 13 41.96 0.1 . 1 . . . . . . . . 4757 1 427 . 1 1 40 40 LEU CG C 13 27.08 0.1 . 1 . . . . . . . . 4757 1 428 . 1 1 40 40 LEU CD1 C 13 22.73 0.1 . 1 . . . . . . . . 4757 1 429 . 1 1 40 40 LEU CD2 C 13 24.91 0.1 . 1 . . . . . . . . 4757 1 430 . 1 1 40 40 LEU N N 15 116.43 0.1 . 1 . . . . . . . . 4757 1 431 . 1 1 41 41 SER H H 1 7.59 0.01 . 1 . . . . . . . . 4757 1 432 . 1 1 41 41 SER HA H 1 4.34 0.01 . 1 . . . . . . . . 4757 1 433 . 1 1 41 41 SER HB2 H 1 3.84 0.01 . 1 . . . . . . . . 4757 1 434 . 1 1 41 41 SER HB3 H 1 3.84 0.01 . 1 . . . . . . . . 4757 1 435 . 1 1 41 41 SER CA C 13 59.21 0.1 . 1 . . . . . . . . 4757 1 436 . 1 1 41 41 SER CB C 13 63.82 0.1 . 1 . . . . . . . . 4757 1 437 . 1 1 41 41 SER N N 15 113.13 0.1 . 1 . . . . . . . . 4757 1 438 . 1 1 42 42 GLN H H 1 7.33 0.01 . 1 . . . . . . . . 4757 1 439 . 1 1 42 42 GLN HA H 1 3.98 0.01 . 1 . . . . . . . . 4757 1 440 . 1 1 42 42 GLN HB2 H 1 1.64 0.01 . 1 . . . . . . . . 4757 1 441 . 1 1 42 42 GLN HB3 H 1 1.64 0.01 . 1 . . . . . . . . 4757 1 442 . 1 1 42 42 GLN HG2 H 1 1.98 0.01 . 1 . . . . . . . . 4757 1 443 . 1 1 42 42 GLN HG3 H 1 1.83 0.01 . 1 . . . . . . . . 4757 1 444 . 1 1 42 42 GLN CA C 13 55.33 0.1 . 1 . . . . . . . . 4757 1 445 . 1 1 42 42 GLN CB C 13 28.99 0.1 . 1 . . . . . . . . 4757 1 446 . 1 1 42 42 GLN CG C 13 33.29 0.1 . 1 . . . . . . . . 4757 1 447 . 1 1 42 42 GLN N N 15 119.73 0.1 . 1 . . . . . . . . 4757 1 448 . 1 1 43 43 ASN H H 1 8.04 0.01 . 1 . . . . . . . . 4757 1 449 . 1 1 43 43 ASN HA H 1 4.65 0.01 . 1 . . . . . . . . 4757 1 450 . 1 1 43 43 ASN HB2 H 1 2.70 0.01 . 1 . . . . . . . . 4757 1 451 . 1 1 43 43 ASN HB3 H 1 2.54 0.01 . 1 . . . . . . . . 4757 1 452 . 1 1 43 43 ASN CA C 13 52.69 0.1 . 1 . . . . . . . . 4757 1 453 . 1 1 43 43 ASN CB C 13 39.11 0.1 . 1 . . . . . . . . 4757 1 454 . 1 1 43 43 ASN N N 15 118.77 0.1 . 1 . . . . . . . . 4757 1 455 . 1 1 44 44 PHE H H 1 8.27 0.01 . 1 . . . . . . . . 4757 1 456 . 1 1 44 44 PHE HA H 1 4.62 0.01 . 1 . . . . . . . . 4757 1 457 . 1 1 44 44 PHE HB2 H 1 3.21 0.01 . 1 . . . . . . . . 4757 1 458 . 1 1 44 44 PHE HB3 H 1 2.90 0.01 . 1 . . . . . . . . 4757 1 459 . 1 1 44 44 PHE HD1 H 1 7.15 0.01 . 1 . . . . . . . . 4757 1 460 . 1 1 44 44 PHE HD2 H 1 7.15 0.01 . 1 . . . . . . . . 4757 1 461 . 1 1 44 44 PHE HE1 H 1 7.21 0.01 . 1 . . . . . . . . 4757 1 462 . 1 1 44 44 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 4757 1 463 . 1 1 44 44 PHE HZ H 1 7.05 0.01 . 1 . . . . . . . . 4757 1 464 . 1 1 44 44 PHE CA C 13 57.51 0.1 . 1 . . . . . . . . 4757 1 465 . 1 1 44 44 PHE CB C 13 39.45 0.1 . 1 . . . . . . . . 4757 1 466 . 1 1 44 44 PHE N N 15 121.66 0.1 . 1 . . . . . . . . 4757 1 467 . 1 1 45 45 ASP H H 1 8.31 0.01 . 1 . . . . . . . . 4757 1 468 . 1 1 45 45 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 4757 1 469 . 1 1 45 45 ASP HB2 H 1 2.68 0.01 . 1 . . . . . . . . 4757 1 470 . 1 1 45 45 ASP HB3 H 1 2.54 0.01 . 1 . . . . . . . . 4757 1 471 . 1 1 45 45 ASP CA C 13 54.32 0.1 . 1 . . . . . . . . 4757 1 472 . 1 1 45 45 ASP CB C 13 41.28 0.1 . 1 . . . . . . . . 4757 1 473 . 1 1 45 45 ASP N N 15 121.39 0.1 . 1 . . . . . . . . 4757 1 474 . 1 1 46 46 ASP H H 1 8.20 0.01 . 1 . . . . . . . . 4757 1 475 . 1 1 46 46 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 4757 1 476 . 1 1 46 46 ASP HB2 H 1 2.70 0.01 . 1 . . . . . . . . 4757 1 477 . 1 1 46 46 ASP HB3 H 1 2.54 0.01 . 1 . . . . . . . . 4757 1 478 . 1 1 46 46 ASP CA C 13 54.25 0.1 . 1 . . . . . . . . 4757 1 479 . 1 1 46 46 ASP CB C 13 41.21 0.1 . 1 . . . . . . . . 4757 1 480 . 1 1 46 46 ASP N N 15 121.11 0.1 . 1 . . . . . . . . 4757 1 481 . 1 1 47 47 GLU H H 1 7.88 0.01 . 1 . . . . . . . . 4757 1 482 . 1 1 47 47 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4757 1 483 . 1 1 47 47 GLU HB2 H 1 1.99 0.01 . 1 . . . . . . . . 4757 1 484 . 1 1 47 47 GLU HB3 H 1 1.84 0.01 . 1 . . . . . . . . 4757 1 485 . 1 1 47 47 GLU HG2 H 1 2.16 0.01 . 1 . . . . . . . . 4757 1 486 . 1 1 47 47 GLU HG3 H 1 2.16 0.01 . 1 . . . . . . . . 4757 1 487 . 1 1 47 47 GLU CA C 13 57.83 0.1 . 1 . . . . . . . . 4757 1 488 . 1 1 47 47 GLU CB C 13 30.81 0.1 . 1 . . . . . . . . 4757 1 489 . 1 1 47 47 GLU CG C 13 36.09 0.1 . 1 . . . . . . . . 4757 1 490 . 1 1 47 47 GLU N N 15 125.79 0.1 . 1 . . . . . . . . 4757 1 stop_ save_