data_4044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4044 _Entry.Title ; Secondary Structure of Uracil-DNA Glycosylase Inhibitor Protein ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1997-07-18 _Entry.Accession_date 1997-07-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Suganthi Balasubramanian . . . 4044 2 Richard Beger . D. . 4044 3 Samuel Bennett . E. . 4044 4 Dale Mosbaugh . W. . 4044 5 Philip Bolton . H. . 4044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 510 4044 '15N chemical shifts' 76 4044 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 . . 2001-02-16 . reformat BMRB 'Format updated to NMR-STAR version 2.1' 4044 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4044 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 95113840 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Balasubramanian, S., Beger, R. D., Bennett, S. E., Mosbaugh, D. W., and Bolton, P. H., "Secondary Structure of Uracil-DNA Glycosylase Inhibitor Protein," J. Biol. Chem. 270, 296-303 (1995). ; _Citation.Title 'Secondary Structure of Uracil-DNA Glycosylase Inhibitor Protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 270 _Citation.Journal_issue 1 _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 296 _Citation.Page_last 303 _Citation.Year 1995 _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 Suganthi Balasubramanian . . . 4044 1 2 Richard Beger . D. . 4044 1 3 Samuel Bennett . E. . 4044 1 4 Dale Mosbaugh . W. . 4044 1 5 Philip Bolton . H. . 4044 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 4044 1 'Nuclear Magnetic Resonance' 4044 1 'B. subtilis' 4044 1 Bacteriophage 4044 1 PBS2 4044 1 'Uracil-DNA Glycosylase Inhibitor Protein (Ugi)' 4044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Uracil-DNA_Glycosylase_Inhibitor_Protein _Assembly.Sf_category assembly _Assembly.Sf_framecode Uracil-DNA_Glycosylase_Inhibitor_Protein _Assembly.Entry_ID 4044 _Assembly.ID 1 _Assembly.Name 'Uracil-DNA Glycosylase Inhibitor Protein' _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 'not present' _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 4044 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 Ugi 1 $U-DNA_glycoI . . . native . . . . . 4044 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Uracil-DNA Glycosylase Inhibitor Protein' system 4044 1 Ugi abbreviation 4044 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibits Uracil-DNA Glycosylase' 4044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_U-DNA_glycoI _Entity.Sf_category entity _Entity.Sf_framecode U-DNA_glycoI _Entity.Entry_ID 4044 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Uracil-DNA_Glycosylase_Inhibitor_Protein _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 ; MTNLSDIIEKETGKQLVIQE SILMLPEEVEEVIGNKPESD ILVHTAYDESTDENVMLLTS DAPEYKPWALVIQDSNGENK IKML ; _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 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 1EUI . "Escherichia Coli Uracil-Dna Glycosylase Complex With Uracil- Dna Glycosylase Inhibitor Protein" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 2 no PDB 1LQG . "Escherichia Coli Uracil-Dna Glycosylase Complex With Uracil- Dna Glycosylase Inhibitor Protein" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 3 no PDB 1LQM . "Escherichia Coli Uracil-Dna Glycosylase Complex With Uracil- Dna Glycosylase Inhibitor Protein" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 4 no PDB 1UDI . "Nucleotide Mimicry In The Crystal Structure Of The Uracil- Dna Glycosylase-Uracil Glycosylase Inhibitor Protein Complex" . . . . . 98.81 83 100.00 100.00 3.21e-50 . . . . 4044 1 5 no PDB 1UGH . "Crystal Structure Of Human Uracil-Dna Glycosylase In Complex With A Protein Inhibitor: Protein Mimicry Of Dna" . . . . . 97.62 82 100.00 100.00 1.92e-49 . . . . 4044 1 6 no PDB 1UGI . "Uracil-Dna Glycosylase Inhibitor Protein" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 7 no PDB 1UUG . "Escherichia Coli Uracil-Dna Glycosylase:inhibitor Complex With Wild-Type Udg And Wild-Type Ugi" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 8 no PDB 2J8X . "Epstein-Barr Virus Uracil-Dna Glycosylase In Complex With Ugi From Pbs-2" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 9 no PDB 2UGI . "Protein Mimicry Of Dna From Crystal Structures Of The Uracil Glycosylase Inhibitor Protein And Its Complex With Escherichia Col" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 10 no PDB 2UUG . "Escherichia Coli Uracil-Dna Glycosylase:inhibitor Complex With H187d Mutant Udg And Wild-Type Ugi" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 11 no PDB 2ZHX . "Crystal Structure Of Uracil-Dna Glycosylase From Mycobacterium Tuberculosis In Complex With A Proteinaceous Inhibitor" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 12 no PDB 4LYL . "Crystal Structure Of Uracil-dna Glycosylase From Cod (gadus Morhua) In Complex With The Proteinaceous Inhibitor Ugi" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 13 no GB AAA91582 . "uracil-DNA glycosylase inhibitor [Bacillus phage PBS2]" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 14 no SP P14739 . "RecName: Full=Uracil-DNA glycosylase inhibitor" . . . . . 100.00 84 100.00 100.00 4.27e-51 . . . . 4044 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Uracil-DNA_Glycosylase_Inhibitor_Protein common 4044 1 Ugi abbreviation 4044 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 1 MET . 4044 1 2 2 THR . 4044 1 3 3 ASN . 4044 1 4 4 LEU . 4044 1 5 5 SER . 4044 1 6 6 ASP . 4044 1 7 7 ILE . 4044 1 8 8 ILE . 4044 1 9 9 GLU . 4044 1 10 10 LYS . 4044 1 11 11 GLU . 4044 1 12 12 THR . 4044 1 13 13 GLY . 4044 1 14 14 LYS . 4044 1 15 15 GLN . 4044 1 16 16 LEU . 4044 1 17 17 VAL . 4044 1 18 18 ILE . 4044 1 19 19 GLN . 4044 1 20 20 GLU . 4044 1 21 21 SER . 4044 1 22 22 ILE . 4044 1 23 23 LEU . 4044 1 24 24 MET . 4044 1 25 25 LEU . 4044 1 26 26 PRO . 4044 1 27 27 GLU . 4044 1 28 28 GLU . 4044 1 29 29 VAL . 4044 1 30 30 GLU . 4044 1 31 31 GLU . 4044 1 32 32 VAL . 4044 1 33 33 ILE . 4044 1 34 34 GLY . 4044 1 35 35 ASN . 4044 1 36 36 LYS . 4044 1 37 37 PRO . 4044 1 38 38 GLU . 4044 1 39 39 SER . 4044 1 40 40 ASP . 4044 1 41 41 ILE . 4044 1 42 42 LEU . 4044 1 43 43 VAL . 4044 1 44 44 HIS . 4044 1 45 45 THR . 4044 1 46 46 ALA . 4044 1 47 47 TYR . 4044 1 48 48 ASP . 4044 1 49 49 GLU . 4044 1 50 50 SER . 4044 1 51 51 THR . 4044 1 52 52 ASP . 4044 1 53 53 GLU . 4044 1 54 54 ASN . 4044 1 55 55 VAL . 4044 1 56 56 MET . 4044 1 57 57 LEU . 4044 1 58 58 LEU . 4044 1 59 59 THR . 4044 1 60 60 SER . 4044 1 61 61 ASP . 4044 1 62 62 ALA . 4044 1 63 63 PRO . 4044 1 64 64 GLU . 4044 1 65 65 TYR . 4044 1 66 66 LYS . 4044 1 67 67 PRO . 4044 1 68 68 TRP . 4044 1 69 69 ALA . 4044 1 70 70 LEU . 4044 1 71 71 VAL . 4044 1 72 72 ILE . 4044 1 73 73 GLN . 4044 1 74 74 ASP . 4044 1 75 75 SER . 4044 1 76 76 ASN . 4044 1 77 77 GLY . 4044 1 78 78 GLU . 4044 1 79 79 ASN . 4044 1 80 80 LYS . 4044 1 81 81 ILE . 4044 1 82 82 LYS . 4044 1 83 83 MET . 4044 1 84 84 LEU . 4044 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4044 1 . THR 2 2 4044 1 . ASN 3 3 4044 1 . LEU 4 4 4044 1 . SER 5 5 4044 1 . ASP 6 6 4044 1 . ILE 7 7 4044 1 . ILE 8 8 4044 1 . GLU 9 9 4044 1 . LYS 10 10 4044 1 . GLU 11 11 4044 1 . THR 12 12 4044 1 . GLY 13 13 4044 1 . LYS 14 14 4044 1 . GLN 15 15 4044 1 . LEU 16 16 4044 1 . VAL 17 17 4044 1 . ILE 18 18 4044 1 . GLN 19 19 4044 1 . GLU 20 20 4044 1 . SER 21 21 4044 1 . ILE 22 22 4044 1 . LEU 23 23 4044 1 . MET 24 24 4044 1 . LEU 25 25 4044 1 . PRO 26 26 4044 1 . GLU 27 27 4044 1 . GLU 28 28 4044 1 . VAL 29 29 4044 1 . GLU 30 30 4044 1 . GLU 31 31 4044 1 . VAL 32 32 4044 1 . ILE 33 33 4044 1 . GLY 34 34 4044 1 . ASN 35 35 4044 1 . LYS 36 36 4044 1 . PRO 37 37 4044 1 . GLU 38 38 4044 1 . SER 39 39 4044 1 . ASP 40 40 4044 1 . ILE 41 41 4044 1 . LEU 42 42 4044 1 . VAL 43 43 4044 1 . HIS 44 44 4044 1 . THR 45 45 4044 1 . ALA 46 46 4044 1 . TYR 47 47 4044 1 . ASP 48 48 4044 1 . GLU 49 49 4044 1 . SER 50 50 4044 1 . THR 51 51 4044 1 . ASP 52 52 4044 1 . GLU 53 53 4044 1 . ASN 54 54 4044 1 . VAL 55 55 4044 1 . MET 56 56 4044 1 . LEU 57 57 4044 1 . LEU 58 58 4044 1 . THR 59 59 4044 1 . SER 60 60 4044 1 . ASP 61 61 4044 1 . ALA 62 62 4044 1 . PRO 63 63 4044 1 . GLU 64 64 4044 1 . TYR 65 65 4044 1 . LYS 66 66 4044 1 . PRO 67 67 4044 1 . TRP 68 68 4044 1 . ALA 69 69 4044 1 . LEU 70 70 4044 1 . VAL 71 71 4044 1 . ILE 72 72 4044 1 . GLN 73 73 4044 1 . ASP 74 74 4044 1 . SER 75 75 4044 1 . ASN 76 76 4044 1 . GLY 77 77 4044 1 . GLU 78 78 4044 1 . ASN 79 79 4044 1 . LYS 80 80 4044 1 . ILE 81 81 4044 1 . LYS 82 82 4044 1 . MET 83 83 4044 1 . LEU 84 84 4044 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 4044 _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 $U-DNA_glycoI . 1423 . . 'Bacillus subtilis' 'B. subtilis' . . Eubacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 4044 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 4044 _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 $U-DNA_glycoI . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli JM105 . . . . . . . . . . . . plasmid . . pZWtac1 . . . . . . 4044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4044 _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 Uracil-DNA_Glycosylase_Inhibitor_Protein [U-15N] . . 1 $U-DNA_glycoI . . 3 . . mM . . . . 4044 1 2 deuterated_Tris . . . . . . . 25 . . mM . . . . 4044 1 3 EDTA . . . . . . . 0.2 . . mM . . . . 4044 1 4 EGTA . . . . . . . 0.2 . . mM . . . . 4044 1 5 NaCl . . . . . . . 100 . . mM . . . . 4044 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4044 _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 7.0 . n/a 4044 1 temperature 293 . K 4044 1 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 4044 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4044 _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 Varian 'Unity plus' . 400 . . . 4044 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 4044 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_one _Chem_shift_reference.Entry_ID 4044 _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 . . . . . . . . . . . . . . . . . . . . 4044 1 N 15 . . . . . . . . . . . . . . . . . . . . 4044 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4044 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_one _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_one . 4044 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 5 5 SER H H 1 8.27 . . 1 . . . . . . . . 4044 1 2 . 1 1 5 5 SER HA H 1 3.90 . . 1 . . . . . . . . 4044 1 3 . 1 1 5 5 SER N N 15 113.4 . . 1 . . . . . . . . 4044 1 4 . 1 1 6 6 ASP H H 1 7.97 . . 1 . . . . . . . . 4044 1 5 . 1 1 6 6 ASP HA H 1 4.39 . . 1 . . . . . . . . 4044 1 6 . 1 1 6 6 ASP HB2 H 1 2.82 . . 2 . . . . . . . . 4044 1 7 . 1 1 6 6 ASP HB3 H 1 2.63 . . 2 . . . . . . . . 4044 1 8 . 1 1 6 6 ASP N N 15 122.6 . . 1 . . . . . . . . 4044 1 9 . 1 1 7 7 ILE H H 1 7.48 . . 1 . . . . . . . . 4044 1 10 . 1 1 7 7 ILE HA H 1 3.76 . . 1 . . . . . . . . 4044 1 11 . 1 1 7 7 ILE HB H 1 2.04 . . 1 . . . . . . . . 4044 1 12 . 1 1 7 7 ILE HG12 H 1 1.26 . . 2 . . . . . . . . 4044 1 13 . 1 1 7 7 ILE HG13 H 1 1.07 . . 2 . . . . . . . . 4044 1 14 . 1 1 7 7 ILE HD11 H 1 0.82 . . 1 . . . . . . . . 4044 1 15 . 1 1 7 7 ILE HD12 H 1 0.82 . . 1 . . . . . . . . 4044 1 16 . 1 1 7 7 ILE HD13 H 1 0.82 . . 1 . . . . . . . . 4044 1 17 . 1 1 7 7 ILE N N 15 120.5 . . 1 . . . . . . . . 4044 1 18 . 1 1 8 8 ILE H H 1 7.34 . . 1 . . . . . . . . 4044 1 19 . 1 1 8 8 ILE HA H 1 3.41 . . 1 . . . . . . . . 4044 1 20 . 1 1 8 8 ILE HB H 1 2.08 . . 1 . . . . . . . . 4044 1 21 . 1 1 8 8 ILE HG12 H 1 1.77 . . 2 . . . . . . . . 4044 1 22 . 1 1 8 8 ILE HG13 H 1 0.82 . . 2 . . . . . . . . 4044 1 23 . 1 1 8 8 ILE HD11 H 1 0.67 . . 1 . . . . . . . . 4044 1 24 . 1 1 8 8 ILE HD12 H 1 0.67 . . 1 . . . . . . . . 4044 1 25 . 1 1 8 8 ILE HD13 H 1 0.67 . . 1 . . . . . . . . 4044 1 26 . 1 1 8 8 ILE N N 15 116.9 . . 1 . . . . . . . . 4044 1 27 . 1 1 9 9 GLU H H 1 8.41 . . 1 . . . . . . . . 4044 1 28 . 1 1 9 9 GLU HA H 1 4.20 . . 1 . . . . . . . . 4044 1 29 . 1 1 9 9 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 4044 1 30 . 1 1 9 9 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 4044 1 31 . 1 1 9 9 GLU N N 15 124.3 . . 1 . . . . . . . . 4044 1 32 . 1 1 10 10 LYS H H 1 8.32 . . 1 . . . . . . . . 4044 1 33 . 1 1 10 10 LYS HA H 1 4.29 . . 1 . . . . . . . . 4044 1 34 . 1 1 10 10 LYS HB2 H 1 4.05 . . 2 . . . . . . . . 4044 1 35 . 1 1 10 10 LYS HB3 H 1 3.95 . . 2 . . . . . . . . 4044 1 36 . 1 1 10 10 LYS N N 15 121.2 . . 1 . . . . . . . . 4044 1 37 . 1 1 11 11 GLU H H 1 7.78 . . 1 . . . . . . . . 4044 1 38 . 1 1 11 11 GLU HA H 1 4.29 . . 1 . . . . . . . . 4044 1 39 . 1 1 11 11 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 4044 1 40 . 1 1 11 11 GLU HB3 H 1 1.74 . . 2 . . . . . . . . 4044 1 41 . 1 1 11 11 GLU HG2 H 1 2.48 . . 1 . . . . . . . . 4044 1 42 . 1 1 11 11 GLU HG3 H 1 2.48 . . 1 . . . . . . . . 4044 1 43 . 1 1 11 11 GLU N N 15 112.0 . . 1 . . . . . . . . 4044 1 44 . 1 1 12 12 THR H H 1 8.07 . . 1 . . . . . . . . 4044 1 45 . 1 1 12 12 THR HA H 1 4.62 . . 1 . . . . . . . . 4044 1 46 . 1 1 12 12 THR HB H 1 4.07 . . 1 . . . . . . . . 4044 1 47 . 1 1 12 12 THR HG21 H 1 0.86 . . 1 . . . . . . . . 4044 1 48 . 1 1 12 12 THR HG22 H 1 0.86 . . 1 . . . . . . . . 4044 1 49 . 1 1 12 12 THR HG23 H 1 0.86 . . 1 . . . . . . . . 4044 1 50 . 1 1 12 12 THR N N 15 104.2 . . 1 . . . . . . . . 4044 1 51 . 1 1 13 13 GLY H H 1 8.71 . . 1 . . . . . . . . 4044 1 52 . 1 1 13 13 GLY HA2 H 1 4.25 . . 1 . . . . . . . . 4044 1 53 . 1 1 13 13 GLY HA3 H 1 4.25 . . 1 . . . . . . . . 4044 1 54 . 1 1 13 13 GLY N N 15 112.2 . . 1 . . . . . . . . 4044 1 55 . 1 1 14 14 LYS H H 1 7.97 . . 1 . . . . . . . . 4044 1 56 . 1 1 14 14 LYS HA H 1 4.34 . . 1 . . . . . . . . 4044 1 57 . 1 1 14 14 LYS HB2 H 1 1.40 . . 1 . . . . . . . . 4044 1 58 . 1 1 14 14 LYS HB3 H 1 1.40 . . 1 . . . . . . . . 4044 1 59 . 1 1 14 14 LYS HG2 H 1 1.16 . . 1 . . . . . . . . 4044 1 60 . 1 1 14 14 LYS HG3 H 1 1.16 . . 1 . . . . . . . . 4044 1 61 . 1 1 14 14 LYS N N 15 119.8 . . 1 . . . . . . . . 4044 1 62 . 1 1 15 15 GLN H H 1 8.46 . . 1 . . . . . . . . 4044 1 63 . 1 1 15 15 GLN HA H 1 4.39 . . 1 . . . . . . . . 4044 1 64 . 1 1 15 15 GLN HB2 H 1 2.01 . . 2 . . . . . . . . 4044 1 65 . 1 1 15 15 GLN HB3 H 1 1.89 . . 2 . . . . . . . . 4044 1 66 . 1 1 15 15 GLN HG2 H 1 2.21 . . 1 . . . . . . . . 4044 1 67 . 1 1 15 15 GLN HG3 H 1 2.21 . . 1 . . . . . . . . 4044 1 68 . 1 1 15 15 GLN N N 15 121.9 . . 1 . . . . . . . . 4044 1 69 . 1 1 16 16 LEU H H 1 8.45 . . 1 . . . . . . . . 4044 1 70 . 1 1 16 16 LEU HA H 1 4.72 . . 1 . . . . . . . . 4044 1 71 . 1 1 16 16 LEU HB2 H 1 1.29 . . 1 . . . . . . . . 4044 1 72 . 1 1 16 16 LEU HB3 H 1 1.29 . . 1 . . . . . . . . 4044 1 73 . 1 1 16 16 LEU HG H 1 1.29 . . 1 . . . . . . . . 4044 1 74 . 1 1 16 16 LEU HD11 H 1 0.75 . . 2 . . . . . . . . 4044 1 75 . 1 1 16 16 LEU HD12 H 1 0.75 . . 2 . . . . . . . . 4044 1 76 . 1 1 16 16 LEU HD13 H 1 0.75 . . 2 . . . . . . . . 4044 1 77 . 1 1 16 16 LEU HD21 H 1 0.60 . . 2 . . . . . . . . 4044 1 78 . 1 1 16 16 LEU HD22 H 1 0.60 . . 2 . . . . . . . . 4044 1 79 . 1 1 16 16 LEU HD23 H 1 0.60 . . 2 . . . . . . . . 4044 1 80 . 1 1 16 16 LEU N N 15 122.1 . . 1 . . . . . . . . 4044 1 81 . 1 1 17 17 VAL H H 1 8.32 . . 1 . . . . . . . . 4044 1 82 . 1 1 17 17 VAL HA H 1 4.05 . . 1 . . . . . . . . 4044 1 83 . 1 1 17 17 VAL HB H 1 1.94 . . 1 . . . . . . . . 4044 1 84 . 1 1 17 17 VAL HG11 H 1 0.91 . . 1 . . . . . . . . 4044 1 85 . 1 1 17 17 VAL HG12 H 1 0.91 . . 1 . . . . . . . . 4044 1 86 . 1 1 17 17 VAL HG13 H 1 0.91 . . 1 . . . . . . . . 4044 1 87 . 1 1 17 17 VAL HG21 H 1 0.91 . . 1 . . . . . . . . 4044 1 88 . 1 1 17 17 VAL HG22 H 1 0.91 . . 1 . . . . . . . . 4044 1 89 . 1 1 17 17 VAL HG23 H 1 0.91 . . 1 . . . . . . . . 4044 1 90 . 1 1 17 17 VAL N N 15 118.5 . . 1 . . . . . . . . 4044 1 91 . 1 1 18 18 ILE H H 1 8.51 . . 1 . . . . . . . . 4044 1 92 . 1 1 18 18 ILE HA H 1 4.00 . . 1 . . . . . . . . 4044 1 93 . 1 1 18 18 ILE HB H 1 1.79 . . 1 . . . . . . . . 4044 1 94 . 1 1 18 18 ILE HG12 H 1 0.96 . . 1 . . . . . . . . 4044 1 95 . 1 1 18 18 ILE HG13 H 1 0.96 . . 1 . . . . . . . . 4044 1 96 . 1 1 18 18 ILE HD11 H 1 0.58 . . 1 . . . . . . . . 4044 1 97 . 1 1 18 18 ILE HD12 H 1 0.58 . . 1 . . . . . . . . 4044 1 98 . 1 1 18 18 ILE HD13 H 1 0.58 . . 1 . . . . . . . . 4044 1 99 . 1 1 18 18 ILE N N 15 125.8 . . 1 . . . . . . . . 4044 1 100 . 1 1 19 19 GLN H H 1 9.35 . . 1 . . . . . . . . 4044 1 101 . 1 1 19 19 GLN HA H 1 4.35 . . 1 . . . . . . . . 4044 1 102 . 1 1 19 19 GLN HB2 H 1 2.09 . . 1 . . . . . . . . 4044 1 103 . 1 1 19 19 GLN HB3 H 1 2.09 . . 1 . . . . . . . . 4044 1 104 . 1 1 19 19 GLN HG2 H 1 2.49 . . 1 . . . . . . . . 4044 1 105 . 1 1 19 19 GLN HG3 H 1 2.49 . . 1 . . . . . . . . 4044 1 106 . 1 1 19 19 GLN N N 15 127.3 . . 1 . . . . . . . . 4044 1 107 . 1 1 20 20 GLU H H 1 7.48 . . 1 . . . . . . . . 4044 1 108 . 1 1 20 20 GLU HA H 1 4.59 . . 1 . . . . . . . . 4044 1 109 . 1 1 20 20 GLU HB2 H 1 1.99 . . 1 . . . . . . . . 4044 1 110 . 1 1 20 20 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 4044 1 111 . 1 1 20 20 GLU HG2 H 1 2.22 . . 2 . . . . . . . . 4044 1 112 . 1 1 20 20 GLU HG3 H 1 2.14 . . 2 . . . . . . . . 4044 1 113 . 1 1 20 20 GLU N N 15 116.0 . . 1 . . . . . . . . 4044 1 114 . 1 1 21 21 SER H H 1 8.37 . . 1 . . . . . . . . 4044 1 115 . 1 1 21 21 SER HA H 1 5.42 . . 1 . . . . . . . . 4044 1 116 . 1 1 21 21 SER HB2 H 1 3.61 . . 2 . . . . . . . . 4044 1 117 . 1 1 21 21 SER HB3 H 1 3.51 . . 2 . . . . . . . . 4044 1 118 . 1 1 21 21 SER N N 15 116.8 . . 1 . . . . . . . . 4044 1 119 . 1 1 22 22 ILE H H 1 8.71 . . 1 . . . . . . . . 4044 1 120 . 1 1 22 22 ILE HA H 1 4.39 . . 1 . . . . . . . . 4044 1 121 . 1 1 22 22 ILE HB H 1 1.70 . . 1 . . . . . . . . 4044 1 122 . 1 1 22 22 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 4044 1 123 . 1 1 22 22 ILE HG13 H 1 1.06 . . 2 . . . . . . . . 4044 1 124 . 1 1 22 22 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 4044 1 125 . 1 1 22 22 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 4044 1 126 . 1 1 22 22 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 4044 1 127 . 1 1 22 22 ILE N N 15 122.2 . . 1 . . . . . . . . 4044 1 128 . 1 1 23 23 LEU H H 1 8.32 . . 1 . . . . . . . . 4044 1 129 . 1 1 23 23 LEU HA H 1 4.68 . . 1 . . . . . . . . 4044 1 130 . 1 1 23 23 LEU HB2 H 1 1.65 . . 1 . . . . . . . . 4044 1 131 . 1 1 23 23 LEU HB3 H 1 1.65 . . 1 . . . . . . . . 4044 1 132 . 1 1 23 23 LEU HG H 1 1.35 . . 1 . . . . . . . . 4044 1 133 . 1 1 23 23 LEU HD11 H 1 0.71 . . 2 . . . . . . . . 4044 1 134 . 1 1 23 23 LEU HD12 H 1 0.71 . . 2 . . . . . . . . 4044 1 135 . 1 1 23 23 LEU HD13 H 1 0.71 . . 2 . . . . . . . . 4044 1 136 . 1 1 23 23 LEU HD21 H 1 0.53 . . 2 . . . . . . . . 4044 1 137 . 1 1 23 23 LEU HD22 H 1 0.53 . . 2 . . . . . . . . 4044 1 138 . 1 1 23 23 LEU HD23 H 1 0.53 . . 2 . . . . . . . . 4044 1 139 . 1 1 23 23 LEU N N 15 127.6 . . 1 . . . . . . . . 4044 1 140 . 1 1 24 24 MET H H 1 9.49 . . 1 . . . . . . . . 4044 1 141 . 1 1 24 24 MET HA H 1 4.64 . . 1 . . . . . . . . 4044 1 142 . 1 1 24 24 MET HB2 H 1 1.89 . . 2 . . . . . . . . 4044 1 143 . 1 1 24 24 MET HB3 H 1 1.59 . . 2 . . . . . . . . 4044 1 144 . 1 1 24 24 MET HG2 H 1 2.48 . . 2 . . . . . . . . 4044 1 145 . 1 1 24 24 MET HG3 H 1 2.38 . . 2 . . . . . . . . 4044 1 146 . 1 1 24 24 MET N N 15 127.2 . . 1 . . . . . . . . 4044 1 147 . 1 1 25 25 LEU H H 1 8.76 . . 1 . . . . . . . . 4044 1 148 . 1 1 25 25 LEU HA H 1 4.59 . . 1 . . . . . . . . 4044 1 149 . 1 1 25 25 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 4044 1 150 . 1 1 25 25 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 4044 1 151 . 1 1 25 25 LEU HG H 1 1.45 . . 1 . . . . . . . . 4044 1 152 . 1 1 25 25 LEU N N 15 122.2 . . 1 . . . . . . . . 4044 1 153 . 1 1 27 27 GLU H H 1 9.44 . . 1 . . . . . . . . 4044 1 154 . 1 1 27 27 GLU HA H 1 4.10 . . 1 . . . . . . . . 4044 1 155 . 1 1 27 27 GLU HB2 H 1 1.99 . . 1 . . . . . . . . 4044 1 156 . 1 1 27 27 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 4044 1 157 . 1 1 27 27 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 4044 1 158 . 1 1 27 27 GLU HG3 H 1 2.25 . . 2 . . . . . . . . 4044 1 159 . 1 1 27 27 GLU N N 15 114.2 . . 1 . . . . . . . . 4044 1 160 . 1 1 28 28 GLU H H 1 7.37 . . 1 . . . . . . . . 4044 1 161 . 1 1 28 28 GLU HA H 1 4.15 . . 1 . . . . . . . . 4044 1 162 . 1 1 28 28 GLU HB2 H 1 2.43 . . 2 . . . . . . . . 4044 1 163 . 1 1 28 28 GLU HB3 H 1 2.29 . . 2 . . . . . . . . 4044 1 164 . 1 1 28 28 GLU HG2 H 1 2.09 . . 1 . . . . . . . . 4044 1 165 . 1 1 28 28 GLU HG3 H 1 2.09 . . 1 . . . . . . . . 4044 1 166 . 1 1 28 28 GLU N N 15 119.2 . . 1 . . . . . . . . 4044 1 167 . 1 1 29 29 VAL H H 1 7.83 . . 1 . . . . . . . . 4044 1 168 . 1 1 29 29 VAL HA H 1 3.56 . . 1 . . . . . . . . 4044 1 169 . 1 1 29 29 VAL HB H 1 2.04 . . 1 . . . . . . . . 4044 1 170 . 1 1 29 29 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 4044 1 171 . 1 1 29 29 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 4044 1 172 . 1 1 29 29 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 4044 1 173 . 1 1 29 29 VAL HG21 H 1 0.86 . . 2 . . . . . . . . 4044 1 174 . 1 1 29 29 VAL HG22 H 1 0.86 . . 2 . . . . . . . . 4044 1 175 . 1 1 29 29 VAL HG23 H 1 0.86 . . 2 . . . . . . . . 4044 1 176 . 1 1 29 29 VAL N N 15 118.4 . . 1 . . . . . . . . 4044 1 177 . 1 1 30 30 GLU H H 1 8.27 . . 1 . . . . . . . . 4044 1 178 . 1 1 30 30 GLU HA H 1 3.80 . . 1 . . . . . . . . 4044 1 179 . 1 1 30 30 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 4044 1 180 . 1 1 30 30 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 4044 1 181 . 1 1 30 30 GLU N N 15 118.5 . . 1 . . . . . . . . 4044 1 182 . 1 1 31 31 GLU H H 1 7.29 . . 1 . . . . . . . . 4044 1 183 . 1 1 31 31 GLU HA H 1 4.00 . . 1 . . . . . . . . 4044 1 184 . 1 1 31 31 GLU HB2 H 1 2.09 . . 1 . . . . . . . . 4044 1 185 . 1 1 31 31 GLU HB3 H 1 2.09 . . 1 . . . . . . . . 4044 1 186 . 1 1 31 31 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4044 1 187 . 1 1 31 31 GLU HG3 H 1 2.24 . . 2 . . . . . . . . 4044 1 188 . 1 1 31 31 GLU N N 15 116.9 . . 1 . . . . . . . . 4044 1 189 . 1 1 32 32 VAL H H 1 7.43 . . 1 . . . . . . . . 4044 1 190 . 1 1 32 32 VAL HA H 1 3.95 . . 1 . . . . . . . . 4044 1 191 . 1 1 32 32 VAL HB H 1 2.04 . . 1 . . . . . . . . 4044 1 192 . 1 1 32 32 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 4044 1 193 . 1 1 32 32 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 4044 1 194 . 1 1 32 32 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 4044 1 195 . 1 1 32 32 VAL HG21 H 1 0.91 . . 2 . . . . . . . . 4044 1 196 . 1 1 32 32 VAL HG22 H 1 0.91 . . 2 . . . . . . . . 4044 1 197 . 1 1 32 32 VAL HG23 H 1 0.91 . . 2 . . . . . . . . 4044 1 198 . 1 1 32 32 VAL N N 15 115.7 . . 1 . . . . . . . . 4044 1 199 . 1 1 33 33 ILE H H 1 8.37 . . 1 . . . . . . . . 4044 1 200 . 1 1 33 33 ILE HA H 1 4.35 . . 1 . . . . . . . . 4044 1 201 . 1 1 33 33 ILE HB H 1 2.19 . . 1 . . . . . . . . 4044 1 202 . 1 1 33 33 ILE HG12 H 1 1.50 . . 2 . . . . . . . . 4044 1 203 . 1 1 33 33 ILE HG13 H 1 0.81 . . 2 . . . . . . . . 4044 1 204 . 1 1 33 33 ILE HD11 H 1 0.55 . . 1 . . . . . . . . 4044 1 205 . 1 1 33 33 ILE HD12 H 1 0.55 . . 1 . . . . . . . . 4044 1 206 . 1 1 33 33 ILE HD13 H 1 0.55 . . 1 . . . . . . . . 4044 1 207 . 1 1 33 33 ILE N N 15 112.7 . . 1 . . . . . . . . 4044 1 208 . 1 1 34 34 GLY H H 1 8.22 . . 1 . . . . . . . . 4044 1 209 . 1 1 34 34 GLY HA2 H 1 4.25 . . 1 . . . . . . . . 4044 1 210 . 1 1 34 34 GLY HA3 H 1 4.25 . . 1 . . . . . . . . 4044 1 211 . 1 1 34 34 GLY N N 15 107.9 . . 1 . . . . . . . . 4044 1 212 . 1 1 35 35 ASN H H 1 7.09 . . 1 . . . . . . . . 4044 1 213 . 1 1 35 35 ASN HA H 1 4.93 . . 1 . . . . . . . . 4044 1 214 . 1 1 35 35 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 4044 1 215 . 1 1 35 35 ASN HB3 H 1 2.38 . . 2 . . . . . . . . 4044 1 216 . 1 1 35 35 ASN HD21 H 1 6.75 . . 1 . . . . . . . . 4044 1 217 . 1 1 35 35 ASN HD22 H 1 6.75 . . 1 . . . . . . . . 4044 1 218 . 1 1 35 35 ASN N N 15 114.8 . . 1 . . . . . . . . 4044 1 219 . 1 1 36 36 LYS H H 1 8.66 . . 1 . . . . . . . . 4044 1 220 . 1 1 36 36 LYS HA H 1 4.64 . . 1 . . . . . . . . 4044 1 221 . 1 1 36 36 LYS HB2 H 1 1.84 . . 2 . . . . . . . . 4044 1 222 . 1 1 36 36 LYS HB3 H 1 1.55 . . 2 . . . . . . . . 4044 1 223 . 1 1 36 36 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4044 1 224 . 1 1 36 36 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 4044 1 225 . 1 1 36 36 LYS HD2 H 1 1.16 . . 1 . . . . . . . . 4044 1 226 . 1 1 36 36 LYS HD3 H 1 1.16 . . 1 . . . . . . . . 4044 1 227 . 1 1 36 36 LYS N N 15 122.2 . . 1 . . . . . . . . 4044 1 228 . 1 1 37 37 PRO HA H 1 4.30 . . 1 . . . . . . . . 4044 1 229 . 1 1 37 37 PRO HB2 H 1 1.31 . . 2 . . . . . . . . 4044 1 230 . 1 1 37 37 PRO HB3 H 1 0.50 . . 2 . . . . . . . . 4044 1 231 . 1 1 37 37 PRO HG2 H 1 1.66 . . 2 . . . . . . . . 4044 1 232 . 1 1 37 37 PRO HG3 H 1 1.58 . . 2 . . . . . . . . 4044 1 233 . 1 1 38 38 GLU H H 1 8.46 . . 1 . . . . . . . . 4044 1 234 . 1 1 38 38 GLU HA H 1 4.05 . . 1 . . . . . . . . 4044 1 235 . 1 1 38 38 GLU HB2 H 1 2.07 . . 2 . . . . . . . . 4044 1 236 . 1 1 38 38 GLU HB3 H 1 1.79 . . 2 . . . . . . . . 4044 1 237 . 1 1 38 38 GLU HG2 H 1 2.24 . . 1 . . . . . . . . 4044 1 238 . 1 1 38 38 GLU HG3 H 1 2.24 . . 1 . . . . . . . . 4044 1 239 . 1 1 38 38 GLU N N 15 115.8 . . 1 . . . . . . . . 4044 1 240 . 1 1 39 39 SER H H 1 7.19 . . 1 . . . . . . . . 4044 1 241 . 1 1 39 39 SER HA H 1 4.44 . . 1 . . . . . . . . 4044 1 242 . 1 1 39 39 SER HB2 H 1 3.85 . . 2 . . . . . . . . 4044 1 243 . 1 1 39 39 SER HB3 H 1 3.66 . . 2 . . . . . . . . 4044 1 244 . 1 1 39 39 SER N N 15 110.8 . . 1 . . . . . . . . 4044 1 245 . 1 1 40 40 ASP H H 1 7.92 . . 1 . . . . . . . . 4044 1 246 . 1 1 40 40 ASP HA H 1 4.34 . . 1 . . . . . . . . 4044 1 247 . 1 1 40 40 ASP HB2 H 1 2.34 . . 1 . . . . . . . . 4044 1 248 . 1 1 40 40 ASP HB3 H 1 2.34 . . 1 . . . . . . . . 4044 1 249 . 1 1 40 40 ASP N N 15 117.3 . . 1 . . . . . . . . 4044 1 250 . 1 1 41 41 ILE H H 1 8.37 . . 1 . . . . . . . . 4044 1 251 . 1 1 41 41 ILE HA H 1 4.65 . . 1 . . . . . . . . 4044 1 252 . 1 1 41 41 ILE HB H 1 1.65 . . 1 . . . . . . . . 4044 1 253 . 1 1 41 41 ILE HG12 H 1 0.764 . . 1 . . . . . . . . 4044 1 254 . 1 1 41 41 ILE HG13 H 1 0.764 . . 1 . . . . . . . . 4044 1 255 . 1 1 41 41 ILE N N 15 120.2 . . 1 . . . . . . . . 4044 1 256 . 1 1 42 42 LEU H H 1 8.96 . . 1 . . . . . . . . 4044 1 257 . 1 1 42 42 LEU HA H 1 4.72 . . 1 . . . . . . . . 4044 1 258 . 1 1 42 42 LEU HB2 H 1 1.46 . . 1 . . . . . . . . 4044 1 259 . 1 1 42 42 LEU HB3 H 1 1.46 . . 1 . . . . . . . . 4044 1 260 . 1 1 42 42 LEU HG H 1 1.33 . . 1 . . . . . . . . 4044 1 261 . 1 1 42 42 LEU HD11 H 1 0.78 . . 2 . . . . . . . . 4044 1 262 . 1 1 42 42 LEU HD12 H 1 0.78 . . 2 . . . . . . . . 4044 1 263 . 1 1 42 42 LEU HD13 H 1 0.78 . . 2 . . . . . . . . 4044 1 264 . 1 1 42 42 LEU HD21 H 1 0.58 . . 2 . . . . . . . . 4044 1 265 . 1 1 42 42 LEU HD22 H 1 0.58 . . 2 . . . . . . . . 4044 1 266 . 1 1 42 42 LEU HD23 H 1 0.58 . . 2 . . . . . . . . 4044 1 267 . 1 1 42 42 LEU N N 15 124.1 . . 1 . . . . . . . . 4044 1 268 . 1 1 43 43 VAL H H 1 9.15 . . 1 . . . . . . . . 4044 1 269 . 1 1 43 43 VAL HA H 1 4.34 . . 1 . . . . . . . . 4044 1 270 . 1 1 43 43 VAL HB H 1 2.08 . . 1 . . . . . . . . 4044 1 271 . 1 1 43 43 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4044 1 272 . 1 1 43 43 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4044 1 273 . 1 1 43 43 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4044 1 274 . 1 1 43 43 VAL HG21 H 1 0.76 . . 2 . . . . . . . . 4044 1 275 . 1 1 43 43 VAL HG22 H 1 0.76 . . 2 . . . . . . . . 4044 1 276 . 1 1 43 43 VAL HG23 H 1 0.76 . . 2 . . . . . . . . 4044 1 277 . 1 1 43 43 VAL N N 15 122.2 . . 1 . . . . . . . . 4044 1 278 . 1 1 44 44 HIS H H 1 9.30 . . 1 . . . . . . . . 4044 1 279 . 1 1 44 44 HIS HA H 1 5.62 . . 1 . . . . . . . . 4044 1 280 . 1 1 44 44 HIS HB2 H 1 3.27 . . 2 . . . . . . . . 4044 1 281 . 1 1 44 44 HIS HB3 H 1 2.97 . . 2 . . . . . . . . 4044 1 282 . 1 1 44 44 HIS HD2 H 1 7.16 . . 1 . . . . . . . . 4044 1 283 . 1 1 44 44 HIS HE1 H 1 7.55 . . 1 . . . . . . . . 4044 1 284 . 1 1 44 44 HIS HE2 H 1 10.2 . . 1 . . . . . . . . 4044 1 285 . 1 1 44 44 HIS N N 15 129.7 . . 1 . . . . . . . . 4044 1 286 . 1 1 45 45 THR H H 1 8.86 . . 1 . . . . . . . . 4044 1 287 . 1 1 45 45 THR HA H 1 5.18 . . 1 . . . . . . . . 4044 1 288 . 1 1 45 45 THR HB H 1 4.15 . . 1 . . . . . . . . 4044 1 289 . 1 1 45 45 THR HG21 H 1 1.11 . . 1 . . . . . . . . 4044 1 290 . 1 1 45 45 THR HG22 H 1 1.11 . . 1 . . . . . . . . 4044 1 291 . 1 1 45 45 THR HG23 H 1 1.11 . . 1 . . . . . . . . 4044 1 292 . 1 1 45 45 THR N N 15 116.5 . . 1 . . . . . . . . 4044 1 293 . 1 1 46 46 ALA H H 1 9.25 . . 1 . . . . . . . . 4044 1 294 . 1 1 46 46 ALA HA H 1 4.79 . . 1 . . . . . . . . 4044 1 295 . 1 1 46 46 ALA HB1 H 1 1.21 . . 1 . . . . . . . . 4044 1 296 . 1 1 46 46 ALA HB2 H 1 1.21 . . 1 . . . . . . . . 4044 1 297 . 1 1 46 46 ALA HB3 H 1 1.21 . . 1 . . . . . . . . 4044 1 298 . 1 1 46 46 ALA N N 15 126.2 . . 1 . . . . . . . . 4044 1 299 . 1 1 47 47 TYR H H 1 9.15 . . 1 . . . . . . . . 4044 1 300 . 1 1 47 47 TYR HA H 1 5.13 . . 1 . . . . . . . . 4044 1 301 . 1 1 47 47 TYR HB2 H 1 3.07 . . 2 . . . . . . . . 4044 1 302 . 1 1 47 47 TYR HB3 H 1 2.77 . . 2 . . . . . . . . 4044 1 303 . 1 1 47 47 TYR HD1 H 1 6.65 . . 1 . . . . . . . . 4044 1 304 . 1 1 47 47 TYR HD2 H 1 6.65 . . 1 . . . . . . . . 4044 1 305 . 1 1 47 47 TYR HE1 H 1 7.04 . . 1 . . . . . . . . 4044 1 306 . 1 1 47 47 TYR HE2 H 1 7.04 . . 1 . . . . . . . . 4044 1 307 . 1 1 47 47 TYR N N 15 122.0 . . 1 . . . . . . . . 4044 1 308 . 1 1 48 48 ASP H H 1 8.56 . . 1 . . . . . . . . 4044 1 309 . 1 1 48 48 ASP HA H 1 4.64 . . 1 . . . . . . . . 4044 1 310 . 1 1 48 48 ASP HB2 H 1 3.07 . . 2 . . . . . . . . 4044 1 311 . 1 1 48 48 ASP HB3 H 1 2.04 . . 2 . . . . . . . . 4044 1 312 . 1 1 48 48 ASP N N 15 126.1 . . 1 . . . . . . . . 4044 1 313 . 1 1 49 49 GLU H H 1 8.61 . . 1 . . . . . . . . 4044 1 314 . 1 1 49 49 GLU HA H 1 3.85 . . 1 . . . . . . . . 4044 1 315 . 1 1 49 49 GLU HB2 H 1 2.14 . . 1 . . . . . . . . 4044 1 316 . 1 1 49 49 GLU HB3 H 1 2.14 . . 1 . . . . . . . . 4044 1 317 . 1 1 49 49 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4044 1 318 . 1 1 49 49 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 4044 1 319 . 1 1 49 49 GLU N N 15 123.5 . . 1 . . . . . . . . 4044 1 320 . 1 1 50 50 SER H H 1 8.37 . . 1 . . . . . . . . 4044 1 321 . 1 1 50 50 SER HA H 1 4.25 . . 1 . . . . . . . . 4044 1 322 . 1 1 50 50 SER HB2 H 1 3.95 . . 1 . . . . . . . . 4044 1 323 . 1 1 50 50 SER HB3 H 1 3.95 . . 1 . . . . . . . . 4044 1 324 . 1 1 50 50 SER N N 15 114.6 . . 1 . . . . . . . . 4044 1 325 . 1 1 51 51 THR H H 1 6.75 . . 1 . . . . . . . . 4044 1 326 . 1 1 51 51 THR HA H 1 4.35 . . 1 . . . . . . . . 4044 1 327 . 1 1 51 51 THR HG21 H 1 0.89 . . 1 . . . . . . . . 4044 1 328 . 1 1 51 51 THR HG22 H 1 0.89 . . 1 . . . . . . . . 4044 1 329 . 1 1 51 51 THR HG23 H 1 0.89 . . 1 . . . . . . . . 4044 1 330 . 1 1 51 51 THR N N 15 108.4 . . 1 . . . . . . . . 4044 1 331 . 1 1 52 52 ASP H H 1 8.02 . . 1 . . . . . . . . 4044 1 332 . 1 1 52 52 ASP HA H 1 4.10 . . 1 . . . . . . . . 4044 1 333 . 1 1 52 52 ASP HB2 H 1 3.22 . . 2 . . . . . . . . 4044 1 334 . 1 1 52 52 ASP HB3 H 1 2.53 . . 2 . . . . . . . . 4044 1 335 . 1 1 52 52 ASP N N 15 121.4 . . 1 . . . . . . . . 4044 1 336 . 1 1 53 53 GLU H H 1 7.14 . . 1 . . . . . . . . 4044 1 337 . 1 1 53 53 GLU HA H 1 4.74 . . 1 . . . . . . . . 4044 1 338 . 1 1 53 53 GLU HB2 H 1 1.89 . . 2 . . . . . . . . 4044 1 339 . 1 1 53 53 GLU HB3 H 1 1.59 . . 2 . . . . . . . . 4044 1 340 . 1 1 53 53 GLU HG2 H 1 2.19 . . 1 . . . . . . . . 4044 1 341 . 1 1 53 53 GLU HG3 H 1 2.19 . . 1 . . . . . . . . 4044 1 342 . 1 1 53 53 GLU N N 15 114.5 . . 1 . . . . . . . . 4044 1 343 . 1 1 54 54 ASN H H 1 8.66 . . 1 . . . . . . . . 4044 1 344 . 1 1 54 54 ASN HA H 1 5.23 . . 1 . . . . . . . . 4044 1 345 . 1 1 54 54 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 4044 1 346 . 1 1 54 54 ASN HB3 H 1 2.19 . . 2 . . . . . . . . 4044 1 347 . 1 1 54 54 ASN N N 15 118.9 . . 1 . . . . . . . . 4044 1 348 . 1 1 55 55 VAL H H 1 8.95 . . 1 . . . . . . . . 4044 1 349 . 1 1 55 55 VAL HA H 1 4.64 . . 1 . . . . . . . . 4044 1 350 . 1 1 55 55 VAL HB H 1 1.84 . . 1 . . . . . . . . 4044 1 351 . 1 1 55 55 VAL HG11 H 1 1.06 . . 2 . . . . . . . . 4044 1 352 . 1 1 55 55 VAL HG12 H 1 1.06 . . 2 . . . . . . . . 4044 1 353 . 1 1 55 55 VAL HG13 H 1 1.06 . . 2 . . . . . . . . 4044 1 354 . 1 1 55 55 VAL HG21 H 1 0.76 . . 2 . . . . . . . . 4044 1 355 . 1 1 55 55 VAL HG22 H 1 0.76 . . 2 . . . . . . . . 4044 1 356 . 1 1 55 55 VAL HG23 H 1 0.76 . . 2 . . . . . . . . 4044 1 357 . 1 1 55 55 VAL N N 15 124.1 . . 1 . . . . . . . . 4044 1 358 . 1 1 56 56 MET H H 1 9.44 . . 1 . . . . . . . . 4044 1 359 . 1 1 56 56 MET HA H 1 5.37 . . 1 . . . . . . . . 4044 1 360 . 1 1 56 56 MET HB2 H 1 1.94 . . 2 . . . . . . . . 4044 1 361 . 1 1 56 56 MET HB3 H 1 1.70 . . 2 . . . . . . . . 4044 1 362 . 1 1 56 56 MET HG2 H 1 2.43 . . 2 . . . . . . . . 4044 1 363 . 1 1 56 56 MET HG3 H 1 2.24 . . 2 . . . . . . . . 4044 1 364 . 1 1 56 56 MET N N 15 123.2 . . 1 . . . . . . . . 4044 1 365 . 1 1 57 57 LEU H H 1 9.44 . . 1 . . . . . . . . 4044 1 366 . 1 1 57 57 LEU HA H 1 5.13 . . 1 . . . . . . . . 4044 1 367 . 1 1 57 57 LEU HB2 H 1 1.99 . . 1 . . . . . . . . 4044 1 368 . 1 1 57 57 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 4044 1 369 . 1 1 57 57 LEU HG H 1 1.55 . . 1 . . . . . . . . 4044 1 370 . 1 1 57 57 LEU HD11 H 1 1.21 . . 1 . . . . . . . . 4044 1 371 . 1 1 57 57 LEU HD12 H 1 1.21 . . 1 . . . . . . . . 4044 1 372 . 1 1 57 57 LEU HD13 H 1 1.21 . . 1 . . . . . . . . 4044 1 373 . 1 1 57 57 LEU HD21 H 1 1.21 . . 1 . . . . . . . . 4044 1 374 . 1 1 57 57 LEU HD22 H 1 1.21 . . 1 . . . . . . . . 4044 1 375 . 1 1 57 57 LEU HD23 H 1 1.21 . . 1 . . . . . . . . 4044 1 376 . 1 1 57 57 LEU N N 15 124.6 . . 1 . . . . . . . . 4044 1 377 . 1 1 58 58 LEU H H 1 9.69 . . 1 . . . . . . . . 4044 1 378 . 1 1 58 58 LEU HA H 1 5.82 . . 1 . . . . . . . . 4044 1 379 . 1 1 58 58 LEU HB2 H 1 1.99 . . 1 . . . . . . . . 4044 1 380 . 1 1 58 58 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 4044 1 381 . 1 1 58 58 LEU HG H 1 1.40 . . 1 . . . . . . . . 4044 1 382 . 1 1 58 58 LEU HD11 H 1 1.06 . . 2 . . . . . . . . 4044 1 383 . 1 1 58 58 LEU HD12 H 1 1.06 . . 2 . . . . . . . . 4044 1 384 . 1 1 58 58 LEU HD13 H 1 1.06 . . 2 . . . . . . . . 4044 1 385 . 1 1 58 58 LEU HD21 H 1 0.90 . . 2 . . . . . . . . 4044 1 386 . 1 1 58 58 LEU HD22 H 1 0.90 . . 2 . . . . . . . . 4044 1 387 . 1 1 58 58 LEU HD23 H 1 0.90 . . 2 . . . . . . . . 4044 1 388 . 1 1 58 58 LEU N N 15 130.2 . . 1 . . . . . . . . 4044 1 389 . 1 1 59 59 THR H H 1 9.79 . . 1 . . . . . . . . 4044 1 390 . 1 1 59 59 THR HA H 1 5.52 . . 1 . . . . . . . . 4044 1 391 . 1 1 59 59 THR HB H 1 4.10 . . 1 . . . . . . . . 4044 1 392 . 1 1 59 59 THR HG21 H 1 1.06 . . 1 . . . . . . . . 4044 1 393 . 1 1 59 59 THR HG22 H 1 1.06 . . 1 . . . . . . . . 4044 1 394 . 1 1 59 59 THR HG23 H 1 1.06 . . 1 . . . . . . . . 4044 1 395 . 1 1 59 59 THR N N 15 113.8 . . 1 . . . . . . . . 4044 1 396 . 1 1 60 60 SER H H 1 8.86 . . 1 . . . . . . . . 4044 1 397 . 1 1 60 60 SER HA H 1 4.74 . . 1 . . . . . . . . 4044 1 398 . 1 1 60 60 SER HB2 H 1 4.30 . . 1 . . . . . . . . 4044 1 399 . 1 1 60 60 SER HB3 H 1 4.30 . . 1 . . . . . . . . 4044 1 400 . 1 1 60 60 SER N N 15 113.9 . . 1 . . . . . . . . 4044 1 401 . 1 1 61 61 ASP H H 1 8.37 . . 1 . . . . . . . . 4044 1 402 . 1 1 61 61 ASP HA H 1 4.54 . . 1 . . . . . . . . 4044 1 403 . 1 1 61 61 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 4044 1 404 . 1 1 61 61 ASP HB3 H 1 2.40 . . 2 . . . . . . . . 4044 1 405 . 1 1 61 61 ASP N N 15 115.8 . . 1 . . . . . . . . 4044 1 406 . 1 1 62 62 ALA H H 1 9.15 . . 1 . . . . . . . . 4044 1 407 . 1 1 62 62 ALA HA H 1 2.77 . . 1 . . . . . . . . 4044 1 408 . 1 1 62 62 ALA HB1 H 1 1.16 . . 1 . . . . . . . . 4044 1 409 . 1 1 62 62 ALA HB2 H 1 1.16 . . 1 . . . . . . . . 4044 1 410 . 1 1 62 62 ALA HB3 H 1 1.16 . . 1 . . . . . . . . 4044 1 411 . 1 1 62 62 ALA N N 15 126.0 . . 1 . . . . . . . . 4044 1 412 . 1 1 63 63 PRO HA H 1 4.15 . . 1 . . . . . . . . 4044 1 413 . 1 1 63 63 PRO HB2 H 1 2.45 . . 2 . . . . . . . . 4044 1 414 . 1 1 63 63 PRO HB3 H 1 2.19 . . 2 . . . . . . . . 4044 1 415 . 1 1 63 63 PRO HG2 H 1 1.95 . . 2 . . . . . . . . 4044 1 416 . 1 1 63 63 PRO HG3 H 1 1.68 . . 2 . . . . . . . . 4044 1 417 . 1 1 63 63 PRO HD2 H 1 3.61 . . 2 . . . . . . . . 4044 1 418 . 1 1 63 63 PRO HD3 H 1 3.36 . . 2 . . . . . . . . 4044 1 419 . 1 1 64 64 GLU H H 1 7.97 . . 1 . . . . . . . . 4044 1 420 . 1 1 64 64 GLU HA H 1 4.00 . . 1 . . . . . . . . 4044 1 421 . 1 1 64 64 GLU HB2 H 1 1.99 . . 1 . . . . . . . . 4044 1 422 . 1 1 64 64 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 4044 1 423 . 1 1 64 64 GLU HG2 H 1 2.19 . . 1 . . . . . . . . 4044 1 424 . 1 1 64 64 GLU HG3 H 1 2.19 . . 1 . . . . . . . . 4044 1 425 . 1 1 64 64 GLU N N 15 122.8 . . 1 . . . . . . . . 4044 1 426 . 1 1 65 65 TYR H H 1 7.37 . . 1 . . . . . . . . 4044 1 427 . 1 1 65 65 TYR HA H 1 4.05 . . 1 . . . . . . . . 4044 1 428 . 1 1 65 65 TYR HB2 H 1 2.97 . . 1 . . . . . . . . 4044 1 429 . 1 1 65 65 TYR HB3 H 1 2.97 . . 1 . . . . . . . . 4044 1 430 . 1 1 65 65 TYR HD1 H 1 6.76 . . 1 . . . . . . . . 4044 1 431 . 1 1 65 65 TYR HD2 H 1 6.76 . . 1 . . . . . . . . 4044 1 432 . 1 1 65 65 TYR HE1 H 1 6.95 . . 1 . . . . . . . . 4044 1 433 . 1 1 65 65 TYR HE2 H 1 6.95 . . 1 . . . . . . . . 4044 1 434 . 1 1 65 65 TYR N N 15 111.8 . . 1 . . . . . . . . 4044 1 435 . 1 1 66 66 LYS H H 1 8.61 . . 1 . . . . . . . . 4044 1 436 . 1 1 66 66 LYS HA H 1 4.49 . . 1 . . . . . . . . 4044 1 437 . 1 1 66 66 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4044 1 438 . 1 1 66 66 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4044 1 439 . 1 1 66 66 LYS HG2 H 1 1.40 . . 1 . . . . . . . . 4044 1 440 . 1 1 66 66 LYS HG3 H 1 1.40 . . 1 . . . . . . . . 4044 1 441 . 1 1 66 66 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4044 1 442 . 1 1 66 66 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4044 1 443 . 1 1 66 66 LYS N N 15 119.2 . . 1 . . . . . . . . 4044 1 444 . 1 1 67 67 PRO HA H 1 4.34 . . 1 . . . . . . . . 4044 1 445 . 1 1 68 68 TRP H H 1 9.64 . . 1 . . . . . . . . 4044 1 446 . 1 1 68 68 TRP HA H 1 4.93 . . 1 . . . . . . . . 4044 1 447 . 1 1 68 68 TRP HB2 H 1 3.17 . . 2 . . . . . . . . 4044 1 448 . 1 1 68 68 TRP HB3 H 1 2.97 . . 2 . . . . . . . . 4044 1 449 . 1 1 68 68 TRP HD1 H 1 7.45 . . 1 . . . . . . . . 4044 1 450 . 1 1 68 68 TRP HE1 H 1 10.4 . . 1 . . . . . . . . 4044 1 451 . 1 1 68 68 TRP HE3 H 1 7.29 . . 1 . . . . . . . . 4044 1 452 . 1 1 68 68 TRP HZ2 H 1 6.71 . . 1 . . . . . . . . 4044 1 453 . 1 1 68 68 TRP HZ3 H 1 6.78 . . 1 . . . . . . . . 4044 1 454 . 1 1 68 68 TRP HH2 H 1 7.18 . . 1 . . . . . . . . 4044 1 455 . 1 1 68 68 TRP N N 15 123.8 . . 1 . . . . . . . . 4044 1 456 . 1 1 69 69 ALA H H 1 8.32 . . 1 . . . . . . . . 4044 1 457 . 1 1 69 69 ALA HA H 1 4.93 . . 1 . . . . . . . . 4044 1 458 . 1 1 69 69 ALA HB1 H 1 1.01 . . 1 . . . . . . . . 4044 1 459 . 1 1 69 69 ALA HB2 H 1 1.01 . . 1 . . . . . . . . 4044 1 460 . 1 1 69 69 ALA HB3 H 1 1.01 . . 1 . . . . . . . . 4044 1 461 . 1 1 69 69 ALA N N 15 116.8 . . 1 . . . . . . . . 4044 1 462 . 1 1 70 70 LEU H H 1 9.15 . . 1 . . . . . . . . 4044 1 463 . 1 1 70 70 LEU HA H 1 5.28 . . 1 . . . . . . . . 4044 1 464 . 1 1 70 70 LEU HB2 H 1 1.74 . . 1 . . . . . . . . 4044 1 465 . 1 1 70 70 LEU HB3 H 1 1.35 . . 1 . . . . . . . . 4044 1 466 . 1 1 70 70 LEU HG H 1 1.50 . . 1 . . . . . . . . 4044 1 467 . 1 1 70 70 LEU HD11 H 1 0.80 . . 2 . . . . . . . . 4044 1 468 . 1 1 70 70 LEU HD12 H 1 0.80 . . 2 . . . . . . . . 4044 1 469 . 1 1 70 70 LEU HD13 H 1 0.80 . . 2 . . . . . . . . 4044 1 470 . 1 1 70 70 LEU HD21 H 1 0.65 . . 2 . . . . . . . . 4044 1 471 . 1 1 70 70 LEU HD22 H 1 0.65 . . 2 . . . . . . . . 4044 1 472 . 1 1 70 70 LEU HD23 H 1 0.65 . . 2 . . . . . . . . 4044 1 473 . 1 1 70 70 LEU N N 15 122.0 . . 1 . . . . . . . . 4044 1 474 . 1 1 71 71 VAL H H 1 9.64 . . 1 . . . . . . . . 4044 1 475 . 1 1 71 71 VAL HA H 1 4.88 . . 1 . . . . . . . . 4044 1 476 . 1 1 71 71 VAL HB H 1 1.99 . . 1 . . . . . . . . 4044 1 477 . 1 1 71 71 VAL HG11 H 1 0.84 . . 1 . . . . . . . . 4044 1 478 . 1 1 71 71 VAL HG12 H 1 0.84 . . 1 . . . . . . . . 4044 1 479 . 1 1 71 71 VAL HG13 H 1 0.84 . . 1 . . . . . . . . 4044 1 480 . 1 1 71 71 VAL HG21 H 1 0.76 . . 1 . . . . . . . . 4044 1 481 . 1 1 71 71 VAL HG22 H 1 0.76 . . 1 . . . . . . . . 4044 1 482 . 1 1 71 71 VAL HG23 H 1 0.76 . . 1 . . . . . . . . 4044 1 483 . 1 1 71 71 VAL N N 15 127.3 . . 1 . . . . . . . . 4044 1 484 . 1 1 72 72 ILE H H 1 8.76 . . 1 . . . . . . . . 4044 1 485 . 1 1 72 72 ILE HA H 1 4.59 . . 1 . . . . . . . . 4044 1 486 . 1 1 72 72 ILE HB H 1 1.70 . . 1 . . . . . . . . 4044 1 487 . 1 1 72 72 ILE HG12 H 1 1.57 . . 2 . . . . . . . . 4044 1 488 . 1 1 72 72 ILE HG13 H 1 1.01 . . 2 . . . . . . . . 4044 1 489 . 1 1 72 72 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4044 1 490 . 1 1 72 72 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4044 1 491 . 1 1 72 72 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4044 1 492 . 1 1 72 72 ILE N N 15 125.6 . . 1 . . . . . . . . 4044 1 493 . 1 1 73 73 GLN H H 1 9.40 . . 1 . . . . . . . . 4044 1 494 . 1 1 73 73 GLN HA H 1 5.42 . . 1 . . . . . . . . 4044 1 495 . 1 1 73 73 GLN HB2 H 1 2.14 . . 2 . . . . . . . . 4044 1 496 . 1 1 73 73 GLN HB3 H 1 2.09 . . 2 . . . . . . . . 4044 1 497 . 1 1 73 73 GLN HG2 H 1 2.33 . . 1 . . . . . . . . 4044 1 498 . 1 1 73 73 GLN HG3 H 1 2.33 . . 1 . . . . . . . . 4044 1 499 . 1 1 73 73 GLN HE21 H 1 7.83 . . 2 . . . . . . . . 4044 1 500 . 1 1 73 73 GLN HE22 H 1 6.70 . . 2 . . . . . . . . 4044 1 501 . 1 1 73 73 GLN N N 15 130.1 . . 1 . . . . . . . . 4044 1 502 . 1 1 74 74 ASP H H 1 8.51 . . 1 . . . . . . . . 4044 1 503 . 1 1 74 74 ASP HA H 1 4.88 . . 1 . . . . . . . . 4044 1 504 . 1 1 74 74 ASP HB2 H 1 3.31 . . 2 . . . . . . . . 4044 1 505 . 1 1 74 74 ASP HB3 H 1 2.87 . . 2 . . . . . . . . 4044 1 506 . 1 1 74 74 ASP N N 15 125.8 . . 1 . . . . . . . . 4044 1 507 . 1 1 75 75 SER H H 1 8.91 . . 1 . . . . . . . . 4044 1 508 . 1 1 75 75 SER HA H 1 4.29 . . 1 . . . . . . . . 4044 1 509 . 1 1 75 75 SER HB2 H 1 4.05 . . 1 . . . . . . . . 4044 1 510 . 1 1 75 75 SER HB3 H 1 4.05 . . 1 . . . . . . . . 4044 1 511 . 1 1 75 75 SER N N 15 114.2 . . 1 . . . . . . . . 4044 1 512 . 1 1 76 76 ASN H H 1 8.37 . . 1 . . . . . . . . 4044 1 513 . 1 1 76 76 ASN HA H 1 4.88 . . 1 . . . . . . . . 4044 1 514 . 1 1 76 76 ASN HB2 H 1 2.92 . . 1 . . . . . . . . 4044 1 515 . 1 1 76 76 ASN HB3 H 1 2.92 . . 1 . . . . . . . . 4044 1 516 . 1 1 76 76 ASN HD21 H 1 7.83 . . 2 . . . . . . . . 4044 1 517 . 1 1 76 76 ASN HD22 H 1 6.85 . . 2 . . . . . . . . 4044 1 518 . 1 1 76 76 ASN N N 15 119.5 . . 1 . . . . . . . . 4044 1 519 . 1 1 77 77 GLY H H 1 8.27 . . 1 . . . . . . . . 4044 1 520 . 1 1 77 77 GLY HA2 H 1 4.20 . . 1 . . . . . . . . 4044 1 521 . 1 1 77 77 GLY HA3 H 1 4.20 . . 1 . . . . . . . . 4044 1 522 . 1 1 77 77 GLY N N 15 108.1 . . 1 . . . . . . . . 4044 1 523 . 1 1 78 78 GLU H H 1 8.32 . . 1 . . . . . . . . 4044 1 524 . 1 1 78 78 GLU HA H 1 4.30 . . 1 . . . . . . . . 4044 1 525 . 1 1 78 78 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 4044 1 526 . 1 1 78 78 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 4044 1 527 . 1 1 78 78 GLU HG2 H 1 2.24 . . 1 . . . . . . . . 4044 1 528 . 1 1 78 78 GLU HG3 H 1 2.24 . . 1 . . . . . . . . 4044 1 529 . 1 1 78 78 GLU N N 15 121.2 . . 1 . . . . . . . . 4044 1 530 . 1 1 79 79 ASN H H 1 8.66 . . 1 . . . . . . . . 4044 1 531 . 1 1 79 79 ASN HA H 1 5.32 . . 1 . . . . . . . . 4044 1 532 . 1 1 79 79 ASN HB2 H 1 2.73 . . 2 . . . . . . . . 4044 1 533 . 1 1 79 79 ASN HB3 H 1 2.19 . . 2 . . . . . . . . 4044 1 534 . 1 1 79 79 ASN HD21 H 1 7.35 . . 2 . . . . . . . . 4044 1 535 . 1 1 79 79 ASN HD22 H 1 6.65 . . 2 . . . . . . . . 4044 1 536 . 1 1 79 79 ASN N N 15 120.9 . . 1 . . . . . . . . 4044 1 537 . 1 1 80 80 LYS H H 1 9.00 . . 1 . . . . . . . . 4044 1 538 . 1 1 80 80 LYS HA H 1 4.59 . . 1 . . . . . . . . 4044 1 539 . 1 1 80 80 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4044 1 540 . 1 1 80 80 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4044 1 541 . 1 1 80 80 LYS HG2 H 1 1.42 . . 1 . . . . . . . . 4044 1 542 . 1 1 80 80 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 4044 1 543 . 1 1 80 80 LYS HD2 H 1 1.69 . . 1 . . . . . . . . 4044 1 544 . 1 1 80 80 LYS HD3 H 1 1.69 . . 1 . . . . . . . . 4044 1 545 . 1 1 80 80 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 4044 1 546 . 1 1 80 80 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 4044 1 547 . 1 1 80 80 LYS N N 15 123.5 . . 1 . . . . . . . . 4044 1 548 . 1 1 81 81 ILE H H 1 8.81 . . 1 . . . . . . . . 4044 1 549 . 1 1 81 81 ILE HA H 1 4.59 . . 1 . . . . . . . . 4044 1 550 . 1 1 81 81 ILE HB H 1 1.65 . . 1 . . . . . . . . 4044 1 551 . 1 1 81 81 ILE HG12 H 1 1.65 . . 2 . . . . . . . . 4044 1 552 . 1 1 81 81 ILE HG13 H 1 0.91 . . 2 . . . . . . . . 4044 1 553 . 1 1 81 81 ILE HD11 H 1 0.66 . . 1 . . . . . . . . 4044 1 554 . 1 1 81 81 ILE HD12 H 1 0.66 . . 1 . . . . . . . . 4044 1 555 . 1 1 81 81 ILE HD13 H 1 0.66 . . 1 . . . . . . . . 4044 1 556 . 1 1 81 81 ILE N N 15 126.2 . . 1 . . . . . . . . 4044 1 557 . 1 1 82 82 LYS H H 1 8.95 . . 1 . . . . . . . . 4044 1 558 . 1 1 82 82 LYS HA H 1 4.51 . . 1 . . . . . . . . 4044 1 559 . 1 1 82 82 LYS HB2 H 1 1.65 . . 1 . . . . . . . . 4044 1 560 . 1 1 82 82 LYS HB3 H 1 1.65 . . 1 . . . . . . . . 4044 1 561 . 1 1 82 82 LYS HG2 H 1 1.15 . . 1 . . . . . . . . 4044 1 562 . 1 1 82 82 LYS HG3 H 1 1.15 . . 1 . . . . . . . . 4044 1 563 . 1 1 82 82 LYS HD2 H 1 1.32 . . 1 . . . . . . . . 4044 1 564 . 1 1 82 82 LYS HD3 H 1 1.32 . . 1 . . . . . . . . 4044 1 565 . 1 1 82 82 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 4044 1 566 . 1 1 82 82 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 4044 1 567 . 1 1 82 82 LYS N N 15 128.7 . . 1 . . . . . . . . 4044 1 568 . 1 1 83 83 MET H H 1 8.61 . . 1 . . . . . . . . 4044 1 569 . 1 1 83 83 MET HA H 1 4.59 . . 1 . . . . . . . . 4044 1 570 . 1 1 83 83 MET HB2 H 1 2.54 . . 2 . . . . . . . . 4044 1 571 . 1 1 83 83 MET HB3 H 1 1.84 . . 2 . . . . . . . . 4044 1 572 . 1 1 83 83 MET HG2 H 1 1.35 . . 1 . . . . . . . . 4044 1 573 . 1 1 83 83 MET HG3 H 1 1.35 . . 1 . . . . . . . . 4044 1 574 . 1 1 83 83 MET N N 15 123.3 . . 1 . . . . . . . . 4044 1 575 . 1 1 84 84 LEU H H 1 7.38 . . 1 . . . . . . . . 4044 1 576 . 1 1 84 84 LEU HA H 1 4.20 . . 1 . . . . . . . . 4044 1 577 . 1 1 84 84 LEU HB2 H 1 0.96 . . 1 . . . . . . . . 4044 1 578 . 1 1 84 84 LEU HB3 H 1 0.96 . . 1 . . . . . . . . 4044 1 579 . 1 1 84 84 LEU HG H 1 1.30 . . 2 . . . . . . . . 4044 1 580 . 1 1 84 84 LEU HD11 H 1 0.67 . . 1 . . . . . . . . 4044 1 581 . 1 1 84 84 LEU HD12 H 1 0.67 . . 1 . . . . . . . . 4044 1 582 . 1 1 84 84 LEU HD13 H 1 0.67 . . 1 . . . . . . . . 4044 1 583 . 1 1 84 84 LEU HD21 H 1 0.67 . . 1 . . . . . . . . 4044 1 584 . 1 1 84 84 LEU HD22 H 1 0.67 . . 1 . . . . . . . . 4044 1 585 . 1 1 84 84 LEU HD23 H 1 0.67 . . 1 . . . . . . . . 4044 1 586 . 1 1 84 84 LEU N N 15 128.1 . . 1 . . . . . . . . 4044 1 stop_ save_