data_5698 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5698 _Entry.Title ; Backbone and Side-chain 1H, and 15N Chemical Shift Assignments for TcPABC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-02-17 _Entry.Accession_date 2003-02-17 _Entry.Last_release_date 2003-09-12 _Entry.Original_release_date 2003-09-12 _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 Nadeem Siddiqui . . . 5698 2 Guennadi Kozlov . . . 5698 3 Ivan D'Orso . . . 5698 4 Jean-Francois Trempe . . . 5698 5 Kalle Gehring . . . 5698 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5698 coupling_constants 1 5698 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 466 5698 '15N chemical shifts' 80 5698 'coupling constants' 74 5698 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 . . 2003-09-12 2003-02-17 original author . 5698 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5698 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22812265 _Citation.DOI . _Citation.PubMed_ID 12930992 _Citation.Full_citation . _Citation.Title ; Solution Structure of the C-terminal Domain from Poly(A)-binding Protein in Trypanosoma cruzi: A Vegetal PABC Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 9 _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 1925 _Citation.Page_last 1933 _Citation.Year 2003 _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 Nadeem Siddiqui . . . 5698 1 2 Guennadi Kozlov . . . 5698 1 3 Ivan D'Orso . . . 5698 1 4 Jean-Francois Trempe . . . 5698 1 5 Kalle Gehring . . . 5698 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Poly(A)-Binding Protein' 5698 1 PABC 5698 1 Trypanosomes 5698 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PABC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PABC _Assembly.Entry_ID 5698 _Assembly.ID 1 _Assembly.Name 'C-terminal domain of poly(A)-binding 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 5698 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 'C-term domain of PABP' 1 $TcPABC . . . native . . . . . 5698 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1NMR . . . . . . 5698 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C-terminal domain of poly(A)-binding protein' system 5698 1 PABC abbreviation 5698 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'peptide binding domain' 5698 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TcPABC _Entity.Sf_category entity _Entity.Sf_framecode TcPABC _Entity.Entry_ID 5698 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'C-terminal domain of PABP' _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 ; GSSLASQGQNLSTVLANLTP EQQKNVLGERLYNHIVAINP AAAAKVTGMLLEMDNGEILN LLDTPGLLDAKVQEALEVLN RHMNV ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9090 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; N-terminal helix is mobile. Last four helices fold into a right-handed supercoil which is characteristic in all PABC domains. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1NMR . "Solution Structure Of C-Terminal Domain From Trypanosoma Cruzi Poly(A)-Binding Protein" . . . . . 100.00 85 100.00 100.00 1.45e-51 . . . . 5698 1 2 no GB AAC02537 . "poly(A)-binding protein [Trypanosoma cruzi]" . . . . . 97.65 550 100.00 100.00 1.34e-46 . . . . 5698 1 3 no GB AAC02538 . "poly(A)-binding protein [Trypanosoma cruzi]" . . . . . 97.65 550 100.00 100.00 1.34e-46 . . . . 5698 1 4 no GB AAC46487 . "poly(A) binding protein [Trypanosoma cruzi]" . . . . . 97.65 550 100.00 100.00 1.34e-46 . . . . 5698 1 5 no GB AAC46489 . "poly(A) binding protein [Trypanosoma cruzi]" . . . . . 97.65 550 100.00 100.00 1.34e-46 . . . . 5698 1 6 no GB EAN99758 . "poly(A)-binding protein, putative [Trypanosoma cruzi]" . . . . . 97.65 550 100.00 100.00 1.34e-46 . . . . 5698 1 7 no REF XP_821609 . "poly(A)-binding protein [Trypanosoma cruzi strain CL Brener]" . . . . . 97.65 550 100.00 100.00 1.34e-46 . . . . 5698 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-terminal domain of PABP' common 5698 1 PABC abbreviation 5698 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 . 5698 1 2 . SER . 5698 1 3 . SER . 5698 1 4 . LEU . 5698 1 5 . ALA . 5698 1 6 . SER . 5698 1 7 . GLN . 5698 1 8 . GLY . 5698 1 9 . GLN . 5698 1 10 . ASN . 5698 1 11 . LEU . 5698 1 12 . SER . 5698 1 13 . THR . 5698 1 14 . VAL . 5698 1 15 . LEU . 5698 1 16 . ALA . 5698 1 17 . ASN . 5698 1 18 . LEU . 5698 1 19 . THR . 5698 1 20 . PRO . 5698 1 21 . GLU . 5698 1 22 . GLN . 5698 1 23 . GLN . 5698 1 24 . LYS . 5698 1 25 . ASN . 5698 1 26 . VAL . 5698 1 27 . LEU . 5698 1 28 . GLY . 5698 1 29 . GLU . 5698 1 30 . ARG . 5698 1 31 . LEU . 5698 1 32 . TYR . 5698 1 33 . ASN . 5698 1 34 . HIS . 5698 1 35 . ILE . 5698 1 36 . VAL . 5698 1 37 . ALA . 5698 1 38 . ILE . 5698 1 39 . ASN . 5698 1 40 . PRO . 5698 1 41 . ALA . 5698 1 42 . ALA . 5698 1 43 . ALA . 5698 1 44 . ALA . 5698 1 45 . LYS . 5698 1 46 . VAL . 5698 1 47 . THR . 5698 1 48 . GLY . 5698 1 49 . MET . 5698 1 50 . LEU . 5698 1 51 . LEU . 5698 1 52 . GLU . 5698 1 53 . MET . 5698 1 54 . ASP . 5698 1 55 . ASN . 5698 1 56 . GLY . 5698 1 57 . GLU . 5698 1 58 . ILE . 5698 1 59 . LEU . 5698 1 60 . ASN . 5698 1 61 . LEU . 5698 1 62 . LEU . 5698 1 63 . ASP . 5698 1 64 . THR . 5698 1 65 . PRO . 5698 1 66 . GLY . 5698 1 67 . LEU . 5698 1 68 . LEU . 5698 1 69 . ASP . 5698 1 70 . ALA . 5698 1 71 . LYS . 5698 1 72 . VAL . 5698 1 73 . GLN . 5698 1 74 . GLU . 5698 1 75 . ALA . 5698 1 76 . LEU . 5698 1 77 . GLU . 5698 1 78 . VAL . 5698 1 79 . LEU . 5698 1 80 . ASN . 5698 1 81 . ARG . 5698 1 82 . HIS . 5698 1 83 . MET . 5698 1 84 . ASN . 5698 1 85 . VAL . 5698 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 5698 1 . SER 2 2 5698 1 . SER 3 3 5698 1 . LEU 4 4 5698 1 . ALA 5 5 5698 1 . SER 6 6 5698 1 . GLN 7 7 5698 1 . GLY 8 8 5698 1 . GLN 9 9 5698 1 . ASN 10 10 5698 1 . LEU 11 11 5698 1 . SER 12 12 5698 1 . THR 13 13 5698 1 . VAL 14 14 5698 1 . LEU 15 15 5698 1 . ALA 16 16 5698 1 . ASN 17 17 5698 1 . LEU 18 18 5698 1 . THR 19 19 5698 1 . PRO 20 20 5698 1 . GLU 21 21 5698 1 . GLN 22 22 5698 1 . GLN 23 23 5698 1 . LYS 24 24 5698 1 . ASN 25 25 5698 1 . VAL 26 26 5698 1 . LEU 27 27 5698 1 . GLY 28 28 5698 1 . GLU 29 29 5698 1 . ARG 30 30 5698 1 . LEU 31 31 5698 1 . TYR 32 32 5698 1 . ASN 33 33 5698 1 . HIS 34 34 5698 1 . ILE 35 35 5698 1 . VAL 36 36 5698 1 . ALA 37 37 5698 1 . ILE 38 38 5698 1 . ASN 39 39 5698 1 . PRO 40 40 5698 1 . ALA 41 41 5698 1 . ALA 42 42 5698 1 . ALA 43 43 5698 1 . ALA 44 44 5698 1 . LYS 45 45 5698 1 . VAL 46 46 5698 1 . THR 47 47 5698 1 . GLY 48 48 5698 1 . MET 49 49 5698 1 . LEU 50 50 5698 1 . LEU 51 51 5698 1 . GLU 52 52 5698 1 . MET 53 53 5698 1 . ASP 54 54 5698 1 . ASN 55 55 5698 1 . GLY 56 56 5698 1 . GLU 57 57 5698 1 . ILE 58 58 5698 1 . LEU 59 59 5698 1 . ASN 60 60 5698 1 . LEU 61 61 5698 1 . LEU 62 62 5698 1 . ASP 63 63 5698 1 . THR 64 64 5698 1 . PRO 65 65 5698 1 . GLY 66 66 5698 1 . LEU 67 67 5698 1 . LEU 68 68 5698 1 . ASP 69 69 5698 1 . ALA 70 70 5698 1 . LYS 71 71 5698 1 . VAL 72 72 5698 1 . GLN 73 73 5698 1 . GLU 74 74 5698 1 . ALA 75 75 5698 1 . LEU 76 76 5698 1 . GLU 77 77 5698 1 . VAL 78 78 5698 1 . LEU 79 79 5698 1 . ASN 80 80 5698 1 . ARG 81 81 5698 1 . HIS 82 82 5698 1 . MET 83 83 5698 1 . ASN 84 84 5698 1 . VAL 85 85 5698 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 5698 _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 $TcPABC . 5693 . . 'Trypanosoma cruzi' 'Trypanosoma cruzi' . . Eukaryota . Trypanosoma cruzi . . . . . . . . . . . . cytpplasm . PGEX-4T . PABP1 . . . . 5698 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 5698 _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 $TcPABC . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 Gold' . . . . . . . . . . . . plasmid . . pGEX-4T . . . ; TcPABC was expressed as an N-terminal GST tagged recombinant protein. The tag was cleaved with thrombin and overall yield was approx. 10mg/L in 1x Luria broth. ; . . 5698 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5698 _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 'C-terminal domain of PABP' [U-15N] . . 1 $TcPABC . . 2 1 2 mM . . . . 5698 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5698 1 3 'sodium chloride' . . . . . . . 100 . . mM . . . . 5698 1 4 'sodium azide' . . . . . . . 1 . . mM . . . . 5698 1 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 5698 _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 6.3 0.1 n/a 5698 1 temperature 303 1 K 5698 1 'ionic strength' 0.20 0.02 M 5698 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 5698 _Sample_condition_list.ID 2 _Sample_condition_list.Details '18mg/ml of Pf1 phage was added to sample for dipolar couplings experiment.' 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 6.3 0.1 n/a 5698 2 temperature 303 1 K 5698 2 'ionic strength' 0.20 0.02 M 5698 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5698 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing 5698 1 stop_ save_ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 5698 _Software.ID 2 _Software.Name GIFA _Software.Version 4.31 _Software.Details Delsuc. loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing 5698 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5698 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger. loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Refinement 5698 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5698 _Software.ID 4 _Software.Name XEASY _Software.Version 1.3 _Software.Details Wutrich. loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5698 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5698 _Software.ID 5 _Software.Name ARIA _Software.Version 1.1 _Software.Details Nilges. loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5698 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5698 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5698 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5698 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5698 _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_1 Bruker DRX . 500 . . . 5698 1 2 NMR_spectrometer_2 Varian UNITYplus . 800 . . . 5698 1 3 NMR_spectrometer_3 Bruker AVANCE . 600 . . . 5698 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 5698 _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 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5698 1 2 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5698 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5698 1 4 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5698 1 5 '3D-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5698 1 6 IPAP-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5698 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 5698 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCACB _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5698 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCACONH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5698 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5698 _NMR_spec_expt.ID 4 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5698 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5698 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name IPAP-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5698 _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 1.0 . . . . . . . . . 5698 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5698 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_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 5698 _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 . 5698 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 SER N N 15 117.7 0.25 . 1 . . . . . . . . 5698 1 2 . 1 1 3 3 SER H H 1 8.54 0.01 . 1 . . . . . . . . 5698 1 3 . 1 1 3 3 SER HA H 1 4.17 0.01 . 1 . . . . . . . . 5698 1 4 . 1 1 4 4 LEU N N 15 123.9 0.25 . 1 . . . . . . . . 5698 1 5 . 1 1 4 4 LEU H H 1 8.32 0.01 . 1 . . . . . . . . 5698 1 6 . 1 1 4 4 LEU HA H 1 4.29 0.01 . 1 . . . . . . . . 5698 1 7 . 1 1 4 4 LEU HB2 H 1 1.59 0.01 . 2 . . . . . . . . 5698 1 8 . 1 1 4 4 LEU HG H 1 0.85 0.01 . 1 . . . . . . . . 5698 1 9 . 1 1 5 5 ALA N N 15 123.9 0.25 . 1 . . . . . . . . 5698 1 10 . 1 1 5 5 ALA H H 1 8.22 0.01 . 1 . . . . . . . . 5698 1 11 . 1 1 5 5 ALA HA H 1 4.28 0.01 . 1 . . . . . . . . 5698 1 12 . 1 1 5 5 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 5698 1 13 . 1 1 5 5 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5698 1 14 . 1 1 5 5 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 5698 1 15 . 1 1 6 6 SER N N 15 113.9 0.25 . 1 . . . . . . . . 5698 1 16 . 1 1 6 6 SER H H 1 8.11 0.01 . 1 . . . . . . . . 5698 1 17 . 1 1 6 6 SER HA H 1 4.28 0.01 . 1 . . . . . . . . 5698 1 18 . 1 1 6 6 SER HB2 H 1 3.83 0.01 . 2 . . . . . . . . 5698 1 19 . 1 1 7 7 GLN N N 15 121.3 0.25 . 1 . . . . . . . . 5698 1 20 . 1 1 7 7 GLN H H 1 8.28 0.01 . 1 . . . . . . . . 5698 1 21 . 1 1 7 7 GLN HA H 1 4.33 0.01 . 1 . . . . . . . . 5698 1 22 . 1 1 7 7 GLN HB3 H 1 2.11 0.01 . 2 . . . . . . . . 5698 1 23 . 1 1 7 7 GLN HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5698 1 24 . 1 1 7 7 GLN HG2 H 1 2.33 0.01 . 2 . . . . . . . . 5698 1 25 . 1 1 8 8 GLY N N 15 109.0 0.25 . 1 . . . . . . . . 5698 1 26 . 1 1 8 8 GLY H H 1 8.40 0.01 . 1 . . . . . . . . 5698 1 27 . 1 1 8 8 GLY HA2 H 1 3.91 0.01 . 2 . . . . . . . . 5698 1 28 . 1 1 8 8 GLY HA3 H 1 3.81 0.01 . 2 . . . . . . . . 5698 1 29 . 1 1 9 9 GLN N N 15 119.3 0.25 . 1 . . . . . . . . 5698 1 30 . 1 1 9 9 GLN H H 1 8.14 0.01 . 1 . . . . . . . . 5698 1 31 . 1 1 9 9 GLN HA H 1 4.27 0.01 . 1 . . . . . . . . 5698 1 32 . 1 1 9 9 GLN HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5698 1 33 . 1 1 9 9 GLN HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5698 1 34 . 1 1 9 9 GLN HG2 H 1 2.25 0.01 . 2 . . . . . . . . 5698 1 35 . 1 1 10 10 ASN N N 15 119.5 0.25 . 1 . . . . . . . . 5698 1 36 . 1 1 10 10 ASN H H 1 8.46 0.01 . 1 . . . . . . . . 5698 1 37 . 1 1 10 10 ASN HA H 1 4.63 0.01 . 1 . . . . . . . . 5698 1 38 . 1 1 10 10 ASN HB2 H 1 2.84 0.01 . 2 . . . . . . . . 5698 1 39 . 1 1 11 11 LEU N N 15 123.4 0.25 . 1 . . . . . . . . 5698 1 40 . 1 1 11 11 LEU H H 1 8.58 0.01 . 1 . . . . . . . . 5698 1 41 . 1 1 11 11 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 5698 1 42 . 1 1 11 11 LEU HB2 H 1 1.62 0.01 . 2 . . . . . . . . 5698 1 43 . 1 1 11 11 LEU HG H 1 1.54 0.01 . 1 . . . . . . . . 5698 1 44 . 1 1 11 11 LEU HD11 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 45 . 1 1 11 11 LEU HD12 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 46 . 1 1 11 11 LEU HD13 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 47 . 1 1 12 12 SER N N 15 113.9 0.25 . 1 . . . . . . . . 5698 1 48 . 1 1 12 12 SER H H 1 8.45 0.01 . 1 . . . . . . . . 5698 1 49 . 1 1 12 12 SER HA H 1 4.08 0.01 . 1 . . . . . . . . 5698 1 50 . 1 1 12 12 SER HB2 H 1 3.87 0.01 . 2 . . . . . . . . 5698 1 51 . 1 1 13 13 THR N N 15 115.7 0.25 . 1 . . . . . . . . 5698 1 52 . 1 1 13 13 THR H H 1 7.71 0.01 . 1 . . . . . . . . 5698 1 53 . 1 1 13 13 THR HA H 1 4.09 0.01 . 1 . . . . . . . . 5698 1 54 . 1 1 13 13 THR HB H 1 4.21 0.01 . 1 . . . . . . . . 5698 1 55 . 1 1 13 13 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 5698 1 56 . 1 1 13 13 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 5698 1 57 . 1 1 13 13 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 5698 1 58 . 1 1 14 14 VAL N N 15 121.3 0.25 . 1 . . . . . . . . 5698 1 59 . 1 1 14 14 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 5698 1 60 . 1 1 14 14 VAL HA H 1 3.84 0.01 . 1 . . . . . . . . 5698 1 61 . 1 1 14 14 VAL HB H 1 2.15 0.01 . 1 . . . . . . . . 5698 1 62 . 1 1 14 14 VAL HG11 H 1 0.94 0.01 . 2 . . . . . . . . 5698 1 63 . 1 1 14 14 VAL HG12 H 1 0.94 0.01 . 2 . . . . . . . . 5698 1 64 . 1 1 14 14 VAL HG13 H 1 0.94 0.01 . 2 . . . . . . . . 5698 1 65 . 1 1 15 15 LEU N N 15 118.0 0.25 . 1 . . . . . . . . 5698 1 66 . 1 1 15 15 LEU H H 1 8.01 0.01 . 1 . . . . . . . . 5698 1 67 . 1 1 15 15 LEU HA H 1 4.04 0.01 . 1 . . . . . . . . 5698 1 68 . 1 1 15 15 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5698 1 69 . 1 1 15 15 LEU HG H 1 1.43 0.01 . 1 . . . . . . . . 5698 1 70 . 1 1 15 15 LEU HD11 H 1 0.82 0.01 . 2 . . . . . . . . 5698 1 71 . 1 1 15 15 LEU HD12 H 1 0.82 0.01 . 2 . . . . . . . . 5698 1 72 . 1 1 15 15 LEU HD13 H 1 0.82 0.01 . 2 . . . . . . . . 5698 1 73 . 1 1 16 16 ALA N N 15 118.5 0.25 . 1 . . . . . . . . 5698 1 74 . 1 1 16 16 ALA H H 1 7.34 0.01 . 1 . . . . . . . . 5698 1 75 . 1 1 16 16 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 5698 1 76 . 1 1 16 16 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5698 1 77 . 1 1 16 16 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5698 1 78 . 1 1 16 16 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5698 1 79 . 1 1 17 17 ASN N N 15 113.1 0.25 . 1 . . . . . . . . 5698 1 80 . 1 1 17 17 ASN H H 1 7.88 0.01 . 1 . . . . . . . . 5698 1 81 . 1 1 17 17 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 5698 1 82 . 1 1 17 17 ASN HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5698 1 83 . 1 1 17 17 ASN HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5698 1 84 . 1 1 18 18 LEU N N 15 119.8 0.25 . 1 . . . . . . . . 5698 1 85 . 1 1 18 18 LEU H H 1 7.48 0.01 . 1 . . . . . . . . 5698 1 86 . 1 1 18 18 LEU HA H 1 4.73 0.01 . 1 . . . . . . . . 5698 1 87 . 1 1 18 18 LEU HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5698 1 88 . 1 1 18 18 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 5698 1 89 . 1 1 18 18 LEU HD11 H 1 0.78 0.01 . 2 . . . . . . . . 5698 1 90 . 1 1 18 18 LEU HD12 H 1 0.78 0.01 . 2 . . . . . . . . 5698 1 91 . 1 1 18 18 LEU HD13 H 1 0.78 0.01 . 2 . . . . . . . . 5698 1 92 . 1 1 19 19 THR N N 15 112.8 0.25 . 1 . . . . . . . . 5698 1 93 . 1 1 19 19 THR H H 1 8.54 0.01 . 1 . . . . . . . . 5698 1 94 . 1 1 19 19 THR HA H 1 4.55 0.01 . 1 . . . . . . . . 5698 1 95 . 1 1 19 19 THR HB H 1 4.71 0.01 . 1 . . . . . . . . 5698 1 96 . 1 1 19 19 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 5698 1 97 . 1 1 19 19 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 5698 1 98 . 1 1 19 19 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 5698 1 99 . 1 1 21 21 GLU N N 15 116.7 0.25 . 1 . . . . . . . . 5698 1 100 . 1 1 21 21 GLU H H 1 8.67 0.01 . 1 . . . . . . . . 5698 1 101 . 1 1 21 21 GLU HA H 1 4.00 0.01 . 1 . . . . . . . . 5698 1 102 . 1 1 21 21 GLU HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5698 1 103 . 1 1 21 21 GLU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5698 1 104 . 1 1 21 21 GLU HG2 H 1 2.28 0.01 . 2 . . . . . . . . 5698 1 105 . 1 1 22 22 GLN N N 15 119.5 0.25 . 1 . . . . . . . . 5698 1 106 . 1 1 22 22 GLN H H 1 7.61 0.01 . 1 . . . . . . . . 5698 1 107 . 1 1 22 22 GLN HA H 1 4.08 0.01 . 1 . . . . . . . . 5698 1 108 . 1 1 22 22 GLN HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5698 1 109 . 1 1 22 22 GLN HG2 H 1 2.43 0.01 . 2 . . . . . . . . 5698 1 110 . 1 1 22 22 GLN HE21 H 1 7.45 0.01 . 1 . . . . . . . . 5698 1 111 . 1 1 22 22 GLN HE22 H 1 6.76 0.01 . 1 . . . . . . . . 5698 1 112 . 1 1 23 23 GLN N N 15 118.3 0.25 . 1 . . . . . . . . 5698 1 113 . 1 1 23 23 GLN H H 1 8.82 0.01 . 1 . . . . . . . . 5698 1 114 . 1 1 23 23 GLN HA H 1 3.75 0.01 . 1 . . . . . . . . 5698 1 115 . 1 1 23 23 GLN HB3 H 1 2.25 0.01 . 2 . . . . . . . . 5698 1 116 . 1 1 23 23 GLN HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5698 1 117 . 1 1 23 23 GLN HG2 H 1 2.66 0.01 . 2 . . . . . . . . 5698 1 118 . 1 1 23 23 GLN HE21 H 1 7.06 0.01 . 1 . . . . . . . . 5698 1 119 . 1 1 24 24 LYS N N 15 115.9 0.25 . 1 . . . . . . . . 5698 1 120 . 1 1 24 24 LYS H H 1 7.65 0.01 . 1 . . . . . . . . 5698 1 121 . 1 1 24 24 LYS HA H 1 3.91 0.01 . 1 . . . . . . . . 5698 1 122 . 1 1 24 24 LYS HB2 H 1 2.07 0.01 . 2 . . . . . . . . 5698 1 123 . 1 1 24 24 LYS HG2 H 1 1.60 0.01 . 2 . . . . . . . . 5698 1 124 . 1 1 24 24 LYS HD2 H 1 1.85 0.01 . 2 . . . . . . . . 5698 1 125 . 1 1 24 24 LYS HE2 H 1 3.07 0.01 . 2 . . . . . . . . 5698 1 126 . 1 1 25 25 ASN N N 15 117.2 0.25 . 1 . . . . . . . . 5698 1 127 . 1 1 25 25 ASN H H 1 7.63 0.01 . 1 . . . . . . . . 5698 1 128 . 1 1 25 25 ASN HA H 1 4.45 0.01 . 1 . . . . . . . . 5698 1 129 . 1 1 25 25 ASN HB2 H 1 2.86 0.01 . 2 . . . . . . . . 5698 1 130 . 1 1 26 26 VAL N N 15 120.3 0.25 . 1 . . . . . . . . 5698 1 131 . 1 1 26 26 VAL H H 1 7.94 0.01 . 1 . . . . . . . . 5698 1 132 . 1 1 26 26 VAL HA H 1 3.79 0.01 . 1 . . . . . . . . 5698 1 133 . 1 1 26 26 VAL HB H 1 2.03 0.01 . 1 . . . . . . . . 5698 1 134 . 1 1 26 26 VAL HG11 H 1 0.99 0.01 . 2 . . . . . . . . 5698 1 135 . 1 1 26 26 VAL HG12 H 1 0.99 0.01 . 2 . . . . . . . . 5698 1 136 . 1 1 26 26 VAL HG13 H 1 0.99 0.01 . 2 . . . . . . . . 5698 1 137 . 1 1 26 26 VAL HG21 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 138 . 1 1 26 26 VAL HG22 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 139 . 1 1 26 26 VAL HG23 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 140 . 1 1 27 27 LEU N N 15 119.0 0.25 . 1 . . . . . . . . 5698 1 141 . 1 1 27 27 LEU H H 1 8.30 0.01 . 1 . . . . . . . . 5698 1 142 . 1 1 27 27 LEU HA H 1 3.86 0.01 . 1 . . . . . . . . 5698 1 143 . 1 1 27 27 LEU HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5698 1 144 . 1 1 27 27 LEU HG H 1 1.21 0.01 . 1 . . . . . . . . 5698 1 145 . 1 1 27 27 LEU HD11 H 1 0.78 0.01 . 2 . . . . . . . . 5698 1 146 . 1 1 27 27 LEU HD12 H 1 0.78 0.01 . 2 . . . . . . . . 5698 1 147 . 1 1 27 27 LEU HD13 H 1 0.78 0.01 . 2 . . . . . . . . 5698 1 148 . 1 1 28 28 GLY N N 15 106.7 0.25 . 1 . . . . . . . . 5698 1 149 . 1 1 28 28 GLY H H 1 8.83 0.01 . 1 . . . . . . . . 5698 1 150 . 1 1 28 28 GLY HA2 H 1 4.01 0.01 . 2 . . . . . . . . 5698 1 151 . 1 1 28 28 GLY HA3 H 1 3.62 0.01 . 2 . . . . . . . . 5698 1 152 . 1 1 29 29 GLU N N 15 121.9 0.25 . 1 . . . . . . . . 5698 1 153 . 1 1 29 29 GLU H H 1 7.63 0.01 . 1 . . . . . . . . 5698 1 154 . 1 1 29 29 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 5698 1 155 . 1 1 29 29 GLU HB3 H 1 2.10 0.01 . 2 . . . . . . . . 5698 1 156 . 1 1 29 29 GLU HG3 H 1 2.38 0.01 . 2 . . . . . . . . 5698 1 157 . 1 1 30 30 ARG N N 15 119.5 0.25 . 1 . . . . . . . . 5698 1 158 . 1 1 30 30 ARG H H 1 7.57 0.01 . 1 . . . . . . . . 5698 1 159 . 1 1 30 30 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 5698 1 160 . 1 1 30 30 ARG HB3 H 1 1.93 0.01 . 2 . . . . . . . . 5698 1 161 . 1 1 30 30 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5698 1 162 . 1 1 30 30 ARG HD2 H 1 3.14 0.01 . 2 . . . . . . . . 5698 1 163 . 1 1 31 31 LEU N N 15 119.5 0.25 . 1 . . . . . . . . 5698 1 164 . 1 1 31 31 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5698 1 165 . 1 1 31 31 LEU HA H 1 3.87 0.01 . 1 . . . . . . . . 5698 1 166 . 1 1 31 31 LEU HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5698 1 167 . 1 1 31 31 LEU HB2 H 1 1.75 0.01 . 2 . . . . . . . . 5698 1 168 . 1 1 31 31 LEU HG H 1 1.45 0.01 . 1 . . . . . . . . 5698 1 169 . 1 1 31 31 LEU HD11 H 1 0.77 0.01 . 2 . . . . . . . . 5698 1 170 . 1 1 31 31 LEU HD12 H 1 0.77 0.01 . 2 . . . . . . . . 5698 1 171 . 1 1 31 31 LEU HD13 H 1 0.77 0.01 . 2 . . . . . . . . 5698 1 172 . 1 1 32 32 TYR N N 15 120.3 0.25 . 1 . . . . . . . . 5698 1 173 . 1 1 32 32 TYR H H 1 8.70 0.01 . 1 . . . . . . . . 5698 1 174 . 1 1 32 32 TYR HA H 1 3.84 0.01 . 1 . . . . . . . . 5698 1 175 . 1 1 32 32 TYR HB3 H 1 3.18 0.01 . 2 . . . . . . . . 5698 1 176 . 1 1 32 32 TYR HB2 H 1 2.98 0.01 . 2 . . . . . . . . 5698 1 177 . 1 1 32 32 TYR HD1 H 1 6.93 0.01 . 3 . . . . . . . . 5698 1 178 . 1 1 32 32 TYR HE1 H 1 6.64 0.01 . 3 . . . . . . . . 5698 1 179 . 1 1 33 33 ASN N N 15 114.7 0.25 . 1 . . . . . . . . 5698 1 180 . 1 1 33 33 ASN H H 1 8.11 0.01 . 1 . . . . . . . . 5698 1 181 . 1 1 33 33 ASN HA H 1 4.28 0.01 . 1 . . . . . . . . 5698 1 182 . 1 1 33 33 ASN HB3 H 1 2.92 0.01 . 2 . . . . . . . . 5698 1 183 . 1 1 33 33 ASN HB2 H 1 2.71 0.01 . 2 . . . . . . . . 5698 1 184 . 1 1 33 33 ASN HD21 H 1 7.04 0.01 . 2 . . . . . . . . 5698 1 185 . 1 1 34 34 HIS N N 15 116.7 0.25 . 1 . . . . . . . . 5698 1 186 . 1 1 34 34 HIS H H 1 7.66 0.01 . 1 . . . . . . . . 5698 1 187 . 1 1 34 34 HIS HA H 1 4.26 0.01 . 1 . . . . . . . . 5698 1 188 . 1 1 34 34 HIS HB3 H 1 3.18 0.01 . 2 . . . . . . . . 5698 1 189 . 1 1 34 34 HIS HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5698 1 190 . 1 1 34 34 HIS HD2 H 1 6.69 0.01 . 1 . . . . . . . . 5698 1 191 . 1 1 34 34 HIS HE1 H 1 8.16 0.01 . 1 . . . . . . . . 5698 1 192 . 1 1 35 35 ILE N N 15 118.5 0.25 . 1 . . . . . . . . 5698 1 193 . 1 1 35 35 ILE H H 1 8.53 0.01 . 1 . . . . . . . . 5698 1 194 . 1 1 35 35 ILE HA H 1 3.51 0.01 . 1 . . . . . . . . 5698 1 195 . 1 1 35 35 ILE HB H 1 1.50 0.01 . 1 . . . . . . . . 5698 1 196 . 1 1 35 35 ILE HG21 H 1 0.78 0.01 . 1 . . . . . . . . 5698 1 197 . 1 1 35 35 ILE HG22 H 1 0.78 0.01 . 1 . . . . . . . . 5698 1 198 . 1 1 35 35 ILE HG23 H 1 0.78 0.01 . 1 . . . . . . . . 5698 1 199 . 1 1 36 36 VAL N N 15 121.9 0.25 . 1 . . . . . . . . 5698 1 200 . 1 1 36 36 VAL H H 1 8.87 0.01 . 1 . . . . . . . . 5698 1 201 . 1 1 36 36 VAL HA H 1 3.35 0.01 . 1 . . . . . . . . 5698 1 202 . 1 1 36 36 VAL HB H 1 1.36 0.01 . 1 . . . . . . . . 5698 1 203 . 1 1 36 36 VAL HG11 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 204 . 1 1 36 36 VAL HG12 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 205 . 1 1 36 36 VAL HG13 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 206 . 1 1 36 36 VAL HG21 H 1 0.73 0.01 . 2 . . . . . . . . 5698 1 207 . 1 1 36 36 VAL HG22 H 1 0.73 0.01 . 2 . . . . . . . . 5698 1 208 . 1 1 36 36 VAL HG23 H 1 0.73 0.01 . 2 . . . . . . . . 5698 1 209 . 1 1 37 37 ALA N N 15 118.3 0.25 . 1 . . . . . . . . 5698 1 210 . 1 1 37 37 ALA H H 1 6.39 0.01 . 1 . . . . . . . . 5698 1 211 . 1 1 37 37 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 5698 1 212 . 1 1 37 37 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . 5698 1 213 . 1 1 37 37 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . 5698 1 214 . 1 1 37 37 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . 5698 1 215 . 1 1 38 38 ILE N N 15 116.2 0.25 . 1 . . . . . . . . 5698 1 216 . 1 1 38 38 ILE H H 1 7.33 0.01 . 1 . . . . . . . . 5698 1 217 . 1 1 38 38 ILE HA H 1 3.95 0.01 . 1 . . . . . . . . 5698 1 218 . 1 1 38 38 ILE HB H 1 1.76 0.01 . 1 . . . . . . . . 5698 1 219 . 1 1 38 38 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 5698 1 220 . 1 1 38 38 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 5698 1 221 . 1 1 38 38 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 5698 1 222 . 1 1 38 38 ILE HG12 H 1 1.53 0.01 . 2 . . . . . . . . 5698 1 223 . 1 1 38 38 ILE HD11 H 1 0.80 0.01 . 1 . . . . . . . . 5698 1 224 . 1 1 38 38 ILE HD12 H 1 0.80 0.01 . 1 . . . . . . . . 5698 1 225 . 1 1 38 38 ILE HD13 H 1 0.80 0.01 . 1 . . . . . . . . 5698 1 226 . 1 1 39 39 ASN N N 15 114.4 0.25 . 1 . . . . . . . . 5698 1 227 . 1 1 39 39 ASN H H 1 8.04 0.01 . 1 . . . . . . . . 5698 1 228 . 1 1 39 39 ASN HA H 1 4.84 0.01 . 1 . . . . . . . . 5698 1 229 . 1 1 39 39 ASN HB3 H 1 2.68 0.01 . 2 . . . . . . . . 5698 1 230 . 1 1 39 39 ASN HB2 H 1 2.50 0.01 . 2 . . . . . . . . 5698 1 231 . 1 1 39 39 ASN HD21 H 1 6.89 0.01 . 2 . . . . . . . . 5698 1 232 . 1 1 40 40 PRO HA H 1 4.23 0.01 . 1 . . . . . . . . 5698 1 233 . 1 1 40 40 PRO HB2 H 1 2.38 0.01 . 2 . . . . . . . . 5698 1 234 . 1 1 40 40 PRO HG3 H 1 2.17 0.01 . 2 . . . . . . . . 5698 1 235 . 1 1 40 40 PRO HG2 H 1 2.07 0.01 . 2 . . . . . . . . 5698 1 236 . 1 1 40 40 PRO HD3 H 1 3.84 0.01 . 2 . . . . . . . . 5698 1 237 . 1 1 40 40 PRO HD2 H 1 3.44 0.01 . 2 . . . . . . . . 5698 1 238 . 1 1 41 41 ALA N N 15 119.0 0.25 . 1 . . . . . . . . 5698 1 239 . 1 1 41 41 ALA H H 1 7.99 0.01 . 1 . . . . . . . . 5698 1 240 . 1 1 41 41 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 5698 1 241 . 1 1 41 41 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 5698 1 242 . 1 1 41 41 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 5698 1 243 . 1 1 41 41 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 5698 1 244 . 1 1 42 42 ALA N N 15 117.2 0.25 . 1 . . . . . . . . 5698 1 245 . 1 1 42 42 ALA H H 1 7.49 0.01 . 1 . . . . . . . . 5698 1 246 . 1 1 42 42 ALA HA H 1 4.49 0.01 . 1 . . . . . . . . 5698 1 247 . 1 1 42 42 ALA HB1 H 1 1.17 0.01 . 1 . . . . . . . . 5698 1 248 . 1 1 42 42 ALA HB2 H 1 1.17 0.01 . 1 . . . . . . . . 5698 1 249 . 1 1 42 42 ALA HB3 H 1 1.17 0.01 . 1 . . . . . . . . 5698 1 250 . 1 1 43 43 ALA N N 15 119.8 0.25 . 1 . . . . . . . . 5698 1 251 . 1 1 43 43 ALA H H 1 7.23 0.01 . 1 . . . . . . . . 5698 1 252 . 1 1 43 43 ALA HA H 1 3.73 0.01 . 1 . . . . . . . . 5698 1 253 . 1 1 43 43 ALA HB1 H 1 1.12 0.01 . 1 . . . . . . . . 5698 1 254 . 1 1 43 43 ALA HB2 H 1 1.12 0.01 . 1 . . . . . . . . 5698 1 255 . 1 1 43 43 ALA HB3 H 1 1.12 0.01 . 1 . . . . . . . . 5698 1 256 . 1 1 44 44 ALA N N 15 122.4 0.25 . 1 . . . . . . . . 5698 1 257 . 1 1 44 44 ALA H H 1 9.19 0.01 . 1 . . . . . . . . 5698 1 258 . 1 1 44 44 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . 5698 1 259 . 1 1 44 44 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 5698 1 260 . 1 1 44 44 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 5698 1 261 . 1 1 44 44 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 5698 1 262 . 1 1 45 45 LYS N N 15 119.9 0.25 . 1 . . . . . . . . 5698 1 263 . 1 1 45 45 LYS H H 1 8.17 0.01 . 1 . . . . . . . . 5698 1 264 . 1 1 45 45 LYS HA H 1 4.10 0.01 . 1 . . . . . . . . 5698 1 265 . 1 1 45 45 LYS HB2 H 1 1.83 0.01 . 2 . . . . . . . . 5698 1 266 . 1 1 45 45 LYS HG2 H 1 1.52 0.01 . 2 . . . . . . . . 5698 1 267 . 1 1 45 45 LYS HE2 H 1 2.95 0.01 . 2 . . . . . . . . 5698 1 268 . 1 1 46 46 VAL N N 15 117.7 0.25 . 1 . . . . . . . . 5698 1 269 . 1 1 46 46 VAL H H 1 8.54 0.01 . 1 . . . . . . . . 5698 1 270 . 1 1 46 46 VAL HA H 1 3.74 0.01 . 1 . . . . . . . . 5698 1 271 . 1 1 46 46 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . 5698 1 272 . 1 1 46 46 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 5698 1 273 . 1 1 46 46 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5698 1 274 . 1 1 46 46 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5698 1 275 . 1 1 47 47 THR N N 15 117.2 0.25 . 1 . . . . . . . . 5698 1 276 . 1 1 47 47 THR H H 1 8.21 0.01 . 1 . . . . . . . . 5698 1 277 . 1 1 47 47 THR HA H 1 3.52 0.01 . 1 . . . . . . . . 5698 1 278 . 1 1 47 47 THR HB H 1 4.32 0.01 . 1 . . . . . . . . 5698 1 279 . 1 1 47 47 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . 5698 1 280 . 1 1 47 47 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . 5698 1 281 . 1 1 47 47 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . 5698 1 282 . 1 1 48 48 GLY N N 15 104.4 0.25 . 1 . . . . . . . . 5698 1 283 . 1 1 48 48 GLY H H 1 7.70 0.01 . 1 . . . . . . . . 5698 1 284 . 1 1 48 48 GLY HA2 H 1 3.88 0.01 . 2 . . . . . . . . 5698 1 285 . 1 1 48 48 GLY HA3 H 1 3.69 0.01 . 2 . . . . . . . . 5698 1 286 . 1 1 49 49 MET N N 15 119.0 0.25 . 1 . . . . . . . . 5698 1 287 . 1 1 49 49 MET H H 1 7.49 0.01 . 1 . . . . . . . . 5698 1 288 . 1 1 49 49 MET HA H 1 4.10 0.01 . 1 . . . . . . . . 5698 1 289 . 1 1 49 49 MET HB2 H 1 2.49 0.01 . 2 . . . . . . . . 5698 1 290 . 1 1 49 49 MET HG2 H 1 2.68 0.01 . 2 . . . . . . . . 5698 1 291 . 1 1 49 49 MET HE1 H 1 2.19 0.01 . 1 . . . . . . . . 5698 1 292 . 1 1 49 49 MET HE2 H 1 2.19 0.01 . 1 . . . . . . . . 5698 1 293 . 1 1 49 49 MET HE3 H 1 2.19 0.01 . 1 . . . . . . . . 5698 1 294 . 1 1 50 50 LEU N N 15 120.1 0.25 . 1 . . . . . . . . 5698 1 295 . 1 1 50 50 LEU H H 1 8.13 0.01 . 1 . . . . . . . . 5698 1 296 . 1 1 50 50 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . 5698 1 297 . 1 1 50 50 LEU HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5698 1 298 . 1 1 50 50 LEU HG H 1 1.28 0.01 . 1 . . . . . . . . 5698 1 299 . 1 1 50 50 LEU HD11 H 1 0.70 0.01 . 2 . . . . . . . . 5698 1 300 . 1 1 50 50 LEU HD12 H 1 0.70 0.01 . 2 . . . . . . . . 5698 1 301 . 1 1 50 50 LEU HD13 H 1 0.70 0.01 . 2 . . . . . . . . 5698 1 302 . 1 1 51 51 LEU N N 15 116.0 0.25 . 1 . . . . . . . . 5698 1 303 . 1 1 51 51 LEU H H 1 7.97 0.01 . 1 . . . . . . . . 5698 1 304 . 1 1 51 51 LEU HA H 1 4.04 0.01 . 1 . . . . . . . . 5698 1 305 . 1 1 51 51 LEU HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5698 1 306 . 1 1 51 51 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5698 1 307 . 1 1 51 51 LEU HD11 H 1 0.82 0.01 . 2 . . . . . . . . 5698 1 308 . 1 1 51 51 LEU HD12 H 1 0.82 0.01 . 2 . . . . . . . . 5698 1 309 . 1 1 51 51 LEU HD13 H 1 0.82 0.01 . 2 . . . . . . . . 5698 1 310 . 1 1 52 52 GLU N N 15 115.9 0.25 . 1 . . . . . . . . 5698 1 311 . 1 1 52 52 GLU H H 1 7.09 0.01 . 1 . . . . . . . . 5698 1 312 . 1 1 52 52 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 5698 1 313 . 1 1 52 52 GLU HB3 H 1 2.17 0.01 . 2 . . . . . . . . 5698 1 314 . 1 1 52 52 GLU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5698 1 315 . 1 1 52 52 GLU HG2 H 1 2.52 0.01 . 2 . . . . . . . . 5698 1 316 . 1 1 53 53 MET N N 15 118.3 0.25 . 1 . . . . . . . . 5698 1 317 . 1 1 53 53 MET H H 1 7.61 0.01 . 1 . . . . . . . . 5698 1 318 . 1 1 53 53 MET HA H 1 4.12 0.01 . 1 . . . . . . . . 5698 1 319 . 1 1 53 53 MET HB2 H 1 2.50 0.01 . 2 . . . . . . . . 5698 1 320 . 1 1 53 53 MET HG2 H 1 2.74 0.01 . 2 . . . . . . . . 5698 1 321 . 1 1 53 53 MET HE1 H 1 2.15 0.01 . 1 . . . . . . . . 5698 1 322 . 1 1 53 53 MET HE2 H 1 2.15 0.01 . 1 . . . . . . . . 5698 1 323 . 1 1 53 53 MET HE3 H 1 2.15 0.01 . 1 . . . . . . . . 5698 1 324 . 1 1 54 54 ASP N N 15 116.7 0.25 . 1 . . . . . . . . 5698 1 325 . 1 1 54 54 ASP H H 1 8.28 0.01 . 1 . . . . . . . . 5698 1 326 . 1 1 54 54 ASP HA H 1 4.38 0.01 . 1 . . . . . . . . 5698 1 327 . 1 1 54 54 ASP HB3 H 1 2.71 0.01 . 2 . . . . . . . . 5698 1 328 . 1 1 54 54 ASP HB2 H 1 2.60 0.01 . 2 . . . . . . . . 5698 1 329 . 1 1 55 55 ASN N N 15 122.1 0.25 . 1 . . . . . . . . 5698 1 330 . 1 1 55 55 ASN H H 1 8.73 0.01 . 1 . . . . . . . . 5698 1 331 . 1 1 55 55 ASN HA H 1 4.14 0.01 . 1 . . . . . . . . 5698 1 332 . 1 1 55 55 ASN HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5698 1 333 . 1 1 55 55 ASN HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5698 1 334 . 1 1 55 55 ASN HD21 H 1 6.52 0.01 . 2 . . . . . . . . 5698 1 335 . 1 1 55 55 ASN HD22 H 1 7.32 0.01 . 2 . . . . . . . . 5698 1 336 . 1 1 56 56 GLY N N 15 106.4 0.25 . 1 . . . . . . . . 5698 1 337 . 1 1 56 56 GLY H H 1 8.66 0.01 . 1 . . . . . . . . 5698 1 338 . 1 1 56 56 GLY HA2 H 1 3.86 0.01 . 2 . . . . . . . . 5698 1 339 . 1 1 56 56 GLY HA3 H 1 3.73 0.01 . 2 . . . . . . . . 5698 1 340 . 1 1 57 57 GLU N N 15 121.4 0.25 . 1 . . . . . . . . 5698 1 341 . 1 1 57 57 GLU H H 1 7.41 0.01 . 1 . . . . . . . . 5698 1 342 . 1 1 57 57 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . 5698 1 343 . 1 1 57 57 GLU HB3 H 1 2.25 0.01 . 2 . . . . . . . . 5698 1 344 . 1 1 57 57 GLU HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5698 1 345 . 1 1 57 57 GLU HG3 H 1 2.39 0.01 . 2 . . . . . . . . 5698 1 346 . 1 1 58 58 ILE N N 15 120.3 0.25 . 1 . . . . . . . . 5698 1 347 . 1 1 58 58 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 5698 1 348 . 1 1 58 58 ILE HA H 1 3.46 0.01 . 1 . . . . . . . . 5698 1 349 . 1 1 58 58 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . 5698 1 350 . 1 1 58 58 ILE HG21 H 1 0.80 0.01 . 1 . . . . . . . . 5698 1 351 . 1 1 58 58 ILE HG22 H 1 0.80 0.01 . 1 . . . . . . . . 5698 1 352 . 1 1 58 58 ILE HG23 H 1 0.80 0.01 . 1 . . . . . . . . 5698 1 353 . 1 1 58 58 ILE HG12 H 1 1.23 0.01 . 2 . . . . . . . . 5698 1 354 . 1 1 59 59 LEU N N 15 119.0 0.25 . 1 . . . . . . . . 5698 1 355 . 1 1 59 59 LEU H H 1 8.27 0.01 . 1 . . . . . . . . 5698 1 356 . 1 1 59 59 LEU HA H 1 3.83 0.01 . 1 . . . . . . . . 5698 1 357 . 1 1 59 59 LEU HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5698 1 358 . 1 1 59 59 LEU HG H 1 1.54 0.01 . 1 . . . . . . . . 5698 1 359 . 1 1 59 59 LEU HD11 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 360 . 1 1 59 59 LEU HD12 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 361 . 1 1 59 59 LEU HD13 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 362 . 1 1 59 59 LEU HD21 H 1 0.72 0.01 . 2 . . . . . . . . 5698 1 363 . 1 1 59 59 LEU HD22 H 1 0.72 0.01 . 2 . . . . . . . . 5698 1 364 . 1 1 59 59 LEU HD23 H 1 0.72 0.01 . 2 . . . . . . . . 5698 1 365 . 1 1 60 60 ASN N N 15 115.4 0.25 . 1 . . . . . . . . 5698 1 366 . 1 1 60 60 ASN H H 1 7.38 0.01 . 1 . . . . . . . . 5698 1 367 . 1 1 60 60 ASN HA H 1 4.41 0.01 . 1 . . . . . . . . 5698 1 368 . 1 1 60 60 ASN HB2 H 1 2.80 0.01 . 2 . . . . . . . . 5698 1 369 . 1 1 61 61 LEU N N 15 118.8 0.25 . 1 . . . . . . . . 5698 1 370 . 1 1 61 61 LEU H H 1 7.84 0.01 . 1 . . . . . . . . 5698 1 371 . 1 1 61 61 LEU HA H 1 3.93 0.01 . 1 . . . . . . . . 5698 1 372 . 1 1 61 61 LEU HB3 H 1 2.01 0.01 . 2 . . . . . . . . 5698 1 373 . 1 1 61 61 LEU HG H 1 1.26 0.01 . 1 . . . . . . . . 5698 1 374 . 1 1 61 61 LEU HD11 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 375 . 1 1 61 61 LEU HD12 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 376 . 1 1 61 61 LEU HD13 H 1 0.80 0.01 . 2 . . . . . . . . 5698 1 377 . 1 1 61 61 LEU HD21 H 1 0.72 0.01 . 2 . . . . . . . . 5698 1 378 . 1 1 61 61 LEU HD22 H 1 0.72 0.01 . 2 . . . . . . . . 5698 1 379 . 1 1 61 61 LEU HD23 H 1 0.72 0.01 . 2 . . . . . . . . 5698 1 380 . 1 1 62 62 LEU N N 15 115.7 0.25 . 1 . . . . . . . . 5698 1 381 . 1 1 62 62 LEU H H 1 7.76 0.01 . 1 . . . . . . . . 5698 1 382 . 1 1 62 62 LEU HA H 1 3.82 0.01 . 1 . . . . . . . . 5698 1 383 . 1 1 62 62 LEU HB3 H 1 1.83 0.01 . 2 . . . . . . . . 5698 1 384 . 1 1 62 62 LEU HB2 H 1 1.65 0.01 . 2 . . . . . . . . 5698 1 385 . 1 1 62 62 LEU HG H 1 1.31 0.01 . 1 . . . . . . . . 5698 1 386 . 1 1 62 62 LEU HD11 H 1 0.73 0.01 . 2 . . . . . . . . 5698 1 387 . 1 1 62 62 LEU HD12 H 1 0.73 0.01 . 2 . . . . . . . . 5698 1 388 . 1 1 62 62 LEU HD13 H 1 0.73 0.01 . 2 . . . . . . . . 5698 1 389 . 1 1 62 62 LEU HD21 H 1 0.59 0.01 . 2 . . . . . . . . 5698 1 390 . 1 1 62 62 LEU HD22 H 1 0.59 0.01 . 2 . . . . . . . . 5698 1 391 . 1 1 62 62 LEU HD23 H 1 0.59 0.01 . 2 . . . . . . . . 5698 1 392 . 1 1 63 63 ASP N N 15 116.5 0.25 . 1 . . . . . . . . 5698 1 393 . 1 1 63 63 ASP H H 1 7.79 0.01 . 1 . . . . . . . . 5698 1 394 . 1 1 63 63 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . 5698 1 395 . 1 1 63 63 ASP HB2 H 1 2.66 0.01 . 2 . . . . . . . . 5698 1 396 . 1 1 64 64 THR N N 15 116.2 0.25 . 1 . . . . . . . . 5698 1 397 . 1 1 64 64 THR H H 1 7.32 0.01 . 1 . . . . . . . . 5698 1 398 . 1 1 64 64 THR HA H 1 4.64 0.01 . 1 . . . . . . . . 5698 1 399 . 1 1 64 64 THR HB H 1 4.16 0.01 . 1 . . . . . . . . 5698 1 400 . 1 1 64 64 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 5698 1 401 . 1 1 64 64 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 5698 1 402 . 1 1 64 64 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 5698 1 403 . 1 1 66 66 GLY N N 15 109.3 0.25 . 1 . . . . . . . . 5698 1 404 . 1 1 66 66 GLY H H 1 8.81 0.01 . 1 . . . . . . . . 5698 1 405 . 1 1 66 66 GLY HA2 H 1 4.06 0.01 . 2 . . . . . . . . 5698 1 406 . 1 1 66 66 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 5698 1 407 . 1 1 67 67 LEU N N 15 122.1 0.25 . 1 . . . . . . . . 5698 1 408 . 1 1 67 67 LEU H H 1 7.62 0.01 . 1 . . . . . . . . 5698 1 409 . 1 1 67 67 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 5698 1 410 . 1 1 67 67 LEU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5698 1 411 . 1 1 67 67 LEU HB2 H 1 1.63 0.01 . 2 . . . . . . . . 5698 1 412 . 1 1 67 67 LEU HG H 1 1.21 0.01 . 1 . . . . . . . . 5698 1 413 . 1 1 67 67 LEU HD11 H 1 0.95 0.01 . 2 . . . . . . . . 5698 1 414 . 1 1 67 67 LEU HD12 H 1 0.95 0.01 . 2 . . . . . . . . 5698 1 415 . 1 1 67 67 LEU HD13 H 1 0.95 0.01 . 2 . . . . . . . . 5698 1 416 . 1 1 67 67 LEU HD21 H 1 0.83 0.01 . 2 . . . . . . . . 5698 1 417 . 1 1 67 67 LEU HD22 H 1 0.83 0.01 . 2 . . . . . . . . 5698 1 418 . 1 1 67 67 LEU HD23 H 1 0.83 0.01 . 2 . . . . . . . . 5698 1 419 . 1 1 68 68 LEU N N 15 120.3 0.25 . 1 . . . . . . . . 5698 1 420 . 1 1 68 68 LEU H H 1 7.97 0.01 . 1 . . . . . . . . 5698 1 421 . 1 1 68 68 LEU HA H 1 3.91 0.01 . 1 . . . . . . . . 5698 1 422 . 1 1 68 68 LEU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5698 1 423 . 1 1 68 68 LEU HB2 H 1 1.42 0.01 . 2 . . . . . . . . 5698 1 424 . 1 1 68 68 LEU HG H 1 1.22 0.01 . 1 . . . . . . . . 5698 1 425 . 1 1 68 68 LEU HD11 H 1 0.67 0.01 . 2 . . . . . . . . 5698 1 426 . 1 1 68 68 LEU HD12 H 1 0.67 0.01 . 2 . . . . . . . . 5698 1 427 . 1 1 68 68 LEU HD13 H 1 0.67 0.01 . 2 . . . . . . . . 5698 1 428 . 1 1 68 68 LEU HD21 H 1 0.44 0.01 . 2 . . . . . . . . 5698 1 429 . 1 1 68 68 LEU HD22 H 1 0.44 0.01 . 2 . . . . . . . . 5698 1 430 . 1 1 68 68 LEU HD23 H 1 0.44 0.01 . 2 . . . . . . . . 5698 1 431 . 1 1 69 69 ASP N N 15 117.7 0.25 . 1 . . . . . . . . 5698 1 432 . 1 1 69 69 ASP H H 1 8.54 0.01 . 1 . . . . . . . . 5698 1 433 . 1 1 69 69 ASP HA H 1 3.91 0.01 . 1 . . . . . . . . 5698 1 434 . 1 1 69 69 ASP HB2 H 1 2.61 0.01 . 2 . . . . . . . . 5698 1 435 . 1 1 70 70 ALA N N 15 120.6 0.25 . 1 . . . . . . . . 5698 1 436 . 1 1 70 70 ALA H H 1 7.41 0.01 . 1 . . . . . . . . 5698 1 437 . 1 1 70 70 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 5698 1 438 . 1 1 70 70 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 5698 1 439 . 1 1 70 70 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 5698 1 440 . 1 1 70 70 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 5698 1 441 . 1 1 71 71 LYS N N 15 119.3 0.25 . 1 . . . . . . . . 5698 1 442 . 1 1 71 71 LYS H H 1 8.07 0.01 . 1 . . . . . . . . 5698 1 443 . 1 1 71 71 LYS HA H 1 4.15 0.01 . 1 . . . . . . . . 5698 1 444 . 1 1 71 71 LYS HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5698 1 445 . 1 1 71 71 LYS HG3 H 1 1.53 0.01 . 2 . . . . . . . . 5698 1 446 . 1 1 71 71 LYS HG2 H 1 1.43 0.01 . 2 . . . . . . . . 5698 1 447 . 1 1 72 72 VAL N N 15 120.8 0.25 . 1 . . . . . . . . 5698 1 448 . 1 1 72 72 VAL H H 1 8.77 0.01 . 1 . . . . . . . . 5698 1 449 . 1 1 72 72 VAL HA H 1 3.48 0.01 . 1 . . . . . . . . 5698 1 450 . 1 1 72 72 VAL HB H 1 2.34 0.01 . 1 . . . . . . . . 5698 1 451 . 1 1 72 72 VAL HG11 H 1 0.98 0.01 . 2 . . . . . . . . 5698 1 452 . 1 1 72 72 VAL HG12 H 1 0.98 0.01 . 2 . . . . . . . . 5698 1 453 . 1 1 72 72 VAL HG13 H 1 0.98 0.01 . 2 . . . . . . . . 5698 1 454 . 1 1 72 72 VAL HG21 H 1 0.91 0.01 . 2 . . . . . . . . 5698 1 455 . 1 1 72 72 VAL HG22 H 1 0.91 0.01 . 2 . . . . . . . . 5698 1 456 . 1 1 72 72 VAL HG23 H 1 0.91 0.01 . 2 . . . . . . . . 5698 1 457 . 1 1 73 73 GLN N N 15 117.5 0.25 . 1 . . . . . . . . 5698 1 458 . 1 1 73 73 GLN H H 1 7.86 0.01 . 1 . . . . . . . . 5698 1 459 . 1 1 73 73 GLN HA H 1 3.95 0.01 . 1 . . . . . . . . 5698 1 460 . 1 1 73 73 GLN HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5698 1 461 . 1 1 73 73 GLN HG3 H 1 2.46 0.01 . 2 . . . . . . . . 5698 1 462 . 1 1 74 74 GLU N N 15 118.8 0.25 . 1 . . . . . . . . 5698 1 463 . 1 1 74 74 GLU H H 1 7.82 0.01 . 1 . . . . . . . . 5698 1 464 . 1 1 74 74 GLU HA H 1 3.98 0.01 . 1 . . . . . . . . 5698 1 465 . 1 1 74 74 GLU HB2 H 1 2.13 0.01 . 2 . . . . . . . . 5698 1 466 . 1 1 74 74 GLU HG2 H 1 2.40 0.01 . 2 . . . . . . . . 5698 1 467 . 1 1 75 75 ALA N N 15 122.1 0.25 . 1 . . . . . . . . 5698 1 468 . 1 1 75 75 ALA H H 1 8.10 0.01 . 1 . . . . . . . . 5698 1 469 . 1 1 75 75 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 5698 1 470 . 1 1 75 75 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 5698 1 471 . 1 1 75 75 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 5698 1 472 . 1 1 75 75 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 5698 1 473 . 1 1 76 76 LEU N N 15 117.0 0.25 . 1 . . . . . . . . 5698 1 474 . 1 1 76 76 LEU H H 1 8.45 0.01 . 1 . . . . . . . . 5698 1 475 . 1 1 76 76 LEU HA H 1 3.87 0.01 . 1 . . . . . . . . 5698 1 476 . 1 1 76 76 LEU HB3 H 1 1.89 0.01 . 2 . . . . . . . . 5698 1 477 . 1 1 76 76 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5698 1 478 . 1 1 76 76 LEU HG H 1 1.37 0.01 . 1 . . . . . . . . 5698 1 479 . 1 1 76 76 LEU HD11 H 1 0.77 0.01 . 2 . . . . . . . . 5698 1 480 . 1 1 76 76 LEU HD12 H 1 0.77 0.01 . 2 . . . . . . . . 5698 1 481 . 1 1 76 76 LEU HD13 H 1 0.77 0.01 . 2 . . . . . . . . 5698 1 482 . 1 1 76 76 LEU HD21 H 1 0.68 0.01 . 2 . . . . . . . . 5698 1 483 . 1 1 76 76 LEU HD22 H 1 0.68 0.01 . 2 . . . . . . . . 5698 1 484 . 1 1 76 76 LEU HD23 H 1 0.68 0.01 . 2 . . . . . . . . 5698 1 485 . 1 1 77 77 GLU N N 15 118.8 0.25 . 1 . . . . . . . . 5698 1 486 . 1 1 77 77 GLU H H 1 7.73 0.01 . 1 . . . . . . . . 5698 1 487 . 1 1 77 77 GLU HA H 1 4.04 0.01 . 1 . . . . . . . . 5698 1 488 . 1 1 77 77 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 5698 1 489 . 1 1 77 77 GLU HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5698 1 490 . 1 1 77 77 GLU HG3 H 1 2.40 0.01 . 2 . . . . . . . . 5698 1 491 . 1 1 78 78 VAL N N 15 119.0 0.25 . 1 . . . . . . . . 5698 1 492 . 1 1 78 78 VAL H H 1 7.58 0.01 . 1 . . . . . . . . 5698 1 493 . 1 1 78 78 VAL HA H 1 3.59 0.01 . 1 . . . . . . . . 5698 1 494 . 1 1 78 78 VAL HB H 1 2.23 0.01 . 1 . . . . . . . . 5698 1 495 . 1 1 78 78 VAL HG11 H 1 1.03 0.01 . 2 . . . . . . . . 5698 1 496 . 1 1 78 78 VAL HG12 H 1 1.03 0.01 . 2 . . . . . . . . 5698 1 497 . 1 1 78 78 VAL HG13 H 1 1.03 0.01 . 2 . . . . . . . . 5698 1 498 . 1 1 78 78 VAL HG21 H 1 0.87 0.01 . 2 . . . . . . . . 5698 1 499 . 1 1 78 78 VAL HG22 H 1 0.87 0.01 . 2 . . . . . . . . 5698 1 500 . 1 1 78 78 VAL HG23 H 1 0.87 0.01 . 2 . . . . . . . . 5698 1 501 . 1 1 79 79 LEU N N 15 119.8 0.25 . 1 . . . . . . . . 5698 1 502 . 1 1 79 79 LEU H H 1 8.12 0.01 . 1 . . . . . . . . 5698 1 503 . 1 1 79 79 LEU HA H 1 4.02 0.01 . 1 . . . . . . . . 5698 1 504 . 1 1 79 79 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5698 1 505 . 1 1 79 79 LEU HD11 H 1 0.87 0.01 . 2 . . . . . . . . 5698 1 506 . 1 1 79 79 LEU HD12 H 1 0.87 0.01 . 2 . . . . . . . . 5698 1 507 . 1 1 79 79 LEU HD13 H 1 0.87 0.01 . 2 . . . . . . . . 5698 1 508 . 1 1 79 79 LEU HD21 H 1 0.79 0.01 . 2 . . . . . . . . 5698 1 509 . 1 1 79 79 LEU HD22 H 1 0.79 0.01 . 2 . . . . . . . . 5698 1 510 . 1 1 79 79 LEU HD23 H 1 0.79 0.01 . 2 . . . . . . . . 5698 1 511 . 1 1 80 80 ASN N N 15 116.0 0.25 . 1 . . . . . . . . 5698 1 512 . 1 1 80 80 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 5698 1 513 . 1 1 80 80 ASN HA H 1 4.59 0.01 . 1 . . . . . . . . 5698 1 514 . 1 1 80 80 ASN HB3 H 1 2.80 0.01 . 2 . . . . . . . . 5698 1 515 . 1 1 81 81 ARG N N 15 119.0 0.25 . 1 . . . . . . . . 5698 1 516 . 1 1 81 81 ARG H H 1 7.63 0.01 . 1 . . . . . . . . 5698 1 517 . 1 1 81 81 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 5698 1 518 . 1 1 81 81 ARG HB3 H 1 1.84 0.01 . 2 . . . . . . . . 5698 1 519 . 1 1 81 81 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5698 1 520 . 1 1 81 81 ARG HG3 H 1 1.59 0.01 . 2 . . . . . . . . 5698 1 521 . 1 1 81 81 ARG HD2 H 1 3.16 0.01 . 2 . . . . . . . . 5698 1 522 . 1 1 82 82 HIS N N 15 117.5 0.25 . 1 . . . . . . . . 5698 1 523 . 1 1 82 82 HIS H H 1 8.12 0.01 . 1 . . . . . . . . 5698 1 524 . 1 1 82 82 HIS HA H 1 4.59 0.01 . 1 . . . . . . . . 5698 1 525 . 1 1 82 82 HIS HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5698 1 526 . 1 1 82 82 HIS HB2 H 1 3.14 0.01 . 2 . . . . . . . . 5698 1 527 . 1 1 82 82 HIS HD2 H 1 7.17 0.01 . 1 . . . . . . . . 5698 1 528 . 1 1 83 83 MET N N 15 119.3 0.25 . 1 . . . . . . . . 5698 1 529 . 1 1 83 83 MET H H 1 8.08 0.01 . 1 . . . . . . . . 5698 1 530 . 1 1 83 83 MET HA H 1 4.44 0.01 . 1 . . . . . . . . 5698 1 531 . 1 1 83 83 MET HB3 H 1 2.07 0.01 . 2 . . . . . . . . 5698 1 532 . 1 1 83 83 MET HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5698 1 533 . 1 1 83 83 MET HG3 H 1 2.58 0.01 . 2 . . . . . . . . 5698 1 534 . 1 1 83 83 MET HG2 H 1 2.47 0.01 . 2 . . . . . . . . 5698 1 535 . 1 1 84 84 ASN N N 15 119.6 0.25 . 1 . . . . . . . . 5698 1 536 . 1 1 84 84 ASN H H 1 8.39 0.01 . 1 . . . . . . . . 5698 1 537 . 1 1 84 84 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 5698 1 538 . 1 1 84 84 ASN HB3 H 1 2.83 0.01 . 2 . . . . . . . . 5698 1 539 . 1 1 84 84 ASN HB2 H 1 2.71 0.01 . 2 . . . . . . . . 5698 1 540 . 1 1 85 85 VAL N N 15 123.2 0.25 . 1 . . . . . . . . 5698 1 541 . 1 1 85 85 VAL H H 1 7.59 0.01 . 1 . . . . . . . . 5698 1 542 . 1 1 85 85 VAL HA H 1 4.04 0.01 . 1 . . . . . . . . 5698 1 543 . 1 1 85 85 VAL HB H 1 2.05 0.01 . 1 . . . . . . . . 5698 1 544 . 1 1 85 85 VAL HG11 H 1 0.83 0.01 . 2 . . . . . . . . 5698 1 545 . 1 1 85 85 VAL HG12 H 1 0.83 0.01 . 2 . . . . . . . . 5698 1 546 . 1 1 85 85 VAL HG13 H 1 0.83 0.01 . 2 . . . . . . . . 5698 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_1 _Coupling_constant_list.Entry_ID 5698 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5698 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 LEU H . . . . 1 1 4 4 LEU HA . . . . 6.62 6.66 . . . . . . . . . . . . 5698 1 2 3JHNHA . 1 1 5 5 ALA H . . . . 1 1 5 5 ALA HA . . . . 5.71 5.77 . . . . . . . . . . . . 5698 1 3 3JHNHA . 1 1 6 6 SER H . . . . 1 1 6 6 SER HA . . . . 7.68 7.69 . . . . . . . . . . . . 5698 1 4 3JHNHA . 1 1 7 7 GLN H . . . . 1 1 7 7 GLN HA . . . . 6.7 6.7 . . . . . . . . . . . . 5698 1 5 3JHNHA . 1 1 8 8 GLY H . . . . 1 1 8 8 GLY HA . . . . 7.6 7.65 . . . . . . . . . . . . 5698 1 6 3JHNHA . 1 1 9 9 GLN H . . . . 1 1 9 9 GLN HA . . . . 7.15 7.15 . . . . . . . . . . . . 5698 1 7 3JHNHA . 1 1 10 10 ASN H . . . . 1 1 10 10 ASN HA . . . . 6.99 7.05 . . . . . . . . . . . . 5698 1 8 3JHNHA . 1 1 11 11 LEU H . . . . 1 1 11 11 LEU HA . . . . 4.98 5.05 . . . . . . . . . . . . 5698 1 9 3JHNHA . 1 1 12 12 SER H . . . . 1 1 12 12 SER HA . . . . 4.67 4.76 . . . . . . . . . . . . 5698 1 10 3JHNHA . 1 1 13 13 THR H . . . . 1 1 13 13 THR HA . . . . 6.72 6.79 . . . . . . . . . . . . 5698 1 11 3JHNHA . 1 1 14 14 VAL H . . . . 1 1 14 14 VAL HA . . . . 6.56 6.63 . . . . . . . . . . . . 5698 1 12 3JHNHA . 1 1 15 15 LEU H . . . . 1 1 15 15 LEU HA . . . . 5.04 5.16 . . . . . . . . . . . . 5698 1 13 3JHNHA . 1 1 16 16 ALA H . . . . 1 1 16 16 ALA HA . . . . 3.46 3.49 . . . . . . . . . . . . 5698 1 14 3JHNHA . 1 1 17 17 ASN H . . . . 1 1 17 17 ASN HA . . . . 8.98 9 . . . . . . . . . . . . 5698 1 15 3JHNHA . 1 1 18 18 LEU H . . . . 1 1 18 18 LEU HA . . . . 8.91 9.03 . . . . . . . . . . . . 5698 1 16 3JHNHA . 1 1 19 19 THR H . . . . 1 1 19 19 THR HA . . . . 6.05 6.07 . . . . . . . . . . . . 5698 1 17 3JHNHA . 1 1 21 21 GLU H . . . . 1 1 21 21 GLU HA . . . . 4.5 4.5 . . . . . . . . . . . . 5698 1 18 3JHNHA . 1 1 22 22 GLN H . . . . 1 1 22 22 GLN HA . . . . 6.36 6.38 . . . . . . . . . . . . 5698 1 19 3JHNHA . 1 1 23 23 GLN H . . . . 1 1 23 23 GLN HA . . . . 3.94 3.95 . . . . . . . . . . . . 5698 1 20 3JHNHA . 1 1 24 24 LYS H . . . . 1 1 24 24 LYS HA . . . . 4.64 4.85 . . . . . . . . . . . . 5698 1 21 3JHNHA . 1 1 25 25 ASN H . . . . 1 1 25 25 ASN HA . . . . 4.95 5.06 . . . . . . . . . . . . 5698 1 22 3JHNHA . 1 1 26 26 VAL H . . . . 1 1 26 26 VAL HA . . . . 4.78 5.15 . . . . . . . . . . . . 5698 1 23 3JHNHA . 1 1 27 27 LEU H . . . . 1 1 27 27 LEU HA . . . . 4.77 4.82 . . . . . . . . . . . . 5698 1 24 3JHNHA . 1 1 28 28 GLY H . . . . 1 1 28 28 GLY HA . . . . 6.54 6.86 . . . . . . . . . . . . 5698 1 25 3JHNHA . 1 1 29 29 GLU H . . . . 1 1 29 29 GLU HA . . . . 6.05 6.08 . . . . . . . . . . . . 5698 1 26 3JHNHA . 1 1 30 30 ARG H . . . . 1 1 30 30 ARG HA . . . . 5.12 5.12 . . . . . . . . . . . . 5698 1 27 3JHNHA . 1 1 31 31 LEU H . . . . 1 1 31 31 LEU HA . . . . 4.62 4.8 . . . . . . . . . . . . 5698 1 28 3JHNHA . 1 1 32 32 TYR H . . . . 1 1 32 32 TYR HA . . . . 2.7 2.75 . . . . . . . . . . . . 5698 1 29 3JHNHA . 1 1 33 33 ASN H . . . . 1 1 33 33 ASN HA . . . . 3.62 3.97 . . . . . . . . . . . . 5698 1 30 3JHNHA . 1 1 34 34 HIS H . . . . 1 1 34 34 HIS HA . . . . 6.8 6.91 . . . . . . . . . . . . 5698 1 31 3JHNHA . 1 1 35 35 ILE H . . . . 1 1 35 35 ILE HA . . . . 5.87 6 . . . . . . . . . . . . 5698 1 32 3JHNHA . 1 1 37 37 ALA H . . . . 1 1 37 37 ALA HA . . . . 5.76 5.81 . . . . . . . . . . . . 5698 1 33 3JHNHA . 1 1 38 38 ILE H . . . . 1 1 38 38 ILE HA . . . . 6.31 6.48 . . . . . . . . . . . . 5698 1 34 3JHNHA . 1 1 39 39 ASN H . . . . 1 1 39 39 ASN HA . . . . 8.35 8.49 . . . . . . . . . . . . 5698 1 35 3JHNHA . 1 1 41 41 ALA H . . . . 1 1 41 41 ALA HA . . . . 5.6 5.81 . . . . . . . . . . . . 5698 1 36 3JHNHA . 1 1 42 42 ALA H . . . . 1 1 42 42 ALA HA . . . . 8.99 9.09 . . . . . . . . . . . . 5698 1 37 3JHNHA . 1 1 43 43 ALA H . . . . 1 1 43 43 ALA HA . . . . 1.76 1.86 . . . . . . . . . . . . 5698 1 38 3JHNHA . 1 1 45 45 LYS H . . . . 1 1 45 45 LYS HA . . . . 4.95 5.14 . . . . . . . . . . . . 5698 1 39 3JHNHA . 1 1 46 46 VAL H . . . . 1 1 46 46 VAL HA . . . . 4.04 4.09 . . . . . . . . . . . . 5698 1 40 3JHNHA . 1 1 47 47 THR H . . . . 1 1 47 47 THR HA . . . . 3.74 3.85 . . . . . . . . . . . . 5698 1 41 3JHNHA . 1 1 48 48 GLY H . . . . 1 1 48 48 GLY HA2 . . . . 3.75 4.09 . . . . . . . . . . . . 5698 1 42 3JHNHA . 1 1 49 49 MET H . . . . 1 1 49 49 MET HA . . . . 5.37 5.42 . . . . . . . . . . . . 5698 1 43 3JHNHA . 1 1 50 50 LEU H . . . . 1 1 50 50 LEU HA . . . . 5.53 5.72 . . . . . . . . . . . . 5698 1 44 3JHNHA . 1 1 51 51 LEU H . . . . 1 1 51 51 LEU HA . . . . 4.39 4.47 . . . . . . . . . . . . 5698 1 45 3JHNHA . 1 1 52 52 GLU H . . . . 1 1 52 52 GLU HA . . . . 7 7.08 . . . . . . . . . . . . 5698 1 46 3JHNHA . 1 1 53 53 MET H . . . . 1 1 53 53 MET HA . . . . 6.57 6.64 . . . . . . . . . . . . 5698 1 47 3JHNHA . 1 1 54 54 ASP H . . . . 1 1 54 54 ASP HA . . . . 4.83 4.96 . . . . . . . . . . . . 5698 1 48 3JHNHA . 1 1 55 55 ASN H . . . . 1 1 55 55 ASN HA . . . . 2.03 2.06 . . . . . . . . . . . . 5698 1 49 3JHNHA . 1 1 56 56 GLY H . . . . 1 1 56 56 GLY HA . . . . 5.92 7.56 . . . . . . . . . . . . 5698 1 50 3JHNHA . 1 1 57 57 GLU H . . . . 1 1 57 57 GLU HA . . . . 6.98 7.04 . . . . . . . . . . . . 5698 1 51 3JHNHA . 1 1 58 58 ILE H . . . . 1 1 58 58 ILE HA . . . . 3.42 3.52 . . . . . . . . . . . . 5698 1 52 3JHNHA . 1 1 59 59 LEU H . . . . 1 1 59 59 LEU HA . . . . 3.62 3.71 . . . . . . . . . . . . 5698 1 53 3JHNHA . 1 1 60 60 ASN H . . . . 1 1 60 60 ASN HA . . . . 4.57 4.67 . . . . . . . . . . . . 5698 1 54 3JHNHA . 1 1 62 62 LEU H . . . . 1 1 62 62 LEU HA . . . . 2.7 2.96 . . . . . . . . . . . . 5698 1 55 3JHNHA . 1 1 63 63 ASP H . . . . 1 1 63 63 ASP HA . . . . 7.51 7.57 . . . . . . . . . . . . 5698 1 56 3JHNHA . 1 1 64 64 THR H . . . . 1 1 64 64 THR HA . . . . 8.01 8.22 . . . . . . . . . . . . 5698 1 57 3JHNHA . 1 1 66 66 GLY H . . . . 1 1 66 66 GLY HA2 . . . . 4.39 4.88 . . . . . . . . . . . . 5698 1 58 3JHNHA . 1 1 67 67 LEU H . . . . 1 1 67 67 LEU HA . . . . 3.43 3.7 . . . . . . . . . . . . 5698 1 59 3JHNHA . 1 1 68 68 LEU H . . . . 1 1 68 68 LEU HA . . . . 2.8 3.34 . . . . . . . . . . . . 5698 1 60 3JHNHA . 1 1 70 70 ALA H . . . . 1 1 70 70 ALA HA . . . . 4.67 4.72 . . . . . . . . . . . . 5698 1 61 3JHNHA . 1 1 71 71 LYS H . . . . 1 1 71 71 LYS HA . . . . 7.73 7.74 . . . . . . . . . . . . 5698 1 62 3JHNHA . 1 1 72 72 VAL H . . . . 1 1 72 72 VAL HA . . . . 4.9 4.9 . . . . . . . . . . . . 5698 1 63 3JHNHA . 1 1 73 73 GLN H . . . . 1 1 73 73 GLN HA . . . . 4.32 4.33 . . . . . . . . . . . . 5698 1 64 3JHNHA . 1 1 74 74 GLU H . . . . 1 1 74 74 GLU HA . . . . 4.11 4.73 . . . . . . . . . . . . 5698 1 65 3JHNHA . 1 1 75 75 ALA H . . . . 1 1 75 75 ALA HA . . . . 4.47 4.64 . . . . . . . . . . . . 5698 1 66 3JHNHA . 1 1 76 76 LEU H . . . . 1 1 76 76 LEU HA . . . . 4.3 4.33 . . . . . . . . . . . . 5698 1 67 3JHNHA . 1 1 77 77 GLU H . . . . 1 1 77 77 GLU HA . . . . 5.38 5.39 . . . . . . . . . . . . 5698 1 68 3JHNHA . 1 1 78 78 VAL H . . . . 1 1 78 78 VAL HA . . . . 5.61 5.62 . . . . . . . . . . . . 5698 1 69 3JHNHA . 1 1 79 79 LEU H . . . . 1 1 79 79 LEU HA . . . . 3.89 4.09 . . . . . . . . . . . . 5698 1 70 3JHNHA . 1 1 80 80 ASN H . . . . 1 1 80 80 ASN HA . . . . 6.33 6.36 . . . . . . . . . . . . 5698 1 71 3JHNHA . 1 1 81 81 ARG H . . . . 1 1 81 81 ARG HA . . . . 6.05 6.08 . . . . . . . . . . . . 5698 1 72 3JHNHA . 1 1 82 82 HIS H . . . . 1 1 82 82 HIS HA . . . . 7.96 8.05 . . . . . . . . . . . . 5698 1 73 3JHNHA . 1 1 84 84 ASN H . . . . 1 1 84 84 ASN HA . . . . 8.17 8.2 . . . . . . . . . . . . 5698 1 74 3JHNHA . 1 1 85 85 VAL H . . . . 1 1 85 85 VAL HA . . . . 9.5 9.57 . . . . . . . . . . . . 5698 1 stop_ save_