data_5131 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5131 _Entry.Title ; Structure, Dynamics and Binding Characteristics of the Second PDZ Domain of PTP-BL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-06 _Entry.Accession_date 2001-09-06 _Entry.Last_release_date . _Entry.Original_release_date . _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 Tine Walma . . . 5131 2 Chris Spronk . A. . 5131 3 Marco Tessari . . . 5131 4 Jan Aelen . . . 5131 5 Jan Schepens . . . 5131 6 Wiljan Hendriks . . . 5131 7 Geerten Vuister . W. . 5131 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5131 coupling_constants 1 5131 RDCs 1 5131 heteronucl_T1_relaxation 1 5131 heteronucl_NOEs 1 5131 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 616 5131 '13C chemical shifts' 355 5131 '15N chemical shifts' 102 5131 'coupling constants' 101 5131 'T1 relaxation values' 78 5131 'residual dipolar couplings' 72 5131 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 . . 2004-02-05 . update BMRB 'More links to related BMRB entries inserted' 5131 2 . . 2004-01-08 . update BMRB 'Links to related BMRB entries inserted' 5131 3 . . 2003-09-29 . update author 'addition of RDC and some chemical shifts' 5131 4 . . 2002-03-11 . original author 'original release' 5131 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6060 'PDZ2 from PTP-BL' 5131 BMRB 6091 'PDZ2 from PTP-BL (complex with NTR)' 5131 BMRB 6092 'PDZ2 from PTP-BL (complex with RIL)' 5131 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5131 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21881810 _Citation.DOI . _Citation.PubMed_ID 11884147 _Citation.Full_citation . _Citation.Title ; Structure, Dynamics and Binding Characteristics of the Second PDZ Domain of PTP-BL ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 316 _Citation.Journal_issue 5 _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 1101 _Citation.Page_last 1110 _Citation.Year 2002 _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 Tine Walma . . . 5131 1 2 Chris Spronk . A. . 5131 1 3 Marco Tessari . . . 5131 1 4 Jan Aelen . . . 5131 1 5 Jan Schepens . . . 5131 1 6 Wiljan Hendriks . . . 5131 1 7 Geerten Vuister . W. . 5131 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID PDZ2 5131 1 PTP-BL 5131 1 FAS 5131 1 LIM 5131 1 'solution structure' 5131 1 dynamics 5131 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PDZ2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PDZ2 _Assembly.Entry_ID 5131 _Assembly.ID 1 _Assembly.Name 'Second PDZ domain of PTP-BL' _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 5131 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 PDZ2 1 $PDZ2 . . . native . . . . . 5131 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1GM1 . 'protein tyrosine phosphatase' . . . . 5131 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Second PDZ domain of PTP-BL' system 5131 1 PDZ2 abbreviation 5131 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signal transduction' 5131 1 'protein:protein interaction' 5131 1 'protein tyrosine phosphatase' 5131 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ2 _Entity.Sf_category entity _Entity.Sf_framecode PDZ2 _Entity.Entry_ID 5131 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein Tyrosine Phosphatase-BAS Like' _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 ; MHHHHHHMKPGDTFEVELAK TDGSLGISVTGGVNTSVRHG GIYVKAIIPKGAAESDGRIH KGDRVLAVNGVSLEGATHKQ AVETLRNTGQVVHLLLEKGQ VP ; _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10837.30 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . GenBank AAC42056 . 'tyrosine phosphatase' . . . . . 92.16 126 98.94 98.94 1.91e-45 . . . . 5131 1 . . GenBank AAC42055 . 'tyrosine phosphatase' . . . . . 92.16 117 98.94 98.94 5.03e-45 . . . . 5131 1 . . PDB 1VJ6 . 'Pdz2 From Ptp-Bl In Complex With The C-Terminal Ligand From The Apc Protein' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 5131 1 . . PDB 1GM1 . 'Second Pdz Domain (Pdz2) Of Ptp-Bl' . . . . . 91.18 94 100.00 100.00 3.18e-45 . . . . 5131 1 . . BMRB 6092 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 5131 1 . . BMRB 6091 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 5131 1 . . BMRB 6060 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 5131 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Protein Tyrosine Phosphatase-BAS Like' common 5131 1 'nonreceptor-type, 13' variant 5131 1 'protein-tyrosine phosphatase rip' variant 5131 1 'phosphoprotein phosphatase' variant 5131 1 protein-tyrosine-phosphatase variant 5131 1 'phosphotyrosine phosphatase' variant 5131 1 PTP-BL abbreviation 5131 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 . MET . 5131 1 2 . HIS . 5131 1 3 . HIS . 5131 1 4 . HIS . 5131 1 5 . HIS . 5131 1 6 . HIS . 5131 1 7 . HIS . 5131 1 8 . MET . 5131 1 9 . LYS . 5131 1 10 . PRO . 5131 1 11 . GLY . 5131 1 12 . ASP . 5131 1 13 . THR . 5131 1 14 . PHE . 5131 1 15 . GLU . 5131 1 16 . VAL . 5131 1 17 . GLU . 5131 1 18 . LEU . 5131 1 19 . ALA . 5131 1 20 . LYS . 5131 1 21 . THR . 5131 1 22 . ASP . 5131 1 23 . GLY . 5131 1 24 . SER . 5131 1 25 . LEU . 5131 1 26 . GLY . 5131 1 27 . ILE . 5131 1 28 . SER . 5131 1 29 . VAL . 5131 1 30 . THR . 5131 1 31 . GLY . 5131 1 32 . GLY . 5131 1 33 . VAL . 5131 1 34 . ASN . 5131 1 35 . THR . 5131 1 36 . SER . 5131 1 37 . VAL . 5131 1 38 . ARG . 5131 1 39 . HIS . 5131 1 40 . GLY . 5131 1 41 . GLY . 5131 1 42 . ILE . 5131 1 43 . TYR . 5131 1 44 . VAL . 5131 1 45 . LYS . 5131 1 46 . ALA . 5131 1 47 . ILE . 5131 1 48 . ILE . 5131 1 49 . PRO . 5131 1 50 . LYS . 5131 1 51 . GLY . 5131 1 52 . ALA . 5131 1 53 . ALA . 5131 1 54 . GLU . 5131 1 55 . SER . 5131 1 56 . ASP . 5131 1 57 . GLY . 5131 1 58 . ARG . 5131 1 59 . ILE . 5131 1 60 . HIS . 5131 1 61 . LYS . 5131 1 62 . GLY . 5131 1 63 . ASP . 5131 1 64 . ARG . 5131 1 65 . VAL . 5131 1 66 . LEU . 5131 1 67 . ALA . 5131 1 68 . VAL . 5131 1 69 . ASN . 5131 1 70 . GLY . 5131 1 71 . VAL . 5131 1 72 . SER . 5131 1 73 . LEU . 5131 1 74 . GLU . 5131 1 75 . GLY . 5131 1 76 . ALA . 5131 1 77 . THR . 5131 1 78 . HIS . 5131 1 79 . LYS . 5131 1 80 . GLN . 5131 1 81 . ALA . 5131 1 82 . VAL . 5131 1 83 . GLU . 5131 1 84 . THR . 5131 1 85 . LEU . 5131 1 86 . ARG . 5131 1 87 . ASN . 5131 1 88 . THR . 5131 1 89 . GLY . 5131 1 90 . GLN . 5131 1 91 . VAL . 5131 1 92 . VAL . 5131 1 93 . HIS . 5131 1 94 . LEU . 5131 1 95 . LEU . 5131 1 96 . LEU . 5131 1 97 . GLU . 5131 1 98 . LYS . 5131 1 99 . GLY . 5131 1 100 . GLN . 5131 1 101 . VAL . 5131 1 102 . PRO . 5131 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 5131 1 . HIS 2 2 5131 1 . HIS 3 3 5131 1 . HIS 4 4 5131 1 . HIS 5 5 5131 1 . HIS 6 6 5131 1 . HIS 7 7 5131 1 . MET 8 8 5131 1 . LYS 9 9 5131 1 . PRO 10 10 5131 1 . GLY 11 11 5131 1 . ASP 12 12 5131 1 . THR 13 13 5131 1 . PHE 14 14 5131 1 . GLU 15 15 5131 1 . VAL 16 16 5131 1 . GLU 17 17 5131 1 . LEU 18 18 5131 1 . ALA 19 19 5131 1 . LYS 20 20 5131 1 . THR 21 21 5131 1 . ASP 22 22 5131 1 . GLY 23 23 5131 1 . SER 24 24 5131 1 . LEU 25 25 5131 1 . GLY 26 26 5131 1 . ILE 27 27 5131 1 . SER 28 28 5131 1 . VAL 29 29 5131 1 . THR 30 30 5131 1 . GLY 31 31 5131 1 . GLY 32 32 5131 1 . VAL 33 33 5131 1 . ASN 34 34 5131 1 . THR 35 35 5131 1 . SER 36 36 5131 1 . VAL 37 37 5131 1 . ARG 38 38 5131 1 . HIS 39 39 5131 1 . GLY 40 40 5131 1 . GLY 41 41 5131 1 . ILE 42 42 5131 1 . TYR 43 43 5131 1 . VAL 44 44 5131 1 . LYS 45 45 5131 1 . ALA 46 46 5131 1 . ILE 47 47 5131 1 . ILE 48 48 5131 1 . PRO 49 49 5131 1 . LYS 50 50 5131 1 . GLY 51 51 5131 1 . ALA 52 52 5131 1 . ALA 53 53 5131 1 . GLU 54 54 5131 1 . SER 55 55 5131 1 . ASP 56 56 5131 1 . GLY 57 57 5131 1 . ARG 58 58 5131 1 . ILE 59 59 5131 1 . HIS 60 60 5131 1 . LYS 61 61 5131 1 . GLY 62 62 5131 1 . ASP 63 63 5131 1 . ARG 64 64 5131 1 . VAL 65 65 5131 1 . LEU 66 66 5131 1 . ALA 67 67 5131 1 . VAL 68 68 5131 1 . ASN 69 69 5131 1 . GLY 70 70 5131 1 . VAL 71 71 5131 1 . SER 72 72 5131 1 . LEU 73 73 5131 1 . GLU 74 74 5131 1 . GLY 75 75 5131 1 . ALA 76 76 5131 1 . THR 77 77 5131 1 . HIS 78 78 5131 1 . LYS 79 79 5131 1 . GLN 80 80 5131 1 . ALA 81 81 5131 1 . VAL 82 82 5131 1 . GLU 83 83 5131 1 . THR 84 84 5131 1 . LEU 85 85 5131 1 . ARG 86 86 5131 1 . ASN 87 87 5131 1 . THR 88 88 5131 1 . GLY 89 89 5131 1 . GLN 90 90 5131 1 . VAL 91 91 5131 1 . VAL 92 92 5131 1 . HIS 93 93 5131 1 . LEU 94 94 5131 1 . LEU 95 95 5131 1 . LEU 96 96 5131 1 . GLU 97 97 5131 1 . LYS 98 98 5131 1 . GLY 99 99 5131 1 . GLN 100 100 5131 1 . VAL 101 101 5131 1 . PRO 102 102 5131 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 5131 _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 $PDZ2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . cytoplasm . . . . . . . . 5131 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 5131 _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 $PDZ2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL27 DE3 . . . . . . . . . . . plasmid . . pET28a . . . 'The protein contains a His tag (MHHHHHHM).' . . 5131 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5131 _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 'Protein Tyrosine Phosphatase-BAS Like' '[U-2H; U-15N; U-13C]' . . 1 $PDZ2 . . 1.3 . . mM . . . . 5131 1 2 K2HPO4/KH2PO4 . . . . . . . 50 . . mM . . . . 5131 1 3 KCl . . . . . . . 50 . . mM . . . . 5131 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 5131 _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 0.2 n/a 5131 1 temperature 298 1 K 5131 1 'ionic strength' 0.1 . M 5131 1 pressure 1 . atm 5131 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5131 _Software.ID 1 _Software.Name nmrPipe _Software.Version 1.8 _Software.Details ; Delaglio 1995, J Biomol NMR 6 277-293. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 5131 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5131 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details ; Bartels et al,1995, J Biomol NMR 5, 1-10. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak integration and assignment' 5131 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5131 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details ; Brunger, AT. (1996) Yale University CHARMm v22 b5 Energy function parameters (parallhdg.pro) version 4.02 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'simulated annealing' 5131 3 'restrained molecular dynamics' 5131 3 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 5131 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5131 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5131 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 5131 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 5131 _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 Varian INOVA . 500 . . . 5131 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5131 1 3 NMR_spectrometer_3 Varian INOVA . 750 . . . 5131 1 4 NMR_spectrometer_4 Bruker DRX . 600 . . . 5131 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 5131 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 2 '3D C(CO)NH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 3 '3D HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 4 '3D HNCACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 5 '3D CBCA(CO)NH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 6 '3D HBCBCA(CO)NH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 7 '3D HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 8 '3D HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 9 '3D HCCH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 10 '3D CCH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 11 '3D 13C NOESY HSQC (aliphatic)' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 12 '3D 13C NOESY HMQC (aromatic)' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 1 13 '3D 15N Noesy HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5131 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 5131 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D HNCA' _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 5131 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D C(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5131 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCO' _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 5131 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5131 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HBCBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNHB' _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HCCH' _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D CCH' _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D 13C NOESY HSQC (aliphatic)' _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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D 13C NOESY HMQC (aromatic)' _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_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5131 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 15N Noesy 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 5131 _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 . . . . . . . . . 5131 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5131 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5131 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5131 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 5131 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 9 9 LYS N N 15 119.592 0.000 . 1 . . . . . . . . 5131 1 2 . 1 1 9 9 LYS H H 1 7.903 0.000 . 1 . . . . . . . . 5131 1 3 . 1 1 9 9 LYS HA H 1 4.390 0.000 . 1 . . . . . . . . 5131 1 4 . 1 1 9 9 LYS HB2 H 1 1.954 0.000 . 1 . . . . . . . . 5131 1 5 . 1 1 9 9 LYS HB3 H 1 1.954 0.000 . 1 . . . . . . . . 5131 1 6 . 1 1 9 9 LYS CA C 13 58.939 0.015 . 1 . . . . . . . . 5131 1 7 . 1 1 10 10 PRO C C 13 177.620 0.000 . 1 . . . . . . . . 5131 1 8 . 1 1 10 10 PRO CD C 13 50.142 0.025 . 1 . . . . . . . . 5131 1 9 . 1 1 10 10 PRO CA C 13 64.473 0.019 . 1 . . . . . . . . 5131 1 10 . 1 1 10 10 PRO HA H 1 3.979 0.000 . 1 . . . . . . . . 5131 1 11 . 1 1 10 10 PRO CB C 13 31.903 0.043 . 1 . . . . . . . . 5131 1 12 . 1 1 10 10 PRO HB2 H 1 2.183 0.000 . 2 . . . . . . . . 5131 1 13 . 1 1 10 10 PRO HB3 H 1 1.853 0.000 . 2 . . . . . . . . 5131 1 14 . 1 1 10 10 PRO CG C 13 28.067 0.046 . 1 . . . . . . . . 5131 1 15 . 1 1 10 10 PRO HG2 H 1 2.180 0.000 . 2 . . . . . . . . 5131 1 16 . 1 1 10 10 PRO HG3 H 1 2.009 0.003 . 2 . . . . . . . . 5131 1 17 . 1 1 10 10 PRO HD2 H 1 3.815 0.003 . 2 . . . . . . . . 5131 1 18 . 1 1 10 10 PRO HD3 H 1 3.569 0.004 . 2 . . . . . . . . 5131 1 19 . 1 1 11 11 GLY N N 15 113.286 0.000 . 1 . . . . . . . . 5131 1 20 . 1 1 11 11 GLY C C 13 174.256 0.000 . 1 . . . . . . . . 5131 1 21 . 1 1 11 11 GLY H H 1 8.852 0.004 . 1 . . . . . . . . 5131 1 22 . 1 1 11 11 GLY CA C 13 45.255 0.007 . 1 . . . . . . . . 5131 1 23 . 1 1 11 11 GLY HA2 H 1 4.395 0.000 . 2 . . . . . . . . 5131 1 24 . 1 1 11 11 GLY HA3 H 1 3.775 0.002 . 2 . . . . . . . . 5131 1 25 . 1 1 12 12 ASP N N 15 121.840 0.000 . 1 . . . . . . . . 5131 1 26 . 1 1 12 12 ASP C C 13 176.751 0.000 . 1 . . . . . . . . 5131 1 27 . 1 1 12 12 ASP H H 1 8.491 0.008 . 1 . . . . . . . . 5131 1 28 . 1 1 12 12 ASP HA H 1 4.842 0.000 . 1 . . . . . . . . 5131 1 29 . 1 1 12 12 ASP CB C 13 41.582 0.002 . 1 . . . . . . . . 5131 1 30 . 1 1 12 12 ASP HB2 H 1 3.028 0.001 . 2 . . . . . . . . 5131 1 31 . 1 1 12 12 ASP HB3 H 1 2.814 0.000 . 2 . . . . . . . . 5131 1 32 . 1 1 13 13 THR N N 15 113.393 0.000 . 1 . . . . . . . . 5131 1 33 . 1 1 13 13 THR H H 1 8.415 0.004 . 1 . . . . . . . . 5131 1 34 . 1 1 13 13 THR CA C 13 60.746 0.036 . 1 . . . . . . . . 5131 1 35 . 1 1 13 13 THR HA H 1 5.665 0.001 . 1 . . . . . . . . 5131 1 36 . 1 1 13 13 THR CB C 13 70.650 0.019 . 1 . . . . . . . . 5131 1 37 . 1 1 13 13 THR HB H 1 4.152 0.000 . 1 . . . . . . . . 5131 1 38 . 1 1 13 13 THR HG21 H 1 1.163 0.000 . 1 . . . . . . . . 5131 1 39 . 1 1 13 13 THR HG22 H 1 1.163 0.000 . 1 . . . . . . . . 5131 1 40 . 1 1 13 13 THR HG23 H 1 1.163 0.000 . 1 . . . . . . . . 5131 1 41 . 1 1 13 13 THR CG2 C 13 21.957 0.026 . 1 . . . . . . . . 5131 1 42 . 1 1 14 14 PHE C C 13 171.468 0.000 . 1 . . . . . . . . 5131 1 43 . 1 1 14 14 PHE N N 15 120.244 0.000 . 1 . . . . . . . . 5131 1 44 . 1 1 14 14 PHE H H 1 9.321 0.000 . 1 . . . . . . . . 5131 1 45 . 1 1 14 14 PHE CA C 13 56.270 0.000 . 1 . . . . . . . . 5131 1 46 . 1 1 14 14 PHE HA H 1 4.997 0.000 . 1 . . . . . . . . 5131 1 47 . 1 1 14 14 PHE CB C 13 40.554 0.018 . 1 . . . . . . . . 5131 1 48 . 1 1 14 14 PHE HB2 H 1 3.180 0.000 . 2 . . . . . . . . 5131 1 49 . 1 1 14 14 PHE HB3 H 1 3.023 0.000 . 2 . . . . . . . . 5131 1 50 . 1 1 14 14 PHE HD1 H 1 6.979 0.012 . 1 . . . . . . . . 5131 1 51 . 1 1 14 14 PHE HD2 H 1 6.979 0.012 . 1 . . . . . . . . 5131 1 52 . 1 1 14 14 PHE HE1 H 1 6.800 0.003 . 1 . . . . . . . . 5131 1 53 . 1 1 14 14 PHE HE2 H 1 6.800 0.003 . 1 . . . . . . . . 5131 1 54 . 1 1 14 14 PHE CD1 C 13 133.753 0.000 . 3 . . . . . . . . 5131 1 55 . 1 1 14 14 PHE CE1 C 13 118.720 0.000 . 3 . . . . . . . . 5131 1 56 . 1 1 15 15 GLU C C 13 176.106 0.000 . 1 . . . . . . . . 5131 1 57 . 1 1 15 15 GLU N N 15 119.816 0.000 . 1 . . . . . . . . 5131 1 58 . 1 1 15 15 GLU H H 1 8.592 0.000 . 1 . . . . . . . . 5131 1 59 . 1 1 15 15 GLU CA C 13 54.071 0.040 . 1 . . . . . . . . 5131 1 60 . 1 1 15 15 GLU HA H 1 5.274 0.000 . 1 . . . . . . . . 5131 1 61 . 1 1 15 15 GLU CB C 13 33.389 0.000 . 1 . . . . . . . . 5131 1 62 . 1 1 15 15 GLU HB2 H 1 1.893 0.000 . 2 . . . . . . . . 5131 1 63 . 1 1 15 15 GLU HB3 H 1 1.863 0.000 . 2 . . . . . . . . 5131 1 64 . 1 1 15 15 GLU CG C 13 37.299 0.020 . 1 . . . . . . . . 5131 1 65 . 1 1 15 15 GLU HG2 H 1 2.183 0.001 . 1 . . . . . . . . 5131 1 66 . 1 1 15 15 GLU HG3 H 1 2.183 0.001 . 1 . . . . . . . . 5131 1 67 . 1 1 16 16 VAL N N 15 119.816 0.000 . 1 . . . . . . . . 5131 1 68 . 1 1 16 16 VAL C C 13 173.393 0.000 . 1 . . . . . . . . 5131 1 69 . 1 1 16 16 VAL H H 1 8.603 0.000 . 1 . . . . . . . . 5131 1 70 . 1 1 16 16 VAL CA C 13 60.893 0.039 . 1 . . . . . . . . 5131 1 71 . 1 1 16 16 VAL HA H 1 4.181 0.000 . 1 . . . . . . . . 5131 1 72 . 1 1 16 16 VAL CB C 13 36.780 0.003 . 1 . . . . . . . . 5131 1 73 . 1 1 16 16 VAL HB H 1 1.707 0.000 . 1 . . . . . . . . 5131 1 74 . 1 1 16 16 VAL CG1 C 13 21.657 0.014 . 1 . . . . . . . . 5131 1 75 . 1 1 16 16 VAL CG2 C 13 22.425 0.021 . 1 . . . . . . . . 5131 1 76 . 1 1 16 16 VAL HG11 H 1 0.853 0.000 . 1 . . . . . . . . 5131 1 77 . 1 1 16 16 VAL HG12 H 1 0.853 0.000 . 1 . . . . . . . . 5131 1 78 . 1 1 16 16 VAL HG13 H 1 0.853 0.000 . 1 . . . . . . . . 5131 1 79 . 1 1 16 16 VAL HG21 H 1 0.806 0.000 . 1 . . . . . . . . 5131 1 80 . 1 1 16 16 VAL HG22 H 1 0.806 0.000 . 1 . . . . . . . . 5131 1 81 . 1 1 16 16 VAL HG23 H 1 0.806 0.000 . 1 . . . . . . . . 5131 1 82 . 1 1 17 17 GLU C C 13 174.699 0.000 . 1 . . . . . . . . 5131 1 83 . 1 1 17 17 GLU N N 15 126.446 0.000 . 1 . . . . . . . . 5131 1 84 . 1 1 17 17 GLU H H 1 7.915 0.001 . 1 . . . . . . . . 5131 1 85 . 1 1 17 17 GLU CA C 13 54.871 0.024 . 1 . . . . . . . . 5131 1 86 . 1 1 17 17 GLU HA H 1 4.977 0.006 . 1 . . . . . . . . 5131 1 87 . 1 1 17 17 GLU CB C 13 30.825 0.009 . 1 . . . . . . . . 5131 1 88 . 1 1 17 17 GLU HB2 H 1 1.845 0.001 . 1 . . . . . . . . 5131 1 89 . 1 1 17 17 GLU HB3 H 1 1.845 0.001 . 1 . . . . . . . . 5131 1 90 . 1 1 17 17 GLU HG2 H 1 1.850 0.004 . 1 . . . . . . . . 5131 1 91 . 1 1 17 17 GLU HG3 H 1 1.850 0.004 . 1 . . . . . . . . 5131 1 92 . 1 1 17 17 GLU CG C 13 37.171 0.025 . 1 . . . . . . . . 5131 1 93 . 1 1 18 18 LEU C C 13 173.996 0.000 . 1 . . . . . . . . 5131 1 94 . 1 1 18 18 LEU N N 15 126.352 0.000 . 1 . . . . . . . . 5131 1 95 . 1 1 18 18 LEU H H 1 8.862 0.000 . 1 . . . . . . . . 5131 1 96 . 1 1 18 18 LEU CA C 13 53.160 0.006 . 1 . . . . . . . . 5131 1 97 . 1 1 18 18 LEU HA H 1 4.674 0.000 . 1 . . . . . . . . 5131 1 98 . 1 1 18 18 LEU CB C 13 46.146 0.018 . 1 . . . . . . . . 5131 1 99 . 1 1 18 18 LEU HB2 H 1 1.393 0.000 . 2 . . . . . . . . 5131 1 100 . 1 1 18 18 LEU HB3 H 1 1.287 0.000 . 2 . . . . . . . . 5131 1 101 . 1 1 18 18 LEU CG C 13 26.418 0.032 . 1 . . . . . . . . 5131 1 102 . 1 1 18 18 LEU HG H 1 1.408 0.000 . 1 . . . . . . . . 5131 1 103 . 1 1 18 18 LEU CD1 C 13 25.052 0.046 . 1 . . . . . . . . 5131 1 104 . 1 1 18 18 LEU HD11 H 1 0.777 0.000 . 1 . . . . . . . . 5131 1 105 . 1 1 18 18 LEU HD12 H 1 0.777 0.000 . 1 . . . . . . . . 5131 1 106 . 1 1 18 18 LEU HD13 H 1 0.777 0.000 . 1 . . . . . . . . 5131 1 107 . 1 1 18 18 LEU HD21 H 1 0.777 0.000 . 1 . . . . . . . . 5131 1 108 . 1 1 18 18 LEU HD22 H 1 0.777 0.000 . 1 . . . . . . . . 5131 1 109 . 1 1 18 18 LEU HD23 H 1 0.777 0.000 . 1 . . . . . . . . 5131 1 110 . 1 1 19 19 ALA C C 13 177.429 0.000 . 1 . . . . . . . . 5131 1 111 . 1 1 19 19 ALA N N 15 126.446 0.000 . 1 . . . . . . . . 5131 1 112 . 1 1 19 19 ALA H H 1 8.473 0.000 . 1 . . . . . . . . 5131 1 113 . 1 1 19 19 ALA CA C 13 49.921 0.015 . 1 . . . . . . . . 5131 1 114 . 1 1 19 19 ALA HA H 1 5.124 0.000 . 1 . . . . . . . . 5131 1 115 . 1 1 19 19 ALA HB1 H 1 1.340 0.000 . 1 . . . . . . . . 5131 1 116 . 1 1 19 19 ALA HB2 H 1 1.340 0.000 . 1 . . . . . . . . 5131 1 117 . 1 1 19 19 ALA HB3 H 1 1.340 0.000 . 1 . . . . . . . . 5131 1 118 . 1 1 19 19 ALA CB C 13 19.462 0.053 . 1 . . . . . . . . 5131 1 119 . 1 1 20 20 LYS C C 13 177.211 0.000 . 1 . . . . . . . . 5131 1 120 . 1 1 20 20 LYS N N 15 120.672 0.000 . 1 . . . . . . . . 5131 1 121 . 1 1 20 20 LYS H H 1 8.480 0.003 . 1 . . . . . . . . 5131 1 122 . 1 1 20 20 LYS CA C 13 57.729 0.020 . 1 . . . . . . . . 5131 1 123 . 1 1 20 20 LYS HA H 1 3.860 0.003 . 1 . . . . . . . . 5131 1 124 . 1 1 20 20 LYS CB C 13 34.434 0.013 . 1 . . . . . . . . 5131 1 125 . 1 1 20 20 LYS HB2 H 1 1.736 0.001 . 2 . . . . . . . . 5131 1 126 . 1 1 20 20 LYS HB3 H 1 1.398 0.000 . 2 . . . . . . . . 5131 1 127 . 1 1 20 20 LYS CG C 13 27.391 0.035 . 1 . . . . . . . . 5131 1 128 . 1 1 20 20 LYS HG2 H 1 1.410 0.000 . 2 . . . . . . . . 5131 1 129 . 1 1 20 20 LYS HG3 H 1 0.813 0.000 . 2 . . . . . . . . 5131 1 130 . 1 1 20 20 LYS CD C 13 30.034 0.016 . 1 . . . . . . . . 5131 1 131 . 1 1 20 20 LYS HD2 H 1 1.485 0.000 . 2 . . . . . . . . 5131 1 132 . 1 1 20 20 LYS HD3 H 1 1.243 0.000 . 2 . . . . . . . . 5131 1 133 . 1 1 20 20 LYS CE C 13 42.426 0.022 . 1 . . . . . . . . 5131 1 134 . 1 1 20 20 LYS HE2 H 1 2.842 0.000 . 2 . . . . . . . . 5131 1 135 . 1 1 20 20 LYS HE3 H 1 2.788 0.002 . 2 . . . . . . . . 5131 1 136 . 1 1 21 21 THR C C 13 174.733 0.000 . 1 . . . . . . . . 5131 1 137 . 1 1 21 21 THR N N 15 114.167 0.000 . 1 . . . . . . . . 5131 1 138 . 1 1 21 21 THR H H 1 8.092 0.000 . 1 . . . . . . . . 5131 1 139 . 1 1 21 21 THR CA C 13 61.051 0.019 . 1 . . . . . . . . 5131 1 140 . 1 1 21 21 THR HA H 1 4.520 0.000 . 1 . . . . . . . . 5131 1 141 . 1 1 21 21 THR HG21 H 1 1.216 0.000 . 1 . . . . . . . . 5131 1 142 . 1 1 21 21 THR HG22 H 1 1.216 0.000 . 1 . . . . . . . . 5131 1 143 . 1 1 21 21 THR HG23 H 1 1.216 0.000 . 1 . . . . . . . . 5131 1 144 . 1 1 21 21 THR CG2 C 13 22.001 0.001 . 1 . . . . . . . . 5131 1 145 . 1 1 22 22 ASP C C 13 176.558 0.000 . 1 . . . . . . . . 5131 1 146 . 1 1 22 22 ASP N N 15 126.024 0.000 . 1 . . . . . . . . 5131 1 147 . 1 1 22 22 ASP H H 1 9.394 0.000 . 1 . . . . . . . . 5131 1 148 . 1 1 22 22 ASP CA C 13 55.303 0.008 . 1 . . . . . . . . 5131 1 149 . 1 1 22 22 ASP HA H 1 4.326 0.000 . 1 . . . . . . . . 5131 1 150 . 1 1 22 22 ASP CB C 13 39.886 0.000 . 1 . . . . . . . . 5131 1 151 . 1 1 22 22 ASP HB2 H 1 2.930 0.000 . 2 . . . . . . . . 5131 1 152 . 1 1 22 22 ASP HB3 H 1 2.661 0.000 . 2 . . . . . . . . 5131 1 153 . 1 1 23 23 GLY N N 15 102.795 0.000 . 1 . . . . . . . . 5131 1 154 . 1 1 23 23 GLY C C 13 174.297 0.000 . 1 . . . . . . . . 5131 1 155 . 1 1 23 23 GLY H H 1 8.725 0.000 . 1 . . . . . . . . 5131 1 156 . 1 1 23 23 GLY CA C 13 45.901 0.008 . 1 . . . . . . . . 5131 1 157 . 1 1 23 23 GLY HA2 H 1 4.164 0.000 . 2 . . . . . . . . 5131 1 158 . 1 1 23 23 GLY HA3 H 1 3.665 0.000 . 2 . . . . . . . . 5131 1 159 . 1 1 24 24 SER N N 15 113.881 0.000 . 1 . . . . . . . . 5131 1 160 . 1 1 24 24 SER H H 1 8.022 0.000 . 1 . . . . . . . . 5131 1 161 . 1 1 24 24 SER HA H 1 5.041 0.000 . 1 . . . . . . . . 5131 1 162 . 1 1 25 25 LEU C C 13 177.178 0.000 . 1 . . . . . . . . 5131 1 163 . 1 1 25 25 LEU CA C 13 55.758 0.043 . 1 . . . . . . . . 5131 1 164 . 1 1 25 25 LEU HA H 1 4.295 0.004 . 1 . . . . . . . . 5131 1 165 . 1 1 25 25 LEU CB C 13 43.316 0.021 . 1 . . . . . . . . 5131 1 166 . 1 1 25 25 LEU HB2 H 1 1.829 0.002 . 2 . . . . . . . . 5131 1 167 . 1 1 25 25 LEU HB3 H 1 1.453 0.001 . 2 . . . . . . . . 5131 1 168 . 1 1 25 25 LEU CG C 13 25.946 0.029 . 1 . . . . . . . . 5131 1 169 . 1 1 25 25 LEU HG H 1 0.866 0.001 . 1 . . . . . . . . 5131 1 170 . 1 1 25 25 LEU CD1 C 13 23.461 0.052 . 1 . . . . . . . . 5131 1 171 . 1 1 25 25 LEU HD11 H 1 0.698 0.000 . 1 . . . . . . . . 5131 1 172 . 1 1 25 25 LEU HD12 H 1 0.698 0.000 . 1 . . . . . . . . 5131 1 173 . 1 1 25 25 LEU HD13 H 1 0.698 0.000 . 1 . . . . . . . . 5131 1 174 . 1 1 25 25 LEU HD21 H 1 0.698 0.000 . 1 . . . . . . . . 5131 1 175 . 1 1 25 25 LEU HD22 H 1 0.698 0.000 . 1 . . . . . . . . 5131 1 176 . 1 1 25 25 LEU HD23 H 1 0.698 0.000 . 1 . . . . . . . . 5131 1 177 . 1 1 26 26 GLY C C 13 176.106 0.000 . 1 . . . . . . . . 5131 1 178 . 1 1 26 26 GLY N N 15 105.611 0.000 . 1 . . . . . . . . 5131 1 179 . 1 1 26 26 GLY H H 1 8.859 0.000 . 1 . . . . . . . . 5131 1 180 . 1 1 26 26 GLY CA C 13 46.688 0.010 . 1 . . . . . . . . 5131 1 181 . 1 1 26 26 GLY HA2 H 1 4.231 0.000 . 2 . . . . . . . . 5131 1 182 . 1 1 26 26 GLY HA3 H 1 3.863 0.000 . 2 . . . . . . . . 5131 1 183 . 1 1 27 27 ILE C C 13 174.130 0.000 . 1 . . . . . . . . 5131 1 184 . 1 1 27 27 ILE N N 15 115.023 0.000 . 1 . . . . . . . . 5131 1 185 . 1 1 27 27 ILE H H 1 7.581 0.000 . 1 . . . . . . . . 5131 1 186 . 1 1 27 27 ILE CA C 13 59.661 0.007 . 1 . . . . . . . . 5131 1 187 . 1 1 27 27 ILE HA H 1 5.024 0.004 . 1 . . . . . . . . 5131 1 188 . 1 1 27 27 ILE CB C 13 42.710 0.000 . 1 . . . . . . . . 5131 1 189 . 1 1 27 27 ILE HB H 1 1.600 0.006 . 1 . . . . . . . . 5131 1 190 . 1 1 27 27 ILE HG21 H 1 0.716 0.000 . 1 . . . . . . . . 5131 1 191 . 1 1 27 27 ILE HG22 H 1 0.716 0.000 . 1 . . . . . . . . 5131 1 192 . 1 1 27 27 ILE HG23 H 1 0.716 0.000 . 1 . . . . . . . . 5131 1 193 . 1 1 27 27 ILE CG2 C 13 18.426 0.030 . 1 . . . . . . . . 5131 1 194 . 1 1 27 27 ILE CG1 C 13 25.938 0.037 . 1 . . . . . . . . 5131 1 195 . 1 1 27 27 ILE HG12 H 1 1.388 0.000 . 2 . . . . . . . . 5131 1 196 . 1 1 27 27 ILE HG13 H 1 0.662 0.000 . 2 . . . . . . . . 5131 1 197 . 1 1 27 27 ILE HD11 H 1 0.550 0.000 . 1 . . . . . . . . 5131 1 198 . 1 1 27 27 ILE HD12 H 1 0.550 0.000 . 1 . . . . . . . . 5131 1 199 . 1 1 27 27 ILE HD13 H 1 0.550 0.000 . 1 . . . . . . . . 5131 1 200 . 1 1 27 27 ILE CD1 C 13 13.050 0.000 . 1 . . . . . . . . 5131 1 201 . 1 1 28 28 SER C C 13 175.352 0.000 . 1 . . . . . . . . 5131 1 202 . 1 1 28 28 SER N N 15 119.294 0.000 . 1 . . . . . . . . 5131 1 203 . 1 1 28 28 SER H H 1 8.483 0.000 . 1 . . . . . . . . 5131 1 204 . 1 1 28 28 SER CA C 13 56.258 0.021 . 1 . . . . . . . . 5131 1 205 . 1 1 28 28 SER HA H 1 5.076 0.000 . 1 . . . . . . . . 5131 1 206 . 1 1 28 28 SER CB C 13 65.135 0.024 . 1 . . . . . . . . 5131 1 207 . 1 1 28 28 SER HB2 H 1 3.845 0.000 . 1 . . . . . . . . 5131 1 208 . 1 1 28 28 SER HB3 H 1 3.845 0.000 . 1 . . . . . . . . 5131 1 209 . 1 1 29 29 VAL C C 13 174.616 0.000 . 1 . . . . . . . . 5131 1 210 . 1 1 29 29 VAL N N 15 117.230 0.000 . 1 . . . . . . . . 5131 1 211 . 1 1 29 29 VAL H H 1 9.194 0.000 . 1 . . . . . . . . 5131 1 212 . 1 1 29 29 VAL CA C 13 59.333 0.030 . 1 . . . . . . . . 5131 1 213 . 1 1 29 29 VAL HA H 1 5.514 0.003 . 1 . . . . . . . . 5131 1 214 . 1 1 29 29 VAL CB C 13 35.369 0.005 . 1 . . . . . . . . 5131 1 215 . 1 1 29 29 VAL HB H 1 2.149 0.001 . 1 . . . . . . . . 5131 1 216 . 1 1 29 29 VAL HG11 H 1 0.587 0.000 . 2 . . . . . . . . 5131 1 217 . 1 1 29 29 VAL HG12 H 1 0.587 0.000 . 2 . . . . . . . . 5131 1 218 . 1 1 29 29 VAL HG13 H 1 0.587 0.000 . 2 . . . . . . . . 5131 1 219 . 1 1 29 29 VAL HG21 H 1 0.646 0.000 . 2 . . . . . . . . 5131 1 220 . 1 1 29 29 VAL HG22 H 1 0.646 0.000 . 2 . . . . . . . . 5131 1 221 . 1 1 29 29 VAL HG23 H 1 0.646 0.000 . 2 . . . . . . . . 5131 1 222 . 1 1 29 29 VAL CG1 C 13 21.386 0.000 . 1 . . . . . . . . 5131 1 223 . 1 1 29 29 VAL CG2 C 13 17.292 0.019 . 1 . . . . . . . . 5131 1 224 . 1 1 30 30 THR C C 13 171.786 0.000 . 1 . . . . . . . . 5131 1 225 . 1 1 30 30 THR N N 15 116.069 0.000 . 1 . . . . . . . . 5131 1 226 . 1 1 30 30 THR H H 1 9.292 0.000 . 1 . . . . . . . . 5131 1 227 . 1 1 30 30 THR HA H 1 4.761 0.000 . 1 . . . . . . . . 5131 1 228 . 1 1 30 30 THR CB C 13 70.493 0.010 . 1 . . . . . . . . 5131 1 229 . 1 1 30 30 THR HB H 1 3.918 0.000 . 1 . . . . . . . . 5131 1 230 . 1 1 30 30 THR HG21 H 1 1.123 0.000 . 1 . . . . . . . . 5131 1 231 . 1 1 30 30 THR HG22 H 1 1.123 0.000 . 1 . . . . . . . . 5131 1 232 . 1 1 30 30 THR HG23 H 1 1.123 0.000 . 1 . . . . . . . . 5131 1 233 . 1 1 30 30 THR CG2 C 13 18.992 0.017 . 1 . . . . . . . . 5131 1 234 . 1 1 31 31 GLY C C 13 174.364 0.000 . 1 . . . . . . . . 5131 1 235 . 1 1 31 31 GLY N N 15 112.168 0.000 . 1 . . . . . . . . 5131 1 236 . 1 1 31 31 GLY H H 1 8.441 0.001 . 1 . . . . . . . . 5131 1 237 . 1 1 31 31 GLY CA C 13 44.680 0.018 . 1 . . . . . . . . 5131 1 238 . 1 1 31 31 GLY HA2 H 1 5.325 0.000 . 2 . . . . . . . . 5131 1 239 . 1 1 31 31 GLY HA3 H 1 4.133 0.002 . 2 . . . . . . . . 5131 1 240 . 1 1 32 32 GLY C C 13 176.357 0.000 . 1 . . . . . . . . 5131 1 241 . 1 1 32 32 GLY N N 15 107.313 0.000 . 1 . . . . . . . . 5131 1 242 . 1 1 32 32 GLY H H 1 7.547 0.003 . 1 . . . . . . . . 5131 1 243 . 1 1 32 32 GLY CA C 13 43.840 0.000 . 1 . . . . . . . . 5131 1 244 . 1 1 32 32 GLY HA2 H 1 4.583 0.000 . 2 . . . . . . . . 5131 1 245 . 1 1 32 32 GLY HA3 H 1 3.783 0.000 . 2 . . . . . . . . 5131 1 246 . 1 1 33 33 VAL C C 13 175.771 0.000 . 1 . . . . . . . . 5131 1 247 . 1 1 33 33 VAL N N 15 117.139 0.000 . 1 . . . . . . . . 5131 1 248 . 1 1 33 33 VAL H H 1 8.193 0.000 . 1 . . . . . . . . 5131 1 249 . 1 1 33 33 VAL CA C 13 63.809 0.007 . 1 . . . . . . . . 5131 1 250 . 1 1 33 33 VAL HA H 1 4.161 0.000 . 1 . . . . . . . . 5131 1 251 . 1 1 33 33 VAL CB C 13 31.976 0.000 . 1 . . . . . . . . 5131 1 252 . 1 1 33 33 VAL HB H 1 2.128 0.000 . 1 . . . . . . . . 5131 1 253 . 1 1 33 33 VAL HG11 H 1 0.942 0.000 . 2 . . . . . . . . 5131 1 254 . 1 1 33 33 VAL HG12 H 1 0.942 0.000 . 2 . . . . . . . . 5131 1 255 . 1 1 33 33 VAL HG13 H 1 0.942 0.000 . 2 . . . . . . . . 5131 1 256 . 1 1 33 33 VAL HG21 H 1 0.884 0.000 . 2 . . . . . . . . 5131 1 257 . 1 1 33 33 VAL HG22 H 1 0.884 0.000 . 2 . . . . . . . . 5131 1 258 . 1 1 33 33 VAL HG23 H 1 0.884 0.000 . 2 . . . . . . . . 5131 1 259 . 1 1 33 33 VAL CG1 C 13 21.296 0.020 . 1 . . . . . . . . 5131 1 260 . 1 1 33 33 VAL CG2 C 13 19.836 0.014 . 1 . . . . . . . . 5131 1 261 . 1 1 34 34 ASN C C 13 174.850 0.000 . 1 . . . . . . . . 5131 1 262 . 1 1 34 34 ASN N N 15 118.099 0.000 . 1 . . . . . . . . 5131 1 263 . 1 1 34 34 ASN H H 1 8.856 0.000 . 1 . . . . . . . . 5131 1 264 . 1 1 34 34 ASN HA H 1 4.810 0.000 . 1 . . . . . . . . 5131 1 265 . 1 1 34 34 ASN CB C 13 37.703 0.015 . 1 . . . . . . . . 5131 1 266 . 1 1 34 34 ASN HB2 H 1 3.101 0.002 . 2 . . . . . . . . 5131 1 267 . 1 1 34 34 ASN HB3 H 1 2.885 0.001 . 2 . . . . . . . . 5131 1 268 . 1 1 35 35 THR N N 15 111.692 0.000 . 1 . . . . . . . . 5131 1 269 . 1 1 35 35 THR H H 1 7.892 0.001 . 1 . . . . . . . . 5131 1 270 . 1 1 35 35 THR CA C 13 61.704 0.000 . 1 . . . . . . . . 5131 1 271 . 1 1 35 35 THR HA H 1 4.726 0.014 . 1 . . . . . . . . 5131 1 272 . 1 1 35 35 THR CB C 13 70.816 0.000 . 1 . . . . . . . . 5131 1 273 . 1 1 35 35 THR HB H 1 4.454 0.002 . 1 . . . . . . . . 5131 1 274 . 1 1 35 35 THR HG21 H 1 1.106 0.004 . 1 . . . . . . . . 5131 1 275 . 1 1 35 35 THR HG22 H 1 1.106 0.004 . 1 . . . . . . . . 5131 1 276 . 1 1 35 35 THR HG23 H 1 1.106 0.004 . 1 . . . . . . . . 5131 1 277 . 1 1 35 35 THR CG2 C 13 21.445 0.000 . 1 . . . . . . . . 5131 1 278 . 1 1 36 36 SER C C 13 174.927 0.000 . 1 . . . . . . . . 5131 1 279 . 1 1 36 36 SER CA C 13 58.352 0.028 . 1 . . . . . . . . 5131 1 280 . 1 1 36 36 SER HA H 1 4.559 0.000 . 1 . . . . . . . . 5131 1 281 . 1 1 36 36 SER CB C 13 63.564 0.023 . 1 . . . . . . . . 5131 1 282 . 1 1 36 36 SER HB2 H 1 4.035 0.000 . 2 . . . . . . . . 5131 1 283 . 1 1 36 36 SER HB3 H 1 3.906 0.000 . 2 . . . . . . . . 5131 1 284 . 1 1 37 37 VAL C C 13 176.591 0.000 . 1 . . . . . . . . 5131 1 285 . 1 1 37 37 VAL N N 15 118.638 0.000 . 1 . . . . . . . . 5131 1 286 . 1 1 37 37 VAL H H 1 7.632 0.000 . 1 . . . . . . . . 5131 1 287 . 1 1 37 37 VAL CA C 13 62.104 0.011 . 1 . . . . . . . . 5131 1 288 . 1 1 37 37 VAL HA H 1 4.108 0.000 . 1 . . . . . . . . 5131 1 289 . 1 1 37 37 VAL CB C 13 32.533 0.021 . 1 . . . . . . . . 5131 1 290 . 1 1 37 37 VAL HB H 1 2.160 0.000 . 1 . . . . . . . . 5131 1 291 . 1 1 37 37 VAL HG11 H 1 1.080 0.004 . 1 . . . . . . . . 5131 1 292 . 1 1 37 37 VAL HG12 H 1 1.080 0.004 . 1 . . . . . . . . 5131 1 293 . 1 1 37 37 VAL HG13 H 1 1.080 0.004 . 1 . . . . . . . . 5131 1 294 . 1 1 37 37 VAL HG21 H 1 0.995 0.000 . 1 . . . . . . . . 5131 1 295 . 1 1 37 37 VAL HG22 H 1 0.995 0.000 . 1 . . . . . . . . 5131 1 296 . 1 1 37 37 VAL HG23 H 1 0.995 0.000 . 1 . . . . . . . . 5131 1 297 . 1 1 37 37 VAL CG1 C 13 20.615 0.000 . 1 . . . . . . . . 5131 1 298 . 1 1 37 37 VAL CG2 C 13 21.242 0.000 . 1 . . . . . . . . 5131 1 299 . 1 1 38 38 ARG N N 15 124.740 0.000 . 1 . . . . . . . . 5131 1 300 . 1 1 38 38 ARG H H 1 8.522 0.000 . 1 . . . . . . . . 5131 1 301 . 1 1 38 38 ARG HA H 1 4.097 0.000 . 1 . . . . . . . . 5131 1 302 . 1 1 39 39 HIS C C 13 175.185 0.000 . 1 . . . . . . . . 5131 1 303 . 1 1 39 39 HIS CA C 13 56.734 0.000 . 1 . . . . . . . . 5131 1 304 . 1 1 39 39 HIS HA H 1 4.605 0.003 . 1 . . . . . . . . 5131 1 305 . 1 1 39 39 HIS CB C 13 29.122 0.011 . 1 . . . . . . . . 5131 1 306 . 1 1 39 39 HIS HB2 H 1 3.390 0.000 . 2 . . . . . . . . 5131 1 307 . 1 1 39 39 HIS HB3 H 1 3.272 0.011 . 2 . . . . . . . . 5131 1 308 . 1 1 39 39 HIS ND1 N 15 206.069 0.000 . 1 . . . . . . . . 5131 1 309 . 1 1 39 39 HIS CD2 C 13 120.032 0.000 . 1 . . . . . . . . 5131 1 310 . 1 1 39 39 HIS CE1 C 13 137.638 0.000 . 1 . . . . . . . . 5131 1 311 . 1 1 39 39 HIS NE2 N 15 177.889 0.000 . 1 . . . . . . . . 5131 1 312 . 1 1 39 39 HIS HD2 H 1 7.054 0.000 . 1 . . . . . . . . 5131 1 313 . 1 1 39 39 HIS HE1 H 1 8.144 0.000 . 1 . . . . . . . . 5131 1 314 . 1 1 40 40 GLY C C 13 174.616 0.000 . 1 . . . . . . . . 5131 1 315 . 1 1 40 40 GLY N N 15 109.539 0.000 . 1 . . . . . . . . 5131 1 316 . 1 1 40 40 GLY H H 1 8.502 0.000 . 1 . . . . . . . . 5131 1 317 . 1 1 40 40 GLY CA C 13 46.649 0.016 . 1 . . . . . . . . 5131 1 318 . 1 1 40 40 GLY HA2 H 1 3.940 0.010 . 2 . . . . . . . . 5131 1 319 . 1 1 40 40 GLY HA3 H 1 3.792 0.001 . 2 . . . . . . . . 5131 1 320 . 1 1 41 41 GLY C C 13 170.630 0.000 . 1 . . . . . . . . 5131 1 321 . 1 1 41 41 GLY N N 15 105.471 0.000 . 1 . . . . . . . . 5131 1 322 . 1 1 41 41 GLY H H 1 7.859 0.000 . 1 . . . . . . . . 5131 1 323 . 1 1 41 41 GLY CA C 13 44.535 0.002 . 1 . . . . . . . . 5131 1 324 . 1 1 41 41 GLY HA2 H 1 3.956 0.002 . 2 . . . . . . . . 5131 1 325 . 1 1 41 41 GLY HA3 H 1 3.407 0.000 . 2 . . . . . . . . 5131 1 326 . 1 1 42 42 ILE C C 13 174.716 0.000 . 1 . . . . . . . . 5131 1 327 . 1 1 42 42 ILE N N 15 119.728 0.000 . 1 . . . . . . . . 5131 1 328 . 1 1 42 42 ILE H H 1 8.391 0.000 . 1 . . . . . . . . 5131 1 329 . 1 1 42 42 ILE HA H 1 4.756 0.000 . 1 . . . . . . . . 5131 1 330 . 1 1 42 42 ILE CB C 13 35.769 0.005 . 1 . . . . . . . . 5131 1 331 . 1 1 42 42 ILE HB H 1 2.129 0.000 . 1 . . . . . . . . 5131 1 332 . 1 1 42 42 ILE HG21 H 1 0.601 0.002 . 1 . . . . . . . . 5131 1 333 . 1 1 42 42 ILE HG22 H 1 0.601 0.002 . 1 . . . . . . . . 5131 1 334 . 1 1 42 42 ILE HG23 H 1 0.601 0.002 . 1 . . . . . . . . 5131 1 335 . 1 1 42 42 ILE CG2 C 13 16.684 0.019 . 1 . . . . . . . . 5131 1 336 . 1 1 42 42 ILE CG1 C 13 25.960 0.017 . 1 . . . . . . . . 5131 1 337 . 1 1 42 42 ILE HG12 H 1 1.791 0.000 . 2 . . . . . . . . 5131 1 338 . 1 1 42 42 ILE HG13 H 1 1.122 0.004 . 2 . . . . . . . . 5131 1 339 . 1 1 42 42 ILE HD11 H 1 0.527 0.003 . 1 . . . . . . . . 5131 1 340 . 1 1 42 42 ILE HD12 H 1 0.527 0.003 . 1 . . . . . . . . 5131 1 341 . 1 1 42 42 ILE HD13 H 1 0.527 0.003 . 1 . . . . . . . . 5131 1 342 . 1 1 42 42 ILE CD1 C 13 9.026 0.005 . 1 . . . . . . . . 5131 1 343 . 1 1 43 43 TYR C C 13 176.123 0.000 . 1 . . . . . . . . 5131 1 344 . 1 1 43 43 TYR N N 15 123.305 0.000 . 1 . . . . . . . . 5131 1 345 . 1 1 43 43 TYR H H 1 8.961 0.000 . 1 . . . . . . . . 5131 1 346 . 1 1 43 43 TYR CA C 13 55.846 0.018 . 1 . . . . . . . . 5131 1 347 . 1 1 43 43 TYR HA H 1 5.332 0.000 . 1 . . . . . . . . 5131 1 348 . 1 1 43 43 TYR CB C 13 42.432 0.015 . 1 . . . . . . . . 5131 1 349 . 1 1 43 43 TYR HB2 H 1 2.660 0.000 . 2 . . . . . . . . 5131 1 350 . 1 1 43 43 TYR HB3 H 1 2.461 0.000 . 2 . . . . . . . . 5131 1 351 . 1 1 43 43 TYR HE1 H 1 6.836 0.000 . 1 . . . . . . . . 5131 1 352 . 1 1 43 43 TYR HE2 H 1 6.836 0.000 . 1 . . . . . . . . 5131 1 353 . 1 1 43 43 TYR HD1 H 1 6.965 0.000 . 1 . . . . . . . . 5131 1 354 . 1 1 43 43 TYR HD2 H 1 6.965 0.000 . 1 . . . . . . . . 5131 1 355 . 1 1 43 43 TYR CD1 C 13 133.753 0.000 . 3 . . . . . . . . 5131 1 356 . 1 1 43 43 TYR CE1 C 13 117.354 0.000 . 3 . . . . . . . . 5131 1 357 . 1 1 44 44 VAL C C 13 175.989 0.000 . 1 . . . . . . . . 5131 1 358 . 1 1 44 44 VAL N N 15 120.449 0.000 . 1 . . . . . . . . 5131 1 359 . 1 1 44 44 VAL H H 1 9.281 0.000 . 1 . . . . . . . . 5131 1 360 . 1 1 44 44 VAL CA C 13 64.342 0.021 . 1 . . . . . . . . 5131 1 361 . 1 1 44 44 VAL HA H 1 3.849 0.001 . 1 . . . . . . . . 5131 1 362 . 1 1 44 44 VAL CB C 13 31.518 0.017 . 1 . . . . . . . . 5131 1 363 . 1 1 44 44 VAL HB H 1 2.306 0.004 . 1 . . . . . . . . 5131 1 364 . 1 1 44 44 VAL HG11 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 365 . 1 1 44 44 VAL HG12 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 366 . 1 1 44 44 VAL HG13 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 367 . 1 1 44 44 VAL HG21 H 1 0.717 0.003 . 1 . . . . . . . . 5131 1 368 . 1 1 44 44 VAL HG22 H 1 0.717 0.003 . 1 . . . . . . . . 5131 1 369 . 1 1 44 44 VAL HG23 H 1 0.717 0.003 . 1 . . . . . . . . 5131 1 370 . 1 1 44 44 VAL CG1 C 13 21.155 0.000 . 1 . . . . . . . . 5131 1 371 . 1 1 44 44 VAL CG2 C 13 21.807 0.000 . 1 . . . . . . . . 5131 1 372 . 1 1 45 45 LYS C C 13 174.800 0.000 . 1 . . . . . . . . 5131 1 373 . 1 1 45 45 LYS N N 15 134.727 0.000 . 1 . . . . . . . . 5131 1 374 . 1 1 45 45 LYS H H 1 9.569 0.002 . 1 . . . . . . . . 5131 1 375 . 1 1 45 45 LYS CA C 13 57.041 0.058 . 1 . . . . . . . . 5131 1 376 . 1 1 45 45 LYS HA H 1 4.286 0.000 . 1 . . . . . . . . 5131 1 377 . 1 1 45 45 LYS CB C 13 34.068 0.026 . 1 . . . . . . . . 5131 1 378 . 1 1 45 45 LYS HB2 H 1 1.636 0.000 . 2 . . . . . . . . 5131 1 379 . 1 1 45 45 LYS HB3 H 1 1.486 0.000 . 2 . . . . . . . . 5131 1 380 . 1 1 45 45 LYS CG C 13 24.800 0.036 . 1 . . . . . . . . 5131 1 381 . 1 1 45 45 LYS HG2 H 1 1.384 0.000 . 2 . . . . . . . . 5131 1 382 . 1 1 45 45 LYS HG3 H 1 1.248 0.000 . 2 . . . . . . . . 5131 1 383 . 1 1 45 45 LYS CD C 13 29.619 0.028 . 1 . . . . . . . . 5131 1 384 . 1 1 45 45 LYS HD2 H 1 1.634 0.000 . 2 . . . . . . . . 5131 1 385 . 1 1 45 45 LYS HD3 H 1 1.551 0.000 . 2 . . . . . . . . 5131 1 386 . 1 1 45 45 LYS CE C 13 42.145 0.000 . 1 . . . . . . . . 5131 1 387 . 1 1 45 45 LYS HE2 H 1 2.956 0.000 . 2 . . . . . . . . 5131 1 388 . 1 1 45 45 LYS HE3 H 1 2.946 0.000 . 2 . . . . . . . . 5131 1 389 . 1 1 46 46 ALA C C 13 174.549 0.000 . 1 . . . . . . . . 5131 1 390 . 1 1 46 46 ALA N N 15 117.308 0.000 . 1 . . . . . . . . 5131 1 391 . 1 1 46 46 ALA H H 1 7.514 0.000 . 1 . . . . . . . . 5131 1 392 . 1 1 46 46 ALA CA C 13 51.548 0.026 . 1 . . . . . . . . 5131 1 393 . 1 1 46 46 ALA HA H 1 4.501 0.000 . 1 . . . . . . . . 5131 1 394 . 1 1 46 46 ALA HB1 H 1 1.271 0.000 . 1 . . . . . . . . 5131 1 395 . 1 1 46 46 ALA HB2 H 1 1.271 0.000 . 1 . . . . . . . . 5131 1 396 . 1 1 46 46 ALA HB3 H 1 1.271 0.000 . 1 . . . . . . . . 5131 1 397 . 1 1 46 46 ALA CB C 13 22.220 0.000 . 1 . . . . . . . . 5131 1 398 . 1 1 47 47 ILE C C 13 176.106 0.000 . 1 . . . . . . . . 5131 1 399 . 1 1 47 47 ILE N N 15 121.140 0.000 . 1 . . . . . . . . 5131 1 400 . 1 1 47 47 ILE H H 1 8.591 0.000 . 1 . . . . . . . . 5131 1 401 . 1 1 47 47 ILE CA C 13 57.740 0.022 . 1 . . . . . . . . 5131 1 402 . 1 1 47 47 ILE HA H 1 4.400 0.007 . 1 . . . . . . . . 5131 1 403 . 1 1 47 47 ILE CB C 13 36.638 0.032 . 1 . . . . . . . . 5131 1 404 . 1 1 47 47 ILE HB H 1 2.028 0.002 . 1 . . . . . . . . 5131 1 405 . 1 1 47 47 ILE HG21 H 1 0.792 0.000 . 1 . . . . . . . . 5131 1 406 . 1 1 47 47 ILE HG22 H 1 0.792 0.000 . 1 . . . . . . . . 5131 1 407 . 1 1 47 47 ILE HG23 H 1 0.792 0.000 . 1 . . . . . . . . 5131 1 408 . 1 1 47 47 ILE CG2 C 13 17.655 0.017 . 1 . . . . . . . . 5131 1 409 . 1 1 47 47 ILE CG1 C 13 25.762 0.000 . 1 . . . . . . . . 5131 1 410 . 1 1 47 47 ILE HG12 H 1 1.426 0.000 . 2 . . . . . . . . 5131 1 411 . 1 1 47 47 ILE HG13 H 1 1.277 0.000 . 2 . . . . . . . . 5131 1 412 . 1 1 47 47 ILE HD11 H 1 0.509 0.004 . 1 . . . . . . . . 5131 1 413 . 1 1 47 47 ILE HD12 H 1 0.509 0.004 . 1 . . . . . . . . 5131 1 414 . 1 1 47 47 ILE HD13 H 1 0.509 0.004 . 1 . . . . . . . . 5131 1 415 . 1 1 47 47 ILE CD1 C 13 11.455 0.013 . 1 . . . . . . . . 5131 1 416 . 1 1 48 48 ILE N N 15 129.719 0.000 . 1 . . . . . . . . 5131 1 417 . 1 1 48 48 ILE H H 1 7.803 0.000 . 1 . . . . . . . . 5131 1 418 . 1 1 48 48 ILE CA C 13 58.722 0.000 . 1 . . . . . . . . 5131 1 419 . 1 1 48 48 ILE HA H 1 4.171 0.000 . 1 . . . . . . . . 5131 1 420 . 1 1 48 48 ILE CB C 13 37.846 0.000 . 1 . . . . . . . . 5131 1 421 . 1 1 48 48 ILE HB H 1 1.637 0.000 . 1 . . . . . . . . 5131 1 422 . 1 1 48 48 ILE HG21 H 1 0.956 0.000 . 1 . . . . . . . . 5131 1 423 . 1 1 48 48 ILE HG22 H 1 0.956 0.000 . 1 . . . . . . . . 5131 1 424 . 1 1 48 48 ILE HG23 H 1 0.956 0.000 . 1 . . . . . . . . 5131 1 425 . 1 1 48 48 ILE CG2 C 13 16.309 0.000 . 1 . . . . . . . . 5131 1 426 . 1 1 48 48 ILE CG1 C 13 27.575 0.000 . 1 . . . . . . . . 5131 1 427 . 1 1 48 48 ILE HG12 H 1 1.344 0.006 . 2 . . . . . . . . 5131 1 428 . 1 1 48 48 ILE HG13 H 1 1.131 0.003 . 2 . . . . . . . . 5131 1 429 . 1 1 48 48 ILE HD11 H 1 0.685 0.001 . 1 . . . . . . . . 5131 1 430 . 1 1 48 48 ILE HD12 H 1 0.685 0.001 . 1 . . . . . . . . 5131 1 431 . 1 1 48 48 ILE HD13 H 1 0.685 0.001 . 1 . . . . . . . . 5131 1 432 . 1 1 48 48 ILE CD1 C 13 10.841 0.000 . 1 . . . . . . . . 5131 1 433 . 1 1 49 49 PRO C C 13 177.378 0.000 . 1 . . . . . . . . 5131 1 434 . 1 1 49 49 PRO CD C 13 51.790 0.030 . 1 . . . . . . . . 5131 1 435 . 1 1 49 49 PRO CA C 13 64.243 0.014 . 1 . . . . . . . . 5131 1 436 . 1 1 49 49 PRO HA H 1 4.500 0.002 . 1 . . . . . . . . 5131 1 437 . 1 1 49 49 PRO CB C 13 31.922 0.041 . 1 . . . . . . . . 5131 1 438 . 1 1 49 49 PRO HB2 H 1 2.416 0.000 . 2 . . . . . . . . 5131 1 439 . 1 1 49 49 PRO HB3 H 1 1.853 0.003 . 2 . . . . . . . . 5131 1 440 . 1 1 49 49 PRO CG C 13 27.875 0.033 . 1 . . . . . . . . 5131 1 441 . 1 1 49 49 PRO HG2 H 1 2.141 0.000 . 2 . . . . . . . . 5131 1 442 . 1 1 49 49 PRO HG3 H 1 2.017 0.000 . 2 . . . . . . . . 5131 1 443 . 1 1 49 49 PRO HD2 H 1 4.137 0.000 . 2 . . . . . . . . 5131 1 444 . 1 1 49 49 PRO HD3 H 1 3.624 0.003 . 2 . . . . . . . . 5131 1 445 . 1 1 50 50 LYS C C 13 176.441 0.000 . 1 . . . . . . . . 5131 1 446 . 1 1 50 50 LYS N N 15 117.773 0.000 . 1 . . . . . . . . 5131 1 447 . 1 1 50 50 LYS H H 1 9.378 0.000 . 1 . . . . . . . . 5131 1 448 . 1 1 50 50 LYS CA C 13 57.965 0.000 . 1 . . . . . . . . 5131 1 449 . 1 1 50 50 LYS HA H 1 3.869 0.000 . 1 . . . . . . . . 5131 1 450 . 1 1 50 50 LYS CB C 13 29.422 0.027 . 1 . . . . . . . . 5131 1 451 . 1 1 50 50 LYS HB2 H 1 2.153 0.000 . 2 . . . . . . . . 5131 1 452 . 1 1 50 50 LYS HB3 H 1 2.030 0.000 . 2 . . . . . . . . 5131 1 453 . 1 1 50 50 LYS CG C 13 25.479 0.000 . 1 . . . . . . . . 5131 1 454 . 1 1 50 50 LYS HG2 H 1 1.383 0.000 . 1 . . . . . . . . 5131 1 455 . 1 1 50 50 LYS HG3 H 1 1.383 0.000 . 1 . . . . . . . . 5131 1 456 . 1 1 50 50 LYS CE C 13 42.160 0.015 . 1 . . . . . . . . 5131 1 457 . 1 1 50 50 LYS HE2 H 1 3.016 0.000 . 1 . . . . . . . . 5131 1 458 . 1 1 50 50 LYS HE3 H 1 3.016 0.000 . 1 . . . . . . . . 5131 1 459 . 1 1 51 51 GLY C C 13 174.632 0.000 . 1 . . . . . . . . 5131 1 460 . 1 1 51 51 GLY N N 15 106.262 0.000 . 1 . . . . . . . . 5131 1 461 . 1 1 51 51 GLY H H 1 7.836 0.000 . 1 . . . . . . . . 5131 1 462 . 1 1 51 51 GLY CA C 13 44.810 0.018 . 1 . . . . . . . . 5131 1 463 . 1 1 51 51 GLY HA2 H 1 4.269 0.004 . 2 . . . . . . . . 5131 1 464 . 1 1 51 51 GLY HA3 H 1 3.831 0.002 . 2 . . . . . . . . 5131 1 465 . 1 1 52 52 ALA C C 13 180.945 0.000 . 1 . . . . . . . . 5131 1 466 . 1 1 52 52 ALA N N 15 121.207 0.000 . 1 . . . . . . . . 5131 1 467 . 1 1 52 52 ALA H H 1 8.855 0.000 . 1 . . . . . . . . 5131 1 468 . 1 1 52 52 ALA CA C 13 55.213 0.037 . 1 . . . . . . . . 5131 1 469 . 1 1 52 52 ALA HA H 1 4.058 0.000 . 1 . . . . . . . . 5131 1 470 . 1 1 52 52 ALA HB1 H 1 1.612 0.005 . 1 . . . . . . . . 5131 1 471 . 1 1 52 52 ALA HB2 H 1 1.612 0.005 . 1 . . . . . . . . 5131 1 472 . 1 1 52 52 ALA HB3 H 1 1.612 0.005 . 1 . . . . . . . . 5131 1 473 . 1 1 52 52 ALA CB C 13 18.614 0.017 . 1 . . . . . . . . 5131 1 474 . 1 1 53 53 ALA C C 13 180.828 0.000 . 1 . . . . . . . . 5131 1 475 . 1 1 53 53 ALA N N 15 119.077 0.000 . 1 . . . . . . . . 5131 1 476 . 1 1 53 53 ALA H H 1 7.779 0.000 . 1 . . . . . . . . 5131 1 477 . 1 1 53 53 ALA CA C 13 54.920 0.013 . 1 . . . . . . . . 5131 1 478 . 1 1 53 53 ALA HA H 1 4.086 0.007 . 1 . . . . . . . . 5131 1 479 . 1 1 53 53 ALA HB1 H 1 1.318 0.000 . 1 . . . . . . . . 5131 1 480 . 1 1 53 53 ALA HB2 H 1 1.318 0.000 . 1 . . . . . . . . 5131 1 481 . 1 1 53 53 ALA HB3 H 1 1.318 0.000 . 1 . . . . . . . . 5131 1 482 . 1 1 53 53 ALA CB C 13 18.652 0.041 . 1 . . . . . . . . 5131 1 483 . 1 1 54 54 GLU C C 13 178.082 0.000 . 1 . . . . . . . . 5131 1 484 . 1 1 54 54 GLU N N 15 124.506 0.000 . 1 . . . . . . . . 5131 1 485 . 1 1 54 54 GLU H H 1 9.257 0.005 . 1 . . . . . . . . 5131 1 486 . 1 1 54 54 GLU CA C 13 59.906 0.029 . 1 . . . . . . . . 5131 1 487 . 1 1 54 54 GLU HA H 1 3.805 0.000 . 1 . . . . . . . . 5131 1 488 . 1 1 54 54 GLU CB C 13 29.721 0.017 . 1 . . . . . . . . 5131 1 489 . 1 1 54 54 GLU HB2 H 1 2.126 0.007 . 2 . . . . . . . . 5131 1 490 . 1 1 54 54 GLU HB3 H 1 1.997 0.000 . 2 . . . . . . . . 5131 1 491 . 1 1 54 54 GLU CG C 13 37.624 0.007 . 1 . . . . . . . . 5131 1 492 . 1 1 54 54 GLU HG2 H 1 2.138 0.000 . 1 . . . . . . . . 5131 1 493 . 1 1 54 54 GLU HG3 H 1 2.138 0.000 . 1 . . . . . . . . 5131 1 494 . 1 1 55 55 SER C C 13 175.637 0.000 . 1 . . . . . . . . 5131 1 495 . 1 1 55 55 SER N N 15 113.310 0.000 . 1 . . . . . . . . 5131 1 496 . 1 1 55 55 SER H H 1 7.999 0.003 . 1 . . . . . . . . 5131 1 497 . 1 1 55 55 SER CA C 13 61.072 0.000 . 1 . . . . . . . . 5131 1 498 . 1 1 55 55 SER HA H 1 4.143 0.003 . 1 . . . . . . . . 5131 1 499 . 1 1 55 55 SER CB C 13 62.798 0.033 . 1 . . . . . . . . 5131 1 500 . 1 1 55 55 SER HB2 H 1 3.963 0.000 . 2 . . . . . . . . 5131 1 501 . 1 1 55 55 SER HB3 H 1 3.930 0.000 . 2 . . . . . . . . 5131 1 502 . 1 1 56 56 ASP C C 13 177.697 0.000 . 1 . . . . . . . . 5131 1 503 . 1 1 56 56 ASP N N 15 120.244 0.000 . 1 . . . . . . . . 5131 1 504 . 1 1 56 56 ASP H H 1 7.677 0.000 . 1 . . . . . . . . 5131 1 505 . 1 1 56 56 ASP CA C 13 57.446 0.010 . 1 . . . . . . . . 5131 1 506 . 1 1 56 56 ASP HA H 1 4.424 0.000 . 1 . . . . . . . . 5131 1 507 . 1 1 56 56 ASP CB C 13 44.318 0.009 . 1 . . . . . . . . 5131 1 508 . 1 1 56 56 ASP HB2 H 1 2.688 0.000 . 2 . . . . . . . . 5131 1 509 . 1 1 56 56 ASP HB3 H 1 2.617 0.000 . 2 . . . . . . . . 5131 1 510 . 1 1 57 57 GLY C C 13 175.101 0.000 . 1 . . . . . . . . 5131 1 511 . 1 1 57 57 GLY N N 15 102.744 0.000 . 1 . . . . . . . . 5131 1 512 . 1 1 57 57 GLY H H 1 7.433 0.009 . 1 . . . . . . . . 5131 1 513 . 1 1 57 57 GLY CA C 13 46.305 0.023 . 1 . . . . . . . . 5131 1 514 . 1 1 57 57 GLY HA2 H 1 4.121 0.000 . 2 . . . . . . . . 5131 1 515 . 1 1 57 57 GLY HA3 H 1 3.886 0.000 . 2 . . . . . . . . 5131 1 516 . 1 1 58 58 ARG C C 13 175.788 0.000 . 1 . . . . . . . . 5131 1 517 . 1 1 58 58 ARG N N 15 117.593 0.000 . 1 . . . . . . . . 5131 1 518 . 1 1 58 58 ARG H H 1 8.032 0.000 . 1 . . . . . . . . 5131 1 519 . 1 1 58 58 ARG CA C 13 57.965 0.000 . 1 . . . . . . . . 5131 1 520 . 1 1 58 58 ARG HA H 1 4.267 0.000 . 1 . . . . . . . . 5131 1 521 . 1 1 58 58 ARG HB2 H 1 1.728 0.000 . 1 . . . . . . . . 5131 1 522 . 1 1 58 58 ARG HB3 H 1 1.728 0.000 . 1 . . . . . . . . 5131 1 523 . 1 1 58 58 ARG HG2 H 1 1.585 0.000 . 1 . . . . . . . . 5131 1 524 . 1 1 58 58 ARG HG3 H 1 1.585 0.000 . 1 . . . . . . . . 5131 1 525 . 1 1 58 58 ARG HD2 H 1 3.193 0.000 . 1 . . . . . . . . 5131 1 526 . 1 1 58 58 ARG HD3 H 1 3.193 0.000 . 1 . . . . . . . . 5131 1 527 . 1 1 58 58 ARG CB C 13 33.040 0.015 . 1 . . . . . . . . 5131 1 528 . 1 1 58 58 ARG CG C 13 27.456 0.000 . 1 . . . . . . . . 5131 1 529 . 1 1 58 58 ARG CD C 13 44.123 0.000 . 1 . . . . . . . . 5131 1 530 . 1 1 58 58 ARG NE N 15 85.881 0.000 . 1 . . . . . . . . 5131 1 531 . 1 1 58 58 ARG HE H 1 8.743 0.000 . 1 . . . . . . . . 5131 1 532 . 1 1 59 59 ILE C C 13 173.929 0.000 . 1 . . . . . . . . 5131 1 533 . 1 1 59 59 ILE N N 15 119.923 0.000 . 1 . . . . . . . . 5131 1 534 . 1 1 59 59 ILE H H 1 8.349 0.002 . 1 . . . . . . . . 5131 1 535 . 1 1 59 59 ILE CA C 13 61.527 0.043 . 1 . . . . . . . . 5131 1 536 . 1 1 59 59 ILE HA H 1 4.237 0.000 . 1 . . . . . . . . 5131 1 537 . 1 1 59 59 ILE CB C 13 39.457 0.026 . 1 . . . . . . . . 5131 1 538 . 1 1 59 59 ILE HB H 1 1.446 0.002 . 1 . . . . . . . . 5131 1 539 . 1 1 59 59 ILE HG21 H 1 0.867 0.000 . 1 . . . . . . . . 5131 1 540 . 1 1 59 59 ILE HG22 H 1 0.867 0.000 . 1 . . . . . . . . 5131 1 541 . 1 1 59 59 ILE HG23 H 1 0.867 0.000 . 1 . . . . . . . . 5131 1 542 . 1 1 59 59 ILE CG2 C 13 18.490 0.007 . 1 . . . . . . . . 5131 1 543 . 1 1 59 59 ILE CG1 C 13 28.304 0.000 . 1 . . . . . . . . 5131 1 544 . 1 1 59 59 ILE HG12 H 1 1.797 0.000 . 2 . . . . . . . . 5131 1 545 . 1 1 59 59 ILE HG13 H 1 0.890 0.000 . 2 . . . . . . . . 5131 1 546 . 1 1 59 59 ILE HD11 H 1 0.768 0.000 . 1 . . . . . . . . 5131 1 547 . 1 1 59 59 ILE HD12 H 1 0.768 0.000 . 1 . . . . . . . . 5131 1 548 . 1 1 59 59 ILE HD13 H 1 0.768 0.000 . 1 . . . . . . . . 5131 1 549 . 1 1 59 59 ILE CD1 C 13 14.890 0.006 . 1 . . . . . . . . 5131 1 550 . 1 1 60 60 HIS C C 13 174.063 0.000 . 1 . . . . . . . . 5131 1 551 . 1 1 60 60 HIS N N 15 123.883 0.000 . 1 . . . . . . . . 5131 1 552 . 1 1 60 60 HIS H H 1 9.170 0.000 . 1 . . . . . . . . 5131 1 553 . 1 1 60 60 HIS HA H 1 4.791 0.000 . 1 . . . . . . . . 5131 1 554 . 1 1 60 60 HIS CB C 13 33.362 0.029 . 1 . . . . . . . . 5131 1 555 . 1 1 60 60 HIS HB2 H 1 3.291 0.000 . 2 . . . . . . . . 5131 1 556 . 1 1 60 60 HIS HB3 H 1 2.942 0.000 . 2 . . . . . . . . 5131 1 557 . 1 1 60 60 HIS ND1 N 15 198.232 0.000 . 1 . . . . . . . . 5131 1 558 . 1 1 60 60 HIS CD2 C 13 119.514 0.000 . 1 . . . . . . . . 5131 1 559 . 1 1 60 60 HIS CE1 C 13 136.343 0.000 . 1 . . . . . . . . 5131 1 560 . 1 1 60 60 HIS NE2 N 15 174.172 0.000 . 1 . . . . . . . . 5131 1 561 . 1 1 60 60 HIS HD2 H 1 7.229 0.000 . 1 . . . . . . . . 5131 1 562 . 1 1 60 60 HIS HE1 H 1 8.151 0.000 . 1 . . . . . . . . 5131 1 563 . 1 1 61 61 LYS C C 13 177.055 0.000 . 1 . . . . . . . . 5131 1 564 . 1 1 61 61 LYS N N 15 121.140 0.000 . 1 . . . . . . . . 5131 1 565 . 1 1 61 61 LYS H H 1 8.690 0.000 . 1 . . . . . . . . 5131 1 566 . 1 1 61 61 LYS CA C 13 58.529 0.000 . 1 . . . . . . . . 5131 1 567 . 1 1 61 61 LYS HA H 1 3.630 0.000 . 1 . . . . . . . . 5131 1 568 . 1 1 61 61 LYS CB C 13 32.416 0.036 . 1 . . . . . . . . 5131 1 569 . 1 1 61 61 LYS HB2 H 1 1.720 0.001 . 2 . . . . . . . . 5131 1 570 . 1 1 61 61 LYS HB3 H 1 1.686 0.000 . 2 . . . . . . . . 5131 1 571 . 1 1 61 61 LYS CG C 13 24.632 0.000 . 1 . . . . . . . . 5131 1 572 . 1 1 61 61 LYS HG2 H 1 1.476 0.000 . 2 . . . . . . . . 5131 1 573 . 1 1 61 61 LYS HG3 H 1 1.274 0.000 . 2 . . . . . . . . 5131 1 574 . 1 1 61 61 LYS HD2 H 1 1.763 0.000 . 1 . . . . . . . . 5131 1 575 . 1 1 61 61 LYS HD3 H 1 1.763 0.000 . 1 . . . . . . . . 5131 1 576 . 1 1 61 61 LYS HE2 H 1 3.066 0.000 . 1 . . . . . . . . 5131 1 577 . 1 1 61 61 LYS HE3 H 1 3.066 0.000 . 1 . . . . . . . . 5131 1 578 . 1 1 61 61 LYS CD C 13 29.716 0.000 . 1 . . . . . . . . 5131 1 579 . 1 1 61 61 LYS CE C 13 41.856 0.017 . 1 . . . . . . . . 5131 1 580 . 1 1 62 62 GLY C C 13 174.398 0.000 . 1 . . . . . . . . 5131 1 581 . 1 1 62 62 GLY N N 15 114.463 0.000 . 1 . . . . . . . . 5131 1 582 . 1 1 62 62 GLY H H 1 9.126 0.000 . 1 . . . . . . . . 5131 1 583 . 1 1 62 62 GLY CA C 13 44.958 0.014 . 1 . . . . . . . . 5131 1 584 . 1 1 62 62 GLY HA2 H 1 4.610 0.002 . 2 . . . . . . . . 5131 1 585 . 1 1 62 62 GLY HA3 H 1 3.634 0.000 . 2 . . . . . . . . 5131 1 586 . 1 1 63 63 ASP C C 13 174.900 0.000 . 1 . . . . . . . . 5131 1 587 . 1 1 63 63 ASP N N 15 121.591 0.000 . 1 . . . . . . . . 5131 1 588 . 1 1 63 63 ASP H H 1 8.008 0.001 . 1 . . . . . . . . 5131 1 589 . 1 1 63 63 ASP HA H 1 4.909 0.003 . 1 . . . . . . . . 5131 1 590 . 1 1 63 63 ASP CB C 13 41.016 0.001 . 1 . . . . . . . . 5131 1 591 . 1 1 63 63 ASP HB2 H 1 2.743 0.000 . 2 . . . . . . . . 5131 1 592 . 1 1 63 63 ASP HB3 H 1 2.633 0.000 . 2 . . . . . . . . 5131 1 593 . 1 1 64 64 ARG C C 13 175.721 0.000 . 1 . . . . . . . . 5131 1 594 . 1 1 64 64 ARG N N 15 123.305 0.000 . 1 . . . . . . . . 5131 1 595 . 1 1 64 64 ARG H H 1 9.054 0.000 . 1 . . . . . . . . 5131 1 596 . 1 1 64 64 ARG CA C 13 54.857 0.000 . 1 . . . . . . . . 5131 1 597 . 1 1 64 64 ARG HA H 1 4.632 0.000 . 1 . . . . . . . . 5131 1 598 . 1 1 64 64 ARG CB C 13 33.379 0.027 . 1 . . . . . . . . 5131 1 599 . 1 1 64 64 ARG HB2 H 1 1.855 0.000 . 1 . . . . . . . . 5131 1 600 . 1 1 64 64 ARG HB3 H 1 1.855 0.000 . 1 . . . . . . . . 5131 1 601 . 1 1 64 64 ARG CG C 13 27.611 0.021 . 1 . . . . . . . . 5131 1 602 . 1 1 64 64 ARG HG2 H 1 0.964 0.000 . 2 . . . . . . . . 5131 1 603 . 1 1 64 64 ARG HG3 H 1 0.846 0.000 . 2 . . . . . . . . 5131 1 604 . 1 1 64 64 ARG CD C 13 44.275 0.009 . 1 . . . . . . . . 5131 1 605 . 1 1 64 64 ARG HD2 H 1 3.029 0.000 . 2 . . . . . . . . 5131 1 606 . 1 1 64 64 ARG HD3 H 1 2.852 0.000 . 2 . . . . . . . . 5131 1 607 . 1 1 64 64 ARG NE N 15 84.168 0.000 . 1 . . . . . . . . 5131 1 608 . 1 1 64 64 ARG HE H 1 7.431 0.003 . 1 . . . . . . . . 5131 1 609 . 1 1 65 65 VAL C C 13 174.549 0.000 . 1 . . . . . . . . 5131 1 610 . 1 1 65 65 VAL N N 15 126.446 0.000 . 1 . . . . . . . . 5131 1 611 . 1 1 65 65 VAL H H 1 8.956 0.005 . 1 . . . . . . . . 5131 1 612 . 1 1 65 65 VAL CA C 13 62.224 0.027 . 1 . . . . . . . . 5131 1 613 . 1 1 65 65 VAL HA H 1 3.905 0.001 . 1 . . . . . . . . 5131 1 614 . 1 1 65 65 VAL CB C 13 31.001 0.000 . 1 . . . . . . . . 5131 1 615 . 1 1 65 65 VAL HB H 1 1.745 0.004 . 1 . . . . . . . . 5131 1 616 . 1 1 65 65 VAL HG11 H 1 0.543 0.000 . 1 . . . . . . . . 5131 1 617 . 1 1 65 65 VAL HG12 H 1 0.543 0.000 . 1 . . . . . . . . 5131 1 618 . 1 1 65 65 VAL HG13 H 1 0.543 0.000 . 1 . . . . . . . . 5131 1 619 . 1 1 65 65 VAL HG21 H 1 0.584 0.000 . 1 . . . . . . . . 5131 1 620 . 1 1 65 65 VAL HG22 H 1 0.584 0.000 . 1 . . . . . . . . 5131 1 621 . 1 1 65 65 VAL HG23 H 1 0.584 0.000 . 1 . . . . . . . . 5131 1 622 . 1 1 65 65 VAL CG1 C 13 20.172 0.027 . 1 . . . . . . . . 5131 1 623 . 1 1 65 65 VAL CG2 C 13 22.569 0.035 . 1 . . . . . . . . 5131 1 624 . 1 1 66 66 LEU C C 13 178.372 0.000 . 1 . . . . . . . . 5131 1 625 . 1 1 66 66 LEU N N 15 127.221 0.000 . 1 . . . . . . . . 5131 1 626 . 1 1 66 66 LEU H H 1 9.170 0.000 . 1 . . . . . . . . 5131 1 627 . 1 1 66 66 LEU CA C 13 56.034 0.045 . 1 . . . . . . . . 5131 1 628 . 1 1 66 66 LEU HA H 1 4.363 0.000 . 1 . . . . . . . . 5131 1 629 . 1 1 66 66 LEU CB C 13 42.621 0.012 . 1 . . . . . . . . 5131 1 630 . 1 1 66 66 LEU HB2 H 1 1.408 0.000 . 1 . . . . . . . . 5131 1 631 . 1 1 66 66 LEU HB3 H 1 1.408 0.000 . 1 . . . . . . . . 5131 1 632 . 1 1 66 66 LEU CD1 C 13 25.723 0.032 . 1 . . . . . . . . 5131 1 633 . 1 1 66 66 LEU HD11 H 1 0.733 0.003 . 1 . . . . . . . . 5131 1 634 . 1 1 66 66 LEU HD12 H 1 0.733 0.003 . 1 . . . . . . . . 5131 1 635 . 1 1 66 66 LEU HD13 H 1 0.733 0.003 . 1 . . . . . . . . 5131 1 636 . 1 1 66 66 LEU HD21 H 1 0.733 0.003 . 1 . . . . . . . . 5131 1 637 . 1 1 66 66 LEU HD22 H 1 0.733 0.003 . 1 . . . . . . . . 5131 1 638 . 1 1 66 66 LEU HD23 H 1 0.733 0.003 . 1 . . . . . . . . 5131 1 639 . 1 1 67 67 ALA C C 13 175.436 0.000 . 1 . . . . . . . . 5131 1 640 . 1 1 67 67 ALA N N 15 119.077 0.000 . 1 . . . . . . . . 5131 1 641 . 1 1 67 67 ALA H H 1 7.838 0.002 . 1 . . . . . . . . 5131 1 642 . 1 1 67 67 ALA CA C 13 52.315 0.000 . 1 . . . . . . . . 5131 1 643 . 1 1 67 67 ALA HA H 1 4.997 0.000 . 1 . . . . . . . . 5131 1 644 . 1 1 67 67 ALA HB1 H 1 1.110 0.000 . 1 . . . . . . . . 5131 1 645 . 1 1 67 67 ALA HB2 H 1 1.110 0.000 . 1 . . . . . . . . 5131 1 646 . 1 1 67 67 ALA HB3 H 1 1.110 0.000 . 1 . . . . . . . . 5131 1 647 . 1 1 67 67 ALA CB C 13 22.089 0.000 . 1 . . . . . . . . 5131 1 648 . 1 1 68 68 VAL C C 13 175.453 0.000 . 1 . . . . . . . . 5131 1 649 . 1 1 68 68 VAL N N 15 120.137 0.000 . 1 . . . . . . . . 5131 1 650 . 1 1 68 68 VAL H H 1 8.294 0.000 . 1 . . . . . . . . 5131 1 651 . 1 1 68 68 VAL CA C 13 60.512 0.042 . 1 . . . . . . . . 5131 1 652 . 1 1 68 68 VAL HA H 1 4.467 0.006 . 1 . . . . . . . . 5131 1 653 . 1 1 68 68 VAL CB C 13 34.202 0.000 . 1 . . . . . . . . 5131 1 654 . 1 1 68 68 VAL HB H 1 1.757 0.000 . 1 . . . . . . . . 5131 1 655 . 1 1 68 68 VAL HG11 H 1 0.686 0.002 . 1 . . . . . . . . 5131 1 656 . 1 1 68 68 VAL HG12 H 1 0.686 0.002 . 1 . . . . . . . . 5131 1 657 . 1 1 68 68 VAL HG13 H 1 0.686 0.002 . 1 . . . . . . . . 5131 1 658 . 1 1 68 68 VAL HG21 H 1 0.643 0.000 . 1 . . . . . . . . 5131 1 659 . 1 1 68 68 VAL HG22 H 1 0.643 0.000 . 1 . . . . . . . . 5131 1 660 . 1 1 68 68 VAL HG23 H 1 0.643 0.000 . 1 . . . . . . . . 5131 1 661 . 1 1 68 68 VAL CG1 C 13 20.949 0.031 . 1 . . . . . . . . 5131 1 662 . 1 1 68 68 VAL CG2 C 13 20.626 0.054 . 1 . . . . . . . . 5131 1 663 . 1 1 69 69 ASN C C 13 175.285 0.000 . 1 . . . . . . . . 5131 1 664 . 1 1 69 69 ASN N N 15 128.701 0.000 . 1 . . . . . . . . 5131 1 665 . 1 1 69 69 ASN H H 1 10.492 0.050 . 1 . . . . . . . . 5131 1 666 . 1 1 69 69 ASN CA C 13 54.139 0.005 . 1 . . . . . . . . 5131 1 667 . 1 1 69 69 ASN HA H 1 4.568 0.009 . 1 . . . . . . . . 5131 1 668 . 1 1 69 69 ASN CB C 13 37.008 0.053 . 1 . . . . . . . . 5131 1 669 . 1 1 69 69 ASN HB2 H 1 3.206 0.000 . 2 . . . . . . . . 5131 1 670 . 1 1 69 69 ASN HB3 H 1 3.038 0.000 . 2 . . . . . . . . 5131 1 671 . 1 1 69 69 ASN ND2 N 15 113.179 0.000 . 1 . . . . . . . . 5131 1 672 . 1 1 69 69 ASN HD21 H 1 7.903 0.000 . 1 . . . . . . . . 5131 1 673 . 1 1 69 69 ASN HD22 H 1 7.409 0.000 . 1 . . . . . . . . 5131 1 674 . 1 1 70 70 GLY C C 13 173.929 0.000 . 1 . . . . . . . . 5131 1 675 . 1 1 70 70 GLY N N 15 103.601 0.000 . 1 . . . . . . . . 5131 1 676 . 1 1 70 70 GLY H H 1 9.072 0.000 . 1 . . . . . . . . 5131 1 677 . 1 1 70 70 GLY CA C 13 45.240 0.013 . 1 . . . . . . . . 5131 1 678 . 1 1 70 70 GLY HA2 H 1 4.071 0.000 . 2 . . . . . . . . 5131 1 679 . 1 1 70 70 GLY HA3 H 1 3.524 0.003 . 2 . . . . . . . . 5131 1 680 . 1 1 71 71 VAL C C 13 175.771 0.000 . 1 . . . . . . . . 5131 1 681 . 1 1 71 71 VAL N N 15 123.876 0.000 . 1 . . . . . . . . 5131 1 682 . 1 1 71 71 VAL H H 1 8.052 0.003 . 1 . . . . . . . . 5131 1 683 . 1 1 71 71 VAL CA C 13 62.189 0.024 . 1 . . . . . . . . 5131 1 684 . 1 1 71 71 VAL HA H 1 3.984 0.001 . 1 . . . . . . . . 5131 1 685 . 1 1 71 71 VAL CB C 13 31.788 0.023 . 1 . . . . . . . . 5131 1 686 . 1 1 71 71 VAL HB H 1 2.225 0.004 . 1 . . . . . . . . 5131 1 687 . 1 1 71 71 VAL HG11 H 1 0.934 0.000 . 1 . . . . . . . . 5131 1 688 . 1 1 71 71 VAL HG12 H 1 0.934 0.000 . 1 . . . . . . . . 5131 1 689 . 1 1 71 71 VAL HG13 H 1 0.934 0.000 . 1 . . . . . . . . 5131 1 690 . 1 1 71 71 VAL HG21 H 1 0.908 0.001 . 1 . . . . . . . . 5131 1 691 . 1 1 71 71 VAL HG22 H 1 0.908 0.001 . 1 . . . . . . . . 5131 1 692 . 1 1 71 71 VAL HG23 H 1 0.908 0.001 . 1 . . . . . . . . 5131 1 693 . 1 1 71 71 VAL CG1 C 13 21.129 0.026 . 1 . . . . . . . . 5131 1 694 . 1 1 71 71 VAL CG2 C 13 20.772 0.031 . 1 . . . . . . . . 5131 1 695 . 1 1 72 72 SER C C 13 176.458 0.000 . 1 . . . . . . . . 5131 1 696 . 1 1 72 72 SER N N 15 121.100 0.000 . 1 . . . . . . . . 5131 1 697 . 1 1 72 72 SER H H 1 8.682 0.000 . 1 . . . . . . . . 5131 1 698 . 1 1 72 72 SER CA C 13 58.247 0.000 . 1 . . . . . . . . 5131 1 699 . 1 1 72 72 SER HA H 1 4.385 0.000 . 1 . . . . . . . . 5131 1 700 . 1 1 72 72 SER CB C 13 63.619 0.017 . 1 . . . . . . . . 5131 1 701 . 1 1 72 72 SER HB2 H 1 4.071 0.000 . 2 . . . . . . . . 5131 1 702 . 1 1 72 72 SER HB3 H 1 3.837 0.000 . 2 . . . . . . . . 5131 1 703 . 1 1 73 73 LEU C C 13 176.591 0.000 . 1 . . . . . . . . 5131 1 704 . 1 1 73 73 LEU N N 15 125.382 0.000 . 1 . . . . . . . . 5131 1 705 . 1 1 73 73 LEU H H 1 8.246 0.000 . 1 . . . . . . . . 5131 1 706 . 1 1 73 73 LEU CA C 13 53.877 0.019 . 1 . . . . . . . . 5131 1 707 . 1 1 73 73 LEU HA H 1 4.470 0.000 . 1 . . . . . . . . 5131 1 708 . 1 1 73 73 LEU CB C 13 41.019 0.020 . 1 . . . . . . . . 5131 1 709 . 1 1 73 73 LEU HB2 H 1 1.713 0.000 . 2 . . . . . . . . 5131 1 710 . 1 1 73 73 LEU HB3 H 1 1.461 0.000 . 2 . . . . . . . . 5131 1 711 . 1 1 73 73 LEU HG H 1 1.464 0.002 . 1 . . . . . . . . 5131 1 712 . 1 1 73 73 LEU HD11 H 1 0.661 0.000 . 1 . . . . . . . . 5131 1 713 . 1 1 73 73 LEU HD12 H 1 0.661 0.000 . 1 . . . . . . . . 5131 1 714 . 1 1 73 73 LEU HD13 H 1 0.661 0.000 . 1 . . . . . . . . 5131 1 715 . 1 1 73 73 LEU HD21 H 1 0.717 0.000 . 1 . . . . . . . . 5131 1 716 . 1 1 73 73 LEU HD22 H 1 0.717 0.000 . 1 . . . . . . . . 5131 1 717 . 1 1 73 73 LEU HD23 H 1 0.717 0.000 . 1 . . . . . . . . 5131 1 718 . 1 1 73 73 LEU CD1 C 13 25.734 0.043 . 1 . . . . . . . . 5131 1 719 . 1 1 73 73 LEU CD2 C 13 22.621 0.047 . 1 . . . . . . . . 5131 1 720 . 1 1 74 74 GLU C C 13 177.864 0.000 . 1 . . . . . . . . 5131 1 721 . 1 1 74 74 GLU N N 15 123.590 0.000 . 1 . . . . . . . . 5131 1 722 . 1 1 74 74 GLU H H 1 8.315 0.000 . 1 . . . . . . . . 5131 1 723 . 1 1 74 74 GLU CA C 13 58.529 0.000 . 1 . . . . . . . . 5131 1 724 . 1 1 74 74 GLU HA H 1 4.056 0.004 . 1 . . . . . . . . 5131 1 725 . 1 1 74 74 GLU CB C 13 29.151 0.000 . 1 . . . . . . . . 5131 1 726 . 1 1 74 74 GLU HB2 H 1 1.932 0.013 . 1 . . . . . . . . 5131 1 727 . 1 1 74 74 GLU HB3 H 1 1.932 0.013 . 1 . . . . . . . . 5131 1 728 . 1 1 74 74 GLU HG2 H 1 2.202 0.000 . 1 . . . . . . . . 5131 1 729 . 1 1 74 74 GLU HG3 H 1 2.202 0.000 . 1 . . . . . . . . 5131 1 730 . 1 1 74 74 GLU CG C 13 35.844 0.036 . 1 . . . . . . . . 5131 1 731 . 1 1 75 75 GLY C C 13 173.732 0.000 . 1 . . . . . . . . 5131 1 732 . 1 1 75 75 GLY N N 15 115.309 0.000 . 1 . . . . . . . . 5131 1 733 . 1 1 75 75 GLY H H 1 8.987 0.002 . 1 . . . . . . . . 5131 1 734 . 1 1 75 75 GLY CA C 13 45.499 0.058 . 1 . . . . . . . . 5131 1 735 . 1 1 75 75 GLY HA2 H 1 4.146 0.000 . 2 . . . . . . . . 5131 1 736 . 1 1 75 75 GLY HA3 H 1 3.696 0.001 . 2 . . . . . . . . 5131 1 737 . 1 1 76 76 ALA C C 13 179.831 0.000 . 1 . . . . . . . . 5131 1 738 . 1 1 76 76 ALA N N 15 122.162 0.000 . 1 . . . . . . . . 5131 1 739 . 1 1 76 76 ALA H H 1 7.850 0.005 . 1 . . . . . . . . 5131 1 740 . 1 1 76 76 ALA CA C 13 52.580 0.015 . 1 . . . . . . . . 5131 1 741 . 1 1 76 76 ALA HA H 1 4.519 0.000 . 1 . . . . . . . . 5131 1 742 . 1 1 76 76 ALA HB1 H 1 1.418 0.000 . 1 . . . . . . . . 5131 1 743 . 1 1 76 76 ALA HB2 H 1 1.418 0.000 . 1 . . . . . . . . 5131 1 744 . 1 1 76 76 ALA HB3 H 1 1.418 0.000 . 1 . . . . . . . . 5131 1 745 . 1 1 76 76 ALA CB C 13 19.557 0.019 . 1 . . . . . . . . 5131 1 746 . 1 1 77 77 THR C C 13 174.884 0.000 . 1 . . . . . . . . 5131 1 747 . 1 1 77 77 THR N N 15 111.583 0.000 . 1 . . . . . . . . 5131 1 748 . 1 1 77 77 THR H H 1 8.281 0.000 . 1 . . . . . . . . 5131 1 749 . 1 1 77 77 THR HA H 1 4.523 0.000 . 1 . . . . . . . . 5131 1 750 . 1 1 77 77 THR HG21 H 1 1.321 0.000 . 1 . . . . . . . . 5131 1 751 . 1 1 77 77 THR HG22 H 1 1.321 0.000 . 1 . . . . . . . . 5131 1 752 . 1 1 77 77 THR HG23 H 1 1.321 0.000 . 1 . . . . . . . . 5131 1 753 . 1 1 77 77 THR CG2 C 13 22.008 0.011 . 1 . . . . . . . . 5131 1 754 . 1 1 78 78 HIS C C 13 174.884 0.000 . 1 . . . . . . . . 5131 1 755 . 1 1 78 78 HIS N N 15 121.635 0.000 . 1 . . . . . . . . 5131 1 756 . 1 1 78 78 HIS H H 1 9.193 0.000 . 1 . . . . . . . . 5131 1 757 . 1 1 78 78 HIS CA C 13 61.867 0.038 . 1 . . . . . . . . 5131 1 758 . 1 1 78 78 HIS HA H 1 4.014 0.000 . 1 . . . . . . . . 5131 1 759 . 1 1 78 78 HIS CB C 13 29.999 0.000 . 1 . . . . . . . . 5131 1 760 . 1 1 78 78 HIS HB2 H 1 3.624 0.006 . 2 . . . . . . . . 5131 1 761 . 1 1 78 78 HIS HB3 H 1 3.182 0.000 . 2 . . . . . . . . 5131 1 762 . 1 1 78 78 HIS ND1 N 15 215.891 0.000 . 1 . . . . . . . . 5131 1 763 . 1 1 78 78 HIS CD2 C 13 119.540 0.000 . 1 . . . . . . . . 5131 1 764 . 1 1 78 78 HIS CE1 C 13 137.964 0.000 . 1 . . . . . . . . 5131 1 765 . 1 1 78 78 HIS NE2 N 15 186.730 0.000 . 1 . . . . . . . . 5131 1 766 . 1 1 78 78 HIS HD2 H 1 6.829 0.000 . 1 . . . . . . . . 5131 1 767 . 1 1 78 78 HIS HE1 H 1 7.933 0.000 . 1 . . . . . . . . 5131 1 768 . 1 1 79 79 LYS C C 13 179.086 0.000 . 1 . . . . . . . . 5131 1 769 . 1 1 79 79 LYS N N 15 117.139 0.000 . 1 . . . . . . . . 5131 1 770 . 1 1 79 79 LYS H H 1 8.593 0.000 . 1 . . . . . . . . 5131 1 771 . 1 1 79 79 LYS CA C 13 59.659 0.000 . 1 . . . . . . . . 5131 1 772 . 1 1 79 79 LYS HA H 1 3.862 0.003 . 1 . . . . . . . . 5131 1 773 . 1 1 79 79 LYS CB C 13 32.828 0.009 . 1 . . . . . . . . 5131 1 774 . 1 1 79 79 LYS HB2 H 1 1.945 0.000 . 2 . . . . . . . . 5131 1 775 . 1 1 79 79 LYS HB3 H 1 1.725 0.004 . 2 . . . . . . . . 5131 1 776 . 1 1 79 79 LYS CG C 13 25.053 0.034 . 1 . . . . . . . . 5131 1 777 . 1 1 79 79 LYS HG2 H 1 1.517 0.000 . 2 . . . . . . . . 5131 1 778 . 1 1 79 79 LYS HG3 H 1 1.383 0.001 . 2 . . . . . . . . 5131 1 779 . 1 1 79 79 LYS HD2 H 1 1.708 0.000 . 1 . . . . . . . . 5131 1 780 . 1 1 79 79 LYS HD3 H 1 1.708 0.000 . 1 . . . . . . . . 5131 1 781 . 1 1 79 79 LYS HE2 H 1 3.008 0.000 . 1 . . . . . . . . 5131 1 782 . 1 1 79 79 LYS HE3 H 1 3.008 0.000 . 1 . . . . . . . . 5131 1 783 . 1 1 79 79 LYS CD C 13 28.935 0.030 . 1 . . . . . . . . 5131 1 784 . 1 1 79 79 LYS CE C 13 42.151 0.038 . 1 . . . . . . . . 5131 1 785 . 1 1 80 80 GLN C C 13 179.608 0.000 . 1 . . . . . . . . 5131 1 786 . 1 1 80 80 GLN N N 15 117.675 0.000 . 1 . . . . . . . . 5131 1 787 . 1 1 80 80 GLN H H 1 7.683 0.000 . 1 . . . . . . . . 5131 1 788 . 1 1 80 80 GLN CA C 13 58.404 0.007 . 1 . . . . . . . . 5131 1 789 . 1 1 80 80 GLN HA H 1 4.057 0.000 . 1 . . . . . . . . 5131 1 790 . 1 1 80 80 GLN CB C 13 28.610 0.030 . 1 . . . . . . . . 5131 1 791 . 1 1 80 80 GLN HB2 H 1 2.278 0.000 . 2 . . . . . . . . 5131 1 792 . 1 1 80 80 GLN HB3 H 1 2.005 0.000 . 2 . . . . . . . . 5131 1 793 . 1 1 80 80 GLN CG C 13 34.173 0.005 . 1 . . . . . . . . 5131 1 794 . 1 1 80 80 GLN HG2 H 1 2.393 0.000 . 1 . . . . . . . . 5131 1 795 . 1 1 80 80 GLN HG3 H 1 2.393 0.000 . 1 . . . . . . . . 5131 1 796 . 1 1 80 80 GLN NE2 N 15 111.145 0.000 . 1 . . . . . . . . 5131 1 797 . 1 1 80 80 GLN HE21 H 1 7.504 0.001 . 2 . . . . . . . . 5131 1 798 . 1 1 80 80 GLN HE22 H 1 6.824 0.000 . 2 . . . . . . . . 5131 1 799 . 1 1 81 81 ALA C C 13 178.768 0.000 . 1 . . . . . . . . 5131 1 800 . 1 1 81 81 ALA N N 15 123.990 0.000 . 1 . . . . . . . . 5131 1 801 . 1 1 81 81 ALA H H 1 8.502 0.000 . 1 . . . . . . . . 5131 1 802 . 1 1 81 81 ALA CA C 13 55.614 0.026 . 1 . . . . . . . . 5131 1 803 . 1 1 81 81 ALA HA H 1 3.858 0.000 . 1 . . . . . . . . 5131 1 804 . 1 1 81 81 ALA HB1 H 1 1.368 0.000 . 1 . . . . . . . . 5131 1 805 . 1 1 81 81 ALA HB2 H 1 1.368 0.000 . 1 . . . . . . . . 5131 1 806 . 1 1 81 81 ALA HB3 H 1 1.368 0.000 . 1 . . . . . . . . 5131 1 807 . 1 1 81 81 ALA CB C 13 19.100 0.027 . 1 . . . . . . . . 5131 1 808 . 1 1 82 82 VAL C C 13 179.237 0.000 . 1 . . . . . . . . 5131 1 809 . 1 1 82 82 VAL N N 15 117.308 0.000 . 1 . . . . . . . . 5131 1 810 . 1 1 82 82 VAL H H 1 8.261 0.001 . 1 . . . . . . . . 5131 1 811 . 1 1 82 82 VAL CA C 13 67.030 0.021 . 1 . . . . . . . . 5131 1 812 . 1 1 82 82 VAL HA H 1 3.396 0.001 . 1 . . . . . . . . 5131 1 813 . 1 1 82 82 VAL CB C 13 31.691 0.007 . 1 . . . . . . . . 5131 1 814 . 1 1 82 82 VAL HB H 1 2.011 0.000 . 1 . . . . . . . . 5131 1 815 . 1 1 82 82 VAL HG11 H 1 0.705 0.004 . 1 . . . . . . . . 5131 1 816 . 1 1 82 82 VAL HG12 H 1 0.705 0.004 . 1 . . . . . . . . 5131 1 817 . 1 1 82 82 VAL HG13 H 1 0.705 0.004 . 1 . . . . . . . . 5131 1 818 . 1 1 82 82 VAL HG21 H 1 0.871 0.003 . 1 . . . . . . . . 5131 1 819 . 1 1 82 82 VAL HG22 H 1 0.871 0.003 . 1 . . . . . . . . 5131 1 820 . 1 1 82 82 VAL HG23 H 1 0.871 0.003 . 1 . . . . . . . . 5131 1 821 . 1 1 82 82 VAL CG1 C 13 22.432 0.045 . 1 . . . . . . . . 5131 1 822 . 1 1 82 82 VAL CG2 C 13 21.099 0.016 . 1 . . . . . . . . 5131 1 823 . 1 1 83 83 GLU C C 13 178.681 0.000 . 1 . . . . . . . . 5131 1 824 . 1 1 83 83 GLU N N 15 120.449 0.000 . 1 . . . . . . . . 5131 1 825 . 1 1 83 83 GLU H H 1 8.168 0.001 . 1 . . . . . . . . 5131 1 826 . 1 1 83 83 GLU CA C 13 59.377 0.000 . 1 . . . . . . . . 5131 1 827 . 1 1 83 83 GLU HA H 1 4.016 0.000 . 1 . . . . . . . . 5131 1 828 . 1 1 83 83 GLU CB C 13 29.053 0.047 . 1 . . . . . . . . 5131 1 829 . 1 1 83 83 GLU HB2 H 1 2.103 0.000 . 2 . . . . . . . . 5131 1 830 . 1 1 83 83 GLU HB3 H 1 2.030 0.000 . 2 . . . . . . . . 5131 1 831 . 1 1 83 83 GLU CG C 13 36.227 0.024 . 1 . . . . . . . . 5131 1 832 . 1 1 83 83 GLU HG2 H 1 2.370 0.000 . 2 . . . . . . . . 5131 1 833 . 1 1 83 83 GLU HG3 H 1 2.298 0.000 . 2 . . . . . . . . 5131 1 834 . 1 1 84 84 THR C C 13 176.776 0.000 . 1 . . . . . . . . 5131 1 835 . 1 1 84 84 THR N N 15 117.461 0.000 . 1 . . . . . . . . 5131 1 836 . 1 1 84 84 THR H H 1 8.252 0.000 . 1 . . . . . . . . 5131 1 837 . 1 1 84 84 THR CA C 13 67.040 0.002 . 1 . . . . . . . . 5131 1 838 . 1 1 84 84 THR HA H 1 3.915 0.000 . 1 . . . . . . . . 5131 1 839 . 1 1 84 84 THR CB C 13 68.170 0.016 . 1 . . . . . . . . 5131 1 840 . 1 1 84 84 THR HB H 1 4.252 0.000 . 1 . . . . . . . . 5131 1 841 . 1 1 84 84 THR HG21 H 1 1.077 0.003 . 1 . . . . . . . . 5131 1 842 . 1 1 84 84 THR HG22 H 1 1.077 0.003 . 1 . . . . . . . . 5131 1 843 . 1 1 84 84 THR HG23 H 1 1.077 0.003 . 1 . . . . . . . . 5131 1 844 . 1 1 84 84 THR CG2 C 13 21.100 0.042 . 1 . . . . . . . . 5131 1 845 . 1 1 85 85 LEU C C 13 178.852 0.000 . 1 . . . . . . . . 5131 1 846 . 1 1 85 85 LEU N N 15 119.728 0.000 . 1 . . . . . . . . 5131 1 847 . 1 1 85 85 LEU H H 1 7.910 0.000 . 1 . . . . . . . . 5131 1 848 . 1 1 85 85 LEU CA C 13 57.935 0.039 . 1 . . . . . . . . 5131 1 849 . 1 1 85 85 LEU HA H 1 3.851 0.005 . 1 . . . . . . . . 5131 1 850 . 1 1 85 85 LEU CB C 13 41.863 0.002 . 1 . . . . . . . . 5131 1 851 . 1 1 85 85 LEU HB2 H 1 1.875 0.000 . 2 . . . . . . . . 5131 1 852 . 1 1 85 85 LEU HB3 H 1 1.427 0.000 . 2 . . . . . . . . 5131 1 853 . 1 1 85 85 LEU CG C 13 27.739 0.000 . 1 . . . . . . . . 5131 1 854 . 1 1 85 85 LEU HG H 1 1.586 0.000 . 1 . . . . . . . . 5131 1 855 . 1 1 85 85 LEU HD11 H 1 0.714 0.000 . 1 . . . . . . . . 5131 1 856 . 1 1 85 85 LEU HD12 H 1 0.714 0.000 . 1 . . . . . . . . 5131 1 857 . 1 1 85 85 LEU HD13 H 1 0.714 0.000 . 1 . . . . . . . . 5131 1 858 . 1 1 85 85 LEU HD21 H 1 0.685 0.004 . 1 . . . . . . . . 5131 1 859 . 1 1 85 85 LEU HD22 H 1 0.685 0.004 . 1 . . . . . . . . 5131 1 860 . 1 1 85 85 LEU HD23 H 1 0.685 0.004 . 1 . . . . . . . . 5131 1 861 . 1 1 85 85 LEU CD1 C 13 25.445 0.000 . 1 . . . . . . . . 5131 1 862 . 1 1 85 85 LEU CD2 C 13 24.099 0.043 . 1 . . . . . . . . 5131 1 863 . 1 1 86 86 ARG C C 13 178.216 0.000 . 1 . . . . . . . . 5131 1 864 . 1 1 86 86 ARG N N 15 121.207 0.000 . 1 . . . . . . . . 5131 1 865 . 1 1 86 86 ARG H H 1 8.212 0.000 . 1 . . . . . . . . 5131 1 866 . 1 1 86 86 ARG CA C 13 58.711 0.020 . 1 . . . . . . . . 5131 1 867 . 1 1 86 86 ARG HA H 1 4.108 0.000 . 1 . . . . . . . . 5131 1 868 . 1 1 86 86 ARG CB C 13 30.736 0.016 . 1 . . . . . . . . 5131 1 869 . 1 1 86 86 ARG HB2 H 1 1.940 0.000 . 1 . . . . . . . . 5131 1 870 . 1 1 86 86 ARG HB3 H 1 1.940 0.000 . 1 . . . . . . . . 5131 1 871 . 1 1 86 86 ARG CG C 13 27.273 0.044 . 1 . . . . . . . . 5131 1 872 . 1 1 86 86 ARG HG2 H 1 1.775 0.000 . 2 . . . . . . . . 5131 1 873 . 1 1 86 86 ARG HG3 H 1 1.667 0.000 . 2 . . . . . . . . 5131 1 874 . 1 1 86 86 ARG CD C 13 43.546 0.020 . 1 . . . . . . . . 5131 1 875 . 1 1 86 86 ARG HD2 H 1 3.233 0.000 . 2 . . . . . . . . 5131 1 876 . 1 1 86 86 ARG HD3 H 1 3.166 0.000 . 2 . . . . . . . . 5131 1 877 . 1 1 87 87 ASN C C 13 175.034 0.000 . 1 . . . . . . . . 5131 1 878 . 1 1 87 87 ASN N N 15 119.709 0.000 . 1 . . . . . . . . 5131 1 879 . 1 1 87 87 ASN H H 1 7.802 0.002 . 1 . . . . . . . . 5131 1 880 . 1 1 87 87 ASN CA C 13 52.701 0.021 . 1 . . . . . . . . 5131 1 881 . 1 1 87 87 ASN HA H 1 4.951 0.006 . 1 . . . . . . . . 5131 1 882 . 1 1 87 87 ASN CB C 13 37.227 0.020 . 1 . . . . . . . . 5131 1 883 . 1 1 87 87 ASN HB2 H 1 3.008 0.001 . 2 . . . . . . . . 5131 1 884 . 1 1 87 87 ASN HB3 H 1 2.735 0.001 . 2 . . . . . . . . 5131 1 885 . 1 1 87 87 ASN ND2 N 15 112.750 0.000 . 1 . . . . . . . . 5131 1 886 . 1 1 87 87 ASN HD21 H 1 7.628 0.000 . 2 . . . . . . . . 5131 1 887 . 1 1 87 87 ASN HD22 H 1 6.925 0.000 . 2 . . . . . . . . 5131 1 888 . 1 1 88 88 THR C C 13 175.218 0.000 . 1 . . . . . . . . 5131 1 889 . 1 1 88 88 THR N N 15 109.883 0.000 . 1 . . . . . . . . 5131 1 890 . 1 1 88 88 THR H H 1 7.656 0.001 . 1 . . . . . . . . 5131 1 891 . 1 1 88 88 THR CA C 13 59.833 0.009 . 1 . . . . . . . . 5131 1 892 . 1 1 88 88 THR HA H 1 4.439 0.000 . 1 . . . . . . . . 5131 1 893 . 1 1 88 88 THR CB C 13 72.654 0.000 . 1 . . . . . . . . 5131 1 894 . 1 1 88 88 THR HB H 1 4.286 0.000 . 1 . . . . . . . . 5131 1 895 . 1 1 88 88 THR HG21 H 1 1.264 0.000 . 1 . . . . . . . . 5131 1 896 . 1 1 88 88 THR HG22 H 1 1.264 0.000 . 1 . . . . . . . . 5131 1 897 . 1 1 88 88 THR HG23 H 1 1.264 0.000 . 1 . . . . . . . . 5131 1 898 . 1 1 88 88 THR CG2 C 13 22.541 0.014 . 1 . . . . . . . . 5131 1 899 . 1 1 89 89 GLY C C 13 173.544 0.00 . 1 . . . . . . . . 5131 1 900 . 1 1 89 89 GLY N N 15 109.883 0.000 . 1 . . . . . . . . 5131 1 901 . 1 1 89 89 GLY H H 1 8.469 0.000 . 1 . . . . . . . . 5131 1 902 . 1 1 89 89 GLY CA C 13 44.123 0.000 . 1 . . . . . . . . 5131 1 903 . 1 1 89 89 GLY HA2 H 1 4.419 0.000 . 2 . . . . . . . . 5131 1 904 . 1 1 89 89 GLY HA3 H 1 3.750 0.000 . 2 . . . . . . . . 5131 1 905 . 1 1 90 90 GLN C C 13 175.269 0.000 . 1 . . . . . . . . 5131 1 906 . 1 1 90 90 GLN N N 15 118.099 0.000 . 1 . . . . . . . . 5131 1 907 . 1 1 90 90 GLN H H 1 8.222 0.000 . 1 . . . . . . . . 5131 1 908 . 1 1 90 90 GLN CA C 13 58.390 0.022 . 1 . . . . . . . . 5131 1 909 . 1 1 90 90 GLN HA H 1 4.011 0.000 . 1 . . . . . . . . 5131 1 910 . 1 1 90 90 GLN CB C 13 29.151 0.000 . 1 . . . . . . . . 5131 1 911 . 1 1 90 90 GLN HB2 H 1 2.102 0.000 . 2 . . . . . . . . 5131 1 912 . 1 1 90 90 GLN HB3 H 1 2.062 0.001 . 2 . . . . . . . . 5131 1 913 . 1 1 90 90 GLN CG C 13 33.686 0.016 . 1 . . . . . . . . 5131 1 914 . 1 1 90 90 GLN HG2 H 1 2.476 0.000 . 1 . . . . . . . . 5131 1 915 . 1 1 90 90 GLN HG3 H 1 2.476 0.000 . 1 . . . . . . . . 5131 1 916 . 1 1 90 90 GLN NE2 N 15 112.215 0.000 . 1 . . . . . . . . 5131 1 917 . 1 1 90 90 GLN HE21 H 1 7.464 0.001 . 2 . . . . . . . . 5131 1 918 . 1 1 90 90 GLN HE22 H 1 6.940 0.001 . 2 . . . . . . . . 5131 1 919 . 1 1 91 91 VAL C C 13 175.922 0.00 . 1 . . . . . . . . 5131 1 920 . 1 1 91 91 VAL N N 15 116.069 0.000 . 1 . . . . . . . . 5131 1 921 . 1 1 91 91 VAL H H 1 7.748 0.000 . 1 . . . . . . . . 5131 1 922 . 1 1 91 91 VAL CA C 13 61.247 0.032 . 1 . . . . . . . . 5131 1 923 . 1 1 91 91 VAL HA H 1 4.660 0.000 . 1 . . . . . . . . 5131 1 924 . 1 1 91 91 VAL CB C 13 33.208 0.000 . 1 . . . . . . . . 5131 1 925 . 1 1 91 91 VAL HB H 1 1.836 0.000 . 1 . . . . . . . . 5131 1 926 . 1 1 91 91 VAL HG11 H 1 0.874 0.000 . 1 . . . . . . . . 5131 1 927 . 1 1 91 91 VAL HG12 H 1 0.874 0.000 . 1 . . . . . . . . 5131 1 928 . 1 1 91 91 VAL HG13 H 1 0.874 0.000 . 1 . . . . . . . . 5131 1 929 . 1 1 91 91 VAL HG21 H 1 0.697 0.006 . 1 . . . . . . . . 5131 1 930 . 1 1 91 91 VAL HG22 H 1 0.697 0.006 . 1 . . . . . . . . 5131 1 931 . 1 1 91 91 VAL HG23 H 1 0.697 0.006 . 1 . . . . . . . . 5131 1 932 . 1 1 91 91 VAL CG1 C 13 21.066 0.000 . 1 . . . . . . . . 5131 1 933 . 1 1 91 91 VAL CG2 C 13 21.610 0.000 . 1 . . . . . . . . 5131 1 934 . 1 1 92 92 VAL C C 13 173.410 0.00 . 1 . . . . . . . . 5131 1 935 . 1 1 92 92 VAL N N 15 128.594 0.000 . 1 . . . . . . . . 5131 1 936 . 1 1 92 92 VAL H H 1 9.052 0.000 . 1 . . . . . . . . 5131 1 937 . 1 1 92 92 VAL CA C 13 61.072 0.000 . 1 . . . . . . . . 5131 1 938 . 1 1 92 92 VAL HA H 1 4.465 0.000 . 1 . . . . . . . . 5131 1 939 . 1 1 92 92 VAL CB C 13 35.060 0.024 . 1 . . . . . . . . 5131 1 940 . 1 1 92 92 VAL HB H 1 1.873 0.000 . 1 . . . . . . . . 5131 1 941 . 1 1 92 92 VAL HG11 H 1 0.856 0.000 . 1 . . . . . . . . 5131 1 942 . 1 1 92 92 VAL HG12 H 1 0.856 0.000 . 1 . . . . . . . . 5131 1 943 . 1 1 92 92 VAL HG13 H 1 0.856 0.000 . 1 . . . . . . . . 5131 1 944 . 1 1 92 92 VAL HG21 H 1 0.929 0.004 . 1 . . . . . . . . 5131 1 945 . 1 1 92 92 VAL HG22 H 1 0.929 0.004 . 1 . . . . . . . . 5131 1 946 . 1 1 92 92 VAL HG23 H 1 0.929 0.004 . 1 . . . . . . . . 5131 1 947 . 1 1 92 92 VAL CG1 C 13 22.380 0.010 . 1 . . . . . . . . 5131 1 948 . 1 1 92 92 VAL CG2 C 13 22.831 0.015 . 1 . . . . . . . . 5131 1 949 . 1 1 93 93 HIS C C 13 174.465 0.000 . 1 . . . . . . . . 5131 1 950 . 1 1 93 93 HIS N N 15 126.131 0.000 . 1 . . . . . . . . 5131 1 951 . 1 1 93 93 HIS H H 1 8.818 0.000 . 1 . . . . . . . . 5131 1 952 . 1 1 93 93 HIS CA C 13 55.729 0.015 . 1 . . . . . . . . 5131 1 953 . 1 1 93 93 HIS HA H 1 5.030 0.000 . 1 . . . . . . . . 5131 1 954 . 1 1 93 93 HIS CB C 13 31.247 0.017 . 1 . . . . . . . . 5131 1 955 . 1 1 93 93 HIS HB2 H 1 3.161 0.000 . 1 . . . . . . . . 5131 1 956 . 1 1 93 93 HIS HB3 H 1 3.161 0.000 . 1 . . . . . . . . 5131 1 957 . 1 1 93 93 HIS ND1 N 15 215.576 0.000 . 1 . . . . . . . . 5131 1 958 . 1 1 93 93 HIS CD2 C 13 118.478 0.000 . 1 . . . . . . . . 5131 1 959 . 1 1 93 93 HIS CE1 C 13 137.379 0.000 . 1 . . . . . . . . 5131 1 960 . 1 1 93 93 HIS NE2 N 15 173.568 0.000 . 1 . . . . . . . . 5131 1 961 . 1 1 93 93 HIS HD2 H 1 7.087 0.000 . 1 . . . . . . . . 5131 1 962 . 1 1 93 93 HIS HE1 H 1 7.902 0.000 . 1 . . . . . . . . 5131 1 963 . 1 1 94 94 LEU C C 13 173.778 0.000 . 1 . . . . . . . . 5131 1 964 . 1 1 94 94 LEU N N 15 126.881 0.000 . 1 . . . . . . . . 5131 1 965 . 1 1 94 94 LEU H H 1 9.068 0.000 . 1 . . . . . . . . 5131 1 966 . 1 1 94 94 LEU CA C 13 53.597 0.055 . 1 . . . . . . . . 5131 1 967 . 1 1 94 94 LEU HA H 1 5.002 0.000 . 1 . . . . . . . . 5131 1 968 . 1 1 94 94 LEU CB C 13 45.267 0.024 . 1 . . . . . . . . 5131 1 969 . 1 1 94 94 LEU HB2 H 1 1.630 0.000 . 2 . . . . . . . . 5131 1 970 . 1 1 94 94 LEU HB3 H 1 1.059 0.000 . 2 . . . . . . . . 5131 1 971 . 1 1 94 94 LEU CG C 13 26.127 0.046 . 1 . . . . . . . . 5131 1 972 . 1 1 94 94 LEU HG H 1 0.659 0.000 . 1 . . . . . . . . 5131 1 973 . 1 1 94 94 LEU CD1 C 13 25.479 0.000 . 1 . . . . . . . . 5131 1 974 . 1 1 94 94 LEU HD11 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 975 . 1 1 94 94 LEU HD12 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 976 . 1 1 94 94 LEU HD13 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 977 . 1 1 94 94 LEU HD21 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 978 . 1 1 94 94 LEU HD22 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 979 . 1 1 94 94 LEU HD23 H 1 0.731 0.000 . 1 . . . . . . . . 5131 1 980 . 1 1 95 95 LEU C C 13 175.101 0.000 . 1 . . . . . . . . 5131 1 981 . 1 1 95 95 LEU N N 15 124.312 0.000 . 1 . . . . . . . . 5131 1 982 . 1 1 95 95 LEU H H 1 8.045 0.000 . 1 . . . . . . . . 5131 1 983 . 1 1 95 95 LEU HA H 1 4.777 0.004 . 1 . . . . . . . . 5131 1 984 . 1 1 95 95 LEU CB C 13 44.688 0.000 . 1 . . . . . . . . 5131 1 985 . 1 1 95 95 LEU HB2 H 1 1.757 0.000 . 2 . . . . . . . . 5131 1 986 . 1 1 95 95 LEU HB3 H 1 1.308 0.000 . 2 . . . . . . . . 5131 1 987 . 1 1 95 95 LEU CG C 13 27.585 0.030 . 1 . . . . . . . . 5131 1 988 . 1 1 95 95 LEU HG H 1 1.325 0.000 . 1 . . . . . . . . 5131 1 989 . 1 1 95 95 LEU HD11 H 1 0.858 0.000 . 1 . . . . . . . . 5131 1 990 . 1 1 95 95 LEU HD12 H 1 0.858 0.000 . 1 . . . . . . . . 5131 1 991 . 1 1 95 95 LEU HD13 H 1 0.858 0.000 . 1 . . . . . . . . 5131 1 992 . 1 1 95 95 LEU HD21 H 1 0.802 0.000 . 1 . . . . . . . . 5131 1 993 . 1 1 95 95 LEU HD22 H 1 0.802 0.000 . 1 . . . . . . . . 5131 1 994 . 1 1 95 95 LEU HD23 H 1 0.802 0.000 . 1 . . . . . . . . 5131 1 995 . 1 1 95 95 LEU CD1 C 13 23.277 0.021 . 1 . . . . . . . . 5131 1 996 . 1 1 95 95 LEU CD2 C 13 25.567 0.025 . 1 . . . . . . . . 5131 1 997 . 1 1 96 96 LEU C C 13 174.180 0.000 . 1 . . . . . . . . 5131 1 998 . 1 1 96 96 LEU N N 15 127.737 0.000 . 1 . . . . . . . . 5131 1 999 . 1 1 96 96 LEU H H 1 8.914 0.000 . 1 . . . . . . . . 5131 1 1000 . 1 1 96 96 LEU CA C 13 53.954 0.016 . 1 . . . . . . . . 5131 1 1001 . 1 1 96 96 LEU HA H 1 5.311 0.002 . 1 . . . . . . . . 5131 1 1002 . 1 1 96 96 LEU CB C 13 45.818 0.000 . 1 . . . . . . . . 5131 1 1003 . 1 1 96 96 LEU HB2 H 1 1.032 0.000 . 2 . . . . . . . . 5131 1 1004 . 1 1 96 96 LEU HB3 H 1 0.189 0.001 . 2 . . . . . . . . 5131 1 1005 . 1 1 96 96 LEU CG C 13 28.074 0.006 . 1 . . . . . . . . 5131 1 1006 . 1 1 96 96 LEU HG H 1 1.210 0.000 . 1 . . . . . . . . 5131 1 1007 . 1 1 96 96 LEU HD11 H 1 0.650 0.000 . 1 . . . . . . . . 5131 1 1008 . 1 1 96 96 LEU HD12 H 1 0.650 0.000 . 1 . . . . . . . . 5131 1 1009 . 1 1 96 96 LEU HD13 H 1 0.650 0.000 . 1 . . . . . . . . 5131 1 1010 . 1 1 96 96 LEU HD21 H 1 0.449 0.000 . 1 . . . . . . . . 5131 1 1011 . 1 1 96 96 LEU HD22 H 1 0.449 0.000 . 1 . . . . . . . . 5131 1 1012 . 1 1 96 96 LEU HD23 H 1 0.449 0.000 . 1 . . . . . . . . 5131 1 1013 . 1 1 96 96 LEU CD1 C 13 27.191 0.038 . 1 . . . . . . . . 5131 1 1014 . 1 1 96 96 LEU CD2 C 13 27.444 0.033 . 1 . . . . . . . . 5131 1 1015 . 1 1 97 97 GLU C C 13 176.407 0.000 . 1 . . . . . . . . 5131 1 1016 . 1 1 97 97 GLU N N 15 119.077 0.000 . 1 . . . . . . . . 5131 1 1017 . 1 1 97 97 GLU H H 1 8.936 0.000 . 1 . . . . . . . . 5131 1 1018 . 1 1 97 97 GLU CA C 13 54.099 0.026 . 1 . . . . . . . . 5131 1 1019 . 1 1 97 97 GLU HA H 1 5.006 0.000 . 1 . . . . . . . . 5131 1 1020 . 1 1 97 97 GLU CG C 13 36.852 0.000 . 1 . . . . . . . . 5131 1 1021 . 1 1 97 97 GLU HB2 H 1 1.996 0.000 . 2 . . . . . . . . 5131 1 1022 . 1 1 97 97 GLU HB3 H 1 1.852 0.000 . 2 . . . . . . . . 5131 1 1023 . 1 1 97 97 GLU CB C 13 34.036 0.000 . 1 . . . . . . . . 5131 1 1024 . 1 1 97 97 GLU HG2 H 1 2.057 0.001 . 2 . . . . . . . . 5131 1 1025 . 1 1 97 97 GLU HG3 H 1 1.972 0.000 . 2 . . . . . . . . 5131 1 1026 . 1 1 98 98 LYS C C 13 178.065 0.000 . 1 . . . . . . . . 5131 1 1027 . 1 1 98 98 LYS N N 15 128.379 0.000 . 1 . . . . . . . . 5131 1 1028 . 1 1 98 98 LYS H H 1 9.163 0.000 . 1 . . . . . . . . 5131 1 1029 . 1 1 98 98 LYS CA C 13 56.183 0.017 . 1 . . . . . . . . 5131 1 1030 . 1 1 98 98 LYS HA H 1 4.411 0.000 . 1 . . . . . . . . 5131 1 1031 . 1 1 98 98 LYS CB C 13 31.979 0.015 . 1 . . . . . . . . 5131 1 1032 . 1 1 98 98 LYS HB2 H 1 1.630 0.000 . 2 . . . . . . . . 5131 1 1033 . 1 1 98 98 LYS HB3 H 1 2.305 0.000 . 2 . . . . . . . . 5131 1 1034 . 1 1 98 98 LYS CG C 13 23.477 0.020 . 1 . . . . . . . . 5131 1 1035 . 1 1 98 98 LYS HG2 H 1 1.642 0.000 . 2 . . . . . . . . 5131 1 1036 . 1 1 98 98 LYS HG3 H 1 1.269 0.004 . 2 . . . . . . . . 5131 1 1037 . 1 1 98 98 LYS CD C 13 28.770 0.016 . 1 . . . . . . . . 5131 1 1038 . 1 1 98 98 LYS HD2 H 1 1.846 0.000 . 2 . . . . . . . . 5131 1 1039 . 1 1 98 98 LYS HD3 H 1 1.444 0.005 . 2 . . . . . . . . 5131 1 1040 . 1 1 98 98 LYS CE C 13 41.698 0.047 . 1 . . . . . . . . 5131 1 1041 . 1 1 98 98 LYS HE2 H 1 2.757 0.000 . 1 . . . . . . . . 5131 1 1042 . 1 1 98 98 LYS HE3 H 1 2.757 0.000 . 1 . . . . . . . . 5131 1 1043 . 1 1 99 99 GLY C C 13 173.075 0.000 . 1 . . . . . . . . 5131 1 1044 . 1 1 99 99 GLY N N 15 117.461 0.000 . 1 . . . . . . . . 5131 1 1045 . 1 1 99 99 GLY H H 1 9.656 0.000 . 1 . . . . . . . . 5131 1 1046 . 1 1 99 99 GLY CA C 13 45.395 0.016 . 1 . . . . . . . . 5131 1 1047 . 1 1 99 99 GLY HA2 H 1 4.333 0.000 . 2 . . . . . . . . 5131 1 1048 . 1 1 99 99 GLY HA3 H 1 3.880 0.000 . 2 . . . . . . . . 5131 1 1049 . 1 1 100 100 GLN C C 13 175.837 0.000 . 1 . . . . . . . . 5131 1 1050 . 1 1 100 100 GLN N N 15 117.593 0.000 . 1 . . . . . . . . 5131 1 1051 . 1 1 100 100 GLN H H 1 8.235 0.000 . 1 . . . . . . . . 5131 1 1052 . 1 1 100 100 GLN CA C 13 55.521 0.021 . 1 . . . . . . . . 5131 1 1053 . 1 1 100 100 GLN HA H 1 4.317 0.000 . 1 . . . . . . . . 5131 1 1054 . 1 1 100 100 GLN CB C 13 30.052 0.028 . 1 . . . . . . . . 5131 1 1055 . 1 1 100 100 GLN HB2 H 1 2.103 0.004 . 2 . . . . . . . . 5131 1 1056 . 1 1 100 100 GLN HB3 H 1 1.909 0.007 . 2 . . . . . . . . 5131 1 1057 . 1 1 100 100 GLN CG C 13 33.720 0.038 . 1 . . . . . . . . 5131 1 1058 . 1 1 100 100 GLN HG2 H 1 2.375 0.003 . 1 . . . . . . . . 5131 1 1059 . 1 1 100 100 GLN HG3 H 1 2.375 0.003 . 1 . . . . . . . . 5131 1 1060 . 1 1 101 101 VAL N N 15 122.734 0.000 . 1 . . . . . . . . 5131 1 1061 . 1 1 101 101 VAL H H 1 8.192 0.000 . 1 . . . . . . . . 5131 1 1062 . 1 1 101 101 VAL HA H 1 4.337 0.000 . 1 . . . . . . . . 5131 1 1063 . 1 1 102 102 PRO CD C 13 50.655 0.000 . 1 . . . . . . . . 5131 1 1064 . 1 1 102 102 PRO CA C 13 62.698 0.000 . 1 . . . . . . . . 5131 1 1065 . 1 1 102 102 PRO HA H 1 4.403 0.000 . 1 . . . . . . . . 5131 1 1066 . 1 1 102 102 PRO CB C 13 32.213 0.000 . 1 . . . . . . . . 5131 1 1067 . 1 1 102 102 PRO HB2 H 1 2.062 0.000 . 1 . . . . . . . . 5131 1 1068 . 1 1 102 102 PRO HB3 H 1 2.062 0.000 . 1 . . . . . . . . 5131 1 1069 . 1 1 102 102 PRO CG C 13 26.912 0.000 . 1 . . . . . . . . 5131 1 1070 . 1 1 102 102 PRO HG2 H 1 1.313 0.000 . 2 . . . . . . . . 5131 1 1071 . 1 1 102 102 PRO HG3 H 1 1.235 0.000 . 2 . . . . . . . . 5131 1 1072 . 1 1 102 102 PRO HD2 H 1 3.570 0.004 . 2 . . . . . . . . 5131 1 1073 . 1 1 102 102 PRO HD3 H 1 3.383 0.000 . 2 . . . . . . . . 5131 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5131 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _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 . 5131 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 9 9 LYS H . . . . 1 1 9 9 LYS HA . . . 8.8 . . 0.5 . . . . . . . . . . . 5131 1 2 3JHNHA . 1 1 12 12 ASP H . . . . 1 1 12 12 ASP HA . . . 6.3 . . 0.5 . . . . . . . . . . . 5131 1 3 3JHNHA . 1 1 13 13 THR H . . . . 1 1 13 13 THR HA . . . 9.0 . . 0.5 . . . . . . . . . . . 5131 1 4 3JHNHA . 1 1 14 14 PHE H . . . . 1 1 14 14 PHE HA . . . 6.8 . . 0.5 . . . . . . . . . . . 5131 1 5 3JHNHA . 1 1 17 17 GLU H . . . . 1 1 17 17 GLU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5131 1 6 3JHNHA . 1 1 18 18 LEU H . . . . 1 1 18 18 LEU HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5131 1 7 3JHNHA . 1 1 19 19 ALA H . . . . 1 1 19 19 ALA HA . . . 8.1 . . 0.5 . . . . . . . . . . . 5131 1 8 3JHNHA . 1 1 20 20 LYS H . . . . 1 1 20 20 LYS HA . . . 4.3 . . 0.5 . . . . . . . . . . . 5131 1 9 3JHNHA . 1 1 21 21 THR H . . . . 1 1 21 21 THR HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5131 1 10 3JHNHA . 1 1 22 22 ASP H . . . . 1 1 22 22 ASP HA . . . 6.6 . . 0.5 . . . . . . . . . . . 5131 1 11 3JHNHA . 1 1 24 24 SER H . . . . 1 1 24 24 SER HA . . . 9.4 . . 0.5 . . . . . . . . . . . 5131 1 12 3JHNHA . 1 1 27 27 ILE H . . . . 1 1 27 27 ILE HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5131 1 13 3JHNHA . 1 1 28 28 SER H . . . . 1 1 28 28 SER HA . . . 9.5 . . 0.5 . . . . . . . . . . . 5131 1 14 3JHNHA . 1 1 29 29 VAL H . . . . 1 1 29 29 VAL HA . . . 9.7 . . 0.5 . . . . . . . . . . . 5131 1 15 3JHNHA . 1 1 30 30 THR H . . . . 1 1 30 30 THR HA . . . 8.6 . . 0.5 . . . . . . . . . . . 5131 1 16 3JHNHA . 1 1 34 34 ASN H . . . . 1 1 34 34 ASN HA . . . 7.2 . . 0.5 . . . . . . . . . . . 5131 1 17 3JHNHA . 1 1 35 35 THR H . . . . 1 1 35 35 THR HA . . . 8.4 . . 0.5 . . . . . . . . . . . 5131 1 18 3JHNHA . 1 1 37 37 VAL H . . . . 1 1 37 37 VAL HA . . . 6.7 . . 0.5 . . . . . . . . . . . 5131 1 19 3JHNHA . 1 1 38 38 ARG H . . . . 1 1 38 38 ARG HA . . . 3.4 . . 0.5 . . . . . . . . . . . 5131 1 20 3JHNHA . 1 1 42 42 ILE H . . . . 1 1 42 42 ILE HA . . . 7.2 . . 0.5 . . . . . . . . . . . 5131 1 21 3JHNHA . 1 1 43 43 TYR H . . . . 1 1 43 43 TYR HA . . . 9.4 . . 0.5 . . . . . . . . . . . 5131 1 22 3JHNHA . 1 1 44 44 VAL H . . . . 1 1 44 44 VAL HA . . . 5.2 . . 0.5 . . . . . . . . . . . 5131 1 23 3JHNHA . 1 1 45 45 LYS H . . . . 1 1 45 45 LYS HA . . . 8.9 . . 0.5 . . . . . . . . . . . 5131 1 24 3JHNHA . 1 1 46 46 ALA H . . . . 1 1 46 46 ALA HA . . . 7.1 . . 0.5 . . . . . . . . . . . 5131 1 25 3JHNHA . 1 1 47 47 ILE H . . . . 1 1 47 47 ILE HA . . . 9.5 . . 0.5 . . . . . . . . . . . 5131 1 26 3JHNHA . 1 1 48 48 ILE H . . . . 1 1 48 48 ILE HA . . . 4.9 . . 0.5 . . . . . . . . . . . 5131 1 27 3JHNHA . 1 1 50 50 LYS H . . . . 1 1 50 50 LYS HA . . . 6.6 . . 0.5 . . . . . . . . . . . 5131 1 28 3JHNHA . 1 1 52 52 ALA H . . . . 1 1 52 52 ALA HA . . . 1.8 . . 0.5 . . . . . . . . . . . 5131 1 29 3JHNHA . 1 1 53 53 ALA H . . . . 1 1 53 53 ALA HA . . . 3.6 . . 0.5 . . . . . . . . . . . 5131 1 30 3JHNHA . 1 1 54 54 GLU H . . . . 1 1 54 54 GLU HA . . . 3.3 . . 0.5 . . . . . . . . . . . 5131 1 31 3JHNHA . 1 1 55 55 SER H . . . . 1 1 55 55 SER HA . . . 4.2 . . 0.5 . . . . . . . . . . . 5131 1 32 3JHNHA . 1 1 56 56 ASP H . . . . 1 1 56 56 ASP HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5131 1 33 3JHNHA . 1 1 58 58 ARG H . . . . 1 1 58 58 ARG HA . . . 7.4 . . 0.5 . . . . . . . . . . . 5131 1 34 3JHNHA . 1 1 59 59 ILE H . . . . 1 1 59 59 ILE HA . . . 7.9 . . 0.5 . . . . . . . . . . . 5131 1 35 3JHNHA . 1 1 60 60 HIS H . . . . 1 1 60 60 HIS HA . . . 9.5 . . 0.5 . . . . . . . . . . . 5131 1 36 3JHNHA . 1 1 63 63 ASP H . . . . 1 1 63 63 ASP HA . . . 4.9 . . 0.5 . . . . . . . . . . . 5131 1 37 3JHNHA . 1 1 64 64 ARG H . . . . 1 1 64 64 ARG HA . . . 7.8 . . 0.5 . . . . . . . . . . . 5131 1 38 3JHNHA . 1 1 65 65 VAL H . . . . 1 1 65 65 VAL HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5131 1 39 3JHNHA . 1 1 66 66 LEU H . . . . 1 1 66 66 LEU HA . . . 8.8 . . 0.5 . . . . . . . . . . . 5131 1 40 3JHNHA . 1 1 67 67 ALA H . . . . 1 1 67 67 ALA HA . . . 6.7 . . 0.5 . . . . . . . . . . . 5131 1 41 3JHNHA . 1 1 68 68 VAL H . . . . 1 1 68 68 VAL HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5131 1 42 3JHNHA . 1 1 69 69 ASN H . . . . 1 1 69 69 ASN HA . . . 6.2 . . 0.5 . . . . . . . . . . . 5131 1 43 3JHNHA . 1 1 71 71 VAL H . . . . 1 1 71 71 VAL HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5131 1 44 3JHNHA . 1 1 72 72 SER H . . . . 1 1 72 72 SER HA . . . 3.8 . . 0.5 . . . . . . . . . . . 5131 1 45 3JHNHA . 1 1 73 73 LEU H . . . . 1 1 73 73 LEU HA . . . 8.8 . . 0.5 . . . . . . . . . . . 5131 1 46 3JHNHA . 1 1 74 74 GLU H . . . . 1 1 74 74 GLU HA . . . 3.1 . . 0.5 . . . . . . . . . . . 5131 1 47 3JHNHA . 1 1 76 76 ALA H . . . . 1 1 76 76 ALA HA . . . 4.5 . . 0.5 . . . . . . . . . . . 5131 1 48 3JHNHA . 1 1 77 77 THR H . . . . 1 1 77 77 THR HA . . . 7.3 . . 0.5 . . . . . . . . . . . 5131 1 49 3JHNHA . 1 1 78 78 HIS H . . . . 1 1 78 78 HIS HA . . . 2.9 . . 0.5 . . . . . . . . . . . 5131 1 50 3JHNHA . 1 1 79 79 LYS H . . . . 1 1 79 79 LYS HA . . . 2.6 . . 0.5 . . . . . . . . . . . 5131 1 51 3JHNHA . 1 1 80 80 GLN H . . . . 1 1 80 80 GLN HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5131 1 52 3JHNHA . 1 1 81 81 ALA H . . . . 1 1 81 81 ALA HA . . . 4.3 . . 0.5 . . . . . . . . . . . 5131 1 53 3JHNHA . 1 1 83 83 GLU H . . . . 1 1 83 83 GLU HA . . . 4.6 . . 0.5 . . . . . . . . . . . 5131 1 54 3JHNHA . 1 1 85 85 LEU H . . . . 1 1 85 85 LEU HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5131 1 55 3JHNHA . 1 1 86 86 ARG H . . . . 1 1 86 86 ARG HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5131 1 56 3JHNHA . 1 1 87 87 ASN H . . . . 1 1 87 87 ASN HA . . . 7.0 . . 0.5 . . . . . . . . . . . 5131 1 57 3JHNHA . 1 1 88 88 THR H . . . . 1 1 88 88 THR HA . . . 8.5 . . 0.5 . . . . . . . . . . . 5131 1 58 3JHNHA . 1 1 90 90 GLN H . . . . 1 1 90 90 GLN HA . . . 4.4 . . 0.5 . . . . . . . . . . . 5131 1 59 3JHNHA . 1 1 91 91 VAL H . . . . 1 1 91 91 VAL HA . . . 9.3 . . 0.5 . . . . . . . . . . . 5131 1 60 3JHNHA . 1 1 92 92 VAL H . . . . 1 1 92 92 VAL HA . . . 9.6 . . 0.5 . . . . . . . . . . . 5131 1 61 3JHNHA . 1 1 93 93 HIS H . . . . 1 1 93 93 HIS HA . . . 8.9 . . 0.5 . . . . . . . . . . . 5131 1 62 3JHNHA . 1 1 94 94 LEU H . . . . 1 1 94 94 LEU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5131 1 63 3JHNHA . 1 1 95 95 LEU H . . . . 1 1 95 95 LEU HA . . . 8.9 . . 0.5 . . . . . . . . . . . 5131 1 64 3JHNHA . 1 1 96 96 LEU H . . . . 1 1 96 96 LEU HA . . . 9.4 . . 0.5 . . . . . . . . . . . 5131 1 65 3JHNHA . 1 1 97 97 GLU H . . . . 1 1 97 97 GLU HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5131 1 66 3JHNHA . 1 1 98 98 LYS H . . . . 1 1 98 98 LYS HA . . . 10.6 . . 0.5 . . . . . . . . . . . 5131 1 67 3JHNHA . 1 1 100 100 GLN H . . . . 1 1 100 100 GLN HA . . . 4.9 . . 0.5 . . . . . . . . . . . 5131 1 68 3JHNHA . 1 1 101 101 VAL H . . . . 1 1 101 101 VAL HA . . . 7.9 . . 0.5 . . . . . . . . . . . 5131 1 69 3JHA(i-1)N . 1 1 10 10 PRO HA . . . . 1 1 11 11 GLY N . . . -0.82 . . 0.5 . . . . . . . . . . . 5131 1 70 3JHA(i-1)N . 1 1 15 15 GLU HA . . . . 1 1 16 16 VAL N . . . -0.87 . . 0.5 . . . . . . . . . . . 5131 1 71 3JHA(i-1)N . 1 1 17 17 GLU HA . . . . 1 1 18 18 LEU N . . . -1.39 . . 0.5 . . . . . . . . . . . 5131 1 72 3JHA(i-1)N . 1 1 21 21 THR HA . . . . 1 1 22 22 ASP N . . . -2.12 . . 0.5 . . . . . . . . . . . 5131 1 73 3JHA(i-1)N . 1 1 36 36 SER HA . . . . 1 1 37 37 VAL N . . . -0.97 . . 0.5 . . . . . . . . . . . 5131 1 74 3JHA(i-1)N . 1 1 43 43 TYR HA . . . . 1 1 44 44 VAL N . . . -2.11 . . 0.5 . . . . . . . . . . . 5131 1 75 3JHA(i-1)N . 1 1 45 45 LYS HA . . . . 1 1 46 46 ALA N . . . -1.01 . . 0.5 . . . . . . . . . . . 5131 1 76 3JHA(i-1)N . 1 1 47 47 ILE HA . . . . 1 1 48 48 ILE N . . . -1.41 . . 0.5 . . . . . . . . . . . 5131 1 77 3JHA(i-1)N . 1 1 54 54 GLU HA . . . . 1 1 55 55 SER N . . . -1.21 . . 0.5 . . . . . . . . . . . 5131 1 78 3JHA(i-1)N . 1 1 55 55 SER HA . . . . 1 1 56 56 ASP N . . . -1.14 . . 0.5 . . . . . . . . . . . 5131 1 79 3JHA(i-1)N . 1 1 56 56 ASP HA . . . . 1 1 57 57 GLY N . . . -0.93 . . 0.5 . . . . . . . . . . . 5131 1 80 3JHA(i-1)N . 1 1 58 58 ARG HA . . . . 1 1 59 59 ILE N . . . -1.96 . . 0.5 . . . . . . . . . . . 5131 1 81 3JHA(i-1)N . 1 1 59 59 ILE HA . . . . 1 1 60 60 HIS N . . . -0.96 . . 0.5 . . . . . . . . . . . 5131 1 82 3JHA(i-1)N . 1 1 63 63 ASP HA . . . . 1 1 64 64 ARG N . . . -1.11 . . 0.5 . . . . . . . . . . . 5131 1 83 3JHA(i-1)N . 1 1 65 65 VAL HA . . . . 1 1 66 66 LEU N . . . -1.29 . . 0.5 . . . . . . . . . . . 5131 1 84 3JHA(i-1)N . 1 1 66 66 LEU HA . . . . 1 1 67 67 ALA N . . . -1.62 . . 0.5 . . . . . . . . . . . 5131 1 85 3JHA(i-1)N . 1 1 69 69 ASN HA . . . . 1 1 70 70 GLY N . . . -0.90 . . 0.5 . . . . . . . . . . . 5131 1 86 3JHA(i-1)N . 1 1 76 76 ALA HA . . . . 1 1 77 77 THR N . . . -1.67 . . 0.5 . . . . . . . . . . . 5131 1 87 3JHA(i-1)N . 1 1 78 78 HIS HA . . . . 1 1 79 79 LYS N . . . -2.25 . . 0.5 . . . . . . . . . . . 5131 1 88 3JHA(i-1)N . 1 1 79 79 LYS HA . . . . 1 1 80 80 GLN N . . . -1.03 . . 0.5 . . . . . . . . . . . 5131 1 89 3JHA(i-1)N . 1 1 80 80 GLN HA . . . . 1 1 81 81 ALA N . . . -1.22 . . 0.5 . . . . . . . . . . . 5131 1 90 3JHA(i-1)N . 1 1 81 81 ALA HA . . . . 1 1 82 82 VAL N . . . -1.40 . . 0.5 . . . . . . . . . . . 5131 1 91 3JHA(i-1)N . 1 1 82 82 VAL HA . . . . 1 1 83 83 GLU N . . . -1.86 . . 0.5 . . . . . . . . . . . 5131 1 92 3JHA(i-1)N . 1 1 83 83 GLU HA . . . . 1 1 84 84 THR N . . . -1.64 . . 0.5 . . . . . . . . . . . 5131 1 93 3JHA(i-1)N . 1 1 84 84 THR HA . . . . 1 1 85 85 LEU N . . . -1.46 . . 0.5 . . . . . . . . . . . 5131 1 94 3JHA(i-1)N . 1 1 85 85 LEU HA . . . . 1 1 86 86 ARG N . . . -0.62 . . 0.5 . . . . . . . . . . . 5131 1 95 3JHA(i-1)N . 1 1 86 86 ARG HA . . . . 1 1 87 87 ASN N . . . -1.02 . . 0.5 . . . . . . . . . . . 5131 1 96 3JHA(i-1)N . 1 1 88 88 THR HA . . . . 1 1 89 89 GLY N . . . -0.93 . . 0.5 . . . . . . . . . . . 5131 1 97 3JHA(i-1)N . 1 1 90 90 GLN HA . . . . 1 1 91 91 VAL N . . . -1.34 . . 0.5 . . . . . . . . . . . 5131 1 98 3JHA(i-1)N . 1 1 92 92 VAL HA . . . . 1 1 93 93 HIS N . . . -1.78 . . 0.5 . . . . . . . . . . . 5131 1 99 3JHA(i-1)N . 1 1 94 94 LEU HA . . . . 1 1 95 95 LEU N . . . -1.38 . . 0.5 . . . . . . . . . . . 5131 1 100 3JHA(i-1)N . 1 1 97 97 GLU HA . . . . 1 1 98 98 LYS N . . . -2.53 . . 0.5 . . . . . . . . . . . 5131 1 101 3JHA(i-1)N . 1 1 100 100 GLN HA . . . . 1 1 101 101 VAL N . . . -0.69 . . 0.5 . . . . . . . . . . . 5131 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_residual_dipolar_couplings _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode residual_dipolar_couplings _RDC_list.Entry_ID 5131 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 1 $sample_1 . 5131 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHN . 1 1 9 9 LYS H . . . . 1 1 9 9 LYS N . . . 0.101 . . . . . . . . . . . . . . 5131 1 2 1DHN . 1 1 11 11 GLY H . . . . 1 1 11 11 GLY N . . . 1.562 . . . . . . . . . . . . . . 5131 1 3 1DHN . 1 1 12 12 ASP H . . . . 1 1 12 12 ASP N . . . 5.236 . . . . . . . . . . . . . . 5131 1 4 1DHN . 1 1 13 13 THR H . . . . 1 1 13 13 THR N . . . -3.932 . . . . . . . . . . . . . . 5131 1 5 1DHN . 1 1 14 14 PHE H . . . . 1 1 14 14 PHE N . . . -5.354 . . . . . . . . . . . . . . 5131 1 6 1DHN . 1 1 15 15 GLU H . . . . 1 1 15 15 GLU N . . . -4.335 . . . . . . . . . . . . . . 5131 1 7 1DHN . 1 1 16 16 VAL H . . . . 1 1 16 16 VAL N . . . 3.415 . . . . . . . . . . . . . . 5131 1 8 1DHN . 1 1 17 17 GLU H . . . . 1 1 17 17 GLU N . . . 1.393 . . . . . . . . . . . . . . 5131 1 9 1DHN . 1 1 19 19 ALA H . . . . 1 1 19 19 ALA N . . . 4.831 . . . . . . . . . . . . . . 5131 1 10 1DHN . 1 1 20 20 LYS H . . . . 1 1 20 20 LYS N . . . 3.44 . . . . . . . . . . . . . . 5131 1 11 1DHN . 1 1 21 21 THR H . . . . 1 1 21 21 THR N . . . 2.85 . . . . . . . . . . . . . . 5131 1 12 1DHN . 1 1 24 24 SER H . . . . 1 1 24 24 SER N . . . 5.332 . . . . . . . . . . . . . . 5131 1 13 1DHN . 1 1 26 26 GLY H . . . . 1 1 26 26 GLY N . . . 2.883 . . . . . . . . . . . . . . 5131 1 14 1DHN . 1 1 27 27 ILE H . . . . 1 1 27 27 ILE N . . . 7.236 . . . . . . . . . . . . . . 5131 1 15 1DHN . 1 1 28 28 SER H . . . . 1 1 28 28 SER N . . . 7.21 . . . . . . . . . . . . . . 5131 1 16 1DHN . 1 1 30 30 THR H . . . . 1 1 30 30 THR N . . . -4.535 . . . . . . . . . . . . . . 5131 1 17 1DHN . 1 1 32 32 GLY H . . . . 1 1 32 32 GLY N . . . 0.014 . . . . . . . . . . . . . . 5131 1 18 1DHN . 1 1 33 33 VAL H . . . . 1 1 33 33 VAL N . . . 2.337 . . . . . . . . . . . . . . 5131 1 19 1DHN . 1 1 41 41 GLY H . . . . 1 1 41 41 GLY N . . . 8.572 . . . . . . . . . . . . . . 5131 1 20 1DHN . 1 1 42 42 ILE H . . . . 1 1 42 42 ILE N . . . -6.372 . . . . . . . . . . . . . . 5131 1 21 1DHN . 1 1 43 43 TYR H . . . . 1 1 43 43 TYR N . . . -5.418 . . . . . . . . . . . . . . 5131 1 22 1DHN . 1 1 44 44 VAL H . . . . 1 1 44 44 VAL N . . . -3.358 . . . . . . . . . . . . . . 5131 1 23 1DHN . 1 1 45 45 LYS H . . . . 1 1 45 45 LYS N . . . 5.396 . . . . . . . . . . . . . . 5131 1 24 1DHN . 1 1 46 46 ALA H . . . . 1 1 46 46 ALA N . . . 4.835 . . . . . . . . . . . . . . 5131 1 25 1DHN . 1 1 48 48 ILE H . . . . 1 1 48 48 ILE N . . . 1.651 . . . . . . . . . . . . . . 5131 1 26 1DHN . 1 1 50 50 LYS H . . . . 1 1 50 50 LYS N . . . 3.488 . . . . . . . . . . . . . . 5131 1 27 1DHN . 1 1 51 51 GLY H . . . . 1 1 51 51 GLY N . . . 4.904 . . . . . . . . . . . . . . 5131 1 28 1DHN . 1 1 52 52 ALA H . . . . 1 1 52 52 ALA N . . . 2.435 . . . . . . . . . . . . . . 5131 1 29 1DHN . 1 1 53 53 ALA H . . . . 1 1 53 53 ALA N . . . -3.175 . . . . . . . . . . . . . . 5131 1 30 1DHN . 1 1 54 54 GLU H . . . . 1 1 54 54 GLU N . . . -2.476 . . . . . . . . . . . . . . 5131 1 31 1DHN . 1 1 55 55 SER H . . . . 1 1 55 55 SER N . . . 3.221 . . . . . . . . . . . . . . 5131 1 32 1DHN . 1 1 56 56 ASP H . . . . 1 1 56 56 ASP N . . . -2.003 . . . . . . . . . . . . . . 5131 1 33 1DHN . 1 1 57 57 GLY H . . . . 1 1 57 57 GLY N . . . -1.169 . . . . . . . . . . . . . . 5131 1 34 1DHN . 1 1 58 58 ARG H . . . . 1 1 58 58 ARG N . . . 6.001 . . . . . . . . . . . . . . 5131 1 35 1DHN . 1 1 59 59 ILE H . . . . 1 1 59 59 ILE N . . . 6.444 . . . . . . . . . . . . . . 5131 1 36 1DHN . 1 1 60 60 HIS H . . . . 1 1 60 60 HIS N . . . 4.587 . . . . . . . . . . . . . . 5131 1 37 1DHN . 1 1 61 61 LYS H . . . . 1 1 61 61 LYS N . . . 6.737 . . . . . . . . . . . . . . 5131 1 38 1DHN . 1 1 62 62 GLY H . . . . 1 1 62 62 GLY N . . . 3.252 . . . . . . . . . . . . . . 5131 1 39 1DHN . 1 1 63 63 ASP H . . . . 1 1 63 63 ASP N . . . 4.658 . . . . . . . . . . . . . . 5131 1 40 1DHN . 1 1 64 64 ARG H . . . . 1 1 64 64 ARG N . . . -4.673 . . . . . . . . . . . . . . 5131 1 41 1DHN . 1 1 66 66 LEU H . . . . 1 1 66 66 LEU N . . . 0.48 . . . . . . . . . . . . . . 5131 1 42 1DHN . 1 1 67 67 ALA H . . . . 1 1 67 67 ALA N . . . 6.338 . . . . . . . . . . . . . . 5131 1 43 1DHN . 1 1 68 68 VAL H . . . . 1 1 68 68 VAL N . . . 6.503 . . . . . . . . . . . . . . 5131 1 44 1DHN . 1 1 69 69 ASN H . . . . 1 1 69 69 ASN N . . . 4.679 . . . . . . . . . . . . . . 5131 1 45 1DHN . 1 1 70 70 GLY H . . . . 1 1 70 70 GLY N . . . 9.268 . . . . . . . . . . . . . . 5131 1 46 1DHN . 1 1 71 71 VAL H . . . . 1 1 71 71 VAL N . . . 4.6 . . . . . . . . . . . . . . 5131 1 47 1DHN . 1 1 72 72 SER H . . . . 1 1 72 72 SER N . . . 6.617 . . . . . . . . . . . . . . 5131 1 48 1DHN . 1 1 73 73 LEU H . . . . 1 1 73 73 LEU N . . . 1.758 . . . . . . . . . . . . . . 5131 1 49 1DHN . 1 1 74 74 GLU H . . . . 1 1 74 74 GLU N . . . -4.327 . . . . . . . . . . . . . . 5131 1 50 1DHN . 1 1 76 76 ALA H . . . . 1 1 76 76 ALA N . . . -2.24 . . . . . . . . . . . . . . 5131 1 51 1DHN . 1 1 77 77 THR H . . . . 1 1 77 77 THR N . . . 7.563 . . . . . . . . . . . . . . 5131 1 52 1DHN . 1 1 78 78 HIS H . . . . 1 1 78 78 HIS N . . . 1.383 . . . . . . . . . . . . . . 5131 1 53 1DHN . 1 1 79 79 LYS H . . . . 1 1 79 79 LYS N . . . 1.867 . . . . . . . . . . . . . . 5131 1 54 1DHN . 1 1 80 80 GLN H . . . . 1 1 80 80 GLN N . . . 6.356 . . . . . . . . . . . . . . 5131 1 55 1DHN . 1 1 81 81 ALA H . . . . 1 1 81 81 ALA N . . . 0.199 . . . . . . . . . . . . . . 5131 1 56 1DHN . 1 1 82 82 VAL H . . . . 1 1 82 82 VAL N . . . 0.724 . . . . . . . . . . . . . . 5131 1 57 1DHN . 1 1 83 83 GLU H . . . . 1 1 83 83 GLU N . . . 3.727 . . . . . . . . . . . . . . 5131 1 58 1DHN . 1 1 84 84 THR H . . . . 1 1 84 84 THR N . . . 4.817 . . . . . . . . . . . . . . 5131 1 59 1DHN . 1 1 85 85 LEU H . . . . 1 1 85 85 LEU N . . . 0.047 . . . . . . . . . . . . . . 5131 1 60 1DHN . 1 1 86 86 ARG H . . . . 1 1 86 86 ARG N . . . 2.997 . . . . . . . . . . . . . . 5131 1 61 1DHN . 1 1 87 87 ASN H . . . . 1 1 87 87 ASN N . . . 6.014 . . . . . . . . . . . . . . 5131 1 62 1DHN . 1 1 90 90 GLN H . . . . 1 1 90 90 GLN N . . . -0.305 . . . . . . . . . . . . . . 5131 1 63 1DHN . 1 1 91 91 VAL H . . . . 1 1 91 91 VAL N . . . 7.266 . . . . . . . . . . . . . . 5131 1 64 1DHN . 1 1 92 92 VAL H . . . . 1 1 92 92 VAL N . . . 5.456 . . . . . . . . . . . . . . 5131 1 65 1DHN . 1 1 93 93 HIS H . . . . 1 1 93 93 HIS N . . . 5.205 . . . . . . . . . . . . . . 5131 1 66 1DHN . 1 1 95 95 LEU H . . . . 1 1 95 95 LEU N . . . -0.823 . . . . . . . . . . . . . . 5131 1 67 1DHN . 1 1 96 96 LEU H . . . . 1 1 96 96 LEU N . . . -5.186 . . . . . . . . . . . . . . 5131 1 68 1DHN . 1 1 97 97 GLU H . . . . 1 1 97 97 GLU N . . . -6.112 . . . . . . . . . . . . . . 5131 1 69 1DHN . 1 1 98 98 LYS H . . . . 1 1 98 98 LYS N . . . -6.53 . . . . . . . . . . . . . . 5131 1 70 1DHN . 1 1 99 99 GLY H . . . . 1 1 99 99 GLY N . . . 5.964 . . . . . . . . . . . . . . 5131 1 71 1DHN . 1 1 100 100 GLN H . . . . 1 1 100 100 GLN N . . . 0.404 . . . . . . . . . . . . . . 5131 1 72 1DHN . 1 1 101 101 VAL H . . . . 1 1 101 101 VAL N . . . -0.286 . . . . . . . . . . . . . . 5131 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_15N-NOE_values_set_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode 15N-NOE_values_set_1 _Heteronucl_NOE_list.Entry_ID 5131 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type . _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_1 . 5131 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 11 11 GLY N N 15 . 1 1 11 11 GLY H H 1 -0.2402 0.0577 . . . . . . . . . . 5131 1 2 . 1 1 12 12 ASP N N 15 . 1 1 12 12 ASP H H 1 -0.2823 0.0329 . . . . . . . . . . 5131 1 3 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 -0.2092 0.0519 . . . . . . . . . . 5131 1 4 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 -0.2381 0.0529 . . . . . . . . . . 5131 1 5 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 -0.2204 0.0366 . . . . . . . . . . 5131 1 6 . 1 1 19 19 ALA N N 15 . 1 1 19 19 ALA H H 1 -0.2374 0.0303 . . . . . . . . . . 5131 1 7 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 -0.2720 0.0303 . . . . . . . . . . 5131 1 8 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 -0.2710 0.0351 . . . . . . . . . . 5131 1 9 . 1 1 22 22 ASP N N 15 . 1 1 22 22 ASP H H 1 -0.2200 0.0705 . . . . . . . . . . 5131 1 10 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 -0.2352 0.0317 . . . . . . . . . . 5131 1 11 . 1 1 24 24 SER N N 15 . 1 1 24 24 SER H H 1 -0.2507 0.0260 . . . . . . . . . . 5131 1 12 . 1 1 26 26 GLY N N 15 . 1 1 26 26 GLY H H 1 -0.2250 0.0362 . . . . . . . . . . 5131 1 13 . 1 1 27 27 ILE N N 15 . 1 1 27 27 ILE H H 1 -0.2019 0.0351 . . . . . . . . . . 5131 1 14 . 1 1 28 28 SER N N 15 . 1 1 28 28 SER H H 1 -0.2280 0.0341 . . . . . . . . . . 5131 1 15 . 1 1 29 29 VAL N N 15 . 1 1 29 29 VAL H H 1 -0.2097 0.0491 . . . . . . . . . . 5131 1 16 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 -0.2145 0.0446 . . . . . . . . . . 5131 1 17 . 1 1 31 31 GLY N N 15 . 1 1 31 31 GLY H H 1 -0.1815 0.0452 . . . . . . . . . . 5131 1 18 . 1 1 32 32 GLY N N 15 . 1 1 32 32 GLY H H 1 -0.3335 0.1099 . . . . . . . . . . 5131 1 19 . 1 1 34 34 ASN N N 15 . 1 1 34 34 ASN H H 1 -0.2643 0.0583 . . . . . . . . . . 5131 1 20 . 1 1 35 35 THR N N 15 . 1 1 35 35 THR H H 1 -0.2973 0.0604 . . . . . . . . . . 5131 1 21 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 -0.3337 0.0440 . . . . . . . . . . 5131 1 22 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 -0.3207 0.0581 . . . . . . . . . . 5131 1 23 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 -0.2564 0.0832 . . . . . . . . . . 5131 1 24 . 1 1 43 43 TYR N N 15 . 1 1 43 43 TYR H H 1 -0.2029 0.0455 . . . . . . . . . . 5131 1 25 . 1 1 45 45 LYS N N 15 . 1 1 45 45 LYS H H 1 -0.1496 0.0547 . . . . . . . . . . 5131 1 26 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 -0.2186 0.0314 . . . . . . . . . . 5131 1 27 . 1 1 47 47 ILE N N 15 . 1 1 47 47 ILE H H 1 -0.2238 0.0341 . . . . . . . . . . 5131 1 28 . 1 1 48 48 ILE N N 15 . 1 1 48 48 ILE H H 1 -0.2074 0.0349 . . . . . . . . . . 5131 1 29 . 1 1 50 50 LYS N N 15 . 1 1 50 50 LYS H H 1 -0.2175 0.0344 . . . . . . . . . . 5131 1 30 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 -0.1913 0.0320 . . . . . . . . . . 5131 1 31 . 1 1 52 52 ALA N N 15 . 1 1 52 52 ALA H H 1 -0.2158 0.0293 . . . . . . . . . . 5131 1 32 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 -0.1897 0.0311 . . . . . . . . . . 5131 1 33 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 -0.1926 0.0430 . . . . . . . . . . 5131 1 34 . 1 1 55 55 SER N N 15 . 1 1 55 55 SER H H 1 -0.1974 0.0312 . . . . . . . . . . 5131 1 35 . 1 1 56 56 ASP N N 15 . 1 1 56 56 ASP H H 1 -0.2039 0.0377 . . . . . . . . . . 5131 1 36 . 1 1 57 57 GLY N N 15 . 1 1 57 57 GLY H H 1 -0.2134 0.0403 . . . . . . . . . . 5131 1 37 . 1 1 58 58 ARG N N 15 . 1 1 58 58 ARG H H 1 -0.1945 0.0552 . . . . . . . . . . 5131 1 38 . 1 1 60 60 HIS N N 15 . 1 1 60 60 HIS H H 1 -0.1825 0.0498 . . . . . . . . . . 5131 1 39 . 1 1 62 62 GLY N N 15 . 1 1 62 62 GLY H H 1 -0.1966 0.0449 . . . . . . . . . . 5131 1 40 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 -0.1869 0.0315 . . . . . . . . . . 5131 1 41 . 1 1 64 64 ARG N N 15 . 1 1 64 64 ARG H H 1 -0.2305 0.0438 . . . . . . . . . . 5131 1 42 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 -0.2156 0.0402 . . . . . . . . . . 5131 1 43 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 -0.2033 0.0475 . . . . . . . . . . 5131 1 44 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 -0.1962 0.0339 . . . . . . . . . . 5131 1 45 . 1 1 69 69 ASN N N 15 . 1 1 69 69 ASN H H 1 -0.1916 0.0483 . . . . . . . . . . 5131 1 46 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 -0.1943 0.0347 . . . . . . . . . . 5131 1 47 . 1 1 71 71 VAL N N 15 . 1 1 71 71 VAL H H 1 -0.1973 0.0337 . . . . . . . . . . 5131 1 48 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 -0.2530 0.0431 . . . . . . . . . . 5131 1 49 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 -0.2744 0.0272 . . . . . . . . . . 5131 1 50 . 1 1 75 75 GLY N N 15 . 1 1 75 75 GLY H H 1 -0.2152 0.0568 . . . . . . . . . . 5131 1 51 . 1 1 76 76 ALA N N 15 . 1 1 76 76 ALA H H 1 -0.1990 0.0386 . . . . . . . . . . 5131 1 52 . 1 1 77 77 THR N N 15 . 1 1 77 77 THR H H 1 -0.2307 0.0381 . . . . . . . . . . 5131 1 53 . 1 1 78 78 HIS N N 15 . 1 1 78 78 HIS H H 1 -0.1845 0.0377 . . . . . . . . . . 5131 1 54 . 1 1 79 79 LYS N N 15 . 1 1 79 79 LYS H H 1 -0.2061 0.0388 . . . . . . . . . . 5131 1 55 . 1 1 80 80 GLN N N 15 . 1 1 80 80 GLN H H 1 -0.1953 0.0313 . . . . . . . . . . 5131 1 56 . 1 1 81 81 ALA N N 15 . 1 1 81 81 ALA H H 1 -0.2066 0.0299 . . . . . . . . . . 5131 1 57 . 1 1 83 83 GLU N N 15 . 1 1 83 83 GLU H H 1 -0.2157 0.0334 . . . . . . . . . . 5131 1 58 . 1 1 86 86 ARG N N 15 . 1 1 86 86 ARG H H 1 -0.2294 0.0312 . . . . . . . . . . 5131 1 59 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 -0.2004 0.0299 . . . . . . . . . . 5131 1 60 . 1 1 88 88 THR N N 15 . 1 1 88 88 THR H H 1 -0.3828 0.0290 . . . . . . . . . . 5131 1 61 . 1 1 91 91 VAL N N 15 . 1 1 91 91 VAL H H 1 -0.2215 0.0254 . . . . . . . . . . 5131 1 62 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 -0.2072 0.0372 . . . . . . . . . . 5131 1 63 . 1 1 93 93 HIS N N 15 . 1 1 93 93 HIS H H 1 -0.1868 0.0342 . . . . . . . . . . 5131 1 64 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 -0.1867 0.0386 . . . . . . . . . . 5131 1 65 . 1 1 95 95 LEU N N 15 . 1 1 95 95 LEU H H 1 -0.1798 0.0469 . . . . . . . . . . 5131 1 66 . 1 1 97 97 GLU N N 15 . 1 1 97 97 GLU H H 1 -0.1744 0.0423 . . . . . . . . . . 5131 1 67 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 -0.1559 0.0484 . . . . . . . . . . 5131 1 68 . 1 1 99 99 GLY N N 15 . 1 1 99 99 GLY H H 1 -0.2377 0.0589 . . . . . . . . . . 5131 1 69 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 -0.9005 0.0257 . . . . . . . . . . 5131 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation_values_set_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_values_set_1 _Heteronucl_T1_list.Entry_ID 5131 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_1 . 5131 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 11 11 GLY N . . 0.5513 0.0209 . . . . . 5131 1 2 . 1 1 12 12 ASP N . . 0.5414 0.0119 . . . . . 5131 1 3 . 1 1 13 13 THR N . . 0.5931 0.0194 . . . . . 5131 1 4 . 1 1 14 14 PHE N . . 0.5767 0.0196 . . . . . 5131 1 5 . 1 1 17 17 GLU N . . 0.6160 0.0192 . . . . . 5131 1 6 . 1 1 18 18 LEU N . . 0.6041 0.0146 . . . . . 5131 1 7 . 1 1 19 19 ALA N . . 0.6089 0.0100 . . . . . 5131 1 8 . 1 1 20 20 LYS N . . 0.5727 0.0098 . . . . . 5131 1 9 . 1 1 21 21 THR N . . 0.5770 0.0121 . . . . . 5131 1 10 . 1 1 22 22 ASP N . . 0.5234 0.0289 . . . . . 5131 1 11 . 1 1 23 23 GLY N . . 0.5312 0.0108 . . . . . 5131 1 12 . 1 1 24 24 SER N . . 0.5524 0.0082 . . . . . 5131 1 13 . 1 1 26 26 GLY N . . 0.5250 0.0127 . . . . . 5131 1 14 . 1 1 27 27 ILE N . . 0.5334 0.0124 . . . . . 5131 1 15 . 1 1 28 28 SER N . . 0.5861 0.0129 . . . . . 5131 1 16 . 1 1 29 29 VAL N . . 0.5282 0.0183 . . . . . 5131 1 17 . 1 1 30 30 THR N . . 0.5709 0.0160 . . . . . 5131 1 18 . 1 1 31 31 GLY N . . 0.5290 0.0166 . . . . . 5131 1 19 . 1 1 32 32 GLY N . . 0.5603 0.0463 . . . . . 5131 1 20 . 1 1 33 33 VAL N . . 0.5429 0.0167 . . . . . 5131 1 21 . 1 1 34 34 ASN N . . 0.4885 0.0196 . . . . . 5131 1 22 . 1 1 35 35 THR N . . 0.5212 0.0233 . . . . . 5131 1 23 . 1 1 37 37 VAL N . . 0.5300 0.0154 . . . . . 5131 1 24 . 1 1 38 38 ARG N . . 0.5012 0.0199 . . . . . 5131 1 25 . 1 1 40 40 GLY N . . 0.4790 0.0152 . . . . . 5131 1 26 . 1 1 41 41 GLY N . . 0.5379 0.0320 . . . . . 5131 1 27 . 1 1 42 42 ILE N . . 0.5419 0.0179 . . . . . 5131 1 28 . 1 1 43 43 TYR N . . 0.5812 0.0182 . . . . . 5131 1 29 . 1 1 44 44 VAL N . . 0.5849 0.0147 . . . . . 5131 1 30 . 1 1 45 45 LYS N . . 0.5364 0.0198 . . . . . 5131 1 31 . 1 1 46 46 ALA N . . 0.5890 0.0113 . . . . . 5131 1 32 . 1 1 47 47 ILE N . . 0.5977 0.0129 . . . . . 5131 1 33 . 1 1 48 48 ILE N . . 0.5402 0.0120 . . . . . 5131 1 34 . 1 1 50 50 LYS N . . 0.6024 0.0131 . . . . . 5131 1 35 . 1 1 51 51 GLY N . . 0.5363 0.0110 . . . . . 5131 1 36 . 1 1 52 52 ALA N . . 0.5546 0.0092 . . . . . 5131 1 37 . 1 1 53 53 ALA N . . 0.5744 0.0100 . . . . . 5131 1 38 . 1 1 54 54 GLU N . . 0.5454 0.0165 . . . . . 5131 1 39 . 1 1 55 55 SER N . . 0.5776 0.0099 . . . . . 5131 1 40 . 1 1 56 56 ASP N . . 0.5687 0.0129 . . . . . 5131 1 41 . 1 1 57 57 GLY N . . 0.5765 0.0164 . . . . . 5131 1 42 . 1 1 58 58 ARG N . . 0.5543 0.0197 . . . . . 5131 1 43 . 1 1 59 59 ILE N . . 0.5678 0.0198 . . . . . 5131 1 44 . 1 1 60 60 HIS N . . 0.5440 0.0189 . . . . . 5131 1 45 . 1 1 62 62 GLY N . . 0.5799 0.0170 . . . . . 5131 1 46 . 1 1 63 63 ASP N . . 0.5401 0.0102 . . . . . 5131 1 47 . 1 1 64 64 ARG N . . 0.5729 0.0171 . . . . . 5131 1 48 . 1 1 65 65 VAL N . . 0.5772 0.0162 . . . . . 5131 1 49 . 1 1 66 66 LEU N . . 0.5858 0.0178 . . . . . 5131 1 50 . 1 1 67 67 ALA N . . 0.5810 0.0125 . . . . . 5131 1 51 . 1 1 68 68 VAL N . . 0.6008 0.0149 . . . . . 5131 1 52 . 1 1 69 69 ASN N . . 0.5531 0.0177 . . . . . 5131 1 53 . 1 1 70 70 GLY N . . 0.5304 0.0122 . . . . . 5131 1 54 . 1 1 71 71 VAL N . . 0.5792 0.0121 . . . . . 5131 1 55 . 1 1 73 73 LEU N . . 0.5970 0.0181 . . . . . 5131 1 56 . 1 1 74 74 GLU N . . 0.5532 0.0087 . . . . . 5131 1 57 . 1 1 75 75 GLY N . . 0.5427 0.0204 . . . . . 5131 1 58 . 1 1 76 76 ALA N . . 0.5699 0.0125 . . . . . 5131 1 59 . 1 1 77 77 THR N . . 0.5585 0.0131 . . . . . 5131 1 60 . 1 1 78 78 HIS N . . 0.5196 0.0119 . . . . . 5131 1 61 . 1 1 79 79 LYS N . . 0.5714 0.0127 . . . . . 5131 1 62 . 1 1 80 80 GLN N . . 0.5448 0.0099 . . . . . 5131 1 63 . 1 1 81 81 ALA N . . 0.5518 0.0099 . . . . . 5131 1 64 . 1 1 83 83 GLU N . . 0.5574 0.0105 . . . . . 5131 1 65 . 1 1 86 86 ARG N . . 0.5756 0.0096 . . . . . 5131 1 66 . 1 1 87 87 ASN N . . 0.5905 0.0092 . . . . . 5131 1 67 . 1 1 88 88 THR N . . 0.6663 0.0130 . . . . . 5131 1 68 . 1 1 89 89 GLY N . . 0.5353 0.0154 . . . . . 5131 1 69 . 1 1 90 90 GLN N . . 0.5514 0.0160 . . . . . 5131 1 70 . 1 1 91 91 VAL N . . 0.5778 0.0085 . . . . . 5131 1 71 . 1 1 92 92 VAL N . . 0.5764 0.0142 . . . . . 5131 1 72 . 1 1 93 93 HIS N . . 0.5812 0.0141 . . . . . 5131 1 73 . 1 1 94 94 LEU N . . 0.6038 0.0147 . . . . . 5131 1 74 . 1 1 95 95 LEU N . . 0.5930 0.0174 . . . . . 5131 1 75 . 1 1 97 97 GLU N . . 0.5977 0.0182 . . . . . 5131 1 76 . 1 1 98 98 LYS N . . 0.5562 0.0172 . . . . . 5131 1 77 . 1 1 99 99 GLY N . . 0.5579 0.0235 . . . . . 5131 1 78 . 1 1 101 101 VAL N . . 0.6037 0.0073 . . . . . 5131 1 stop_ save_