data_5008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5008 _Entry.Title ; Assignment of 1H,13C and 15N backbone resonances of p13suc1 proteins -- wild type ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-05-09 _Entry.Accession_date 2001-05-09 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _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 Benoit Odaert . . . 5008 2 Isabelle Landrieu . . . 5008 3 Klaas Dijkstra . . . 5008 4 Gea Schuurman-wolters . . . 5008 5 Peter Casteels . . . 5008 6 Jean-Michel Wieruszeski . . . 5008 7 Ruud Scheek . M. . 5008 8 Guy Lippens . . . 5008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 85 5008 '13C chemical shifts' 266 5008 '15N chemical shifts' 85 5008 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 . . 2002-08-22 2001-05-09 original author . 5008 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5009 'PA90 mutant' 5008 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5008 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of the 1H, 13C and 15N resonances and secondary structure of the monomeric p13suc1 protein of Saccharomyces pombe ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 2 _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 155 _Citation.Page_last 156 _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 Benoit Odaert . . . 5008 1 2 Isabelle Landrieu . . . 5008 1 3 Klaas Dijkstra . . . 5008 1 4 Gea Schuurman-Wolters . . . 5008 1 5 Peter Casteels . . . 5008 1 6 Jean-Michel Wieruszeski . . . 5008 1 7 Ruud Scheek . M. . 5008 1 8 Guy Lippens . . . 5008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_suc1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_suc1 _Assembly.Entry_ID 5008 _Assembly.ID 1 _Assembly.Name p13suc1 _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 5008 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 'p13 wild type' 1 $P13WT . . . native . . . . . 5008 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID p13suc1 system 5008 1 suc1 abbreviation 5008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_P13WT _Entity.Sf_category entity _Entity.Sf_framecode P13WT _Entity.Entry_ID 5008 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name suc1 _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 ; MSKSGVPRLLTASERERLEP FIDQIHYSPRYADDEYEYRH VMLPKAMLKAIPTDYFNPET GTLRILQEEEWRGLGITQSL GWEMYEVHVPEPHILLFKRE KDYQMKFSQQRGG ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5009 . P13PA90 . . . . . 100.00 113 99.12 99.12 5.13e-76 . . . . 5008 1 2 no PDB 1PUC . "P13suc1 In A Strand-Exchanged Dimer" . . . . . 92.92 105 100.00 100.00 2.75e-70 . . . . 5008 1 3 no PDB 1SCE . "Crystal Structure Of The Cell Cycle Regulatory Protein Suc1 Reveals A Novel Beta-Hinge Conformational Switch" . . . . . 100.00 112 99.12 99.12 4.27e-74 . . . . 5008 1 4 no EMBL CAA21308 . "cyclin-dependent protein kinase regulatory subunit Suc1 [Schizosaccharomyces pombe]" . . . . . 100.00 113 100.00 100.00 6.81e-77 . . . . 5008 1 5 no GB AAA35346 . "cell division protein [Schizosaccharomyces pombe]" . . . . . 100.00 113 100.00 100.00 6.81e-77 . . . . 5008 1 6 no REF NP_595431 . "cyclin-dependent protein kinase regulatory subunit Suc1 [Schizosaccharomyces pombe 972h-]" . . . . . 100.00 113 100.00 100.00 6.81e-77 . . . . 5008 1 7 no SP P08463 . "RecName: Full=Cyclin-dependent kinases regulatory subunit; AltName: Full=P13 [Schizosaccharomyces pombe 972h-]" . . . . . 100.00 113 100.00 100.00 6.81e-77 . . . . 5008 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID suc1 common 5008 1 p13suc1 variant 5008 1 suc1 abbreviation 5008 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 . 5008 1 2 . SER . 5008 1 3 . LYS . 5008 1 4 . SER . 5008 1 5 . GLY . 5008 1 6 . VAL . 5008 1 7 . PRO . 5008 1 8 . ARG . 5008 1 9 . LEU . 5008 1 10 . LEU . 5008 1 11 . THR . 5008 1 12 . ALA . 5008 1 13 . SER . 5008 1 14 . GLU . 5008 1 15 . ARG . 5008 1 16 . GLU . 5008 1 17 . ARG . 5008 1 18 . LEU . 5008 1 19 . GLU . 5008 1 20 . PRO . 5008 1 21 . PHE . 5008 1 22 . ILE . 5008 1 23 . ASP . 5008 1 24 . GLN . 5008 1 25 . ILE . 5008 1 26 . HIS . 5008 1 27 . TYR . 5008 1 28 . SER . 5008 1 29 . PRO . 5008 1 30 . ARG . 5008 1 31 . TYR . 5008 1 32 . ALA . 5008 1 33 . ASP . 5008 1 34 . ASP . 5008 1 35 . GLU . 5008 1 36 . TYR . 5008 1 37 . GLU . 5008 1 38 . TYR . 5008 1 39 . ARG . 5008 1 40 . HIS . 5008 1 41 . VAL . 5008 1 42 . MET . 5008 1 43 . LEU . 5008 1 44 . PRO . 5008 1 45 . LYS . 5008 1 46 . ALA . 5008 1 47 . MET . 5008 1 48 . LEU . 5008 1 49 . LYS . 5008 1 50 . ALA . 5008 1 51 . ILE . 5008 1 52 . PRO . 5008 1 53 . THR . 5008 1 54 . ASP . 5008 1 55 . TYR . 5008 1 56 . PHE . 5008 1 57 . ASN . 5008 1 58 . PRO . 5008 1 59 . GLU . 5008 1 60 . THR . 5008 1 61 . GLY . 5008 1 62 . THR . 5008 1 63 . LEU . 5008 1 64 . ARG . 5008 1 65 . ILE . 5008 1 66 . LEU . 5008 1 67 . GLN . 5008 1 68 . GLU . 5008 1 69 . GLU . 5008 1 70 . GLU . 5008 1 71 . TRP . 5008 1 72 . ARG . 5008 1 73 . GLY . 5008 1 74 . LEU . 5008 1 75 . GLY . 5008 1 76 . ILE . 5008 1 77 . THR . 5008 1 78 . GLN . 5008 1 79 . SER . 5008 1 80 . LEU . 5008 1 81 . GLY . 5008 1 82 . TRP . 5008 1 83 . GLU . 5008 1 84 . MET . 5008 1 85 . TYR . 5008 1 86 . GLU . 5008 1 87 . VAL . 5008 1 88 . HIS . 5008 1 89 . VAL . 5008 1 90 . PRO . 5008 1 91 . GLU . 5008 1 92 . PRO . 5008 1 93 . HIS . 5008 1 94 . ILE . 5008 1 95 . LEU . 5008 1 96 . LEU . 5008 1 97 . PHE . 5008 1 98 . LYS . 5008 1 99 . ARG . 5008 1 100 . GLU . 5008 1 101 . LYS . 5008 1 102 . ASP . 5008 1 103 . TYR . 5008 1 104 . GLN . 5008 1 105 . MET . 5008 1 106 . LYS . 5008 1 107 . PHE . 5008 1 108 . SER . 5008 1 109 . GLN . 5008 1 110 . GLN . 5008 1 111 . ARG . 5008 1 112 . GLY . 5008 1 113 . GLY . 5008 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 5008 1 . SER 2 2 5008 1 . LYS 3 3 5008 1 . SER 4 4 5008 1 . GLY 5 5 5008 1 . VAL 6 6 5008 1 . PRO 7 7 5008 1 . ARG 8 8 5008 1 . LEU 9 9 5008 1 . LEU 10 10 5008 1 . THR 11 11 5008 1 . ALA 12 12 5008 1 . SER 13 13 5008 1 . GLU 14 14 5008 1 . ARG 15 15 5008 1 . GLU 16 16 5008 1 . ARG 17 17 5008 1 . LEU 18 18 5008 1 . GLU 19 19 5008 1 . PRO 20 20 5008 1 . PHE 21 21 5008 1 . ILE 22 22 5008 1 . ASP 23 23 5008 1 . GLN 24 24 5008 1 . ILE 25 25 5008 1 . HIS 26 26 5008 1 . TYR 27 27 5008 1 . SER 28 28 5008 1 . PRO 29 29 5008 1 . ARG 30 30 5008 1 . TYR 31 31 5008 1 . ALA 32 32 5008 1 . ASP 33 33 5008 1 . ASP 34 34 5008 1 . GLU 35 35 5008 1 . TYR 36 36 5008 1 . GLU 37 37 5008 1 . TYR 38 38 5008 1 . ARG 39 39 5008 1 . HIS 40 40 5008 1 . VAL 41 41 5008 1 . MET 42 42 5008 1 . LEU 43 43 5008 1 . PRO 44 44 5008 1 . LYS 45 45 5008 1 . ALA 46 46 5008 1 . MET 47 47 5008 1 . LEU 48 48 5008 1 . LYS 49 49 5008 1 . ALA 50 50 5008 1 . ILE 51 51 5008 1 . PRO 52 52 5008 1 . THR 53 53 5008 1 . ASP 54 54 5008 1 . TYR 55 55 5008 1 . PHE 56 56 5008 1 . ASN 57 57 5008 1 . PRO 58 58 5008 1 . GLU 59 59 5008 1 . THR 60 60 5008 1 . GLY 61 61 5008 1 . THR 62 62 5008 1 . LEU 63 63 5008 1 . ARG 64 64 5008 1 . ILE 65 65 5008 1 . LEU 66 66 5008 1 . GLN 67 67 5008 1 . GLU 68 68 5008 1 . GLU 69 69 5008 1 . GLU 70 70 5008 1 . TRP 71 71 5008 1 . ARG 72 72 5008 1 . GLY 73 73 5008 1 . LEU 74 74 5008 1 . GLY 75 75 5008 1 . ILE 76 76 5008 1 . THR 77 77 5008 1 . GLN 78 78 5008 1 . SER 79 79 5008 1 . LEU 80 80 5008 1 . GLY 81 81 5008 1 . TRP 82 82 5008 1 . GLU 83 83 5008 1 . MET 84 84 5008 1 . TYR 85 85 5008 1 . GLU 86 86 5008 1 . VAL 87 87 5008 1 . HIS 88 88 5008 1 . VAL 89 89 5008 1 . PRO 90 90 5008 1 . GLU 91 91 5008 1 . PRO 92 92 5008 1 . HIS 93 93 5008 1 . ILE 94 94 5008 1 . LEU 95 95 5008 1 . LEU 96 96 5008 1 . PHE 97 97 5008 1 . LYS 98 98 5008 1 . ARG 99 99 5008 1 . GLU 100 100 5008 1 . LYS 101 101 5008 1 . ASP 102 102 5008 1 . TYR 103 103 5008 1 . GLN 104 104 5008 1 . MET 105 105 5008 1 . LYS 106 106 5008 1 . PHE 107 107 5008 1 . SER 108 108 5008 1 . GLN 109 109 5008 1 . GLN 110 110 5008 1 . ARG 111 111 5008 1 . GLY 112 112 5008 1 . GLY 113 113 5008 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 5008 _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 $P13WT . 4896 . . 'Schizosaccharomyces pombe' 'fission yeast' . . Eukaryota Fungi Schizosaccharomyces pombe . . . . . . . . . . . . . . . . . . . . . 5008 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 5008 _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 $P13WT . 'recombinat technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pRK172 . . . . . . 5008 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5008 _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 suc1 [U-15N] . . 1 $P13WT . . . 1.0 2.0 mM . . . . 5008 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5008 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 suc1 '[U-13C; U-15N]' . . 1 $P13WT . . . 1.0 2.0 mM . . . . 5008 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5008 _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 6.8 0.1 na 5008 1 temperature 293 0.5 K 5008 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5008 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 5008 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 5008 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 5008 _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 HNCA/HNcaCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5008 1 2 HNCO/HNcaCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5008 1 3 CBCANH/CBCAcoNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5008 1 4 '15N NOESY/TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5008 1 5 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5008 1 6 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5008 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 5008 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA/HNcaCO _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 5008 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO/HNcaCO _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 5008 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCANH/CBCAcoNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5008 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N NOESY/TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5008 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N 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_ 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 5008 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '13C 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 5008 _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 . . . . . . . . . 5008 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5008 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5008 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5008 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5008 1 . . 2 $sample_2 . 5008 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS C C 13 176.700 . . 1 . . . . . . . . 5008 1 2 . 1 1 3 3 LYS CA C 13 56.770 . . 1 . . . . . . . . 5008 1 3 . 1 1 3 3 LYS CB C 13 33.110 . . 1 . . . . . . . . 5008 1 4 . 1 1 4 4 SER H H 1 8.510 . . 1 . . . . . . . . 5008 1 5 . 1 1 4 4 SER C C 13 174.900 . . 1 . . . . . . . . 5008 1 6 . 1 1 4 4 SER CA C 13 58.560 . . 1 . . . . . . . . 5008 1 7 . 1 1 4 4 SER CB C 13 63.920 . . 1 . . . . . . . . 5008 1 8 . 1 1 4 4 SER N N 15 116.900 . . 1 . . . . . . . . 5008 1 9 . 1 1 5 5 GLY H H 1 8.370 . . 1 . . . . . . . . 5008 1 10 . 1 1 5 5 GLY C C 13 173.700 . . 1 . . . . . . . . 5008 1 11 . 1 1 5 5 GLY CA C 13 45.060 . . 1 . . . . . . . . 5008 1 12 . 1 1 5 5 GLY N N 15 110.600 . . 1 . . . . . . . . 5008 1 13 . 1 1 6 6 VAL H H 1 8.080 . . 1 . . . . . . . . 5008 1 14 . 1 1 6 6 VAL C C 13 174.800 . . 1 . . . . . . . . 5008 1 15 . 1 1 6 6 VAL CA C 13 59.830 . . 1 . . . . . . . . 5008 1 16 . 1 1 6 6 VAL CB C 13 32.400 . . 1 . . . . . . . . 5008 1 17 . 1 1 6 6 VAL N N 15 120.400 . . 1 . . . . . . . . 5008 1 18 . 1 1 7 7 PRO C C 13 174.700 . . 1 . . . . . . . . 5008 1 19 . 1 1 7 7 PRO CA C 13 62.750 . . 1 . . . . . . . . 5008 1 20 . 1 1 7 7 PRO CB C 13 32.760 . . 1 . . . . . . . . 5008 1 21 . 1 1 8 8 ARG H H 1 9.860 . . 1 . . . . . . . . 5008 1 22 . 1 1 8 8 ARG C C 13 175.300 . . 1 . . . . . . . . 5008 1 23 . 1 1 8 8 ARG CA C 13 55.760 . . 1 . . . . . . . . 5008 1 24 . 1 1 8 8 ARG CB C 13 29.990 . . 1 . . . . . . . . 5008 1 25 . 1 1 8 8 ARG N N 15 127.400 . . 1 . . . . . . . . 5008 1 26 . 1 1 9 9 LEU H H 1 8.600 . . 1 . . . . . . . . 5008 1 27 . 1 1 9 9 LEU C C 13 177.800 . . 1 . . . . . . . . 5008 1 28 . 1 1 9 9 LEU CA C 13 54.200 . . 1 . . . . . . . . 5008 1 29 . 1 1 9 9 LEU CB C 13 41.710 . . 1 . . . . . . . . 5008 1 30 . 1 1 9 9 LEU N N 15 126.700 . . 1 . . . . . . . . 5008 1 31 . 1 1 10 10 LEU H H 1 8.670 . . 1 . . . . . . . . 5008 1 32 . 1 1 10 10 LEU C C 13 179.500 . . 1 . . . . . . . . 5008 1 33 . 1 1 10 10 LEU CA C 13 54.880 . . 1 . . . . . . . . 5008 1 34 . 1 1 10 10 LEU CB C 13 42.500 . . 1 . . . . . . . . 5008 1 35 . 1 1 10 10 LEU N N 15 122.100 . . 1 . . . . . . . . 5008 1 36 . 1 1 11 11 THR H H 1 9.500 . . 1 . . . . . . . . 5008 1 37 . 1 1 11 11 THR C C 13 175.600 . . 1 . . . . . . . . 5008 1 38 . 1 1 11 11 THR CA C 13 60.850 . . 1 . . . . . . . . 5008 1 39 . 1 1 11 11 THR CB C 13 70.700 . . 1 . . . . . . . . 5008 1 40 . 1 1 11 11 THR N N 15 114.400 . . 1 . . . . . . . . 5008 1 41 . 1 1 12 12 ALA H H 1 8.990 . . 1 . . . . . . . . 5008 1 42 . 1 1 12 12 ALA C C 13 181.000 . . 1 . . . . . . . . 5008 1 43 . 1 1 12 12 ALA CA C 13 55.990 . . 1 . . . . . . . . 5008 1 44 . 1 1 12 12 ALA CB C 13 17.910 . . 1 . . . . . . . . 5008 1 45 . 1 1 12 12 ALA N N 15 122.800 . . 1 . . . . . . . . 5008 1 46 . 1 1 13 13 SER H H 1 8.510 . . 1 . . . . . . . . 5008 1 47 . 1 1 13 13 SER C C 13 177.700 . . 1 . . . . . . . . 5008 1 48 . 1 1 13 13 SER CA C 13 61.380 . . 1 . . . . . . . . 5008 1 49 . 1 1 13 13 SER CB C 13 62.360 . . 1 . . . . . . . . 5008 1 50 . 1 1 13 13 SER N N 15 112.500 . . 1 . . . . . . . . 5008 1 51 . 1 1 14 14 GLU H H 1 7.610 . . 1 . . . . . . . . 5008 1 52 . 1 1 14 14 GLU C C 13 18. . . 1 . . . . . . . . 5008 1 53 . 1 1 14 14 GLU CA C 13 58.990 . . 1 . . . . . . . . 5008 1 54 . 1 1 14 14 GLU CB C 13 30.770 . . 1 . . . . . . . . 5008 1 55 . 1 1 14 14 GLU N N 15 122.200 . . 1 . . . . . . . . 5008 1 56 . 1 1 15 15 ARG H H 1 8.610 . . 1 . . . . . . . . 5008 1 57 . 1 1 15 15 ARG C C 13 179.600 . . 1 . . . . . . . . 5008 1 58 . 1 1 15 15 ARG CA C 13 59.610 . . 1 . . . . . . . . 5008 1 59 . 1 1 15 15 ARG CB C 13 29.720 . . 1 . . . . . . . . 5008 1 60 . 1 1 15 15 ARG N N 15 118.800 . . 1 . . . . . . . . 5008 1 61 . 1 1 16 16 GLU H H 1 8.190 . . 1 . . . . . . . . 5008 1 62 . 1 1 16 16 GLU C C 13 179.300 . . 1 . . . . . . . . 5008 1 63 . 1 1 16 16 GLU CA C 13 59.510 . . 1 . . . . . . . . 5008 1 64 . 1 1 16 16 GLU CB C 13 29.660 . . 1 . . . . . . . . 5008 1 65 . 1 1 16 16 GLU N N 15 119.700 . . 1 . . . . . . . . 5008 1 66 . 1 1 17 17 ARG H H 1 7.290 . . 1 . . . . . . . . 5008 1 67 . 1 1 17 17 ARG C C 13 177.000 . . 1 . . . . . . . . 5008 1 68 . 1 1 17 17 ARG CA C 13 58.220 . . 1 . . . . . . . . 5008 1 69 . 1 1 17 17 ARG CB C 13 30.740 . . 1 . . . . . . . . 5008 1 70 . 1 1 17 17 ARG N N 15 115.600 . . 1 . . . . . . . . 5008 1 71 . 1 1 18 18 LEU H H 1 7.430 . . 1 . . . . . . . . 5008 1 72 . 1 1 18 18 LEU C C 13 177.800 . . 1 . . . . . . . . 5008 1 73 . 1 1 18 18 LEU CA C 13 55.320 . . 1 . . . . . . . . 5008 1 74 . 1 1 18 18 LEU CB C 13 42.740 . . 1 . . . . . . . . 5008 1 75 . 1 1 18 18 LEU N N 15 114.500 . . 1 . . . . . . . . 5008 1 76 . 1 1 19 19 GLU H H 1 7.580 . . 1 . . . . . . . . 5008 1 77 . 1 1 19 19 GLU C C 13 175.000 . . 1 . . . . . . . . 5008 1 78 . 1 1 19 19 GLU CA C 13 60.900 . . 1 . . . . . . . . 5008 1 79 . 1 1 19 19 GLU CB C 13 27.930 . . 1 . . . . . . . . 5008 1 80 . 1 1 19 19 GLU N N 15 120.100 . . 1 . . . . . . . . 5008 1 81 . 1 1 20 20 PRO C C 13 177.000 . . 1 . . . . . . . . 5008 1 82 . 1 1 20 20 PRO CA C 13 65.210 . . 1 . . . . . . . . 5008 1 83 . 1 1 20 20 PRO CB C 13 31.360 . . 1 . . . . . . . . 5008 1 84 . 1 1 21 21 PHE H H 1 7.730 . . 1 . . . . . . . . 5008 1 85 . 1 1 21 21 PHE C C 13 177.500 . . 1 . . . . . . . . 5008 1 86 . 1 1 21 21 PHE CA C 13 58.570 . . 1 . . . . . . . . 5008 1 87 . 1 1 21 21 PHE CB C 13 41.350 . . 1 . . . . . . . . 5008 1 88 . 1 1 21 21 PHE N N 15 111.700 . . 1 . . . . . . . . 5008 1 89 . 1 1 22 22 ILE H H 1 7.340 . . 1 . . . . . . . . 5008 1 90 . 1 1 22 22 ILE C C 13 178.500 . . 1 . . . . . . . . 5008 1 91 . 1 1 22 22 ILE CA C 13 65.990 . . 1 . . . . . . . . 5008 1 92 . 1 1 22 22 ILE CB C 13 37.990 . . 1 . . . . . . . . 5008 1 93 . 1 1 22 22 ILE N N 15 117.500 . . 1 . . . . . . . . 5008 1 94 . 1 1 23 23 ASP H H 1 8.720 . . 1 . . . . . . . . 5008 1 95 . 1 1 23 23 ASP C C 13 176.700 . . 1 . . . . . . . . 5008 1 96 . 1 1 23 23 ASP CA C 13 55.590 . . 1 . . . . . . . . 5008 1 97 . 1 1 23 23 ASP CB C 13 40.140 . . 1 . . . . . . . . 5008 1 98 . 1 1 23 23 ASP N N 15 117.600 . . 1 . . . . . . . . 5008 1 99 . 1 1 24 24 GLN H H 1 7.860 . . 1 . . . . . . . . 5008 1 100 . 1 1 24 24 GLN C C 13 176.000 . . 1 . . . . . . . . 5008 1 101 . 1 1 24 24 GLN CA C 13 55.310 . . 1 . . . . . . . . 5008 1 102 . 1 1 24 24 GLN CB C 13 30.210 . . 1 . . . . . . . . 5008 1 103 . 1 1 24 24 GLN N N 15 115.800 . . 1 . . . . . . . . 5008 1 104 . 1 1 25 25 ILE H H 1 7.320 . . 1 . . . . . . . . 5008 1 105 . 1 1 25 25 ILE C C 13 175.100 . . 1 . . . . . . . . 5008 1 106 . 1 1 25 25 ILE CA C 13 64.000 . . 1 . . . . . . . . 5008 1 107 . 1 1 25 25 ILE CB C 13 38.490 . . 1 . . . . . . . . 5008 1 108 . 1 1 25 25 ILE N N 15 121.900 . . 1 . . . . . . . . 5008 1 109 . 1 1 26 26 HIS H H 1 8.360 . . 1 . . . . . . . . 5008 1 110 . 1 1 26 26 HIS C C 13 172.700 . . 1 . . . . . . . . 5008 1 111 . 1 1 26 26 HIS CA C 13 54.580 . . 1 . . . . . . . . 5008 1 112 . 1 1 26 26 HIS CB C 13 32.720 . . 1 . . . . . . . . 5008 1 113 . 1 1 26 26 HIS N N 15 125.400 . . 1 . . . . . . . . 5008 1 114 . 1 1 27 27 TYR H H 1 8.660 . . 1 . . . . . . . . 5008 1 115 . 1 1 27 27 TYR C C 13 175.600 . . 1 . . . . . . . . 5008 1 116 . 1 1 27 27 TYR CA C 13 56.960 . . 1 . . . . . . . . 5008 1 117 . 1 1 27 27 TYR CB C 13 40.030 . . 1 . . . . . . . . 5008 1 118 . 1 1 27 27 TYR N N 15 122.900 . . 1 . . . . . . . . 5008 1 119 . 1 1 28 28 SER H H 1 8.820 . . 1 . . . . . . . . 5008 1 120 . 1 1 28 28 SER CA C 13 58.260 . . 1 . . . . . . . . 5008 1 121 . 1 1 28 28 SER N N 15 121.100 . . 1 . . . . . . . . 5008 1 122 . 1 1 29 29 PRO C C 13 177.300 . . 1 . . . . . . . . 5008 1 123 . 1 1 29 29 PRO CA C 13 62.970 . . 1 . . . . . . . . 5008 1 124 . 1 1 29 29 PRO CB C 13 32.140 . . 1 . . . . . . . . 5008 1 125 . 1 1 30 30 ARG H H 1 8.750 . . 1 . . . . . . . . 5008 1 126 . 1 1 30 30 ARG C C 13 176.500 . . 1 . . . . . . . . 5008 1 127 . 1 1 30 30 ARG CA C 13 55.990 . . 1 . . . . . . . . 5008 1 128 . 1 1 30 30 ARG N N 15 122.600 . . 1 . . . . . . . . 5008 1 129 . 1 1 31 31 TYR H H 1 8.910 . . 1 . . . . . . . . 5008 1 130 . 1 1 31 31 TYR C C 13 173.300 . . 1 . . . . . . . . 5008 1 131 . 1 1 31 31 TYR CA C 13 56.520 . . 1 . . . . . . . . 5008 1 132 . 1 1 31 31 TYR CB C 13 40.030 . . 1 . . . . . . . . 5008 1 133 . 1 1 31 31 TYR N N 15 120.600 . . 1 . . . . . . . . 5008 1 134 . 1 1 32 32 ALA H H 1 8.760 . . 1 . . . . . . . . 5008 1 135 . 1 1 32 32 ALA C C 13 178.000 . . 1 . . . . . . . . 5008 1 136 . 1 1 32 32 ALA CA C 13 52.270 . . 1 . . . . . . . . 5008 1 137 . 1 1 32 32 ALA CB C 13 23.570 . . 1 . . . . . . . . 5008 1 138 . 1 1 32 32 ALA N N 15 121.200 . . 1 . . . . . . . . 5008 1 139 . 1 1 33 33 ASP H H 1 8.980 . . 1 . . . . . . . . 5008 1 140 . 1 1 33 33 ASP C C 13 176.000 . . 1 . . . . . . . . 5008 1 141 . 1 1 33 33 ASP CA C 13 52.940 . . 1 . . . . . . . . 5008 1 142 . 1 1 33 33 ASP CB C 13 41.930 . . 1 . . . . . . . . 5008 1 143 . 1 1 33 33 ASP N N 15 122.400 . . 1 . . . . . . . . 5008 1 144 . 1 1 34 34 ASP H H 1 8.430 . . 1 . . . . . . . . 5008 1 145 . 1 1 34 34 ASP C C 13 176.500 . . 1 . . . . . . . . 5008 1 146 . 1 1 34 34 ASP CA C 13 57.000 . . 1 . . . . . . . . 5008 1 147 . 1 1 34 34 ASP CB C 13 40.820 . . 1 . . . . . . . . 5008 1 148 . 1 1 34 34 ASP N N 15 115.600 . . 1 . . . . . . . . 5008 1 149 . 1 1 35 35 GLU H H 1 8.640 . . 1 . . . . . . . . 5008 1 150 . 1 1 35 35 GLU C C 13 175.600 . . 1 . . . . . . . . 5008 1 151 . 1 1 35 35 GLU CA C 13 57.670 . . 1 . . . . . . . . 5008 1 152 . 1 1 35 35 GLU CB C 13 33.980 . . 1 . . . . . . . . 5008 1 153 . 1 1 35 35 GLU N N 15 117.700 . . 1 . . . . . . . . 5008 1 154 . 1 1 36 36 TYR H H 1 9.150 . . 1 . . . . . . . . 5008 1 155 . 1 1 36 36 TYR C C 13 174.300 . . 1 . . . . . . . . 5008 1 156 . 1 1 36 36 TYR CA C 13 57.730 . . 1 . . . . . . . . 5008 1 157 . 1 1 36 36 TYR CB C 13 42.000 . . 1 . . . . . . . . 5008 1 158 . 1 1 36 36 TYR N N 15 119.600 . . 1 . . . . . . . . 5008 1 159 . 1 1 37 37 GLU H H 1 8.650 . . 1 . . . . . . . . 5008 1 160 . 1 1 37 37 GLU C C 13 174.400 . . 1 . . . . . . . . 5008 1 161 . 1 1 37 37 GLU CA C 13 54.120 . . 1 . . . . . . . . 5008 1 162 . 1 1 37 37 GLU CB C 13 33.650 . . 1 . . . . . . . . 5008 1 163 . 1 1 37 37 GLU N N 15 114.900 . . 1 . . . . . . . . 5008 1 164 . 1 1 38 38 TYR H H 1 9.090 . . 1 . . . . . . . . 5008 1 165 . 1 1 38 38 TYR C C 13 175.300 . . 1 . . . . . . . . 5008 1 166 . 1 1 38 38 TYR CA C 13 57.150 . . 1 . . . . . . . . 5008 1 167 . 1 1 38 38 TYR CB C 13 43.000 . . 1 . . . . . . . . 5008 1 168 . 1 1 38 38 TYR N N 15 116.700 . . 1 . . . . . . . . 5008 1 169 . 1 1 40 40 HIS C C 13 174.200 . . 1 . . . . . . . . 5008 1 170 . 1 1 40 40 HIS CA C 13 53.980 . . 1 . . . . . . . . 5008 1 171 . 1 1 40 40 HIS CB C 13 32.740 . . 1 . . . . . . . . 5008 1 172 . 1 1 41 41 VAL H H 1 9.340 . . 1 . . . . . . . . 5008 1 173 . 1 1 41 41 VAL C C 13 173.900 . . 1 . . . . . . . . 5008 1 174 . 1 1 41 41 VAL CA C 13 61.270 . . 1 . . . . . . . . 5008 1 175 . 1 1 41 41 VAL N N 15 123.100 . . 1 . . . . . . . . 5008 1 176 . 1 1 42 42 MET H H 1 9.140 . . 1 . . . . . . . . 5008 1 177 . 1 1 42 42 MET C C 13 175.800 . . 1 . . . . . . . . 5008 1 178 . 1 1 42 42 MET CA C 13 54.490 . . 1 . . . . . . . . 5008 1 179 . 1 1 42 42 MET CB C 13 34.860 . . 1 . . . . . . . . 5008 1 180 . 1 1 42 42 MET N N 15 125.900 . . 1 . . . . . . . . 5008 1 181 . 1 1 43 43 LEU H H 1 9.360 . . 1 . . . . . . . . 5008 1 182 . 1 1 43 43 LEU C C 13 174.900 . . 1 . . . . . . . . 5008 1 183 . 1 1 43 43 LEU CA C 13 52.440 . . 1 . . . . . . . . 5008 1 184 . 1 1 43 43 LEU CB C 13 39.930 . . 1 . . . . . . . . 5008 1 185 . 1 1 43 43 LEU N N 15 126.700 . . 1 . . . . . . . . 5008 1 186 . 1 1 44 44 PRO C C 13 178.900 . . 1 . . . . . . . . 5008 1 187 . 1 1 44 44 PRO CA C 13 62.400 . . 1 . . . . . . . . 5008 1 188 . 1 1 44 44 PRO CB C 13 31.180 . . 1 . . . . . . . . 5008 1 189 . 1 1 45 45 LYS H H 1 8.670 . . 1 . . . . . . . . 5008 1 190 . 1 1 45 45 LYS C C 13 179.900 . . 1 . . . . . . . . 5008 1 191 . 1 1 45 45 LYS CA C 13 60.930 . . 1 . . . . . . . . 5008 1 192 . 1 1 45 45 LYS CB C 13 31.870 . . 1 . . . . . . . . 5008 1 193 . 1 1 45 45 LYS N N 15 125.800 . . 1 . . . . . . . . 5008 1 194 . 1 1 46 46 ALA H H 1 8.840 . . 1 . . . . . . . . 5008 1 195 . 1 1 46 46 ALA C C 13 178.900 . . 1 . . . . . . . . 5008 1 196 . 1 1 46 46 ALA CA C 13 54.260 . . 1 . . . . . . . . 5008 1 197 . 1 1 46 46 ALA CB C 13 18.860 . . 1 . . . . . . . . 5008 1 198 . 1 1 46 46 ALA N N 15 118.700 . . 1 . . . . . . . . 5008 1 199 . 1 1 47 47 MET H H 1 7.460 . . 1 . . . . . . . . 5008 1 200 . 1 1 47 47 MET C C 13 177.900 . . 1 . . . . . . . . 5008 1 201 . 1 1 47 47 MET CA C 13 57.820 . . 1 . . . . . . . . 5008 1 202 . 1 1 47 47 MET CB C 13 33.230 . . 1 . . . . . . . . 5008 1 203 . 1 1 47 47 MET N N 15 116.400 . . 1 . . . . . . . . 5008 1 204 . 1 1 48 48 LEU H H 1 7.140 . . 1 . . . . . . . . 5008 1 205 . 1 1 48 48 LEU C C 13 178.800 . . 1 . . . . . . . . 5008 1 206 . 1 1 48 48 LEU CA C 13 58.360 . . 1 . . . . . . . . 5008 1 207 . 1 1 48 48 LEU CB C 13 41.250 . . 1 . . . . . . . . 5008 1 208 . 1 1 48 48 LEU N N 15 114.700 . . 1 . . . . . . . . 5008 1 209 . 1 1 49 49 LYS H H 1 6.890 . . 1 . . . . . . . . 5008 1 210 . 1 1 49 49 LYS C C 13 176.300 . . 1 . . . . . . . . 5008 1 211 . 1 1 49 49 LYS CA C 13 57.170 . . 1 . . . . . . . . 5008 1 212 . 1 1 49 49 LYS CB C 13 32.240 . . 1 . . . . . . . . 5008 1 213 . 1 1 49 49 LYS N N 15 113.000 . . 1 . . . . . . . . 5008 1 214 . 1 1 50 50 ALA H H 1 7.430 . . 1 . . . . . . . . 5008 1 215 . 1 1 50 50 ALA C C 13 176.000 . . 1 . . . . . . . . 5008 1 216 . 1 1 50 50 ALA CA C 13 51.400 . . 1 . . . . . . . . 5008 1 217 . 1 1 50 50 ALA CB C 13 20.600 . . 1 . . . . . . . . 5008 1 218 . 1 1 50 50 ALA N N 15 119.700 . . 1 . . . . . . . . 5008 1 219 . 1 1 51 51 ILE H H 1 7.000 . . 1 . . . . . . . . 5008 1 220 . 1 1 51 51 ILE C C 13 173.500 . . 1 . . . . . . . . 5008 1 221 . 1 1 51 51 ILE CA C 13 60.210 . . 1 . . . . . . . . 5008 1 222 . 1 1 51 51 ILE CB C 13 39.920 . . 1 . . . . . . . . 5008 1 223 . 1 1 51 51 ILE N N 15 122.100 . . 1 . . . . . . . . 5008 1 224 . 1 1 52 52 PRO C C 13 177.600 . . 1 . . . . . . . . 5008 1 225 . 1 1 52 52 PRO CA C 13 63.500 . . 1 . . . . . . . . 5008 1 226 . 1 1 52 52 PRO CB C 13 32.880 . . 1 . . . . . . . . 5008 1 227 . 1 1 53 53 THR H H 1 8.590 . . 1 . . . . . . . . 5008 1 228 . 1 1 53 53 THR C C 13 176.400 . . 1 . . . . . . . . 5008 1 229 . 1 1 53 53 THR CA C 13 66.120 . . 1 . . . . . . . . 5008 1 230 . 1 1 53 53 THR CB C 13 68.870 . . 1 . . . . . . . . 5008 1 231 . 1 1 53 53 THR N N 15 114.800 . . 1 . . . . . . . . 5008 1 232 . 1 1 54 54 ASP H H 1 8.800 . . 1 . . . . . . . . 5008 1 233 . 1 1 54 54 ASP C C 13 176.500 . . 1 . . . . . . . . 5008 1 234 . 1 1 54 54 ASP CA C 13 55.430 . . 1 . . . . . . . . 5008 1 235 . 1 1 54 54 ASP CB C 13 39.280 . . 1 . . . . . . . . 5008 1 236 . 1 1 54 54 ASP N N 15 117.100 . . 1 . . . . . . . . 5008 1 237 . 1 1 55 55 TYR H H 1 8.190 . . 1 . . . . . . . . 5008 1 238 . 1 1 55 55 TYR C C 13 173.700 . . 1 . . . . . . . . 5008 1 239 . 1 1 55 55 TYR CA C 13 58.640 . . 1 . . . . . . . . 5008 1 240 . 1 1 55 55 TYR CB C 13 36.750 . . 1 . . . . . . . . 5008 1 241 . 1 1 55 55 TYR N N 15 119.700 . . 1 . . . . . . . . 5008 1 242 . 1 1 56 56 PHE H H 1 7.900 . . 1 . . . . . . . . 5008 1 243 . 1 1 56 56 PHE C C 13 175.500 . . 1 . . . . . . . . 5008 1 244 . 1 1 56 56 PHE CA C 13 58.040 . . 1 . . . . . . . . 5008 1 245 . 1 1 56 56 PHE CB C 13 40.560 . . 1 . . . . . . . . 5008 1 246 . 1 1 56 56 PHE N N 15 116.500 . . 1 . . . . . . . . 5008 1 247 . 1 1 57 57 ASN H H 1 9.330 . . 1 . . . . . . . . 5008 1 248 . 1 1 57 57 ASN C C 13 175.300 . . 1 . . . . . . . . 5008 1 249 . 1 1 57 57 ASN CA C 13 49.990 . . 1 . . . . . . . . 5008 1 250 . 1 1 57 57 ASN CB C 13 39.420 . . 1 . . . . . . . . 5008 1 251 . 1 1 57 57 ASN N N 15 121.300 . . 1 . . . . . . . . 5008 1 252 . 1 1 58 58 PRO C C 13 178.300 . . 1 . . . . . . . . 5008 1 253 . 1 1 58 58 PRO CA C 13 64.420 . . 1 . . . . . . . . 5008 1 254 . 1 1 58 58 PRO CB C 13 32.190 . . 1 . . . . . . . . 5008 1 255 . 1 1 59 59 GLU H H 1 8.230 . . 1 . . . . . . . . 5008 1 256 . 1 1 59 59 GLU C C 13 178.000 . . 1 . . . . . . . . 5008 1 257 . 1 1 59 59 GLU CA C 13 58.370 . . 1 . . . . . . . . 5008 1 258 . 1 1 59 59 GLU CB C 13 30.210 . . 1 . . . . . . . . 5008 1 259 . 1 1 59 59 GLU N N 15 115.500 . . 1 . . . . . . . . 5008 1 260 . 1 1 60 60 THR H H 1 7.190 . . 1 . . . . . . . . 5008 1 261 . 1 1 60 60 THR C C 13 176.700 . . 1 . . . . . . . . 5008 1 262 . 1 1 60 60 THR CA C 13 61.480 . . 1 . . . . . . . . 5008 1 263 . 1 1 60 60 THR CB C 13 70.110 . . 1 . . . . . . . . 5008 1 264 . 1 1 60 60 THR N N 15 104.600 . . 1 . . . . . . . . 5008 1 265 . 1 1 61 61 GLY H H 1 8.560 . . 1 . . . . . . . . 5008 1 266 . 1 1 61 61 GLY C C 13 174.400 . . 1 . . . . . . . . 5008 1 267 . 1 1 61 61 GLY CA C 13 46.040 . . 1 . . . . . . . . 5008 1 268 . 1 1 61 61 GLY N N 15 11. . . 1 . . . . . . . . 5008 1 269 . 1 1 62 62 THR H H 1 7.820 . . 1 . . . . . . . . 5008 1 270 . 1 1 62 62 THR C C 13 174.000 . . 1 . . . . . . . . 5008 1 271 . 1 1 62 62 THR CA C 13 59.730 . . 1 . . . . . . . . 5008 1 272 . 1 1 62 62 THR N N 15 109.100 . . 1 . . . . . . . . 5008 1 273 . 1 1 63 63 LEU H H 1 9.180 . . 1 . . . . . . . . 5008 1 274 . 1 1 63 63 LEU C C 13 177.500 . . 1 . . . . . . . . 5008 1 275 . 1 1 63 63 LEU CA C 13 56.600 . . 1 . . . . . . . . 5008 1 276 . 1 1 63 63 LEU N N 15 122.300 . . 1 . . . . . . . . 5008 1 277 . 1 1 66 66 LEU C C 13 177.400 . . 1 . . . . . . . . 5008 1 278 . 1 1 66 66 LEU CA C 13 53.840 . . 1 . . . . . . . . 5008 1 279 . 1 1 67 67 GLN H H 1 9.410 . . 1 . . . . . . . . 5008 1 280 . 1 1 67 67 GLN C C 13 177.600 . . 1 . . . . . . . . 5008 1 281 . 1 1 67 67 GLN CA C 13 55.410 . . 1 . . . . . . . . 5008 1 282 . 1 1 67 67 GLN CB C 13 30.500 . . 1 . . . . . . . . 5008 1 283 . 1 1 67 67 GLN N N 15 120.800 . . 1 . . . . . . . . 5008 1 284 . 1 1 68 68 GLU H H 1 9.380 . . 1 . . . . . . . . 5008 1 285 . 1 1 68 68 GLU C C 13 177.200 . . 1 . . . . . . . . 5008 1 286 . 1 1 68 68 GLU CA C 13 60.110 . . 1 . . . . . . . . 5008 1 287 . 1 1 68 68 GLU CB C 13 28.800 . . 1 . . . . . . . . 5008 1 288 . 1 1 68 68 GLU N N 15 125.200 . . 1 . . . . . . . . 5008 1 289 . 1 1 69 69 GLU H H 1 9.500 . . 1 . . . . . . . . 5008 1 290 . 1 1 69 69 GLU C C 13 180.100 . . 1 . . . . . . . . 5008 1 291 . 1 1 69 69 GLU CA C 13 59.740 . . 1 . . . . . . . . 5008 1 292 . 1 1 69 69 GLU CB C 13 29.720 . . 1 . . . . . . . . 5008 1 293 . 1 1 69 69 GLU N N 15 114.400 . . 1 . . . . . . . . 5008 1 294 . 1 1 70 70 GLU H H 1 7.340 . . 1 . . . . . . . . 5008 1 295 . 1 1 70 70 GLU C C 13 178.900 . . 1 . . . . . . . . 5008 1 296 . 1 1 70 70 GLU CA C 13 57.880 . . 1 . . . . . . . . 5008 1 297 . 1 1 70 70 GLU CB C 13 30.510 . . 1 . . . . . . . . 5008 1 298 . 1 1 70 70 GLU N N 15 114.200 . . 1 . . . . . . . . 5008 1 299 . 1 1 71 71 TRP H H 1 8.360 . . 1 . . . . . . . . 5008 1 300 . 1 1 71 71 TRP C C 13 180.100 . . 1 . . . . . . . . 5008 1 301 . 1 1 71 71 TRP CA C 13 60.320 . . 1 . . . . . . . . 5008 1 302 . 1 1 71 71 TRP CB C 13 28.310 . . 1 . . . . . . . . 5008 1 303 . 1 1 71 71 TRP N N 15 115.700 . . 1 . . . . . . . . 5008 1 304 . 1 1 72 72 ARG H H 1 8.420 . . 1 . . . . . . . . 5008 1 305 . 1 1 72 72 ARG C C 13 181.700 . . 1 . . . . . . . . 5008 1 306 . 1 1 72 72 ARG CA C 13 60.170 . . 1 . . . . . . . . 5008 1 307 . 1 1 72 72 ARG CB C 13 29.450 . . 1 . . . . . . . . 5008 1 308 . 1 1 72 72 ARG N N 15 122.600 . . 1 . . . . . . . . 5008 1 309 . 1 1 73 73 GLY H H 1 7.380 . . 1 . . . . . . . . 5008 1 310 . 1 1 73 73 GLY C C 13 174.300 . . 1 . . . . . . . . 5008 1 311 . 1 1 73 73 GLY CA C 13 46.590 . . 1 . . . . . . . . 5008 1 312 . 1 1 73 73 GLY N N 15 107.600 . . 1 . . . . . . . . 5008 1 313 . 1 1 74 74 LEU H H 1 7.140 . . 1 . . . . . . . . 5008 1 314 . 1 1 74 74 LEU C C 13 174.400 . . 1 . . . . . . . . 5008 1 315 . 1 1 74 74 LEU CA C 13 55.080 . . 1 . . . . . . . . 5008 1 316 . 1 1 74 74 LEU CB C 13 42.730 . . 1 . . . . . . . . 5008 1 317 . 1 1 74 74 LEU N N 15 116.200 . . 1 . . . . . . . . 5008 1 318 . 1 1 75 75 GLY H H 1 7.440 . . 1 . . . . . . . . 5008 1 319 . 1 1 75 75 GLY C C 13 174.500 . . 1 . . . . . . . . 5008 1 320 . 1 1 75 75 GLY CA C 13 44.200 . . 1 . . . . . . . . 5008 1 321 . 1 1 75 75 GLY N N 15 98.600 . . 1 . . . . . . . . 5008 1 322 . 1 1 76 76 ILE H H 1 7.140 . . 1 . . . . . . . . 5008 1 323 . 1 1 76 76 ILE C C 13 175.400 . . 1 . . . . . . . . 5008 1 324 . 1 1 76 76 ILE CA C 13 62.120 . . 1 . . . . . . . . 5008 1 325 . 1 1 76 76 ILE CB C 13 38.190 . . 1 . . . . . . . . 5008 1 326 . 1 1 76 76 ILE N N 15 120.500 . . 1 . . . . . . . . 5008 1 327 . 1 1 77 77 THR H H 1 8.750 . . 1 . . . . . . . . 5008 1 328 . 1 1 77 77 THR C C 13 172.900 . . 1 . . . . . . . . 5008 1 329 . 1 1 77 77 THR CA C 13 61.040 . . 1 . . . . . . . . 5008 1 330 . 1 1 77 77 THR CB C 13 7. . . 1 . . . . . . . . 5008 1 331 . 1 1 77 77 THR N N 15 123.600 . . 1 . . . . . . . . 5008 1 332 . 1 1 78 78 GLN H H 1 7.310 . . 1 . . . . . . . . 5008 1 333 . 1 1 78 78 GLN C C 13 175.100 . . 1 . . . . . . . . 5008 1 334 . 1 1 78 78 GLN CA C 13 53.710 . . 1 . . . . . . . . 5008 1 335 . 1 1 78 78 GLN N N 15 118.800 . . 1 . . . . . . . . 5008 1 336 . 1 1 79 79 SER H H 1 9.130 . . 1 . . . . . . . . 5008 1 337 . 1 1 79 79 SER C C 13 173.500 . . 1 . . . . . . . . 5008 1 338 . 1 1 79 79 SER CA C 13 59.260 . . 1 . . . . . . . . 5008 1 339 . 1 1 79 79 SER CB C 13 64.000 . . 1 . . . . . . . . 5008 1 340 . 1 1 79 79 SER N N 15 116.800 . . 1 . . . . . . . . 5008 1 341 . 1 1 80 80 LEU H H 1 8.090 . . 1 . . . . . . . . 5008 1 342 . 1 1 80 80 LEU C C 13 177.700 . . 1 . . . . . . . . 5008 1 343 . 1 1 80 80 LEU CA C 13 56.530 . . 1 . . . . . . . . 5008 1 344 . 1 1 80 80 LEU CB C 13 42.500 . . 1 . . . . . . . . 5008 1 345 . 1 1 80 80 LEU N N 15 118.800 . . 1 . . . . . . . . 5008 1 346 . 1 1 81 81 GLY H H 1 8.760 . . 1 . . . . . . . . 5008 1 347 . 1 1 81 81 GLY C C 13 174.600 . . 1 . . . . . . . . 5008 1 348 . 1 1 81 81 GLY CA C 13 45.000 . . 1 . . . . . . . . 5008 1 349 . 1 1 81 81 GLY N N 15 109.700 . . 1 . . . . . . . . 5008 1 350 . 1 1 82 82 TRP H H 1 7.060 . . 1 . . . . . . . . 5008 1 351 . 1 1 82 82 TRP C C 13 176.600 . . 1 . . . . . . . . 5008 1 352 . 1 1 82 82 TRP CA C 13 58.390 . . 1 . . . . . . . . 5008 1 353 . 1 1 82 82 TRP N N 15 119.200 . . 1 . . . . . . . . 5008 1 354 . 1 1 83 83 GLU H H 1 9.520 . . 1 . . . . . . . . 5008 1 355 . 1 1 83 83 GLU CA C 13 54.860 . . 1 . . . . . . . . 5008 1 356 . 1 1 83 83 GLU CB C 13 33.250 . . 1 . . . . . . . . 5008 1 357 . 1 1 83 83 GLU N N 15 120.400 . . 1 . . . . . . . . 5008 1 358 . 1 1 97 97 PHE C C 13 175.100 . . 1 . . . . . . . . 5008 1 359 . 1 1 97 97 PHE CA C 13 56.470 . . 1 . . . . . . . . 5008 1 360 . 1 1 98 98 LYS H H 1 9.580 . . 1 . . . . . . . . 5008 1 361 . 1 1 98 98 LYS C C 13 174.500 . . 1 . . . . . . . . 5008 1 362 . 1 1 98 98 LYS CA C 13 54.560 . . 1 . . . . . . . . 5008 1 363 . 1 1 98 98 LYS CB C 13 37.660 . . 1 . . . . . . . . 5008 1 364 . 1 1 98 98 LYS N N 15 117.900 . . 1 . . . . . . . . 5008 1 365 . 1 1 99 99 ARG H H 1 8.770 . . 1 . . . . . . . . 5008 1 366 . 1 1 99 99 ARG C C 13 174.600 . . 1 . . . . . . . . 5008 1 367 . 1 1 99 99 ARG CA C 13 55.010 . . 1 . . . . . . . . 5008 1 368 . 1 1 99 99 ARG N N 15 119.900 . . 1 . . . . . . . . 5008 1 369 . 1 1 100 100 GLU H H 1 9.100 . . 1 . . . . . . . . 5008 1 370 . 1 1 100 100 GLU C C 13 177.000 . . 1 . . . . . . . . 5008 1 371 . 1 1 100 100 GLU CA C 13 58.000 . . 1 . . . . . . . . 5008 1 372 . 1 1 100 100 GLU CB C 13 30.060 . . 1 . . . . . . . . 5008 1 373 . 1 1 100 100 GLU N N 15 125.600 . . 1 . . . . . . . . 5008 1 374 . 1 1 101 101 LYS H H 1 7.970 . . 1 . . . . . . . . 5008 1 375 . 1 1 101 101 LYS C C 13 176.700 . . 1 . . . . . . . . 5008 1 376 . 1 1 101 101 LYS CA C 13 58.510 . . 1 . . . . . . . . 5008 1 377 . 1 1 101 101 LYS CB C 13 32.390 . . 1 . . . . . . . . 5008 1 378 . 1 1 101 101 LYS N N 15 122.900 . . 1 . . . . . . . . 5008 1 379 . 1 1 102 102 ASP H H 1 8.500 . . 1 . . . . . . . . 5008 1 380 . 1 1 102 102 ASP C C 13 176.200 . . 1 . . . . . . . . 5008 1 381 . 1 1 102 102 ASP CA C 13 54.170 . . 1 . . . . . . . . 5008 1 382 . 1 1 102 102 ASP CB C 13 39.840 . . 1 . . . . . . . . 5008 1 383 . 1 1 102 102 ASP N N 15 118.300 . . 1 . . . . . . . . 5008 1 384 . 1 1 103 103 TYR H H 1 7.550 . . 1 . . . . . . . . 5008 1 385 . 1 1 103 103 TYR C C 13 176.700 . . 1 . . . . . . . . 5008 1 386 . 1 1 103 103 TYR CA C 13 61.390 . . 1 . . . . . . . . 5008 1 387 . 1 1 103 103 TYR CB C 13 38.710 . . 1 . . . . . . . . 5008 1 388 . 1 1 103 103 TYR N N 15 119.300 . . 1 . . . . . . . . 5008 1 389 . 1 1 104 104 GLN H H 1 8.450 . . 1 . . . . . . . . 5008 1 390 . 1 1 104 104 GLN C C 13 177.200 . . 1 . . . . . . . . 5008 1 391 . 1 1 104 104 GLN CA C 13 57.500 . . 1 . . . . . . . . 5008 1 392 . 1 1 104 104 GLN CB C 13 28.610 . . 1 . . . . . . . . 5008 1 393 . 1 1 104 104 GLN N N 15 118.200 . . 1 . . . . . . . . 5008 1 394 . 1 1 105 105 MET H H 1 7.890 . . 1 . . . . . . . . 5008 1 395 . 1 1 105 105 MET C C 13 177.300 . . 1 . . . . . . . . 5008 1 396 . 1 1 105 105 MET CA C 13 56.670 . . 1 . . . . . . . . 5008 1 397 . 1 1 105 105 MET CB C 13 32.390 . . 1 . . . . . . . . 5008 1 398 . 1 1 105 105 MET N N 15 118.700 . . 1 . . . . . . . . 5008 1 399 . 1 1 106 106 LYS H H 1 7.830 . . 1 . . . . . . . . 5008 1 400 . 1 1 106 106 LYS C C 13 177.300 . . 1 . . . . . . . . 5008 1 401 . 1 1 106 106 LYS CA C 13 57.660 . . 1 . . . . . . . . 5008 1 402 . 1 1 106 106 LYS CB C 13 32.830 . . 1 . . . . . . . . 5008 1 403 . 1 1 106 106 LYS N N 15 119.700 . . 1 . . . . . . . . 5008 1 404 . 1 1 107 107 PHE H H 1 8.010 . . 1 . . . . . . . . 5008 1 405 . 1 1 107 107 PHE C C 13 176.400 . . 1 . . . . . . . . 5008 1 406 . 1 1 107 107 PHE CA C 13 58.210 . . 1 . . . . . . . . 5008 1 407 . 1 1 107 107 PHE CB C 13 39.230 . . 1 . . . . . . . . 5008 1 408 . 1 1 107 107 PHE N N 15 118.500 . . 1 . . . . . . . . 5008 1 409 . 1 1 108 108 SER H H 1 7.990 . . 1 . . . . . . . . 5008 1 410 . 1 1 108 108 SER C C 13 174.900 . . 1 . . . . . . . . 5008 1 411 . 1 1 108 108 SER CA C 13 58.980 . . 1 . . . . . . . . 5008 1 412 . 1 1 108 108 SER CB C 13 63.740 . . 1 . . . . . . . . 5008 1 413 . 1 1 108 108 SER N N 15 115.500 . . 1 . . . . . . . . 5008 1 414 . 1 1 109 109 GLN H H 1 8.290 . . 1 . . . . . . . . 5008 1 415 . 1 1 109 109 GLN C C 13 176.200 . . 1 . . . . . . . . 5008 1 416 . 1 1 109 109 GLN CA C 13 56.270 . . 1 . . . . . . . . 5008 1 417 . 1 1 109 109 GLN CB C 13 29.250 . . 1 . . . . . . . . 5008 1 418 . 1 1 109 109 GLN N N 15 121.200 . . 1 . . . . . . . . 5008 1 419 . 1 1 110 110 GLN H H 1 8.280 . . 1 . . . . . . . . 5008 1 420 . 1 1 110 110 GLN C C 13 176.000 . . 1 . . . . . . . . 5008 1 421 . 1 1 110 110 GLN CA C 13 56.130 . . 1 . . . . . . . . 5008 1 422 . 1 1 110 110 GLN CB C 13 29.210 . . 1 . . . . . . . . 5008 1 423 . 1 1 110 110 GLN N N 15 120.300 . . 1 . . . . . . . . 5008 1 424 . 1 1 111 111 ARG H H 1 8.370 . . 1 . . . . . . . . 5008 1 425 . 1 1 111 111 ARG C C 13 176.800 . . 1 . . . . . . . . 5008 1 426 . 1 1 111 111 ARG CA C 13 56.250 . . 1 . . . . . . . . 5008 1 427 . 1 1 111 111 ARG CB C 13 30.830 . . 1 . . . . . . . . 5008 1 428 . 1 1 111 111 ARG N N 15 121.900 . . 1 . . . . . . . . 5008 1 429 . 1 1 112 112 GLY H H 1 8.440 . . 1 . . . . . . . . 5008 1 430 . 1 1 112 112 GLY C C 13 173.800 . . 1 . . . . . . . . 5008 1 431 . 1 1 112 112 GLY CA C 13 45.320 . . 1 . . . . . . . . 5008 1 432 . 1 1 112 112 GLY N N 15 110.100 . . 1 . . . . . . . . 5008 1 433 . 1 1 113 113 GLY H H 1 7.990 . . 1 . . . . . . . . 5008 1 434 . 1 1 113 113 GLY C C 13 179.300 . . 1 . . . . . . . . 5008 1 435 . 1 1 113 113 GLY CA C 13 46.030 . . 1 . . . . . . . . 5008 1 436 . 1 1 113 113 GLY N N 15 114.800 . . 1 . . . . . . . . 5008 1 stop_ save_