data_5500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5500 _Entry.Title ; Parkin binds the Rpn10 subunit of 26S proteasomes with the ubiquitin-like domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-08-13 _Entry.Accession_date 2002-08-13 _Entry.Last_release_date 2003-03-10 _Entry.Original_release_date 2003-03-10 _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 Eri Sakata . . . 5500 2 Yoshiki Yamaguchi . . . 5500 3 Eiji Kurimoto . . . 5500 4 Jun Kikuchi . . . 5500 5 Shigeyuki Yokoyama . . . 5500 6 Hiroyuki Kawahara . . . 5500 7 Hideyoshi Yokosawa . . . 5500 8 Nobutaka Hattori . . . 5500 9 Yoshikuni Mizuno . . . 5500 10 Keiji Tanaka . . . 5500 11 Koichi Kato . . . 5500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 148 5500 '13C chemical shifts' 216 5500 '15N chemical shifts' 72 5500 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-03-10 2002-08-13 original author . 5500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5500 _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 'Parkin binds the Rpn10 subunit of 26S proteasomes with the ubiquitin-like domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 3 _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 301 _Citation.Page_last 306 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eri Sakata . . . 5500 1 2 Yoshiki Yamaguchi . . . 5500 1 3 Eiji Kurimoto . . . 5500 1 4 Jun Kikuchi . . . 5500 1 5 Shigeyuki Yokoyama . . . 5500 1 6 Hiroyuki Kawahara . . . 5500 1 7 Hideyoshi Yokosawa . . . 5500 1 8 Nobutaka Hattori . . . 5500 1 9 Yoshikuni Mizuno . . . 5500 1 10 Keiji Tanaka . . . 5500 1 11 Koichi Kato . . . 5500 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID parkin 5500 1 'ubiquitin-like domain' 5500 1 proteasome 5500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ubl _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ubl _Assembly.Entry_ID 5500 _Assembly.ID 1 _Assembly.Name 'parkin ubiquitin-like domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 6.3.2.19 _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 5500 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 Ubl 1 $Ubl . . . native . . . . . 5500 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1IYF . . . . . . 5500 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'parkin ubiquitin-like domain' system 5500 1 Ubl abbreviation 5500 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ubiquitin-protein ligase' 5500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ubl _Entity.Sf_category entity _Entity.Sf_framecode Ubl _Entity.Entry_ID 5500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Parkin ubiquitin-like domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSMIVFVRFNSSHGFPV EVDSDTSIFQLKEVVAKRQG VPADQLRVIFAGKELRNDWT VQNCDLDQQSIVHIVQRPWR K ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9235 _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 PDB 1IYF . "Solution Structure Of Ubiquitin-Like Domain Of Human Parkin" . . . . . 100.00 81 100.00 100.00 3.13e-51 . . . . 5500 1 2 no DBJ BAA25751 . "Parkin [Homo sapiens]" . . . . . 93.83 465 100.00 100.00 1.08e-46 . . . . 5500 1 3 no DBJ BAF43729 . "parkin 2 [Homo sapiens]" . . . . . 93.83 465 100.00 100.00 4.32e-44 . . . . 5500 1 4 no DBJ BAF85279 . "unnamed protein product [Homo sapiens]" . . . . . 93.83 465 100.00 100.00 3.74e-44 . . . . 5500 1 5 no DBJ BAI46122 . "Parkinson disease (autosomal recessive, juvenile) 2, parkin [synthetic construct]" . . . . . 93.83 465 100.00 100.00 3.74e-44 . . . . 5500 1 6 no EMBL CAH90914 . "hypothetical protein [Pongo abelii]" . . . . . 70.37 316 98.25 98.25 8.06e-31 . . . . 5500 1 7 no GB AAH22014 . "PARK2 protein [Homo sapiens]" . . . . . 93.83 387 100.00 100.00 7.23e-45 . . . . 5500 1 8 no GB ABC74794 . "Parkin, partial [Sus scrofa]" . . . . . 66.67 54 98.15 98.15 1.61e-28 . . . . 5500 1 9 no GB ABN46990 . "parkin 2 [Homo sapiens]" . . . . . 93.83 465 100.00 100.00 9.84e-47 . . . . 5500 1 10 no GB ACL68652 . "parkin [Macaca fascicularis]" . . . . . 93.83 465 97.37 97.37 3.98e-44 . . . . 5500 1 11 no GB ACL98151 . "parkin variant SV11bINS [Macaca fascicularis]" . . . . . 93.83 489 97.37 97.37 6.48e-44 . . . . 5500 1 12 no REF NP_001125521 . "E3 ubiquitin-protein ligase parkin [Pongo abelii]" . . . . . 70.37 316 98.25 98.25 8.06e-31 . . . . 5500 1 13 no REF NP_001274591 . "parkinson protein 2, E3 ubiquitin protein ligase (parkin) [Macaca fascicularis]" . . . . . 93.83 465 97.37 97.37 3.98e-44 . . . . 5500 1 14 no REF NP_004553 . "E3 ubiquitin-protein ligase parkin isoform 1 [Homo sapiens]" . . . . . 93.83 465 100.00 100.00 3.74e-44 . . . . 5500 1 15 no REF NP_054642 . "E3 ubiquitin-protein ligase parkin isoform 2 [Homo sapiens]" . . . . . 93.83 437 100.00 100.00 6.28e-47 . . . . 5500 1 16 no REF NP_054643 . "E3 ubiquitin-protein ligase parkin isoform 3 [Homo sapiens]" . . . . . 70.37 316 100.00 100.00 1.16e-31 . . . . 5500 1 17 no SP O60260 . "RecName: Full=E3 ubiquitin-protein ligase parkin; AltName: Full=Parkinson juvenile disease protein 2; Short=Parkinson disease p" . . . . . 93.83 465 100.00 100.00 3.74e-44 . . . . 5500 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Parkin ubiquitin-like domain' common 5500 1 Ubl abbreviation 5500 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 -4 GLY . 5500 1 2 -3 PRO . 5500 1 3 -2 LEU . 5500 1 4 -1 GLY . 5500 1 5 0 SER . 5500 1 6 1 MET . 5500 1 7 2 ILE . 5500 1 8 3 VAL . 5500 1 9 4 PHE . 5500 1 10 5 VAL . 5500 1 11 6 ARG . 5500 1 12 7 PHE . 5500 1 13 8 ASN . 5500 1 14 9 SER . 5500 1 15 10 SER . 5500 1 16 11 HIS . 5500 1 17 12 GLY . 5500 1 18 13 PHE . 5500 1 19 14 PRO . 5500 1 20 15 VAL . 5500 1 21 16 GLU . 5500 1 22 17 VAL . 5500 1 23 18 ASP . 5500 1 24 19 SER . 5500 1 25 20 ASP . 5500 1 26 21 THR . 5500 1 27 22 SER . 5500 1 28 23 ILE . 5500 1 29 24 PHE . 5500 1 30 25 GLN . 5500 1 31 26 LEU . 5500 1 32 27 LYS . 5500 1 33 28 GLU . 5500 1 34 29 VAL . 5500 1 35 30 VAL . 5500 1 36 31 ALA . 5500 1 37 32 LYS . 5500 1 38 33 ARG . 5500 1 39 34 GLN . 5500 1 40 35 GLY . 5500 1 41 36 VAL . 5500 1 42 37 PRO . 5500 1 43 38 ALA . 5500 1 44 39 ASP . 5500 1 45 40 GLN . 5500 1 46 41 LEU . 5500 1 47 42 ARG . 5500 1 48 43 VAL . 5500 1 49 44 ILE . 5500 1 50 45 PHE . 5500 1 51 46 ALA . 5500 1 52 47 GLY . 5500 1 53 48 LYS . 5500 1 54 49 GLU . 5500 1 55 50 LEU . 5500 1 56 51 ARG . 5500 1 57 52 ASN . 5500 1 58 53 ASP . 5500 1 59 54 TRP . 5500 1 60 55 THR . 5500 1 61 56 VAL . 5500 1 62 57 GLN . 5500 1 63 58 ASN . 5500 1 64 59 CYS . 5500 1 65 60 ASP . 5500 1 66 61 LEU . 5500 1 67 62 ASP . 5500 1 68 63 GLN . 5500 1 69 64 GLN . 5500 1 70 65 SER . 5500 1 71 66 ILE . 5500 1 72 67 VAL . 5500 1 73 68 HIS . 5500 1 74 69 ILE . 5500 1 75 70 VAL . 5500 1 76 71 GLN . 5500 1 77 72 ARG . 5500 1 78 73 PRO . 5500 1 79 74 TRP . 5500 1 80 75 ARG . 5500 1 81 76 LYS . 5500 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5500 1 . PRO 2 2 5500 1 . LEU 3 3 5500 1 . GLY 4 4 5500 1 . SER 5 5 5500 1 . MET 6 6 5500 1 . ILE 7 7 5500 1 . VAL 8 8 5500 1 . PHE 9 9 5500 1 . VAL 10 10 5500 1 . ARG 11 11 5500 1 . PHE 12 12 5500 1 . ASN 13 13 5500 1 . SER 14 14 5500 1 . SER 15 15 5500 1 . HIS 16 16 5500 1 . GLY 17 17 5500 1 . PHE 18 18 5500 1 . PRO 19 19 5500 1 . VAL 20 20 5500 1 . GLU 21 21 5500 1 . VAL 22 22 5500 1 . ASP 23 23 5500 1 . SER 24 24 5500 1 . ASP 25 25 5500 1 . THR 26 26 5500 1 . SER 27 27 5500 1 . ILE 28 28 5500 1 . PHE 29 29 5500 1 . GLN 30 30 5500 1 . LEU 31 31 5500 1 . LYS 32 32 5500 1 . GLU 33 33 5500 1 . VAL 34 34 5500 1 . VAL 35 35 5500 1 . ALA 36 36 5500 1 . LYS 37 37 5500 1 . ARG 38 38 5500 1 . GLN 39 39 5500 1 . GLY 40 40 5500 1 . VAL 41 41 5500 1 . PRO 42 42 5500 1 . ALA 43 43 5500 1 . ASP 44 44 5500 1 . GLN 45 45 5500 1 . LEU 46 46 5500 1 . ARG 47 47 5500 1 . VAL 48 48 5500 1 . ILE 49 49 5500 1 . PHE 50 50 5500 1 . ALA 51 51 5500 1 . GLY 52 52 5500 1 . LYS 53 53 5500 1 . GLU 54 54 5500 1 . LEU 55 55 5500 1 . ARG 56 56 5500 1 . ASN 57 57 5500 1 . ASP 58 58 5500 1 . TRP 59 59 5500 1 . THR 60 60 5500 1 . VAL 61 61 5500 1 . GLN 62 62 5500 1 . ASN 63 63 5500 1 . CYS 64 64 5500 1 . ASP 65 65 5500 1 . LEU 66 66 5500 1 . ASP 67 67 5500 1 . GLN 68 68 5500 1 . GLN 69 69 5500 1 . SER 70 70 5500 1 . ILE 71 71 5500 1 . VAL 72 72 5500 1 . HIS 73 73 5500 1 . ILE 74 74 5500 1 . VAL 75 75 5500 1 . GLN 76 76 5500 1 . ARG 77 77 5500 1 . PRO 78 78 5500 1 . TRP 79 79 5500 1 . ARG 80 80 5500 1 . LYS 81 81 5500 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 5500 _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 $Ubl . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5500 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 5500 _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 $Ubl . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)Codonplus . . . . . . . . . . . . plasmid . . GEX6P . . . . . . 5500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5500 _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 'Parkin ubiquitin-like domain' '[U-98% 13C; U-98% 15N]' . . 1 $Ubl . . 0.1 0.08 0.1 mM . . . . 5500 1 2 'potasium phosphate buffer' . . . . . . . 50 . . mM . . . . 5500 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5500 _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 6.0 0.1 n/a 5500 1 temperature 303 2 K 5500 1 'ionic strength' 0.3 0.01 M 5500 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5500 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw spectral data processing' 5500 1 'data analysis' 5500 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5500 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'solution structure refinement' 5500 2 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 5500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5500 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 800 . . . 5500 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 5500 _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 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 3 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 4 '3D CBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 5 '3D HCACO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 6 '3D HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 7 '3D HN(CO)CA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 8 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 1 9 '3D 15N-edited TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5500 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 5500 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5500 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-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_ 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 5500 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5500 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5500 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HCACO' _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 5500 _NMR_spec_expt.ID 6 _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5500 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HN(CO)CA' _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 5500 _NMR_spec_expt.ID 8 _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5500 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 15N-edited 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_ #################### # 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 5500 _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 H2O protons . . . . ppm 4.714 internal direct 1.0 internal cylindrical parallel . . . . . . 5500 1 C 13 TSP 'methyl protons' . . . . ppm -0.015 external indirect 0.2514494921 external cylindrical parallel . . . . . . 5500 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132905212 external cylindrical parallel . . . . . . 5500 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 5500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5500 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 6 6 MET N N 15 122.346 0.05 . 1 . . . . . . . . 5500 1 2 . 1 1 6 6 MET HA H 1 4.714 0.05 . 1 . . . . . . . . 5500 1 3 . 1 1 6 6 MET C C 13 173.351 0.05 . 1 . . . . . . . . 5500 1 4 . 1 1 6 6 MET CA C 13 54.829 0.05 . 1 . . . . . . . . 5500 1 5 . 1 1 6 6 MET CB C 13 35.981 0.05 . 1 . . . . . . . . 5500 1 6 . 1 1 6 6 MET H H 1 8.97 0.05 . 1 . . . . . . . . 5500 1 7 . 1 1 7 7 ILE N N 15 122.573 0.05 . 1 . . . . . . . . 5500 1 8 . 1 1 7 7 ILE HA H 1 4.753 0.05 . 1 . . . . . . . . 5500 1 9 . 1 1 7 7 ILE C C 13 176.035 0.05 . 1 . . . . . . . . 5500 1 10 . 1 1 7 7 ILE CA C 13 59.083 0.05 . 1 . . . . . . . . 5500 1 11 . 1 1 7 7 ILE CB C 13 41.533 0.05 . 1 . . . . . . . . 5500 1 12 . 1 1 7 7 ILE H H 1 8.065 0.05 . 1 . . . . . . . . 5500 1 13 . 1 1 8 8 VAL N N 15 122.117 0.05 . 1 . . . . . . . . 5500 1 14 . 1 1 8 8 VAL HA H 1 4.447 0.05 . 1 . . . . . . . . 5500 1 15 . 1 1 8 8 VAL C C 13 173.761 0.05 . 1 . . . . . . . . 5500 1 16 . 1 1 8 8 VAL CA C 13 59.511 0.05 . 1 . . . . . . . . 5500 1 17 . 1 1 8 8 VAL CB C 13 34.369 0.05 . 1 . . . . . . . . 5500 1 18 . 1 1 8 8 VAL H H 1 8.558 0.05 . 1 . . . . . . . . 5500 1 19 . 1 1 9 9 PHE N N 15 125.569 0.05 . 1 . . . . . . . . 5500 1 20 . 1 1 9 9 PHE HA H 1 4.655 0.05 . 1 . . . . . . . . 5500 1 21 . 1 1 9 9 PHE C C 13 174.201 0.05 . 1 . . . . . . . . 5500 1 22 . 1 1 9 9 PHE CA C 13 58.381 0.05 . 1 . . . . . . . . 5500 1 23 . 1 1 9 9 PHE CB C 13 40.569 0.05 . 1 . . . . . . . . 5500 1 24 . 1 1 9 9 PHE H H 1 8.882 0.05 . 1 . . . . . . . . 5500 1 25 . 1 1 10 10 VAL N N 15 124.162 0.05 . 1 . . . . . . . . 5500 1 26 . 1 1 10 10 VAL HA H 1 4.612 0.05 . 1 . . . . . . . . 5500 1 27 . 1 1 10 10 VAL C C 13 174.746 0.05 . 1 . . . . . . . . 5500 1 28 . 1 1 10 10 VAL CA C 13 60.059 0.05 . 1 . . . . . . . . 5500 1 29 . 1 1 10 10 VAL CB C 13 40.554 0.05 . 1 . . . . . . . . 5500 1 30 . 1 1 10 10 VAL H H 1 8.281 0.05 . 1 . . . . . . . . 5500 1 31 . 1 1 11 11 ARG N N 15 126.208 0.05 . 1 . . . . . . . . 5500 1 32 . 1 1 11 11 ARG HA H 1 4.416 0.05 . 1 . . . . . . . . 5500 1 33 . 1 1 11 11 ARG C C 13 174.76 0.05 . 1 . . . . . . . . 5500 1 34 . 1 1 11 11 ARG CA C 13 60.446 0.05 . 1 . . . . . . . . 5500 1 35 . 1 1 11 11 ARG CB C 13 31.421 0.05 . 1 . . . . . . . . 5500 1 36 . 1 1 11 11 ARG H H 1 8.512 0.05 . 1 . . . . . . . . 5500 1 37 . 1 1 12 12 PHE N N 15 129.271 0.05 . 1 . . . . . . . . 5500 1 38 . 1 1 12 12 PHE C C 13 174.661 0.05 . 1 . . . . . . . . 5500 1 39 . 1 1 12 12 PHE CA C 13 56.039 0.05 . 1 . . . . . . . . 5500 1 40 . 1 1 12 12 PHE CB C 13 41.082 0.05 . 1 . . . . . . . . 5500 1 41 . 1 1 12 12 PHE H H 1 8.481 0.05 . 1 . . . . . . . . 5500 1 42 . 1 1 13 13 ASN N N 15 125.115 0.05 . 1 . . . . . . . . 5500 1 43 . 1 1 13 13 ASN HA H 1 4.697 0.05 . 1 . . . . . . . . 5500 1 44 . 1 1 13 13 ASN CA C 13 54.736 0.05 . 1 . . . . . . . . 5500 1 45 . 1 1 13 13 ASN H H 1 9.021 0.05 . 1 . . . . . . . . 5500 1 46 . 1 1 14 14 SER CA C 13 55.082 0.05 . 1 . . . . . . . . 5500 1 47 . 1 1 14 14 SER H H 1 7.65 0.05 . 1 . . . . . . . . 5500 1 48 . 1 1 15 15 SER N N 15 120.031 0.05 . 1 . . . . . . . . 5500 1 49 . 1 1 15 15 SER HA H 1 3.894 0.05 . 1 . . . . . . . . 5500 1 50 . 1 1 15 15 SER C C 13 174.311 0.05 . 1 . . . . . . . . 5500 1 51 . 1 1 15 15 SER CA C 13 59.098 0.05 . 1 . . . . . . . . 5500 1 52 . 1 1 15 15 SER CB C 13 64.593 0.05 . 1 . . . . . . . . 5500 1 53 . 1 1 15 15 SER H H 1 8.319 0.05 . 1 . . . . . . . . 5500 1 54 . 1 1 16 16 HIS N N 15 119.395 0.05 . 1 . . . . . . . . 5500 1 55 . 1 1 16 16 HIS HA H 1 4.706 0.05 . 1 . . . . . . . . 5500 1 56 . 1 1 16 16 HIS C C 13 172.791 0.05 . 1 . . . . . . . . 5500 1 57 . 1 1 16 16 HIS CA C 13 56.272 0.05 . 1 . . . . . . . . 5500 1 58 . 1 1 16 16 HIS CB C 13 30.59 0.05 . 1 . . . . . . . . 5500 1 59 . 1 1 16 16 HIS H H 1 8.272 0.05 . 1 . . . . . . . . 5500 1 60 . 1 1 17 17 GLY N N 15 112.5 0.05 . 1 . . . . . . . . 5500 1 61 . 1 1 17 17 GLY HA2 H 1 4.716 0.05 . 1 . . . . . . . . 5500 1 62 . 1 1 17 17 GLY C C 13 172.791 0.05 . 1 . . . . . . . . 5500 1 63 . 1 1 17 17 GLY CA C 13 45.604 0.05 . 1 . . . . . . . . 5500 1 64 . 1 1 17 17 GLY H H 1 8.726 0.05 . 1 . . . . . . . . 5500 1 65 . 1 1 18 18 PHE N N 15 120.258 0.05 . 1 . . . . . . . . 5500 1 66 . 1 1 18 18 PHE HA H 1 4.414 0.05 . 1 . . . . . . . . 5500 1 67 . 1 1 18 18 PHE CA C 13 53.832 0.05 . 1 . . . . . . . . 5500 1 68 . 1 1 18 18 PHE CB C 13 38.672 0.05 . 1 . . . . . . . . 5500 1 69 . 1 1 18 18 PHE H H 1 8.173 0.05 . 1 . . . . . . . . 5500 1 70 . 1 1 19 19 PRO HA H 1 4.821 0.05 . 1 . . . . . . . . 5500 1 71 . 1 1 19 19 PRO C C 13 177.151 0.05 . 1 . . . . . . . . 5500 1 72 . 1 1 19 19 PRO CA C 13 61.727 0.05 . 1 . . . . . . . . 5500 1 73 . 1 1 19 19 PRO CB C 13 32.67 0.05 . 1 . . . . . . . . 5500 1 74 . 1 1 20 20 VAL N N 15 121.12 0.05 . 1 . . . . . . . . 5500 1 75 . 1 1 20 20 VAL HA H 1 4.258 0.05 . 1 . . . . . . . . 5500 1 76 . 1 1 20 20 VAL C C 13 173.7 0.05 . 1 . . . . . . . . 5500 1 77 . 1 1 20 20 VAL CA C 13 61.556 0.05 . 1 . . . . . . . . 5500 1 78 . 1 1 20 20 VAL CB C 13 35.328 0.05 . 1 . . . . . . . . 5500 1 79 . 1 1 20 20 VAL H H 1 9.021 0.05 . 1 . . . . . . . . 5500 1 80 . 1 1 21 21 GLU N N 15 126.885 0.05 . 1 . . . . . . . . 5500 1 81 . 1 1 21 21 GLU HA H 1 4.941 0.05 . 1 . . . . . . . . 5500 1 82 . 1 1 21 21 GLU C C 13 177.361 0.05 . 1 . . . . . . . . 5500 1 83 . 1 1 21 21 GLU CA C 13 55.776 0.05 . 1 . . . . . . . . 5500 1 84 . 1 1 21 21 GLU CB C 13 30.073 0.05 . 1 . . . . . . . . 5500 1 85 . 1 1 21 21 GLU H H 1 8.301 0.05 . 1 . . . . . . . . 5500 1 86 . 1 1 22 22 VAL N N 15 118.669 0.05 . 1 . . . . . . . . 5500 1 87 . 1 1 22 22 VAL HA H 1 4.748 0.05 . 1 . . . . . . . . 5500 1 88 . 1 1 22 22 VAL C C 13 173.575 0.05 . 1 . . . . . . . . 5500 1 89 . 1 1 22 22 VAL CA C 13 58.893 0.05 . 1 . . . . . . . . 5500 1 90 . 1 1 22 22 VAL CB C 13 35.137 0.05 . 1 . . . . . . . . 5500 1 91 . 1 1 22 22 VAL H H 1 8.862 0.05 . 1 . . . . . . . . 5500 1 92 . 1 1 23 23 ASP N N 15 119.622 0.05 . 1 . . . . . . . . 5500 1 93 . 1 1 23 23 ASP HA H 1 5.06 0.05 . 1 . . . . . . . . 5500 1 94 . 1 1 23 23 ASP C C 13 177.485 0.05 . 1 . . . . . . . . 5500 1 95 . 1 1 23 23 ASP CA C 13 52.825 0.05 . 1 . . . . . . . . 5500 1 96 . 1 1 23 23 ASP CB C 13 43.605 0.05 . 1 . . . . . . . . 5500 1 97 . 1 1 23 23 ASP H H 1 8.486 0.05 . 1 . . . . . . . . 5500 1 98 . 1 1 24 24 SER N N 15 115.9 0.05 . 1 . . . . . . . . 5500 1 99 . 1 1 24 24 SER HA H 1 3.893 0.05 . 1 . . . . . . . . 5500 1 100 . 1 1 24 24 SER C C 13 173.759 0.05 . 1 . . . . . . . . 5500 1 101 . 1 1 24 24 SER CA C 13 61.666 0.05 . 1 . . . . . . . . 5500 1 102 . 1 1 24 24 SER CB C 13 63.679 0.05 . 1 . . . . . . . . 5500 1 103 . 1 1 24 24 SER H H 1 8.497 0.05 . 1 . . . . . . . . 5500 1 104 . 1 1 25 25 ASP N N 15 116.354 0.05 . 1 . . . . . . . . 5500 1 105 . 1 1 25 25 ASP HA H 1 4.782 0.05 . 1 . . . . . . . . 5500 1 106 . 1 1 25 25 ASP C C 13 176.001 0.05 . 1 . . . . . . . . 5500 1 107 . 1 1 25 25 ASP CA C 13 53.238 0.05 . 1 . . . . . . . . 5500 1 108 . 1 1 25 25 ASP CB C 13 40.879 0.05 . 1 . . . . . . . . 5500 1 109 . 1 1 25 25 ASP H H 1 8.003 0.05 . 1 . . . . . . . . 5500 1 110 . 1 1 26 26 THR N N 15 117.262 0.05 . 1 . . . . . . . . 5500 1 111 . 1 1 26 26 THR HA H 1 4.155 0.05 . 1 . . . . . . . . 5500 1 112 . 1 1 26 26 THR C C 13 173.891 0.05 . 1 . . . . . . . . 5500 1 113 . 1 1 26 26 THR CA C 13 64.496 0.05 . 1 . . . . . . . . 5500 1 114 . 1 1 26 26 THR CB C 13 69.852 0.05 . 1 . . . . . . . . 5500 1 115 . 1 1 26 26 THR H H 1 7.71 0.05 . 1 . . . . . . . . 5500 1 116 . 1 1 27 27 SER N N 15 123.571 0.05 . 1 . . . . . . . . 5500 1 117 . 1 1 27 27 SER HA H 1 4.244 0.05 . 1 . . . . . . . . 5500 1 118 . 1 1 27 27 SER C C 13 175.631 0.05 . 1 . . . . . . . . 5500 1 119 . 1 1 27 27 SER CA C 13 56.818 0.05 . 1 . . . . . . . . 5500 1 120 . 1 1 27 27 SER CB C 13 66.108 0.05 . 1 . . . . . . . . 5500 1 121 . 1 1 27 27 SER H H 1 8.887 0.05 . 1 . . . . . . . . 5500 1 122 . 1 1 28 28 ILE N N 15 123.481 0.05 . 1 . . . . . . . . 5500 1 123 . 1 1 28 28 ILE HA H 1 4.692 0.05 . 1 . . . . . . . . 5500 1 124 . 1 1 28 28 ILE C C 13 179.001 0.05 . 1 . . . . . . . . 5500 1 125 . 1 1 28 28 ILE CA C 13 61.832 0.05 . 1 . . . . . . . . 5500 1 126 . 1 1 28 28 ILE CB C 13 33.446 0.05 . 1 . . . . . . . . 5500 1 127 . 1 1 28 28 ILE H H 1 8.8 0.05 . 1 . . . . . . . . 5500 1 128 . 1 1 29 29 PHE N N 15 121.71 0.05 . 1 . . . . . . . . 5500 1 129 . 1 1 29 29 PHE HA H 1 3.971 0.05 . 1 . . . . . . . . 5500 1 130 . 1 1 29 29 PHE C C 13 177.103 0.05 . 1 . . . . . . . . 5500 1 131 . 1 1 29 29 PHE CA C 13 62.35 0.05 . 1 . . . . . . . . 5500 1 132 . 1 1 29 29 PHE CB C 13 28.682 0.05 . 1 . . . . . . . . 5500 1 133 . 1 1 29 29 PHE H H 1 8.965 0.05 . 1 . . . . . . . . 5500 1 134 . 1 1 30 30 GLN N N 15 119.577 0.05 . 1 . . . . . . . . 5500 1 135 . 1 1 30 30 GLN HA H 1 3.97 0.05 . 1 . . . . . . . . 5500 1 136 . 1 1 30 30 GLN C C 13 179.238 0.05 . 1 . . . . . . . . 5500 1 137 . 1 1 30 30 GLN CA C 13 58.902 0.05 . 1 . . . . . . . . 5500 1 138 . 1 1 30 30 GLN CB C 13 28.448 0.05 . 1 . . . . . . . . 5500 1 139 . 1 1 30 30 GLN H H 1 7.967 0.05 . 1 . . . . . . . . 5500 1 140 . 1 1 31 31 LEU N N 15 122.3 0.05 . 1 . . . . . . . . 5500 1 141 . 1 1 31 31 LEU HA H 1 4.001 0.05 . 1 . . . . . . . . 5500 1 142 . 1 1 31 31 LEU C C 13 178.401 0.05 . 1 . . . . . . . . 5500 1 143 . 1 1 31 31 LEU CA C 13 59.195 0.05 . 1 . . . . . . . . 5500 1 144 . 1 1 31 31 LEU H H 1 8.065 0.05 . 1 . . . . . . . . 5500 1 145 . 1 1 32 32 LYS N N 15 118.26 0.05 . 1 . . . . . . . . 5500 1 146 . 1 1 32 32 LYS HA H 1 3.966 0.05 . 1 . . . . . . . . 5500 1 147 . 1 1 32 32 LYS C C 13 177.869 0.05 . 1 . . . . . . . . 5500 1 148 . 1 1 32 32 LYS CA C 13 60.722 0.05 . 1 . . . . . . . . 5500 1 149 . 1 1 32 32 LYS CB C 13 32.266 0.05 . 1 . . . . . . . . 5500 1 150 . 1 1 32 32 LYS H H 1 8.409 0.05 . 1 . . . . . . . . 5500 1 151 . 1 1 33 33 GLU N N 15 118.941 0.05 . 1 . . . . . . . . 5500 1 152 . 1 1 33 33 GLU HA H 1 3.825 0.05 . 1 . . . . . . . . 5500 1 153 . 1 1 33 33 GLU C C 13 179.401 0.05 . 1 . . . . . . . . 5500 1 154 . 1 1 33 33 GLU CA C 13 60.017 0.05 . 1 . . . . . . . . 5500 1 155 . 1 1 33 33 GLU CB C 13 29.293 0.05 . 1 . . . . . . . . 5500 1 156 . 1 1 33 33 GLU H H 1 7.952 0.05 . 1 . . . . . . . . 5500 1 157 . 1 1 34 34 VAL N N 15 120.394 0.05 . 1 . . . . . . . . 5500 1 158 . 1 1 34 34 VAL HA H 1 3.67 0.05 . 1 . . . . . . . . 5500 1 159 . 1 1 34 34 VAL C C 13 179.281 0.05 . 1 . . . . . . . . 5500 1 160 . 1 1 34 34 VAL CA C 13 66.593 0.05 . 1 . . . . . . . . 5500 1 161 . 1 1 34 34 VAL CB C 13 31.217 0.05 . 1 . . . . . . . . 5500 1 162 . 1 1 34 34 VAL H H 1 7.792 0.05 . 1 . . . . . . . . 5500 1 163 . 1 1 35 35 VAL N N 15 121.574 0.05 . 1 . . . . . . . . 5500 1 164 . 1 1 35 35 VAL HA H 1 3.44 0.05 . 1 . . . . . . . . 5500 1 165 . 1 1 35 35 VAL C C 13 176.781 0.05 . 1 . . . . . . . . 5500 1 166 . 1 1 35 35 VAL CA C 13 66.521 0.05 . 1 . . . . . . . . 5500 1 167 . 1 1 35 35 VAL CB C 13 31.721 0.05 . 1 . . . . . . . . 5500 1 168 . 1 1 35 35 VAL H H 1 7.797 0.05 . 1 . . . . . . . . 5500 1 169 . 1 1 36 36 ALA N N 15 124.661 0.05 . 1 . . . . . . . . 5500 1 170 . 1 1 36 36 ALA HA H 1 3.872 0.05 . 1 . . . . . . . . 5500 1 171 . 1 1 36 36 ALA C C 13 180.581 0.05 . 1 . . . . . . . . 5500 1 172 . 1 1 36 36 ALA CA C 13 55.676 0.05 . 1 . . . . . . . . 5500 1 173 . 1 1 36 36 ALA CB C 13 18.5715 0.05 . 1 . . . . . . . . 5500 1 174 . 1 1 36 36 ALA H H 1 9.103 0.05 . 1 . . . . . . . . 5500 1 175 . 1 1 37 37 LYS N N 15 118.581 0.05 . 1 . . . . . . . . 5500 1 176 . 1 1 37 37 LYS HA H 1 4.016 0.05 . 1 . . . . . . . . 5500 1 177 . 1 1 37 37 LYS C C 13 179.181 0.05 . 1 . . . . . . . . 5500 1 178 . 1 1 37 37 LYS CA C 13 58.768 0.05 . 1 . . . . . . . . 5500 1 179 . 1 1 37 37 LYS CB C 13 32.349 0.05 . 1 . . . . . . . . 5500 1 180 . 1 1 37 37 LYS H H 1 7.689 0.05 . 1 . . . . . . . . 5500 1 181 . 1 1 38 38 ARG N N 15 119.531 0.05 . 1 . . . . . . . . 5500 1 182 . 1 1 38 38 ARG HA H 1 3.953 0.05 . 1 . . . . . . . . 5500 1 183 . 1 1 38 38 ARG C C 13 178.071 0.05 . 1 . . . . . . . . 5500 1 184 . 1 1 38 38 ARG CA C 13 58.702 0.05 . 1 . . . . . . . . 5500 1 185 . 1 1 38 38 ARG CB C 13 31.021 0.05 . 1 . . . . . . . . 5500 1 186 . 1 1 38 38 ARG H H 1 7.479 0.05 . 1 . . . . . . . . 5500 1 187 . 1 1 39 39 GLN N N 15 113.312 0.05 . 1 . . . . . . . . 5500 1 188 . 1 1 39 39 GLN HA H 1 3.918 0.05 . 1 . . . . . . . . 5500 1 189 . 1 1 39 39 GLN C C 13 176.401 0.05 . 1 . . . . . . . . 5500 1 190 . 1 1 39 39 GLN CA C 13 54.716 0.05 . 1 . . . . . . . . 5500 1 191 . 1 1 39 39 GLN CB C 13 30.095 0.05 . 1 . . . . . . . . 5500 1 192 . 1 1 39 39 GLN H H 1 8.132 0.05 . 1 . . . . . . . . 5500 1 193 . 1 1 40 40 GLY N N 15 110.634 0.05 . 1 . . . . . . . . 5500 1 194 . 1 1 40 40 GLY HA2 H 1 4.547 0.05 . 1 . . . . . . . . 5500 1 195 . 1 1 40 40 GLY HA3 H 1 3.865 0.05 . 1 . . . . . . . . 5500 1 196 . 1 1 40 40 GLY C C 13 174.471 0.05 . 1 . . . . . . . . 5500 1 197 . 1 1 40 40 GLY CA C 13 46.819 0.05 . 1 . . . . . . . . 5500 1 198 . 1 1 40 40 GLY H H 1 7.983 0.05 . 1 . . . . . . . . 5500 1 199 . 1 1 41 41 VAL N N 15 115.219 0.05 . 1 . . . . . . . . 5500 1 200 . 1 1 41 41 VAL HA H 1 4.888 0.05 . 1 . . . . . . . . 5500 1 201 . 1 1 41 41 VAL CA C 13 57.553 0.05 . 1 . . . . . . . . 5500 1 202 . 1 1 41 41 VAL CB C 13 33.702 0.05 . 1 . . . . . . . . 5500 1 203 . 1 1 41 41 VAL H H 1 7.51 0.05 . 1 . . . . . . . . 5500 1 204 . 1 1 42 42 PRO HA H 1 4.356 0.05 . 1 . . . . . . . . 5500 1 205 . 1 1 42 42 PRO C C 13 178.56 0.05 . 1 . . . . . . . . 5500 1 206 . 1 1 42 42 PRO CA C 13 62.673 0.05 . 1 . . . . . . . . 5500 1 207 . 1 1 42 42 PRO CB C 13 32.231 0.05 . 1 . . . . . . . . 5500 1 208 . 1 1 43 43 ALA N N 15 126.749 0.05 . 1 . . . . . . . . 5500 1 209 . 1 1 43 43 ALA HA H 1 3.701 0.05 . 1 . . . . . . . . 5500 1 210 . 1 1 43 43 ALA C C 13 179.611 0.05 . 1 . . . . . . . . 5500 1 211 . 1 1 43 43 ALA CA C 13 54.733 0.05 . 1 . . . . . . . . 5500 1 212 . 1 1 43 43 ALA CB C 13 18.247 0.05 . 1 . . . . . . . . 5500 1 213 . 1 1 43 43 ALA H H 1 8.795 0.05 . 1 . . . . . . . . 5500 1 214 . 1 1 44 44 ASP N N 15 113.539 0.05 . 1 . . . . . . . . 5500 1 215 . 1 1 44 44 ASP HA H 1 4.462 0.05 . 1 . . . . . . . . 5500 1 216 . 1 1 44 44 ASP C C 13 177.237 0.05 . 1 . . . . . . . . 5500 1 217 . 1 1 44 44 ASP CA C 13 55.464 0.05 . 1 . . . . . . . . 5500 1 218 . 1 1 44 44 ASP CB C 13 39.774 0.05 . 1 . . . . . . . . 5500 1 219 . 1 1 44 44 ASP H H 1 9.381 0.05 . 1 . . . . . . . . 5500 1 220 . 1 1 45 45 GLN N N 15 117.262 0.05 . 1 . . . . . . . . 5500 1 221 . 1 1 45 45 GLN HA H 1 4.389 0.05 . 1 . . . . . . . . 5500 1 222 . 1 1 45 45 GLN C C 13 174.941 0.05 . 1 . . . . . . . . 5500 1 223 . 1 1 45 45 GLN CA C 13 55.308 0.05 . 1 . . . . . . . . 5500 1 224 . 1 1 45 45 GLN CB C 13 28.936 0.05 . 1 . . . . . . . . 5500 1 225 . 1 1 45 45 GLN H H 1 8.533 0.05 . 1 . . . . . . . . 5500 1 226 . 1 1 46 46 LEU N N 15 117.852 0.05 . 1 . . . . . . . . 5500 1 227 . 1 1 46 46 LEU HA H 1 4.992 0.05 . 1 . . . . . . . . 5500 1 228 . 1 1 46 46 LEU C C 13 176.701 0.05 . 1 . . . . . . . . 5500 1 229 . 1 1 46 46 LEU CA C 13 54.373 0.05 . 1 . . . . . . . . 5500 1 230 . 1 1 46 46 LEU CB C 13 43.244 0.05 . 1 . . . . . . . . 5500 1 231 . 1 1 46 46 LEU H H 1 8.404 0.05 . 1 . . . . . . . . 5500 1 232 . 1 1 47 47 ARG N N 15 121.438 0.05 . 1 . . . . . . . . 5500 1 233 . 1 1 47 47 ARG HA H 1 4.509 0.05 . 1 . . . . . . . . 5500 1 234 . 1 1 47 47 ARG C C 13 174.631 0.05 . 1 . . . . . . . . 5500 1 235 . 1 1 47 47 ARG CA C 13 54.421 0.05 . 1 . . . . . . . . 5500 1 236 . 1 1 47 47 ARG CB C 13 40.421 0.05 . 1 . . . . . . . . 5500 1 237 . 1 1 47 47 ARG H H 1 9.761 0.05 . 1 . . . . . . . . 5500 1 238 . 1 1 48 48 VAL N N 15 123.526 0.05 . 1 . . . . . . . . 5500 1 239 . 1 1 48 48 VAL HA H 1 4.616 0.05 . 1 . . . . . . . . 5500 1 240 . 1 1 48 48 VAL C C 13 173.601 0.05 . 1 . . . . . . . . 5500 1 241 . 1 1 48 48 VAL CA C 13 61.504 0.05 . 1 . . . . . . . . 5500 1 242 . 1 1 48 48 VAL CB C 13 32.762 0.05 . 1 . . . . . . . . 5500 1 243 . 1 1 48 48 VAL H H 1 8.692 0.05 . 1 . . . . . . . . 5500 1 244 . 1 1 49 49 ILE N N 15 129.654 0.05 . 1 . . . . . . . . 5500 1 245 . 1 1 49 49 ILE HA H 1 4.891 0.05 . 1 . . . . . . . . 5500 1 246 . 1 1 49 49 ILE C C 13 175.091 0.05 . 1 . . . . . . . . 5500 1 247 . 1 1 49 49 ILE CA C 13 59.456 0.05 . 1 . . . . . . . . 5500 1 248 . 1 1 49 49 ILE CB C 13 40.071 0.05 . 1 . . . . . . . . 5500 1 249 . 1 1 49 49 ILE H H 1 9.53 0.05 . 1 . . . . . . . . 5500 1 250 . 1 1 50 50 PHE N N 15 127.611 0.05 . 1 . . . . . . . . 5500 1 251 . 1 1 50 50 PHE HA H 1 5.201 0.05 . 1 . . . . . . . . 5500 1 252 . 1 1 50 50 PHE C C 13 175.081 0.05 . 1 . . . . . . . . 5500 1 253 . 1 1 50 50 PHE CA C 13 56.274 0.05 . 1 . . . . . . . . 5500 1 254 . 1 1 50 50 PHE CB C 13 43.256 0.05 . 1 . . . . . . . . 5500 1 255 . 1 1 50 50 PHE H H 1 9.222 0.05 . 1 . . . . . . . . 5500 1 256 . 1 1 51 51 ALA N N 15 133.876 0.05 . 1 . . . . . . . . 5500 1 257 . 1 1 51 51 ALA HA H 1 4.667 0.05 . 1 . . . . . . . . 5500 1 258 . 1 1 51 51 ALA C C 13 177.421 0.05 . 1 . . . . . . . . 5500 1 259 . 1 1 51 51 ALA CA C 13 52.381 0.05 . 1 . . . . . . . . 5500 1 260 . 1 1 51 51 ALA CB C 13 15.421 0.05 . 1 . . . . . . . . 5500 1 261 . 1 1 51 51 ALA H H 1 9.001 0.05 . 1 . . . . . . . . 5500 1 262 . 1 1 52 52 GLY N N 15 102.826 0.05 . 1 . . . . . . . . 5500 1 263 . 1 1 52 52 GLY HA2 H 1 4.075 0.05 . 1 . . . . . . . . 5500 1 264 . 1 1 52 52 GLY HA3 H 1 3.415 0.05 . 1 . . . . . . . . 5500 1 265 . 1 1 52 52 GLY C C 13 173.628 0.05 . 1 . . . . . . . . 5500 1 266 . 1 1 52 52 GLY CA C 13 45.325 0.05 . 1 . . . . . . . . 5500 1 267 . 1 1 52 52 GLY H H 1 8.219 0.05 . 1 . . . . . . . . 5500 1 268 . 1 1 53 53 LYS N N 15 122.527 0.05 . 1 . . . . . . . . 5500 1 269 . 1 1 53 53 LYS HA H 1 4.629 0.05 . 1 . . . . . . . . 5500 1 270 . 1 1 53 53 LYS C C 13 174.29 0.05 . 1 . . . . . . . . 5500 1 271 . 1 1 53 53 LYS CA C 13 54.613 0.05 . 1 . . . . . . . . 5500 1 272 . 1 1 53 53 LYS CB C 13 35.204 0.05 . 1 . . . . . . . . 5500 1 273 . 1 1 53 53 LYS H H 1 7.916 0.05 . 1 . . . . . . . . 5500 1 274 . 1 1 54 54 GLU N N 15 124.162 0.05 . 1 . . . . . . . . 5500 1 275 . 1 1 54 54 GLU HA H 1 4.802 0.05 . 1 . . . . . . . . 5500 1 276 . 1 1 54 54 GLU C C 13 175.66 0.05 . 1 . . . . . . . . 5500 1 277 . 1 1 54 54 GLU CA C 13 55.324 0.05 . 1 . . . . . . . . 5500 1 278 . 1 1 54 54 GLU CB C 13 29.099 0.05 . 1 . . . . . . . . 5500 1 279 . 1 1 54 54 GLU H H 1 8.574 0.05 . 1 . . . . . . . . 5500 1 280 . 1 1 55 55 LEU N N 15 127.385 0.05 . 1 . . . . . . . . 5500 1 281 . 1 1 55 55 LEU HA H 1 4.603 0.05 . 1 . . . . . . . . 5500 1 282 . 1 1 55 55 LEU C C 13 175.461 0.05 . 1 . . . . . . . . 5500 1 283 . 1 1 55 55 LEU CA C 13 54.033 0.05 . 1 . . . . . . . . 5500 1 284 . 1 1 55 55 LEU CB C 13 42.171 0.05 . 1 . . . . . . . . 5500 1 285 . 1 1 55 55 LEU H H 1 8.831 0.05 . 1 . . . . . . . . 5500 1 286 . 1 1 56 56 ARG N N 15 124.071 0.05 . 1 . . . . . . . . 5500 1 287 . 1 1 56 56 ARG HA H 1 3.848 0.05 . 1 . . . . . . . . 5500 1 288 . 1 1 56 56 ARG C C 13 176.901 0.05 . 1 . . . . . . . . 5500 1 289 . 1 1 56 56 ARG CA C 13 55.372 0.05 . 1 . . . . . . . . 5500 1 290 . 1 1 56 56 ARG CB C 13 30.717 0.05 . 1 . . . . . . . . 5500 1 291 . 1 1 56 56 ARG H H 1 5.736 0.05 . 1 . . . . . . . . 5500 1 292 . 1 1 57 57 ASN N N 15 118.26 0.05 . 1 . . . . . . . . 5500 1 293 . 1 1 57 57 ASN HA H 1 4.319 0.05 . 1 . . . . . . . . 5500 1 294 . 1 1 57 57 ASN C C 13 175.711 0.05 . 1 . . . . . . . . 5500 1 295 . 1 1 57 57 ASN CA C 13 55.36 0.05 . 1 . . . . . . . . 5500 1 296 . 1 1 57 57 ASN CB C 13 39.313 0.05 . 1 . . . . . . . . 5500 1 297 . 1 1 57 57 ASN H H 1 8.327 0.05 . 1 . . . . . . . . 5500 1 298 . 1 1 58 58 ASP N N 15 111.769 0.05 . 1 . . . . . . . . 5500 1 299 . 1 1 58 58 ASP HA H 1 4.654 0.05 . 1 . . . . . . . . 5500 1 300 . 1 1 58 58 ASP C C 13 176.891 0.05 . 1 . . . . . . . . 5500 1 301 . 1 1 58 58 ASP CA C 13 53.628 0.05 . 1 . . . . . . . . 5500 1 302 . 1 1 58 58 ASP CB C 13 39.536 0.05 . 1 . . . . . . . . 5500 1 303 . 1 1 58 58 ASP H H 1 8.502 0.05 . 1 . . . . . . . . 5500 1 304 . 1 1 59 59 TRP N N 15 123.299 0.05 . 1 . . . . . . . . 5500 1 305 . 1 1 59 59 TRP HA H 1 5.131 0.05 . 1 . . . . . . . . 5500 1 306 . 1 1 59 59 TRP C C 13 175.641 0.05 . 1 . . . . . . . . 5500 1 307 . 1 1 59 59 TRP CA C 13 54.876 0.05 . 1 . . . . . . . . 5500 1 308 . 1 1 59 59 TRP CB C 13 29.765 0.05 . 1 . . . . . . . . 5500 1 309 . 1 1 59 59 TRP H H 1 7.705 0.05 . 1 . . . . . . . . 5500 1 310 . 1 1 60 60 THR N N 15 110.135 0.05 . 1 . . . . . . . . 5500 1 311 . 1 1 60 60 THR HA H 1 5.127 0.05 . 1 . . . . . . . . 5500 1 312 . 1 1 60 60 THR C C 13 176.851 0.05 . 1 . . . . . . . . 5500 1 313 . 1 1 60 60 THR CA C 13 59.724 0.05 . 1 . . . . . . . . 5500 1 314 . 1 1 60 60 THR CB C 13 45.382 0.05 . 9 . . . . . . . . 5500 1 315 . 1 1 60 60 THR H H 1 8.481 0.05 . 1 . . . . . . . . 5500 1 316 . 1 1 61 61 VAL N N 15 121.846 0.05 . 1 . . . . . . . . 5500 1 317 . 1 1 61 61 VAL C C 13 178.351 0.05 . 1 . . . . . . . . 5500 1 318 . 1 1 61 61 VAL CA C 13 66.421 0.05 . 1 . . . . . . . . 5500 1 319 . 1 1 61 61 VAL CB C 13 32.421 0.05 . 1 . . . . . . . . 5500 1 320 . 1 1 61 61 VAL H H 1 8.579 0.05 . 1 . . . . . . . . 5500 1 321 . 1 1 62 62 GLN N N 15 117.806 0.05 . 1 . . . . . . . . 5500 1 322 . 1 1 62 62 GLN HA H 1 4.178 0.05 . 1 . . . . . . . . 5500 1 323 . 1 1 62 62 GLN C C 13 178.416 0.05 . 1 . . . . . . . . 5500 1 324 . 1 1 62 62 GLN CA C 13 58.721 0.05 . 1 . . . . . . . . 5500 1 325 . 1 1 62 62 GLN CB C 13 28.682 0.05 . 1 . . . . . . . . 5500 1 326 . 1 1 62 62 GLN H H 1 8.384 0.05 . 1 . . . . . . . . 5500 1 327 . 1 1 63 63 ASN N N 15 118.397 0.05 . 1 . . . . . . . . 5500 1 328 . 1 1 63 63 ASN HA H 1 4.666 0.05 . 1 . . . . . . . . 5500 1 329 . 1 1 63 63 ASN C C 13 176.291 0.05 . 1 . . . . . . . . 5500 1 330 . 1 1 63 63 ASN CA C 13 54.607 0.05 . 1 . . . . . . . . 5500 1 331 . 1 1 63 63 ASN CB C 13 38.615 0.05 . 1 . . . . . . . . 5500 1 332 . 1 1 63 63 ASN H H 1 7.854 0.05 . 1 . . . . . . . . 5500 1 333 . 1 1 64 64 CYS N N 15 116.354 0.05 . 1 . . . . . . . . 5500 1 334 . 1 1 64 64 CYS HA H 1 4.394 0.05 . 1 . . . . . . . . 5500 1 335 . 1 1 64 64 CYS C C 13 173.091 0.05 . 1 . . . . . . . . 5500 1 336 . 1 1 64 64 CYS CA C 13 60.502 0.05 . 1 . . . . . . . . 5500 1 337 . 1 1 64 64 CYS CB C 13 28.468 0.05 . 1 . . . . . . . . 5500 1 338 . 1 1 64 64 CYS H H 1 7.628 0.05 . 1 . . . . . . . . 5500 1 339 . 1 1 65 65 ASP N N 15 116.581 0.05 . 1 . . . . . . . . 5500 1 340 . 1 1 65 65 ASP HA H 1 4.349 0.05 . 1 . . . . . . . . 5500 1 341 . 1 1 65 65 ASP C C 13 174.681 0.05 . 1 . . . . . . . . 5500 1 342 . 1 1 65 65 ASP CA C 13 55.405 0.05 . 1 . . . . . . . . 5500 1 343 . 1 1 65 65 ASP CB C 13 38.879 0.05 . 1 . . . . . . . . 5500 1 344 . 1 1 65 65 ASP H H 1 7.952 0.05 . 1 . . . . . . . . 5500 1 345 . 1 1 66 66 LEU N N 15 116.989 0.05 . 1 . . . . . . . . 5500 1 346 . 1 1 66 66 LEU HA H 1 3.917 0.05 . 1 . . . . . . . . 5500 1 347 . 1 1 66 66 LEU C C 13 175.821 0.05 . 1 . . . . . . . . 5500 1 348 . 1 1 66 66 LEU CA C 13 55.12 0.05 . 1 . . . . . . . . 5500 1 349 . 1 1 66 66 LEU CB C 13 42.164 0.05 . 1 . . . . . . . . 5500 1 350 . 1 1 66 66 LEU H H 1 7.083 0.05 . 1 . . . . . . . . 5500 1 351 . 1 1 67 67 ASP N N 15 120.848 0.05 . 1 . . . . . . . . 5500 1 352 . 1 1 67 67 ASP HA H 1 4.666 0.05 . 1 . . . . . . . . 5500 1 353 . 1 1 67 67 ASP C C 13 176.161 0.05 . 1 . . . . . . . . 5500 1 354 . 1 1 67 67 ASP CA C 13 52.421 0.05 . 1 . . . . . . . . 5500 1 355 . 1 1 67 67 ASP CB C 13 42.164 0.05 . 1 . . . . . . . . 5500 1 356 . 1 1 67 67 ASP H H 1 8.363 0.05 . 1 . . . . . . . . 5500 1 357 . 1 1 68 68 GLN N N 15 117.852 0.05 . 1 . . . . . . . . 5500 1 358 . 1 1 68 68 GLN HA H 1 4.618 0.05 . 1 . . . . . . . . 5500 1 359 . 1 1 68 68 GLN C C 13 176.421 0.05 . 1 . . . . . . . . 5500 1 360 . 1 1 68 68 GLN CA C 13 57.69 0.05 . 1 . . . . . . . . 5500 1 361 . 1 1 68 68 GLN CB C 13 28.571 0.05 . 1 . . . . . . . . 5500 1 362 . 1 1 68 68 GLN H H 1 8.594 0.05 . 1 . . . . . . . . 5500 1 363 . 1 1 69 69 GLN N N 15 117.443 0.05 . 1 . . . . . . . . 5500 1 364 . 1 1 69 69 GLN HA H 1 4.031 0.05 . 1 . . . . . . . . 5500 1 365 . 1 1 69 69 GLN C C 13 175.941 0.05 . 1 . . . . . . . . 5500 1 366 . 1 1 69 69 GLN CA C 13 56.872 0.05 . 1 . . . . . . . . 5500 1 367 . 1 1 69 69 GLN CB C 13 27.987 0.05 . 1 . . . . . . . . 5500 1 368 . 1 1 69 69 GLN H H 1 8.923 0.05 . 1 . . . . . . . . 5500 1 369 . 1 1 70 70 SER N N 15 124.661 0.05 . 1 . . . . . . . . 5500 1 370 . 1 1 70 70 SER HA H 1 4.362 0.05 . 1 . . . . . . . . 5500 1 371 . 1 1 70 70 SER C C 13 175.8 0.05 . 1 . . . . . . . . 5500 1 372 . 1 1 70 70 SER CA C 13 60.8 0.05 . 1 . . . . . . . . 5500 1 373 . 1 1 70 70 SER CB C 13 64.463 0.05 . 1 . . . . . . . . 5500 1 374 . 1 1 70 70 SER H H 1 8.111 0.05 . 1 . . . . . . . . 5500 1 375 . 1 1 71 71 ILE N N 15 124.025 0.05 . 1 . . . . . . . . 5500 1 376 . 1 1 71 71 ILE HA H 1 4.847 0.05 . 1 . . . . . . . . 5500 1 377 . 1 1 71 71 ILE C C 13 174.061 0.05 . 1 . . . . . . . . 5500 1 378 . 1 1 71 71 ILE CA C 13 60.059 0.05 . 1 . . . . . . . . 5500 1 379 . 1 1 71 71 ILE CB C 13 33.331 0.05 . 1 . . . . . . . . 5500 1 380 . 1 1 71 71 ILE H H 1 8.821 0.05 . 1 . . . . . . . . 5500 1 381 . 1 1 72 72 VAL N N 15 124.661 0.05 . 1 . . . . . . . . 5500 1 382 . 1 1 72 72 VAL HA H 1 4.643 0.05 . 1 . . . . . . . . 5500 1 383 . 1 1 72 72 VAL C C 13 172.651 0.05 . 1 . . . . . . . . 5500 1 384 . 1 1 72 72 VAL CA C 13 59.521 0.05 . 1 . . . . . . . . 5500 1 385 . 1 1 72 72 VAL CB C 13 54.421 0.05 . 9 . . . . . . . . 5500 1 386 . 1 1 72 72 VAL H H 1 8.486 0.05 . 1 . . . . . . . . 5500 1 387 . 1 1 73 73 HIS N N 15 125.796 0.05 . 1 . . . . . . . . 5500 1 388 . 1 1 73 73 HIS HA H 1 5.207 0.05 . 1 . . . . . . . . 5500 1 389 . 1 1 73 73 HIS C C 13 174.311 0.05 . 1 . . . . . . . . 5500 1 390 . 1 1 73 73 HIS CA C 13 55.03 0.05 . 1 . . . . . . . . 5500 1 391 . 1 1 73 73 HIS CB C 13 32.151 0.05 . 1 . . . . . . . . 5500 1 392 . 1 1 73 73 HIS H H 1 8.959 0.05 . 1 . . . . . . . . 5500 1 393 . 1 1 74 74 ILE N N 15 124.434 0.05 . 1 . . . . . . . . 5500 1 394 . 1 1 74 74 ILE HA H 1 4.838 0.05 . 1 . . . . . . . . 5500 1 395 . 1 1 74 74 ILE C C 13 174.461 0.05 . 1 . . . . . . . . 5500 1 396 . 1 1 74 74 ILE CA C 13 59.996 0.05 . 1 . . . . . . . . 5500 1 397 . 1 1 74 74 ILE H H 1 8.851 0.05 . 1 . . . . . . . . 5500 1 398 . 1 1 75 75 VAL N N 15 121.12 0.05 . 1 . . . . . . . . 5500 1 399 . 1 1 75 75 VAL HA H 1 4.592 0.05 . 1 . . . . . . . . 5500 1 400 . 1 1 75 75 VAL C C 13 176.068 0.05 . 1 . . . . . . . . 5500 1 401 . 1 1 75 75 VAL CA C 13 59.421 0.05 . 1 . . . . . . . . 5500 1 402 . 1 1 75 75 VAL CB C 13 35.351 0.05 . 1 . . . . . . . . 5500 1 403 . 1 1 75 75 VAL H H 1 8.558 0.05 . 1 . . . . . . . . 5500 1 404 . 1 1 76 76 GLN N N 15 125.069 0.05 . 1 . . . . . . . . 5500 1 405 . 1 1 76 76 GLN HA H 1 4.859 0.05 . 1 . . . . . . . . 5500 1 406 . 1 1 76 76 GLN C C 13 175.955 0.05 . 1 . . . . . . . . 5500 1 407 . 1 1 76 76 GLN CA C 13 54.879 0.05 . 1 . . . . . . . . 5500 1 408 . 1 1 76 76 GLN CB C 13 30.427 0.05 . 1 . . . . . . . . 5500 1 409 . 1 1 76 76 GLN H H 1 8.512 0.05 . 1 . . . . . . . . 5500 1 410 . 1 1 77 77 ARG N N 15 127.248 0.05 . 1 . . . . . . . . 5500 1 411 . 1 1 77 77 ARG HA H 1 4.514 0.05 . 1 . . . . . . . . 5500 1 412 . 1 1 77 77 ARG CA C 13 54.223 0.05 . 1 . . . . . . . . 5500 1 413 . 1 1 77 77 ARG CB C 13 30.322 0.05 . 1 . . . . . . . . 5500 1 414 . 1 1 77 77 ARG H H 1 8.759 0.05 . 1 . . . . . . . . 5500 1 415 . 1 1 78 78 PRO HA H 1 4.387 0.05 . 1 . . . . . . . . 5500 1 416 . 1 1 78 78 PRO C C 13 176.281 0.05 . 1 . . . . . . . . 5500 1 417 . 1 1 78 78 PRO CA C 13 62.984 0.05 . 1 . . . . . . . . 5500 1 418 . 1 1 78 78 PRO CB C 13 31.713 0.05 . 1 . . . . . . . . 5500 1 419 . 1 1 79 79 TRP N N 15 122.891 0.05 . 1 . . . . . . . . 5500 1 420 . 1 1 79 79 TRP HA H 1 4.626 0.05 . 1 . . . . . . . . 5500 1 421 . 1 1 79 79 TRP C C 13 175.641 0.05 . 1 . . . . . . . . 5500 1 422 . 1 1 79 79 TRP CA C 13 57.331 0.05 . 1 . . . . . . . . 5500 1 423 . 1 1 79 79 TRP CB C 13 30.087 0.05 . 1 . . . . . . . . 5500 1 424 . 1 1 79 79 TRP H H 1 8.188 0.05 . 1 . . . . . . . . 5500 1 425 . 1 1 80 80 ARG N N 15 124.389 0.05 . 1 . . . . . . . . 5500 1 426 . 1 1 80 80 ARG HA H 1 4.135 0.05 . 1 . . . . . . . . 5500 1 427 . 1 1 80 80 ARG C C 13 174.461 0.05 . 1 . . . . . . . . 5500 1 428 . 1 1 80 80 ARG CA C 13 55.925 0.05 . 1 . . . . . . . . 5500 1 429 . 1 1 80 80 ARG CB C 13 30.654 0.05 . 1 . . . . . . . . 5500 1 430 . 1 1 80 80 ARG H H 1 7.854 0.05 . 1 . . . . . . . . 5500 1 431 . 1 1 81 81 LYS N N 15 128.746 0.05 . 1 . . . . . . . . 5500 1 432 . 1 1 81 81 LYS HA H 1 3.965 0.05 . 1 . . . . . . . . 5500 1 433 . 1 1 81 81 LYS C C 13 174.948 0.05 . 1 . . . . . . . . 5500 1 434 . 1 1 81 81 LYS CA C 13 57.885 0.05 . 1 . . . . . . . . 5500 1 435 . 1 1 81 81 LYS CB C 13 33.353 0.05 . 1 . . . . . . . . 5500 1 436 . 1 1 81 81 LYS H H 1 7.736 0.05 . 1 . . . . . . . . 5500 1 stop_ save_