data_18630 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18630 _Entry.Title ; Backbone Chemical Shifts for N-terminal domain of sulfhydryl oxidase ALR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-01 _Entry.Accession_date 2012-08-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Lucia Banci . . . 18630 2 Simone Ciofi-Baffoni . . . 18630 3 Felli Isabella . . . 18630 4 Angelo Gallo . . . 18630 5 Anna Pavelkova . . . 18630 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18630 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 225 18630 '15N chemical shifts' 81 18630 '1H chemical shifts' 72 18630 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 2 . . 2013-02-18 2012-08-01 update BMRB 'update entry citation' 18630 1 . . 2012-11-28 2012-08-01 original author 'original release' 18630 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18631 'N-80 ALR reduced' 18630 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18630 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23207295 _Citation.Full_citation . _Citation.Title 'An intrinsically disordered domain has a dual function coupled to compartment-dependent redox control.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _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 594 _Citation.Page_last 608 _Citation.Year 2013 _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 Lucia Banci . . . 18630 1 2 Ivano Bertini . . . 18630 1 3 Chiara Cefaro . . . 18630 1 4 Simone Ciofi-Baffoni . . . 18630 1 5 Karolina Gajda . . . 18630 1 6 Isabella Felli . C. . 18630 1 7 Angelo Gallo . . . 18630 1 8 Anna Pavelkova . . . 18630 1 9 Emmanouela Kallergi . . . 18630 1 10 Maria Andreadaki . . . 18630 1 11 Nitsa Katrakili . . . 18630 1 12 Charalambos Pozidis . . . 18630 1 13 Kostas Tokatlidis . . . 18630 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 18630 1 'mitochondrial targeting' 18630 1 'Sulfydryl Oxidase' 18630 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18630 _Assembly.ID 1 _Assembly.Name 'N-80 ALR' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'N-80 ALR' 1 $N-terminal_of_sulfhydryl_oxidase_ALR A . yes native no no . . . 18630 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-terminal_of_sulfhydryl_oxidase_ALR _Entity.Sf_category entity _Entity.Sf_framecode N-terminal_of_sulfhydryl_oxidase_ALR _Entity.Entry_ID 18630 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N-terminal_of_sulfhydryl_oxidase_ALR _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 ; MAAPGERGRFHGGNLFFLPG GARSEMMDDLATDARGRGAG RRDAAASASTPAQAPTSDSP VAEDASRRRPCRACVDFKTW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The above sequence is the N-terminal of sulfhydryl oxidase ALR' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18631 . N-terminal_of_sulfhydryl_oxidase_ALR_reduced . . . . . 100.00 80 100.00 100.00 7.63e-48 . . . . 18630 1 2 no DBJ BAI46852 . "growth factor, augmenter of liver regeneration [synthetic construct]" . . . . . 100.00 205 100.00 100.00 1.47e-46 . . . . 18630 1 3 no GB AAD56538 . "hepatopoietin [Homo sapiens]" . . . . . 68.75 180 100.00 100.00 5.50e-27 . . . . 18630 1 4 no GB AAG38105 . "hepatopoietin protein [Homo sapiens]" . . . . . 100.00 205 100.00 100.00 1.77e-46 . . . . 18630 1 5 no GB EAW85580 . "growth factor, augmenter of liver regeneration (ERV1 homolog, S. cerevisiae), isoform CRA_c [Homo sapiens]" . . . . . 100.00 205 100.00 100.00 1.47e-46 . . . . 18630 1 6 no REF NP_005253 . "FAD-linked sulfhydryl oxidase ALR [Homo sapiens]" . . . . . 100.00 205 100.00 100.00 1.47e-46 . . . . 18630 1 7 no REF XP_003269203 . "PREDICTED: FAD-linked sulfhydryl oxidase ALR [Nomascus leucogenys]" . . . . . 100.00 205 97.50 98.75 3.93e-45 . . . . 18630 1 8 no REF XP_003807737 . "PREDICTED: LOW QUALITY PROTEIN: FAD-linked sulfhydryl oxidase ALR [Pan paniscus]" . . . . . 100.00 204 98.75 98.75 5.50e-44 . . . . 18630 1 9 no REF XP_004057029 . "PREDICTED: FAD-linked sulfhydryl oxidase ALR [Gorilla gorilla gorilla]" . . . . . 100.00 205 97.50 97.50 7.04e-45 . . . . 18630 1 10 no SP P55789 . "RecName: Full=FAD-linked sulfhydryl oxidase ALR; AltName: Full=Augmenter of liver regeneration; Short=hERV1; AltName: Full=Hepa" . . . . . 100.00 205 100.00 100.00 1.47e-46 . . . . 18630 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 . 18630 1 2 . ALA . 18630 1 3 . ALA . 18630 1 4 . PRO . 18630 1 5 . GLY . 18630 1 6 . GLU . 18630 1 7 . ARG . 18630 1 8 . GLY . 18630 1 9 . ARG . 18630 1 10 . PHE . 18630 1 11 . HIS . 18630 1 12 . GLY . 18630 1 13 . GLY . 18630 1 14 . ASN . 18630 1 15 . LEU . 18630 1 16 . PHE . 18630 1 17 . PHE . 18630 1 18 . LEU . 18630 1 19 . PRO . 18630 1 20 . GLY . 18630 1 21 . GLY . 18630 1 22 . ALA . 18630 1 23 . ARG . 18630 1 24 . SER . 18630 1 25 . GLU . 18630 1 26 . MET . 18630 1 27 . MET . 18630 1 28 . ASP . 18630 1 29 . ASP . 18630 1 30 . LEU . 18630 1 31 . ALA . 18630 1 32 . THR . 18630 1 33 . ASP . 18630 1 34 . ALA . 18630 1 35 . ARG . 18630 1 36 . GLY . 18630 1 37 . ARG . 18630 1 38 . GLY . 18630 1 39 . ALA . 18630 1 40 . GLY . 18630 1 41 . ARG . 18630 1 42 . ARG . 18630 1 43 . ASP . 18630 1 44 . ALA . 18630 1 45 . ALA . 18630 1 46 . ALA . 18630 1 47 . SER . 18630 1 48 . ALA . 18630 1 49 . SER . 18630 1 50 . THR . 18630 1 51 . PRO . 18630 1 52 . ALA . 18630 1 53 . GLN . 18630 1 54 . ALA . 18630 1 55 . PRO . 18630 1 56 . THR . 18630 1 57 . SER . 18630 1 58 . ASP . 18630 1 59 . SER . 18630 1 60 . PRO . 18630 1 61 . VAL . 18630 1 62 . ALA . 18630 1 63 . GLU . 18630 1 64 . ASP . 18630 1 65 . ALA . 18630 1 66 . SER . 18630 1 67 . ARG . 18630 1 68 . ARG . 18630 1 69 . ARG . 18630 1 70 . PRO . 18630 1 71 . CYS . 18630 1 72 . ARG . 18630 1 73 . ALA . 18630 1 74 . CYS . 18630 1 75 . VAL . 18630 1 76 . ASP . 18630 1 77 . PHE . 18630 1 78 . LYS . 18630 1 79 . THR . 18630 1 80 . TRP . 18630 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 18630 1 . ALA 2 2 18630 1 . ALA 3 3 18630 1 . PRO 4 4 18630 1 . GLY 5 5 18630 1 . GLU 6 6 18630 1 . ARG 7 7 18630 1 . GLY 8 8 18630 1 . ARG 9 9 18630 1 . PHE 10 10 18630 1 . HIS 11 11 18630 1 . GLY 12 12 18630 1 . GLY 13 13 18630 1 . ASN 14 14 18630 1 . LEU 15 15 18630 1 . PHE 16 16 18630 1 . PHE 17 17 18630 1 . LEU 18 18 18630 1 . PRO 19 19 18630 1 . GLY 20 20 18630 1 . GLY 21 21 18630 1 . ALA 22 22 18630 1 . ARG 23 23 18630 1 . SER 24 24 18630 1 . GLU 25 25 18630 1 . MET 26 26 18630 1 . MET 27 27 18630 1 . ASP 28 28 18630 1 . ASP 29 29 18630 1 . LEU 30 30 18630 1 . ALA 31 31 18630 1 . THR 32 32 18630 1 . ASP 33 33 18630 1 . ALA 34 34 18630 1 . ARG 35 35 18630 1 . GLY 36 36 18630 1 . ARG 37 37 18630 1 . GLY 38 38 18630 1 . ALA 39 39 18630 1 . GLY 40 40 18630 1 . ARG 41 41 18630 1 . ARG 42 42 18630 1 . ASP 43 43 18630 1 . ALA 44 44 18630 1 . ALA 45 45 18630 1 . ALA 46 46 18630 1 . SER 47 47 18630 1 . ALA 48 48 18630 1 . SER 49 49 18630 1 . THR 50 50 18630 1 . PRO 51 51 18630 1 . ALA 52 52 18630 1 . GLN 53 53 18630 1 . ALA 54 54 18630 1 . PRO 55 55 18630 1 . THR 56 56 18630 1 . SER 57 57 18630 1 . ASP 58 58 18630 1 . SER 59 59 18630 1 . PRO 60 60 18630 1 . VAL 61 61 18630 1 . ALA 62 62 18630 1 . GLU 63 63 18630 1 . ASP 64 64 18630 1 . ALA 65 65 18630 1 . SER 66 66 18630 1 . ARG 67 67 18630 1 . ARG 68 68 18630 1 . ARG 69 69 18630 1 . PRO 70 70 18630 1 . CYS 71 71 18630 1 . ARG 72 72 18630 1 . ALA 73 73 18630 1 . CYS 74 74 18630 1 . VAL 75 75 18630 1 . ASP 76 76 18630 1 . PHE 77 77 18630 1 . LYS 78 78 18630 1 . THR 79 79 18630 1 . TRP 80 80 18630 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 18630 _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 $N-terminal_of_sulfhydryl_oxidase_ALR . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18630 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 18630 _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 $N-terminal_of_sulfhydryl_oxidase_ALR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET16b . . . . . . 18630 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18630 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'N-terminal of sulfhydryl oxidase ALR' '[U-13C; U-15N]' . . 1 $N-terminal_of_sulfhydryl_oxidase_ALR . . 0.5 . . mM . . . . 18630 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18630 1 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 18630 1 4 H2O 'natural abundance' . . . . . . 10 . . % . . . . 18630 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18630 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'N-terminal of sulfhydryl oxidase ALR' '[U-100% 15N]' . . 1 $N-terminal_of_sulfhydryl_oxidase_ALR . . 0.5 . . mM . . . . 18630 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18630 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18630 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18630 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18630 _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 'ionic strength' 50 . mM 18630 1 pH 7.2 . pH 18630 1 pressure 1 . atm 18630 1 temperature 298 . K 18630 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18630 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18630 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18630 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18630 _Software.ID 2 _Software.Name CARA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18630 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18630 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18630 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18630 _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 spectrometer_1 Bruker Avance . 700 . . . 18630 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 18630 _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' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 5 CBCACON no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 6 CON no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 7 CACO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18630 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18630 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18630 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18630 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18630 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18630 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 18630 1 3 '3D HNCACB' . . . 18630 1 5 CBCACON . . . 18630 1 6 CON . . . 18630 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 1 1 MET H H 1 8.26 0.02 . 1 . . . . 1 MET H . 18630 1 2 . 1 1 1 1 MET C C 13 175.3 0.3 . 1 . . . . 1 MET C . 18630 1 3 . 1 1 1 1 MET CA C 13 54.9 0.3 . 1 . . . . 1 MET CA . 18630 1 4 . 1 1 1 1 MET CB C 13 32.7 0.3 . 1 . . . . 1 MET CB . 18630 1 5 . 1 1 1 1 MET N N 15 122.6 0.3 . 1 . . . . 1 MET N . 18630 1 6 . 1 1 2 2 ALA H H 1 8.28 0.02 . 1 . . . . 2 ALA H . 18630 1 7 . 1 1 2 2 ALA C C 13 176.8 0.3 . 1 . . . . 2 ALA C . 18630 1 8 . 1 1 2 2 ALA CA C 13 51.8 0.3 . 1 . . . . 2 ALA CA . 18630 1 9 . 1 1 2 2 ALA CB C 13 19.0 0.3 . 1 . . . . 2 ALA CB . 18630 1 10 . 1 1 2 2 ALA N N 15 125.7 0.3 . 1 . . . . 2 ALA N . 18630 1 11 . 1 1 3 3 ALA H H 1 8.33 0.02 . 1 . . . . 3 ALA H . 18630 1 12 . 1 1 3 3 ALA C C 13 175.6 0.3 . 1 . . . . 3 ALA C . 18630 1 13 . 1 1 3 3 ALA CA C 13 50.2 0.3 . 1 . . . . 3 ALA CA . 18630 1 14 . 1 1 3 3 ALA CB C 13 17.8 0.3 . 1 . . . . 3 ALA CB . 18630 1 15 . 1 1 3 3 ALA N N 15 125.0 0.3 . 1 . . . . 3 ALA N . 18630 1 16 . 1 1 4 4 PRO C C 13 177.7 0.3 . 1 . . . . 4 PRO C . 18630 1 17 . 1 1 4 4 PRO CA C 13 63.4 0.3 . 1 . . . . 4 PRO CA . 18630 1 18 . 1 1 4 4 PRO CB C 13 31.5 0.3 . 1 . . . . 4 PRO CB . 18630 1 19 . 1 1 4 4 PRO N N 15 135.5 0.3 . 1 . . . . 4 PRO N . 18630 1 20 . 1 1 5 5 GLY H H 1 8.45 0.02 . 1 . . . . 5 GLY H . 18630 1 21 . 1 1 5 5 GLY C C 13 174.3 0.3 . 1 . . . . 5 GLY C . 18630 1 22 . 1 1 5 5 GLY CA C 13 45.0 0.3 . 1 . . . . 5 GLY CA . 18630 1 23 . 1 1 5 5 GLY N N 15 108.8 0.3 . 1 . . . . 5 GLY N . 18630 1 24 . 1 1 6 6 GLU H H 1 8.13 0.02 . 1 . . . . 6 GLU H . 18630 1 25 . 1 1 6 6 GLU C C 13 176.8 0.3 . 1 . . . . 6 GLU C . 18630 1 26 . 1 1 6 6 GLU CA C 13 56.3 0.3 . 1 . . . . 6 GLU CA . 18630 1 27 . 1 1 6 6 GLU CB C 13 30.1 0.3 . 1 . . . . 6 GLU CB . 18630 1 28 . 1 1 6 6 GLU N N 15 120.5 0.3 . 1 . . . . 6 GLU N . 18630 1 29 . 1 1 7 7 ARG H H 1 8.39 0.02 . 1 . . . . 7 ARG H . 18630 1 30 . 1 1 7 7 ARG C C 13 176.9 0.3 . 1 . . . . 7 ARG C . 18630 1 31 . 1 1 7 7 ARG CA C 13 56.3 0.3 . 1 . . . . 7 ARG CA . 18630 1 32 . 1 1 7 7 ARG CB C 13 30.3 0.3 . 1 . . . . 7 ARG CB . 18630 1 33 . 1 1 7 7 ARG N N 15 121.6 0.3 . 1 . . . . 7 ARG N . 18630 1 34 . 1 1 8 8 GLY H H 1 8.41 0.02 . 1 . . . . 8 GLY H . 18630 1 35 . 1 1 8 8 GLY C C 13 174.0 0.3 . 1 . . . . 8 GLY C . 18630 1 36 . 1 1 8 8 GLY CA C 13 45.0 0.3 . 1 . . . . 8 GLY CA . 18630 1 37 . 1 1 8 8 GLY N N 15 109.3 0.3 . 1 . . . . 8 GLY N . 18630 1 38 . 1 1 9 9 ARG H H 1 8.02 0.02 . 1 . . . . 9 ARG H . 18630 1 39 . 1 1 9 9 ARG C C 13 175.9 0.3 . 1 . . . . 9 ARG C . 18630 1 40 . 1 1 9 9 ARG CA C 13 55.8 0.3 . 1 . . . . 9 ARG CA . 18630 1 41 . 1 1 9 9 ARG CB C 13 30.6 0.3 . 1 . . . . 9 ARG CB . 18630 1 42 . 1 1 9 9 ARG N N 15 120.0 0.3 . 1 . . . . 9 ARG N . 18630 1 43 . 1 1 10 10 PHE H H 1 8.26 0.02 . 1 . . . . 10 PHE H . 18630 1 44 . 1 1 10 10 PHE C C 13 175.5 0.3 . 1 . . . . 10 PHE C . 18630 1 45 . 1 1 10 10 PHE CA C 13 57.2 0.3 . 1 . . . . 10 PHE CA . 18630 1 46 . 1 1 10 10 PHE CB C 13 39.3 0.3 . 1 . . . . 10 PHE CB . 18630 1 47 . 1 1 10 10 PHE N N 15 120.9 0.3 . 1 . . . . 10 PHE N . 18630 1 48 . 1 1 11 11 HIS H H 1 8.23 0.02 . 1 . . . . 11 HIS H . 18630 1 49 . 1 1 11 11 HIS C C 13 175.6 0.3 . 1 . . . . 11 HIS C . 18630 1 50 . 1 1 11 11 HIS CA C 13 56.1 0.3 . 1 . . . . 11 HIS CA . 18630 1 51 . 1 1 11 11 HIS CB C 13 30.6 0.3 . 1 . . . . 11 HIS CB . 18630 1 52 . 1 1 11 11 HIS N N 15 122.1 0.3 . 1 . . . . 11 HIS N . 18630 1 53 . 1 1 12 12 GLY H H 1 8.03 0.02 . 1 . . . . 12 GLY H . 18630 1 54 . 1 1 12 12 GLY C C 13 174.5 0.3 . 1 . . . . 12 GLY C . 18630 1 55 . 1 1 12 12 GLY CA C 13 45.2 0.3 . 1 . . . . 12 GLY CA . 18630 1 56 . 1 1 12 12 GLY N N 15 109.9 0.3 . 1 . . . . 12 GLY N . 18630 1 57 . 1 1 13 13 GLY H H 1 8.30 0.02 . 1 . . . . 13 GLY H . 18630 1 58 . 1 1 13 13 GLY C C 13 173.8 0.3 . 1 . . . . 13 GLY C . 18630 1 59 . 1 1 13 13 GLY CA C 13 45.0 0.3 . 1 . . . . 13 GLY CA . 18630 1 60 . 1 1 13 13 GLY N N 15 108.6 0.3 . 1 . . . . 13 GLY N . 18630 1 61 . 1 1 14 14 ASN H H 1 8.26 0.02 . 1 . . . . 14 ASN H . 18630 1 62 . 1 1 14 14 ASN C C 13 175.0 0.3 . 1 . . . . 14 ASN C . 18630 1 63 . 1 1 14 14 ASN CA C 13 53.0 0.3 . 1 . . . . 14 ASN CA . 18630 1 64 . 1 1 14 14 ASN CB C 13 38.6 0.3 . 1 . . . . 14 ASN CB . 18630 1 65 . 1 1 14 14 ASN CG C 13 177.0 0.3 . 1 . . . . 14 ASN CG . 18630 1 66 . 1 1 14 14 ASN N N 15 118.3 0.3 . 1 . . . . 14 ASN N . 18630 1 67 . 1 1 14 14 ASN ND2 N 15 112.7 0.3 . 1 . . . . 14 ASN ND2 . 18630 1 68 . 1 1 15 15 LEU H H 1 8.09 0.02 . 1 . . . . 15 LEU H . 18630 1 69 . 1 1 15 15 LEU C C 13 176.6 0.3 . 1 . . . . 15 LEU C . 18630 1 70 . 1 1 15 15 LEU CA C 13 54.9 0.3 . 1 . . . . 15 LEU CA . 18630 1 71 . 1 1 15 15 LEU CB C 13 41.9 0.3 . 1 . . . . 15 LEU CB . 18630 1 72 . 1 1 15 15 LEU N N 15 121.8 0.3 . 1 . . . . 15 LEU N . 18630 1 73 . 1 1 16 16 PHE H H 1 8.01 0.02 . 1 . . . . 16 PHE H . 18630 1 74 . 1 1 16 16 PHE C C 13 174.7 0.3 . 1 . . . . 16 PHE C . 18630 1 75 . 1 1 16 16 PHE CA C 13 57.2 0.3 . 1 . . . . 16 PHE CA . 18630 1 76 . 1 1 16 16 PHE CB C 13 39.5 0.3 . 1 . . . . 16 PHE CB . 18630 1 77 . 1 1 16 16 PHE N N 15 119.7 0.3 . 1 . . . . 16 PHE N . 18630 1 78 . 1 1 17 17 PHE H H 1 7.93 0.02 . 1 . . . . 17 PHE H . 18630 1 79 . 1 1 17 17 PHE C C 13 174.6 0.3 . 1 . . . . 17 PHE C . 18630 1 80 . 1 1 17 17 PHE CA C 13 57.0 0.3 . 1 . . . . 17 PHE CA . 18630 1 81 . 1 1 17 17 PHE CB C 13 39.8 0.3 . 1 . . . . 17 PHE CB . 18630 1 82 . 1 1 17 17 PHE N N 15 120.9 0.3 . 1 . . . . 17 PHE N . 18630 1 83 . 1 1 18 18 LEU H H 1 8.08 0.02 . 1 . . . . 18 LEU H . 18630 1 84 . 1 1 18 18 LEU C C 13 174.8 0.3 . 1 . . . . 18 LEU C . 18630 1 85 . 1 1 18 18 LEU CA C 13 52.3 0.3 . 1 . . . . 18 LEU CA . 18630 1 86 . 1 1 18 18 LEU CB C 13 41.7 0.3 . 1 . . . . 18 LEU CB . 18630 1 87 . 1 1 18 18 LEU N N 15 125.1 0.3 . 1 . . . . 18 LEU N . 18630 1 88 . 1 1 19 19 PRO C C 13 177.6 0.3 . 1 . . . . 19 PRO C . 18630 1 89 . 1 1 19 19 PRO CA C 13 63.2 0.3 . 1 . . . . 19 PRO CA . 18630 1 90 . 1 1 19 19 PRO CB C 13 31.5 0.3 . 1 . . . . 19 PRO CB . 18630 1 91 . 1 1 19 19 PRO N N 15 136.4 0.3 . 1 . . . . 19 PRO N . 18630 1 92 . 1 1 20 20 GLY H H 1 8.52 0.02 . 1 . . . . 20 GLY H . 18630 1 93 . 1 1 20 20 GLY C C 13 174.9 0.3 . 1 . . . . 20 GLY C . 18630 1 94 . 1 1 20 20 GLY CA C 13 45.2 0.3 . 1 . . . . 20 GLY CA . 18630 1 95 . 1 1 20 20 GLY N N 15 109.6 0.3 . 1 . . . . 20 GLY N . 18630 1 96 . 1 1 21 21 GLY H H 1 8.23 0.02 . 1 . . . . 21 GLY H . 18630 1 97 . 1 1 21 21 GLY C C 13 173.8 0.3 . 1 . . . . 21 GLY C . 18630 1 98 . 1 1 21 21 GLY CA C 13 44.9 0.3 . 1 . . . . 21 GLY CA . 18630 1 99 . 1 1 21 21 GLY N N 15 108.5 0.3 . 1 . . . . 21 GLY N . 18630 1 100 . 1 1 22 22 ALA H H 1 8.13 0.02 . 1 . . . . 22 ALA H . 18630 1 101 . 1 1 22 22 ALA C C 13 177.6 0.3 . 1 . . . . 22 ALA C . 18630 1 102 . 1 1 22 22 ALA CA C 13 52.3 0.3 . 1 . . . . 22 ALA CA . 18630 1 103 . 1 1 22 22 ALA CB C 13 19.0 0.3 . 1 . . . . 22 ALA CB . 18630 1 104 . 1 1 22 22 ALA N N 15 123.4 0.3 . 1 . . . . 22 ALA N . 18630 1 105 . 1 1 23 23 ARG H H 1 8.33 0.02 . 1 . . . . 23 ARG H . 18630 1 106 . 1 1 23 23 ARG C C 13 176.4 0.3 . 1 . . . . 23 ARG C . 18630 1 107 . 1 1 23 23 ARG CA C 13 55.8 0.3 . 1 . . . . 23 ARG CA . 18630 1 108 . 1 1 23 23 ARG CB C 13 30.6 0.3 . 1 . . . . 23 ARG CB . 18630 1 109 . 1 1 23 23 ARG N N 15 120.0 0.3 . 1 . . . . 23 ARG N . 18630 1 110 . 1 1 24 24 SER H H 1 8.30 0.02 . 1 . . . . 24 SER H . 18630 1 111 . 1 1 24 24 SER C C 13 174.6 0.3 . 1 . . . . 24 SER C . 18630 1 112 . 1 1 24 24 SER CA C 13 58.4 0.3 . 1 . . . . 24 SER CA . 18630 1 113 . 1 1 24 24 SER CB C 13 63.5 0.3 . 1 . . . . 24 SER CB . 18630 1 114 . 1 1 24 24 SER N N 15 116.9 0.3 . 1 . . . . 24 SER N . 18630 1 115 . 1 1 25 25 GLU H H 1 8.54 0.02 . 1 . . . . 25 GLU H . 18630 1 116 . 1 1 25 25 GLU C C 13 176.4 0.3 . 1 . . . . 25 GLU C . 18630 1 117 . 1 1 25 25 GLU CA C 13 56.5 0.3 . 1 . . . . 25 GLU CA . 18630 1 118 . 1 1 25 25 GLU CB C 13 29.9 0.3 . 1 . . . . 25 GLU CB . 18630 1 119 . 1 1 25 25 GLU N N 15 122.4 0.3 . 1 . . . . 25 GLU N . 18630 1 120 . 1 1 26 26 MET H H 1 8.24 0.02 . 1 . . . . 26 MET H . 18630 1 121 . 1 1 26 26 MET C C 13 176.2 0.3 . 1 . . . . 26 MET C . 18630 1 122 . 1 1 26 26 MET CA C 13 55.4 0.3 . 1 . . . . 26 MET CA . 18630 1 123 . 1 1 26 26 MET CB C 13 32.2 0.3 . 1 . . . . 26 MET CB . 18630 1 124 . 1 1 26 26 MET N N 15 120.1 0.3 . 1 . . . . 26 MET N . 18630 1 125 . 1 1 27 27 MET H H 1 8.26 0.02 . 1 . . . . 27 MET H . 18630 1 126 . 1 1 27 27 MET C C 13 175.9 0.3 . 1 . . . . 27 MET C . 18630 1 127 . 1 1 27 27 MET CA C 13 55.4 0.3 . 1 . . . . 27 MET CA . 18630 1 128 . 1 1 27 27 MET CB C 13 32.5 0.3 . 1 . . . . 27 MET CB . 18630 1 129 . 1 1 27 27 MET N N 15 120.9 0.3 . 1 . . . . 27 MET N . 18630 1 130 . 1 1 28 28 ASP H H 1 8.25 0.02 . 1 . . . . 28 ASP H . 18630 1 131 . 1 1 28 28 ASP C C 13 176.0 0.3 . 1 . . . . 28 ASP C . 18630 1 132 . 1 1 28 28 ASP CA C 13 54.2 0.3 . 1 . . . . 28 ASP CA . 18630 1 133 . 1 1 28 28 ASP CB C 13 41.0 0.3 . 1 . . . . 28 ASP CB . 18630 1 134 . 1 1 28 28 ASP N N 15 121.1 0.3 . 1 . . . . 28 ASP N . 18630 1 135 . 1 1 29 29 ASP H H 1 8.29 0.02 . 1 . . . . 29 ASP H . 18630 1 136 . 1 1 29 29 ASP C C 13 176.4 0.3 . 1 . . . . 29 ASP C . 18630 1 137 . 1 1 29 29 ASP CA C 13 54.4 0.3 . 1 . . . . 29 ASP CA . 18630 1 138 . 1 1 29 29 ASP CB C 13 40.7 0.3 . 1 . . . . 29 ASP CB . 18630 1 139 . 1 1 29 29 ASP N N 15 120.6 0.3 . 1 . . . . 29 ASP N . 18630 1 140 . 1 1 30 30 LEU H H 1 8.11 0.02 . 1 . . . . 30 LEU H . 18630 1 141 . 1 1 30 30 LEU C C 13 177.6 0.3 . 1 . . . . 30 LEU C . 18630 1 142 . 1 1 30 30 LEU CA C 13 55.1 0.3 . 1 . . . . 30 LEU CA . 18630 1 143 . 1 1 30 30 LEU CB C 13 41.7 0.3 . 1 . . . . 30 LEU CB . 18630 1 144 . 1 1 30 30 LEU N N 15 121.5 0.3 . 1 . . . . 30 LEU N . 18630 1 145 . 1 1 31 31 ALA H H 1 8.13 0.02 . 1 . . . . 31 ALA H . 18630 1 146 . 1 1 31 31 ALA C C 13 178.3 0.3 . 1 . . . . 31 ALA C . 18630 1 147 . 1 1 31 31 ALA CA C 13 52.5 0.3 . 1 . . . . 31 ALA CA . 18630 1 148 . 1 1 31 31 ALA CB C 13 18.8 0.3 . 1 . . . . 31 ALA CB . 18630 1 149 . 1 1 31 31 ALA N N 15 123.6 0.3 . 1 . . . . 31 ALA N . 18630 1 150 . 1 1 32 32 THR H H 1 8.00 0.02 . 1 . . . . 32 THR H . 18630 1 151 . 1 1 32 32 THR C C 13 174.6 0.3 . 1 . . . . 32 THR C . 18630 1 152 . 1 1 32 32 THR CA C 13 62.2 0.3 . 1 . . . . 32 THR CA . 18630 1 153 . 1 1 32 32 THR CB C 13 69.3 0.3 . 1 . . . . 32 THR CB . 18630 1 154 . 1 1 32 32 THR N N 15 112.6 0.3 . 1 . . . . 32 THR N . 18630 1 155 . 1 1 33 33 ASP H H 1 8.22 0.02 . 1 . . . . 33 ASP H . 18630 1 156 . 1 1 33 33 ASP C C 13 176.4 0.3 . 1 . . . . 33 ASP C . 18630 1 157 . 1 1 33 33 ASP CA C 13 54.2 0.3 . 1 . . . . 33 ASP CA . 18630 1 158 . 1 1 33 33 ASP CB C 13 41.0 0.3 . 1 . . . . 33 ASP CB . 18630 1 159 . 1 1 33 33 ASP N N 15 122.0 0.3 . 1 . . . . 33 ASP N . 18630 1 160 . 1 1 34 34 ALA H H 1 8.23 0.02 . 1 . . . . 34 ALA H . 18630 1 161 . 1 1 34 34 ALA C C 13 178.4 0.3 . 1 . . . . 34 ALA C . 18630 1 162 . 1 1 34 34 ALA CA C 13 53.0 0.3 . 1 . . . . 34 ALA CA . 18630 1 163 . 1 1 34 34 ALA CB C 13 18.8 0.3 . 1 . . . . 34 ALA CB . 18630 1 164 . 1 1 34 34 ALA N N 15 124.2 0.3 . 1 . . . . 34 ALA N . 18630 1 165 . 1 1 35 35 ARG H H 1 8.21 0.02 . 1 . . . . 35 ARG H . 18630 1 166 . 1 1 35 35 ARG C C 13 177.3 0.3 . 1 . . . . 35 ARG C . 18630 1 167 . 1 1 35 35 ARG CA C 13 56.5 0.3 . 1 . . . . 35 ARG CA . 18630 1 168 . 1 1 35 35 ARG CB C 13 30.1 0.3 . 1 . . . . 35 ARG CB . 18630 1 169 . 1 1 35 35 ARG N N 15 118.3 0.3 . 1 . . . . 35 ARG N . 18630 1 170 . 1 1 36 36 GLY H H 1 8.23 0.02 . 1 . . . . 36 GLY H . 18630 1 171 . 1 1 36 36 GLY C C 13 174.4 0.3 . 1 . . . . 36 GLY C . 18630 1 172 . 1 1 36 36 GLY CA C 13 45.2 0.3 . 1 . . . . 36 GLY CA . 18630 1 173 . 1 1 36 36 GLY N N 15 108.6 0.3 . 1 . . . . 36 GLY N . 18630 1 174 . 1 1 37 37 ARG H H 1 8.16 0.02 . 1 . . . . 37 ARG H . 18630 1 175 . 1 1 37 37 ARG C C 13 177.1 0.3 . 1 . . . . 37 ARG C . 18630 1 176 . 1 1 37 37 ARG CA C 13 56.1 0.3 . 1 . . . . 37 ARG CA . 18630 1 177 . 1 1 37 37 ARG CB C 13 30.3 0.3 . 1 . . . . 37 ARG CB . 18630 1 178 . 1 1 37 37 ARG N N 15 120.3 0.3 . 1 . . . . 37 ARG N . 18630 1 179 . 1 1 38 38 GLY H H 1 8.48 0.02 . 1 . . . . 38 GLY H . 18630 1 180 . 1 1 38 38 GLY C C 13 174.0 0.3 . 1 . . . . 38 GLY C . 18630 1 181 . 1 1 38 38 GLY CA C 13 45.1 0.3 . 1 . . . . 38 GLY CA . 18630 1 182 . 1 1 38 38 GLY N N 15 109.7 0.3 . 1 . . . . 38 GLY N . 18630 1 183 . 1 1 39 39 ALA H H 1 8.18 0.02 . 1 . . . . 39 ALA H . 18630 1 184 . 1 1 39 39 ALA C C 13 178.3 0.3 . 1 . . . . 39 ALA C . 18630 1 185 . 1 1 39 39 ALA CA C 13 52.5 0.3 . 1 . . . . 39 ALA CA . 18630 1 186 . 1 1 39 39 ALA CB C 13 19.0 0.3 . 1 . . . . 39 ALA CB . 18630 1 187 . 1 1 39 39 ALA N N 15 123.6 0.3 . 1 . . . . 39 ALA N . 18630 1 188 . 1 1 40 40 GLY H H 1 8.41 0.02 . 1 . . . . 40 GLY H . 18630 1 189 . 1 1 40 40 GLY C C 13 174.1 0.3 . 1 . . . . 40 GLY C . 18630 1 190 . 1 1 40 40 GLY CA C 13 45.0 0.3 . 1 . . . . 40 GLY CA . 18630 1 191 . 1 1 40 40 GLY N N 15 107.8 0.3 . 1 . . . . 40 GLY N . 18630 1 192 . 1 1 41 41 ARG H H 1 8.12 0.02 . 1 . . . . 41 ARG H . 18630 1 193 . 1 1 41 41 ARG C C 13 176.5 0.3 . 1 . . . . 41 ARG C . 18630 1 194 . 1 1 41 41 ARG CA C 13 55.8 0.3 . 1 . . . . 41 ARG CA . 18630 1 195 . 1 1 41 41 ARG CB C 13 30.6 0.3 . 1 . . . . 41 ARG CB . 18630 1 196 . 1 1 41 41 ARG N N 15 120.4 0.3 . 1 . . . . 41 ARG N . 18630 1 197 . 1 1 42 42 ARG H H 1 8.48 0.02 . 1 . . . . 42 ARG H . 18630 1 198 . 1 1 42 42 ARG C C 13 176.0 0.3 . 1 . . . . 42 ARG C . 18630 1 199 . 1 1 42 42 ARG CA C 13 56.1 0.3 . 1 . . . . 42 ARG CA . 18630 1 200 . 1 1 42 42 ARG CB C 13 30.3 0.3 . 1 . . . . 42 ARG CB . 18630 1 201 . 1 1 42 42 ARG N N 15 122.5 0.3 . 1 . . . . 42 ARG N . 18630 1 202 . 1 1 43 43 ASP H H 1 8.34 0.02 . 1 . . . . 43 ASP H . 18630 1 203 . 1 1 43 43 ASP C C 13 176.1 0.3 . 1 . . . . 43 ASP C . 18630 1 204 . 1 1 43 43 ASP CA C 13 53.9 0.3 . 1 . . . . 43 ASP CA . 18630 1 205 . 1 1 43 43 ASP CB C 13 41.0 0.3 . 1 . . . . 43 ASP CB . 18630 1 206 . 1 1 43 43 ASP N N 15 121.3 0.3 . 1 . . . . 43 ASP N . 18630 1 207 . 1 1 44 44 ALA H H 1 8.22 0.02 . 1 . . . . 44 ALA H . 18630 1 208 . 1 1 44 44 ALA C C 13 177.7 0.3 . 1 . . . . 44 ALA C . 18630 1 209 . 1 1 44 44 ALA CA C 13 52.5 0.3 . 1 . . . . 44 ALA CA . 18630 1 210 . 1 1 44 44 ALA CB C 13 18.8 0.3 . 1 . . . . 44 ALA CB . 18630 1 211 . 1 1 44 44 ALA N N 15 124.6 0.3 . 1 . . . . 44 ALA N . 18630 1 212 . 1 1 45 45 ALA H H 1 8.22 0.02 . 1 . . . . 45 ALA H . 18630 1 213 . 1 1 45 45 ALA C C 13 177.8 0.3 . 1 . . . . 45 ALA C . 18630 1 214 . 1 1 45 45 ALA CA C 13 52.3 0.3 . 1 . . . . 45 ALA CA . 18630 1 215 . 1 1 45 45 ALA CB C 13 18.8 0.3 . 1 . . . . 45 ALA CB . 18630 1 216 . 1 1 45 45 ALA N N 15 122.4 0.3 . 1 . . . . 45 ALA N . 18630 1 217 . 1 1 46 46 ALA H H 1 8.12 0.02 . 1 . . . . 46 ALA H . 18630 1 218 . 1 1 46 46 ALA C C 13 178.0 0.3 . 1 . . . . 46 ALA C . 18630 1 219 . 1 1 46 46 ALA CA C 13 52.5 0.3 . 1 . . . . 46 ALA CA . 18630 1 220 . 1 1 46 46 ALA CB C 13 18.8 0.3 . 1 . . . . 46 ALA CB . 18630 1 221 . 1 1 46 46 ALA N N 15 122.8 0.3 . 1 . . . . 46 ALA N . 18630 1 222 . 1 1 47 47 SER H H 1 8.16 0.02 . 1 . . . . 47 SER H . 18630 1 223 . 1 1 47 47 SER C C 13 174.3 0.3 . 1 . . . . 47 SER C . 18630 1 224 . 1 1 47 47 SER CA C 13 58.0 0.3 . 1 . . . . 47 SER CA . 18630 1 225 . 1 1 47 47 SER CB C 13 63.6 0.3 . 1 . . . . 47 SER CB . 18630 1 226 . 1 1 47 47 SER N N 15 114.6 0.3 . 1 . . . . 47 SER N . 18630 1 227 . 1 1 48 48 ALA H H 1 8.24 0.02 . 1 . . . . 48 ALA H . 18630 1 228 . 1 1 48 48 ALA C C 13 177.6 0.3 . 1 . . . . 48 ALA C . 18630 1 229 . 1 1 48 48 ALA CA C 13 52.3 0.3 . 1 . . . . 48 ALA CA . 18630 1 230 . 1 1 48 48 ALA CB C 13 19.0 0.3 . 1 . . . . 48 ALA CB . 18630 1 231 . 1 1 48 48 ALA N N 15 125.6 0.3 . 1 . . . . 48 ALA N . 18630 1 232 . 1 1 49 49 SER H H 1 8.23 0.02 . 1 . . . . 49 SER H . 18630 1 233 . 1 1 49 49 SER C C 13 174.2 0.3 . 1 . . . . 49 SER C . 18630 1 234 . 1 1 49 49 SER CA C 13 57.9 0.3 . 1 . . . . 49 SER CA . 18630 1 235 . 1 1 49 49 SER CB C 13 63.6 0.3 . 1 . . . . 49 SER CB . 18630 1 236 . 1 1 49 49 SER N N 15 114.7 0.3 . 1 . . . . 49 SER N . 18630 1 237 . 1 1 50 50 THR H H 1 8.11 0.02 . 1 . . . . 50 THR H . 18630 1 238 . 1 1 50 50 THR C C 13 172.7 0.3 . 1 . . . . 50 THR C . 18630 1 239 . 1 1 50 50 THR CA C 13 59.6 0.3 . 1 . . . . 50 THR CA . 18630 1 240 . 1 1 50 50 THR CB C 13 69.5 0.3 . 1 . . . . 50 THR CB . 18630 1 241 . 1 1 50 50 THR N N 15 118.2 0.3 . 1 . . . . 50 THR N . 18630 1 242 . 1 1 51 51 PRO C C 13 176.6 0.3 . 1 . . . . 51 PRO C . 18630 1 243 . 1 1 51 51 PRO CA C 13 62.9 0.3 . 1 . . . . 51 PRO CA . 18630 1 244 . 1 1 51 51 PRO CB C 13 31.8 0.3 . 1 . . . . 51 PRO CB . 18630 1 245 . 1 1 51 51 PRO N N 15 138.9 0.3 . 1 . . . . 51 PRO N . 18630 1 246 . 1 1 52 52 ALA H H 1 8.37 0.02 . 1 . . . . 52 ALA H . 18630 1 247 . 1 1 52 52 ALA C C 13 177.6 0.3 . 1 . . . . 52 ALA C . 18630 1 248 . 1 1 52 52 ALA CA C 13 52.3 0.3 . 1 . . . . 52 ALA CA . 18630 1 249 . 1 1 52 52 ALA CB C 13 18.8 0.3 . 1 . . . . 52 ALA CB . 18630 1 250 . 1 1 52 52 ALA N N 15 124.2 0.3 . 1 . . . . 52 ALA N . 18630 1 251 . 1 1 53 53 GLN H H 1 8.25 0.02 . 1 . . . . 53 GLN H . 18630 1 252 . 1 1 53 53 GLN C C 13 175.2 0.3 . 1 . . . . 53 GLN C . 18630 1 253 . 1 1 53 53 GLN CA C 13 55.1 0.3 . 1 . . . . 53 GLN CA . 18630 1 254 . 1 1 53 53 GLN CB C 13 29.4 0.3 . 1 . . . . 53 GLN CB . 18630 1 255 . 1 1 53 53 GLN CG C 13 33.4 0.3 . 1 . . . . 53 GLN CG . 18630 1 256 . 1 1 53 53 GLN CD C 13 180.6 0.3 . 1 . . . . 53 GLN CD . 18630 1 257 . 1 1 53 53 GLN N N 15 119.4 0.3 . 1 . . . . 53 GLN N . 18630 1 258 . 1 1 53 53 GLN NE2 N 15 112.4 0.3 . 1 . . . . 53 GLN NE2 . 18630 1 259 . 1 1 54 54 ALA H H 1 8.34 0.02 . 1 . . . . 54 ALA H . 18630 1 260 . 1 1 54 54 ALA C C 13 175.5 0.3 . 1 . . . . 54 ALA C . 18630 1 261 . 1 1 54 54 ALA CA C 13 50.2 0.3 . 1 . . . . 54 ALA CA . 18630 1 262 . 1 1 54 54 ALA CB C 13 17.8 0.3 . 1 . . . . 54 ALA CB . 18630 1 263 . 1 1 54 54 ALA N N 15 127.1 0.3 . 1 . . . . 54 ALA N . 18630 1 264 . 1 1 55 55 PRO C C 13 177.1 0.3 . 1 . . . . 55 PRO C . 18630 1 265 . 1 1 55 55 PRO CA C 13 62.7 0.3 . 1 . . . . 55 PRO CA . 18630 1 266 . 1 1 55 55 PRO CB C 13 31.8 0.3 . 1 . . . . 55 PRO CB . 18630 1 267 . 1 1 55 55 PRO N N 15 135.2 0.3 . 1 . . . . 55 PRO N . 18630 1 268 . 1 1 56 56 THR H H 1 8.24 0.02 . 1 . . . . 56 THR H . 18630 1 269 . 1 1 56 56 THR C C 13 174.7 0.3 . 1 . . . . 56 THR C . 18630 1 270 . 1 1 56 56 THR CA C 13 61.3 0.3 . 1 . . . . 56 THR CA . 18630 1 271 . 1 1 56 56 THR CB C 13 69.7 0.3 . 1 . . . . 56 THR CB . 18630 1 272 . 1 1 56 56 THR N N 15 113.9 0.3 . 1 . . . . 56 THR N . 18630 1 273 . 1 1 57 57 SER H H 1 8.32 0.02 . 1 . . . . 57 SER H . 18630 1 274 . 1 1 57 57 SER C C 13 174.1 0.3 . 1 . . . . 57 SER C . 18630 1 275 . 1 1 57 57 SER CA C 13 58.0 0.3 . 1 . . . . 57 SER CA . 18630 1 276 . 1 1 57 57 SER CB C 13 63.6 0.3 . 1 . . . . 57 SER CB . 18630 1 277 . 1 1 57 57 SER N N 15 117.4 0.3 . 1 . . . . 57 SER N . 18630 1 278 . 1 1 58 58 ASP H H 1 8.35 0.02 . 1 . . . . 58 ASP H . 18630 1 279 . 1 1 58 58 ASP C C 13 175.9 0.3 . 1 . . . . 58 ASP C . 18630 1 280 . 1 1 58 58 ASP CA C 13 53.9 0.3 . 1 . . . . 58 ASP CA . 18630 1 281 . 1 1 58 58 ASP CB C 13 40.9 0.3 . 1 . . . . 58 ASP CB . 18630 1 282 . 1 1 58 58 ASP N N 15 122.2 0.3 . 1 . . . . 58 ASP N . 18630 1 283 . 1 1 59 59 SER H H 1 8.14 0.02 . 1 . . . . 59 SER H . 18630 1 284 . 1 1 59 59 SER C C 13 172.5 0.3 . 1 . . . . 59 SER C . 18630 1 285 . 1 1 59 59 SER CA C 13 56.1 0.3 . 1 . . . . 59 SER CA . 18630 1 286 . 1 1 59 59 SER CB C 13 63.1 0.3 . 1 . . . . 59 SER CB . 18630 1 287 . 1 1 59 59 SER N N 15 116.9 0.3 . 1 . . . . 59 SER N . 18630 1 288 . 1 1 60 60 PRO C C 13 176.9 0.3 . 1 . . . . 60 PRO C . 18630 1 289 . 1 1 60 60 PRO CA C 13 62.9 0.3 . 1 . . . . 60 PRO CA . 18630 1 290 . 1 1 60 60 PRO CB C 13 31.8 0.3 . 1 . . . . 60 PRO CB . 18630 1 291 . 1 1 60 60 PRO N N 15 138.0 0.3 . 1 . . . . 60 PRO N . 18630 1 292 . 1 1 61 61 VAL H H 1 8.15 0.02 . 1 . . . . 61 VAL H . 18630 1 293 . 1 1 61 61 VAL C C 13 176.0 0.3 . 1 . . . . 61 VAL C . 18630 1 294 . 1 1 61 61 VAL CA C 13 62.0 0.3 . 1 . . . . 61 VAL CA . 18630 1 295 . 1 1 61 61 VAL CB C 13 32.5 0.3 . 1 . . . . 61 VAL CB . 18630 1 296 . 1 1 61 61 VAL N N 15 120.0 0.3 . 1 . . . . 61 VAL N . 18630 1 297 . 1 1 62 62 ALA H H 1 8.33 0.02 . 1 . . . . 62 ALA H . 18630 1 298 . 1 1 62 62 ALA C C 13 177.8 0.3 . 1 . . . . 62 ALA C . 18630 1 299 . 1 1 62 62 ALA CA C 13 52.3 0.3 . 1 . . . . 62 ALA CA . 18630 1 300 . 1 1 62 62 ALA CB C 13 19.0 0.3 . 1 . . . . 62 ALA CB . 18630 1 301 . 1 1 62 62 ALA N N 15 127.8 0.3 . 1 . . . . 62 ALA N . 18630 1 302 . 1 1 63 63 GLU H H 1 8.41 0.02 . 1 . . . . 63 GLU H . 18630 1 303 . 1 1 63 63 GLU C C 13 176.3 0.3 . 1 . . . . 63 GLU C . 18630 1 304 . 1 1 63 63 GLU CA C 13 56.5 0.3 . 1 . . . . 63 GLU CA . 18630 1 305 . 1 1 63 63 GLU CB C 13 30.1 0.3 . 1 . . . . 63 GLU CB . 18630 1 306 . 1 1 63 63 GLU N N 15 120.5 0.3 . 1 . . . . 63 GLU N . 18630 1 307 . 1 1 64 64 ASP H H 1 8.31 0.02 . 1 . . . . 64 ASP H . 18630 1 308 . 1 1 64 64 ASP C C 13 176.7 0.3 . 1 . . . . 64 ASP C . 18630 1 309 . 1 1 64 64 ASP CA C 13 53.9 0.3 . 1 . . . . 64 ASP CA . 18630 1 310 . 1 1 64 64 ASP CB C 13 41.0 0.3 . 1 . . . . 64 ASP CB . 18630 1 311 . 1 1 64 64 ASP N N 15 121.3 0.3 . 1 . . . . 64 ASP N . 18630 1 312 . 1 1 65 65 ALA H H 1 8.40 0.02 . 1 . . . . 65 ALA H . 18630 1 313 . 1 1 65 65 ALA C C 13 178.6 0.3 . 1 . . . . 65 ALA C . 18630 1 314 . 1 1 65 65 ALA CA C 13 53.5 0.3 . 1 . . . . 65 ALA CA . 18630 1 315 . 1 1 65 65 ALA CB C 13 18.5 0.3 . 1 . . . . 65 ALA CB . 18630 1 316 . 1 1 65 65 ALA N N 15 125.3 0.3 . 1 . . . . 65 ALA N . 18630 1 317 . 1 1 66 66 SER H H 1 8.31 0.02 . 1 . . . . 66 SER H . 18630 1 318 . 1 1 66 66 SER C C 13 174.9 0.3 . 1 . . . . 66 SER C . 18630 1 319 . 1 1 66 66 SER CA C 13 59.4 0.3 . 1 . . . . 66 SER CA . 18630 1 320 . 1 1 66 66 SER CB C 13 63.1 0.3 . 1 . . . . 66 SER CB . 18630 1 321 . 1 1 66 66 SER N N 15 113.7 0.3 . 1 . . . . 66 SER N . 18630 1 322 . 1 1 67 67 ARG H H 1 7.84 0.02 . 1 . . . . 67 ARG H . 18630 1 323 . 1 1 67 67 ARG C C 13 176.1 0.3 . 1 . . . . 67 ARG C . 18630 1 324 . 1 1 67 67 ARG CA C 13 55.8 0.3 . 1 . . . . 67 ARG CA . 18630 1 325 . 1 1 67 67 ARG CB C 13 30.1 0.3 . 1 . . . . 67 ARG CB . 18630 1 326 . 1 1 67 67 ARG N N 15 121.3 0.3 . 1 . . . . 67 ARG N . 18630 1 327 . 1 1 68 68 ARG H H 1 7.99 0.02 . 1 . . . . 68 ARG H . 18630 1 328 . 1 1 68 68 ARG C C 13 175.9 0.3 . 1 . . . . 68 ARG C . 18630 1 329 . 1 1 68 68 ARG CA C 13 55.8 0.3 . 1 . . . . 68 ARG CA . 18630 1 330 . 1 1 68 68 ARG CB C 13 30.3 0.3 . 1 . . . . 68 ARG CB . 18630 1 331 . 1 1 68 68 ARG N N 15 120.9 0.3 . 1 . . . . 68 ARG N . 18630 1 332 . 1 1 69 69 ARG H H 1 8.28 0.02 . 1 . . . . 69 ARG H . 18630 1 333 . 1 1 69 69 ARG C C 13 174.2 0.3 . 1 . . . . 69 ARG C . 18630 1 334 . 1 1 69 69 ARG CA C 13 53.7 0.3 . 1 . . . . 69 ARG CA . 18630 1 335 . 1 1 69 69 ARG CB C 13 30.1 0.3 . 1 . . . . 69 ARG CB . 18630 1 336 . 1 1 69 69 ARG N N 15 123.1 0.3 . 1 . . . . 69 ARG N . 18630 1 337 . 1 1 70 70 PRO C C 13 176.2 0.3 . 1 . . . . 70 PRO C . 18630 1 338 . 1 1 70 70 PRO CA C 13 62.9 0.3 . 1 . . . . 70 PRO CA . 18630 1 339 . 1 1 70 70 PRO CB C 13 31.7 0.3 . 1 . . . . 70 PRO CB . 18630 1 340 . 1 1 70 70 PRO N N 15 136.4 0.3 . 1 . . . . 70 PRO N . 18630 1 341 . 1 1 71 71 CYS H H 1 8.07 0.02 . 1 . . . . 71 CYS H . 18630 1 342 . 1 1 71 71 CYS N N 15 119.0 0.3 . 1 . . . . 71 CYS N . 18630 1 343 . 1 1 73 73 ALA C C 13 176.8 0.3 . 1 . . . . 73 ALA C . 18630 1 344 . 1 1 73 73 ALA CA C 13 51.8 0.3 . 1 . . . . 73 ALA CA . 18630 1 345 . 1 1 73 73 ALA CB C 13 17.8 0.3 . 1 . . . . 73 ALA CB . 18630 1 346 . 1 1 74 74 CYS H H 1 7.86 0.02 . 1 . . . . 74 CYS H . 18630 1 347 . 1 1 74 74 CYS C C 13 174.5 0.3 . 1 . . . . 74 CYS C . 18630 1 348 . 1 1 74 74 CYS CA C 13 58.7 0.3 . 1 . . . . 74 CYS CA . 18630 1 349 . 1 1 74 74 CYS CB C 13 38.4 0.3 . 1 . . . . 74 CYS CB . 18630 1 350 . 1 1 74 74 CYS N N 15 117.7 0.3 . 1 . . . . 74 CYS N . 18630 1 351 . 1 1 75 75 VAL C C 13 175.5 0.3 . 1 . . . . 75 VAL C . 18630 1 352 . 1 1 75 75 VAL CA C 13 62.0 0.3 . 1 . . . . 75 VAL CA . 18630 1 353 . 1 1 75 75 VAL CB C 13 32.5 0.3 . 1 . . . . 75 VAL CB . 18630 1 354 . 1 1 75 75 VAL N N 15 118.9 0.3 . 1 . . . . 75 VAL N . 18630 1 355 . 1 1 76 76 ASP H H 1 8.25 0.02 . 1 . . . . 76 ASP H . 18630 1 356 . 1 1 76 76 ASP C C 13 175.6 0.3 . 1 . . . . 76 ASP C . 18630 1 357 . 1 1 76 76 ASP CA C 13 53.9 0.3 . 1 . . . . 76 ASP CA . 18630 1 358 . 1 1 76 76 ASP CB C 13 40.7 0.3 . 1 . . . . 76 ASP CB . 18630 1 359 . 1 1 76 76 ASP N N 15 122.2 0.3 . 1 . . . . 76 ASP N . 18630 1 360 . 1 1 77 77 PHE H H 1 7.94 0.02 . 1 . . . . 77 PHE H . 18630 1 361 . 1 1 77 77 PHE C C 13 175.2 0.3 . 1 . . . . 77 PHE C . 18630 1 362 . 1 1 77 77 PHE CA C 13 57.5 0.3 . 1 . . . . 77 PHE CA . 18630 1 363 . 1 1 77 77 PHE CB C 13 39.1 0.3 . 1 . . . . 77 PHE CB . 18630 1 364 . 1 1 77 77 PHE N N 15 120.1 0.3 . 1 . . . . 77 PHE N . 18630 1 365 . 1 1 78 78 LYS H H 1 8.04 0.02 . 1 . . . . 78 LYS H . 18630 1 366 . 1 1 78 78 LYS C C 13 176.0 0.3 . 1 . . . . 78 LYS C . 18630 1 367 . 1 1 78 78 LYS CA C 13 55.8 0.3 . 1 . . . . 78 LYS CA . 18630 1 368 . 1 1 78 78 LYS CB C 13 32.9 0.3 . 1 . . . . 78 LYS CB . 18630 1 369 . 1 1 78 78 LYS N N 15 122.7 0.3 . 1 . . . . 78 LYS N . 18630 1 370 . 1 1 79 79 THR H H 1 7.76 0.02 . 1 . . . . 79 THR H . 18630 1 371 . 1 1 79 79 THR C C 13 173.1 0.3 . 1 . . . . 79 THR C . 18630 1 372 . 1 1 79 79 THR CA C 13 61.0 0.3 . 1 . . . . 79 THR CA . 18630 1 373 . 1 1 79 79 THR CB C 13 69.5 0.3 . 1 . . . . 79 THR CB . 18630 1 374 . 1 1 79 79 THR N N 15 114.4 0.3 . 1 . . . . 79 THR N . 18630 1 375 . 1 1 80 80 TRP H H 1 7.55 0.02 . 1 . . . . 80 TRP H . 18630 1 376 . 1 1 80 80 TRP HE1 H 1 10.05 0.02 . 1 . . . . 80 TRP HE1 . 18630 1 377 . 1 1 80 80 TRP N N 15 127.8 0.3 . 1 . . . . 80 TRP N . 18630 1 378 . 1 1 80 80 TRP NE1 N 15 128.9 0.3 . 1 . . . . 80 TRP NE1 . 18630 1 stop_ save_