data_6078 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6078 _Entry.Title ; IA3, an Aspartic Proteinase Inhibitor for Saccharomyces cerevisiae, Is Intrinsically Unstructured in Solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-01-14 _Entry.Accession_date 2004-01-14 _Entry.Last_release_date 2004-04-09 _Entry.Original_release_date 2004-04-09 _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 Arthur Edison . S. . 6078 2 Ben Dunn . M. . 6078 3 Stephen Hagen . J. . 6078 4 Timothy Logan . M. . 6078 5 Lowri Phylip . H. . 6078 6 Leif Smith . . . 6078 7 Kyle Perry . . . 6078 8 Omjoy Ganesh . . . 6078 9 Terry Green . B. . 6078 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6078 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 6078 '15N chemical shifts' 54 6078 '1H chemical shifts' 110 6078 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-04-09 2004-01-14 original author . 6078 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6078 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15065849 _Citation.Full_citation . _Citation.Title ; IA3, an Aspartic Proteinase Inhibitor from Saccharomyces cerevisiae, Is Intrinsically Unstructured in Solution. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 14 _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 4071 _Citation.Page_last 4081 _Citation.Year 2004 _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 Terry Green . B. . 6078 1 2 Omjoy Ganesh . . . 6078 1 3 Kyle Perry . . . 6078 1 4 Leif Smith . . . 6078 1 5 Lowri Phylip . H. . 6078 1 6 Timothy Logan . M. . 6078 1 7 Stephen Hagen . J. . 6078 1 8 Ben Dunn . M. . 6078 1 9 Arthur Edison . S. . 6078 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'circular dichroism' 6078 1 IA3 6078 1 'isothermal titration calorimetry analysis' 6078 1 'nuclear magnetic resonance' 6078 1 'Protein Folding' 6078 1 trifluoroethanol 6078 1 'Unstructured Protein' 6078 1 'yeast proteinase A' 6078 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_IA3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_IA3 _Assembly.Entry_ID 6078 _Assembly.ID 1 _Assembly.Name IA3 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID IA3 6078 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 IA3 1 $IA3 . . . native . . . . . 6078 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 1DPJ . . . . . 'X-ray structure shows that the inhibitor is structured when bound to YprA' 6078 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID IA3 abbreviation 6078 1 IA3 system 6078 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IA3 _Entity.Sf_category entity _Entity.Sf_framecode IA3 _Entity.Entry_ID 6078 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IA3 _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 ; MNTDQQKVSEIFQSSKEKLQ GDAKVVSDAFKKMASQDKDG KTTDADESEKHNYQEQYNKL KGAGHKKELEHHHHHH ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8771 _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 1DP5 . "The Structure Of Proteinase A Complexed With A Ia3 Mutant Inhibitor" . . . . . 89.47 68 97.06 97.06 2.24e-37 . . . . 6078 1 2 no DBJ GAA25620 . "K7_Pai3p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 89.47 68 98.53 100.00 2.52e-38 . . . . 6078 1 3 no EMBL CAA42650 . "proteinase inhibitor I(A)3 [Saccharomyces cerevisiae]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 4 no EMBL CAA89907 . "Pai3p [Saccharomyces cerevisiae]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 5 no EMBL CAY82002 . "Pai3p [Saccharomyces cerevisiae EC1118]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 6 no GB AAS56446 . "YMR174C [Saccharomyces cerevisiae]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 7 no GB AHY76626 . "Pai3p [Saccharomyces cerevisiae YJM993]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 8 no GB EDN64107 . "IA3 [Saccharomyces cerevisiae YJM789]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 9 no GB EDV11663 . "inhibitor of proteinase Pep4p [Saccharomyces cerevisiae RM11-1a]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 10 no GB EEU05798 . "Pai3p [Saccharomyces cerevisiae JAY291]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 11 no REF NP_013899 . "Pai3p [Saccharomyces cerevisiae S288c]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 12 no SP P01094 . "RecName: Full=Protease A inhibitor 3; AltName: Full=Proteinase inhibitor I(A)3; AltName: Full=Proteinase yscA-inhibitor; AltNam" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 13 no TPG DAA10070 . "TPA: Pai3p [Saccharomyces cerevisiae S288c]" . . . . . 89.47 68 100.00 100.00 5.57e-39 . . . . 6078 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID IA3 abbreviation 6078 1 IA3 common 6078 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 . 6078 1 2 . ASN . 6078 1 3 . THR . 6078 1 4 . ASP . 6078 1 5 . GLN . 6078 1 6 . GLN . 6078 1 7 . LYS . 6078 1 8 . VAL . 6078 1 9 . SER . 6078 1 10 . GLU . 6078 1 11 . ILE . 6078 1 12 . PHE . 6078 1 13 . GLN . 6078 1 14 . SER . 6078 1 15 . SER . 6078 1 16 . LYS . 6078 1 17 . GLU . 6078 1 18 . LYS . 6078 1 19 . LEU . 6078 1 20 . GLN . 6078 1 21 . GLY . 6078 1 22 . ASP . 6078 1 23 . ALA . 6078 1 24 . LYS . 6078 1 25 . VAL . 6078 1 26 . VAL . 6078 1 27 . SER . 6078 1 28 . ASP . 6078 1 29 . ALA . 6078 1 30 . PHE . 6078 1 31 . LYS . 6078 1 32 . LYS . 6078 1 33 . MET . 6078 1 34 . ALA . 6078 1 35 . SER . 6078 1 36 . GLN . 6078 1 37 . ASP . 6078 1 38 . LYS . 6078 1 39 . ASP . 6078 1 40 . GLY . 6078 1 41 . LYS . 6078 1 42 . THR . 6078 1 43 . THR . 6078 1 44 . ASP . 6078 1 45 . ALA . 6078 1 46 . ASP . 6078 1 47 . GLU . 6078 1 48 . SER . 6078 1 49 . GLU . 6078 1 50 . LYS . 6078 1 51 . HIS . 6078 1 52 . ASN . 6078 1 53 . TYR . 6078 1 54 . GLN . 6078 1 55 . GLU . 6078 1 56 . GLN . 6078 1 57 . TYR . 6078 1 58 . ASN . 6078 1 59 . LYS . 6078 1 60 . LEU . 6078 1 61 . LYS . 6078 1 62 . GLY . 6078 1 63 . ALA . 6078 1 64 . GLY . 6078 1 65 . HIS . 6078 1 66 . LYS . 6078 1 67 . LYS . 6078 1 68 . GLU . 6078 1 69 . LEU . 6078 1 70 . GLU . 6078 1 71 . HIS . 6078 1 72 . HIS . 6078 1 73 . HIS . 6078 1 74 . HIS . 6078 1 75 . HIS . 6078 1 76 . HIS . 6078 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 6078 1 . ASN 2 2 6078 1 . THR 3 3 6078 1 . ASP 4 4 6078 1 . GLN 5 5 6078 1 . GLN 6 6 6078 1 . LYS 7 7 6078 1 . VAL 8 8 6078 1 . SER 9 9 6078 1 . GLU 10 10 6078 1 . ILE 11 11 6078 1 . PHE 12 12 6078 1 . GLN 13 13 6078 1 . SER 14 14 6078 1 . SER 15 15 6078 1 . LYS 16 16 6078 1 . GLU 17 17 6078 1 . LYS 18 18 6078 1 . LEU 19 19 6078 1 . GLN 20 20 6078 1 . GLY 21 21 6078 1 . ASP 22 22 6078 1 . ALA 23 23 6078 1 . LYS 24 24 6078 1 . VAL 25 25 6078 1 . VAL 26 26 6078 1 . SER 27 27 6078 1 . ASP 28 28 6078 1 . ALA 29 29 6078 1 . PHE 30 30 6078 1 . LYS 31 31 6078 1 . LYS 32 32 6078 1 . MET 33 33 6078 1 . ALA 34 34 6078 1 . SER 35 35 6078 1 . GLN 36 36 6078 1 . ASP 37 37 6078 1 . LYS 38 38 6078 1 . ASP 39 39 6078 1 . GLY 40 40 6078 1 . LYS 41 41 6078 1 . THR 42 42 6078 1 . THR 43 43 6078 1 . ASP 44 44 6078 1 . ALA 45 45 6078 1 . ASP 46 46 6078 1 . GLU 47 47 6078 1 . SER 48 48 6078 1 . GLU 49 49 6078 1 . LYS 50 50 6078 1 . HIS 51 51 6078 1 . ASN 52 52 6078 1 . TYR 53 53 6078 1 . GLN 54 54 6078 1 . GLU 55 55 6078 1 . GLN 56 56 6078 1 . TYR 57 57 6078 1 . ASN 58 58 6078 1 . LYS 59 59 6078 1 . LEU 60 60 6078 1 . LYS 61 61 6078 1 . GLY 62 62 6078 1 . ALA 63 63 6078 1 . GLY 64 64 6078 1 . HIS 65 65 6078 1 . LYS 66 66 6078 1 . LYS 67 67 6078 1 . GLU 68 68 6078 1 . LEU 69 69 6078 1 . GLU 70 70 6078 1 . HIS 71 71 6078 1 . HIS 72 72 6078 1 . HIS 73 73 6078 1 . HIS 74 74 6078 1 . HIS 75 75 6078 1 . HIS 76 76 6078 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 6078 _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 $IA3 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . cytoplasm . . . . . . . . 6078 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 6078 _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 $IA3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6078 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6078 _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 IA3 '[U-15N; U-13C]' . . 1 $IA3 . . 1.0 . . mM . . . . 6078 1 2 PO4 . . . . . . . 50 . . mM . . . . 6078 1 3 NaCl . . . . . . . 100 . . mM . . . . 6078 1 4 H20 . . . . . . . 90 . . % . . . . 6078 1 5 D20 . . . . . . . 10 . . % . . . . 6078 1 stop_ save_ ####################### # Sample conditions # ####################### save_Condition-1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition-1 _Sample_condition_list.Entry_ID 6078 _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 5.6 0.05 n/a 6078 1 temperature 293 1 K 6078 1 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 6078 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6078 _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 unknown unknown . 0 'spectrometer information not available' . . 6078 1 stop_ 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 6078 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6078 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6078 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6078 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 6078 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition-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 . 6078 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 2 2 ASN C C 13 175.43 . . . . . . . . . . . 6078 1 2 . 1 1 3 3 THR H H 1 8.35 . . . . . . . . . . . 6078 1 3 . 1 1 3 3 THR HA H 1 4.3 . . . . . . . . . . . 6078 1 4 . 1 1 3 3 THR C C 13 174.37 . . . . . . . . . . . 6078 1 5 . 1 1 3 3 THR CA C 13 61.72 . . . . . . . . . . . 6078 1 6 . 1 1 3 3 THR N N 15 114.61 . . . . . . . . . . . 6078 1 7 . 1 1 4 4 ASP H H 1 8.40 . . . . . . . . . . . 6078 1 8 . 1 1 4 4 ASP HA H 1 4.58 . . . . . . . . . . . 6078 1 9 . 1 1 4 4 ASP CA C 13 54.66 . . . . . . . . . . . 6078 1 10 . 1 1 4 4 ASP N N 15 123.63 . . . . . . . . . . . 6078 1 11 . 1 1 7 7 LYS H H 1 8.29 . . . . . . . . . . . 6078 1 12 . 1 1 7 7 LYS HA H 1 4.30 . . . . . . . . . . . 6078 1 13 . 1 1 7 7 LYS C C 13 176.34 . . . . . . . . . . . 6078 1 14 . 1 1 7 7 LYS CA C 13 56.39 . . . . . . . . . . . 6078 1 15 . 1 1 7 7 LYS N N 15 122.63 . . . . . . . . . . . 6078 1 16 . 1 1 8 8 VAL H H 1 8.20 . . . . . . . . . . . 6078 1 17 . 1 1 8 8 VAL HA H 1 4.14 . . . . . . . . . . . 6078 1 18 . 1 1 8 8 VAL C C 13 176.34 . . . . . . . . . . . 6078 1 19 . 1 1 8 8 VAL CA C 13 62.62 . . . . . . . . . . . 6078 1 20 . 1 1 8 8 VAL N N 15 121.62 . . . . . . . . . . . 6078 1 21 . 1 1 9 9 SER H H 1 8.37 . . . . . . . . . . . 6078 1 22 . 1 1 9 9 SER HA H 1 4.44 . . . . . . . . . . . 6078 1 23 . 1 1 9 9 SER C C 13 174.59 . . . . . . . . . . . 6078 1 24 . 1 1 9 9 SER CA C 13 58.39 . . . . . . . . . . . 6078 1 25 . 1 1 9 9 SER N N 15 119.00 . . . . . . . . . . . 6078 1 26 . 1 1 10 10 GLU H H 1 8.42 . . . . . . . . . . . 6078 1 27 . 1 1 10 10 GLU HA H 1 4.27 . . . . . . . . . . . 6078 1 28 . 1 1 10 10 GLU C C 13 176.41 . . . . . . . . . . . 6078 1 29 . 1 1 10 10 GLU CA C 13 56.82 . . . . . . . . . . . 6078 1 30 . 1 1 10 10 GLU N N 15 123.42 . . . . . . . . . . . 6078 1 31 . 1 1 11 11 ILE H H 1 8.07 . . . . . . . . . . . 6078 1 32 . 1 1 11 11 ILE HA H 1 4.08 . . . . . . . . . . . 6078 1 33 . 1 1 11 11 ILE C C 13 176.19 . . . . . . . . . . . 6078 1 34 . 1 1 11 11 ILE CA C 13 61.48 . . . . . . . . . . . 6078 1 35 . 1 1 11 11 ILE N N 15 121.11 . . . . . . . . . . . 6078 1 36 . 1 1 12 12 PHE H H 1 8.28 . . . . . . . . . . . 6078 1 37 . 1 1 12 12 PHE HA H 1 4.62 . . . . . . . . . . . 6078 1 38 . 1 1 12 12 PHE C C 13 175.75 . . . . . . . . . . . 6078 1 39 . 1 1 12 12 PHE CA C 13 57.88 . . . . . . . . . . . 6078 1 40 . 1 1 12 12 PHE N N 15 124.22 . . . . . . . . . . . 6078 1 41 . 1 1 13 13 GLN H H 1 8.29 . . . . . . . . . . . 6078 1 42 . 1 1 13 13 GLN HA H 1 4.30 . . . . . . . . . . . 6078 1 43 . 1 1 13 13 GLN C C 13 175.74 . . . . . . . . . . . 6078 1 44 . 1 1 13 13 GLN CA C 13 55.72 . . . . . . . . . . . 6078 1 45 . 1 1 13 13 GLN N N 15 122.42 . . . . . . . . . . . 6078 1 46 . 1 1 14 14 SER H H 1 8.37 . . . . . . . . . . . 6078 1 47 . 1 1 14 14 SER HA H 1 4.38 . . . . . . . . . . . 6078 1 48 . 1 1 14 14 SER C C 13 174.83 . . . . . . . . . . . 6078 1 49 . 1 1 14 14 SER CA C 13 58.35 . . . . . . . . . . . 6078 1 50 . 1 1 14 14 SER N N 15 117.28 . . . . . . . . . . . 6078 1 51 . 1 1 15 15 SER H H 1 8.41 . . . . . . . . . . . 6078 1 52 . 1 1 15 15 SER HA H 1 4.44 . . . . . . . . . . . 6078 1 53 . 1 1 15 15 SER C C 13 175.95 . . . . . . . . . . . 6078 1 54 . 1 1 15 15 SER CA C 13 58.59 . . . . . . . . . . . 6078 1 55 . 1 1 15 15 SER N N 15 117.80 . . . . . . . . . . . 6078 1 56 . 1 1 16 16 LYS H H 1 8.33 . . . . . . . . . . . 6078 1 57 . 1 1 16 16 LYS HA H 1 4.27 . . . . . . . . . . . 6078 1 58 . 1 1 16 16 LYS C C 13 176.73 . . . . . . . . . . . 6078 1 59 . 1 1 16 16 LYS CA C 13 56.69 . . . . . . . . . . . 6078 1 60 . 1 1 16 16 LYS N N 15 123.02 . . . . . . . . . . . 6078 1 61 . 1 1 17 17 GLU H H 1 8.55 . . . . . . . . . . . 6078 1 62 . 1 1 17 17 GLU HA H 1 4.24 . . . . . . . . . . . 6078 1 63 . 1 1 17 17 GLU C C 13 176.68 . . . . . . . . . . . 6078 1 64 . 1 1 17 17 GLU CA C 13 56.78 . . . . . . . . . . . 6078 1 65 . 1 1 17 17 GLU N N 15 122.29 . . . . . . . . . . . 6078 1 66 . 1 1 18 18 LYS H H 1 8.23 . . . . . . . . . . . 6078 1 67 . 1 1 18 18 LYS HA H 1 4.23 . . . . . . . . . . . 6078 1 68 . 1 1 18 18 LYS C C 13 176.65 . . . . . . . . . . . 6078 1 69 . 1 1 18 18 LYS CA C 13 56.49 . . . . . . . . . . . 6078 1 70 . 1 1 18 18 LYS N N 15 122.02 . . . . . . . . . . . 6078 1 71 . 1 1 19 19 LEU H H 1 8.22 . . . . . . . . . . . 6078 1 72 . 1 1 19 19 LEU HA H 1 4.37 . . . . . . . . . . . 6078 1 73 . 1 1 19 19 LEU C C 13 177.50 . . . . . . . . . . . 6078 1 74 . 1 1 19 19 LEU CA C 13 55.13 . . . . . . . . . . . 6078 1 75 . 1 1 19 19 LEU N N 15 123.02 . . . . . . . . . . . 6078 1 76 . 1 1 20 20 GLN H H 1 8.38 . . . . . . . . . . . 6078 1 77 . 1 1 20 20 GLN HA H 1 4.30 . . . . . . . . . . . 6078 1 78 . 1 1 20 20 GLN C C 13 176.54 . . . . . . . . . . . 6078 1 79 . 1 1 20 20 GLN CA C 13 55.88 . . . . . . . . . . . 6078 1 80 . 1 1 20 20 GLN N N 15 120.75 . . . . . . . . . . . 6078 1 81 . 1 1 21 21 GLY H H 1 8.29 . . . . . . . . . . . 6078 1 82 . 1 1 21 21 GLY HA2 H 1 3.96 . . . . . . . . . . . 6078 1 83 . 1 1 21 21 GLY C C 13 173.93 . . . . . . . . . . . 6078 1 84 . 1 1 21 21 GLY CA C 13 45.19 . . . . . . . . . . . 6078 1 85 . 1 1 21 21 GLY N N 15 109.89 . . . . . . . . . . . 6078 1 86 . 1 1 22 22 ASP H H 1 8.29 . . . . . . . . . . . 6078 1 87 . 1 1 22 22 ASP HA H 1 4.58 . . . . . . . . . . . 6078 1 88 . 1 1 22 22 ASP C C 13 176.23 . . . . . . . . . . . 6078 1 89 . 1 1 22 22 ASP CA C 13 54.45 . . . . . . . . . . . 6078 1 90 . 1 1 22 22 ASP N N 15 120.81 . . . . . . . . . . . 6078 1 91 . 1 1 23 23 ALA H H 1 8.28 . . . . . . . . . . . 6078 1 92 . 1 1 23 23 ALA HA H 1 4.27 . . . . . . . . . . . 6078 1 93 . 1 1 23 23 ALA C C 13 177.88 . . . . . . . . . . . 6078 1 94 . 1 1 23 23 ALA CA C 13 52.70 . . . . . . . . . . . 6078 1 95 . 1 1 23 23 ALA N N 15 124.45 . . . . . . . . . . . 6078 1 96 . 1 1 24 24 LYS H H 1 8.27 . . . . . . . . . . . 6078 1 97 . 1 1 24 24 LYS HA H 1 4.26 . . . . . . . . . . . 6078 1 98 . 1 1 24 24 LYS C C 13 176.64 . . . . . . . . . . . 6078 1 99 . 1 1 24 24 LYS CA C 13 56.46 . . . . . . . . . . . 6078 1 100 . 1 1 24 24 LYS N N 15 120.40 . . . . . . . . . . . 6078 1 101 . 1 1 25 25 VAL H H 1 8.08 . . . . . . . . . . . 6078 1 102 . 1 1 25 25 VAL HA H 1 4.08 . . . . . . . . . . . 6078 1 103 . 1 1 25 25 VAL C C 13 176.43 . . . . . . . . . . . 6078 1 104 . 1 1 25 25 VAL CA C 13 62.62 . . . . . . . . . . . 6078 1 105 . 1 1 25 25 VAL N N 15 121.62 . . . . . . . . . . . 6078 1 106 . 1 1 26 26 VAL H H 1 8.26 . . . . . . . . . . . 6078 1 107 . 1 1 26 26 VAL HA H 1 4.13 . . . . . . . . . . . 6078 1 108 . 1 1 26 26 VAL C C 13 176.34 . . . . . . . . . . . 6078 1 109 . 1 1 26 26 VAL CA C 13 62.45 . . . . . . . . . . . 6078 1 110 . 1 1 26 26 VAL N N 15 124.22 . . . . . . . . . . . 6078 1 111 . 1 1 27 27 SER H H 1 8.37 . . . . . . . . . . . 6078 1 112 . 1 1 27 27 SER HA H 1 4.44 . . . . . . . . . . . 6078 1 113 . 1 1 27 27 SER C C 13 174.83 . . . . . . . . . . . 6078 1 114 . 1 1 27 27 SER CA C 13 58.33 . . . . . . . . . . . 6078 1 115 . 1 1 27 27 SER N N 15 119.00 . . . . . . . . . . . 6078 1 116 . 1 1 28 28 ASP H H 1 8.48 . . . . . . . . . . . 6078 1 117 . 1 1 28 28 ASP HA H 1 4.56 . . . . . . . . . . . 6078 1 118 . 1 1 28 28 ASP C C 13 174.05 . . . . . . . . . . . 6078 1 119 . 1 1 28 28 ASP CA C 13 54.92 . . . . . . . . . . . 6078 1 120 . 1 1 28 28 ASP N N 15 123.04 . . . . . . . . . . . 6078 1 121 . 1 1 29 29 ALA H H 1 8.17 . . . . . . . . . . . 6078 1 122 . 1 1 29 29 ALA HA H 1 4.13 . . . . . . . . . . . 6078 1 123 . 1 1 29 29 ALA C C 13 178.29 . . . . . . . . . . . 6078 1 124 . 1 1 29 29 ALA CA C 13 53.43 . . . . . . . . . . . 6078 1 125 . 1 1 29 29 ALA N N 15 123.62 . . . . . . . . . . . 6078 1 126 . 1 1 30 30 PHE H H 1 8.07 . . . . . . . . . . . 6078 1 127 . 1 1 30 30 PHE HA H 1 4.49 . . . . . . . . . . . 6078 1 128 . 1 1 30 30 PHE C C 13 176.31 . . . . . . . . . . . 6078 1 129 . 1 1 30 30 PHE CA C 13 58.26 . . . . . . . . . . . 6078 1 130 . 1 1 30 30 PHE N N 15 118.20 . . . . . . . . . . . 6078 1 131 . 1 1 31 31 LYS H H 1 7.96 . . . . . . . . . . . 6078 1 132 . 1 1 31 31 LYS HA H 1 4.21 . . . . . . . . . . . 6078 1 133 . 1 1 31 31 LYS C C 13 176.65 . . . . . . . . . . . 6078 1 134 . 1 1 31 31 LYS CA C 13 56.90 . . . . . . . . . . . 6078 1 135 . 1 1 31 31 LYS N N 15 122.01 . . . . . . . . . . . 6078 1 136 . 1 1 32 32 LYS H H 1 8.17 . . . . . . . . . . . 6078 1 137 . 1 1 32 32 LYS HA H 1 4.23 . . . . . . . . . . . 6078 1 138 . 1 1 32 32 LYS C C 13 176.89 . . . . . . . . . . . 6078 1 139 . 1 1 32 32 LYS CA C 13 56.58 . . . . . . . . . . . 6078 1 140 . 1 1 32 32 LYS N N 15 122.03 . . . . . . . . . . . 6078 1 141 . 1 1 33 33 MET H H 1 8.27 . . . . . . . . . . . 6078 1 142 . 1 1 33 33 MET HA H 1 4.44 . . . . . . . . . . . 6078 1 143 . 1 1 33 33 MET C C 13 176.22 . . . . . . . . . . . 6078 1 144 . 1 1 33 33 MET CA C 13 55.51 . . . . . . . . . . . 6078 1 145 . 1 1 33 33 MET N N 15 121.53 . . . . . . . . . . . 6078 1 146 . 1 1 34 34 ALA H H 1 8.33 . . . . . . . . . . . 6078 1 147 . 1 1 34 34 ALA HA H 1 4.31 . . . . . . . . . . . 6078 1 148 . 1 1 34 34 ALA C C 13 177.88 . . . . . . . . . . . 6078 1 149 . 1 1 34 34 ALA CA C 13 52.58 . . . . . . . . . . . 6078 1 150 . 1 1 34 34 ALA N N 15 125.25 . . . . . . . . . . . 6078 1 151 . 1 1 35 35 SER H H 1 8.27 . . . . . . . . . . . 6078 1 152 . 1 1 35 35 SER HA H 1 4.45 . . . . . . . . . . . 6078 1 153 . 1 1 35 35 SER C C 13 174.73 . . . . . . . . . . . 6078 1 154 . 1 1 35 35 SER CA C 13 58.33 . . . . . . . . . . . 6078 1 155 . 1 1 35 35 SER N N 15 114.71 . . . . . . . . . . . 6078 1 156 . 1 1 36 36 GLN H H 1 8.41 . . . . . . . . . . . 6078 1 157 . 1 1 36 36 GLN HA H 1 4.41 . . . . . . . . . . . 6078 1 158 . 1 1 36 36 GLN C C 13 175.76 . . . . . . . . . . . 6078 1 159 . 1 1 36 36 GLN CA C 13 55.83 . . . . . . . . . . . 6078 1 160 . 1 1 36 36 GLN N N 15 122.02 . . . . . . . . . . . 6078 1 161 . 1 1 37 37 ASP H H 1 8.37 . . . . . . . . . . . 6078 1 162 . 1 1 37 37 ASP HA H 1 4.60 . . . . . . . . . . . 6078 1 163 . 1 1 37 37 ASP C C 13 176.53 . . . . . . . . . . . 6078 1 164 . 1 1 37 37 ASP CA C 13 54.31 . . . . . . . . . . . 6078 1 165 . 1 1 37 37 ASP N N 15 121.62 . . . . . . . . . . . 6078 1 166 . 1 1 38 38 LYS H H 1 8.35 . . . . . . . . . . . 6078 1 167 . 1 1 38 38 LYS HA H 1 4.29 . . . . . . . . . . . 6078 1 168 . 1 1 38 38 LYS C C 13 176.35 . . . . . . . . . . . 6078 1 169 . 1 1 38 38 LYS CA C 13 56.76 . . . . . . . . . . . 6078 1 170 . 1 1 38 38 LYS N N 15 121.21 . . . . . . . . . . . 6078 1 171 . 1 1 39 39 ASP H H 1 8.36 . . . . . . . . . . . 6078 1 172 . 1 1 39 39 ASP HA H 1 4.36 . . . . . . . . . . . 6078 1 173 . 1 1 39 39 ASP C C 13 176.73 . . . . . . . . . . . 6078 1 174 . 1 1 39 39 ASP CA C 13 54.49 . . . . . . . . . . . 6078 1 175 . 1 1 39 39 ASP N N 15 120.61 . . . . . . . . . . . 6078 1 176 . 1 1 40 40 GLY H H 1 8.31 . . . . . . . . . . . 6078 1 177 . 1 1 40 40 GLY HA2 H 1 3.92 . . . . . . . . . . . 6078 1 178 . 1 1 40 40 GLY C C 13 174.24 . . . . . . . . . . . 6078 1 179 . 1 1 40 40 GLY CA C 13 45.50 . . . . . . . . . . . 6078 1 180 . 1 1 40 40 GLY N N 15 109.26 . . . . . . . . . . . 6078 1 181 . 1 1 41 41 LYS H H 1 8.20 . . . . . . . . . . . 6078 1 182 . 1 1 41 41 LYS HA H 1 4.42 . . . . . . . . . . . 6078 1 183 . 1 1 41 41 LYS C C 13 177.00 . . . . . . . . . . . 6078 1 184 . 1 1 41 41 LYS CA C 13 56.13 . . . . . . . . . . . 6078 1 185 . 1 1 41 41 LYS N N 15 121.01 . . . . . . . . . . . 6078 1 186 . 1 1 42 42 THR H H 1 8.36 . . . . . . . . . . . 6078 1 187 . 1 1 42 42 THR HA H 1 4.49 . . . . . . . . . . . 6078 1 188 . 1 1 42 42 THR C C 13 174.82 . . . . . . . . . . . 6078 1 189 . 1 1 42 42 THR CA C 13 61.70 . . . . . . . . . . . 6078 1 190 . 1 1 42 42 THR N N 15 115.77 . . . . . . . . . . . 6078 1 191 . 1 1 43 43 THR H H 1 8.29 . . . . . . . . . . . 6078 1 192 . 1 1 43 43 THR HA H 1 4.40 . . . . . . . . . . . 6078 1 193 . 1 1 43 43 THR C C 13 174.32 . . . . . . . . . . . 6078 1 194 . 1 1 43 43 THR CA C 13 61.58 . . . . . . . . . . . 6078 1 195 . 1 1 43 43 THR N N 15 116.21 . . . . . . . . . . . 6078 1 196 . 1 1 44 44 ASP H H 1 8.42 . . . . . . . . . . . 6078 1 197 . 1 1 44 44 ASP HA H 1 4.58 . . . . . . . . . . . 6078 1 198 . 1 1 44 44 ASP C C 13 176.21 . . . . . . . . . . . 6078 1 199 . 1 1 44 44 ASP CA C 13 54.18 . . . . . . . . . . . 6078 1 200 . 1 1 44 44 ASP N N 15 123.03 . . . . . . . . . . . 6078 1 201 . 1 1 45 45 ALA H H 1 8.23 . . . . . . . . . . . 6078 1 202 . 1 1 45 45 ALA HA H 1 4.29 . . . . . . . . . . . 6078 1 203 . 1 1 45 45 ALA C C 13 177.68 . . . . . . . . . . . 6078 1 204 . 1 1 45 45 ALA CA C 13 52.80 . . . . . . . . . . . 6078 1 205 . 1 1 45 45 ALA N N 15 124.27 . . . . . . . . . . . 6078 1 206 . 1 1 46 46 ASP H H 1 8.32 . . . . . . . . . . . 6078 1 207 . 1 1 46 46 ASP HA H 1 4.59 . . . . . . . . . . . 6078 1 208 . 1 1 46 46 ASP C C 13 176.53 . . . . . . . . . . . 6078 1 209 . 1 1 46 46 ASP CA C 13 54.46 . . . . . . . . . . . 6078 1 210 . 1 1 46 46 ASP N N 15 119.61 . . . . . . . . . . . 6078 1 211 . 1 1 47 47 GLU H H 1 8.43 . . . . . . . . . . . 6078 1 212 . 1 1 47 47 GLU HA H 1 4.25 . . . . . . . . . . . 6078 1 213 . 1 1 47 47 GLU C C 13 177.26 . . . . . . . . . . . 6078 1 214 . 1 1 47 47 GLU CA C 13 57.04 . . . . . . . . . . . 6078 1 215 . 1 1 47 47 GLU N N 15 120.33 . . . . . . . . . . . 6078 1 216 . 1 1 48 48 SER H H 1 8.38 . . . . . . . . . . . 6078 1 217 . 1 1 48 48 SER HA H 1 4.23 . . . . . . . . . . . 6078 1 218 . 1 1 48 48 SER C C 13 175.29 . . . . . . . . . . . 6078 1 219 . 1 1 48 48 SER CA C 13 59.78 . . . . . . . . . . . 6078 1 220 . 1 1 48 48 SER N N 15 116.26 . . . . . . . . . . . 6078 1 221 . 1 1 49 49 GLU H H 1 8.26 . . . . . . . . . . . 6078 1 222 . 1 1 49 49 GLU HA H 1 4.23 . . . . . . . . . . . 6078 1 223 . 1 1 49 49 GLU C C 13 176.68 . . . . . . . . . . . 6078 1 224 . 1 1 49 49 GLU CA C 13 56.77 . . . . . . . . . . . 6078 1 225 . 1 1 49 49 GLU N N 15 122.00 . . . . . . . . . . . 6078 1 226 . 1 1 50 50 LYS H H 1 8.03 . . . . . . . . . . . 6078 1 227 . 1 1 50 50 LYS HA H 1 4.16 . . . . . . . . . . . 6078 1 228 . 1 1 50 50 LYS CA C 13 56.91 . . . . . . . . . . . 6078 1 229 . 1 1 50 50 LYS N N 15 120.67 . . . . . . . . . . . 6078 1 230 . 1 1 56 56 GLN C C 13 176.46 . . . . . . . . . . . 6078 1 231 . 1 1 57 57 TYR H H 1 8.12 . . . . . . . . . . . 6078 1 232 . 1 1 57 57 TYR HA H 1 4.41 . . . . . . . . . . . 6078 1 233 . 1 1 57 57 TYR C C 13 176.15 . . . . . . . . . . . 6078 1 234 . 1 1 57 57 TYR CA C 13 58.52 . . . . . . . . . . . 6078 1 235 . 1 1 57 57 TYR N N 15 120.21 . . . . . . . . . . . 6078 1 236 . 1 1 58 58 ASN H H 1 8.24 . . . . . . . . . . . 6078 1 237 . 1 1 58 58 ASN HA H 1 4.54 . . . . . . . . . . . 6078 1 238 . 1 1 58 58 ASN C C 13 175.79 . . . . . . . . . . . 6078 1 239 . 1 1 58 58 ASN CA C 13 53.58 . . . . . . . . . . . 6078 1 240 . 1 1 58 58 ASN N N 15 119.38 . . . . . . . . . . . 6078 1 241 . 1 1 59 59 LYS H H 1 8.09 . . . . . . . . . . . 6078 1 242 . 1 1 59 59 LYS HA H 1 4.21 . . . . . . . . . . . 6078 1 243 . 1 1 59 59 LYS C C 13 177.06 . . . . . . . . . . . 6078 1 244 . 1 1 59 59 LYS CA C 13 56.77 . . . . . . . . . . . 6078 1 245 . 1 1 59 59 LYS N N 15 121.00 . . . . . . . . . . . 6078 1 246 . 1 1 60 60 LEU H H 1 7.99 . . . . . . . . . . . 6078 1 247 . 1 1 60 60 LEU HA H 1 4.27 . . . . . . . . . . . 6078 1 248 . 1 1 60 60 LEU C C 13 177.70 . . . . . . . . . . . 6078 1 249 . 1 1 60 60 LEU CA C 13 55.35 . . . . . . . . . . . 6078 1 250 . 1 1 60 60 LEU N N 15 121.01 . . . . . . . . . . . 6078 1 251 . 1 1 61 61 LYS H H 1 8.07 . . . . . . . . . . . 6078 1 252 . 1 1 61 61 LYS HA H 1 4.18 . . . . . . . . . . . 6078 1 253 . 1 1 61 61 LYS C C 13 176.73 . . . . . . . . . . . 6078 1 254 . 1 1 61 61 LYS CA C 13 56.55 . . . . . . . . . . . 6078 1 255 . 1 1 61 61 LYS N N 15 121.01 . . . . . . . . . . . 6078 1 256 . 1 1 62 62 GLY H H 1 8.29 . . . . . . . . . . . 6078 1 257 . 1 1 62 62 GLY HA2 H 1 3.94 . . . . . . . . . . . 6078 1 258 . 1 1 62 62 GLY C C 13 174.05 . . . . . . . . . . . 6078 1 259 . 1 1 62 62 GLY CA C 13 45.25 . . . . . . . . . . . 6078 1 260 . 1 1 62 62 GLY N N 15 109.34 . . . . . . . . . . . 6078 1 261 . 1 1 63 63 ALA H H 1 8.18 . . . . . . . . . . . 6078 1 262 . 1 1 63 63 ALA HA H 1 4.23 . . . . . . . . . . . 6078 1 263 . 1 1 63 63 ALA C C 13 178.37 . . . . . . . . . . . 6078 1 264 . 1 1 63 63 ALA CA C 13 52.61 . . . . . . . . . . . 6078 1 265 . 1 1 63 63 ALA N N 15 123.62 . . . . . . . . . . . 6078 1 266 . 1 1 64 64 GLY H H 1 8.43 . . . . . . . . . . . 6078 1 267 . 1 1 64 64 GLY HA2 H 1 3.88 . . . . . . . . . . . 6078 1 268 . 1 1 64 64 GLY C C 13 174.10 . . . . . . . . . . . 6078 1 269 . 1 1 64 64 GLY CA C 13 45.34 . . . . . . . . . . . 6078 1 270 . 1 1 64 64 GLY N N 15 107.81 . . . . . . . . . . . 6078 1 271 . 1 1 65 65 HIS H H 1 8.23 . . . . . . . . . . . 6078 1 272 . 1 1 65 65 HIS HA H 1 4.55 . . . . . . . . . . . 6078 1 273 . 1 1 65 65 HIS CA C 13 118.60 . . . . . . . . . . . 6078 1 stop_ save_