data_27698 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27698 _Entry.Title ; p15CCSS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-21 _Entry.Accession_date 2018-11-21 _Entry.Last_release_date 2018-11-21 _Entry.Original_release_date 2018-11-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'P15 mutant K15C, K24C, C54S, and C99S' _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.ORCID _Entry_author.Entry_ID 1 Francisco Blanco . J. . . 27698 2 Alain 'Ibanez de Opakua' . . . . 27698 3 Amaia Gonzalez-magana . . . . 27698 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27698 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 27698 '15N chemical shifts' 99 27698 '1H chemical shifts' 99 27698 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 . . 2019-10-25 2018-11-21 update BMRB 'update entry citation' 27698 1 . . 2019-09-24 2018-11-21 original author 'original release' 27698 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27696 'This is the aNMR assignment of the doubly ubiquitinated p15CCSS' 27698 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27698 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31479228 _Citation.Full_citation . _Citation.Title ; Double Monoubiquitination Modifies the Molecular Recognition Properties of p15PAF Promoting Binding to the Reader Module of Dnmt1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 14 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 2315 _Citation.Page_last 2326 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Amaia Gonzalez-Magana A. . . . 27698 1 2 'Alain Ibanez' 'de Opakua' A. I. . . 27698 1 3 Nekane Merino N. . . . 27698 1 4 Hugo Monteiro H. . . . 27698 1 5 Tammo Diercks T. . . . 27698 1 6 Javier Murciano-Calles J. . . . 27698 1 7 Irene Luque I. . . . 27698 1 8 Pau Bernado P. . . . 27698 1 9 Tiago Cordeiro T. N. . . 27698 1 10 'Alfredo De' Biasio A. . . . 27698 1 11 Francisco Blanco F. J. . . 27698 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 27698 1 PCNA 27698 1 disordered 27698 1 p15 27698 1 ubiquitination 27698 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27698 _Assembly.ID 1 _Assembly.Name p15CSS _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 . _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 p15CSS 1 $p15CSS A . yes 'intrinsically disordered' no no . . . 27698 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 27696 . . 'solution NMR' . 'doubly monoubiquitinated form' . 27698 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p15CSS _Entity.Sf_category entity _Entity.Sf_framecode p15CSS _Entity.Entry_ID 27698 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name p15CSS _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 ; VRTKADSVPGTYRCVVAARA PRCVLGSSTSATNSTSVSSR KAENKYAGGNPVSVRPTPKW QKGIGEFFRLSPKDSEKENQ IPEEAGSSGLGKAKRKASPL QPDHTNDEKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 2,V _Entity.Polymer_author_seq_details 'The protein lacks the initial methionine and thus it starts with Val2.' _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'K15C, K24C, C54S, and C99S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 2 VAL . 27698 1 2 3 ARG . 27698 1 3 4 THR . 27698 1 4 5 LYS . 27698 1 5 6 ALA . 27698 1 6 7 ASP . 27698 1 7 8 SER . 27698 1 8 9 VAL . 27698 1 9 10 PRO . 27698 1 10 11 GLY . 27698 1 11 12 THR . 27698 1 12 13 TYR . 27698 1 13 14 ARG . 27698 1 14 15 CYS . 27698 1 15 16 VAL . 27698 1 16 17 VAL . 27698 1 17 18 ALA . 27698 1 18 19 ALA . 27698 1 19 20 ARG . 27698 1 20 21 ALA . 27698 1 21 22 PRO . 27698 1 22 23 ARG . 27698 1 23 24 CYS . 27698 1 24 25 VAL . 27698 1 25 26 LEU . 27698 1 26 27 GLY . 27698 1 27 28 SER . 27698 1 28 29 SER . 27698 1 29 30 THR . 27698 1 30 31 SER . 27698 1 31 32 ALA . 27698 1 32 33 THR . 27698 1 33 34 ASN . 27698 1 34 35 SER . 27698 1 35 36 THR . 27698 1 36 37 SER . 27698 1 37 38 VAL . 27698 1 38 39 SER . 27698 1 39 40 SER . 27698 1 40 41 ARG . 27698 1 41 42 LYS . 27698 1 42 43 ALA . 27698 1 43 44 GLU . 27698 1 44 45 ASN . 27698 1 45 46 LYS . 27698 1 46 47 TYR . 27698 1 47 48 ALA . 27698 1 48 49 GLY . 27698 1 49 50 GLY . 27698 1 50 51 ASN . 27698 1 51 52 PRO . 27698 1 52 53 VAL . 27698 1 53 54 SER . 27698 1 54 55 VAL . 27698 1 55 56 ARG . 27698 1 56 57 PRO . 27698 1 57 58 THR . 27698 1 58 59 PRO . 27698 1 59 60 LYS . 27698 1 60 61 TRP . 27698 1 61 62 GLN . 27698 1 62 63 LYS . 27698 1 63 64 GLY . 27698 1 64 65 ILE . 27698 1 65 66 GLY . 27698 1 66 67 GLU . 27698 1 67 68 PHE . 27698 1 68 69 PHE . 27698 1 69 70 ARG . 27698 1 70 71 LEU . 27698 1 71 72 SER . 27698 1 72 73 PRO . 27698 1 73 74 LYS . 27698 1 74 75 ASP . 27698 1 75 76 SER . 27698 1 76 77 GLU . 27698 1 77 78 LYS . 27698 1 78 79 GLU . 27698 1 79 80 ASN . 27698 1 80 81 GLN . 27698 1 81 82 ILE . 27698 1 82 83 PRO . 27698 1 83 84 GLU . 27698 1 84 85 GLU . 27698 1 85 86 ALA . 27698 1 86 87 GLY . 27698 1 87 88 SER . 27698 1 88 89 SER . 27698 1 89 90 GLY . 27698 1 90 91 LEU . 27698 1 91 92 GLY . 27698 1 92 93 LYS . 27698 1 93 94 ALA . 27698 1 94 95 LYS . 27698 1 95 96 ARG . 27698 1 96 97 LYS . 27698 1 97 98 ALA . 27698 1 98 99 SER . 27698 1 99 100 PRO . 27698 1 100 101 LEU . 27698 1 101 102 GLN . 27698 1 102 103 PRO . 27698 1 103 104 ASP . 27698 1 104 105 HIS . 27698 1 105 106 THR . 27698 1 106 107 ASN . 27698 1 107 108 ASP . 27698 1 108 109 GLU . 27698 1 109 110 LYS . 27698 1 110 111 GLU . 27698 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 . VAL 1 1 27698 1 . ARG 2 2 27698 1 . THR 3 3 27698 1 . LYS 4 4 27698 1 . ALA 5 5 27698 1 . ASP 6 6 27698 1 . SER 7 7 27698 1 . VAL 8 8 27698 1 . PRO 9 9 27698 1 . GLY 10 10 27698 1 . THR 11 11 27698 1 . TYR 12 12 27698 1 . ARG 13 13 27698 1 . CYS 14 14 27698 1 . VAL 15 15 27698 1 . VAL 16 16 27698 1 . ALA 17 17 27698 1 . ALA 18 18 27698 1 . ARG 19 19 27698 1 . ALA 20 20 27698 1 . PRO 21 21 27698 1 . ARG 22 22 27698 1 . CYS 23 23 27698 1 . VAL 24 24 27698 1 . LEU 25 25 27698 1 . GLY 26 26 27698 1 . SER 27 27 27698 1 . SER 28 28 27698 1 . THR 29 29 27698 1 . SER 30 30 27698 1 . ALA 31 31 27698 1 . THR 32 32 27698 1 . ASN 33 33 27698 1 . SER 34 34 27698 1 . THR 35 35 27698 1 . SER 36 36 27698 1 . VAL 37 37 27698 1 . SER 38 38 27698 1 . SER 39 39 27698 1 . ARG 40 40 27698 1 . LYS 41 41 27698 1 . ALA 42 42 27698 1 . GLU 43 43 27698 1 . ASN 44 44 27698 1 . LYS 45 45 27698 1 . TYR 46 46 27698 1 . ALA 47 47 27698 1 . GLY 48 48 27698 1 . GLY 49 49 27698 1 . ASN 50 50 27698 1 . PRO 51 51 27698 1 . VAL 52 52 27698 1 . SER 53 53 27698 1 . VAL 54 54 27698 1 . ARG 55 55 27698 1 . PRO 56 56 27698 1 . THR 57 57 27698 1 . PRO 58 58 27698 1 . LYS 59 59 27698 1 . TRP 60 60 27698 1 . GLN 61 61 27698 1 . LYS 62 62 27698 1 . GLY 63 63 27698 1 . ILE 64 64 27698 1 . GLY 65 65 27698 1 . GLU 66 66 27698 1 . PHE 67 67 27698 1 . PHE 68 68 27698 1 . ARG 69 69 27698 1 . LEU 70 70 27698 1 . SER 71 71 27698 1 . PRO 72 72 27698 1 . LYS 73 73 27698 1 . ASP 74 74 27698 1 . SER 75 75 27698 1 . GLU 76 76 27698 1 . LYS 77 77 27698 1 . GLU 78 78 27698 1 . ASN 79 79 27698 1 . GLN 80 80 27698 1 . ILE 81 81 27698 1 . PRO 82 82 27698 1 . GLU 83 83 27698 1 . GLU 84 84 27698 1 . ALA 85 85 27698 1 . GLY 86 86 27698 1 . SER 87 87 27698 1 . SER 88 88 27698 1 . GLY 89 89 27698 1 . LEU 90 90 27698 1 . GLY 91 91 27698 1 . LYS 92 92 27698 1 . ALA 93 93 27698 1 . LYS 94 94 27698 1 . ARG 95 95 27698 1 . LYS 96 96 27698 1 . ALA 97 97 27698 1 . SER 98 98 27698 1 . PRO 99 99 27698 1 . LEU 100 100 27698 1 . GLN 101 101 27698 1 . PRO 102 102 27698 1 . ASP 103 103 27698 1 . HIS 104 104 27698 1 . THR 105 105 27698 1 . ASN 106 106 27698 1 . ASP 107 107 27698 1 . GLU 108 108 27698 1 . LYS 109 109 27698 1 . GLU 110 110 27698 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 27698 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $p15CSS . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27698 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 27698 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $p15CSS . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET11d . . . 27698 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27698 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 p15CSS '[U-100% 13C; U-100% 15N]' . . 1 $p15CSS . . 50 . . uM . . . . 27698 1 2 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 27698 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27698 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 27698 1 5 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 27698 1 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27698 1 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 27698 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.15 . M 27698 1 pH 6.2 . pH 27698 1 pressure 1 . atm 27698 1 temperature 298 . K 27698 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27698 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27698 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27698 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 27698 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27698 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 800 'with TCI cryoprobe' . . 27698 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 27698 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27698 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27698 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27698 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27698 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27698 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 27698 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27698 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27698 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27698 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 27698 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 27698 1 2 '3D HNCO' . . . 27698 1 3 '3D HNCA' . . . 27698 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.Ambiguity_set_ID _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 ARG C C 13 176.207 0.05 . 1 . . . . . 3 ARG C . 27698 1 2 . 1 1 2 2 ARG CA C 13 56.284 0.1 . 1 . . . . . 3 ARG CA . 27698 1 3 . 1 1 3 3 THR H H 1 8.440 0.01 . 1 . . . . . 4 THR H . 27698 1 4 . 1 1 3 3 THR C C 13 174.524 0.05 . 1 . . . . . 4 THR C . 27698 1 5 . 1 1 3 3 THR CA C 13 61.684 0.1 . 1 . . . . . 4 THR CA . 27698 1 6 . 1 1 3 3 THR N N 15 117.090 0.05 . 1 . . . . . 4 THR N . 27698 1 7 . 1 1 4 4 LYS H H 1 8.435 0.01 . 1 . . . . . 5 LYS H . 27698 1 8 . 1 1 4 4 LYS C C 13 176.449 0.05 . 1 . . . . . 5 LYS C . 27698 1 9 . 1 1 4 4 LYS CA C 13 56.636 0.1 . 1 . . . . . 5 LYS CA . 27698 1 10 . 1 1 4 4 LYS N N 15 123.910 0.05 . 1 . . . . . 5 LYS N . 27698 1 11 . 1 1 5 5 ALA H H 1 8.367 0.01 . 1 . . . . . 6 ALA H . 27698 1 12 . 1 1 5 5 ALA C C 13 177.532 0.05 . 1 . . . . . 6 ALA C . 27698 1 13 . 1 1 5 5 ALA CA C 13 52.710 0.1 . 1 . . . . . 6 ALA CA . 27698 1 14 . 1 1 5 5 ALA N N 15 125.419 0.05 . 1 . . . . . 6 ALA N . 27698 1 15 . 1 1 6 6 ASP H H 1 8.222 0.01 . 1 . . . . . 7 ASP H . 27698 1 16 . 1 1 6 6 ASP C C 13 176.263 0.05 . 1 . . . . . 7 ASP C . 27698 1 17 . 1 1 6 6 ASP CA C 13 54.435 0.1 . 1 . . . . . 7 ASP CA . 27698 1 18 . 1 1 6 6 ASP N N 15 119.371 0.05 . 1 . . . . . 7 ASP N . 27698 1 19 . 1 1 7 7 SER H H 1 8.126 0.01 . 1 . . . . . 8 SER H . 27698 1 20 . 1 1 7 7 SER C C 13 174.148 0.05 . 1 . . . . . 8 SER C . 27698 1 21 . 1 1 7 7 SER CA C 13 58.278 0.1 . 1 . . . . . 8 SER CA . 27698 1 22 . 1 1 7 7 SER N N 15 115.606 0.05 . 1 . . . . . 8 SER N . 27698 1 23 . 1 1 8 8 VAL H H 1 8.140 0.01 . 1 . . . . . 9 VAL H . 27698 1 24 . 1 1 8 8 VAL CA C 13 60.103 0.1 . 1 . . . . . 9 VAL CA . 27698 1 25 . 1 1 8 8 VAL N N 15 123.097 0.05 . 1 . . . . . 9 VAL N . 27698 1 26 . 1 1 9 9 PRO C C 13 177.580 0.05 . 1 . . . . . 10 PRO C . 27698 1 27 . 1 1 9 9 PRO CA C 13 63.650 0.1 . 1 . . . . . 10 PRO CA . 27698 1 28 . 1 1 10 10 GLY H H 1 8.500 0.01 . 1 . . . . . 11 GLY H . 27698 1 29 . 1 1 10 10 GLY C C 13 174.417 0.05 . 1 . . . . . 11 GLY C . 27698 1 30 . 1 1 10 10 GLY CA C 13 45.456 0.1 . 1 . . . . . 11 GLY CA . 27698 1 31 . 1 1 10 10 GLY N N 15 109.318 0.05 . 1 . . . . . 11 GLY N . 27698 1 32 . 1 1 11 11 THR H H 1 7.895 0.01 . 1 . . . . . 12 THR H . 27698 1 33 . 1 1 11 11 THR C C 13 174.342 0.05 . 1 . . . . . 12 THR C . 27698 1 34 . 1 1 11 11 THR CA C 13 62.138 0.1 . 1 . . . . . 12 THR CA . 27698 1 35 . 1 1 11 11 THR N N 15 113.306 0.05 . 1 . . . . . 12 THR N . 27698 1 36 . 1 1 12 12 TYR H H 1 8.238 0.01 . 1 . . . . . 13 TYR H . 27698 1 37 . 1 1 12 12 TYR C C 13 175.451 0.05 . 1 . . . . . 13 TYR C . 27698 1 38 . 1 1 12 12 TYR CA C 13 58.058 0.1 . 1 . . . . . 13 TYR CA . 27698 1 39 . 1 1 12 12 TYR N N 15 123.007 0.05 . 1 . . . . . 13 TYR N . 27698 1 40 . 1 1 13 13 ARG H H 1 8.126 0.01 . 1 . . . . . 14 ARG H . 27698 1 41 . 1 1 13 13 ARG C C 13 175.426 0.05 . 1 . . . . . 14 ARG C . 27698 1 42 . 1 1 13 13 ARG CA C 13 55.814 0.1 . 1 . . . . . 14 ARG CA . 27698 1 43 . 1 1 13 13 ARG N N 15 123.617 0.05 . 1 . . . . . 14 ARG N . 27698 1 44 . 1 1 14 14 CYS H H 1 8.286 0.01 . 1 . . . . . 15 CYS H . 27698 1 45 . 1 1 14 14 CYS C C 13 174.513 0.05 . 1 . . . . . 15 CYS C . 27698 1 46 . 1 1 14 14 CYS CA C 13 58.505 0.1 . 1 . . . . . 15 CYS CA . 27698 1 47 . 1 1 14 14 CYS N N 15 121.166 0.05 . 1 . . . . . 15 CYS N . 27698 1 48 . 1 1 15 15 VAL H H 1 8.275 0.01 . 1 . . . . . 16 VAL H . 27698 1 49 . 1 1 15 15 VAL C C 13 176.094 0.05 . 1 . . . . . 16 VAL C . 27698 1 50 . 1 1 15 15 VAL CA C 13 62.522 0.1 . 1 . . . . . 16 VAL CA . 27698 1 51 . 1 1 15 15 VAL N N 15 123.655 0.05 . 1 . . . . . 16 VAL N . 27698 1 52 . 1 1 16 16 VAL H H 1 8.203 0.01 . 1 . . . . . 17 VAL H . 27698 1 53 . 1 1 16 16 VAL C C 13 175.787 0.05 . 1 . . . . . 17 VAL C . 27698 1 54 . 1 1 16 16 VAL CA C 13 62.310 0.1 . 1 . . . . . 17 VAL CA . 27698 1 55 . 1 1 16 16 VAL N N 15 124.695 0.05 . 1 . . . . . 17 VAL N . 27698 1 56 . 1 1 17 17 ALA H H 1 8.351 0.01 . 1 . . . . . 18 ALA H . 27698 1 57 . 1 1 17 17 ALA C C 13 177.333 0.05 . 1 . . . . . 18 ALA C . 27698 1 58 . 1 1 17 17 ALA CA C 13 52.443 0.1 . 1 . . . . . 18 ALA CA . 27698 1 59 . 1 1 17 17 ALA N N 15 128.384 0.05 . 1 . . . . . 18 ALA N . 27698 1 60 . 1 1 18 18 ALA H H 1 8.229 0.01 . 1 . . . . . 19 ALA H . 27698 1 61 . 1 1 18 18 ALA C C 13 177.627 0.05 . 1 . . . . . 19 ALA C . 27698 1 62 . 1 1 18 18 ALA CA C 13 52.483 0.1 . 1 . . . . . 19 ALA CA . 27698 1 63 . 1 1 18 18 ALA N N 15 123.623 0.05 . 1 . . . . . 19 ALA N . 27698 1 64 . 1 1 19 19 ARG H H 1 8.228 0.01 . 1 . . . . . 20 ARG H . 27698 1 65 . 1 1 19 19 ARG C C 13 175.682 0.05 . 1 . . . . . 20 ARG C . 27698 1 66 . 1 1 19 19 ARG CA C 13 55.704 0.1 . 1 . . . . . 20 ARG CA . 27698 1 67 . 1 1 19 19 ARG N N 15 120.304 0.05 . 1 . . . . . 20 ARG N . 27698 1 68 . 1 1 20 20 ALA H H 1 8.281 0.01 . 1 . . . . . 21 ALA H . 27698 1 69 . 1 1 20 20 ALA CA C 13 50.554 0.1 . 1 . . . . . 21 ALA CA . 27698 1 70 . 1 1 20 20 ALA N N 15 126.885 0.05 . 1 . . . . . 21 ALA N . 27698 1 71 . 1 1 21 21 PRO C C 13 176.875 0.05 . 1 . . . . . 22 PRO C . 27698 1 72 . 1 1 21 21 PRO CA C 13 63.032 0.1 . 1 . . . . . 22 PRO CA . 27698 1 73 . 1 1 22 22 ARG H H 1 8.417 0.01 . 1 . . . . . 23 ARG H . 27698 1 74 . 1 1 22 22 ARG C C 13 176.225 0.05 . 1 . . . . . 23 ARG C . 27698 1 75 . 1 1 22 22 ARG CA C 13 56.275 0.1 . 1 . . . . . 23 ARG CA . 27698 1 76 . 1 1 22 22 ARG N N 15 121.113 0.05 . 1 . . . . . 23 ARG N . 27698 1 77 . 1 1 23 23 CYS H H 1 8.396 0.01 . 1 . . . . . 24 CYS H . 27698 1 78 . 1 1 23 23 CYS C C 13 174.496 0.05 . 1 . . . . . 24 CYS C . 27698 1 79 . 1 1 23 23 CYS CA C 13 58.364 0.1 . 1 . . . . . 24 CYS CA . 27698 1 80 . 1 1 23 23 CYS N N 15 121.034 0.05 . 1 . . . . . 24 CYS N . 27698 1 81 . 1 1 24 24 VAL H H 1 8.318 0.01 . 1 . . . . . 25 VAL H . 27698 1 82 . 1 1 24 24 VAL C C 13 176.098 0.05 . 1 . . . . . 25 VAL C . 27698 1 83 . 1 1 24 24 VAL CA C 13 62.388 0.1 . 1 . . . . . 25 VAL CA . 27698 1 84 . 1 1 24 24 VAL N N 15 123.453 0.05 . 1 . . . . . 25 VAL N . 27698 1 85 . 1 1 25 25 LEU H H 1 8.367 0.01 . 1 . . . . . 26 LEU H . 27698 1 86 . 1 1 25 25 LEU C C 13 177.846 0.05 . 1 . . . . . 26 LEU C . 27698 1 87 . 1 1 25 25 LEU CA C 13 55.375 0.1 . 1 . . . . . 26 LEU CA . 27698 1 88 . 1 1 25 25 LEU N N 15 126.389 0.05 . 1 . . . . . 26 LEU N . 27698 1 89 . 1 1 26 26 GLY H H 1 8.438 0.01 . 1 . . . . . 27 GLY H . 27698 1 90 . 1 1 26 26 GLY C C 13 174.175 0.05 . 1 . . . . . 27 GLY C . 27698 1 91 . 1 1 26 26 GLY CA C 13 45.360 0.1 . 1 . . . . . 27 GLY CA . 27698 1 92 . 1 1 26 26 GLY N N 15 110.266 0.05 . 1 . . . . . 27 GLY N . 27698 1 93 . 1 1 27 27 SER H H 1 8.211 0.01 . 1 . . . . . 28 SER H . 27698 1 94 . 1 1 27 27 SER C C 13 174.895 0.05 . 1 . . . . . 28 SER C . 27698 1 95 . 1 1 27 27 SER CA C 13 58.309 0.1 . 1 . . . . . 28 SER CA . 27698 1 96 . 1 1 27 27 SER N N 15 115.448 0.05 . 1 . . . . . 28 SER N . 27698 1 97 . 1 1 28 28 SER H H 1 8.478 0.01 . 1 . . . . . 29 SER H . 27698 1 98 . 1 1 28 28 SER C C 13 174.989 0.05 . 1 . . . . . 29 SER C . 27698 1 99 . 1 1 28 28 SER CA C 13 58.609 0.1 . 1 . . . . . 29 SER CA . 27698 1 100 . 1 1 28 28 SER N N 15 117.947 0.05 . 1 . . . . . 29 SER N . 27698 1 101 . 1 1 29 29 THR H H 1 8.229 0.01 . 1 . . . . . 30 THR H . 27698 1 102 . 1 1 29 29 THR C C 13 174.719 0.05 . 1 . . . . . 30 THR C . 27698 1 103 . 1 1 29 29 THR CA C 13 61.971 0.1 . 1 . . . . . 30 THR CA . 27698 1 104 . 1 1 29 29 THR N N 15 115.543 0.05 . 1 . . . . . 30 THR N . 27698 1 105 . 1 1 30 30 SER H H 1 8.276 0.01 . 1 . . . . . 31 SER H . 27698 1 106 . 1 1 30 30 SER C C 13 174.438 0.05 . 1 . . . . . 31 SER C . 27698 1 107 . 1 1 30 30 SER CA C 13 58.467 0.1 . 1 . . . . . 31 SER CA . 27698 1 108 . 1 1 30 30 SER N N 15 118.025 0.05 . 1 . . . . . 31 SER N . 27698 1 109 . 1 1 31 31 ALA H H 1 8.374 0.01 . 1 . . . . . 32 ALA H . 27698 1 110 . 1 1 31 31 ALA C C 13 178.098 0.05 . 1 . . . . . 32 ALA C . 27698 1 111 . 1 1 31 31 ALA CA C 13 52.824 0.1 . 1 . . . . . 32 ALA CA . 27698 1 112 . 1 1 31 31 ALA N N 15 126.222 0.05 . 1 . . . . . 32 ALA N . 27698 1 113 . 1 1 32 32 THR H H 1 8.120 0.01 . 1 . . . . . 33 THR H . 27698 1 114 . 1 1 32 32 THR C C 13 174.491 0.05 . 1 . . . . . 33 THR C . 27698 1 115 . 1 1 32 32 THR CA C 13 61.983 0.1 . 1 . . . . . 33 THR CA . 27698 1 116 . 1 1 32 32 THR N N 15 112.806 0.05 . 1 . . . . . 33 THR N . 27698 1 117 . 1 1 33 33 ASN H H 1 8.386 0.01 . 1 . . . . . 34 ASN H . 27698 1 118 . 1 1 33 33 ASN C C 13 175.381 0.05 . 1 . . . . . 34 ASN C . 27698 1 119 . 1 1 33 33 ASN CA C 13 53.349 0.1 . 1 . . . . . 34 ASN CA . 27698 1 120 . 1 1 33 33 ASN N N 15 120.975 0.05 . 1 . . . . . 34 ASN N . 27698 1 121 . 1 1 34 34 SER H H 1 8.328 0.01 . 1 . . . . . 35 SER H . 27698 1 122 . 1 1 34 34 SER C C 13 174.989 0.05 . 1 . . . . . 35 SER C . 27698 1 123 . 1 1 34 34 SER CA C 13 58.659 0.1 . 1 . . . . . 35 SER CA . 27698 1 124 . 1 1 34 34 SER N N 15 116.338 0.05 . 1 . . . . . 35 SER N . 27698 1 125 . 1 1 35 35 THR H H 1 8.229 0.01 . 1 . . . . . 36 THR H . 27698 1 126 . 1 1 35 35 THR C C 13 174.797 0.05 . 1 . . . . . 36 THR C . 27698 1 127 . 1 1 35 35 THR CA C 13 62.055 0.1 . 1 . . . . . 36 THR CA . 27698 1 128 . 1 1 35 35 THR N N 15 115.542 0.05 . 1 . . . . . 36 THR N . 27698 1 129 . 1 1 36 36 SER H H 1 8.302 0.01 . 1 . . . . . 37 SER H . 27698 1 130 . 1 1 36 36 SER C C 13 174.781 0.05 . 1 . . . . . 37 SER C . 27698 1 131 . 1 1 36 36 SER CA C 13 58.476 0.1 . 1 . . . . . 37 SER CA . 27698 1 132 . 1 1 36 36 SER N N 15 118.290 0.05 . 1 . . . . . 37 SER N . 27698 1 133 . 1 1 37 37 VAL H H 1 8.180 0.01 . 1 . . . . . 38 VAL H . 27698 1 134 . 1 1 37 37 VAL C C 13 176.565 0.05 . 1 . . . . . 38 VAL C . 27698 1 135 . 1 1 37 37 VAL CA C 13 62.720 0.1 . 1 . . . . . 38 VAL CA . 27698 1 136 . 1 1 37 37 VAL N N 15 121.745 0.05 . 1 . . . . . 38 VAL N . 27698 1 137 . 1 1 38 38 SER H H 1 8.357 0.01 . 1 . . . . . 39 SER H . 27698 1 138 . 1 1 38 38 SER C C 13 174.875 0.05 . 1 . . . . . 39 SER C . 27698 1 139 . 1 1 38 38 SER CA C 13 58.626 0.1 . 1 . . . . . 39 SER CA . 27698 1 140 . 1 1 38 38 SER N N 15 118.799 0.05 . 1 . . . . . 39 SER N . 27698 1 141 . 1 1 39 39 SER H H 1 8.288 0.01 . 1 . . . . . 40 SER H . 27698 1 142 . 1 1 39 39 SER C C 13 174.574 0.05 . 1 . . . . . 40 SER C . 27698 1 143 . 1 1 39 39 SER CA C 13 58.598 0.1 . 1 . . . . . 40 SER CA . 27698 1 144 . 1 1 39 39 SER N N 15 118.072 0.05 . 1 . . . . . 40 SER N . 27698 1 145 . 1 1 40 40 ARG H H 1 8.239 0.01 . 1 . . . . . 41 ARG H . 27698 1 146 . 1 1 40 40 ARG C C 13 176.377 0.05 . 1 . . . . . 41 ARG C . 27698 1 147 . 1 1 40 40 ARG CA C 13 56.364 0.1 . 1 . . . . . 41 ARG CA . 27698 1 148 . 1 1 40 40 ARG N N 15 122.929 0.05 . 1 . . . . . 41 ARG N . 27698 1 149 . 1 1 41 41 LYS H H 1 8.284 0.01 . 1 . . . . . 42 LYS H . 27698 1 150 . 1 1 41 41 LYS C C 13 176.429 0.05 . 1 . . . . . 42 LYS C . 27698 1 151 . 1 1 41 41 LYS CA C 13 56.481 0.1 . 1 . . . . . 42 LYS CA . 27698 1 152 . 1 1 41 41 LYS N N 15 122.867 0.05 . 1 . . . . . 42 LYS N . 27698 1 153 . 1 1 42 42 ALA H H 1 8.326 0.01 . 1 . . . . . 43 ALA H . 27698 1 154 . 1 1 42 42 ALA C C 13 177.729 0.05 . 1 . . . . . 43 ALA C . 27698 1 155 . 1 1 42 42 ALA CA C 13 52.639 0.1 . 1 . . . . . 43 ALA CA . 27698 1 156 . 1 1 42 42 ALA N N 15 125.410 0.05 . 1 . . . . . 43 ALA N . 27698 1 157 . 1 1 43 43 GLU H H 1 8.386 0.01 . 1 . . . . . 44 GLU H . 27698 1 158 . 1 1 43 43 GLU C C 13 176.321 0.05 . 1 . . . . . 44 GLU C . 27698 1 159 . 1 1 43 43 GLU CA C 13 56.609 0.1 . 1 . . . . . 44 GLU CA . 27698 1 160 . 1 1 43 43 GLU N N 15 120.213 0.05 . 1 . . . . . 44 GLU N . 27698 1 161 . 1 1 44 44 ASN H H 1 8.418 0.01 . 1 . . . . . 45 ASN H . 27698 1 162 . 1 1 44 44 ASN C C 13 175.275 0.05 . 1 . . . . . 45 ASN C . 27698 1 163 . 1 1 44 44 ASN CA C 13 53.226 0.1 . 1 . . . . . 45 ASN CA . 27698 1 164 . 1 1 44 44 ASN N N 15 119.998 0.05 . 1 . . . . . 45 ASN N . 27698 1 165 . 1 1 45 45 LYS H H 1 8.262 0.01 . 1 . . . . . 46 LYS H . 27698 1 166 . 1 1 45 45 LYS C C 13 176.282 0.05 . 1 . . . . . 46 LYS C . 27698 1 167 . 1 1 45 45 LYS CA C 13 56.694 0.1 . 1 . . . . . 46 LYS CA . 27698 1 168 . 1 1 45 45 LYS N N 15 121.947 0.05 . 1 . . . . . 46 LYS N . 27698 1 169 . 1 1 46 46 TYR H H 1 8.193 0.01 . 1 . . . . . 47 TYR H . 27698 1 170 . 1 1 46 46 TYR C C 13 175.801 0.05 . 1 . . . . . 47 TYR C . 27698 1 171 . 1 1 46 46 TYR CA C 13 57.719 0.1 . 1 . . . . . 47 TYR CA . 27698 1 172 . 1 1 46 46 TYR N N 15 120.700 0.05 . 1 . . . . . 47 TYR N . 27698 1 173 . 1 1 47 47 ALA H H 1 8.197 0.01 . 1 . . . . . 48 ALA H . 27698 1 174 . 1 1 47 47 ALA C C 13 177.953 0.05 . 1 . . . . . 48 ALA C . 27698 1 175 . 1 1 47 47 ALA CA C 13 52.631 0.1 . 1 . . . . . 48 ALA CA . 27698 1 176 . 1 1 47 47 ALA N N 15 126.416 0.05 . 1 . . . . . 48 ALA N . 27698 1 177 . 1 1 48 48 GLY H H 1 7.880 0.01 . 1 . . . . . 49 GLY H . 27698 1 178 . 1 1 48 48 GLY C C 13 174.527 0.05 . 1 . . . . . 49 GLY C . 27698 1 179 . 1 1 48 48 GLY CA C 13 45.380 0.1 . 1 . . . . . 49 GLY CA . 27698 1 180 . 1 1 48 48 GLY N N 15 107.762 0.05 . 1 . . . . . 49 GLY N . 27698 1 181 . 1 1 49 49 GLY H H 1 8.171 0.01 . 1 . . . . . 50 GLY H . 27698 1 182 . 1 1 49 49 GLY C C 13 173.563 0.05 . 1 . . . . . 50 GLY C . 27698 1 183 . 1 1 49 49 GLY CA C 13 44.986 0.1 . 1 . . . . . 50 GLY CA . 27698 1 184 . 1 1 49 49 GLY N N 15 108.179 0.05 . 1 . . . . . 50 GLY N . 27698 1 185 . 1 1 50 50 ASN H H 1 8.318 0.01 . 1 . . . . . 51 ASN H . 27698 1 186 . 1 1 50 50 ASN CA C 13 51.382 0.1 . 1 . . . . . 51 ASN CA . 27698 1 187 . 1 1 50 50 ASN N N 15 119.634 0.05 . 1 . . . . . 51 ASN N . 27698 1 188 . 1 1 51 51 PRO C C 13 176.951 0.05 . 1 . . . . . 52 PRO C . 27698 1 189 . 1 1 51 51 PRO CA C 13 63.338 0.1 . 1 . . . . . 52 PRO CA . 27698 1 190 . 1 1 52 52 VAL H H 1 8.152 0.01 . 1 . . . . . 53 VAL H . 27698 1 191 . 1 1 52 52 VAL C C 13 176.250 0.05 . 1 . . . . . 53 VAL C . 27698 1 192 . 1 1 52 52 VAL CA C 13 62.402 0.1 . 1 . . . . . 53 VAL CA . 27698 1 193 . 1 1 52 52 VAL N N 15 119.898 0.05 . 1 . . . . . 53 VAL N . 27698 1 194 . 1 1 53 53 SER H H 1 8.268 0.01 . 1 . . . . . 54 SER H . 27698 1 195 . 1 1 53 53 SER C C 13 174.307 0.05 . 1 . . . . . 54 SER C . 27698 1 196 . 1 1 53 53 SER CA C 13 58.112 0.1 . 1 . . . . . 54 SER CA . 27698 1 197 . 1 1 53 53 SER N N 15 119.257 0.05 . 1 . . . . . 54 SER N . 27698 1 198 . 1 1 54 54 VAL H H 1 8.127 0.01 . 1 . . . . . 55 VAL H . 27698 1 199 . 1 1 54 54 VAL C C 13 175.836 0.05 . 1 . . . . . 55 VAL C . 27698 1 200 . 1 1 54 54 VAL CA C 13 62.057 0.1 . 1 . . . . . 55 VAL CA . 27698 1 201 . 1 1 54 54 VAL N N 15 122.110 0.05 . 1 . . . . . 55 VAL N . 27698 1 202 . 1 1 55 55 ARG H H 1 8.367 0.01 . 1 . . . . . 56 ARG H . 27698 1 203 . 1 1 55 55 ARG CA C 13 53.872 0.1 . 1 . . . . . 56 ARG CA . 27698 1 204 . 1 1 55 55 ARG N N 15 126.170 0.05 . 1 . . . . . 56 ARG N . 27698 1 205 . 1 1 56 56 PRO C C 13 176.729 0.05 . 1 . . . . . 57 PRO C . 27698 1 206 . 1 1 56 56 PRO CA C 13 62.918 0.1 . 1 . . . . . 57 PRO CA . 27698 1 207 . 1 1 57 57 THR H H 1 8.295 0.01 . 1 . . . . . 58 THR H . 27698 1 208 . 1 1 57 57 THR CA C 13 59.982 0.1 . 1 . . . . . 58 THR CA . 27698 1 209 . 1 1 57 57 THR N N 15 117.776 0.05 . 1 . . . . . 58 THR N . 27698 1 210 . 1 1 58 58 PRO C C 13 176.940 0.05 . 1 . . . . . 59 PRO C . 27698 1 211 . 1 1 58 58 PRO CA C 13 63.150 0.1 . 1 . . . . . 59 PRO CA . 27698 1 212 . 1 1 59 59 LYS H H 1 8.350 0.01 . 1 . . . . . 60 LYS H . 27698 1 213 . 1 1 59 59 LYS C C 13 176.491 0.05 . 1 . . . . . 60 LYS C . 27698 1 214 . 1 1 59 59 LYS CA C 13 56.870 0.1 . 1 . . . . . 60 LYS CA . 27698 1 215 . 1 1 59 59 LYS N N 15 121.549 0.05 . 1 . . . . . 60 LYS N . 27698 1 216 . 1 1 60 60 TRP H H 1 7.900 0.01 . 1 . . . . . 61 TRP H . 27698 1 217 . 1 1 60 60 TRP C C 13 176.081 0.05 . 1 . . . . . 61 TRP C . 27698 1 218 . 1 1 60 60 TRP CA C 13 57.181 0.1 . 1 . . . . . 61 TRP CA . 27698 1 219 . 1 1 60 60 TRP N N 15 120.411 0.05 . 1 . . . . . 61 TRP N . 27698 1 220 . 1 1 61 61 GLN H H 1 7.927 0.01 . 1 . . . . . 62 GLN H . 27698 1 221 . 1 1 61 61 GLN C C 13 175.251 0.05 . 1 . . . . . 62 GLN C . 27698 1 222 . 1 1 61 61 GLN CA C 13 55.694 0.1 . 1 . . . . . 62 GLN CA . 27698 1 223 . 1 1 61 61 GLN N N 15 122.305 0.05 . 1 . . . . . 62 GLN N . 27698 1 224 . 1 1 62 62 LYS H H 1 8.090 0.01 . 1 . . . . . 63 LYS H . 27698 1 225 . 1 1 62 62 LYS C C 13 176.969 0.05 . 1 . . . . . 63 LYS C . 27698 1 226 . 1 1 62 62 LYS CA C 13 56.797 0.1 . 1 . . . . . 63 LYS CA . 27698 1 227 . 1 1 62 62 LYS N N 15 122.360 0.05 . 1 . . . . . 63 LYS N . 27698 1 228 . 1 1 63 63 GLY H H 1 8.369 0.01 . 1 . . . . . 64 GLY H . 27698 1 229 . 1 1 63 63 GLY C C 13 174.108 0.05 . 1 . . . . . 64 GLY C . 27698 1 230 . 1 1 63 63 GLY CA C 13 45.324 0.1 . 1 . . . . . 64 GLY CA . 27698 1 231 . 1 1 63 63 GLY N N 15 110.388 0.05 . 1 . . . . . 64 GLY N . 27698 1 232 . 1 1 64 64 ILE H H 1 7.967 0.01 . 1 . . . . . 65 ILE H . 27698 1 233 . 1 1 64 64 ILE C C 13 176.769 0.05 . 1 . . . . . 65 ILE C . 27698 1 234 . 1 1 64 64 ILE CA C 13 61.368 0.1 . 1 . . . . . 65 ILE CA . 27698 1 235 . 1 1 64 64 ILE N N 15 119.714 0.05 . 1 . . . . . 65 ILE N . 27698 1 236 . 1 1 65 65 GLY H H 1 8.416 0.01 . 1 . . . . . 66 GLY H . 27698 1 237 . 1 1 65 65 GLY C C 13 174.168 0.05 . 1 . . . . . 66 GLY C . 27698 1 238 . 1 1 65 65 GLY CA C 13 45.366 0.1 . 1 . . . . . 66 GLY CA . 27698 1 239 . 1 1 65 65 GLY N N 15 112.312 0.05 . 1 . . . . . 66 GLY N . 27698 1 240 . 1 1 66 66 GLU H H 1 8.145 0.01 . 1 . . . . . 67 GLU H . 27698 1 241 . 1 1 66 66 GLU C C 13 176.272 0.05 . 1 . . . . . 67 GLU C . 27698 1 242 . 1 1 66 66 GLU CA C 13 56.738 0.1 . 1 . . . . . 67 GLU CA . 27698 1 243 . 1 1 66 66 GLU N N 15 120.573 0.05 . 1 . . . . . 67 GLU N . 27698 1 244 . 1 1 67 67 PHE H H 1 8.149 0.01 . 1 . . . . . 68 PHE H . 27698 1 245 . 1 1 67 67 PHE C C 13 175.400 0.05 . 1 . . . . . 68 PHE C . 27698 1 246 . 1 1 67 67 PHE CA C 13 57.933 0.1 . 1 . . . . . 68 PHE CA . 27698 1 247 . 1 1 67 67 PHE N N 15 120.254 0.05 . 1 . . . . . 68 PHE N . 27698 1 248 . 1 1 68 68 PHE H H 1 7.993 0.01 . 1 . . . . . 69 PHE H . 27698 1 249 . 1 1 68 68 PHE C C 13 175.087 0.05 . 1 . . . . . 69 PHE C . 27698 1 250 . 1 1 68 68 PHE CA C 13 57.829 0.1 . 1 . . . . . 69 PHE CA . 27698 1 251 . 1 1 68 68 PHE N N 15 121.059 0.05 . 1 . . . . . 69 PHE N . 27698 1 252 . 1 1 69 69 ARG H H 1 8.016 0.01 . 1 . . . . . 70 ARG H . 27698 1 253 . 1 1 69 69 ARG C C 13 175.630 0.05 . 1 . . . . . 70 ARG C . 27698 1 254 . 1 1 69 69 ARG CA C 13 55.939 0.1 . 1 . . . . . 70 ARG CA . 27698 1 255 . 1 1 69 69 ARG N N 15 122.629 0.05 . 1 . . . . . 70 ARG N . 27698 1 256 . 1 1 70 70 LEU H H 1 8.188 0.01 . 1 . . . . . 71 LEU H . 27698 1 257 . 1 1 70 70 LEU C C 13 177.068 0.05 . 1 . . . . . 71 LEU C . 27698 1 258 . 1 1 70 70 LEU CA C 13 54.994 0.1 . 1 . . . . . 71 LEU CA . 27698 1 259 . 1 1 70 70 LEU N N 15 123.449 0.05 . 1 . . . . . 71 LEU N . 27698 1 260 . 1 1 71 71 SER H H 1 8.369 0.01 . 1 . . . . . 72 SER H . 27698 1 261 . 1 1 71 71 SER CA C 13 56.290 0.1 . 1 . . . . . 72 SER CA . 27698 1 262 . 1 1 71 71 SER N N 15 118.257 0.05 . 1 . . . . . 72 SER N . 27698 1 263 . 1 1 72 72 PRO C C 13 177.281 0.05 . 1 . . . . . 73 PRO C . 27698 1 264 . 1 1 72 72 PRO CA C 13 63.596 0.1 . 1 . . . . . 73 PRO CA . 27698 1 265 . 1 1 73 73 LYS H H 1 8.339 0.01 . 1 . . . . . 74 LYS H . 27698 1 266 . 1 1 73 73 LYS C C 13 176.852 0.05 . 1 . . . . . 74 LYS C . 27698 1 267 . 1 1 73 73 LYS CA C 13 56.729 0.1 . 1 . . . . . 74 LYS CA . 27698 1 268 . 1 1 73 73 LYS N N 15 120.740 0.05 . 1 . . . . . 74 LYS N . 27698 1 269 . 1 1 74 74 ASP H H 1 8.299 0.01 . 1 . . . . . 75 ASP H . 27698 1 270 . 1 1 74 74 ASP C C 13 176.632 0.05 . 1 . . . . . 75 ASP C . 27698 1 271 . 1 1 74 74 ASP CA C 13 54.999 0.1 . 1 . . . . . 75 ASP CA . 27698 1 272 . 1 1 74 74 ASP N N 15 121.241 0.05 . 1 . . . . . 75 ASP N . 27698 1 273 . 1 1 75 75 SER H H 1 8.185 0.01 . 1 . . . . . 76 SER H . 27698 1 274 . 1 1 75 75 SER C C 13 174.913 0.05 . 1 . . . . . 76 SER C . 27698 1 275 . 1 1 75 75 SER CA C 13 59.043 0.1 . 1 . . . . . 76 SER CA . 27698 1 276 . 1 1 75 75 SER N N 15 115.563 0.05 . 1 . . . . . 76 SER N . 27698 1 277 . 1 1 76 76 GLU H H 1 8.345 0.01 . 1 . . . . . 77 GLU H . 27698 1 278 . 1 1 76 76 GLU C C 13 176.857 0.05 . 1 . . . . . 77 GLU C . 27698 1 279 . 1 1 76 76 GLU CA C 13 57.014 0.1 . 1 . . . . . 77 GLU CA . 27698 1 280 . 1 1 76 76 GLU N N 15 122.318 0.05 . 1 . . . . . 77 GLU N . 27698 1 281 . 1 1 77 77 LYS H H 1 8.113 0.01 . 1 . . . . . 78 LYS H . 27698 1 282 . 1 1 77 77 LYS C C 13 176.869 0.05 . 1 . . . . . 78 LYS C . 27698 1 283 . 1 1 77 77 LYS CA C 13 56.634 0.1 . 1 . . . . . 78 LYS CA . 27698 1 284 . 1 1 77 77 LYS N N 15 121.091 0.05 . 1 . . . . . 78 LYS N . 27698 1 285 . 1 1 78 78 GLU H H 1 8.329 0.01 . 1 . . . . . 79 GLU H . 27698 1 286 . 1 1 78 78 GLU C C 13 176.344 0.05 . 1 . . . . . 79 GLU C . 27698 1 287 . 1 1 78 78 GLU CA C 13 56.811 0.1 . 1 . . . . . 79 GLU CA . 27698 1 288 . 1 1 78 78 GLU N N 15 120.987 0.05 . 1 . . . . . 79 GLU N . 27698 1 289 . 1 1 79 79 ASN H H 1 8.386 0.01 . 1 . . . . . 80 ASN H . 27698 1 290 . 1 1 79 79 ASN C C 13 174.947 0.05 . 1 . . . . . 80 ASN C . 27698 1 291 . 1 1 79 79 ASN CA C 13 53.359 0.1 . 1 . . . . . 80 ASN CA . 27698 1 292 . 1 1 79 79 ASN N N 15 119.187 0.05 . 1 . . . . . 80 ASN N . 27698 1 293 . 1 1 80 80 GLN H H 1 8.254 0.01 . 1 . . . . . 81 GLN H . 27698 1 294 . 1 1 80 80 GLN C C 13 175.684 0.05 . 1 . . . . . 81 GLN C . 27698 1 295 . 1 1 80 80 GLN CA C 13 55.708 0.1 . 1 . . . . . 81 GLN CA . 27698 1 296 . 1 1 80 80 GLN N N 15 120.583 0.05 . 1 . . . . . 81 GLN N . 27698 1 297 . 1 1 81 81 ILE H H 1 8.275 0.01 . 1 . . . . . 82 ILE H . 27698 1 298 . 1 1 81 81 ILE CA C 13 58.826 0.1 . 1 . . . . . 82 ILE CA . 27698 1 299 . 1 1 81 81 ILE N N 15 124.113 0.05 . 1 . . . . . 82 ILE N . 27698 1 300 . 1 1 82 82 PRO C C 13 177.049 0.05 . 1 . . . . . 83 PRO C . 27698 1 301 . 1 1 82 82 PRO CA C 13 63.401 0.1 . 1 . . . . . 83 PRO CA . 27698 1 302 . 1 1 83 83 GLU H H 1 8.549 0.01 . 1 . . . . . 84 GLU H . 27698 1 303 . 1 1 83 83 GLU C C 13 176.797 0.05 . 1 . . . . . 84 GLU C . 27698 1 304 . 1 1 83 83 GLU CA C 13 56.970 0.1 . 1 . . . . . 84 GLU CA . 27698 1 305 . 1 1 83 83 GLU N N 15 121.392 0.05 . 1 . . . . . 84 GLU N . 27698 1 306 . 1 1 84 84 GLU H H 1 8.463 0.01 . 1 . . . . . 85 GLU H . 27698 1 307 . 1 1 84 84 GLU C C 13 176.436 0.05 . 1 . . . . . 85 GLU C . 27698 1 308 . 1 1 84 84 GLU CA C 13 56.514 0.1 . 1 . . . . . 85 GLU CA . 27698 1 309 . 1 1 84 84 GLU N N 15 121.969 0.05 . 1 . . . . . 85 GLU N . 27698 1 310 . 1 1 85 85 ALA H H 1 8.383 0.01 . 1 . . . . . 86 ALA H . 27698 1 311 . 1 1 85 85 ALA C C 13 178.543 0.05 . 1 . . . . . 86 ALA C . 27698 1 312 . 1 1 85 85 ALA CA C 13 53.012 0.1 . 1 . . . . . 86 ALA CA . 27698 1 313 . 1 1 85 85 ALA N N 15 125.529 0.05 . 1 . . . . . 86 ALA N . 27698 1 314 . 1 1 86 86 GLY H H 1 8.419 0.01 . 1 . . . . . 87 GLY H . 27698 1 315 . 1 1 86 86 GLY C C 13 174.674 0.05 . 1 . . . . . 87 GLY C . 27698 1 316 . 1 1 86 86 GLY CA C 13 45.519 0.1 . 1 . . . . . 87 GLY CA . 27698 1 317 . 1 1 86 86 GLY N N 15 108.114 0.05 . 1 . . . . . 87 GLY N . 27698 1 318 . 1 1 87 87 SER H H 1 8.220 0.01 . 1 . . . . . 88 SER H . 27698 1 319 . 1 1 87 87 SER C C 13 175.101 0.05 . 1 . . . . . 88 SER C . 27698 1 320 . 1 1 87 87 SER CA C 13 58.593 0.1 . 1 . . . . . 88 SER CA . 27698 1 321 . 1 1 87 87 SER N N 15 115.553 0.05 . 1 . . . . . 88 SER N . 27698 1 322 . 1 1 88 88 SER H H 1 8.424 0.01 . 1 . . . . . 89 SER H . 27698 1 323 . 1 1 88 88 SER C C 13 175.219 0.05 . 1 . . . . . 89 SER C . 27698 1 324 . 1 1 88 88 SER CA C 13 58.854 0.1 . 1 . . . . . 89 SER CA . 27698 1 325 . 1 1 88 88 SER N N 15 117.657 0.05 . 1 . . . . . 89 SER N . 27698 1 326 . 1 1 89 89 GLY H H 1 8.407 0.01 . 1 . . . . . 90 GLY H . 27698 1 327 . 1 1 89 89 GLY C C 13 174.439 0.05 . 1 . . . . . 90 GLY C . 27698 1 328 . 1 1 89 89 GLY CA C 13 45.558 0.1 . 1 . . . . . 90 GLY CA . 27698 1 329 . 1 1 89 89 GLY N N 15 110.607 0.05 . 1 . . . . . 90 GLY N . 27698 1 330 . 1 1 90 90 LEU H H 1 8.113 0.01 . 1 . . . . . 91 LEU H . 27698 1 331 . 1 1 90 90 LEU C C 13 178.225 0.05 . 1 . . . . . 91 LEU C . 27698 1 332 . 1 1 90 90 LEU CA C 13 55.522 0.1 . 1 . . . . . 91 LEU CA . 27698 1 333 . 1 1 90 90 LEU N N 15 121.583 0.05 . 1 . . . . . 91 LEU N . 27698 1 334 . 1 1 91 91 GLY H H 1 8.469 0.01 . 1 . . . . . 92 GLY H . 27698 1 335 . 1 1 91 91 GLY C C 13 174.430 0.05 . 1 . . . . . 92 GLY C . 27698 1 336 . 1 1 91 91 GLY CA C 13 45.582 0.1 . 1 . . . . . 92 GLY CA . 27698 1 337 . 1 1 91 91 GLY N N 15 109.549 0.05 . 1 . . . . . 92 GLY N . 27698 1 338 . 1 1 92 92 LYS H H 1 8.091 0.01 . 1 . . . . . 93 LYS H . 27698 1 339 . 1 1 92 92 LYS C C 13 176.594 0.05 . 1 . . . . . 93 LYS C . 27698 1 340 . 1 1 92 92 LYS CA C 13 56.359 0.1 . 1 . . . . . 93 LYS CA . 27698 1 341 . 1 1 92 92 LYS N N 15 120.831 0.05 . 1 . . . . . 93 LYS N . 27698 1 342 . 1 1 93 93 ALA H H 1 8.240 0.01 . 1 . . . . . 94 ALA H . 27698 1 343 . 1 1 93 93 ALA C C 13 177.783 0.05 . 1 . . . . . 94 ALA C . 27698 1 344 . 1 1 93 93 ALA CA C 13 52.609 0.1 . 1 . . . . . 94 ALA CA . 27698 1 345 . 1 1 93 93 ALA N N 15 124.584 0.05 . 1 . . . . . 94 ALA N . 27698 1 346 . 1 1 94 94 LYS H H 1 8.242 0.01 . 1 . . . . . 95 LYS H . 27698 1 347 . 1 1 94 94 LYS C C 13 176.624 0.05 . 1 . . . . . 95 LYS C . 27698 1 348 . 1 1 94 94 LYS CA C 13 56.278 0.1 . 1 . . . . . 95 LYS CA . 27698 1 349 . 1 1 94 94 LYS N N 15 120.866 0.05 . 1 . . . . . 95 LYS N . 27698 1 350 . 1 1 95 95 ARG H H 1 8.295 0.01 . 1 . . . . . 96 ARG H . 27698 1 351 . 1 1 95 95 ARG C C 13 176.198 0.05 . 1 . . . . . 96 ARG C . 27698 1 352 . 1 1 95 95 ARG CA C 13 56.039 0.1 . 1 . . . . . 96 ARG CA . 27698 1 353 . 1 1 95 95 ARG N N 15 122.670 0.05 . 1 . . . . . 96 ARG N . 27698 1 354 . 1 1 96 96 LYS H H 1 8.403 0.01 . 1 . . . . . 97 LYS H . 27698 1 355 . 1 1 96 96 LYS C C 13 176.121 0.05 . 1 . . . . . 97 LYS C . 27698 1 356 . 1 1 96 96 LYS CA C 13 56.287 0.1 . 1 . . . . . 97 LYS CA . 27698 1 357 . 1 1 96 96 LYS N N 15 123.657 0.05 . 1 . . . . . 97 LYS N . 27698 1 358 . 1 1 97 97 ALA H H 1 8.373 0.01 . 1 . . . . . 98 ALA H . 27698 1 359 . 1 1 97 97 ALA C C 13 177.425 0.05 . 1 . . . . . 98 ALA C . 27698 1 360 . 1 1 97 97 ALA CA C 13 52.311 0.1 . 1 . . . . . 98 ALA CA . 27698 1 361 . 1 1 97 97 ALA N N 15 126.030 0.05 . 1 . . . . . 98 ALA N . 27698 1 362 . 1 1 98 98 SER H H 1 8.337 0.01 . 1 . . . . . 99 SER H . 27698 1 363 . 1 1 98 98 SER CA C 13 56.301 0.1 . 1 . . . . . 99 SER CA . 27698 1 364 . 1 1 98 98 SER N N 15 116.976 0.05 . 1 . . . . . 99 SER N . 27698 1 365 . 1 1 99 99 PRO C C 13 176.810 0.05 . 1 . . . . . 100 PRO C . 27698 1 366 . 1 1 99 99 PRO CA C 13 63.341 0.1 . 1 . . . . . 100 PRO CA . 27698 1 367 . 1 1 100 100 LEU H H 1 8.225 0.01 . 1 . . . . . 101 LEU H . 27698 1 368 . 1 1 100 100 LEU C C 13 177.178 0.05 . 1 . . . . . 101 LEU C . 27698 1 369 . 1 1 100 100 LEU CA C 13 55.227 0.1 . 1 . . . . . 101 LEU CA . 27698 1 370 . 1 1 100 100 LEU N N 15 121.497 0.05 . 1 . . . . . 101 LEU N . 27698 1 371 . 1 1 101 101 GLN H H 1 8.229 0.01 . 1 . . . . . 102 GLN H . 27698 1 372 . 1 1 101 101 GLN CA C 13 53.429 0.1 . 1 . . . . . 102 GLN CA . 27698 1 373 . 1 1 101 101 GLN N N 15 121.720 0.05 . 1 . . . . . 102 GLN N . 27698 1 374 . 1 1 102 102 PRO C C 13 176.474 0.05 . 1 . . . . . 103 PRO C . 27698 1 375 . 1 1 102 102 PRO CA C 13 63.290 0.1 . 1 . . . . . 103 PRO CA . 27698 1 376 . 1 1 103 103 ASP H H 1 8.415 0.01 . 1 . . . . . 104 ASP H . 27698 1 377 . 1 1 103 103 ASP C C 13 176.192 0.05 . 1 . . . . . 104 ASP C . 27698 1 378 . 1 1 103 103 ASP CA C 13 54.230 0.1 . 1 . . . . . 104 ASP CA . 27698 1 379 . 1 1 103 103 ASP N N 15 119.967 0.05 . 1 . . . . . 104 ASP N . 27698 1 380 . 1 1 104 104 HIS H H 1 8.397 0.01 . 1 . . . . . 105 HIS H . 27698 1 381 . 1 1 104 104 HIS C C 13 175.014 0.05 . 1 . . . . . 105 HIS C . 27698 1 382 . 1 1 104 104 HIS CA C 13 55.658 0.1 . 1 . . . . . 105 HIS CA . 27698 1 383 . 1 1 104 104 HIS N N 15 119.124 0.05 . 1 . . . . . 105 HIS N . 27698 1 384 . 1 1 105 105 THR H H 1 8.312 0.01 . 1 . . . . . 106 THR H . 27698 1 385 . 1 1 105 105 THR C C 13 174.581 0.05 . 1 . . . . . 106 THR C . 27698 1 386 . 1 1 105 105 THR CA C 13 62.666 0.1 . 1 . . . . . 106 THR CA . 27698 1 387 . 1 1 105 105 THR N N 15 115.443 0.05 . 1 . . . . . 106 THR N . 27698 1 388 . 1 1 106 106 ASN H H 1 8.533 0.01 . 1 . . . . . 107 ASN H . 27698 1 389 . 1 1 106 106 ASN C C 13 174.933 0.05 . 1 . . . . . 107 ASN C . 27698 1 390 . 1 1 106 106 ASN CA C 13 53.416 0.1 . 1 . . . . . 107 ASN CA . 27698 1 391 . 1 1 106 106 ASN N N 15 120.387 0.05 . 1 . . . . . 107 ASN N . 27698 1 392 . 1 1 107 107 ASP H H 1 8.234 0.01 . 1 . . . . . 108 ASP H . 27698 1 393 . 1 1 107 107 ASP C C 13 176.214 0.05 . 1 . . . . . 108 ASP C . 27698 1 394 . 1 1 107 107 ASP CA C 13 54.651 0.1 . 1 . . . . . 108 ASP CA . 27698 1 395 . 1 1 107 107 ASP N N 15 120.916 0.05 . 1 . . . . . 108 ASP N . 27698 1 396 . 1 1 108 108 GLU H H 1 8.315 0.01 . 1 . . . . . 109 GLU H . 27698 1 397 . 1 1 108 108 GLU C C 13 176.349 0.05 . 1 . . . . . 109 GLU C . 27698 1 398 . 1 1 108 108 GLU CA C 13 56.625 0.1 . 1 . . . . . 109 GLU CA . 27698 1 399 . 1 1 108 108 GLU N N 15 120.859 0.05 . 1 . . . . . 109 GLU N . 27698 1 400 . 1 1 109 109 LYS H H 1 8.290 0.01 . 1 . . . . . 110 LYS H . 27698 1 401 . 1 1 109 109 LYS C C 13 175.706 0.05 . 1 . . . . . 110 LYS C . 27698 1 402 . 1 1 109 109 LYS CA C 13 56.202 0.1 . 1 . . . . . 110 LYS CA . 27698 1 403 . 1 1 109 109 LYS N N 15 122.566 0.05 . 1 . . . . . 110 LYS N . 27698 1 404 . 1 1 110 110 GLU H H 1 8.028 0.01 . 1 . . . . . 111 GLU H . 27698 1 405 . 1 1 110 110 GLU CA C 13 58.101 0.1 . 1 . . . . . 111 GLU CA . 27698 1 406 . 1 1 110 110 GLU N N 15 127.239 0.05 . 1 . . . . . 111 GLU N . 27698 1 stop_ save_