data_27912 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27912 _Entry.Title ; 1H, 13C and 15N NMR chemical shift assignments of cAMP-regulated phosphoprotein-19 and -16 (ARPP19 and ARPP16) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-15 _Entry.Accession_date 2019-05-15 _Entry.Last_release_date 2019-05-15 _Entry.Original_release_date 2019-05-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _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 Chandan Thapa . J. . . 27912 2 Ulla Pentikainen . . . . 27912 3 Perttu Permi . . . . 27912 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ulla group, University of Jyvaskyla' . 27912 2 . 'Perttu group, University of Jyvaskyla' . 27912 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27912 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 325 27912 '15N chemical shifts' 112 27912 '1H chemical shifts' 215 27912 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 . . 2020-09-28 . original BMRB . 27912 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27911 ARPP16 27912 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27912 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32468417 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N NMR chemical shift assignments of cAMP-regulated phosphoprotein-19 and -16 (ARPP19 and ARPP16) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 14 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 227 _Citation.Page_last 231 _Citation.Year 2020 _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 Chandan Thapa C. J. . . 27912 1 2 Tatu Haataja T. . . . 27912 1 3 Ulla Pentikainen U. . . . 27912 1 4 Perttu Permi P. . . . 27912 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27912 _Assembly.ID 1 _Assembly.Name ARPP-19 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12639.35 _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 ARPP-19 1 $ARPP-19 A . yes 'intrinsically disordered' yes no . . . 27912 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ARPP-19 _Entity.Sf_category entity _Entity.Sf_framecode ARPP-19 _Entity.Entry_ID 27912 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ARPP-19 _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 ; GAMGMSAEVPEAASAEEQKE MEDKVTSPEKAEEAKLKARY PHLGQKPGGSDFLRKRLQKG QKYFDSGDYNMAKAKMKNKQ LPTAAPDKTEVTGDHIPTPQ DLPQRKPSLVASKLAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-4 represent a cloning artifacts.' _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'cAMP-regulated Phosphoprotein-19' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12639.35 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes UNP P56211-1 . ARPP-19 . . . . . . . . . . . . . . 27912 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Protein phosphatase 2A inhibitor, regulator of mitotic cell cycle.' 27912 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 -3 GLY . 27912 1 2 -2 ALA . 27912 1 3 -1 MET . 27912 1 4 0 GLY . 27912 1 5 1 MET . 27912 1 6 2 SER . 27912 1 7 3 ALA . 27912 1 8 4 GLU . 27912 1 9 5 VAL . 27912 1 10 6 PRO . 27912 1 11 7 GLU . 27912 1 12 8 ALA . 27912 1 13 9 ALA . 27912 1 14 10 SER . 27912 1 15 11 ALA . 27912 1 16 12 GLU . 27912 1 17 13 GLU . 27912 1 18 14 GLN . 27912 1 19 15 LYS . 27912 1 20 16 GLU . 27912 1 21 17 MET . 27912 1 22 18 GLU . 27912 1 23 19 ASP . 27912 1 24 20 LYS . 27912 1 25 21 VAL . 27912 1 26 22 THR . 27912 1 27 23 SER . 27912 1 28 24 PRO . 27912 1 29 25 GLU . 27912 1 30 26 LYS . 27912 1 31 27 ALA . 27912 1 32 28 GLU . 27912 1 33 29 GLU . 27912 1 34 30 ALA . 27912 1 35 31 LYS . 27912 1 36 32 LEU . 27912 1 37 33 LYS . 27912 1 38 34 ALA . 27912 1 39 35 ARG . 27912 1 40 36 TYR . 27912 1 41 37 PRO . 27912 1 42 38 HIS . 27912 1 43 39 LEU . 27912 1 44 40 GLY . 27912 1 45 41 GLN . 27912 1 46 42 LYS . 27912 1 47 43 PRO . 27912 1 48 44 GLY . 27912 1 49 45 GLY . 27912 1 50 46 SER . 27912 1 51 47 ASP . 27912 1 52 48 PHE . 27912 1 53 49 LEU . 27912 1 54 50 ARG . 27912 1 55 51 LYS . 27912 1 56 52 ARG . 27912 1 57 53 LEU . 27912 1 58 54 GLN . 27912 1 59 55 LYS . 27912 1 60 56 GLY . 27912 1 61 57 GLN . 27912 1 62 58 LYS . 27912 1 63 59 TYR . 27912 1 64 60 PHE . 27912 1 65 61 ASP . 27912 1 66 62 SER . 27912 1 67 63 GLY . 27912 1 68 64 ASP . 27912 1 69 65 TYR . 27912 1 70 66 ASN . 27912 1 71 67 MET . 27912 1 72 68 ALA . 27912 1 73 69 LYS . 27912 1 74 70 ALA . 27912 1 75 71 LYS . 27912 1 76 72 MET . 27912 1 77 73 LYS . 27912 1 78 74 ASN . 27912 1 79 75 LYS . 27912 1 80 76 GLN . 27912 1 81 77 LEU . 27912 1 82 78 PRO . 27912 1 83 79 THR . 27912 1 84 80 ALA . 27912 1 85 81 ALA . 27912 1 86 82 PRO . 27912 1 87 83 ASP . 27912 1 88 84 LYS . 27912 1 89 85 THR . 27912 1 90 86 GLU . 27912 1 91 87 VAL . 27912 1 92 88 THR . 27912 1 93 89 GLY . 27912 1 94 90 ASP . 27912 1 95 91 HIS . 27912 1 96 92 ILE . 27912 1 97 93 PRO . 27912 1 98 94 THR . 27912 1 99 95 PRO . 27912 1 100 96 GLN . 27912 1 101 97 ASP . 27912 1 102 98 LEU . 27912 1 103 99 PRO . 27912 1 104 100 GLN . 27912 1 105 101 ARG . 27912 1 106 102 LYS . 27912 1 107 103 PRO . 27912 1 108 104 SER . 27912 1 109 105 LEU . 27912 1 110 106 VAL . 27912 1 111 107 ALA . 27912 1 112 108 SER . 27912 1 113 109 LYS . 27912 1 114 110 LEU . 27912 1 115 111 ALA . 27912 1 116 112 GLY . 27912 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27912 1 . ALA 2 2 27912 1 . MET 3 3 27912 1 . GLY 4 4 27912 1 . MET 5 5 27912 1 . SER 6 6 27912 1 . ALA 7 7 27912 1 . GLU 8 8 27912 1 . VAL 9 9 27912 1 . PRO 10 10 27912 1 . GLU 11 11 27912 1 . ALA 12 12 27912 1 . ALA 13 13 27912 1 . SER 14 14 27912 1 . ALA 15 15 27912 1 . GLU 16 16 27912 1 . GLU 17 17 27912 1 . GLN 18 18 27912 1 . LYS 19 19 27912 1 . GLU 20 20 27912 1 . MET 21 21 27912 1 . GLU 22 22 27912 1 . ASP 23 23 27912 1 . LYS 24 24 27912 1 . VAL 25 25 27912 1 . THR 26 26 27912 1 . SER 27 27 27912 1 . PRO 28 28 27912 1 . GLU 29 29 27912 1 . LYS 30 30 27912 1 . ALA 31 31 27912 1 . GLU 32 32 27912 1 . GLU 33 33 27912 1 . ALA 34 34 27912 1 . LYS 35 35 27912 1 . LEU 36 36 27912 1 . LYS 37 37 27912 1 . ALA 38 38 27912 1 . ARG 39 39 27912 1 . TYR 40 40 27912 1 . PRO 41 41 27912 1 . HIS 42 42 27912 1 . LEU 43 43 27912 1 . GLY 44 44 27912 1 . GLN 45 45 27912 1 . LYS 46 46 27912 1 . PRO 47 47 27912 1 . GLY 48 48 27912 1 . GLY 49 49 27912 1 . SER 50 50 27912 1 . ASP 51 51 27912 1 . PHE 52 52 27912 1 . LEU 53 53 27912 1 . ARG 54 54 27912 1 . LYS 55 55 27912 1 . ARG 56 56 27912 1 . LEU 57 57 27912 1 . GLN 58 58 27912 1 . LYS 59 59 27912 1 . GLY 60 60 27912 1 . GLN 61 61 27912 1 . LYS 62 62 27912 1 . TYR 63 63 27912 1 . PHE 64 64 27912 1 . ASP 65 65 27912 1 . SER 66 66 27912 1 . GLY 67 67 27912 1 . ASP 68 68 27912 1 . TYR 69 69 27912 1 . ASN 70 70 27912 1 . MET 71 71 27912 1 . ALA 72 72 27912 1 . LYS 73 73 27912 1 . ALA 74 74 27912 1 . LYS 75 75 27912 1 . MET 76 76 27912 1 . LYS 77 77 27912 1 . ASN 78 78 27912 1 . LYS 79 79 27912 1 . GLN 80 80 27912 1 . LEU 81 81 27912 1 . PRO 82 82 27912 1 . THR 83 83 27912 1 . ALA 84 84 27912 1 . ALA 85 85 27912 1 . PRO 86 86 27912 1 . ASP 87 87 27912 1 . LYS 88 88 27912 1 . THR 89 89 27912 1 . GLU 90 90 27912 1 . VAL 91 91 27912 1 . THR 92 92 27912 1 . GLY 93 93 27912 1 . ASP 94 94 27912 1 . HIS 95 95 27912 1 . ILE 96 96 27912 1 . PRO 97 97 27912 1 . THR 98 98 27912 1 . PRO 99 99 27912 1 . GLN 100 100 27912 1 . ASP 101 101 27912 1 . LEU 102 102 27912 1 . PRO 103 103 27912 1 . GLN 104 104 27912 1 . ARG 105 105 27912 1 . LYS 106 106 27912 1 . PRO 107 107 27912 1 . SER 108 108 27912 1 . LEU 109 109 27912 1 . VAL 110 110 27912 1 . ALA 111 111 27912 1 . SER 112 112 27912 1 . LYS 113 113 27912 1 . LEU 114 114 27912 1 . ALA 115 115 27912 1 . GLY 116 116 27912 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 27912 _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 $ARPP-19 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ARPP19 . 27912 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 27912 _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 $ARPP-19 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-Gold . . . . . 'pGEX4T3 (modified)' . . 'TEV cleavage site and NcoI restriction site are introduced in the modified vector.' 27912 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27912 _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 ARPP-19 '[U-98% 15N]' . . 1 $ARPP-19 . . 0.7 . . mM . . . . 27912 1 2 NaH2PO4 'natural abundance' . . . . . . 50 . . mM . . . . 27912 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27912 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 ARPP-19 '[U-98% 13C; U-98% 15N]' . . 1 $ARPP-19 . . 0.7 . . mM . . . . 27912 2 2 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 27912 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27912 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details ; 50 mM of NaH2PO4 100 mM of KCl ; 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' 150 . mM 27912 1 pH 6.5 . pH 27912 1 pressure 1 . atm 27912 1 temperature 298 . K 27912 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27912 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details 'NMRFAM-SPARKY 1.2 powered by Sparky 3.115' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27912 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27912 1 . 'peak picking' 27912 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 27912 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance III HD 800 MHz spectrometer equipped with 5-mm 1H, 13C, 15N triple resonance 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 27912 _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 'Bruker Avance III HD 800 MHz spectrometer equipped with 5-mm 1H, 13C, 15N triple resonance TCI CryoProbe' . . 27912 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 27912 _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 . . . . . . . . . . . . . . . . 27912 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 1 5 '3D i(HCA)CO(CA)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 1 6 '3D iHA(CA)NCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 1 7 '3D HA(CA)CON' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 1 8 '3D HA(CA)CON(CA)HA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27912 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 27912 _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 . . . . . 27912 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27912 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27912 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 27912 _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' . . . 27912 1 2 '3D HNCACB' . . . 27912 1 3 '3D CBCA(CO)NH' . . . 27912 1 4 '3D HNCO' . . . 27912 1 5 '3D i(HCA)CO(CA)NH' . . . 27912 1 6 '3D iHA(CA)NCO' . . . 27912 1 7 '3D HA(CA)CON' . . . 27912 1 8 '3D HA(CA)CON(CA)HA' . . . 27912 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27912 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 5 5 MET H H 1 8.085 0.001 . 1 . . . . . 1 MET H . 27912 1 2 . 1 . 1 5 5 MET HA H 1 4.371 0.000 . 1 . . . . . 1 MET HA . 27912 1 3 . 1 . 1 5 5 MET C C 13 176.249 0.019 . 1 . . . . . 1 MET C . 27912 1 4 . 1 . 1 5 5 MET CA C 13 55.441 0.038 . 1 . . . . . 1 MET CA . 27912 1 5 . 1 . 1 5 5 MET CB C 13 32.911 0.052 . 1 . . . . . 1 MET CB . 27912 1 6 . 1 . 1 5 5 MET N N 15 119.838 0.025 . 1 . . . . . 1 MET N . 27912 1 7 . 1 . 1 6 6 SER H H 1 8.223 0.001 . 1 . . . . . 2 SER H . 27912 1 8 . 1 . 1 6 6 SER HA H 1 4.293 0.002 . 1 . . . . . 2 SER HA . 27912 1 9 . 1 . 1 6 6 SER C C 13 173.942 0.007 . 1 . . . . . 2 SER C . 27912 1 10 . 1 . 1 6 6 SER CA C 13 58.262 0.027 . 1 . . . . . 2 SER CA . 27912 1 11 . 1 . 1 6 6 SER CB C 13 63.698 0.005 . 1 . . . . . 2 SER CB . 27912 1 12 . 1 . 1 6 6 SER N N 15 116.975 0.020 . 1 . . . . . 2 SER N . 27912 1 13 . 1 . 1 7 7 ALA H H 1 8.186 0.001 . 1 . . . . . 3 ALA H . 27912 1 14 . 1 . 1 7 7 ALA HA H 1 4.188 0.001 . 1 . . . . . 3 ALA HA . 27912 1 15 . 1 . 1 7 7 ALA C C 13 177.304 0.006 . 1 . . . . . 3 ALA C . 27912 1 16 . 1 . 1 7 7 ALA CA C 13 52.308 0.002 . 1 . . . . . 3 ALA CA . 27912 1 17 . 1 . 1 7 7 ALA CB C 13 19.312 0.037 . 1 . . . . . 3 ALA CB . 27912 1 18 . 1 . 1 7 7 ALA N N 15 125.731 0.008 . 1 . . . . . 3 ALA N . 27912 1 19 . 1 . 1 8 8 GLU H H 1 8.180 0.001 . 1 . . . . . 4 GLU H . 27912 1 20 . 1 . 1 8 8 GLU HA H 1 4.107 0.000 . 1 . . . . . 4 GLU HA . 27912 1 21 . 1 . 1 8 8 GLU C C 13 176.111 0.003 . 1 . . . . . 4 GLU C . 27912 1 22 . 1 . 1 8 8 GLU CA C 13 56.438 0.012 . 1 . . . . . 4 GLU CA . 27912 1 23 . 1 . 1 8 8 GLU CB C 13 30.173 0.025 . 1 . . . . . 4 GLU CB . 27912 1 24 . 1 . 1 8 8 GLU N N 15 120.013 0.008 . 1 . . . . . 4 GLU N . 27912 1 25 . 1 . 1 9 9 VAL H H 1 8.025 0.001 . 1 . . . . . 5 VAL H . 27912 1 26 . 1 . 1 9 9 VAL HA H 1 4.271 0.000 . 1 . . . . . 5 VAL HA . 27912 1 27 . 1 . 1 9 9 VAL C C 13 174.264 0.005 . 1 . . . . . 5 VAL C . 27912 1 28 . 1 . 1 9 9 VAL CA C 13 59.649 0.000 . 1 . . . . . 5 VAL CA . 27912 1 29 . 1 . 1 9 9 VAL CB C 13 32.473 0.000 . 1 . . . . . 5 VAL CB . 27912 1 30 . 1 . 1 9 9 VAL N N 15 122.455 0.024 . 1 . . . . . 5 VAL N . 27912 1 31 . 1 . 1 10 10 PRO HA H 1 4.248 0.000 . 1 . . . . . 6 PRO HA . 27912 1 32 . 1 . 1 10 10 PRO C C 13 176.845 0.003 . 1 . . . . . 6 PRO C . 27912 1 33 . 1 . 1 10 10 PRO CA C 13 63.055 0.013 . 1 . . . . . 6 PRO CA . 27912 1 34 . 1 . 1 10 10 PRO CB C 13 31.997 0.001 . 1 . . . . . 6 PRO CB . 27912 1 35 . 1 . 1 10 10 PRO N N 15 139.180 0.001 . 1 . . . . . 6 PRO N . 27912 1 36 . 1 . 1 11 11 GLU H H 1 8.358 0.000 . 1 . . . . . 7 GLU H . 27912 1 37 . 1 . 1 11 11 GLU HA H 1 4.043 0.001 . 1 . . . . . 7 GLU HA . 27912 1 38 . 1 . 1 11 11 GLU C C 13 176.250 0.003 . 1 . . . . . 7 GLU C . 27912 1 39 . 1 . 1 11 11 GLU CA C 13 56.729 0.034 . 1 . . . . . 7 GLU CA . 27912 1 40 . 1 . 1 11 11 GLU CB C 13 30.070 0.022 . 1 . . . . . 7 GLU CB . 27912 1 41 . 1 . 1 11 11 GLU N N 15 121.128 0.006 . 1 . . . . . 7 GLU N . 27912 1 42 . 1 . 1 12 12 ALA H H 1 8.164 0.002 . 1 . . . . . 8 ALA H . 27912 1 43 . 1 . 1 12 12 ALA HA H 1 4.133 0.001 . 1 . . . . . 8 ALA HA . 27912 1 44 . 1 . 1 12 12 ALA C C 13 177.343 0.005 . 1 . . . . . 8 ALA C . 27912 1 45 . 1 . 1 12 12 ALA CA C 13 52.429 0.013 . 1 . . . . . 8 ALA CA . 27912 1 46 . 1 . 1 12 12 ALA CB C 13 19.239 0.015 . 1 . . . . . 8 ALA CB . 27912 1 47 . 1 . 1 12 12 ALA N N 15 125.141 0.023 . 1 . . . . . 8 ALA N . 27912 1 48 . 1 . 1 13 13 ALA H H 1 8.125 0.001 . 1 . . . . . 9 ALA H . 27912 1 49 . 1 . 1 13 13 ALA HA H 1 4.174 0.001 . 1 . . . . . 9 ALA HA . 27912 1 50 . 1 . 1 13 13 ALA C C 13 177.761 0.006 . 1 . . . . . 9 ALA C . 27912 1 51 . 1 . 1 13 13 ALA CA C 13 52.436 0.029 . 1 . . . . . 9 ALA CA . 27912 1 52 . 1 . 1 13 13 ALA CB C 13 19.206 0.016 . 1 . . . . . 9 ALA CB . 27912 1 53 . 1 . 1 13 13 ALA N N 15 123.318 0.007 . 1 . . . . . 9 ALA N . 27912 1 54 . 1 . 1 14 14 SER H H 1 8.142 0.001 . 1 . . . . . 10 SER H . 27912 1 55 . 1 . 1 14 14 SER HA H 1 4.274 0.002 . 1 . . . . . 10 SER HA . 27912 1 56 . 1 . 1 14 14 SER C C 13 174.456 0.004 . 1 . . . . . 10 SER C . 27912 1 57 . 1 . 1 14 14 SER CA C 13 58.120 0.035 . 1 . . . . . 10 SER CA . 27912 1 58 . 1 . 1 14 14 SER CB C 13 63.893 0.016 . 1 . . . . . 10 SER CB . 27912 1 59 . 1 . 1 14 14 SER N N 15 115.246 0.007 . 1 . . . . . 10 SER N . 27912 1 60 . 1 . 1 15 15 ALA H H 1 8.289 0.001 . 1 . . . . . 11 ALA H . 27912 1 61 . 1 . 1 15 15 ALA HA H 1 4.151 0.002 . 1 . . . . . 11 ALA HA . 27912 1 62 . 1 . 1 15 15 ALA C C 13 178.146 0.010 . 1 . . . . . 11 ALA C . 27912 1 63 . 1 . 1 15 15 ALA CA C 13 52.939 0.037 . 1 . . . . . 11 ALA CA . 27912 1 64 . 1 . 1 15 15 ALA CB C 13 18.949 0.029 . 1 . . . . . 11 ALA CB . 27912 1 65 . 1 . 1 15 15 ALA N N 15 125.917 0.012 . 1 . . . . . 11 ALA N . 27912 1 66 . 1 . 1 16 16 GLU H H 1 8.215 0.001 . 1 . . . . . 12 GLU H . 27912 1 67 . 1 . 1 16 16 GLU HA H 1 4.047 0.001 . 1 . . . . . 12 GLU HA . 27912 1 68 . 1 . 1 16 16 GLU C C 13 176.895 0.006 . 1 . . . . . 12 GLU C . 27912 1 69 . 1 . 1 16 16 GLU CA C 13 57.046 0.000 . 1 . . . . . 12 GLU CA . 27912 1 70 . 1 . 1 16 16 GLU CB C 13 29.908 0.000 . 1 . . . . . 12 GLU CB . 27912 1 71 . 1 . 1 16 16 GLU N N 15 119.407 0.013 . 1 . . . . . 12 GLU N . 27912 1 72 . 1 . 1 17 17 GLU H H 1 8.123 0.000 . 1 . . . . . 13 GLU H . 27912 1 73 . 1 . 1 17 17 GLU HA H 1 4.056 0.001 . 1 . . . . . 13 GLU HA . 27912 1 74 . 1 . 1 17 17 GLU C C 13 176.705 0.003 . 1 . . . . . 13 GLU C . 27912 1 75 . 1 . 1 17 17 GLU N N 15 121.515 0.011 . 1 . . . . . 13 GLU N . 27912 1 76 . 1 . 1 18 18 GLN H H 1 8.213 0.001 . 1 . . . . . 14 GLN H . 27912 1 77 . 1 . 1 18 18 GLN C C 13 176.106 0.005 . 1 . . . . . 14 GLN C . 27912 1 78 . 1 . 1 18 18 GLN CA C 13 56.130 0.015 . 1 . . . . . 14 GLN CA . 27912 1 79 . 1 . 1 18 18 GLN CB C 13 29.011 0.013 . 1 . . . . . 14 GLN CB . 27912 1 80 . 1 . 1 18 18 GLN N N 15 121.199 0.001 . 1 . . . . . 14 GLN N . 27912 1 81 . 1 . 1 19 19 LYS H H 1 8.079 0.002 . 1 . . . . . 15 LYS H . 27912 1 82 . 1 . 1 19 19 LYS HA H 1 4.127 0.002 . 1 . . . . . 15 LYS HA . 27912 1 83 . 1 . 1 19 19 LYS C C 13 176.699 0.022 . 1 . . . . . 15 LYS C . 27912 1 84 . 1 . 1 19 19 LYS CA C 13 56.608 0.000 . 1 . . . . . 15 LYS CA . 27912 1 85 . 1 . 1 19 19 LYS CB C 13 33.019 0.000 . 1 . . . . . 15 LYS CB . 27912 1 86 . 1 . 1 19 19 LYS N N 15 122.441 0.027 . 1 . . . . . 15 LYS N . 27912 1 87 . 1 . 1 20 20 GLU H H 1 8.226 0.001 . 1 . . . . . 16 GLU H . 27912 1 88 . 1 . 1 20 20 GLU HA H 1 4.085 0.001 . 1 . . . . . 16 GLU HA . 27912 1 89 . 1 . 1 20 20 GLU C C 13 176.671 0.007 . 1 . . . . . 16 GLU C . 27912 1 90 . 1 . 1 20 20 GLU CA C 13 56.814 0.021 . 1 . . . . . 16 GLU CA . 27912 1 91 . 1 . 1 20 20 GLU CB C 13 29.917 0.058 . 1 . . . . . 16 GLU CB . 27912 1 92 . 1 . 1 20 20 GLU N N 15 121.186 0.026 . 1 . . . . . 16 GLU N . 27912 1 93 . 1 . 1 21 21 MET H H 1 8.149 0.002 . 1 . . . . . 17 MET H . 27912 1 94 . 1 . 1 21 21 MET HA H 1 4.279 0.002 . 1 . . . . . 17 MET HA . 27912 1 95 . 1 . 1 21 21 MET C C 13 176.400 0.009 . 1 . . . . . 17 MET C . 27912 1 96 . 1 . 1 21 21 MET CA C 13 55.643 0.007 . 1 . . . . . 17 MET CA . 27912 1 97 . 1 . 1 21 21 MET CB C 13 32.838 0.020 . 1 . . . . . 17 MET CB . 27912 1 98 . 1 . 1 21 21 MET N N 15 120.489 0.018 . 1 . . . . . 17 MET N . 27912 1 99 . 1 . 1 22 22 GLU H H 1 8.194 0.000 . 1 . . . . . 18 GLU H . 27912 1 100 . 1 . 1 22 22 GLU HA H 1 4.079 0.003 . 1 . . . . . 18 GLU HA . 27912 1 101 . 1 . 1 22 22 GLU C C 13 176.228 0.011 . 1 . . . . . 18 GLU C . 27912 1 102 . 1 . 1 22 22 GLU CA C 13 56.837 0.032 . 1 . . . . . 18 GLU CA . 27912 1 103 . 1 . 1 22 22 GLU CB C 13 30.233 0.029 . 1 . . . . . 18 GLU CB . 27912 1 104 . 1 . 1 22 22 GLU N N 15 121.705 0.017 . 1 . . . . . 18 GLU N . 27912 1 105 . 1 . 1 23 23 ASP H H 1 8.230 0.003 . 1 . . . . . 19 ASP H . 27912 1 106 . 1 . 1 23 23 ASP HA H 1 4.417 0.000 . 1 . . . . . 19 ASP HA . 27912 1 107 . 1 . 1 23 23 ASP C C 13 176.082 0.024 . 1 . . . . . 19 ASP C . 27912 1 108 . 1 . 1 23 23 ASP CA C 13 54.353 0.000 . 1 . . . . . 19 ASP CA . 27912 1 109 . 1 . 1 23 23 ASP CB C 13 40.874 0.000 . 1 . . . . . 19 ASP CB . 27912 1 110 . 1 . 1 23 23 ASP N N 15 121.174 0.019 . 1 . . . . . 19 ASP N . 27912 1 111 . 1 . 1 24 24 LYS H H 1 7.989 0.002 . 1 . . . . . 20 LYS H . 27912 1 112 . 1 . 1 24 24 LYS HA H 1 4.170 0.001 . 1 . . . . . 20 LYS HA . 27912 1 113 . 1 . 1 24 24 LYS C C 13 176.492 0.007 . 1 . . . . . 20 LYS C . 27912 1 114 . 1 . 1 24 24 LYS CA C 13 56.936 0.013 . 1 . . . . . 20 LYS CA . 27912 1 115 . 1 . 1 24 24 LYS CB C 13 32.959 0.088 . 1 . . . . . 20 LYS CB . 27912 1 116 . 1 . 1 24 24 LYS N N 15 121.102 0.023 . 1 . . . . . 20 LYS N . 27912 1 117 . 1 . 1 25 25 VAL H H 1 7.985 0.003 . 1 . . . . . 21 VAL H . 27912 1 118 . 1 . 1 25 25 VAL HA H 1 3.989 0.001 . 1 . . . . . 21 VAL HA . 27912 1 119 . 1 . 1 25 25 VAL C C 13 176.327 0.005 . 1 . . . . . 21 VAL C . 27912 1 120 . 1 . 1 25 25 VAL CA C 13 62.476 0.007 . 1 . . . . . 21 VAL CA . 27912 1 121 . 1 . 1 25 25 VAL CB C 13 32.593 0.049 . 1 . . . . . 21 VAL CB . 27912 1 122 . 1 . 1 25 25 VAL N N 15 120.927 0.073 . 1 . . . . . 21 VAL N . 27912 1 123 . 1 . 1 26 26 THR H H 1 8.109 0.002 . 1 . . . . . 22 THR H . 27912 1 124 . 1 . 1 26 26 THR HA H 1 4.195 0.000 . 1 . . . . . 22 THR HA . 27912 1 125 . 1 . 1 26 26 THR C C 13 174.111 0.005 . 1 . . . . . 22 THR C . 27912 1 126 . 1 . 1 26 26 THR CA C 13 61.896 0.034 . 1 . . . . . 22 THR CA . 27912 1 127 . 1 . 1 26 26 THR CB C 13 69.637 0.015 . 1 . . . . . 22 THR CB . 27912 1 128 . 1 . 1 26 26 THR N N 15 118.236 0.021 . 1 . . . . . 22 THR N . 27912 1 129 . 1 . 1 27 27 SER H H 1 8.178 0.006 . 1 . . . . . 23 SER H . 27912 1 130 . 1 . 1 27 27 SER C C 13 172.973 0.001 . 1 . . . . . 23 SER C . 27912 1 131 . 1 . 1 27 27 SER CA C 13 57.675 0.000 . 1 . . . . . 23 SER CA . 27912 1 132 . 1 . 1 27 27 SER CB C 13 63.217 0.000 . 1 . . . . . 23 SER CB . 27912 1 133 . 1 . 1 27 27 SER N N 15 119.501 0.099 . 1 . . . . . 23 SER N . 27912 1 134 . 1 . 1 28 28 PRO HA H 1 4.249 0.001 . 1 . . . . . 24 PRO HA . 27912 1 135 . 1 . 1 28 28 PRO C C 13 177.575 0.011 . 1 . . . . . 24 PRO C . 27912 1 136 . 1 . 1 28 28 PRO CA C 13 63.931 0.026 . 1 . . . . . 24 PRO CA . 27912 1 137 . 1 . 1 28 28 PRO CB C 13 31.834 0.004 . 1 . . . . . 24 PRO CB . 27912 1 138 . 1 . 1 28 28 PRO N N 15 137.979 0.003 . 1 . . . . . 24 PRO N . 27912 1 139 . 1 . 1 29 29 GLU H H 1 8.474 0.001 . 1 . . . . . 25 GLU H . 27912 1 140 . 1 . 1 29 29 GLU HA H 1 4.045 0.000 . 1 . . . . . 25 GLU HA . 27912 1 141 . 1 . 1 29 29 GLU C C 13 177.364 0.019 . 1 . . . . . 25 GLU C . 27912 1 142 . 1 . 1 29 29 GLU CA C 13 57.689 0.029 . 1 . . . . . 25 GLU CA . 27912 1 143 . 1 . 1 29 29 GLU CB C 13 29.484 0.012 . 1 . . . . . 25 GLU CB . 27912 1 144 . 1 . 1 29 29 GLU N N 15 119.762 0.015 . 1 . . . . . 25 GLU N . 27912 1 145 . 1 . 1 30 30 LYS H H 1 7.985 0.003 . 1 . . . . . 26 LYS H . 27912 1 146 . 1 . 1 30 30 LYS HA H 1 4.109 0.001 . 1 . . . . . 26 LYS HA . 27912 1 147 . 1 . 1 30 30 LYS C C 13 177.348 0.014 . 1 . . . . . 26 LYS C . 27912 1 148 . 1 . 1 30 30 LYS CA C 13 56.790 0.033 . 1 . . . . . 26 LYS CA . 27912 1 149 . 1 . 1 30 30 LYS CB C 13 32.496 0.034 . 1 . . . . . 26 LYS CB . 27912 1 150 . 1 . 1 30 30 LYS N N 15 121.740 0.027 . 1 . . . . . 26 LYS N . 27912 1 151 . 1 . 1 31 31 ALA H H 1 8.118 0.001 . 1 . . . . . 27 ALA H . 27912 1 152 . 1 . 1 31 31 ALA HA H 1 4.077 0.001 . 1 . . . . . 27 ALA HA . 27912 1 153 . 1 . 1 31 31 ALA C C 13 178.927 0.021 . 1 . . . . . 27 ALA C . 27912 1 154 . 1 . 1 31 31 ALA CA C 13 53.563 0.099 . 1 . . . . . 27 ALA CA . 27912 1 155 . 1 . 1 31 31 ALA CB C 13 18.656 0.032 . 1 . . . . . 27 ALA CB . 27912 1 156 . 1 . 1 31 31 ALA N N 15 124.643 0.028 . 1 . . . . . 27 ALA N . 27912 1 157 . 1 . 1 32 32 GLU H H 1 8.194 0.002 . 1 . . . . . 28 GLU H . 27912 1 158 . 1 . 1 32 32 GLU HA H 1 4.011 0.002 . 1 . . . . . 28 GLU HA . 27912 1 159 . 1 . 1 32 32 GLU C C 13 177.691 0.008 . 1 . . . . . 28 GLU C . 27912 1 160 . 1 . 1 32 32 GLU CA C 13 57.673 0.019 . 1 . . . . . 28 GLU CA . 27912 1 161 . 1 . 1 32 32 GLU CB C 13 29.577 0.000 . 1 . . . . . 28 GLU CB . 27912 1 162 . 1 . 1 32 32 GLU N N 15 119.217 0.030 . 1 . . . . . 28 GLU N . 27912 1 163 . 1 . 1 33 33 GLU H H 1 8.026 0.002 . 1 . . . . . 29 GLU H . 27912 1 164 . 1 . 1 33 33 GLU HA H 1 3.954 0.002 . 1 . . . . . 29 GLU HA . 27912 1 165 . 1 . 1 33 33 GLU C C 13 177.469 0.016 . 1 . . . . . 29 GLU C . 27912 1 166 . 1 . 1 33 33 GLU CA C 13 58.105 0.036 . 1 . . . . . 29 GLU CA . 27912 1 167 . 1 . 1 33 33 GLU CB C 13 29.735 0.019 . 1 . . . . . 29 GLU CB . 27912 1 168 . 1 . 1 33 33 GLU N N 15 120.906 0.026 . 1 . . . . . 29 GLU N . 27912 1 169 . 1 . 1 34 34 ALA H H 1 7.936 0.001 . 1 . . . . . 30 ALA H . 27912 1 170 . 1 . 1 34 34 ALA HA H 1 4.015 0.002 . 1 . . . . . 30 ALA HA . 27912 1 171 . 1 . 1 34 34 ALA C C 13 179.120 0.023 . 1 . . . . . 30 ALA C . 27912 1 172 . 1 . 1 34 34 ALA CA C 13 53.877 0.016 . 1 . . . . . 30 ALA CA . 27912 1 173 . 1 . 1 34 34 ALA CB C 13 18.493 0.039 . 1 . . . . . 30 ALA CB . 27912 1 174 . 1 . 1 34 34 ALA N N 15 122.506 0.020 . 1 . . . . . 30 ALA N . 27912 1 175 . 1 . 1 35 35 LYS H H 1 7.758 0.001 . 1 . . . . . 31 LYS H . 27912 1 176 . 1 . 1 35 35 LYS HA H 1 4.002 0.000 . 1 . . . . . 31 LYS HA . 27912 1 177 . 1 . 1 35 35 LYS C C 13 177.686 0.018 . 1 . . . . . 31 LYS C . 27912 1 178 . 1 . 1 35 35 LYS CA C 13 57.623 0.014 . 1 . . . . . 31 LYS CA . 27912 1 179 . 1 . 1 35 35 LYS CB C 13 32.500 0.023 . 1 . . . . . 31 LYS CB . 27912 1 180 . 1 . 1 35 35 LYS N N 15 118.730 0.009 . 1 . . . . . 31 LYS N . 27912 1 181 . 1 . 1 36 36 LEU H H 1 7.759 0.001 . 1 . . . . . 32 LEU H . 27912 1 182 . 1 . 1 36 36 LEU HA H 1 4.067 0.002 . 1 . . . . . 32 LEU HA . 27912 1 183 . 1 . 1 36 36 LEU C C 13 178.045 0.005 . 1 . . . . . 32 LEU C . 27912 1 184 . 1 . 1 36 36 LEU CA C 13 56.004 0.153 . 1 . . . . . 32 LEU CA . 27912 1 185 . 1 . 1 36 36 LEU CB C 13 41.907 0.025 . 1 . . . . . 32 LEU CB . 27912 1 186 . 1 . 1 36 36 LEU N N 15 120.817 0.014 . 1 . . . . . 32 LEU N . 27912 1 187 . 1 . 1 37 37 LYS H H 1 7.841 0.005 . 1 . . . . . 33 LYS H . 27912 1 188 . 1 . 1 37 37 LYS HA H 1 3.998 0.001 . 1 . . . . . 33 LYS HA . 27912 1 189 . 1 . 1 37 37 LYS C C 13 176.710 0.025 . 1 . . . . . 33 LYS C . 27912 1 190 . 1 . 1 37 37 LYS CA C 13 57.026 0.028 . 1 . . . . . 33 LYS CA . 27912 1 191 . 1 . 1 37 37 LYS CB C 13 32.554 0.017 . 1 . . . . . 33 LYS CB . 27912 1 192 . 1 . 1 37 37 LYS N N 15 119.997 0.068 . 1 . . . . . 33 LYS N . 27912 1 193 . 1 . 1 38 38 ALA H H 1 7.682 0.002 . 1 . . . . . 34 ALA H . 27912 1 194 . 1 . 1 38 38 ALA HA H 1 4.053 0.001 . 1 . . . . . 34 ALA HA . 27912 1 195 . 1 . 1 38 38 ALA C C 13 177.550 0.012 . 1 . . . . . 34 ALA C . 27912 1 196 . 1 . 1 38 38 ALA CA C 13 52.705 0.018 . 1 . . . . . 34 ALA CA . 27912 1 197 . 1 . 1 38 38 ALA CB C 13 18.850 0.024 . 1 . . . . . 34 ALA CB . 27912 1 198 . 1 . 1 38 38 ALA N N 15 122.367 0.042 . 1 . . . . . 34 ALA N . 27912 1 199 . 1 . 1 39 39 ARG H H 1 7.740 0.005 . 1 . . . . . 35 ARG H . 27912 1 200 . 1 . 1 39 39 ARG HA H 1 4.002 0.002 . 1 . . . . . 35 ARG HA . 27912 1 201 . 1 . 1 39 39 ARG C C 13 175.603 0.003 . 1 . . . . . 35 ARG C . 27912 1 202 . 1 . 1 39 39 ARG CA C 13 56.362 0.033 . 1 . . . . . 35 ARG CA . 27912 1 203 . 1 . 1 39 39 ARG CB C 13 30.830 0.030 . 1 . . . . . 35 ARG CB . 27912 1 204 . 1 . 1 39 39 ARG N N 15 118.771 0.043 . 1 . . . . . 35 ARG N . 27912 1 205 . 1 . 1 40 40 TYR H H 1 7.849 0.003 . 1 . . . . . 36 TYR H . 27912 1 206 . 1 . 1 40 40 TYR HA H 1 4.748 0.001 . 1 . . . . . 36 TYR HA . 27912 1 207 . 1 . 1 40 40 TYR C C 13 173.793 0.012 . 1 . . . . . 36 TYR C . 27912 1 208 . 1 . 1 40 40 TYR CA C 13 58.816 0.000 . 1 . . . . . 36 TYR CA . 27912 1 209 . 1 . 1 40 40 TYR CB C 13 38.158 0.000 . 1 . . . . . 36 TYR CB . 27912 1 210 . 1 . 1 40 40 TYR N N 15 119.787 0.082 . 1 . . . . . 36 TYR N . 27912 1 211 . 1 . 1 41 41 PRO HA H 1 4.247 0.001 . 1 . . . . . 37 PRO HA . 27912 1 212 . 1 . 1 41 41 PRO C C 13 176.747 0.010 . 1 . . . . . 37 PRO C . 27912 1 213 . 1 . 1 41 41 PRO CA C 13 63.767 0.000 . 1 . . . . . 37 PRO CA . 27912 1 214 . 1 . 1 41 41 PRO CB C 13 31.987 0.000 . 1 . . . . . 37 PRO CB . 27912 1 215 . 1 . 1 41 41 PRO N N 15 136.409 0.019 . 1 . . . . . 37 PRO N . 27912 1 216 . 1 . 1 42 42 HIS H H 1 8.150 0.001 . 1 . . . . . 38 HIS H . 27912 1 217 . 1 . 1 42 42 HIS HA H 1 4.486 0.000 . 1 . . . . . 38 HIS HA . 27912 1 218 . 1 . 1 42 42 HIS C C 13 175.408 0.007 . 1 . . . . . 38 HIS C . 27912 1 219 . 1 . 1 42 42 HIS CA C 13 56.105 0.009 . 1 . . . . . 38 HIS CA . 27912 1 220 . 1 . 1 42 42 HIS CB C 13 30.004 0.013 . 1 . . . . . 38 HIS CB . 27912 1 221 . 1 . 1 42 42 HIS N N 15 118.244 0.026 . 1 . . . . . 38 HIS N . 27912 1 222 . 1 . 1 43 43 LEU H H 1 7.909 0.004 . 1 . . . . . 39 LEU H . 27912 1 223 . 1 . 1 43 43 LEU HA H 1 4.153 0.001 . 1 . . . . . 39 LEU HA . 27912 1 224 . 1 . 1 43 43 LEU C C 13 177.626 0.021 . 1 . . . . . 39 LEU C . 27912 1 225 . 1 . 1 43 43 LEU CA C 13 55.431 0.047 . 1 . . . . . 39 LEU CA . 27912 1 226 . 1 . 1 43 43 LEU CB C 13 42.025 0.009 . 1 . . . . . 39 LEU CB . 27912 1 227 . 1 . 1 43 43 LEU N N 15 123.081 0.030 . 1 . . . . . 39 LEU N . 27912 1 228 . 1 . 1 44 44 GLY H H 1 8.247 0.001 . 1 . . . . . 40 GLY H . 27912 1 229 . 1 . 1 44 44 GLY HA2 H 1 3.778 0.000 . 1 . . . . . 40 GLY HA . 27912 1 230 . 1 . 1 44 44 GLY HA3 H 1 3.778 0.000 . 1 . . . . . 40 GLY HA . 27912 1 231 . 1 . 1 44 44 GLY C C 13 173.827 0.003 . 1 . . . . . 40 GLY C . 27912 1 232 . 1 . 1 44 44 GLY CA C 13 45.206 0.003 . 1 . . . . . 40 GLY CA . 27912 1 233 . 1 . 1 44 44 GLY N N 15 109.242 0.040 . 1 . . . . . 40 GLY N . 27912 1 234 . 1 . 1 45 45 GLN H H 1 7.966 0.002 . 1 . . . . . 41 GLN H . 27912 1 235 . 1 . 1 45 45 GLN HA H 1 4.178 0.001 . 1 . . . . . 41 GLN HA . 27912 1 236 . 1 . 1 45 45 GLN C C 13 175.643 0.008 . 1 . . . . . 41 GLN C . 27912 1 237 . 1 . 1 45 45 GLN CA C 13 55.469 0.028 . 1 . . . . . 41 GLN CA . 27912 1 238 . 1 . 1 45 45 GLN CB C 13 29.537 0.051 . 1 . . . . . 41 GLN CB . 27912 1 239 . 1 . 1 45 45 GLN N N 15 119.411 0.024 . 1 . . . . . 41 GLN N . 27912 1 240 . 1 . 1 46 46 LYS H H 1 8.253 0.004 . 1 . . . . . 42 LYS H . 27912 1 241 . 1 . 1 46 46 LYS HA H 1 4.404 0.002 . 1 . . . . . 42 LYS HA . 27912 1 242 . 1 . 1 46 46 LYS C C 13 174.414 0.006 . 1 . . . . . 42 LYS C . 27912 1 243 . 1 . 1 46 46 LYS CA C 13 54.193 0.000 . 1 . . . . . 42 LYS CA . 27912 1 244 . 1 . 1 46 46 LYS CB C 13 32.329 0.000 . 1 . . . . . 42 LYS CB . 27912 1 245 . 1 . 1 46 46 LYS N N 15 123.846 0.051 . 1 . . . . . 42 LYS N . 27912 1 246 . 1 . 1 47 47 PRO HA H 1 4.217 0.001 . 1 . . . . . 43 PRO HA . 27912 1 247 . 1 . 1 47 47 PRO C C 13 177.354 0.008 . 1 . . . . . 43 PRO C . 27912 1 248 . 1 . 1 47 47 PRO CA C 13 63.331 0.014 . 1 . . . . . 43 PRO CA . 27912 1 249 . 1 . 1 47 47 PRO CB C 13 31.934 0.036 . 1 . . . . . 43 PRO CB . 27912 1 250 . 1 . 1 47 47 PRO N N 15 137.483 0.002 . 1 . . . . . 43 PRO N . 27912 1 251 . 1 . 1 48 48 GLY H H 1 7.847 1.426 . 1 . . . . . 44 GLY H . 27912 1 252 . 1 . 1 48 48 GLY HA2 H 1 3.811 0.000 . 1 . . . . . 44 GLY HA . 27912 1 253 . 1 . 1 48 48 GLY HA3 H 1 3.811 0.000 . 1 . . . . . 44 GLY HA . 27912 1 254 . 1 . 1 48 48 GLY C C 13 174.683 0.012 . 1 . . . . . 44 GLY C . 27912 1 255 . 1 . 1 48 48 GLY CA C 13 45.186 0.006 . 1 . . . . . 44 GLY CA . 27912 1 256 . 1 . 1 48 48 GLY N N 15 109.730 0.021 . 1 . . . . . 44 GLY N . 27912 1 257 . 1 . 1 49 49 GLY H H 1 8.170 0.004 . 1 . . . . . 45 GLY H . 27912 1 258 . 1 . 1 49 49 GLY HA2 H 1 3.873 0.000 . 1 . . . . . 45 GLY HA . 27912 1 259 . 1 . 1 49 49 GLY HA3 H 1 3.873 0.000 . 1 . . . . . 45 GLY HA . 27912 1 260 . 1 . 1 49 49 GLY C C 13 174.429 0.026 . 1 . . . . . 45 GLY C . 27912 1 261 . 1 . 1 49 49 GLY CA C 13 45.245 0.000 . 1 . . . . . 45 GLY CA . 27912 1 262 . 1 . 1 49 49 GLY N N 15 108.566 0.047 . 1 . . . . . 45 GLY N . 27912 1 263 . 1 . 1 50 50 SER HA H 1 4.266 0.002 . 1 . . . . . 46 SER HA . 27912 1 264 . 1 . 1 50 50 SER C C 13 174.680 0.019 . 1 . . . . . 46 SER C . 27912 1 265 . 1 . 1 50 50 SER CA C 13 58.698 0.000 . 1 . . . . . 46 SER CA . 27912 1 266 . 1 . 1 50 50 SER CB C 13 63.696 0.000 . 1 . . . . . 46 SER CB . 27912 1 267 . 1 . 1 50 50 SER N N 15 115.415 0.013 . 1 . . . . . 46 SER N . 27912 1 268 . 1 . 1 51 51 ASP H H 1 8.311 0.001 . 1 . . . . . 47 ASP H . 27912 1 269 . 1 . 1 51 51 ASP HA H 1 4.375 0.002 . 1 . . . . . 47 ASP HA . 27912 1 270 . 1 . 1 51 51 ASP C C 13 176.482 0.031 . 1 . . . . . 47 ASP C . 27912 1 271 . 1 . 1 51 51 ASP CA C 13 55.067 0.027 . 1 . . . . . 47 ASP CA . 27912 1 272 . 1 . 1 51 51 ASP CB C 13 40.753 0.008 . 1 . . . . . 47 ASP CB . 27912 1 273 . 1 . 1 51 51 ASP N N 15 122.294 0.022 . 1 . . . . . 47 ASP N . 27912 1 274 . 1 . 1 52 52 PHE H H 1 7.871 0.002 . 1 . . . . . 48 PHE H . 27912 1 275 . 1 . 1 52 52 PHE HA H 1 4.300 0.002 . 1 . . . . . 48 PHE HA . 27912 1 276 . 1 . 1 52 52 PHE C C 13 176.174 0.039 . 1 . . . . . 48 PHE C . 27912 1 277 . 1 . 1 52 52 PHE CA C 13 58.852 0.030 . 1 . . . . . 48 PHE CA . 27912 1 278 . 1 . 1 52 52 PHE CB C 13 39.004 0.010 . 1 . . . . . 48 PHE CB . 27912 1 279 . 1 . 1 52 52 PHE N N 15 119.634 0.007 . 1 . . . . . 48 PHE N . 27912 1 280 . 1 . 1 53 53 LEU H H 1 7.785 0.002 . 1 . . . . . 49 LEU H . 27912 1 281 . 1 . 1 53 53 LEU HA H 1 4.016 0.001 . 1 . . . . . 49 LEU HA . 27912 1 282 . 1 . 1 53 53 LEU C C 13 177.562 0.055 . 1 . . . . . 49 LEU C . 27912 1 283 . 1 . 1 53 53 LEU CA C 13 55.820 0.000 . 1 . . . . . 49 LEU CA . 27912 1 284 . 1 . 1 53 53 LEU CB C 13 41.849 0.000 . 1 . . . . . 49 LEU CB . 27912 1 285 . 1 . 1 53 53 LEU N N 15 121.247 0.088 . 1 . . . . . 49 LEU N . 27912 1 286 . 1 . 1 54 54 ARG H H 1 7.838 0.003 . 1 . . . . . 50 ARG H . 27912 1 287 . 1 . 1 54 54 ARG HA H 1 4.011 0.004 . 1 . . . . . 50 ARG HA . 27912 1 288 . 1 . 1 54 54 ARG C C 13 176.803 0.013 . 1 . . . . . 50 ARG C . 27912 1 289 . 1 . 1 54 54 ARG CA C 13 56.983 0.048 . 1 . . . . . 50 ARG CA . 27912 1 290 . 1 . 1 54 54 ARG CB C 13 30.276 0.007 . 1 . . . . . 50 ARG CB . 27912 1 291 . 1 . 1 54 54 ARG N N 15 120.081 0.051 . 1 . . . . . 50 ARG N . 27912 1 292 . 1 . 1 55 55 LYS H H 1 7.916 0.002 . 1 . . . . . 51 LYS H . 27912 1 293 . 1 . 1 55 55 LYS HA H 1 4.040 0.000 . 1 . . . . . 51 LYS HA . 27912 1 294 . 1 . 1 55 55 LYS C C 13 176.825 0.015 . 1 . . . . . 51 LYS C . 27912 1 295 . 1 . 1 55 55 LYS CA C 13 56.923 0.033 . 1 . . . . . 51 LYS CA . 27912 1 296 . 1 . 1 55 55 LYS CB C 13 32.615 0.074 . 1 . . . . . 51 LYS CB . 27912 1 297 . 1 . 1 55 55 LYS N N 15 120.666 0.024 . 1 . . . . . 51 LYS N . 27912 1 298 . 1 . 1 56 56 ARG H H 1 7.962 0.004 . 1 . . . . . 52 ARG H . 27912 1 299 . 1 . 1 56 56 ARG C C 13 176.400 0.013 . 1 . . . . . 52 ARG C . 27912 1 300 . 1 . 1 56 56 ARG CA C 13 56.472 0.018 . 1 . . . . . 52 ARG CA . 27912 1 301 . 1 . 1 56 56 ARG CB C 13 30.467 0.084 . 1 . . . . . 52 ARG CB . 27912 1 302 . 1 . 1 56 56 ARG N N 15 120.911 0.058 . 1 . . . . . 52 ARG N . 27912 1 303 . 1 . 1 57 57 LEU H H 1 7.983 0.001 . 1 . . . . . 53 LEU H . 27912 1 304 . 1 . 1 57 57 LEU HA H 1 4.148 0.004 . 1 . . . . . 53 LEU HA . 27912 1 305 . 1 . 1 57 57 LEU C C 13 177.351 0.012 . 1 . . . . . 53 LEU C . 27912 1 306 . 1 . 1 57 57 LEU CA C 13 55.286 0.007 . 1 . . . . . 53 LEU CA . 27912 1 307 . 1 . 1 57 57 LEU CB C 13 42.182 0.003 . 1 . . . . . 53 LEU CB . 27912 1 308 . 1 . 1 57 57 LEU N N 15 122.293 0.028 . 1 . . . . . 53 LEU N . 27912 1 309 . 1 . 1 58 58 GLN H H 1 8.075 0.002 . 1 . . . . . 54 GLN H . 27912 1 310 . 1 . 1 58 58 GLN HA H 1 4.146 0.000 . 1 . . . . . 54 GLN HA . 27912 1 311 . 1 . 1 58 58 GLN C C 13 175.889 0.016 . 1 . . . . . 54 GLN C . 27912 1 312 . 1 . 1 58 58 GLN CA C 13 55.716 0.075 . 1 . . . . . 54 GLN CA . 27912 1 313 . 1 . 1 58 58 GLN CB C 13 29.386 0.004 . 1 . . . . . 54 GLN CB . 27912 1 314 . 1 . 1 58 58 GLN N N 15 120.722 0.024 . 1 . . . . . 54 GLN N . 27912 1 315 . 1 . 1 59 59 LYS H H 1 8.168 0.003 . 1 . . . . . 55 LYS H . 27912 1 316 . 1 . 1 59 59 LYS HA H 1 4.069 0.001 . 1 . . . . . 55 LYS HA . 27912 1 317 . 1 . 1 59 59 LYS C C 13 177.076 0.013 . 1 . . . . . 55 LYS C . 27912 1 318 . 1 . 1 59 59 LYS CA C 13 56.849 0.000 . 1 . . . . . 55 LYS CA . 27912 1 319 . 1 . 1 59 59 LYS CB C 13 32.728 0.000 . 1 . . . . . 55 LYS CB . 27912 1 320 . 1 . 1 59 59 LYS N N 15 122.212 0.017 . 1 . . . . . 55 LYS N . 27912 1 321 . 1 . 1 60 60 GLY H H 1 8.329 0.000 . 1 . . . . . 56 GLY H . 27912 1 322 . 1 . 1 60 60 GLY C C 13 173.987 0.013 . 1 . . . . . 56 GLY C . 27912 1 323 . 1 . 1 60 60 GLY CA C 13 45.163 0.022 . 1 . . . . . 56 GLY CA . 27912 1 324 . 1 . 1 60 60 GLY N N 15 110.198 0.016 . 1 . . . . . 56 GLY N . 27912 1 325 . 1 . 1 61 61 GLN H H 1 7.973 0.002 . 1 . . . . . 57 GLN H . 27912 1 326 . 1 . 1 61 61 GLN HA H 1 4.107 0.000 . 1 . . . . . 57 GLN HA . 27912 1 327 . 1 . 1 61 61 GLN C C 13 175.672 0.007 . 1 . . . . . 57 GLN C . 27912 1 328 . 1 . 1 61 61 GLN CA C 13 55.901 0.090 . 1 . . . . . 57 GLN CA . 27912 1 329 . 1 . 1 61 61 GLN CB C 13 29.386 0.030 . 1 . . . . . 57 GLN CB . 27912 1 330 . 1 . 1 61 61 GLN N N 15 119.772 0.036 . 1 . . . . . 57 GLN N . 27912 1 331 . 1 . 1 62 62 LYS H H 1 8.159 0.002 . 1 . . . . . 58 LYS H . 27912 1 332 . 1 . 1 62 62 LYS HA H 1 4.056 0.002 . 1 . . . . . 58 LYS HA . 27912 1 333 . 1 . 1 62 62 LYS C C 13 175.865 0.011 . 1 . . . . . 58 LYS C . 27912 1 334 . 1 . 1 62 62 LYS CA C 13 56.672 0.099 . 1 . . . . . 58 LYS CA . 27912 1 335 . 1 . 1 62 62 LYS CB C 13 32.824 0.148 . 1 . . . . . 58 LYS CB . 27912 1 336 . 1 . 1 62 62 LYS N N 15 121.944 0.110 . 1 . . . . . 58 LYS N . 27912 1 337 . 1 . 1 63 63 TYR H H 1 7.926 0.006 . 1 . . . . . 59 TYR H . 27912 1 338 . 1 . 1 63 63 TYR HA H 1 4.348 0.001 . 1 . . . . . 59 TYR HA . 27912 1 339 . 1 . 1 63 63 TYR C C 13 175.154 0.014 . 1 . . . . . 59 TYR C . 27912 1 340 . 1 . 1 63 63 TYR CA C 13 57.798 0.029 . 1 . . . . . 59 TYR CA . 27912 1 341 . 1 . 1 63 63 TYR CB C 13 38.936 0.017 . 1 . . . . . 59 TYR CB . 27912 1 342 . 1 . 1 63 63 TYR N N 15 120.310 0.056 . 1 . . . . . 59 TYR N . 27912 1 343 . 1 . 1 64 64 PHE H H 1 7.913 0.001 . 1 . . . . . 60 PHE H . 27912 1 344 . 1 . 1 64 64 PHE HA H 1 4.384 0.003 . 1 . . . . . 60 PHE HA . 27912 1 345 . 1 . 1 64 64 PHE C C 13 174.736 0.015 . 1 . . . . . 60 PHE C . 27912 1 346 . 1 . 1 64 64 PHE CA C 13 57.556 0.034 . 1 . . . . . 60 PHE CA . 27912 1 347 . 1 . 1 64 64 PHE CB C 13 39.813 0.031 . 1 . . . . . 60 PHE CB . 27912 1 348 . 1 . 1 64 64 PHE N N 15 121.545 0.096 . 1 . . . . . 60 PHE N . 27912 1 349 . 1 . 1 65 65 ASP H H 1 8.109 0.001 . 1 . . . . . 61 ASP H . 27912 1 350 . 1 . 1 65 65 ASP HA H 1 4.444 0.000 . 1 . . . . . 61 ASP HA . 27912 1 351 . 1 . 1 65 65 ASP C C 13 175.969 0.008 . 1 . . . . . 61 ASP C . 27912 1 352 . 1 . 1 65 65 ASP CA C 13 53.910 0.054 . 1 . . . . . 61 ASP CA . 27912 1 353 . 1 . 1 65 65 ASP CB C 13 41.514 0.015 . 1 . . . . . 61 ASP CB . 27912 1 354 . 1 . 1 65 65 ASP N N 15 122.342 0.034 . 1 . . . . . 61 ASP N . 27912 1 355 . 1 . 1 66 66 SER H H 1 8.117 0.001 . 1 . . . . . 62 SER H . 27912 1 356 . 1 . 1 66 66 SER HA H 1 4.200 0.001 . 1 . . . . . 62 SER HA . 27912 1 357 . 1 . 1 66 66 SER C C 13 175.173 0.009 . 1 . . . . . 62 SER C . 27912 1 358 . 1 . 1 66 66 SER CA C 13 58.828 0.004 . 1 . . . . . 62 SER CA . 27912 1 359 . 1 . 1 66 66 SER CB C 13 63.696 0.008 . 1 . . . . . 62 SER CB . 27912 1 360 . 1 . 1 66 66 SER N N 15 116.872 0.015 . 1 . . . . . 62 SER N . 27912 1 361 . 1 . 1 67 67 GLY H H 1 8.331 0.001 . 1 . . . . . 63 GLY H . 27912 1 362 . 1 . 1 67 67 GLY HA2 H 1 3.764 0.000 . 1 . . . . . 63 GLY HA . 27912 1 363 . 1 . 1 67 67 GLY HA3 H 1 3.764 0.000 . 1 . . . . . 63 GLY HA . 27912 1 364 . 1 . 1 67 67 GLY C C 13 173.969 0.005 . 1 . . . . . 63 GLY C . 27912 1 365 . 1 . 1 67 67 GLY CA C 13 45.605 0.019 . 1 . . . . . 63 GLY CA . 27912 1 366 . 1 . 1 67 67 GLY N N 15 110.532 0.011 . 1 . . . . . 63 GLY N . 27912 1 367 . 1 . 1 68 68 ASP H H 1 7.937 0.001 . 1 . . . . . 64 ASP H . 27912 1 368 . 1 . 1 68 68 ASP HA H 1 4.397 0.003 . 1 . . . . . 64 ASP HA . 27912 1 369 . 1 . 1 68 68 ASP C C 13 176.395 0.027 . 1 . . . . . 64 ASP C . 27912 1 370 . 1 . 1 68 68 ASP CA C 13 54.371 0.029 . 1 . . . . . 64 ASP CA . 27912 1 371 . 1 . 1 68 68 ASP CB C 13 40.992 0.006 . 1 . . . . . 64 ASP CB . 27912 1 372 . 1 . 1 68 68 ASP N N 15 120.263 0.004 . 1 . . . . . 64 ASP N . 27912 1 373 . 1 . 1 69 69 TYR H H 1 7.951 0.002 . 1 . . . . . 65 TYR H . 27912 1 374 . 1 . 1 69 69 TYR HA H 1 4.251 0.002 . 1 . . . . . 65 TYR HA . 27912 1 375 . 1 . 1 69 69 TYR C C 13 175.928 0.027 . 1 . . . . . 65 TYR C . 27912 1 376 . 1 . 1 69 69 TYR CA C 13 58.677 0.055 . 1 . . . . . 65 TYR CA . 27912 1 377 . 1 . 1 69 69 TYR CB C 13 38.256 0.028 . 1 . . . . . 65 TYR CB . 27912 1 378 . 1 . 1 69 69 TYR N N 15 120.983 0.047 . 1 . . . . . 65 TYR N . 27912 1 379 . 1 . 1 70 70 ASN H H 1 8.087 0.004 . 1 . . . . . 66 ASN H . 27912 1 380 . 1 . 1 70 70 ASN HA H 1 4.393 0.002 . 1 . . . . . 66 ASN HA . 27912 1 381 . 1 . 1 70 70 ASN C C 13 175.798 0.008 . 1 . . . . . 66 ASN C . 27912 1 382 . 1 . 1 70 70 ASN CA C 13 53.908 0.019 . 1 . . . . . 66 ASN CA . 27912 1 383 . 1 . 1 70 70 ASN CB C 13 38.472 0.035 . 1 . . . . . 66 ASN CB . 27912 1 384 . 1 . 1 70 70 ASN N N 15 119.418 0.024 . 1 . . . . . 66 ASN N . 27912 1 385 . 1 . 1 71 71 MET H H 1 8.021 0.001 . 1 . . . . . 67 MET H . 27912 1 386 . 1 . 1 71 71 MET HA H 1 4.167 0.001 . 1 . . . . . 67 MET HA . 27912 1 387 . 1 . 1 71 71 MET C C 13 176.516 0.022 . 1 . . . . . 67 MET C . 27912 1 388 . 1 . 1 71 71 MET CA C 13 56.399 0.033 . 1 . . . . . 67 MET CA . 27912 1 389 . 1 . 1 71 71 MET CB C 13 32.369 0.036 . 1 . . . . . 67 MET CB . 27912 1 390 . 1 . 1 71 71 MET N N 15 120.576 0.022 . 1 . . . . . 67 MET N . 27912 1 391 . 1 . 1 72 72 ALA H H 1 7.960 0.001 . 1 . . . . . 68 ALA H . 27912 1 392 . 1 . 1 72 72 ALA HA H 1 4.048 0.002 . 1 . . . . . 68 ALA HA . 27912 1 393 . 1 . 1 72 72 ALA C C 13 178.557 0.014 . 1 . . . . . 68 ALA C . 27912 1 394 . 1 . 1 72 72 ALA CA C 13 53.339 0.029 . 1 . . . . . 68 ALA CA . 27912 1 395 . 1 . 1 72 72 ALA CB C 13 18.574 0.009 . 1 . . . . . 68 ALA CB . 27912 1 396 . 1 . 1 72 72 ALA N N 15 123.478 0.014 . 1 . . . . . 68 ALA N . 27912 1 397 . 1 . 1 73 73 LYS H H 1 7.889 0.001 . 1 . . . . . 69 LYS H . 27912 1 398 . 1 . 1 73 73 LYS HA H 1 4.009 0.001 . 1 . . . . . 69 LYS HA . 27912 1 399 . 1 . 1 73 73 LYS C C 13 177.070 0.007 . 1 . . . . . 69 LYS C . 27912 1 400 . 1 . 1 73 73 LYS CA C 13 56.954 0.031 . 1 . . . . . 69 LYS CA . 27912 1 401 . 1 . 1 73 73 LYS CB C 13 32.544 0.021 . 1 . . . . . 69 LYS CB . 27912 1 402 . 1 . 1 73 73 LYS N N 15 119.080 0.014 . 1 . . . . . 69 LYS N . 27912 1 403 . 1 . 1 74 74 ALA H H 1 7.865 0.001 . 1 . . . . . 70 ALA H . 27912 1 404 . 1 . 1 74 74 ALA HA H 1 4.064 0.002 . 1 . . . . . 70 ALA HA . 27912 1 405 . 1 . 1 74 74 ALA C C 13 178.119 0.005 . 1 . . . . . 70 ALA C . 27912 1 406 . 1 . 1 74 74 ALA CA C 13 53.025 0.009 . 1 . . . . . 70 ALA CA . 27912 1 407 . 1 . 1 74 74 ALA CB C 13 18.866 0.023 . 1 . . . . . 70 ALA CB . 27912 1 408 . 1 . 1 74 74 ALA N N 15 123.341 0.017 . 1 . . . . . 70 ALA N . 27912 1 409 . 1 . 1 75 75 LYS H H 1 7.919 0.002 . 1 . . . . . 71 LYS H . 27912 1 410 . 1 . 1 75 75 LYS HA H 1 4.085 0.001 . 1 . . . . . 71 LYS HA . 27912 1 411 . 1 . 1 75 75 LYS C C 13 176.869 0.006 . 1 . . . . . 71 LYS C . 27912 1 412 . 1 . 1 75 75 LYS CA C 13 56.728 0.000 . 1 . . . . . 71 LYS CA . 27912 1 413 . 1 . 1 75 75 LYS CB C 13 32.718 0.000 . 1 . . . . . 71 LYS CB . 27912 1 414 . 1 . 1 75 75 LYS N N 15 119.022 0.015 . 1 . . . . . 71 LYS N . 27912 1 415 . 1 . 1 76 76 MET H H 1 7.934 0.000 . 1 . . . . . 72 MET H . 27912 1 416 . 1 . 1 76 76 MET HA H 1 4.261 0.000 . 1 . . . . . 72 MET HA . 27912 1 417 . 1 . 1 76 76 MET C C 13 176.260 0.005 . 1 . . . . . 72 MET C . 27912 1 418 . 1 . 1 76 76 MET CA C 13 55.651 0.042 . 1 . . . . . 72 MET CA . 27912 1 419 . 1 . 1 76 76 MET CB C 13 32.747 0.000 . 1 . . . . . 72 MET CB . 27912 1 420 . 1 . 1 76 76 MET N N 15 120.218 0.025 . 1 . . . . . 72 MET N . 27912 1 421 . 1 . 1 77 77 LYS H H 1 8.065 0.001 . 1 . . . . . 73 LYS H . 27912 1 422 . 1 . 1 77 77 LYS HA H 1 4.107 0.002 . 1 . . . . . 73 LYS HA . 27912 1 423 . 1 . 1 77 77 LYS C C 13 176.265 0.006 . 1 . . . . . 73 LYS C . 27912 1 424 . 1 . 1 77 77 LYS CA C 13 56.720 0.028 . 1 . . . . . 73 LYS CA . 27912 1 425 . 1 . 1 77 77 LYS CB C 13 32.722 0.016 . 1 . . . . . 73 LYS CB . 27912 1 426 . 1 . 1 77 77 LYS N N 15 121.898 0.017 . 1 . . . . . 73 LYS N . 27912 1 427 . 1 . 1 78 78 ASN H H 1 8.206 0.005 . 1 . . . . . 74 ASN H . 27912 1 428 . 1 . 1 78 78 ASN HA H 1 4.503 0.002 . 1 . . . . . 74 ASN HA . 27912 1 429 . 1 . 1 78 78 ASN C C 13 175.017 0.003 . 1 . . . . . 74 ASN C . 27912 1 430 . 1 . 1 78 78 ASN CA C 13 57.000 0.051 . 1 . . . . . 74 ASN CA . 27912 1 431 . 1 . 1 78 78 ASN CB C 13 38.718 0.045 . 1 . . . . . 74 ASN CB . 27912 1 432 . 1 . 1 78 78 ASN N N 15 119.291 0.052 . 1 . . . . . 74 ASN N . 27912 1 433 . 1 . 1 79 79 LYS H H 1 8.087 0.007 . 1 . . . . . 75 LYS H . 27912 1 434 . 1 . 1 79 79 LYS HA H 1 4.120 0.003 . 1 . . . . . 75 LYS HA . 27912 1 435 . 1 . 1 79 79 LYS C C 13 176.108 0.011 . 1 . . . . . 75 LYS C . 27912 1 436 . 1 . 1 79 79 LYS CA C 13 56.562 0.031 . 1 . . . . . 75 LYS CA . 27912 1 437 . 1 . 1 79 79 LYS CB C 13 32.865 0.039 . 1 . . . . . 75 LYS CB . 27912 1 438 . 1 . 1 79 79 LYS N N 15 121.473 0.068 . 1 . . . . . 75 LYS N . 27912 1 439 . 1 . 1 80 80 GLN H H 1 8.178 0.003 . 1 . . . . . 76 GLN H . 27912 1 440 . 1 . 1 80 80 GLN HA H 1 4.165 0.001 . 1 . . . . . 76 GLN HA . 27912 1 441 . 1 . 1 80 80 GLN C C 13 175.495 0.002 . 1 . . . . . 76 GLN C . 27912 1 442 . 1 . 1 80 80 GLN CA C 13 55.512 0.043 . 1 . . . . . 76 GLN CA . 27912 1 443 . 1 . 1 80 80 GLN CB C 13 29.349 0.051 . 1 . . . . . 76 GLN CB . 27912 1 444 . 1 . 1 80 80 GLN N N 15 121.149 0.014 . 1 . . . . . 76 GLN N . 27912 1 445 . 1 . 1 81 81 LEU H H 1 8.120 0.052 . 1 . . . . . 77 LEU H . 27912 1 446 . 1 . 1 81 81 LEU HA H 1 4.450 0.000 . 1 . . . . . 77 LEU HA . 27912 1 447 . 1 . 1 81 81 LEU C C 13 175.257 0.005 . 1 . . . . . 77 LEU C . 27912 1 448 . 1 . 1 81 81 LEU CA C 13 52.948 0.000 . 1 . . . . . 77 LEU CA . 27912 1 449 . 1 . 1 81 81 LEU CB C 13 41.566 0.000 . 1 . . . . . 77 LEU CB . 27912 1 450 . 1 . 1 81 81 LEU N N 15 124.105 3.012 . 1 . . . . . 77 LEU N . 27912 1 451 . 1 . 1 82 82 PRO HA H 1 4.341 0.001 . 1 . . . . . 78 PRO HA . 27912 1 452 . 1 . 1 82 82 PRO C C 13 176.861 0.002 . 1 . . . . . 78 PRO C . 27912 1 453 . 1 . 1 82 82 PRO CA C 13 63.083 0.060 . 1 . . . . . 78 PRO CA . 27912 1 454 . 1 . 1 82 82 PRO CB C 13 31.904 0.007 . 1 . . . . . 78 PRO CB . 27912 1 455 . 1 . 1 82 82 PRO N N 15 135.830 0.001 . 1 . . . . . 78 PRO N . 27912 1 456 . 1 . 1 83 83 THR H H 1 7.965 0.001 . 1 . . . . . 79 THR H . 27912 1 457 . 1 . 1 83 83 THR HA H 1 4.109 0.002 . 1 . . . . . 79 THR HA . 27912 1 458 . 1 . 1 83 83 THR C C 13 173.996 0.006 . 1 . . . . . 79 THR C . 27912 1 459 . 1 . 1 83 83 THR CA C 13 61.611 0.058 . 1 . . . . . 79 THR CA . 27912 1 460 . 1 . 1 83 83 THR CB C 13 69.669 0.011 . 1 . . . . . 79 THR CB . 27912 1 461 . 1 . 1 83 83 THR N N 15 114.096 0.005 . 1 . . . . . 79 THR N . 27912 1 462 . 1 . 1 84 84 ALA H H 1 8.088 0.002 . 1 . . . . . 80 ALA H . 27912 1 463 . 1 . 1 84 84 ALA HA H 1 4.181 0.003 . 1 . . . . . 80 ALA HA . 27912 1 464 . 1 . 1 84 84 ALA C C 13 176.730 0.010 . 1 . . . . . 80 ALA C . 27912 1 465 . 1 . 1 84 84 ALA CA C 13 51.928 0.048 . 1 . . . . . 80 ALA CA . 27912 1 466 . 1 . 1 84 84 ALA CB C 13 19.360 0.071 . 1 . . . . . 80 ALA CB . 27912 1 467 . 1 . 1 84 84 ALA N N 15 126.593 0.006 . 1 . . . . . 80 ALA N . 27912 1 468 . 1 . 1 85 85 ALA H H 1 8.165 0.001 . 1 . . . . . 81 ALA H . 27912 1 469 . 1 . 1 85 85 ALA HA H 1 4.423 0.001 . 1 . . . . . 81 ALA HA . 27912 1 470 . 1 . 1 85 85 ALA C C 13 175.509 0.011 . 1 . . . . . 81 ALA C . 27912 1 471 . 1 . 1 85 85 ALA CA C 13 52.393 0.000 . 1 . . . . . 81 ALA CA . 27912 1 472 . 1 . 1 85 85 ALA CB C 13 18.116 0.000 . 1 . . . . . 81 ALA CB . 27912 1 473 . 1 . 1 85 85 ALA N N 15 125.029 0.045 . 1 . . . . . 81 ALA N . 27912 1 474 . 1 . 1 86 86 PRO HA H 1 4.255 0.000 . 1 . . . . . 82 PRO HA . 27912 1 475 . 1 . 1 86 86 PRO C C 13 176.511 0.006 . 1 . . . . . 82 PRO C . 27912 1 476 . 1 . 1 86 86 PRO CA C 13 63.036 0.029 . 1 . . . . . 82 PRO CA . 27912 1 477 . 1 . 1 86 86 PRO CB C 13 31.902 0.011 . 1 . . . . . 82 PRO CB . 27912 1 478 . 1 . 1 86 86 PRO N N 15 135.308 0.003 . 1 . . . . . 82 PRO N . 27912 1 479 . 1 . 1 87 87 ASP H H 1 8.247 0.001 . 1 . . . . . 83 ASP H . 27912 1 480 . 1 . 1 87 87 ASP HA H 1 4.394 0.001 . 1 . . . . . 83 ASP HA . 27912 1 481 . 1 . 1 87 87 ASP C C 13 176.164 0.037 . 1 . . . . . 83 ASP C . 27912 1 482 . 1 . 1 87 87 ASP CA C 13 54.276 0.045 . 1 . . . . . 83 ASP CA . 27912 1 483 . 1 . 1 87 87 ASP CB C 13 40.935 0.090 . 1 . . . . . 83 ASP CB . 27912 1 484 . 1 . 1 87 87 ASP N N 15 120.019 0.007 . 1 . . . . . 83 ASP N . 27912 1 485 . 1 . 1 88 88 LYS H H 1 7.989 0.001 . 1 . . . . . 84 LYS H . 27912 1 486 . 1 . 1 88 88 LYS HA H 1 4.233 0.000 . 1 . . . . . 84 LYS HA . 27912 1 487 . 1 . 1 88 88 LYS C C 13 176.481 0.031 . 1 . . . . . 84 LYS C . 27912 1 488 . 1 . 1 88 88 LYS CA C 13 56.199 0.012 . 1 . . . . . 84 LYS CA . 27912 1 489 . 1 . 1 88 88 LYS CB C 13 32.747 0.016 . 1 . . . . . 84 LYS CB . 27912 1 490 . 1 . 1 88 88 LYS N N 15 121.117 0.194 . 1 . . . . . 84 LYS N . 27912 1 491 . 1 . 1 89 89 THR H H 1 8.087 0.001 . 1 . . . . . 85 THR H . 27912 1 492 . 1 . 1 89 89 THR HA H 1 4.130 0.001 . 1 . . . . . 85 THR HA . 27912 1 493 . 1 . 1 89 89 THR C C 13 174.402 0.004 . 1 . . . . . 85 THR C . 27912 1 494 . 1 . 1 89 89 THR CA C 13 62.297 0.024 . 1 . . . . . 85 THR CA . 27912 1 495 . 1 . 1 89 89 THR CB C 13 69.645 0.004 . 1 . . . . . 85 THR CB . 27912 1 496 . 1 . 1 89 89 THR N N 15 115.556 0.006 . 1 . . . . . 85 THR N . 27912 1 497 . 1 . 1 90 90 GLU H H 1 8.265 0.001 . 1 . . . . . 86 GLU H . 27912 1 498 . 1 . 1 90 90 GLU HA H 1 4.194 0.002 . 1 . . . . . 86 GLU HA . 27912 1 499 . 1 . 1 90 90 GLU C C 13 176.177 0.007 . 1 . . . . . 86 GLU C . 27912 1 500 . 1 . 1 90 90 GLU CA C 13 56.376 0.029 . 1 . . . . . 86 GLU CA . 27912 1 501 . 1 . 1 90 90 GLU CB C 13 30.190 0.098 . 1 . . . . . 86 GLU CB . 27912 1 502 . 1 . 1 90 90 GLU N N 15 123.547 0.006 . 1 . . . . . 86 GLU N . 27912 1 503 . 1 . 1 91 91 VAL H H 1 8.116 0.004 . 1 . . . . . 87 VAL H . 27912 1 504 . 1 . 1 91 91 VAL HA H 1 4.043 0.000 . 1 . . . . . 87 VAL HA . 27912 1 505 . 1 . 1 91 91 VAL C C 13 176.248 0.010 . 1 . . . . . 87 VAL C . 27912 1 506 . 1 . 1 91 91 VAL CA C 13 62.277 0.021 . 1 . . . . . 87 VAL CA . 27912 1 507 . 1 . 1 91 91 VAL CB C 13 32.595 0.066 . 1 . . . . . 87 VAL CB . 27912 1 508 . 1 . 1 91 91 VAL N N 15 121.514 0.007 . 1 . . . . . 87 VAL N . 27912 1 509 . 1 . 1 92 92 THR H H 1 8.086 0.001 . 1 . . . . . 88 THR H . 27912 1 510 . 1 . 1 92 92 THR HA H 1 4.237 0.001 . 1 . . . . . 88 THR HA . 27912 1 511 . 1 . 1 92 92 THR C C 13 174.886 0.007 . 1 . . . . . 88 THR C . 27912 1 512 . 1 . 1 92 92 THR CA C 13 61.725 0.097 . 1 . . . . . 88 THR CA . 27912 1 513 . 1 . 1 92 92 THR CB C 13 69.795 0.009 . 1 . . . . . 88 THR CB . 27912 1 514 . 1 . 1 92 92 THR N N 15 117.518 0.009 . 1 . . . . . 88 THR N . 27912 1 515 . 1 . 1 93 93 GLY H H 1 8.221 0.001 . 1 . . . . . 89 GLY H . 27912 1 516 . 1 . 1 93 93 GLY HA2 H 1 3.826 0.001 . 1 . . . . . 89 GLY HA . 27912 1 517 . 1 . 1 93 93 GLY HA3 H 1 3.826 0.001 . 1 . . . . . 89 GLY HA . 27912 1 518 . 1 . 1 93 93 GLY C C 13 173.620 0.006 . 1 . . . . . 89 GLY C . 27912 1 519 . 1 . 1 93 93 GLY CA C 13 45.190 0.011 . 1 . . . . . 89 GLY CA . 27912 1 520 . 1 . 1 93 93 GLY N N 15 110.694 0.008 . 1 . . . . . 89 GLY N . 27912 1 521 . 1 . 1 94 94 ASP H H 1 8.090 0.001 . 1 . . . . . 90 ASP H . 27912 1 522 . 1 . 1 94 94 ASP HA H 1 4.407 0.002 . 1 . . . . . 90 ASP HA . 27912 1 523 . 1 . 1 94 94 ASP C C 13 175.772 0.003 . 1 . . . . . 90 ASP C . 27912 1 524 . 1 . 1 94 94 ASP CA C 13 54.294 0.098 . 1 . . . . . 90 ASP CA . 27912 1 525 . 1 . 1 94 94 ASP CB C 13 41.002 0.042 . 1 . . . . . 90 ASP CB . 27912 1 526 . 1 . 1 94 94 ASP N N 15 119.979 0.023 . 1 . . . . . 90 ASP N . 27912 1 527 . 1 . 1 95 95 HIS H H 1 8.160 0.002 . 1 . . . . . 91 HIS H . 27912 1 528 . 1 . 1 95 95 HIS HA H 1 4.455 0.001 . 1 . . . . . 91 HIS HA . 27912 1 529 . 1 . 1 95 95 HIS C C 13 174.399 0.010 . 1 . . . . . 91 HIS C . 27912 1 530 . 1 . 1 95 95 HIS CA C 13 55.694 0.008 . 1 . . . . . 91 HIS CA . 27912 1 531 . 1 . 1 95 95 HIS CB C 13 29.906 0.004 . 1 . . . . . 91 HIS CB . 27912 1 532 . 1 . 1 95 95 HIS N N 15 118.933 0.009 . 1 . . . . . 91 HIS N . 27912 1 533 . 1 . 1 96 96 ILE H H 1 7.955 0.001 . 1 . . . . . 92 ILE H . 27912 1 534 . 1 . 1 96 96 ILE HA H 1 4.250 0.001 . 1 . . . . . 92 ILE HA . 27912 1 535 . 1 . 1 96 96 ILE C C 13 174.202 0.003 . 1 . . . . . 92 ILE C . 27912 1 536 . 1 . 1 96 96 ILE CA C 13 58.394 0.000 . 1 . . . . . 92 ILE CA . 27912 1 537 . 1 . 1 96 96 ILE CB C 13 38.338 0.000 . 1 . . . . . 92 ILE CB . 27912 1 538 . 1 . 1 96 96 ILE N N 15 124.836 0.007 . 1 . . . . . 92 ILE N . 27912 1 539 . 1 . 1 97 97 PRO HA H 1 4.313 0.001 . 1 . . . . . 93 PRO HA . 27912 1 540 . 1 . 1 97 97 PRO C C 13 176.560 0.005 . 1 . . . . . 93 PRO C . 27912 1 541 . 1 . 1 97 97 PRO CA C 13 62.904 0.056 . 1 . . . . . 93 PRO CA . 27912 1 542 . 1 . 1 97 97 PRO CB C 13 32.082 0.039 . 1 . . . . . 93 PRO CB . 27912 1 543 . 1 . 1 97 97 PRO N N 15 139.512 0.002 . 1 . . . . . 93 PRO N . 27912 1 544 . 1 . 1 98 98 THR H H 1 8.224 0.001 . 1 . . . . . 94 THR H . 27912 1 545 . 1 . 1 98 98 THR HA H 1 4.448 0.001 . 1 . . . . . 94 THR HA . 27912 1 546 . 1 . 1 98 98 THR C C 13 173.225 0.002 . 1 . . . . . 94 THR C . 27912 1 547 . 1 . 1 98 98 THR CA C 13 59.780 0.000 . 1 . . . . . 94 THR CA . 27912 1 548 . 1 . 1 98 98 THR CB C 13 69.617 0.000 . 1 . . . . . 94 THR CB . 27912 1 549 . 1 . 1 98 98 THR N N 15 116.937 0.008 . 1 . . . . . 94 THR N . 27912 1 550 . 1 . 1 99 99 PRO HA H 1 4.235 0.001 . 1 . . . . . 95 PRO HA . 27912 1 551 . 1 . 1 99 99 PRO C C 13 176.933 0.003 . 1 . . . . . 95 PRO C . 27912 1 552 . 1 . 1 99 99 PRO CA C 13 63.531 0.020 . 1 . . . . . 95 PRO CA . 27912 1 553 . 1 . 1 99 99 PRO CB C 13 32.026 0.022 . 1 . . . . . 95 PRO CB . 27912 1 554 . 1 . 1 99 99 PRO N N 15 138.514 0.003 . 1 . . . . . 95 PRO N . 27912 1 555 . 1 . 1 100 100 GLN H H 1 8.231 0.001 . 1 . . . . . 96 GLN H . 27912 1 556 . 1 . 1 100 100 GLN HA H 1 4.130 0.000 . 1 . . . . . 96 GLN HA . 27912 1 557 . 1 . 1 100 100 GLN C C 13 175.512 0.003 . 1 . . . . . 96 GLN C . 27912 1 558 . 1 . 1 100 100 GLN CA C 13 55.884 0.008 . 1 . . . . . 96 GLN CA . 27912 1 559 . 1 . 1 100 100 GLN CB C 13 29.397 0.029 . 1 . . . . . 96 GLN CB . 27912 1 560 . 1 . 1 100 100 GLN N N 15 119.479 0.034 . 1 . . . . . 96 GLN N . 27912 1 561 . 1 . 1 101 101 ASP H H 1 8.106 0.001 . 1 . . . . . 97 ASP H . 27912 1 562 . 1 . 1 101 101 ASP HA H 1 4.438 0.002 . 1 . . . . . 97 ASP HA . 27912 1 563 . 1 . 1 101 101 ASP C C 13 175.587 0.005 . 1 . . . . . 97 ASP C . 27912 1 564 . 1 . 1 101 101 ASP CA C 13 54.164 0.009 . 1 . . . . . 97 ASP CA . 27912 1 565 . 1 . 1 101 101 ASP CB C 13 40.987 0.041 . 1 . . . . . 97 ASP CB . 27912 1 566 . 1 . 1 101 101 ASP N N 15 120.975 0.023 . 1 . . . . . 97 ASP N . 27912 1 567 . 1 . 1 102 102 LEU H H 1 7.896 0.001 . 1 . . . . . 98 LEU H . 27912 1 568 . 1 . 1 102 102 LEU HA H 1 4.431 0.001 . 1 . . . . . 98 LEU HA . 27912 1 569 . 1 . 1 102 102 LEU C C 13 175.129 0.003 . 1 . . . . . 98 LEU C . 27912 1 570 . 1 . 1 102 102 LEU CA C 13 53.078 0.000 . 1 . . . . . 98 LEU CA . 27912 1 571 . 1 . 1 102 102 LEU CB C 13 41.682 0.000 . 1 . . . . . 98 LEU CB . 27912 1 572 . 1 . 1 102 102 LEU N N 15 123.155 0.023 . 1 . . . . . 98 LEU N . 27912 1 573 . 1 . 1 103 103 PRO HA H 1 4.242 0.000 . 1 . . . . . 99 PRO HA . 27912 1 574 . 1 . 1 103 103 PRO C C 13 176.835 0.006 . 1 . . . . . 99 PRO C . 27912 1 575 . 1 . 1 103 103 PRO CA C 13 63.230 0.057 . 1 . . . . . 99 PRO CA . 27912 1 576 . 1 . 1 103 103 PRO CB C 13 31.706 0.095 . 1 . . . . . 99 PRO CB . 27912 1 577 . 1 . 1 103 103 PRO N N 15 136.093 0.003 . 1 . . . . . 99 PRO N . 27912 1 578 . 1 . 1 104 104 GLN H H 1 8.278 0.002 . 1 . . . . . 100 GLN H . 27912 1 579 . 1 . 1 104 104 GLN HA H 1 4.127 0.002 . 1 . . . . . 100 GLN HA . 27912 1 580 . 1 . 1 104 104 GLN C C 13 175.853 0.007 . 1 . . . . . 100 GLN C . 27912 1 581 . 1 . 1 104 104 GLN CA C 13 55.644 0.028 . 1 . . . . . 100 GLN CA . 27912 1 582 . 1 . 1 104 104 GLN CB C 13 29.394 0.040 . 1 . . . . . 100 GLN CB . 27912 1 583 . 1 . 1 104 104 GLN N N 15 120.059 0.017 . 1 . . . . . 100 GLN N . 27912 1 584 . 1 . 1 105 105 ARG H H 1 8.190 0.003 . 1 . . . . . 101 ARG H . 27912 1 585 . 1 . 1 105 105 ARG HA H 1 4.162 0.002 . 1 . . . . . 101 ARG HA . 27912 1 586 . 1 . 1 105 105 ARG C C 13 175.844 0.020 . 1 . . . . . 101 ARG C . 27912 1 587 . 1 . 1 105 105 ARG CA C 13 55.714 0.000 . 1 . . . . . 101 ARG CA . 27912 1 588 . 1 . 1 105 105 ARG CB C 13 30.717 0.000 . 1 . . . . . 101 ARG CB . 27912 1 589 . 1 . 1 105 105 ARG N N 15 122.512 0.039 . 1 . . . . . 101 ARG N . 27912 1 590 . 1 . 1 106 106 LYS H H 1 8.279 0.000 . 1 . . . . . 102 LYS H . 27912 1 591 . 1 . 1 106 106 LYS HA H 1 4.440 0.000 . 1 . . . . . 102 LYS HA . 27912 1 592 . 1 . 1 106 106 LYS C C 13 174.390 0.011 . 1 . . . . . 102 LYS C . 27912 1 593 . 1 . 1 106 106 LYS N N 15 124.515 0.028 . 1 . . . . . 102 LYS N . 27912 1 594 . 1 . 1 107 107 PRO HA H 1 4.272 0.001 . 1 . . . . . 103 PRO HA . 27912 1 595 . 1 . 1 107 107 PRO C C 13 176.738 0.002 . 1 . . . . . 103 PRO C . 27912 1 596 . 1 . 1 107 107 PRO CA C 13 63.029 0.020 . 1 . . . . . 103 PRO CA . 27912 1 597 . 1 . 1 107 107 PRO CB C 13 31.996 0.023 . 1 . . . . . 103 PRO CB . 27912 1 598 . 1 . 1 107 107 PRO N N 15 136.889 0.002 . 1 . . . . . 103 PRO N . 27912 1 599 . 1 . 1 108 108 SER H H 1 8.253 0.003 . 1 . . . . . 104 SER H . 27912 1 600 . 1 . 1 108 108 SER HA H 1 4.262 0.001 . 1 . . . . . 104 SER HA . 27912 1 601 . 1 . 1 108 108 SER C C 13 174.440 0.004 . 1 . . . . . 104 SER C . 27912 1 602 . 1 . 1 108 108 SER CA C 13 58.215 0.067 . 1 . . . . . 104 SER CA . 27912 1 603 . 1 . 1 108 108 SER CB C 13 63.601 0.045 . 1 . . . . . 104 SER CB . 27912 1 604 . 1 . 1 108 108 SER N N 15 116.014 0.004 . 1 . . . . . 104 SER N . 27912 1 605 . 1 . 1 109 109 LEU H H 1 8.167 0.001 . 1 . . . . . 105 LEU H . 27912 1 606 . 1 . 1 109 109 LEU HA H 1 4.233 0.002 . 1 . . . . . 105 LEU HA . 27912 1 607 . 1 . 1 109 109 LEU C C 13 177.158 0.004 . 1 . . . . . 105 LEU C . 27912 1 608 . 1 . 1 109 109 LEU CA C 13 55.303 0.024 . 1 . . . . . 105 LEU CA . 27912 1 609 . 1 . 1 109 109 LEU CB C 13 42.221 0.014 . 1 . . . . . 105 LEU CB . 27912 1 610 . 1 . 1 109 109 LEU N N 15 124.501 0.030 . 1 . . . . . 105 LEU N . 27912 1 611 . 1 . 1 110 110 VAL H H 1 7.903 0.001 . 1 . . . . . 106 VAL H . 27912 1 612 . 1 . 1 110 110 VAL HA H 1 3.914 0.002 . 1 . . . . . 106 VAL HA . 27912 1 613 . 1 . 1 110 110 VAL C C 13 175.766 0.001 . 1 . . . . . 106 VAL C . 27912 1 614 . 1 . 1 110 110 VAL CA C 13 62.255 0.031 . 1 . . . . . 106 VAL CA . 27912 1 615 . 1 . 1 110 110 VAL CB C 13 32.566 0.016 . 1 . . . . . 106 VAL CB . 27912 1 616 . 1 . 1 110 110 VAL N N 15 120.894 0.010 . 1 . . . . . 106 VAL N . 27912 1 617 . 1 . 1 111 111 ALA H H 1 8.206 0.001 . 1 . . . . . 107 ALA H . 27912 1 618 . 1 . 1 111 111 ALA HA H 1 4.160 0.000 . 1 . . . . . 107 ALA HA . 27912 1 619 . 1 . 1 111 111 ALA C C 13 180.637 5.198 . 1 . . . . . 107 ALA C . 27912 1 620 . 1 . 1 111 111 ALA CA C 13 52.549 0.033 . 1 . . . . . 107 ALA CA . 27912 1 621 . 1 . 1 111 111 ALA CB C 13 19.127 0.058 . 1 . . . . . 107 ALA CB . 27912 1 622 . 1 . 1 111 111 ALA N N 15 127.837 0.014 . 1 . . . . . 107 ALA N . 27912 1 623 . 1 . 1 112 112 SER H H 1 8.088 0.002 . 1 . . . . . 108 SER H . 27912 1 624 . 1 . 1 112 112 SER HA H 1 4.239 0.001 . 1 . . . . . 108 SER HA . 27912 1 625 . 1 . 1 112 112 SER C C 13 174.433 0.003 . 1 . . . . . 108 SER C . 27912 1 626 . 1 . 1 112 112 SER CA C 13 58.356 0.051 . 1 . . . . . 108 SER CA . 27912 1 627 . 1 . 1 112 112 SER CB C 13 63.697 0.029 . 1 . . . . . 108 SER CB . 27912 1 628 . 1 . 1 112 112 SER N N 15 115.170 0.019 . 1 . . . . . 108 SER N . 27912 1 629 . 1 . 1 113 113 LYS H H 1 8.155 0.002 . 1 . . . . . 109 LYS H . 27912 1 630 . 1 . 1 113 113 LYS HA H 1 4.186 0.002 . 1 . . . . . 109 LYS HA . 27912 1 631 . 1 . 1 113 113 LYS C C 13 176.321 0.015 . 1 . . . . . 109 LYS C . 27912 1 632 . 1 . 1 113 113 LYS CA C 13 56.192 0.048 . 1 . . . . . 109 LYS CA . 27912 1 633 . 1 . 1 113 113 LYS CB C 13 32.779 0.034 . 1 . . . . . 109 LYS CB . 27912 1 634 . 1 . 1 113 113 LYS N N 15 123.067 0.022 . 1 . . . . . 109 LYS N . 27912 1 635 . 1 . 1 114 114 LEU H H 1 8.052 0.000 . 1 . . . . . 110 LEU H . 27912 1 636 . 1 . 1 114 114 LEU HA H 1 4.171 0.000 . 1 . . . . . 110 LEU HA . 27912 1 637 . 1 . 1 114 114 LEU C C 13 176.847 0.003 . 1 . . . . . 110 LEU C . 27912 1 638 . 1 . 1 114 114 LEU CA C 13 55.179 0.040 . 1 . . . . . 110 LEU CA . 27912 1 639 . 1 . 1 114 114 LEU CB C 13 42.204 0.010 . 1 . . . . . 110 LEU CB . 27912 1 640 . 1 . 1 114 114 LEU N N 15 123.187 0.010 . 1 . . . . . 110 LEU N . 27912 1 641 . 1 . 1 115 115 ALA H H 1 8.060 0.001 . 1 . . . . . 111 ALA H . 27912 1 642 . 1 . 1 115 115 ALA HA H 1 4.190 0.001 . 1 . . . . . 111 ALA HA . 27912 1 643 . 1 . 1 115 115 ALA C C 13 176.787 0.004 . 1 . . . . . 111 ALA C . 27912 1 644 . 1 . 1 115 115 ALA CA C 13 52.312 0.006 . 1 . . . . . 111 ALA CA . 27912 1 645 . 1 . 1 115 115 ALA CB C 13 19.406 0.013 . 1 . . . . . 111 ALA CB . 27912 1 646 . 1 . 1 115 115 ALA N N 15 124.826 0.005 . 1 . . . . . 111 ALA N . 27912 1 647 . 1 . 1 116 116 GLY H H 1 7.715 0.001 . 1 . . . . . 112 GLY H . 27912 1 648 . 1 . 1 116 116 GLY HA2 H 1 3.593 0.001 . 1 . . . . . 112 GLY HA . 27912 1 649 . 1 . 1 116 116 GLY HA3 H 1 3.593 0.001 . 1 . . . . . 112 GLY HA . 27912 1 650 . 1 . 1 116 116 GLY C C 13 178.943 0.001 . 1 . . . . . 112 GLY C . 27912 1 651 . 1 . 1 116 116 GLY CA C 13 45.983 0.000 . 1 . . . . . 112 GLY CA . 27912 1 652 . 1 . 1 116 116 GLY N N 15 114.306 0.007 . 1 . . . . . 112 GLY N . 27912 1 stop_ save_