data_25354 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25354 _Entry.Title ; SH3 domain from yeast Abp1p ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-20 _Entry.Accession_date 2014-11-20 _Entry.Last_release_date 2015-08-19 _Entry.Original_release_date 2015-08-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Patrik Lundstrom . . . 25354 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25354 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 215 25354 '15N chemical shifts' 57 25354 '1H chemical shifts' 311 25354 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 . . 2015-08-19 2014-11-20 update BMRB 'update entry citation' 25354 1 . . 2014-12-19 2014-11-20 original author 'original release' 25354 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25355 'EphB2 kinase domain' 25354 BMRB 25356 'TPMT *1 16-245' 25354 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25354 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25569628 _Citation.Full_citation . _Citation.Title ; Fast and accurate resonance assignment of small-to-large proteins by combining automated and manual approaches ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLOS Comput. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e1004022 _Citation.Page_last e1004022 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Markus Niklasson . . . 25354 1 2 Alexandra Ahlner . . . 25354 1 3 Cecilia Andresen . . . 25354 1 4 Joseph Marsh . A. . 25354 1 5 Patrik Lundstrom . . . 25354 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25354 _Assembly.ID 1 _Assembly.Name 'Abp1p SH3 domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'Abp1p SH3 domain' 1 $Abp1p_SH3 A . yes native no no . . . 25354 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Abp1p_SH3 _Entity.Sf_category entity _Entity.Sf_framecode Abp1p_SH3 _Entity.Entry_ID 25354 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Abp1p_SH3 _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 ; GAMAPWATAEYDYDAAEDNE LTFVENDKIINIEFVDDDWW LGELEKDGSKGLFPSNYVSL GN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16843 . Abp1p . . . . . 100.00 62 100.00 100.00 2.69e-35 . . . . 25354 1 2 no BMRB 18054 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 3 no BMRB 18055 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 4 no BMRB 18056 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 5 no BMRB 18057 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 6 no BMRB 18058 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 7 no BMRB 18059 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 8 no BMRB 18060 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 9 no BMRB 18061 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 10 no BMRB 18062 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 11 no BMRB 18063 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 12 no BMRB 18064 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 13 no BMRB 18065 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 14 no BMRB 18066 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 15 no BMRB 18067 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 16 no BMRB 18068 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 17 no BMRB 18069 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 18 no BMRB 18070 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 19 no BMRB 18071 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 20 no BMRB 18072 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 21 no BMRB 18073 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 22 no BMRB 18074 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 23 no BMRB 18075 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 24 no BMRB 18076 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 25 no BMRB 18077 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 26 no BMRB 18078 . AbpSH3 . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 27 no BMRB 26519 . Abp1p . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 28 no PDB 1JO8 . "Structural Analysis Of The Yeast Actin Binding Protein Abp1 Sh3 Domain" . . . . . 93.55 58 100.00 100.00 3.35e-32 . . . . 25354 1 29 no PDB 2K3B . "Seeing The Invisible: Structures Of Excited Protein States By Relaxation Dispersion Nmr" . . . . . 100.00 62 100.00 100.00 2.69e-35 . . . . 25354 1 30 no PDB 2RPN . "A Crucial Role For High Intrinsic Specificity In The Function Of Yeast Sh3 Domains" . . . . . 95.16 59 100.00 100.00 6.37e-33 . . . . 25354 1 31 no DBJ GAA21988 . "K7_Abp1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 93.55 592 100.00 100.00 5.27e-32 . . . . 25354 1 32 no EMBL CAA36075 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 93.55 592 100.00 100.00 5.84e-32 . . . . 25354 1 33 no EMBL CAA42253 . "actin-binding protein [Saccharomyces cerevisiae]" . . . . . 93.55 592 100.00 100.00 6.02e-32 . . . . 25354 1 34 no EMBL CAY78291 . "Abp1p [Saccharomyces cerevisiae EC1118]" . . . . . 93.55 592 100.00 100.00 5.55e-32 . . . . 25354 1 35 no GB AHN96147 . "ABP1 [synthetic construct]" . . . . . 93.55 592 100.00 100.00 6.02e-32 . . . . 25354 1 36 no GB AHV79349 . "ABP1 [synthetic construct]" . . . . . 93.55 592 100.00 100.00 6.02e-32 . . . . 25354 1 37 no GB AHY79755 . "Abp1p [Saccharomyces cerevisiae YJM993]" . . . . . 93.55 592 100.00 100.00 5.44e-32 . . . . 25354 1 38 no GB AJP37506 . "Abp1p [Saccharomyces cerevisiae YJM1078]" . . . . . 93.55 592 100.00 100.00 5.44e-32 . . . . 25354 1 39 no GB AJQ31991 . "Abp1p [Saccharomyces cerevisiae YJM1356]" . . . . . 93.55 592 100.00 100.00 5.49e-32 . . . . 25354 1 40 no PRF 1603360A . "actin binding protein" . . . . . 93.55 592 100.00 100.00 5.84e-32 . . . . 25354 1 41 no REF NP_010012 . "Abp1p [Saccharomyces cerevisiae S288c]" . . . . . 93.55 592 100.00 100.00 6.02e-32 . . . . 25354 1 42 no SP P15891 . "RecName: Full=Actin-binding protein" . . . . . 93.55 592 100.00 100.00 6.02e-32 . . . . 25354 1 43 no TPG DAA07557 . "TPA: Abp1p [Saccharomyces cerevisiae S288c]" . . . . . 93.55 592 100.00 100.00 6.02e-32 . . . . 25354 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 4 GLY . 25354 1 2 5 ALA . 25354 1 3 6 MET . 25354 1 4 7 ALA . 25354 1 5 8 PRO . 25354 1 6 9 TRP . 25354 1 7 10 ALA . 25354 1 8 11 THR . 25354 1 9 12 ALA . 25354 1 10 13 GLU . 25354 1 11 14 TYR . 25354 1 12 15 ASP . 25354 1 13 16 TYR . 25354 1 14 17 ASP . 25354 1 15 18 ALA . 25354 1 16 19 ALA . 25354 1 17 20 GLU . 25354 1 18 21 ASP . 25354 1 19 22 ASN . 25354 1 20 23 GLU . 25354 1 21 24 LEU . 25354 1 22 25 THR . 25354 1 23 26 PHE . 25354 1 24 27 VAL . 25354 1 25 28 GLU . 25354 1 26 29 ASN . 25354 1 27 30 ASP . 25354 1 28 31 LYS . 25354 1 29 32 ILE . 25354 1 30 33 ILE . 25354 1 31 34 ASN . 25354 1 32 35 ILE . 25354 1 33 36 GLU . 25354 1 34 37 PHE . 25354 1 35 38 VAL . 25354 1 36 39 ASP . 25354 1 37 40 ASP . 25354 1 38 41 ASP . 25354 1 39 42 TRP . 25354 1 40 43 TRP . 25354 1 41 44 LEU . 25354 1 42 45 GLY . 25354 1 43 46 GLU . 25354 1 44 47 LEU . 25354 1 45 48 GLU . 25354 1 46 49 LYS . 25354 1 47 50 ASP . 25354 1 48 51 GLY . 25354 1 49 52 SER . 25354 1 50 53 LYS . 25354 1 51 54 GLY . 25354 1 52 55 LEU . 25354 1 53 56 PHE . 25354 1 54 57 PRO . 25354 1 55 58 SER . 25354 1 56 59 ASN . 25354 1 57 60 TYR . 25354 1 58 61 VAL . 25354 1 59 62 SER . 25354 1 60 63 LEU . 25354 1 61 64 GLY . 25354 1 62 65 ASN . 25354 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 25354 1 . ALA 2 2 25354 1 . MET 3 3 25354 1 . ALA 4 4 25354 1 . PRO 5 5 25354 1 . TRP 6 6 25354 1 . ALA 7 7 25354 1 . THR 8 8 25354 1 . ALA 9 9 25354 1 . GLU 10 10 25354 1 . TYR 11 11 25354 1 . ASP 12 12 25354 1 . TYR 13 13 25354 1 . ASP 14 14 25354 1 . ALA 15 15 25354 1 . ALA 16 16 25354 1 . GLU 17 17 25354 1 . ASP 18 18 25354 1 . ASN 19 19 25354 1 . GLU 20 20 25354 1 . LEU 21 21 25354 1 . THR 22 22 25354 1 . PHE 23 23 25354 1 . VAL 24 24 25354 1 . GLU 25 25 25354 1 . ASN 26 26 25354 1 . ASP 27 27 25354 1 . LYS 28 28 25354 1 . ILE 29 29 25354 1 . ILE 30 30 25354 1 . ASN 31 31 25354 1 . ILE 32 32 25354 1 . GLU 33 33 25354 1 . PHE 34 34 25354 1 . VAL 35 35 25354 1 . ASP 36 36 25354 1 . ASP 37 37 25354 1 . ASP 38 38 25354 1 . TRP 39 39 25354 1 . TRP 40 40 25354 1 . LEU 41 41 25354 1 . GLY 42 42 25354 1 . GLU 43 43 25354 1 . LEU 44 44 25354 1 . GLU 45 45 25354 1 . LYS 46 46 25354 1 . ASP 47 47 25354 1 . GLY 48 48 25354 1 . SER 49 49 25354 1 . LYS 50 50 25354 1 . GLY 51 51 25354 1 . LEU 52 52 25354 1 . PHE 53 53 25354 1 . PRO 54 54 25354 1 . SER 55 55 25354 1 . ASN 56 56 25354 1 . TYR 57 57 25354 1 . VAL 58 58 25354 1 . SER 59 59 25354 1 . LEU 60 60 25354 1 . GLY 61 61 25354 1 . ASN 62 62 25354 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 25354 _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 $Abp1p_SH3 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 25354 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 25354 _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 $Abp1p_SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . N.A. . . . 25354 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25354 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Abp1p SH3' '[U-13C; U-15N]' . . 1 $Abp1p_SH3 . . 0.5 . . mM . . . . 25354 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25354 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25354 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 25354 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 25354 1 pH 7.0 . pH 25354 1 pressure 1 . atm 25354 1 temperature 298 . K 25354 1 stop_ save_ ############################ # Computer software used # ############################ save_COMPASS _Software.Sf_category software _Software.Sf_framecode COMPASS _Software.Entry_ID 25354 _Software.ID 1 _Software.Name COMPASS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Niklasson, Ahlner, Andresen, Marsh, Lundstrom' . http://www.liu.se/forskning/foass/tidigare-foass/patrik-lundstrom/software?l=en 25354 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25354 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 25354 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25354 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 25354 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 25354 _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 . . . . . . . . . . . . . . . . 25354 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25354 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25354 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 25354 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25354 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25354 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25354 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 25354 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25354 1 2 '3D HNCACB' . . . 25354 1 3 '3D HN(CA)CO' . . . 25354 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ALA H H 1 8.340 0.002 . 1 . . . . 1 ALA HN . 25354 1 2 . 1 1 4 4 ALA HB1 H 1 1.504 0.006 . 1 . . . . 1 ALA HB . 25354 1 3 . 1 1 4 4 ALA HB2 H 1 1.504 0.006 . 1 . . . . 1 ALA HB . 25354 1 4 . 1 1 4 4 ALA HB3 H 1 1.504 0.006 . 1 . . . . 1 ALA HB . 25354 1 5 . 1 1 4 4 ALA C C 13 175.222 0.000 . 1 . . . . 1 ALA CO . 25354 1 6 . 1 1 4 4 ALA CB C 13 18.505 0.044 . 1 . . . . 1 ALA CB . 25354 1 7 . 1 1 4 4 ALA N N 15 127.040 0.036 . 1 . . . . 1 ALA N . 25354 1 8 . 1 1 5 5 PRO HA H 1 4.603 0.002 . 1 . . . . 2 PRO HA . 25354 1 9 . 1 1 5 5 PRO HB2 H 1 2.313 0.007 . 2 . . . . 2 PRO HB2 . 25354 1 10 . 1 1 5 5 PRO HB3 H 1 1.641 0.010 . 2 . . . . 2 PRO HB3 . 25354 1 11 . 1 1 5 5 PRO HG2 H 1 1.874 0.009 . 2 . . . . 2 PRO HG2 . 25354 1 12 . 1 1 5 5 PRO HG3 H 1 1.786 0.003 . 2 . . . . 2 PRO HG3 . 25354 1 13 . 1 1 5 5 PRO HD2 H 1 3.787 0.000 . 2 . . . . 2 PRO HD2 . 25354 1 14 . 1 1 5 5 PRO HD3 H 1 3.701 0.003 . 2 . . . . 2 PRO HD3 . 25354 1 15 . 1 1 5 5 PRO C C 13 174.008 0.000 . 1 . . . . 2 PRO CO . 25354 1 16 . 1 1 5 5 PRO CA C 13 63.612 0.030 . 1 . . . . 2 PRO CA . 25354 1 17 . 1 1 5 5 PRO CB C 13 32.375 0.074 . 1 . . . . 2 PRO CB . 25354 1 18 . 1 1 5 5 PRO CG C 13 27.669 0.069 . 1 . . . . 2 PRO CG . 25354 1 19 . 1 1 5 5 PRO CD C 13 50.554 0.049 . 1 . . . . 2 PRO CD . 25354 1 20 . 1 1 6 6 TRP H H 1 7.832 0.002 . 1 . . . . 3 TRP HN . 25354 1 21 . 1 1 6 6 TRP HA H 1 5.486 0.008 . 1 . . . . 3 TRP HA . 25354 1 22 . 1 1 6 6 TRP HB2 H 1 3.612 0.009 . 2 . . . . 3 TRP HB2 . 25354 1 23 . 1 1 6 6 TRP HB3 H 1 3.450 0.000 . 2 . . . . 3 TRP HB3 . 25354 1 24 . 1 1 6 6 TRP C C 13 174.304 0.004 . 1 . . . . 3 TRP CO . 25354 1 25 . 1 1 6 6 TRP CA C 13 54.277 0.096 . 1 . . . . 3 TRP CA . 25354 1 26 . 1 1 6 6 TRP CB C 13 32.723 0.111 . 1 . . . . 3 TRP CB . 25354 1 27 . 1 1 6 6 TRP N N 15 116.407 0.031 . 1 . . . . 3 TRP N . 25354 1 28 . 1 1 7 7 ALA H H 1 10.087 0.004 . 1 . . . . 4 ALA HN . 25354 1 29 . 1 1 7 7 ALA HA H 1 4.874 0.007 . 1 . . . . 4 ALA HA . 25354 1 30 . 1 1 7 7 ALA HB1 H 1 1.202 0.014 . 2 . . . . 4 ALA HB . 25354 1 31 . 1 1 7 7 ALA HB2 H 1 1.202 0.014 . 2 . . . . 4 ALA HB . 25354 1 32 . 1 1 7 7 ALA HB3 H 1 1.202 0.014 . 2 . . . . 4 ALA HB . 25354 1 33 . 1 1 7 7 ALA C C 13 175.161 0.006 . 1 . . . . 4 ALA CO . 25354 1 34 . 1 1 7 7 ALA CA C 13 50.828 0.138 . 1 . . . . 4 ALA CA . 25354 1 35 . 1 1 7 7 ALA CB C 13 25.462 0.108 . 1 . . . . 4 ALA CB . 25354 1 36 . 1 1 7 7 ALA N N 15 121.136 0.049 . 1 . . . . 4 ALA N . 25354 1 37 . 1 1 8 8 THR H H 1 8.263 0.004 . 1 . . . . 5 THR HN . 25354 1 38 . 1 1 8 8 THR HA H 1 5.019 0.009 . 1 . . . . 5 THR HA . 25354 1 39 . 1 1 8 8 THR HB H 1 3.884 0.006 . 1 . . . . 5 THR HB . 25354 1 40 . 1 1 8 8 THR C C 13 174.898 0.003 . 1 . . . . 5 THR CO . 25354 1 41 . 1 1 8 8 THR CA C 13 60.667 0.097 . 1 . . . . 5 THR CA . 25354 1 42 . 1 1 8 8 THR CB C 13 70.490 0.037 . 1 . . . . 5 THR CB . 25354 1 43 . 1 1 8 8 THR CG2 C 13 22.499 0.000 . 1 . . . . 5 THR CG2 . 25354 1 44 . 1 1 8 8 THR N N 15 113.076 0.040 . 1 . . . . 5 THR N . 25354 1 45 . 1 1 9 9 ALA H H 1 8.915 0.003 . 1 . . . . 6 ALA HN . 25354 1 46 . 1 1 9 9 ALA HA H 1 4.219 0.005 . 1 . . . . 6 ALA HA . 25354 1 47 . 1 1 9 9 ALA HB1 H 1 1.379 0.006 . 2 . . . . 6 ALA HB . 25354 1 48 . 1 1 9 9 ALA HB2 H 1 1.379 0.006 . 2 . . . . 6 ALA HB . 25354 1 49 . 1 1 9 9 ALA HB3 H 1 1.379 0.006 . 2 . . . . 6 ALA HB . 25354 1 50 . 1 1 9 9 ALA C C 13 178.575 0.002 . 1 . . . . 6 ALA CO . 25354 1 51 . 1 1 9 9 ALA CA C 13 53.182 0.076 . 1 . . . . 6 ALA CA . 25354 1 52 . 1 1 9 9 ALA CB C 13 20.443 0.055 . 1 . . . . 6 ALA CB . 25354 1 53 . 1 1 9 9 ALA N N 15 127.648 0.042 . 1 . . . . 6 ALA N . 25354 1 54 . 1 1 10 10 GLU H H 1 9.403 0.002 . 1 . . . . 7 GLU HN . 25354 1 55 . 1 1 10 10 GLU HA H 1 4.269 0.010 . 1 . . . . 7 GLU HA . 25354 1 56 . 1 1 10 10 GLU HB2 H 1 1.470 0.001 . 2 . . . . 7 GLU HB2 . 25354 1 57 . 1 1 10 10 GLU HB3 H 1 1.321 0.008 . 2 . . . . 7 GLU HB3 . 25354 1 58 . 1 1 10 10 GLU HG2 H 1 2.027 0.001 . 2 . . . . 7 GLU HG2 . 25354 1 59 . 1 1 10 10 GLU HG3 H 1 1.971 0.003 . 2 . . . . 7 GLU HG3 . 25354 1 60 . 1 1 10 10 GLU C C 13 174.207 0.004 . 1 . . . . 7 GLU CO . 25354 1 61 . 1 1 10 10 GLU CA C 13 56.574 0.085 . 1 . . . . 7 GLU CA . 25354 1 62 . 1 1 10 10 GLU CB C 13 30.980 0.073 . 1 . . . . 7 GLU CB . 25354 1 63 . 1 1 10 10 GLU CG C 13 35.692 0.068 . 1 . . . . 7 GLU CG . 25354 1 64 . 1 1 10 10 GLU N N 15 125.557 0.021 . 1 . . . . 7 GLU N . 25354 1 65 . 1 1 11 11 TYR H H 1 7.414 0.003 . 1 . . . . 8 TYR HN . 25354 1 66 . 1 1 11 11 TYR HA H 1 4.765 0.004 . 1 . . . . 8 TYR HA . 25354 1 67 . 1 1 11 11 TYR HB2 H 1 3.233 0.009 . 2 . . . . 8 TYR HB2 . 25354 1 68 . 1 1 11 11 TYR HB3 H 1 2.503 0.003 . 2 . . . . 8 TYR HB3 . 25354 1 69 . 1 1 11 11 TYR C C 13 173.454 0.004 . 1 . . . . 8 TYR CO . 25354 1 70 . 1 1 11 11 TYR CA C 13 54.789 0.029 . 1 . . . . 8 TYR CA . 25354 1 71 . 1 1 11 11 TYR CB C 13 43.185 0.019 . 1 . . . . 8 TYR CB . 25354 1 72 . 1 1 11 11 TYR N N 15 114.161 0.034 . 1 . . . . 8 TYR N . 25354 1 73 . 1 1 12 12 ASP H H 1 8.443 0.001 . 1 . . . . 9 ASP HN . 25354 1 74 . 1 1 12 12 ASP HA H 1 4.678 0.009 . 1 . . . . 9 ASP HA . 25354 1 75 . 1 1 12 12 ASP HB2 H 1 2.914 0.009 . 2 . . . . 9 ASP HB2 . 25354 1 76 . 1 1 12 12 ASP HB3 H 1 2.661 0.027 . 2 . . . . 9 ASP HB3 . 25354 1 77 . 1 1 12 12 ASP C C 13 175.808 0.013 . 1 . . . . 9 ASP CO . 25354 1 78 . 1 1 12 12 ASP CA C 13 54.650 0.081 . 1 . . . . 9 ASP CA . 25354 1 79 . 1 1 12 12 ASP CB C 13 41.054 0.147 . 1 . . . . 9 ASP CB . 25354 1 80 . 1 1 12 12 ASP N N 15 118.610 0.035 . 1 . . . . 9 ASP N . 25354 1 81 . 1 1 13 13 TYR H H 1 8.266 0.004 . 1 . . . . 10 TYR HN . 25354 1 82 . 1 1 13 13 TYR HA H 1 6.107 0.000 . 1 . . . . 10 TYR HA . 25354 1 83 . 1 1 13 13 TYR HB2 H 1 4.393 0.000 . 2 . . . . 10 TYR HB2 . 25354 1 84 . 1 1 13 13 TYR HB3 H 1 2.280 0.007 . 2 . . . . 10 TYR HB3 . 25354 1 85 . 1 1 13 13 TYR C C 13 172.750 0.007 . 1 . . . . 10 TYR CO . 25354 1 86 . 1 1 13 13 TYR CA C 13 59.059 0.061 . 1 . . . . 10 TYR CA . 25354 1 87 . 1 1 13 13 TYR CB C 13 42.392 0.069 . 1 . . . . 10 TYR CB . 25354 1 88 . 1 1 13 13 TYR N N 15 121.294 0.051 . 1 . . . . 10 TYR N . 25354 1 89 . 1 1 14 14 ASP H H 1 7.198 0.002 . 1 . . . . 11 ASP HN . 25354 1 90 . 1 1 14 14 ASP HA H 1 4.703 0.003 . 1 . . . . 11 ASP HA . 25354 1 91 . 1 1 14 14 ASP HB2 H 1 2.299 0.000 . 2 . . . . 11 ASP HB2 . 25354 1 92 . 1 1 14 14 ASP HB3 H 1 2.172 0.003 . 2 . . . . 11 ASP HB3 . 25354 1 93 . 1 1 14 14 ASP C C 13 173.281 0.005 . 1 . . . . 11 ASP CO . 25354 1 94 . 1 1 14 14 ASP CA C 13 52.226 0.060 . 1 . . . . 11 ASP CA . 25354 1 95 . 1 1 14 14 ASP CB C 13 42.211 0.058 . 1 . . . . 11 ASP CB . 25354 1 96 . 1 1 14 14 ASP N N 15 126.437 0.057 . 1 . . . . 11 ASP N . 25354 1 97 . 1 1 15 15 ALA H H 1 7.626 0.002 . 1 . . . . 12 ALA HN . 25354 1 98 . 1 1 15 15 ALA HA H 1 4.116 0.007 . 1 . . . . 12 ALA HA . 25354 1 99 . 1 1 15 15 ALA HB1 H 1 1.282 0.012 . 2 . . . . 12 ALA HB . 25354 1 100 . 1 1 15 15 ALA HB2 H 1 1.282 0.012 . 2 . . . . 12 ALA HB . 25354 1 101 . 1 1 15 15 ALA HB3 H 1 1.282 0.012 . 2 . . . . 12 ALA HB . 25354 1 102 . 1 1 15 15 ALA C C 13 178.471 0.001 . 1 . . . . 12 ALA CO . 25354 1 103 . 1 1 15 15 ALA CA C 13 53.422 0.048 . 1 . . . . 12 ALA CA . 25354 1 104 . 1 1 15 15 ALA CB C 13 20.513 0.043 . 1 . . . . 12 ALA CB . 25354 1 105 . 1 1 15 15 ALA N N 15 124.286 0.040 . 1 . . . . 12 ALA N . 25354 1 106 . 1 1 16 16 ALA H H 1 9.099 0.002 . 1 . . . . 13 ALA HN . 25354 1 107 . 1 1 16 16 ALA HA H 1 4.352 0.009 . 1 . . . . 13 ALA HA . 25354 1 108 . 1 1 16 16 ALA HB1 H 1 1.594 0.009 . 2 . . . . 13 ALA HB . 25354 1 109 . 1 1 16 16 ALA HB2 H 1 1.594 0.009 . 2 . . . . 13 ALA HB . 25354 1 110 . 1 1 16 16 ALA HB3 H 1 1.594 0.009 . 2 . . . . 13 ALA HB . 25354 1 111 . 1 1 16 16 ALA C C 13 177.149 0.020 . 1 . . . . 13 ALA CO . 25354 1 112 . 1 1 16 16 ALA CA C 13 52.162 0.076 . 1 . . . . 13 ALA CA . 25354 1 113 . 1 1 16 16 ALA CB C 13 20.260 0.084 . 1 . . . . 13 ALA CB . 25354 1 114 . 1 1 16 16 ALA N N 15 126.301 0.029 . 1 . . . . 13 ALA N . 25354 1 115 . 1 1 17 17 GLU H H 1 7.050 0.005 . 1 . . . . 14 GLU HN . 25354 1 116 . 1 1 17 17 GLU HA H 1 4.601 0.003 . 1 . . . . 14 GLU HA . 25354 1 117 . 1 1 17 17 GLU HB2 H 1 2.156 0.008 . 2 . . . . 14 GLU HB2 . 25354 1 118 . 1 1 17 17 GLU HB3 H 1 1.696 0.005 . 2 . . . . 14 GLU HB3 . 25354 1 119 . 1 1 17 17 GLU C C 13 177.325 0.003 . 1 . . . . 14 GLU CO . 25354 1 120 . 1 1 17 17 GLU CA C 13 53.726 0.093 . 1 . . . . 14 GLU CA . 25354 1 121 . 1 1 17 17 GLU CB C 13 33.733 0.091 . 1 . . . . 14 GLU CB . 25354 1 122 . 1 1 17 17 GLU N N 15 114.374 0.051 . 1 . . . . 14 GLU N . 25354 1 123 . 1 1 18 18 ASP H H 1 9.007 0.003 . 1 . . . . 15 ASP HN . 25354 1 124 . 1 1 18 18 ASP HA H 1 4.417 0.008 . 1 . . . . 15 ASP HA . 25354 1 125 . 1 1 18 18 ASP HB2 H 1 2.724 0.007 . 2 . . . . 15 ASP HB . 25354 1 126 . 1 1 18 18 ASP HB3 H 1 2.724 0.007 . 2 . . . . 15 ASP HB . 25354 1 127 . 1 1 18 18 ASP C C 13 176.094 0.011 . 1 . . . . 15 ASP CO . 25354 1 128 . 1 1 18 18 ASP CA C 13 56.624 0.062 . 1 . . . . 15 ASP CA . 25354 1 129 . 1 1 18 18 ASP CB C 13 40.645 0.023 . 1 . . . . 15 ASP CB . 25354 1 130 . 1 1 18 18 ASP N N 15 120.094 0.025 . 1 . . . . 15 ASP N . 25354 1 131 . 1 1 19 19 ASN H H 1 7.929 0.005 . 1 . . . . 16 ASN HN . 25354 1 132 . 1 1 19 19 ASN HA H 1 4.881 0.000 . 1 . . . . 16 ASN HA . 25354 1 133 . 1 1 19 19 ASN HB2 H 1 3.224 0.007 . 2 . . . . 16 ASN HB2 . 25354 1 134 . 1 1 19 19 ASN HB3 H 1 2.828 0.011 . 2 . . . . 16 ASN HB3 . 25354 1 135 . 1 1 19 19 ASN C C 13 175.535 0.003 . 1 . . . . 16 ASN CO . 25354 1 136 . 1 1 19 19 ASN CA C 13 52.366 0.034 . 1 . . . . 16 ASN CA . 25354 1 137 . 1 1 19 19 ASN CB C 13 37.394 0.041 . 1 . . . . 16 ASN CB . 25354 1 138 . 1 1 19 19 ASN N N 15 114.465 0.037 . 1 . . . . 16 ASN N . 25354 1 139 . 1 1 20 20 GLU H H 1 7.555 0.003 . 1 . . . . 17 GLU HN . 25354 1 140 . 1 1 20 20 GLU HA H 1 5.401 0.010 . 1 . . . . 17 GLU HA . 25354 1 141 . 1 1 20 20 GLU HB2 H 1 2.768 0.012 . 2 . . . . 17 GLU HB2 . 25354 1 142 . 1 1 20 20 GLU HB3 H 1 2.297 0.019 . 2 . . . . 17 GLU HB3 . 25354 1 143 . 1 1 20 20 GLU HG2 H 1 2.891 0.000 . 2 . . . . 17 GLU HG2 . 25354 1 144 . 1 1 20 20 GLU HG3 H 1 2.277 0.007 . 2 . . . . 17 GLU HG3 . 25354 1 145 . 1 1 20 20 GLU C C 13 176.627 0.004 . 1 . . . . 17 GLU CO . 25354 1 146 . 1 1 20 20 GLU CA C 13 55.219 0.038 . 1 . . . . 17 GLU CA . 25354 1 147 . 1 1 20 20 GLU CB C 13 33.759 0.066 . 1 . . . . 17 GLU CB . 25354 1 148 . 1 1 20 20 GLU CG C 13 36.538 0.109 . 1 . . . . 17 GLU CG . 25354 1 149 . 1 1 20 20 GLU N N 15 118.913 0.027 . 1 . . . . 17 GLU N . 25354 1 150 . 1 1 21 21 LEU H H 1 8.849 0.002 . 1 . . . . 18 LEU HN . 25354 1 151 . 1 1 21 21 LEU HA H 1 4.529 0.001 . 1 . . . . 18 LEU HA . 25354 1 152 . 1 1 21 21 LEU HB2 H 1 1.752 0.012 . 2 . . . . 18 LEU HB2 . 25354 1 153 . 1 1 21 21 LEU HB3 H 1 1.580 0.010 . 2 . . . . 18 LEU HB3 . 25354 1 154 . 1 1 21 21 LEU C C 13 174.224 0.006 . 1 . . . . 18 LEU CO . 25354 1 155 . 1 1 21 21 LEU CA C 13 54.251 0.029 . 1 . . . . 18 LEU CA . 25354 1 156 . 1 1 21 21 LEU CB C 13 46.623 0.036 . 1 . . . . 18 LEU CB . 25354 1 157 . 1 1 21 21 LEU N N 15 123.003 0.022 . 1 . . . . 18 LEU N . 25354 1 158 . 1 1 22 22 THR H H 1 7.341 0.003 . 1 . . . . 19 THR HN . 25354 1 159 . 1 1 22 22 THR HA H 1 4.867 0.004 . 1 . . . . 19 THR HA . 25354 1 160 . 1 1 22 22 THR HB H 1 3.923 0.010 . 1 . . . . 19 THR HB . 25354 1 161 . 1 1 22 22 THR C C 13 174.490 0.021 . 1 . . . . 19 THR CO . 25354 1 162 . 1 1 22 22 THR CA C 13 61.744 0.091 . 1 . . . . 19 THR CA . 25354 1 163 . 1 1 22 22 THR CB C 13 71.787 0.002 . 1 . . . . 19 THR CB . 25354 1 164 . 1 1 22 22 THR N N 15 114.858 0.033 . 1 . . . . 19 THR N . 25354 1 165 . 1 1 23 23 PHE H H 1 9.034 0.002 . 1 . . . . 20 PHE HN . 25354 1 166 . 1 1 23 23 PHE HA H 1 5.067 0.004 . 1 . . . . 20 PHE HA . 25354 1 167 . 1 1 23 23 PHE HB2 H 1 3.652 0.015 . 2 . . . . 20 PHE HB2 . 25354 1 168 . 1 1 23 23 PHE HB3 H 1 3.275 0.004 . 2 . . . . 20 PHE HB3 . 25354 1 169 . 1 1 23 23 PHE C C 13 174.972 0.046 . 1 . . . . 20 PHE CO . 25354 1 170 . 1 1 23 23 PHE CA C 13 55.639 0.008 . 1 . . . . 20 PHE CA . 25354 1 171 . 1 1 23 23 PHE CB C 13 41.347 0.088 . 1 . . . . 20 PHE CB . 25354 1 172 . 1 1 23 23 PHE N N 15 120.799 0.050 . 1 . . . . 20 PHE N . 25354 1 173 . 1 1 24 24 VAL H H 1 9.257 0.003 . 1 . . . . 21 VAL HN . 25354 1 174 . 1 1 24 24 VAL HA H 1 4.997 0.008 . 1 . . . . 21 VAL HA . 25354 1 175 . 1 1 24 24 VAL HB H 1 2.214 0.008 . 1 . . . . 21 VAL HB . 25354 1 176 . 1 1 24 24 VAL HG11 H 1 0.912 0.012 . 2 . . . . 21 VAL HG1 . 25354 1 177 . 1 1 24 24 VAL HG12 H 1 0.912 0.012 . 2 . . . . 21 VAL HG1 . 25354 1 178 . 1 1 24 24 VAL HG13 H 1 0.912 0.012 . 2 . . . . 21 VAL HG1 . 25354 1 179 . 1 1 24 24 VAL HG21 H 1 0.865 0.002 . 2 . . . . 21 VAL HG2 . 25354 1 180 . 1 1 24 24 VAL HG22 H 1 0.865 0.002 . 2 . . . . 21 VAL HG2 . 25354 1 181 . 1 1 24 24 VAL HG23 H 1 0.865 0.002 . 2 . . . . 21 VAL HG2 . 25354 1 182 . 1 1 24 24 VAL C C 13 174.946 0.023 . 1 . . . . 21 VAL CO . 25354 1 183 . 1 1 24 24 VAL CA C 13 59.187 0.061 . 1 . . . . 21 VAL CA . 25354 1 184 . 1 1 24 24 VAL CB C 13 35.720 0.086 . 1 . . . . 21 VAL CB . 25354 1 185 . 1 1 24 24 VAL CG1 C 13 22.008 0.025 . 2 . . . . 21 VAL CG1 . 25354 1 186 . 1 1 24 24 VAL CG2 C 13 19.368 0.027 . 2 . . . . 21 VAL CG2 . 25354 1 187 . 1 1 24 24 VAL N N 15 116.952 0.032 . 1 . . . . 21 VAL N . 25354 1 188 . 1 1 25 25 GLU H H 1 8.794 0.002 . 1 . . . . 22 GLU HN . 25354 1 189 . 1 1 25 25 GLU HA H 1 3.219 0.007 . 1 . . . . 22 GLU HA . 25354 1 190 . 1 1 25 25 GLU HB2 H 1 1.790 0.005 . 2 . . . . 22 GLU HB . 25354 1 191 . 1 1 25 25 GLU HB3 H 1 1.790 0.005 . 2 . . . . 22 GLU HB . 25354 1 192 . 1 1 25 25 GLU HG2 H 1 2.138 0.005 . 2 . . . . 22 GLU HG2 . 25354 1 193 . 1 1 25 25 GLU HG3 H 1 2.029 0.000 . 2 . . . . 22 GLU HG3 . 25354 1 194 . 1 1 25 25 GLU C C 13 176.638 0.000 . 1 . . . . 22 GLU CO . 25354 1 195 . 1 1 25 25 GLU CA C 13 58.565 0.055 . 1 . . . . 22 GLU CA . 25354 1 196 . 1 1 25 25 GLU CB C 13 30.220 0.077 . 1 . . . . 22 GLU CB . 25354 1 197 . 1 1 25 25 GLU CG C 13 35.245 0.057 . 1 . . . . 22 GLU CG . 25354 1 198 . 1 1 25 25 GLU N N 15 120.930 0.037 . 1 . . . . 22 GLU N . 25354 1 199 . 1 1 26 26 ASN H H 1 8.905 0.002 . 1 . . . . 23 ASN HN . 25354 1 200 . 1 1 26 26 ASN HA H 1 4.237 0.008 . 1 . . . . 23 ASN HA . 25354 1 201 . 1 1 26 26 ASN HB2 H 1 3.354 0.004 . 2 . . . . 23 ASN HB2 . 25354 1 202 . 1 1 26 26 ASN HB3 H 1 3.027 0.012 . 2 . . . . 23 ASN HB3 . 25354 1 203 . 1 1 26 26 ASN C C 13 175.131 0.009 . 1 . . . . 23 ASN CO . 25354 1 204 . 1 1 26 26 ASN CA C 13 56.267 0.061 . 1 . . . . 23 ASN CA . 25354 1 205 . 1 1 26 26 ASN CB C 13 37.908 0.032 . 1 . . . . 23 ASN CB . 25354 1 206 . 1 1 26 26 ASN N N 15 117.454 0.046 . 1 . . . . 23 ASN N . 25354 1 207 . 1 1 27 27 ASP H H 1 8.644 0.002 . 1 . . . . 24 ASP HN . 25354 1 208 . 1 1 27 27 ASP HA H 1 4.607 0.004 . 1 . . . . 24 ASP HA . 25354 1 209 . 1 1 27 27 ASP HB2 H 1 2.930 0.004 . 2 . . . . 24 ASP HB2 . 25354 1 210 . 1 1 27 27 ASP HB3 H 1 2.579 0.004 . 2 . . . . 24 ASP HB3 . 25354 1 211 . 1 1 27 27 ASP C C 13 175.536 0.007 . 1 . . . . 24 ASP CO . 25354 1 212 . 1 1 27 27 ASP CA C 13 56.187 0.090 . 1 . . . . 24 ASP CA . 25354 1 213 . 1 1 27 27 ASP CB C 13 41.401 0.055 . 1 . . . . 24 ASP CB . 25354 1 214 . 1 1 27 27 ASP N N 15 122.782 0.028 . 1 . . . . 24 ASP N . 25354 1 215 . 1 1 28 28 LYS H H 1 8.140 0.002 . 1 . . . . 25 LYS HN . 25354 1 216 . 1 1 28 28 LYS HA H 1 5.034 0.012 . 1 . . . . 25 LYS HA . 25354 1 217 . 1 1 28 28 LYS HB2 H 1 1.846 0.001 . 2 . . . . 25 LYS HB2 . 25354 1 218 . 1 1 28 28 LYS HB3 H 1 1.743 0.005 . 2 . . . . 25 LYS HB3 . 25354 1 219 . 1 1 28 28 LYS HE2 H 1 2.393 0.002 . 1 . . . . 25 LYS HE . 25354 1 220 . 1 1 28 28 LYS HE3 H 1 2.393 0.002 . 1 . . . . 25 LYS HE . 25354 1 221 . 1 1 28 28 LYS C C 13 175.844 0.005 . 1 . . . . 25 LYS CO . 25354 1 222 . 1 1 28 28 LYS CA C 13 55.989 0.074 . 1 . . . . 25 LYS CA . 25354 1 223 . 1 1 28 28 LYS CB C 13 33.927 0.107 . 1 . . . . 25 LYS CB . 25354 1 224 . 1 1 28 28 LYS CG C 13 25.527 0.108 . 1 . . . . 25 LYS CG . 25354 1 225 . 1 1 28 28 LYS CD C 13 29.178 0.026 . 1 . . . . 25 LYS CD . 25354 1 226 . 1 1 28 28 LYS CE C 13 41.566 0.087 . 1 . . . . 25 LYS CE . 25354 1 227 . 1 1 28 28 LYS N N 15 120.308 0.038 . 1 . . . . 25 LYS N . 25354 1 228 . 1 1 29 29 ILE H H 1 9.323 0.002 . 1 . . . . 26 ILE HN . 25354 1 229 . 1 1 29 29 ILE HA H 1 4.684 0.006 . 1 . . . . 26 ILE HA . 25354 1 230 . 1 1 29 29 ILE HB H 1 1.196 0.009 . 1 . . . . 26 ILE HB . 25354 1 231 . 1 1 29 29 ILE HG21 H 1 0.601 0.004 . 1 . . . . 26 ILE HG2 . 25354 1 232 . 1 1 29 29 ILE HG22 H 1 0.601 0.004 . 1 . . . . 26 ILE HG2 . 25354 1 233 . 1 1 29 29 ILE HG23 H 1 0.601 0.004 . 1 . . . . 26 ILE HG2 . 25354 1 234 . 1 1 29 29 ILE HD11 H 1 -0.559 0.004 . 1 . . . . 26 ILE HD1 . 25354 1 235 . 1 1 29 29 ILE HD12 H 1 -0.559 0.004 . 1 . . . . 26 ILE HD1 . 25354 1 236 . 1 1 29 29 ILE HD13 H 1 -0.559 0.004 . 1 . . . . 26 ILE HD1 . 25354 1 237 . 1 1 29 29 ILE C C 13 174.878 0.043 . 1 . . . . 26 ILE CO . 25354 1 238 . 1 1 29 29 ILE CA C 13 60.596 0.101 . 1 . . . . 26 ILE CA . 25354 1 239 . 1 1 29 29 ILE CB C 13 40.690 0.085 . 1 . . . . 26 ILE CB . 25354 1 240 . 1 1 29 29 ILE CG1 C 13 28.128 0.060 . 1 . . . . 26 ILE CG1 . 25354 1 241 . 1 1 29 29 ILE CG2 C 13 19.074 0.034 . 1 . . . . 26 ILE CG2 . 25354 1 242 . 1 1 29 29 ILE CD1 C 13 13.867 0.067 . 1 . . . . 26 ILE CD1 . 25354 1 243 . 1 1 29 29 ILE N N 15 130.988 0.047 . 1 . . . . 26 ILE N . 25354 1 244 . 1 1 30 30 ILE H H 1 9.829 0.002 . 1 . . . . 27 ILE HN . 25354 1 245 . 1 1 30 30 ILE HA H 1 5.125 0.010 . 1 . . . . 27 ILE HA . 25354 1 246 . 1 1 30 30 ILE HB H 1 2.026 0.008 . 1 . . . . 27 ILE HB . 25354 1 247 . 1 1 30 30 ILE HG12 H 1 1.261 0.000 . 2 . . . . 27 ILE HG12 . 25354 1 248 . 1 1 30 30 ILE HG13 H 1 0.906 0.000 . 2 . . . . 27 ILE HG13 . 25354 1 249 . 1 1 30 30 ILE HG21 H 1 0.888 0.002 . 1 . . . . 27 ILE HG2 . 25354 1 250 . 1 1 30 30 ILE HG22 H 1 0.888 0.002 . 1 . . . . 27 ILE HG2 . 25354 1 251 . 1 1 30 30 ILE HG23 H 1 0.888 0.002 . 1 . . . . 27 ILE HG2 . 25354 1 252 . 1 1 30 30 ILE HD11 H 1 0.800 0.000 . 1 . . . . 27 ILE HD1 . 25354 1 253 . 1 1 30 30 ILE HD12 H 1 0.800 0.000 . 1 . . . . 27 ILE HD1 . 25354 1 254 . 1 1 30 30 ILE HD13 H 1 0.800 0.000 . 1 . . . . 27 ILE HD1 . 25354 1 255 . 1 1 30 30 ILE C C 13 174.986 0.073 . 1 . . . . 27 ILE CO . 25354 1 256 . 1 1 30 30 ILE CA C 13 59.430 0.069 . 1 . . . . 27 ILE CA . 25354 1 257 . 1 1 30 30 ILE CB C 13 42.556 0.066 . 1 . . . . 27 ILE CB . 25354 1 258 . 1 1 30 30 ILE CG1 C 13 26.037 0.023 . 1 . . . . 27 ILE CG1 . 25354 1 259 . 1 1 30 30 ILE CG2 C 13 18.263 0.076 . 1 . . . . 27 ILE CG2 . 25354 1 260 . 1 1 30 30 ILE CD1 C 13 14.068 0.019 . 1 . . . . 27 ILE CD1 . 25354 1 261 . 1 1 30 30 ILE N N 15 119.129 0.057 . 1 . . . . 27 ILE N . 25354 1 262 . 1 1 31 31 ASN H H 1 9.073 0.002 . 1 . . . . 28 ASN HN . 25354 1 263 . 1 1 31 31 ASN HA H 1 4.220 0.010 . 1 . . . . 28 ASN HA . 25354 1 264 . 1 1 31 31 ASN HB2 H 1 2.900 0.005 . 2 . . . . 28 ASN HB . 25354 1 265 . 1 1 31 31 ASN HB3 H 1 2.900 0.005 . 2 . . . . 28 ASN HB . 25354 1 266 . 1 1 31 31 ASN C C 13 174.950 0.020 . 1 . . . . 28 ASN CO . 25354 1 267 . 1 1 31 31 ASN CA C 13 53.896 0.040 . 1 . . . . 28 ASN CA . 25354 1 268 . 1 1 31 31 ASN CB C 13 37.072 0.034 . 1 . . . . 28 ASN CB . 25354 1 269 . 1 1 31 31 ASN N N 15 116.006 0.031 . 1 . . . . 28 ASN N . 25354 1 270 . 1 1 32 32 ILE H H 1 7.885 0.002 . 1 . . . . 29 ILE HN . 25354 1 271 . 1 1 32 32 ILE HA H 1 4.656 0.001 . 1 . . . . 29 ILE HA . 25354 1 272 . 1 1 32 32 ILE HB H 1 1.115 0.009 . 1 . . . . 29 ILE HB . 25354 1 273 . 1 1 32 32 ILE HG21 H 1 0.330 0.008 . 1 . . . . 29 ILE HG2 . 25354 1 274 . 1 1 32 32 ILE HG22 H 1 0.330 0.008 . 1 . . . . 29 ILE HG2 . 25354 1 275 . 1 1 32 32 ILE HG23 H 1 0.330 0.008 . 1 . . . . 29 ILE HG2 . 25354 1 276 . 1 1 32 32 ILE HD11 H 1 0.822 0.003 . 1 . . . . 29 ILE HD1 . 25354 1 277 . 1 1 32 32 ILE HD12 H 1 0.822 0.003 . 1 . . . . 29 ILE HD1 . 25354 1 278 . 1 1 32 32 ILE HD13 H 1 0.822 0.003 . 1 . . . . 29 ILE HD1 . 25354 1 279 . 1 1 32 32 ILE C C 13 176.220 0.007 . 1 . . . . 29 ILE CO . 25354 1 280 . 1 1 32 32 ILE CA C 13 62.401 0.102 . 1 . . . . 29 ILE CA . 25354 1 281 . 1 1 32 32 ILE CB C 13 38.959 0.062 . 1 . . . . 29 ILE CB . 25354 1 282 . 1 1 32 32 ILE CG1 C 13 30.633 0.006 . 1 . . . . 29 ILE CG1 . 25354 1 283 . 1 1 32 32 ILE CG2 C 13 18.116 0.057 . 1 . . . . 29 ILE CG2 . 25354 1 284 . 1 1 32 32 ILE CD1 C 13 15.790 0.067 . 1 . . . . 29 ILE CD1 . 25354 1 285 . 1 1 32 32 ILE N N 15 117.242 0.049 . 1 . . . . 29 ILE N . 25354 1 286 . 1 1 33 33 GLU H H 1 9.225 0.002 . 1 . . . . 30 GLU HN . 25354 1 287 . 1 1 33 33 GLU HA H 1 4.086 0.010 . 1 . . . . 30 GLU HA . 25354 1 288 . 1 1 33 33 GLU HB2 H 1 1.894 0.005 . 2 . . . . 30 GLU HB2 . 25354 1 289 . 1 1 33 33 GLU HB3 H 1 1.805 0.000 . 2 . . . . 30 GLU HB3 . 25354 1 290 . 1 1 33 33 GLU HG2 H 1 2.149 0.004 . 2 . . . . 30 GLU HG2 . 25354 1 291 . 1 1 33 33 GLU HG3 H 1 1.994 0.003 . 2 . . . . 30 GLU HG3 . 25354 1 292 . 1 1 33 33 GLU C C 13 175.625 0.004 . 1 . . . . 30 GLU CO . 25354 1 293 . 1 1 33 33 GLU CA C 13 54.249 0.062 . 1 . . . . 30 GLU CA . 25354 1 294 . 1 1 33 33 GLU CB C 13 32.800 0.093 . 1 . . . . 30 GLU CB . 25354 1 295 . 1 1 33 33 GLU CG C 13 36.200 0.043 . 1 . . . . 30 GLU CG . 25354 1 296 . 1 1 33 33 GLU N N 15 125.497 0.030 . 1 . . . . 30 GLU N . 25354 1 297 . 1 1 34 34 PHE H H 1 8.493 0.002 . 1 . . . . 31 PHE HN . 25354 1 298 . 1 1 34 34 PHE HA H 1 4.623 0.003 . 1 . . . . 31 PHE HA . 25354 1 299 . 1 1 34 34 PHE HB2 H 1 2.882 0.011 . 2 . . . . 31 PHE HB . 25354 1 300 . 1 1 34 34 PHE HB3 H 1 2.882 0.011 . 2 . . . . 31 PHE HB . 25354 1 301 . 1 1 34 34 PHE C C 13 176.262 0.025 . 1 . . . . 31 PHE CO . 25354 1 302 . 1 1 34 34 PHE CA C 13 54.710 0.065 . 1 . . . . 31 PHE CA . 25354 1 303 . 1 1 34 34 PHE CB C 13 36.194 0.044 . 1 . . . . 31 PHE CB . 25354 1 304 . 1 1 34 34 PHE N N 15 126.613 0.029 . 1 . . . . 31 PHE N . 25354 1 305 . 1 1 35 35 VAL H H 1 7.683 0.035 . 1 . . . . 32 VAL HN . 25354 1 306 . 1 1 35 35 VAL HA H 1 3.902 0.003 . 1 . . . . 32 VAL HA . 25354 1 307 . 1 1 35 35 VAL HB H 1 2.381 0.007 . 1 . . . . 32 VAL HB . 25354 1 308 . 1 1 35 35 VAL HG11 H 1 0.985 0.008 . 2 . . . . 32 VAL HG . 25354 1 309 . 1 1 35 35 VAL HG12 H 1 0.985 0.008 . 2 . . . . 32 VAL HG . 25354 1 310 . 1 1 35 35 VAL HG13 H 1 0.985 0.008 . 2 . . . . 32 VAL HG . 25354 1 311 . 1 1 35 35 VAL HG21 H 1 0.985 0.008 . 2 . . . . 32 VAL HG . 25354 1 312 . 1 1 35 35 VAL HG22 H 1 0.985 0.008 . 2 . . . . 32 VAL HG . 25354 1 313 . 1 1 35 35 VAL HG23 H 1 0.985 0.008 . 2 . . . . 32 VAL HG . 25354 1 314 . 1 1 35 35 VAL C C 13 176.089 0.003 . 1 . . . . 32 VAL CO . 25354 1 315 . 1 1 35 35 VAL CA C 13 66.237 0.049 . 1 . . . . 32 VAL CA . 25354 1 316 . 1 1 35 35 VAL CB C 13 31.572 0.035 . 1 . . . . 32 VAL CB . 25354 1 317 . 1 1 35 35 VAL CG1 C 13 21.410 0.019 . 1 . . . . 32 VAL CG1 . 25354 1 318 . 1 1 35 35 VAL N N 15 124.651 0.028 . 1 . . . . 32 VAL N . 25354 1 319 . 1 1 36 36 ASP H H 1 8.681 0.002 . 1 . . . . 33 ASP HN . 25354 1 320 . 1 1 36 36 ASP HA H 1 4.704 0.005 . 1 . . . . 33 ASP HA . 25354 1 321 . 1 1 36 36 ASP HB2 H 1 3.142 0.006 . 2 . . . . 33 ASP HB . 25354 1 322 . 1 1 36 36 ASP HB3 H 1 3.142 0.006 . 2 . . . . 33 ASP HB . 25354 1 323 . 1 1 36 36 ASP C C 13 174.588 0.003 . 1 . . . . 33 ASP CO . 25354 1 324 . 1 1 36 36 ASP CA C 13 53.477 0.063 . 1 . . . . 33 ASP CA . 25354 1 325 . 1 1 36 36 ASP CB C 13 42.752 0.034 . 1 . . . . 33 ASP CB . 25354 1 326 . 1 1 36 36 ASP N N 15 118.933 0.066 . 1 . . . . 33 ASP N . 25354 1 327 . 1 1 37 37 ASP H H 1 8.275 0.004 . 1 . . . . 34 ASP HN . 25354 1 328 . 1 1 37 37 ASP HA H 1 4.614 0.000 . 1 . . . . 34 ASP HA . 25354 1 329 . 1 1 37 37 ASP HB2 H 1 2.670 0.017 . 2 . . . . 34 ASP HB2 . 25354 1 330 . 1 1 37 37 ASP HB3 H 1 2.520 0.010 . 2 . . . . 34 ASP HB3 . 25354 1 331 . 1 1 37 37 ASP C C 13 177.775 0.008 . 1 . . . . 34 ASP CO . 25354 1 332 . 1 1 37 37 ASP CA C 13 57.268 0.079 . 1 . . . . 34 ASP CA . 25354 1 333 . 1 1 37 37 ASP CB C 13 40.991 0.065 . 1 . . . . 34 ASP CB . 25354 1 334 . 1 1 37 37 ASP N N 15 115.031 0.048 . 1 . . . . 34 ASP N . 25354 1 335 . 1 1 38 38 ASP H H 1 8.787 0.002 . 1 . . . . 35 ASP HN . 25354 1 336 . 1 1 38 38 ASP HA H 1 4.381 0.008 . 1 . . . . 35 ASP HA . 25354 1 337 . 1 1 38 38 ASP HB2 H 1 2.648 0.005 . 2 . . . . 35 ASP HB2 . 25354 1 338 . 1 1 38 38 ASP HB3 H 1 2.351 0.009 . 2 . . . . 35 ASP HB3 . 25354 1 339 . 1 1 38 38 ASP C C 13 175.798 0.019 . 1 . . . . 35 ASP CO . 25354 1 340 . 1 1 38 38 ASP CA C 13 55.255 0.075 . 1 . . . . 35 ASP CA . 25354 1 341 . 1 1 38 38 ASP CB C 13 43.012 0.062 . 1 . . . . 35 ASP CB . 25354 1 342 . 1 1 38 38 ASP N N 15 117.623 0.032 . 1 . . . . 35 ASP N . 25354 1 343 . 1 1 39 39 TRP H H 1 8.162 0.002 . 1 . . . . 36 TRP HN . 25354 1 344 . 1 1 39 39 TRP HA H 1 4.704 0.003 . 1 . . . . 36 TRP HA . 25354 1 345 . 1 1 39 39 TRP HB2 H 1 2.906 0.004 . 2 . . . . 36 TRP HB . 25354 1 346 . 1 1 39 39 TRP HB3 H 1 2.906 0.004 . 2 . . . . 36 TRP HB . 25354 1 347 . 1 1 39 39 TRP C C 13 172.995 0.005 . 1 . . . . 36 TRP CO . 25354 1 348 . 1 1 39 39 TRP CA C 13 56.579 0.013 . 1 . . . . 36 TRP CA . 25354 1 349 . 1 1 39 39 TRP CB C 13 31.535 0.037 . 1 . . . . 36 TRP CB . 25354 1 350 . 1 1 39 39 TRP N N 15 123.175 0.021 . 1 . . . . 36 TRP N . 25354 1 351 . 1 1 40 40 TRP H H 1 8.333 0.002 . 1 . . . . 37 TRP HN . 25354 1 352 . 1 1 40 40 TRP HA H 1 5.333 0.010 . 1 . . . . 37 TRP HA . 25354 1 353 . 1 1 40 40 TRP HB2 H 1 2.852 0.009 . 2 . . . . 37 TRP HB2 . 25354 1 354 . 1 1 40 40 TRP HB3 H 1 2.093 0.005 . 2 . . . . 37 TRP HB3 . 25354 1 355 . 1 1 40 40 TRP C C 13 172.193 0.005 . 1 . . . . 37 TRP CO . 25354 1 356 . 1 1 40 40 TRP CA C 13 51.960 0.033 . 1 . . . . 37 TRP CA . 25354 1 357 . 1 1 40 40 TRP CB C 13 33.894 0.018 . 1 . . . . 37 TRP CB . 25354 1 358 . 1 1 40 40 TRP N N 15 121.884 0.037 . 1 . . . . 37 TRP N . 25354 1 359 . 1 1 41 41 LEU H H 1 8.719 0.002 . 1 . . . . 38 LEU HN . 25354 1 360 . 1 1 41 41 LEU HA H 1 5.248 0.012 . 1 . . . . 38 LEU HA . 25354 1 361 . 1 1 41 41 LEU HB2 H 1 1.816 0.007 . 2 . . . . 38 LEU HB2 . 25354 1 362 . 1 1 41 41 LEU HB3 H 1 1.499 0.004 . 2 . . . . 38 LEU HB3 . 25354 1 363 . 1 1 41 41 LEU HG H 1 1.604 0.003 . 1 . . . . 38 LEU HG . 25354 1 364 . 1 1 41 41 LEU HD11 H 1 0.874 0.007 . 2 . . . . 38 LEU HD1 . 25354 1 365 . 1 1 41 41 LEU HD12 H 1 0.874 0.007 . 2 . . . . 38 LEU HD1 . 25354 1 366 . 1 1 41 41 LEU HD13 H 1 0.874 0.007 . 2 . . . . 38 LEU HD1 . 25354 1 367 . 1 1 41 41 LEU HD21 H 1 0.924 0.003 . 2 . . . . 38 LEU HD2 . 25354 1 368 . 1 1 41 41 LEU HD22 H 1 0.924 0.003 . 2 . . . . 38 LEU HD2 . 25354 1 369 . 1 1 41 41 LEU HD23 H 1 0.924 0.003 . 2 . . . . 38 LEU HD2 . 25354 1 370 . 1 1 41 41 LEU C C 13 176.320 0.005 . 1 . . . . 38 LEU CO . 25354 1 371 . 1 1 41 41 LEU CA C 13 53.695 0.069 . 1 . . . . 38 LEU CA . 25354 1 372 . 1 1 41 41 LEU CB C 13 46.630 0.036 . 1 . . . . 38 LEU CB . 25354 1 373 . 1 1 41 41 LEU CG C 13 27.486 0.045 . 1 . . . . 38 LEU CG . 25354 1 374 . 1 1 41 41 LEU CD1 C 13 25.531 0.061 . 2 . . . . 38 LEU CD1 . 25354 1 375 . 1 1 41 41 LEU CD2 C 13 23.947 0.022 . 2 . . . . 38 LEU CD2 . 25354 1 376 . 1 1 41 41 LEU N N 15 121.454 0.030 . 1 . . . . 38 LEU N . 25354 1 377 . 1 1 42 42 GLY H H 1 8.758 0.004 . 1 . . . . 39 GLY HN . 25354 1 378 . 1 1 42 42 GLY HA2 H 1 4.649 0.001 . 2 . . . . 39 GLY HA2 . 25354 1 379 . 1 1 42 42 GLY HA3 H 1 3.744 0.003 . 2 . . . . 39 GLY HA3 . 25354 1 380 . 1 1 42 42 GLY C C 13 169.692 0.034 . 1 . . . . 39 GLY CO . 25354 1 381 . 1 1 42 42 GLY CA C 13 45.879 0.071 . 1 . . . . 39 GLY CA . 25354 1 382 . 1 1 42 42 GLY N N 15 109.272 0.075 . 1 . . . . 39 GLY N . 25354 1 383 . 1 1 43 43 GLU H H 1 8.593 0.004 . 1 . . . . 40 GLU HN . 25354 1 384 . 1 1 43 43 GLU HA H 1 5.656 0.010 . 1 . . . . 40 GLU HA . 25354 1 385 . 1 1 43 43 GLU HB2 H 1 1.841 0.011 . 2 . . . . 40 GLU HB . 25354 1 386 . 1 1 43 43 GLU HB3 H 1 1.841 0.011 . 2 . . . . 40 GLU HB . 25354 1 387 . 1 1 43 43 GLU HG2 H 1 2.093 0.002 . 2 . . . . 40 GLU HG2 . 25354 1 388 . 1 1 43 43 GLU HG3 H 1 1.847 0.003 . 2 . . . . 40 GLU HG3 . 25354 1 389 . 1 1 43 43 GLU C C 13 175.677 0.005 . 1 . . . . 40 GLU CO . 25354 1 390 . 1 1 43 43 GLU CA C 13 52.642 0.097 . 1 . . . . 40 GLU CA . 25354 1 391 . 1 1 43 43 GLU CB C 13 33.824 0.071 . 1 . . . . 40 GLU CB . 25354 1 392 . 1 1 43 43 GLU CG C 13 35.578 0.070 . 1 . . . . 40 GLU CG . 25354 1 393 . 1 1 43 43 GLU N N 15 119.835 0.046 . 1 . . . . 40 GLU N . 25354 1 394 . 1 1 44 44 LEU H H 1 9.527 0.002 . 1 . . . . 41 LEU HN . 25354 1 395 . 1 1 44 44 LEU HA H 1 4.643 0.003 . 1 . . . . 41 LEU HA . 25354 1 396 . 1 1 44 44 LEU HB2 H 1 2.025 0.002 . 2 . . . . 41 LEU HB2 . 25354 1 397 . 1 1 44 44 LEU HB3 H 1 1.959 0.014 . 2 . . . . 41 LEU HB3 . 25354 1 398 . 1 1 44 44 LEU C C 13 178.311 0.012 . 1 . . . . 41 LEU CO . 25354 1 399 . 1 1 44 44 LEU CA C 13 54.773 0.040 . 1 . . . . 41 LEU CA . 25354 1 400 . 1 1 44 44 LEU CB C 13 41.450 0.033 . 1 . . . . 41 LEU CB . 25354 1 401 . 1 1 44 44 LEU N N 15 126.401 0.038 . 1 . . . . 41 LEU N . 25354 1 402 . 1 1 45 45 GLU H H 1 8.192 0.004 . 1 . . . . 42 GLU HN . 25354 1 403 . 1 1 45 45 GLU HA H 1 3.848 0.007 . 1 . . . . 42 GLU HA . 25354 1 404 . 1 1 45 45 GLU HB2 H 1 2.188 0.010 . 2 . . . . 42 GLU HB2 . 25354 1 405 . 1 1 45 45 GLU HB3 H 1 1.813 0.007 . 2 . . . . 42 GLU HB3 . 25354 1 406 . 1 1 45 45 GLU HG2 H 1 2.165 0.006 . 2 . . . . 42 GLU HG . 25354 1 407 . 1 1 45 45 GLU HG3 H 1 2.165 0.006 . 2 . . . . 42 GLU HG . 25354 1 408 . 1 1 45 45 GLU C C 13 178.579 0.009 . 1 . . . . 42 GLU CO . 25354 1 409 . 1 1 45 45 GLU CA C 13 59.685 0.099 . 1 . . . . 42 GLU CA . 25354 1 410 . 1 1 45 45 GLU CB C 13 30.543 0.073 . 1 . . . . 42 GLU CB . 25354 1 411 . 1 1 45 45 GLU CG C 13 36.910 0.054 . 1 . . . . 42 GLU CG . 25354 1 412 . 1 1 45 45 GLU N N 15 129.513 0.021 . 1 . . . . 42 GLU N . 25354 1 413 . 1 1 46 46 LYS H H 1 9.250 0.002 . 1 . . . . 43 LYS HN . 25354 1 414 . 1 1 46 46 LYS HA H 1 4.202 0.007 . 1 . . . . 43 LYS HA . 25354 1 415 . 1 1 46 46 LYS HB2 H 1 2.085 0.006 . 2 . . . . 43 LYS HB2 . 25354 1 416 . 1 1 46 46 LYS HB3 H 1 1.756 0.016 . 2 . . . . 43 LYS HB3 . 25354 1 417 . 1 1 46 46 LYS HG2 H 1 1.456 0.002 . 2 . . . . 43 LYS HG2 . 25354 1 418 . 1 1 46 46 LYS HG3 H 1 1.324 0.140 . 2 . . . . 43 LYS HG3 . 25354 1 419 . 1 1 46 46 LYS C C 13 176.762 0.001 . 1 . . . . 43 LYS CO . 25354 1 420 . 1 1 46 46 LYS CA C 13 58.603 0.041 . 1 . . . . 43 LYS CA . 25354 1 421 . 1 1 46 46 LYS CB C 13 32.116 0.071 . 1 . . . . 43 LYS CB . 25354 1 422 . 1 1 46 46 LYS CG C 13 24.303 0.063 . 1 . . . . 43 LYS CG . 25354 1 423 . 1 1 46 46 LYS CD C 13 29.859 0.000 . 1 . . . . 43 LYS CD . 25354 1 424 . 1 1 46 46 LYS CE C 13 42.259 0.042 . 1 . . . . 43 LYS CE . 25354 1 425 . 1 1 46 46 LYS N N 15 113.800 0.053 . 1 . . . . 43 LYS N . 25354 1 426 . 1 1 47 47 ASP H H 1 6.842 0.004 . 1 . . . . 44 ASP HN . 25354 1 427 . 1 1 47 47 ASP HA H 1 4.891 0.000 . 1 . . . . 44 ASP HA . 25354 1 428 . 1 1 47 47 ASP HB2 H 1 3.133 0.000 . 2 . . . . 44 ASP HB2 . 25354 1 429 . 1 1 47 47 ASP HB3 H 1 2.529 0.004 . 2 . . . . 44 ASP HB3 . 25354 1 430 . 1 1 47 47 ASP C C 13 177.243 0.004 . 1 . . . . 44 ASP CO . 25354 1 431 . 1 1 47 47 ASP CA C 13 53.535 0.071 . 1 . . . . 44 ASP CA . 25354 1 432 . 1 1 47 47 ASP CB C 13 42.459 0.045 . 1 . . . . 44 ASP CB . 25354 1 433 . 1 1 47 47 ASP N N 15 114.482 0.028 . 1 . . . . 44 ASP N . 25354 1 434 . 1 1 48 48 GLY H H 1 8.419 0.003 . 1 . . . . 45 GLY HN . 25354 1 435 . 1 1 48 48 GLY HA2 H 1 4.222 0.008 . 2 . . . . 45 GLY HA2 . 25354 1 436 . 1 1 48 48 GLY HA3 H 1 4.099 0.002 . 2 . . . . 45 GLY HA3 . 25354 1 437 . 1 1 48 48 GLY C C 13 174.473 0.000 . 1 . . . . 45 GLY CO . 25354 1 438 . 1 1 48 48 GLY CA C 13 46.175 0.035 . 1 . . . . 45 GLY CA . 25354 1 439 . 1 1 48 48 GLY N N 15 109.898 0.047 . 1 . . . . 45 GLY N . 25354 1 440 . 1 1 49 49 SER H H 1 8.694 0.003 . 1 . . . . 46 SER HN . 25354 1 441 . 1 1 49 49 SER HA H 1 4.264 0.011 . 1 . . . . 46 SER HA . 25354 1 442 . 1 1 49 49 SER HB2 H 1 3.992 0.006 . 2 . . . . 46 SER HB . 25354 1 443 . 1 1 49 49 SER HB3 H 1 3.992 0.006 . 2 . . . . 46 SER HB . 25354 1 444 . 1 1 49 49 SER C C 13 172.639 0.005 . 1 . . . . 46 SER CO . 25354 1 445 . 1 1 49 49 SER CA C 13 59.806 0.097 . 1 . . . . 46 SER CA . 25354 1 446 . 1 1 49 49 SER CB C 13 63.828 0.070 . 1 . . . . 46 SER CB . 25354 1 447 . 1 1 49 49 SER N N 15 118.417 0.050 . 1 . . . . 46 SER N . 25354 1 448 . 1 1 50 50 LYS H H 1 8.383 0.002 . 1 . . . . 47 LYS HN . 25354 1 449 . 1 1 50 50 LYS HA H 1 5.733 0.011 . 1 . . . . 47 LYS HA . 25354 1 450 . 1 1 50 50 LYS HB2 H 1 1.828 0.008 . 2 . . . . 47 LYS HB2 . 25354 1 451 . 1 1 50 50 LYS HB3 H 1 1.691 0.007 . 2 . . . . 47 LYS HB3 . 25354 1 452 . 1 1 50 50 LYS HG2 H 1 1.567 0.004 . 2 . . . . 47 LYS HG2 . 25354 1 453 . 1 1 50 50 LYS HG3 H 1 1.322 0.007 . 2 . . . . 47 LYS HG3 . 25354 1 454 . 1 1 50 50 LYS HD2 H 1 1.697 0.005 . 2 . . . . 47 LYS HD . 25354 1 455 . 1 1 50 50 LYS HD3 H 1 1.697 0.005 . 2 . . . . 47 LYS HD . 25354 1 456 . 1 1 50 50 LYS HE2 H 1 1.652 0.000 . 2 . . . . 47 LYS HE2 . 25354 1 457 . 1 1 50 50 LYS HE3 H 1 1.443 0.002 . 2 . . . . 47 LYS HE3 . 25354 1 458 . 1 1 50 50 LYS C C 13 176.841 0.006 . 1 . . . . 47 LYS CO . 25354 1 459 . 1 1 50 50 LYS CA C 13 55.128 0.150 . 1 . . . . 47 LYS CA . 25354 1 460 . 1 1 50 50 LYS CB C 13 37.085 0.042 . 1 . . . . 47 LYS CB . 25354 1 461 . 1 1 50 50 LYS CG C 13 25.256 0.120 . 1 . . . . 47 LYS CG . 25354 1 462 . 1 1 50 50 LYS CD C 13 29.788 0.050 . 1 . . . . 47 LYS CD . 25354 1 463 . 1 1 50 50 LYS CE C 13 42.346 0.087 . 1 . . . . 47 LYS CE . 25354 1 464 . 1 1 50 50 LYS N N 15 119.763 0.032 . 1 . . . . 47 LYS N . 25354 1 465 . 1 1 51 51 GLY H H 1 8.729 0.004 . 1 . . . . 48 GLY HN . 25354 1 466 . 1 1 51 51 GLY HA2 H 1 4.121 0.012 . 1 . . . . 48 GLY HA . 25354 1 467 . 1 1 51 51 GLY HA3 H 1 4.121 0.012 . 1 . . . . 48 GLY HA . 25354 1 468 . 1 1 51 51 GLY C C 13 171.428 0.008 . 1 . . . . 48 GLY CO . 25354 1 469 . 1 1 51 51 GLY CA C 13 45.522 0.166 . 1 . . . . 48 GLY CA . 25354 1 470 . 1 1 51 51 GLY N N 15 109.158 0.039 . 1 . . . . 48 GLY N . 25354 1 471 . 1 1 52 52 LEU H H 1 8.818 0.002 . 1 . . . . 49 LEU HN . 25354 1 472 . 1 1 52 52 LEU HA H 1 5.659 0.011 . 1 . . . . 49 LEU HA . 25354 1 473 . 1 1 52 52 LEU HB2 H 1 1.681 0.006 . 1 . . . . 49 LEU HB . 25354 1 474 . 1 1 52 52 LEU HB3 H 1 1.681 0.006 . 1 . . . . 49 LEU HB . 25354 1 475 . 1 1 52 52 LEU HG H 1 1.792 0.008 . 1 . . . . 49 LEU HG . 25354 1 476 . 1 1 52 52 LEU HD11 H 1 0.942 0.002 . 2 . . . . 49 LEU HD1 . 25354 1 477 . 1 1 52 52 LEU HD12 H 1 0.942 0.002 . 2 . . . . 49 LEU HD1 . 25354 1 478 . 1 1 52 52 LEU HD13 H 1 0.942 0.002 . 2 . . . . 49 LEU HD1 . 25354 1 479 . 1 1 52 52 LEU HD21 H 1 0.849 0.003 . 2 . . . . 49 LEU HD2 . 25354 1 480 . 1 1 52 52 LEU HD22 H 1 0.849 0.003 . 2 . . . . 49 LEU HD2 . 25354 1 481 . 1 1 52 52 LEU HD23 H 1 0.849 0.003 . 2 . . . . 49 LEU HD2 . 25354 1 482 . 1 1 52 52 LEU C C 13 177.919 0.038 . 1 . . . . 49 LEU CO . 25354 1 483 . 1 1 52 52 LEU CA C 13 54.637 0.106 . 1 . . . . 49 LEU CA . 25354 1 484 . 1 1 52 52 LEU CB C 13 45.850 0.029 . 1 . . . . 49 LEU CB . 25354 1 485 . 1 1 52 52 LEU CG C 13 27.492 0.286 . 1 . . . . 49 LEU CG . 25354 1 486 . 1 1 52 52 LEU CD1 C 13 25.304 0.180 . 2 . . . . 49 LEU CD1 . 25354 1 487 . 1 1 52 52 LEU CD2 C 13 24.134 0.262 . 2 . . . . 49 LEU CD2 . 25354 1 488 . 1 1 52 52 LEU N N 15 120.678 0.035 . 1 . . . . 49 LEU N . 25354 1 489 . 1 1 53 53 PHE H H 1 9.284 0.002 . 1 . . . . 50 PHE HN . 25354 1 490 . 1 1 53 53 PHE HA H 1 5.110 0.000 . 1 . . . . 50 PHE HA . 25354 1 491 . 1 1 53 53 PHE HB2 H 1 3.287 0.005 . 2 . . . . 50 PHE HB2 . 25354 1 492 . 1 1 53 53 PHE HB3 H 1 2.779 0.002 . 2 . . . . 50 PHE HB3 . 25354 1 493 . 1 1 53 53 PHE C C 13 177.911 0.000 . 1 . . . . 50 PHE CO . 25354 1 494 . 1 1 53 53 PHE CA C 13 55.419 0.086 . 1 . . . . 50 PHE CA . 25354 1 495 . 1 1 53 53 PHE CB C 13 39.712 0.051 . 1 . . . . 50 PHE CB . 25354 1 496 . 1 1 53 53 PHE N N 15 115.387 0.041 . 1 . . . . 50 PHE N . 25354 1 497 . 1 1 54 54 PRO HA H 1 3.712 0.008 . 1 . . . . 51 PRO HA . 25354 1 498 . 1 1 54 54 PRO HB2 H 1 1.462 0.004 . 2 . . . . 51 PRO HB2 . 25354 1 499 . 1 1 54 54 PRO HB3 H 1 1.200 0.009 . 2 . . . . 51 PRO HB3 . 25354 1 500 . 1 1 54 54 PRO HG2 H 1 0.898 0.006 . 2 . . . . 51 PRO HG2 . 25354 1 501 . 1 1 54 54 PRO HG3 H 1 0.623 0.003 . 2 . . . . 51 PRO HG3 . 25354 1 502 . 1 1 54 54 PRO HD2 H 1 2.683 0.007 . 2 . . . . 51 PRO HD2 . 25354 1 503 . 1 1 54 54 PRO HD3 H 1 2.393 0.006 . 2 . . . . 51 PRO HD3 . 25354 1 504 . 1 1 54 54 PRO C C 13 178.744 0.000 . 1 . . . . 51 PRO CO . 25354 1 505 . 1 1 54 54 PRO CA C 13 61.043 0.065 . 1 . . . . 51 PRO CA . 25354 1 506 . 1 1 54 54 PRO CB C 13 30.559 0.098 . 1 . . . . 51 PRO CB . 25354 1 507 . 1 1 54 54 PRO CG C 13 27.707 0.092 . 1 . . . . 51 PRO CG . 25354 1 508 . 1 1 54 54 PRO CD C 13 50.036 0.060 . 1 . . . . 51 PRO CD . 25354 1 509 . 1 1 55 55 SER H H 1 7.642 0.004 . 1 . . . . 52 SER HN . 25354 1 510 . 1 1 55 55 SER HA H 1 2.724 0.001 . 1 . . . . 52 SER HA . 25354 1 511 . 1 1 55 55 SER HB2 H 1 1.765 0.010 . 2 . . . . 52 SER HB2 . 25354 1 512 . 1 1 55 55 SER HB3 H 1 1.347 0.011 . 2 . . . . 52 SER HB3 . 25354 1 513 . 1 1 55 55 SER C C 13 175.112 0.008 . 1 . . . . 52 SER CO . 25354 1 514 . 1 1 55 55 SER CA C 13 59.768 0.108 . 1 . . . . 52 SER CA . 25354 1 515 . 1 1 55 55 SER CB C 13 60.802 0.073 . 1 . . . . 52 SER CB . 25354 1 516 . 1 1 55 55 SER N N 15 122.035 0.057 . 1 . . . . 52 SER N . 25354 1 517 . 1 1 56 56 ASN H H 1 8.019 0.004 . 1 . . . . 53 ASN HN . 25354 1 518 . 1 1 56 56 ASN HA H 1 4.549 0.000 . 1 . . . . 53 ASN HA . 25354 1 519 . 1 1 56 56 ASN HB2 H 1 2.899 0.000 . 2 . . . . 53 ASN HB2 . 25354 1 520 . 1 1 56 56 ASN HB3 H 1 2.647 0.010 . 2 . . . . 53 ASN HB3 . 25354 1 521 . 1 1 56 56 ASN C C 13 175.729 0.012 . 1 . . . . 53 ASN CO . 25354 1 522 . 1 1 56 56 ASN CA C 13 53.741 0.021 . 1 . . . . 53 ASN CA . 25354 1 523 . 1 1 56 56 ASN CB C 13 36.716 0.015 . 1 . . . . 53 ASN CB . 25354 1 524 . 1 1 56 56 ASN N N 15 115.479 0.048 . 1 . . . . 53 ASN N . 25354 1 525 . 1 1 57 57 TYR H H 1 7.840 0.003 . 1 . . . . 54 TYR HN . 25354 1 526 . 1 1 57 57 TYR HA H 1 4.696 0.000 . 1 . . . . 54 TYR HA . 25354 1 527 . 1 1 57 57 TYR HB2 H 1 3.611 0.014 . 2 . . . . 54 TYR HB2 . 25354 1 528 . 1 1 57 57 TYR HB3 H 1 3.371 0.010 . 2 . . . . 54 TYR HB3 . 25354 1 529 . 1 1 57 57 TYR C C 13 175.220 0.003 . 1 . . . . 54 TYR CO . 25354 1 530 . 1 1 57 57 TYR CA C 13 59.008 0.114 . 1 . . . . 54 TYR CA . 25354 1 531 . 1 1 57 57 TYR CB C 13 38.797 0.039 . 1 . . . . 54 TYR CB . 25354 1 532 . 1 1 57 57 TYR N N 15 119.333 0.022 . 1 . . . . 54 TYR N . 25354 1 533 . 1 1 58 58 VAL H H 1 7.396 0.004 . 1 . . . . 55 VAL HN . 25354 1 534 . 1 1 58 58 VAL HA H 1 5.227 0.010 . 1 . . . . 55 VAL HA . 25354 1 535 . 1 1 58 58 VAL HB H 1 1.864 0.006 . 1 . . . . 55 VAL HB . 25354 1 536 . 1 1 58 58 VAL HG11 H 1 0.978 0.002 . 2 . . . . 55 VAL HG1 . 25354 1 537 . 1 1 58 58 VAL HG12 H 1 0.978 0.002 . 2 . . . . 55 VAL HG1 . 25354 1 538 . 1 1 58 58 VAL HG13 H 1 0.978 0.002 . 2 . . . . 55 VAL HG1 . 25354 1 539 . 1 1 58 58 VAL HG21 H 1 0.508 0.001 . 2 . . . . 55 VAL HG2 . 25354 1 540 . 1 1 58 58 VAL HG22 H 1 0.508 0.001 . 2 . . . . 55 VAL HG2 . 25354 1 541 . 1 1 58 58 VAL HG23 H 1 0.508 0.001 . 2 . . . . 55 VAL HG2 . 25354 1 542 . 1 1 58 58 VAL C C 13 173.835 0.004 . 1 . . . . 55 VAL CO . 25354 1 543 . 1 1 58 58 VAL CA C 13 58.347 0.050 . 1 . . . . 55 VAL CA . 25354 1 544 . 1 1 58 58 VAL CB C 13 35.210 0.059 . 1 . . . . 55 VAL CB . 25354 1 545 . 1 1 58 58 VAL CG1 C 13 21.298 0.059 . 2 . . . . 55 VAL CG1 . 25354 1 546 . 1 1 58 58 VAL CG2 C 13 19.822 0.052 . 2 . . . . 55 VAL CG2 . 25354 1 547 . 1 1 58 58 VAL N N 15 109.043 0.051 . 1 . . . . 55 VAL N . 25354 1 548 . 1 1 59 59 SER H H 1 8.612 0.004 . 1 . . . . 56 SER HN . 25354 1 549 . 1 1 59 59 SER HA H 1 4.904 0.002 . 1 . . . . 56 SER HA . 25354 1 550 . 1 1 59 59 SER HB2 H 1 3.685 0.008 . 2 . . . . 56 SER HB . 25354 1 551 . 1 1 59 59 SER HB3 H 1 3.685 0.008 . 2 . . . . 56 SER HB . 25354 1 552 . 1 1 59 59 SER C C 13 175.461 0.006 . 1 . . . . 56 SER CO . 25354 1 553 . 1 1 59 59 SER CA C 13 56.222 0.067 . 1 . . . . 56 SER CA . 25354 1 554 . 1 1 59 59 SER CB C 13 64.308 0.066 . 1 . . . . 56 SER CB . 25354 1 555 . 1 1 59 59 SER N N 15 114.152 0.044 . 1 . . . . 56 SER N . 25354 1 556 . 1 1 60 60 LEU H H 1 9.166 0.002 . 1 . . . . 57 LEU HN . 25354 1 557 . 1 1 60 60 LEU HA H 1 4.273 0.007 . 1 . . . . 57 LEU HA . 25354 1 558 . 1 1 60 60 LEU HB2 H 1 1.770 0.004 . 2 . . . . 57 LEU HB2 . 25354 1 559 . 1 1 60 60 LEU HB3 H 1 1.623 0.005 . 2 . . . . 57 LEU HB3 . 25354 1 560 . 1 1 60 60 LEU HD11 H 1 1.010 0.001 . 2 . . . . 57 LEU HD1 . 25354 1 561 . 1 1 60 60 LEU HD12 H 1 1.010 0.001 . 2 . . . . 57 LEU HD1 . 25354 1 562 . 1 1 60 60 LEU HD13 H 1 1.010 0.001 . 2 . . . . 57 LEU HD1 . 25354 1 563 . 1 1 60 60 LEU HD21 H 1 0.951 0.007 . 2 . . . . 57 LEU HD2 . 25354 1 564 . 1 1 60 60 LEU HD22 H 1 0.951 0.007 . 2 . . . . 57 LEU HD2 . 25354 1 565 . 1 1 60 60 LEU HD23 H 1 0.951 0.007 . 2 . . . . 57 LEU HD2 . 25354 1 566 . 1 1 60 60 LEU C C 13 177.708 0.005 . 1 . . . . 57 LEU CO . 25354 1 567 . 1 1 60 60 LEU CA C 13 56.149 0.054 . 1 . . . . 57 LEU CA . 25354 1 568 . 1 1 60 60 LEU CB C 13 42.896 0.033 . 1 . . . . 57 LEU CB . 25354 1 569 . 1 1 60 60 LEU CG C 13 27.385 0.116 . 1 . . . . 57 LEU CG . 25354 1 570 . 1 1 60 60 LEU CD1 C 13 25.328 0.081 . 2 . . . . 57 LEU CD1 . 25354 1 571 . 1 1 60 60 LEU CD2 C 13 24.074 0.049 . 2 . . . . 57 LEU CD2 . 25354 1 572 . 1 1 60 60 LEU N N 15 129.272 0.033 . 1 . . . . 57 LEU N . 25354 1 573 . 1 1 61 61 GLY H H 1 8.501 0.003 . 1 . . . . 58 GLY HN . 25354 1 574 . 1 1 61 61 GLY HA2 H 1 3.403 0.006 . 2 . . . . 58 GLY HA2 . 25354 1 575 . 1 1 61 61 GLY HA3 H 1 1.462 0.014 . 2 . . . . 58 GLY HA3 . 25354 1 576 . 1 1 61 61 GLY C C 13 172.431 0.005 . 1 . . . . 58 GLY CO . 25354 1 577 . 1 1 61 61 GLY CA C 13 43.547 0.022 . 1 . . . . 58 GLY CA . 25354 1 578 . 1 1 61 61 GLY N N 15 111.756 0.033 . 1 . . . . 58 GLY N . 25354 1 579 . 1 1 62 62 ASN H H 1 7.481 0.002 . 1 . . . . 59 ASN HN . 25354 1 580 . 1 1 62 62 ASN C C 13 179.412 0.000 . 1 . . . . 59 ASN CO . 25354 1 581 . 1 1 62 62 ASN CA C 13 54.624 0.000 . 1 . . . . 59 ASN CA . 25354 1 582 . 1 1 62 62 ASN CB C 13 40.633 0.000 . 1 . . . . 59 ASN CB . 25354 1 583 . 1 1 62 62 ASN N N 15 123.449 0.037 . 1 . . . . 59 ASN N . 25354 1 stop_ save_