data_18829 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18829 _Entry.Title ; NMR restraints for the C-terminal RRM domain (RRM3) of TIA-1 protein. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-07 _Entry.Accession_date 2012-11-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Isabel Cruz-Gallardo . . . 18829 2 Angeles Aroca . . . 18829 3 Cecilia Persson . . . 18829 4 Goran Karlsson . B. . 18829 5 Irene Diaz-Moreno . . . 18829 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18829 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 199 18829 '15N chemical shifts' 97 18829 '1H chemical shifts' 97 18829 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 . . 2014-02-17 2012-11-07 update BMRB 'update entry citation' 18829 1 . . 2013-08-14 2012-12-07 original author 'original release' 18829 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18828 'holocytochrome c' 18829 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18829 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23902765 _Citation.Full_citation . _Citation.Title 'RNA binding of T-cell intracellular antigen-1 (TIA-1) C-terminal RNA recognition motif is modified by pH conditions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 36 _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 25986 _Citation.Page_last 25994 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Isabel Cruz-Gallardo . . . 18829 1 2 Angeles Aroca . . . 18829 1 3 Cecilia Persson . . . 18829 1 4 'B. Goran' Karlsson . . . 18829 1 5 Irene Diaz-Moreno . . . 18829 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA/RNA binding protein (D/RBP)' 18829 1 pH-dependence 18829 1 'RNA metabolism' 18829 1 'RNA recognition motif (RRM)' 18829 1 'T-cell intracellular antigen-1 (TIA-1)' 18829 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18829 _Assembly.ID 1 _Assembly.Name 'TIA-1 protein' _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 'C terminal RRM domain (RRM3)' 1 $RRM_domain A . yes native no no . . . 18829 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RRM_domain _Entity.Sf_category entity _Entity.Sf_framecode RRM_domain _Entity.Entry_ID 18829 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RRM_domain _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 ; SGSSYDEVVNQSSPSNCTVY CGGVTSGLTEQLMRQTFSPF GQIMEIRVFPDKGYSFVRFN SHESAAHAIVSVNGTTIEGH VVKCYWGKETLDMINPVQQQ NQI ; _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 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 GB EDK99168 . "cytotoxic granule-associated RNA binding protein 1, isoform CRA_b, partial [Mus musculus]" . . . . . 97.09 293 97.00 100.00 3.95e-63 . . . . 18829 1 2 no GB EPY74867 . "TIA1 protein isoform 1 isoform 5-like protein [Camelus ferus]" . . . . . 93.20 332 98.96 100.00 4.47e-62 . . . . 18829 1 3 no REF XP_003481239 . "PREDICTED: nucleolysin TIA-1 isoform p40 isoform X1 [Sus scrofa]" . . . . . 97.09 220 100.00 100.00 1.48e-66 . . . . 18829 1 4 no REF XP_006505956 . "PREDICTED: nucleolysin TIA-1 isoform X4 [Mus musculus]" . . . . . 97.09 246 97.00 100.00 4.21e-64 . . . . 18829 1 5 no REF XP_009182642 . "PREDICTED: nucleolysin TIA-1 isoform p40 isoform X1 [Papio anubis]" . . . . . 97.09 286 100.00 100.00 1.97e-65 . . . . 18829 1 6 no REF XP_011239588 . "PREDICTED: nucleolysin TIA-1 isoform X4 [Mus musculus]" . . . . . 97.09 246 97.00 100.00 4.21e-64 . . . . 18829 1 7 no REF XP_011239589 . "PREDICTED: nucleolysin TIA-1 isoform X4 [Mus musculus]" . . . . . 97.09 246 97.00 100.00 4.21e-64 . . . . 18829 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 . SER . 18829 1 2 . GLY . 18829 1 3 . SER . 18829 1 4 . SER . 18829 1 5 . TYR . 18829 1 6 . ASP . 18829 1 7 . GLU . 18829 1 8 . VAL . 18829 1 9 . VAL . 18829 1 10 . ASN . 18829 1 11 . GLN . 18829 1 12 . SER . 18829 1 13 . SER . 18829 1 14 . PRO . 18829 1 15 . SER . 18829 1 16 . ASN . 18829 1 17 . CYS . 18829 1 18 . THR . 18829 1 19 . VAL . 18829 1 20 . TYR . 18829 1 21 . CYS . 18829 1 22 . GLY . 18829 1 23 . GLY . 18829 1 24 . VAL . 18829 1 25 . THR . 18829 1 26 . SER . 18829 1 27 . GLY . 18829 1 28 . LEU . 18829 1 29 . THR . 18829 1 30 . GLU . 18829 1 31 . GLN . 18829 1 32 . LEU . 18829 1 33 . MET . 18829 1 34 . ARG . 18829 1 35 . GLN . 18829 1 36 . THR . 18829 1 37 . PHE . 18829 1 38 . SER . 18829 1 39 . PRO . 18829 1 40 . PHE . 18829 1 41 . GLY . 18829 1 42 . GLN . 18829 1 43 . ILE . 18829 1 44 . MET . 18829 1 45 . GLU . 18829 1 46 . ILE . 18829 1 47 . ARG . 18829 1 48 . VAL . 18829 1 49 . PHE . 18829 1 50 . PRO . 18829 1 51 . ASP . 18829 1 52 . LYS . 18829 1 53 . GLY . 18829 1 54 . TYR . 18829 1 55 . SER . 18829 1 56 . PHE . 18829 1 57 . VAL . 18829 1 58 . ARG . 18829 1 59 . PHE . 18829 1 60 . ASN . 18829 1 61 . SER . 18829 1 62 . HIS . 18829 1 63 . GLU . 18829 1 64 . SER . 18829 1 65 . ALA . 18829 1 66 . ALA . 18829 1 67 . HIS . 18829 1 68 . ALA . 18829 1 69 . ILE . 18829 1 70 . VAL . 18829 1 71 . SER . 18829 1 72 . VAL . 18829 1 73 . ASN . 18829 1 74 . GLY . 18829 1 75 . THR . 18829 1 76 . THR . 18829 1 77 . ILE . 18829 1 78 . GLU . 18829 1 79 . GLY . 18829 1 80 . HIS . 18829 1 81 . VAL . 18829 1 82 . VAL . 18829 1 83 . LYS . 18829 1 84 . CYS . 18829 1 85 . TYR . 18829 1 86 . TRP . 18829 1 87 . GLY . 18829 1 88 . LYS . 18829 1 89 . GLU . 18829 1 90 . THR . 18829 1 91 . LEU . 18829 1 92 . ASP . 18829 1 93 . MET . 18829 1 94 . ILE . 18829 1 95 . ASN . 18829 1 96 . PRO . 18829 1 97 . VAL . 18829 1 98 . GLN . 18829 1 99 . GLN . 18829 1 100 . GLN . 18829 1 101 . ASN . 18829 1 102 . GLN . 18829 1 103 . ILE . 18829 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 . SER 1 1 18829 1 . GLY 2 2 18829 1 . SER 3 3 18829 1 . SER 4 4 18829 1 . TYR 5 5 18829 1 . ASP 6 6 18829 1 . GLU 7 7 18829 1 . VAL 8 8 18829 1 . VAL 9 9 18829 1 . ASN 10 10 18829 1 . GLN 11 11 18829 1 . SER 12 12 18829 1 . SER 13 13 18829 1 . PRO 14 14 18829 1 . SER 15 15 18829 1 . ASN 16 16 18829 1 . CYS 17 17 18829 1 . THR 18 18 18829 1 . VAL 19 19 18829 1 . TYR 20 20 18829 1 . CYS 21 21 18829 1 . GLY 22 22 18829 1 . GLY 23 23 18829 1 . VAL 24 24 18829 1 . THR 25 25 18829 1 . SER 26 26 18829 1 . GLY 27 27 18829 1 . LEU 28 28 18829 1 . THR 29 29 18829 1 . GLU 30 30 18829 1 . GLN 31 31 18829 1 . LEU 32 32 18829 1 . MET 33 33 18829 1 . ARG 34 34 18829 1 . GLN 35 35 18829 1 . THR 36 36 18829 1 . PHE 37 37 18829 1 . SER 38 38 18829 1 . PRO 39 39 18829 1 . PHE 40 40 18829 1 . GLY 41 41 18829 1 . GLN 42 42 18829 1 . ILE 43 43 18829 1 . MET 44 44 18829 1 . GLU 45 45 18829 1 . ILE 46 46 18829 1 . ARG 47 47 18829 1 . VAL 48 48 18829 1 . PHE 49 49 18829 1 . PRO 50 50 18829 1 . ASP 51 51 18829 1 . LYS 52 52 18829 1 . GLY 53 53 18829 1 . TYR 54 54 18829 1 . SER 55 55 18829 1 . PHE 56 56 18829 1 . VAL 57 57 18829 1 . ARG 58 58 18829 1 . PHE 59 59 18829 1 . ASN 60 60 18829 1 . SER 61 61 18829 1 . HIS 62 62 18829 1 . GLU 63 63 18829 1 . SER 64 64 18829 1 . ALA 65 65 18829 1 . ALA 66 66 18829 1 . HIS 67 67 18829 1 . ALA 68 68 18829 1 . ILE 69 69 18829 1 . VAL 70 70 18829 1 . SER 71 71 18829 1 . VAL 72 72 18829 1 . ASN 73 73 18829 1 . GLY 74 74 18829 1 . THR 75 75 18829 1 . THR 76 76 18829 1 . ILE 77 77 18829 1 . GLU 78 78 18829 1 . GLY 79 79 18829 1 . HIS 80 80 18829 1 . VAL 81 81 18829 1 . VAL 82 82 18829 1 . LYS 83 83 18829 1 . CYS 84 84 18829 1 . TYR 85 85 18829 1 . TRP 86 86 18829 1 . GLY 87 87 18829 1 . LYS 88 88 18829 1 . GLU 89 89 18829 1 . THR 90 90 18829 1 . LEU 91 91 18829 1 . ASP 92 92 18829 1 . MET 93 93 18829 1 . ILE 94 94 18829 1 . ASN 95 95 18829 1 . PRO 96 96 18829 1 . VAL 97 97 18829 1 . GLN 98 98 18829 1 . GLN 99 99 18829 1 . GLN 100 100 18829 1 . ASN 101 101 18829 1 . GLN 102 102 18829 1 . ILE 103 103 18829 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 18829 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RRM_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18829 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 18829 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RRM_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM-11 . . . . . . 18829 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18829 _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 'RRM domain' '[U-13C; U-15N]' . . 1 $RRM_domain . . 0.6 . . mM . . . . 18829 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18829 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18829 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18829 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18829 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 18829 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 18829 1 pH 7 . pH 18829 1 pressure 1 . atm 18829 1 temperature 298 . K 18829 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 18829 _Software.ID 1 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18829 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18829 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 18829 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 18829 _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 . 800 . . . 18829 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 18829 _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 . . . . . . . . . . . . . . . . 18829 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18829 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18829 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18829 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 18829 _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 . indirect 0.251449530 . . . . . . . . . 18829 1 H 1 DSS 'methyl protons' . . . . ppm 0 . indirect 1.0 . . . . . . . . . 18829 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . . . . . . . 18829 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 18829 _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' . . . 18829 1 2 '3D HNCO' . . . 18829 1 3 '3D HNCA' . . . 18829 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 8.382 0.002 . 1 . . . . 1 Ser H . 18829 1 2 . 1 1 1 1 SER C C 13 175.560 0.000 . 1 . . . . 1 Ser C . 18829 1 3 . 1 1 1 1 SER CA C 13 58.672 0.007 . 1 . . . . 1 Ser CA . 18829 1 4 . 1 1 1 1 SER N N 15 117.772 0.013 . 1 . . . . 1 Ser N . 18829 1 5 . 1 1 2 2 GLY H H 1 8.593 0.001 . 1 . . . . 2 Gly H . 18829 1 6 . 1 1 2 2 GLY C C 13 174.764 0.000 . 1 . . . . 2 Gly C . 18829 1 7 . 1 1 2 2 GLY CA C 13 45.401 0.061 . 1 . . . . 2 Gly CA . 18829 1 8 . 1 1 2 2 GLY N N 15 110.922 0.008 . 1 . . . . 2 Gly N . 18829 1 9 . 1 1 3 3 SER H H 1 8.277 0.001 . 1 . . . . 3 Ser H . 18829 1 10 . 1 1 3 3 SER C C 13 173.845 0.000 . 1 . . . . 3 Ser C . 18829 1 11 . 1 1 3 3 SER CA C 13 58.818 0.055 . 1 . . . . 3 Ser CA . 18829 1 12 . 1 1 3 3 SER N N 15 114.747 0.005 . 1 . . . . 3 Ser N . 18829 1 13 . 1 1 4 4 SER H H 1 8.308 0.001 . 1 . . . . 4 Ser H . 18829 1 14 . 1 1 4 4 SER C C 13 174.024 0.000 . 1 . . . . 4 Ser C . 18829 1 15 . 1 1 4 4 SER CA C 13 57.691 0.022 . 1 . . . . 4 Ser CA . 18829 1 16 . 1 1 4 4 SER N N 15 117.223 0.006 . 1 . . . . 4 Ser N . 18829 1 17 . 1 1 5 5 TYR H H 1 9.166 0.001 . 1 . . . . 5 Tyr H . 18829 1 18 . 1 1 5 5 TYR C C 13 174.610 0.000 . 1 . . . . 5 Tyr C . 18829 1 19 . 1 1 5 5 TYR CA C 13 62.772 0.015 . 1 . . . . 5 Tyr CA . 18829 1 20 . 1 1 5 5 TYR N N 15 123.993 0.013 . 1 . . . . 5 Tyr N . 18829 1 21 . 1 1 6 6 ASP H H 1 8.349 0.001 . 1 . . . . 6 Asp H . 18829 1 22 . 1 1 6 6 ASP C C 13 175.349 0.000 . 1 . . . . 6 Asp C . 18829 1 23 . 1 1 6 6 ASP CA C 13 57.175 0.009 . 1 . . . . 6 Asp CA . 18829 1 24 . 1 1 6 6 ASP N N 15 116.354 0.022 . 1 . . . . 6 Asp N . 18829 1 25 . 1 1 7 7 GLU H H 1 7.413 0.001 . 1 . . . . 7 Glu H . 18829 1 26 . 1 1 7 7 GLU C C 13 177.729 0.000 . 1 . . . . 7 Glu C . 18829 1 27 . 1 1 7 7 GLU CA C 13 58.605 0.004 . 1 . . . . 7 Glu CA . 18829 1 28 . 1 1 7 7 GLU N N 15 117.225 0.027 . 1 . . . . 7 Glu N . 18829 1 29 . 1 1 8 8 VAL H H 1 8.222 0.001 . 1 . . . . 8 Val H . 18829 1 30 . 1 1 8 8 VAL C C 13 178.583 0.000 . 1 . . . . 8 Val C . 18829 1 31 . 1 1 8 8 VAL CA C 13 66.067 0.053 . 1 . . . . 8 Val CA . 18829 1 32 . 1 1 8 8 VAL N N 15 120.475 0.003 . 1 . . . . 8 Val N . 18829 1 33 . 1 1 9 9 VAL H H 1 8.831 0.001 . 1 . . . . 9 Val H . 18829 1 34 . 1 1 9 9 VAL C C 13 180.018 0.000 . 1 . . . . 9 Val C . 18829 1 35 . 1 1 9 9 VAL CA C 13 65.319 0.040 . 1 . . . . 9 Val CA . 18829 1 36 . 1 1 9 9 VAL N N 15 119.514 0.007 . 1 . . . . 9 Val N . 18829 1 37 . 1 1 10 10 ASN H H 1 7.143 0.002 . 1 . . . . 10 Asn H . 18829 1 38 . 1 1 10 10 ASN C C 13 175.990 0.000 . 1 . . . . 10 Asn C . 18829 1 39 . 1 1 10 10 ASN CA C 13 53.691 0.021 . 1 . . . . 10 Asn CA . 18829 1 40 . 1 1 10 10 ASN N N 15 117.046 0.017 . 1 . . . . 10 Asn N . 18829 1 41 . 1 1 11 11 GLN H H 1 7.668 0.001 . 1 . . . . 11 Gln H . 18829 1 42 . 1 1 11 11 GLN C C 13 175.330 0.000 . 1 . . . . 11 Gln C . 18829 1 43 . 1 1 11 11 GLN CA C 13 56.569 0.019 . 1 . . . . 11 Gln CA . 18829 1 44 . 1 1 11 11 GLN N N 15 118.608 0.011 . 1 . . . . 11 Gln N . 18829 1 45 . 1 1 12 12 SER H H 1 7.115 0.003 . 1 . . . . 12 Ser H . 18829 1 46 . 1 1 12 12 SER C C 13 174.618 0.000 . 1 . . . . 12 Ser C . 18829 1 47 . 1 1 12 12 SER CA C 13 55.841 0.000 . 1 . . . . 12 Ser CA . 18829 1 48 . 1 1 12 12 SER N N 15 110.157 0.017 . 1 . . . . 12 Ser N . 18829 1 49 . 1 1 14 14 PRO CA C 13 64.114 0.005 . 1 . . . . 14 Pro CA . 18829 1 50 . 1 1 15 15 SER H H 1 7.313 0.001 . 1 . . . . 15 Ser H . 18829 1 51 . 1 1 15 15 SER C C 13 176.125 0.000 . 1 . . . . 15 Ser C . 18829 1 52 . 1 1 15 15 SER CA C 13 58.274 0.012 . 1 . . . . 15 Ser CA . 18829 1 53 . 1 1 15 15 SER N N 15 107.907 0.005 . 1 . . . . 15 Ser N . 18829 1 54 . 1 1 16 16 ASN H H 1 7.904 0.004 . 1 . . . . 16 Asn H . 18829 1 55 . 1 1 16 16 ASN C C 13 174.830 0.000 . 1 . . . . 16 Asn C . 18829 1 56 . 1 1 16 16 ASN CA C 13 54.278 0.001 . 1 . . . . 16 Asn CA . 18829 1 57 . 1 1 16 16 ASN N N 15 122.505 0.049 . 1 . . . . 16 Asn N . 18829 1 58 . 1 1 17 17 CYS H H 1 9.526 0.001 . 1 . . . . 17 Cys H . 18829 1 59 . 1 1 17 17 CYS C C 13 176.551 0.000 . 1 . . . . 17 Cys C . 18829 1 60 . 1 1 17 17 CYS CA C 13 58.256 0.006 . 1 . . . . 17 Cys CA . 18829 1 61 . 1 1 17 17 CYS N N 15 126.009 0.017 . 1 . . . . 17 Cys N . 18829 1 62 . 1 1 18 18 THR H H 1 8.909 0.002 . 1 . . . . 18 Thr H . 18829 1 63 . 1 1 18 18 THR C C 13 174.208 0.000 . 1 . . . . 18 Thr C . 18829 1 64 . 1 1 18 18 THR CA C 13 63.506 0.010 . 1 . . . . 18 Thr CA . 18829 1 65 . 1 1 18 18 THR N N 15 120.654 0.011 . 1 . . . . 18 Thr N . 18829 1 66 . 1 1 19 19 VAL H H 1 9.347 0.001 . 1 . . . . 19 Val H . 18829 1 67 . 1 1 19 19 VAL C C 13 172.770 0.000 . 1 . . . . 19 Val C . 18829 1 68 . 1 1 19 19 VAL CA C 13 60.913 0.043 . 1 . . . . 19 Val CA . 18829 1 69 . 1 1 19 19 VAL N N 15 126.202 0.005 . 1 . . . . 19 Val N . 18829 1 70 . 1 1 20 20 TYR H H 1 9.049 0.001 . 1 . . . . 20 Tyr H . 18829 1 71 . 1 1 20 20 TYR C C 13 174.580 0.000 . 1 . . . . 20 Tyr C . 18829 1 72 . 1 1 20 20 TYR CA C 13 56.662 0.028 . 1 . . . . 20 Tyr CA . 18829 1 73 . 1 1 20 20 TYR N N 15 126.651 0.005 . 1 . . . . 20 Tyr N . 18829 1 74 . 1 1 21 21 CYS H H 1 8.375 0.002 . 1 . . . . 21 Cys H . 18829 1 75 . 1 1 21 21 CYS C C 13 173.598 0.000 . 1 . . . . 21 Cys C . 18829 1 76 . 1 1 21 21 CYS CA C 13 56.893 0.057 . 1 . . . . 21 Cys CA . 18829 1 77 . 1 1 21 21 CYS N N 15 128.208 0.010 . 1 . . . . 21 Cys N . 18829 1 78 . 1 1 22 22 GLY H H 1 9.335 0.003 . 1 . . . . 22 Gly H . 18829 1 79 . 1 1 22 22 GLY C C 13 173.040 0.000 . 1 . . . . 22 Gly C . 18829 1 80 . 1 1 22 22 GLY CA C 13 43.837 0.082 . 1 . . . . 22 Gly CA . 18829 1 81 . 1 1 22 22 GLY N N 15 116.533 0.009 . 1 . . . . 22 Gly N . 18829 1 82 . 1 1 23 23 GLY H H 1 8.055 0.001 . 1 . . . . 23 Gly H . 18829 1 83 . 1 1 23 23 GLY C C 13 172.655 0.000 . 1 . . . . 23 Gly C . 18829 1 84 . 1 1 23 23 GLY CA C 13 44.634 0.041 . 1 . . . . 23 Gly CA . 18829 1 85 . 1 1 23 23 GLY N N 15 105.364 0.027 . 1 . . . . 23 Gly N . 18829 1 86 . 1 1 24 24 VAL H H 1 8.098 0.002 . 1 . . . . 24 Val H . 18829 1 87 . 1 1 24 24 VAL C C 13 174.873 0.000 . 1 . . . . 24 Val C . 18829 1 88 . 1 1 24 24 VAL CA C 13 60.784 0.021 . 1 . . . . 24 Val CA . 18829 1 89 . 1 1 24 24 VAL N N 15 122.132 0.007 . 1 . . . . 24 Val N . 18829 1 90 . 1 1 25 25 THR H H 1 6.631 0.001 . 1 . . . . 25 Thr H . 18829 1 91 . 1 1 25 25 THR C C 13 175.038 0.000 . 1 . . . . 25 Thr C . 18829 1 92 . 1 1 25 25 THR CA C 13 63.970 0.011 . 1 . . . . 25 Thr CA . 18829 1 93 . 1 1 25 25 THR N N 15 114.248 0.028 . 1 . . . . 25 Thr N . 18829 1 94 . 1 1 26 26 SER H H 1 7.059 0.001 . 1 . . . . 26 Ser H . 18829 1 95 . 1 1 26 26 SER C C 13 173.741 0.000 . 1 . . . . 26 Ser C . 18829 1 96 . 1 1 26 26 SER CA C 13 58.042 0.008 . 1 . . . . 26 Ser CA . 18829 1 97 . 1 1 26 26 SER N N 15 114.378 0.031 . 1 . . . . 26 Ser N . 18829 1 98 . 1 1 27 27 GLY H H 1 8.577 0.002 . 1 . . . . 27 Gly H . 18829 1 99 . 1 1 27 27 GLY C C 13 173.451 0.000 . 1 . . . . 27 Gly C . 18829 1 100 . 1 1 27 27 GLY CA C 13 45.576 0.082 . 1 . . . . 27 Gly CA . 18829 1 101 . 1 1 27 27 GLY N N 15 107.236 0.011 . 1 . . . . 27 Gly N . 18829 1 102 . 1 1 28 28 LEU H H 1 8.031 0.001 . 1 . . . . 28 Leu H . 18829 1 103 . 1 1 28 28 LEU C C 13 174.165 0.000 . 1 . . . . 28 Leu C . 18829 1 104 . 1 1 28 28 LEU CA C 13 57.049 0.017 . 1 . . . . 28 Leu CA . 18829 1 105 . 1 1 28 28 LEU N N 15 119.224 0.046 . 1 . . . . 28 Leu N . 18829 1 106 . 1 1 29 29 THR H H 1 6.681 0.002 . 1 . . . . 29 Thr H . 18829 1 107 . 1 1 29 29 THR C C 13 175.303 0.000 . 1 . . . . 29 Thr C . 18829 1 108 . 1 1 29 29 THR CA C 13 58.743 0.020 . 1 . . . . 29 Thr CA . 18829 1 109 . 1 1 29 29 THR N N 15 114.692 0.010 . 1 . . . . 29 Thr N . 18829 1 110 . 1 1 30 30 GLU H H 1 9.353 0.002 . 1 . . . . 30 Glu H . 18829 1 111 . 1 1 30 30 GLU C C 13 174.312 0.000 . 1 . . . . 30 Glu C . 18829 1 112 . 1 1 30 30 GLU CA C 13 60.440 0.044 . 1 . . . . 30 Glu CA . 18829 1 113 . 1 1 30 30 GLU N N 15 122.678 0.012 . 1 . . . . 30 Glu N . 18829 1 114 . 1 1 31 31 GLN H H 1 8.601 0.001 . 1 . . . . 31 Gln H . 18829 1 115 . 1 1 31 31 GLN C C 13 177.917 0.000 . 1 . . . . 31 Gln C . 18829 1 116 . 1 1 31 31 GLN CA C 13 59.335 0.008 . 1 . . . . 31 Gln CA . 18829 1 117 . 1 1 31 31 GLN N N 15 119.073 0.011 . 1 . . . . 31 Gln N . 18829 1 118 . 1 1 32 32 LEU H H 1 8.180 0.002 . 1 . . . . 32 Leu H . 18829 1 119 . 1 1 32 32 LEU C C 13 177.718 0.000 . 1 . . . . 32 Leu C . 18829 1 120 . 1 1 32 32 LEU CA C 13 57.715 0.012 . 1 . . . . 32 Leu CA . 18829 1 121 . 1 1 32 32 LEU N N 15 121.532 0.018 . 1 . . . . 32 Leu N . 18829 1 122 . 1 1 33 33 MET H H 1 7.621 0.001 . 1 . . . . 33 Met H . 18829 1 123 . 1 1 33 33 MET C C 13 181.070 0.000 . 1 . . . . 33 Met C . 18829 1 124 . 1 1 33 33 MET CA C 13 57.514 0.030 . 1 . . . . 33 Met CA . 18829 1 125 . 1 1 33 33 MET N N 15 118.491 0.019 . 1 . . . . 33 Met N . 18829 1 126 . 1 1 34 34 ARG H H 1 8.989 0.001 . 1 . . . . 34 Arg H . 18829 1 127 . 1 1 34 34 ARG C C 13 177.830 0.000 . 1 . . . . 34 Arg C . 18829 1 128 . 1 1 34 34 ARG CA C 13 60.873 0.011 . 1 . . . . 34 Arg CA . 18829 1 129 . 1 1 34 34 ARG N N 15 123.123 0.015 . 1 . . . . 34 Arg N . 18829 1 130 . 1 1 35 35 GLN H H 1 8.691 0.001 . 1 . . . . 35 Gln H . 18829 1 131 . 1 1 35 35 GLN C C 13 179.127 0.000 . 1 . . . . 35 Gln C . 18829 1 132 . 1 1 35 35 GLN CA C 13 58.803 0.007 . 1 . . . . 35 Gln CA . 18829 1 133 . 1 1 35 35 GLN N N 15 119.491 0.007 . 1 . . . . 35 Gln N . 18829 1 134 . 1 1 36 36 THR H H 1 7.693 0.001 . 1 . . . . 36 Thr H . 18829 1 135 . 1 1 36 36 THR C C 13 177.888 0.000 . 1 . . . . 36 Thr C . 18829 1 136 . 1 1 36 36 THR CA C 13 66.580 0.021 . 1 . . . . 36 Thr CA . 18829 1 137 . 1 1 36 36 THR N N 15 113.840 0.012 . 1 . . . . 36 Thr N . 18829 1 138 . 1 1 37 37 PHE H H 1 8.262 0.001 . 1 . . . . 37 Phe H . 18829 1 139 . 1 1 37 37 PHE C C 13 174.723 0.000 . 1 . . . . 37 Phe C . 18829 1 140 . 1 1 37 37 PHE CA C 13 61.443 0.009 . 1 . . . . 37 Phe CA . 18829 1 141 . 1 1 37 37 PHE N N 15 113.863 0.010 . 1 . . . . 37 Phe N . 18829 1 142 . 1 1 38 38 SER H H 1 8.429 0.004 . 1 . . . . 38 Ser H . 18829 1 143 . 1 1 38 38 SER C C 13 175.976 0.000 . 1 . . . . 38 Ser C . 18829 1 144 . 1 1 38 38 SER CA C 13 63.171 0.000 . 1 . . . . 38 Ser CA . 18829 1 145 . 1 1 38 38 SER N N 15 118.797 0.013 . 1 . . . . 38 Ser N . 18829 1 146 . 1 1 39 39 PRO CA C 13 65.318 0.021 . 1 . . . . 39 Pro CA . 18829 1 147 . 1 1 40 40 PHE H H 1 7.435 0.002 . 1 . . . . 40 Phe H . 18829 1 148 . 1 1 40 40 PHE C C 13 177.321 0.000 . 1 . . . . 40 Phe C . 18829 1 149 . 1 1 40 40 PHE CA C 13 59.176 0.005 . 1 . . . . 40 Phe CA . 18829 1 150 . 1 1 40 40 PHE N N 15 111.088 0.074 . 1 . . . . 40 Phe N . 18829 1 151 . 1 1 41 41 GLY H H 1 7.673 0.002 . 1 . . . . 41 Gly H . 18829 1 152 . 1 1 41 41 GLY C C 13 175.355 0.000 . 1 . . . . 41 Gly C . 18829 1 153 . 1 1 41 41 GLY CA C 13 45.053 0.076 . 1 . . . . 41 Gly CA . 18829 1 154 . 1 1 41 41 GLY N N 15 105.923 0.007 . 1 . . . . 41 Gly N . 18829 1 155 . 1 1 42 42 GLN H H 1 8.456 0.002 . 1 . . . . 42 Gln H . 18829 1 156 . 1 1 42 42 GLN C C 13 170.518 0.000 . 1 . . . . 42 Gln C . 18829 1 157 . 1 1 42 42 GLN CA C 13 56.026 0.008 . 1 . . . . 42 Gln CA . 18829 1 158 . 1 1 42 42 GLN N N 15 118.966 0.021 . 1 . . . . 42 Gln N . 18829 1 159 . 1 1 43 43 ILE H H 1 8.673 0.001 . 1 . . . . 43 Ile H . 18829 1 160 . 1 1 43 43 ILE C C 13 175.125 0.000 . 1 . . . . 43 Ile C . 18829 1 161 . 1 1 43 43 ILE CA C 13 61.939 0.009 . 1 . . . . 43 Ile CA . 18829 1 162 . 1 1 43 43 ILE N N 15 127.647 0.013 . 1 . . . . 43 Ile N . 18829 1 163 . 1 1 44 44 MET H H 1 9.440 0.001 . 1 . . . . 44 Met H . 18829 1 164 . 1 1 44 44 MET C C 13 176.399 0.000 . 1 . . . . 44 Met C . 18829 1 165 . 1 1 44 44 MET CA C 13 54.395 0.018 . 1 . . . . 44 Met CA . 18829 1 166 . 1 1 44 44 MET N N 15 125.980 0.010 . 1 . . . . 44 Met N . 18829 1 167 . 1 1 45 45 GLU H H 1 7.430 0.002 . 1 . . . . 45 Glu H . 18829 1 168 . 1 1 45 45 GLU C C 13 176.654 0.000 . 1 . . . . 45 Glu C . 18829 1 169 . 1 1 45 45 GLU CA C 13 56.304 0.009 . 1 . . . . 45 Glu CA . 18829 1 170 . 1 1 45 45 GLU N N 15 118.476 0.003 . 1 . . . . 45 Glu N . 18829 1 171 . 1 1 46 46 ILE H H 1 8.651 0.004 . 1 . . . . 46 Ile H . 18829 1 172 . 1 1 46 46 ILE C C 13 172.848 0.000 . 1 . . . . 46 Ile C . 18829 1 173 . 1 1 46 46 ILE CA C 13 60.663 0.009 . 1 . . . . 46 Ile CA . 18829 1 174 . 1 1 46 46 ILE N N 15 124.895 0.010 . 1 . . . . 46 Ile N . 18829 1 175 . 1 1 47 47 ARG H H 1 8.855 0.001 . 1 . . . . 47 Arg H . 18829 1 176 . 1 1 47 47 ARG C C 13 174.593 0.000 . 1 . . . . 47 Arg C . 18829 1 177 . 1 1 47 47 ARG CA C 13 54.277 0.035 . 1 . . . . 47 Arg CA . 18829 1 178 . 1 1 47 47 ARG N N 15 125.895 0.008 . 1 . . . . 47 Arg N . 18829 1 179 . 1 1 48 48 VAL H H 1 8.679 0.001 . 1 . . . . 48 Val H . 18829 1 180 . 1 1 48 48 VAL C C 13 175.385 0.000 . 1 . . . . 48 Val C . 18829 1 181 . 1 1 48 48 VAL CA C 13 60.038 0.006 . 1 . . . . 48 Val CA . 18829 1 182 . 1 1 48 48 VAL N N 15 118.482 0.014 . 1 . . . . 48 Val N . 18829 1 183 . 1 1 49 49 PHE H H 1 7.995 0.001 . 1 . . . . 49 Phe H . 18829 1 184 . 1 1 49 49 PHE C C 13 173.590 0.000 . 1 . . . . 49 Phe C . 18829 1 185 . 1 1 49 49 PHE CA C 13 54.691 0.000 . 1 . . . . 49 Phe CA . 18829 1 186 . 1 1 49 49 PHE N N 15 120.202 0.021 . 1 . . . . 49 Phe N . 18829 1 187 . 1 1 50 50 PRO CA C 13 65.983 0.014 . 1 . . . . 50 Pro CA . 18829 1 188 . 1 1 51 51 ASP H H 1 8.928 0.001 . 1 . . . . 51 Asp H . 18829 1 189 . 1 1 51 51 ASP C C 13 177.954 0.000 . 1 . . . . 51 Asp C . 18829 1 190 . 1 1 51 51 ASP CA C 13 55.744 0.092 . 1 . . . . 51 Asp CA . 18829 1 191 . 1 1 51 51 ASP N N 15 115.101 0.013 . 1 . . . . 51 Asp N . 18829 1 192 . 1 1 52 52 LYS H H 1 7.323 0.001 . 1 . . . . 52 Lys H . 18829 1 193 . 1 1 52 52 LYS C C 13 176.596 0.000 . 1 . . . . 52 Lys C . 18829 1 194 . 1 1 52 52 LYS CA C 13 55.027 0.024 . 1 . . . . 52 Lys CA . 18829 1 195 . 1 1 52 52 LYS N N 15 116.586 0.004 . 1 . . . . 52 Lys N . 18829 1 196 . 1 1 53 53 GLY H H 1 7.828 0.003 . 1 . . . . 53 Gly H . 18829 1 197 . 1 1 53 53 GLY C C 13 177.339 0.000 . 1 . . . . 53 Gly C . 18829 1 198 . 1 1 53 53 GLY CA C 13 46.809 0.033 . 1 . . . . 53 Gly CA . 18829 1 199 . 1 1 53 53 GLY N N 15 107.347 0.004 . 1 . . . . 53 Gly N . 18829 1 200 . 1 1 54 54 TYR H H 1 7.002 0.001 . 1 . . . . 54 Tyr H . 18829 1 201 . 1 1 54 54 TYR C C 13 172.426 0.000 . 1 . . . . 54 Tyr C . 18829 1 202 . 1 1 54 54 TYR CA C 13 54.421 0.074 . 1 . . . . 54 Tyr CA . 18829 1 203 . 1 1 54 54 TYR N N 15 113.227 0.023 . 1 . . . . 54 Tyr N . 18829 1 204 . 1 1 55 55 SER H H 1 8.511 0.003 . 1 . . . . 55 Ser H . 18829 1 205 . 1 1 55 55 SER C C 13 171.888 0.000 . 1 . . . . 55 Ser C . 18829 1 206 . 1 1 55 55 SER CA C 13 55.313 0.003 . 1 . . . . 55 Ser CA . 18829 1 207 . 1 1 55 55 SER N N 15 113.316 0.015 . 1 . . . . 55 Ser N . 18829 1 208 . 1 1 56 56 PHE H H 1 8.653 0.002 . 1 . . . . 56 Phe H . 18829 1 209 . 1 1 56 56 PHE C C 13 172.516 0.000 . 1 . . . . 56 Phe C . 18829 1 210 . 1 1 56 56 PHE CA C 13 55.815 0.056 . 1 . . . . 56 Phe CA . 18829 1 211 . 1 1 56 56 PHE N N 15 119.633 0.017 . 1 . . . . 56 Phe N . 18829 1 212 . 1 1 57 57 VAL H H 1 9.102 0.001 . 1 . . . . 57 Val H . 18829 1 213 . 1 1 57 57 VAL C C 13 175.015 0.000 . 1 . . . . 57 Val C . 18829 1 214 . 1 1 57 57 VAL CA C 13 61.377 0.002 . 1 . . . . 57 Val CA . 18829 1 215 . 1 1 57 57 VAL N N 15 123.445 0.012 . 1 . . . . 57 Val N . 18829 1 216 . 1 1 58 58 ARG H H 1 8.925 0.001 . 1 . . . . 58 Arg H . 18829 1 217 . 1 1 58 58 ARG C C 13 173.060 0.000 . 1 . . . . 58 Arg C . 18829 1 218 . 1 1 58 58 ARG CA C 13 54.997 0.019 . 1 . . . . 58 Arg CA . 18829 1 219 . 1 1 58 58 ARG N N 15 128.254 0.019 . 1 . . . . 58 Arg N . 18829 1 220 . 1 1 59 59 PHE H H 1 8.996 0.004 . 1 . . . . 59 Phe H . 18829 1 221 . 1 1 59 59 PHE C C 13 175.851 0.000 . 1 . . . . 59 Phe C . 18829 1 222 . 1 1 59 59 PHE CA C 13 58.339 0.013 . 1 . . . . 59 Phe CA . 18829 1 223 . 1 1 59 59 PHE N N 15 126.418 0.078 . 1 . . . . 59 Phe N . 18829 1 224 . 1 1 60 60 ASN H H 1 8.579 0.002 . 1 . . . . 60 Asn H . 18829 1 225 . 1 1 60 60 ASN C C 13 174.499 0.000 . 1 . . . . 60 Asn C . 18829 1 226 . 1 1 60 60 ASN CA C 13 53.802 0.030 . 1 . . . . 60 Asn CA . 18829 1 227 . 1 1 60 60 ASN N N 15 115.802 0.011 . 1 . . . . 60 Asn N . 18829 1 228 . 1 1 61 61 SER H H 1 7.413 0.001 . 1 . . . . 61 Ser H . 18829 1 229 . 1 1 61 61 SER C C 13 174.804 0.000 . 1 . . . . 61 Ser C . 18829 1 230 . 1 1 61 61 SER CA C 13 56.723 0.014 . 1 . . . . 61 Ser CA . 18829 1 231 . 1 1 61 61 SER N N 15 110.965 0.014 . 1 . . . . 61 Ser N . 18829 1 232 . 1 1 62 62 HIS H H 1 9.349 0.002 . 1 . . . . 62 His H . 18829 1 233 . 1 1 62 62 HIS C C 13 173.908 0.000 . 1 . . . . 62 His C . 18829 1 234 . 1 1 62 62 HIS CA C 13 58.967 0.020 . 1 . . . . 62 His CA . 18829 1 235 . 1 1 62 62 HIS N N 15 125.829 0.038 . 1 . . . . 62 His N . 18829 1 236 . 1 1 63 63 GLU H H 1 9.098 0.002 . 1 . . . . 63 Glu H . 18829 1 237 . 1 1 63 63 GLU C C 13 176.535 0.000 . 1 . . . . 63 Glu C . 18829 1 238 . 1 1 63 63 GLU CA C 13 60.881 0.012 . 1 . . . . 63 Glu CA . 18829 1 239 . 1 1 63 63 GLU N N 15 119.058 0.004 . 1 . . . . 63 Glu N . 18829 1 240 . 1 1 64 64 SER H H 1 7.885 0.002 . 1 . . . . 64 Ser H . 18829 1 241 . 1 1 64 64 SER C C 13 178.647 0.000 . 1 . . . . 64 Ser C . 18829 1 242 . 1 1 64 64 SER CA C 13 62.874 0.018 . 1 . . . . 64 Ser CA . 18829 1 243 . 1 1 64 64 SER N N 15 116.433 0.011 . 1 . . . . 64 Ser N . 18829 1 244 . 1 1 65 65 ALA H H 1 6.735 0.003 . 1 . . . . 65 Ala H . 18829 1 245 . 1 1 65 65 ALA C C 13 174.288 0.000 . 1 . . . . 65 Ala C . 18829 1 246 . 1 1 65 65 ALA CA C 13 54.506 0.035 . 1 . . . . 65 Ala CA . 18829 1 247 . 1 1 65 65 ALA N N 15 121.407 0.011 . 1 . . . . 65 Ala N . 18829 1 248 . 1 1 66 66 ALA H H 1 7.957 0.001 . 1 . . . . 66 Ala H . 18829 1 249 . 1 1 66 66 ALA C C 13 177.314 0.000 . 1 . . . . 66 Ala C . 18829 1 250 . 1 1 66 66 ALA CA C 13 54.782 0.037 . 1 . . . . 66 Ala CA . 18829 1 251 . 1 1 66 66 ALA N N 15 118.558 0.013 . 1 . . . . 66 Ala N . 18829 1 252 . 1 1 67 67 HIS H H 1 8.206 0.002 . 1 . . . . 67 His H . 18829 1 253 . 1 1 67 67 HIS C C 13 178.884 0.000 . 1 . . . . 67 His C . 18829 1 254 . 1 1 67 67 HIS CA C 13 59.752 0.007 . 1 . . . . 67 His CA . 18829 1 255 . 1 1 67 67 HIS N N 15 115.369 0.027 . 1 . . . . 67 His N . 18829 1 256 . 1 1 68 68 ALA H H 1 7.841 0.002 . 1 . . . . 68 Ala H . 18829 1 257 . 1 1 68 68 ALA C C 13 177.241 0.000 . 1 . . . . 68 Ala C . 18829 1 258 . 1 1 68 68 ALA CA C 13 54.658 0.028 . 1 . . . . 68 Ala CA . 18829 1 259 . 1 1 68 68 ALA N N 15 123.013 0.020 . 1 . . . . 68 Ala N . 18829 1 260 . 1 1 69 69 ILE H H 1 7.727 0.002 . 1 . . . . 69 Ile H . 18829 1 261 . 1 1 69 69 ILE C C 13 178.347 0.000 . 1 . . . . 69 Ile C . 18829 1 262 . 1 1 69 69 ILE CA C 13 66.279 0.018 . 1 . . . . 69 Ile CA . 18829 1 263 . 1 1 69 69 ILE N N 15 117.560 0.022 . 1 . . . . 69 Ile N . 18829 1 264 . 1 1 70 70 VAL H H 1 7.442 0.002 . 1 . . . . 70 Val H . 18829 1 265 . 1 1 70 70 VAL C C 13 177.800 0.000 . 1 . . . . 70 Val C . 18829 1 266 . 1 1 70 70 VAL CA C 13 65.045 0.021 . 1 . . . . 70 Val CA . 18829 1 267 . 1 1 70 70 VAL N N 15 114.200 0.003 . 1 . . . . 70 Val N . 18829 1 268 . 1 1 71 71 SER H H 1 7.673 0.002 . 1 . . . . 71 Ser H . 18829 1 269 . 1 1 71 71 SER C C 13 178.275 0.000 . 1 . . . . 71 Ser C . 18829 1 270 . 1 1 71 71 SER CA C 13 61.453 0.002 . 1 . . . . 71 Ser CA . 18829 1 271 . 1 1 71 71 SER N N 15 113.080 0.032 . 1 . . . . 71 Ser N . 18829 1 272 . 1 1 72 72 VAL H H 1 8.121 0.001 . 1 . . . . 72 Val H . 18829 1 273 . 1 1 72 72 VAL C C 13 175.044 0.000 . 1 . . . . 72 Val C . 18829 1 274 . 1 1 72 72 VAL CA C 13 63.280 0.022 . 1 . . . . 72 Val CA . 18829 1 275 . 1 1 72 72 VAL N N 15 118.154 0.017 . 1 . . . . 72 Val N . 18829 1 276 . 1 1 73 73 ASN H H 1 7.931 0.002 . 1 . . . . 73 Asn H . 18829 1 277 . 1 1 73 73 ASN C C 13 177.639 0.000 . 1 . . . . 73 Asn C . 18829 1 278 . 1 1 73 73 ASN CA C 13 57.289 0.016 . 1 . . . . 73 Asn CA . 18829 1 279 . 1 1 73 73 ASN N N 15 118.877 0.018 . 1 . . . . 73 Asn N . 18829 1 280 . 1 1 74 74 GLY H H 1 8.555 0.001 . 1 . . . . 74 Gly H . 18829 1 281 . 1 1 74 74 GLY C C 13 175.828 0.000 . 1 . . . . 74 Gly C . 18829 1 282 . 1 1 74 74 GLY CA C 13 46.081 0.063 . 1 . . . . 74 Gly CA . 18829 1 283 . 1 1 74 74 GLY N N 15 114.307 0.008 . 1 . . . . 74 Gly N . 18829 1 284 . 1 1 75 75 THR H H 1 7.747 0.001 . 1 . . . . 75 Thr H . 18829 1 285 . 1 1 75 75 THR C C 13 174.541 0.000 . 1 . . . . 75 Thr C . 18829 1 286 . 1 1 75 75 THR CA C 13 61.581 0.003 . 1 . . . . 75 Thr CA . 18829 1 287 . 1 1 75 75 THR N N 15 111.837 0.009 . 1 . . . . 75 Thr N . 18829 1 288 . 1 1 76 76 THR H H 1 8.188 0.001 . 1 . . . . 76 Thr H . 18829 1 289 . 1 1 76 76 THR C C 13 172.036 0.000 . 1 . . . . 76 Thr C . 18829 1 290 . 1 1 76 76 THR CA C 13 61.327 0.053 . 1 . . . . 76 Thr CA . 18829 1 291 . 1 1 76 76 THR N N 15 112.506 0.005 . 1 . . . . 76 Thr N . 18829 1 292 . 1 1 77 77 ILE H H 1 9.231 0.003 . 1 . . . . 77 Ile H . 18829 1 293 . 1 1 77 77 ILE C C 13 174.857 0.000 . 1 . . . . 77 Ile C . 18829 1 294 . 1 1 77 77 ILE CA C 13 60.892 0.008 . 1 . . . . 77 Ile CA . 18829 1 295 . 1 1 77 77 ILE N N 15 127.181 0.021 . 1 . . . . 77 Ile N . 18829 1 296 . 1 1 78 78 GLU H H 1 9.258 0.005 . 1 . . . . 78 Glu H . 18829 1 297 . 1 1 78 78 GLU C C 13 175.093 0.000 . 1 . . . . 78 Glu C . 18829 1 298 . 1 1 78 78 GLU CA C 13 56.829 0.017 . 1 . . . . 78 Glu CA . 18829 1 299 . 1 1 78 78 GLU N N 15 126.155 0.009 . 1 . . . . 78 Glu N . 18829 1 300 . 1 1 79 79 GLY H H 1 8.026 0.002 . 1 . . . . 79 Gly H . 18829 1 301 . 1 1 79 79 GLY C C 13 175.691 0.000 . 1 . . . . 79 Gly C . 18829 1 302 . 1 1 79 79 GLY CA C 13 45.078 0.054 . 1 . . . . 79 Gly CA . 18829 1 303 . 1 1 79 79 GLY N N 15 101.020 0.011 . 1 . . . . 79 Gly N . 18829 1 304 . 1 1 80 80 HIS H H 1 8.004 0.002 . 1 . . . . 80 His H . 18829 1 305 . 1 1 80 80 HIS C C 13 173.561 0.000 . 1 . . . . 80 His C . 18829 1 306 . 1 1 80 80 HIS CA C 13 54.790 0.018 . 1 . . . . 80 His CA . 18829 1 307 . 1 1 80 80 HIS N N 15 120.723 0.015 . 1 . . . . 80 His N . 18829 1 308 . 1 1 81 81 VAL H H 1 8.803 0.002 . 1 . . . . 81 Val H . 18829 1 309 . 1 1 81 81 VAL C C 13 173.845 0.000 . 1 . . . . 81 Val C . 18829 1 310 . 1 1 81 81 VAL CA C 13 63.326 0.011 . 1 . . . . 81 Val CA . 18829 1 311 . 1 1 81 81 VAL N N 15 125.354 0.008 . 1 . . . . 81 Val N . 18829 1 312 . 1 1 82 82 VAL H H 1 8.629 0.001 . 1 . . . . 82 Val H . 18829 1 313 . 1 1 82 82 VAL C C 13 177.196 0.000 . 1 . . . . 82 Val C . 18829 1 314 . 1 1 82 82 VAL CA C 13 60.278 0.017 . 1 . . . . 82 Val CA . 18829 1 315 . 1 1 82 82 VAL N N 15 122.725 0.010 . 1 . . . . 82 Val N . 18829 1 316 . 1 1 83 83 LYS H H 1 8.534 0.001 . 1 . . . . 83 Lys H . 18829 1 317 . 1 1 83 83 LYS C C 13 176.195 0.000 . 1 . . . . 83 Lys C . 18829 1 318 . 1 1 83 83 LYS CA C 13 54.162 0.006 . 1 . . . . 83 Lys CA . 18829 1 319 . 1 1 83 83 LYS N N 15 121.953 0.030 . 1 . . . . 83 Lys N . 18829 1 320 . 1 1 84 84 CYS H H 1 8.893 0.002 . 1 . . . . 84 Cys H . 18829 1 321 . 1 1 84 84 CYS C C 13 175.854 0.000 . 1 . . . . 84 Cys C . 18829 1 322 . 1 1 84 84 CYS CA C 13 56.024 0.087 . 1 . . . . 84 Cys CA . 18829 1 323 . 1 1 84 84 CYS N N 15 119.901 0.011 . 1 . . . . 84 Cys N . 18829 1 324 . 1 1 85 85 TYR H H 1 8.534 0.002 . 1 . . . . 85 Tyr H . 18829 1 325 . 1 1 85 85 TYR C C 13 172.365 0.000 . 1 . . . . 85 Tyr C . 18829 1 326 . 1 1 85 85 TYR CA C 13 55.710 0.000 . 1 . . . . 85 Tyr CA . 18829 1 327 . 1 1 85 85 TYR N N 15 119.362 0.043 . 1 . . . . 85 Tyr N . 18829 1 328 . 1 1 86 86 TRP CA C 13 58.645 0.003 . 1 . . . . 86 Trp CA . 18829 1 329 . 1 1 87 87 GLY H H 1 9.072 0.002 . 1 . . . . 87 Gly H . 18829 1 330 . 1 1 87 87 GLY C C 13 177.417 0.000 . 1 . . . . 87 Gly C . 18829 1 331 . 1 1 87 87 GLY CA C 13 44.413 0.082 . 1 . . . . 87 Gly CA . 18829 1 332 . 1 1 87 87 GLY N N 15 108.672 0.022 . 1 . . . . 87 Gly N . 18829 1 333 . 1 1 88 88 LYS H H 1 7.560 0.001 . 1 . . . . 88 Lys H . 18829 1 334 . 1 1 88 88 LYS C C 13 172.663 0.000 . 1 . . . . 88 Lys C . 18829 1 335 . 1 1 88 88 LYS CA C 13 56.244 0.019 . 1 . . . . 88 Lys CA . 18829 1 336 . 1 1 88 88 LYS N N 15 120.996 0.036 . 1 . . . . 88 Lys N . 18829 1 337 . 1 1 89 89 GLU H H 1 8.622 0.001 . 1 . . . . 89 Glu H . 18829 1 338 . 1 1 89 89 GLU C C 13 176.152 0.000 . 1 . . . . 89 Glu C . 18829 1 339 . 1 1 89 89 GLU CA C 13 57.410 0.012 . 1 . . . . 89 Glu CA . 18829 1 340 . 1 1 89 89 GLU N N 15 123.559 0.016 . 1 . . . . 89 Glu N . 18829 1 341 . 1 1 90 90 THR H H 1 7.894 0.001 . 1 . . . . 90 Thr H . 18829 1 342 . 1 1 90 90 THR C C 13 176.527 0.000 . 1 . . . . 90 Thr C . 18829 1 343 . 1 1 90 90 THR CA C 13 61.241 0.005 . 1 . . . . 90 Thr CA . 18829 1 344 . 1 1 90 90 THR N N 15 113.669 0.039 . 1 . . . . 90 Thr N . 18829 1 345 . 1 1 91 91 LEU H H 1 8.340 0.002 . 1 . . . . 91 Leu H . 18829 1 346 . 1 1 91 91 LEU C C 13 174.313 0.000 . 1 . . . . 91 Leu C . 18829 1 347 . 1 1 91 91 LEU CA C 13 55.469 0.024 . 1 . . . . 91 Leu CA . 18829 1 348 . 1 1 91 91 LEU N N 15 124.155 0.009 . 1 . . . . 91 Leu N . 18829 1 349 . 1 1 92 92 ASP H H 1 8.209 0.003 . 1 . . . . 92 Asp H . 18829 1 350 . 1 1 92 92 ASP C C 13 176.658 0.000 . 1 . . . . 92 Asp C . 18829 1 351 . 1 1 92 92 ASP CA C 13 54.472 0.024 . 1 . . . . 92 Asp CA . 18829 1 352 . 1 1 92 92 ASP N N 15 120.176 0.016 . 1 . . . . 92 Asp N . 18829 1 353 . 1 1 93 93 MET H H 1 8.165 0.002 . 1 . . . . 93 Met H . 18829 1 354 . 1 1 93 93 MET C C 13 175.833 0.000 . 1 . . . . 93 Met C . 18829 1 355 . 1 1 93 93 MET CA C 13 55.684 0.021 . 1 . . . . 93 Met CA . 18829 1 356 . 1 1 93 93 MET N N 15 120.038 0.019 . 1 . . . . 93 Met N . 18829 1 357 . 1 1 94 94 ILE H H 1 8.044 0.002 . 1 . . . . 94 Ile H . 18829 1 358 . 1 1 94 94 ILE C C 13 175.842 0.000 . 1 . . . . 94 Ile C . 18829 1 359 . 1 1 94 94 ILE CA C 13 61.200 0.005 . 1 . . . . 94 Ile CA . 18829 1 360 . 1 1 94 94 ILE N N 15 121.396 0.016 . 1 . . . . 94 Ile N . 18829 1 361 . 1 1 95 95 ASN H H 1 8.432 0.001 . 1 . . . . 95 Asn H . 18829 1 362 . 1 1 95 95 ASN C C 13 175.584 0.000 . 1 . . . . 95 Asn C . 18829 1 363 . 1 1 95 95 ASN CA C 13 51.384 0.000 . 1 . . . . 95 Asn CA . 18829 1 364 . 1 1 95 95 ASN N N 15 123.320 0.009 . 1 . . . . 95 Asn N . 18829 1 365 . 1 1 96 96 PRO CA C 13 63.474 0.048 . 1 . . . . 96 Pro CA . 18829 1 366 . 1 1 97 97 VAL H H 1 8.068 0.003 . 1 . . . . 97 Val H . 18829 1 367 . 1 1 97 97 VAL C C 13 176.783 0.000 . 1 . . . . 97 Val C . 18829 1 368 . 1 1 97 97 VAL CA C 13 62.653 0.022 . 1 . . . . 97 Val CA . 18829 1 369 . 1 1 97 97 VAL N N 15 119.849 0.015 . 1 . . . . 97 Val N . 18829 1 370 . 1 1 98 98 GLN H H 1 8.310 0.001 . 1 . . . . 98 Gln H . 18829 1 371 . 1 1 98 98 GLN C C 13 176.233 0.000 . 1 . . . . 98 Gln C . 18829 1 372 . 1 1 98 98 GLN CA C 13 55.901 0.014 . 1 . . . . 98 Gln CA . 18829 1 373 . 1 1 98 98 GLN N N 15 123.816 0.019 . 1 . . . . 98 Gln N . 18829 1 374 . 1 1 99 99 GLN H H 1 8.393 0.002 . 1 . . . . 99 Gln H . 18829 1 375 . 1 1 99 99 GLN C C 13 175.840 0.000 . 1 . . . . 99 Gln C . 18829 1 376 . 1 1 99 99 GLN CA C 13 56.016 0.008 . 1 . . . . 99 Gln CA . 18829 1 377 . 1 1 99 99 GLN N N 15 122.027 0.011 . 1 . . . . 99 Gln N . 18829 1 378 . 1 1 100 100 GLN H H 1 8.454 0.003 . 1 . . . . 100 Gln H . 18829 1 379 . 1 1 100 100 GLN C C 13 175.798 0.000 . 1 . . . . 100 Gln C . 18829 1 380 . 1 1 100 100 GLN CA C 13 56.030 0.014 . 1 . . . . 100 Gln CA . 18829 1 381 . 1 1 100 100 GLN N N 15 121.476 0.026 . 1 . . . . 100 Gln N . 18829 1 382 . 1 1 101 101 ASN H H 1 8.466 0.001 . 1 . . . . 101 Asn H . 18829 1 383 . 1 1 101 101 ASN C C 13 175.546 0.000 . 1 . . . . 101 Asn C . 18829 1 384 . 1 1 101 101 ASN CA C 13 53.453 0.028 . 1 . . . . 101 Asn CA . 18829 1 385 . 1 1 101 101 ASN N N 15 119.610 0.009 . 1 . . . . 101 Asn N . 18829 1 386 . 1 1 102 102 GLN H H 1 8.300 0.002 . 1 . . . . 102 Gln H . 18829 1 387 . 1 1 102 102 GLN C C 13 174.653 0.000 . 1 . . . . 102 Gln C . 18829 1 388 . 1 1 102 102 GLN CA C 13 55.989 0.013 . 1 . . . . 102 Gln CA . 18829 1 389 . 1 1 102 102 GLN N N 15 121.063 0.102 . 1 . . . . 102 Gln N . 18829 1 390 . 1 1 103 103 ILE H H 1 7.751 0.001 . 1 . . . . 103 Ile H . 18829 1 391 . 1 1 103 103 ILE C C 13 174.768 0.000 . 1 . . . . 103 Ile C . 18829 1 392 . 1 1 103 103 ILE CA C 13 62.966 0.000 . 1 . . . . 103 Ile CA . 18829 1 393 . 1 1 103 103 ILE N N 15 126.696 0.016 . 1 . . . . 103 Ile N . 18829 1 stop_ save_