data_50543 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50543 _Entry.Title ; Chemical shift assignment of the SH3 domain of human Caskin1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-01 _Entry.Accession_date 2020-11-01 _Entry.Last_release_date 2020-11-02 _Entry.Original_release_date 2020-11-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Orsolya Toke . . . 0000-0002-1741-1573 50543 2 Kitti Koprivanacz . . . . 50543 3 Laszlo Radnai . . . . 50543 4 Balazs Mero . . . . 50543 5 Tunde Juhasz . . . . 50543 6 Karoly Liliom . . . 0000-0002-7177-6872 50543 7 Laszlo Buday . . . 0000-0003-3518-5757 50543 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Research Centre for Natural Sciences, Hungary' . 50543 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50543 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 101 50543 '15N chemical shifts' 69 50543 '1H chemical shifts' 400 50543 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-01-26 . original BMRB . 50543 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ATY 'Solution NMR structure of the SH3 domain of human Caskin1' 50543 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50543 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33467043 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of the SH3 Domain of Human Caskin1 Validates the Lack of a Typical Peptide Binding Groove and Supports a Role in Lipid Mediator Binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cells _Citation.Journal_name_full . _Citation.Journal_volume 10 _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 173 _Citation.Page_last 173 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Orsolya Toke . . . . 50543 1 2 Kitti Koprivanacz . . . . 50543 1 3 Laszlo Radnai . . . . 50543 1 4 Balazs Mero . . . . 50543 1 5 Tunde Juhasz . . . . 50543 1 6 Karoly Liliom . . . . 50543 1 7 Laszlo Buday . . . . 50543 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Caskin1, SH3 domain, protein-lipid interaction, lipid signaling, lysophosphatidic acid' 50543 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 50543 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28104445 _Citation.DOI 10.1016/j.cellsig.2017.01.019 _Citation.Full_citation . _Citation.Title ; The SH3 domain of Caskin1 binds to lysophosphatidic acid suggesting a direct role for the lipid in intracellular signaling. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Signal' _Citation.Journal_name_full 'Cellular signalling' _Citation.Journal_volume 32 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3913 _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 66 _Citation.Page_last 75 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kitti Koprivanacz K. . . . 50543 2 2 Orsolya Toke O. . . . 50543 2 3 Balazs Besztercei B. . . . 50543 2 4 Tunde Juhasz T. . . . 50543 2 5 Laszlo Radnai L. . . . 50543 2 6 Balazs Mero B. . . . 50543 2 7 Judith Mihaly J. . . . 50543 2 8 Maria Peter M. . . . 50543 2 9 Gabor Balogh G. . . . 50543 2 10 Laszlo Vigh L. . . . 50543 2 11 Laszlo Buday L. . . . 50543 2 12 Karoly Liliom K. . . . 50543 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50543 _Assembly.ID 1 _Assembly.Name 'human caskin1 SH3 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'human caskin1 SH3 monomer' 1 $entity_1 . . yes native no no . . . 50543 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes Uniprot Q8WXD9 . . 'solution NMR' . . . 50543 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The calcium/calmodulin-dependent serine protein kinase (CASK)-interacting protein 1, or Caskin1, a multidomain scaffold protein regulating the cortical actin filaments, is enriched in neural synapses in mammals. It has a role in neural functions, including nociception, gait, long-term potentiation, memory formation, and stress-related responses. ; 50543 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50543 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMLQVRATKDYCNNYDLT SLNVKAGDIITVLEQHPDGR WKGCIHDNRTGNDRVGYFPS SLGEAIV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The SH3 domain of human caskin 1 Uniprot: Q8WXD9, Residues: 284-346) Residues 1-4 are from the expression vector. ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . 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 yes Uniprot Q8WXD9 . caskin1 . . . . . . . . . . . . . . 50543 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Caskin1 is a multidomain scaffold protein regulating the cortical actin filaments, enriched in neural synapses in mammals.' 50543 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 . GLY . 50543 1 2 . SER . 50543 1 3 . HIS . 50543 1 4 . MET . 50543 1 5 . LEU . 50543 1 6 . GLN . 50543 1 7 . VAL . 50543 1 8 . ARG . 50543 1 9 . ALA . 50543 1 10 . THR . 50543 1 11 . LYS . 50543 1 12 . ASP . 50543 1 13 . TYR . 50543 1 14 . CYS . 50543 1 15 . ASN . 50543 1 16 . ASN . 50543 1 17 . TYR . 50543 1 18 . ASP . 50543 1 19 . LEU . 50543 1 20 . THR . 50543 1 21 . SER . 50543 1 22 . LEU . 50543 1 23 . ASN . 50543 1 24 . VAL . 50543 1 25 . LYS . 50543 1 26 . ALA . 50543 1 27 . GLY . 50543 1 28 . ASP . 50543 1 29 . ILE . 50543 1 30 . ILE . 50543 1 31 . THR . 50543 1 32 . VAL . 50543 1 33 . LEU . 50543 1 34 . GLU . 50543 1 35 . GLN . 50543 1 36 . HIS . 50543 1 37 . PRO . 50543 1 38 . ASP . 50543 1 39 . GLY . 50543 1 40 . ARG . 50543 1 41 . TRP . 50543 1 42 . LYS . 50543 1 43 . GLY . 50543 1 44 . CYS . 50543 1 45 . ILE . 50543 1 46 . HIS . 50543 1 47 . ASP . 50543 1 48 . ASN . 50543 1 49 . ARG . 50543 1 50 . THR . 50543 1 51 . GLY . 50543 1 52 . ASN . 50543 1 53 . ASP . 50543 1 54 . ARG . 50543 1 55 . VAL . 50543 1 56 . GLY . 50543 1 57 . TYR . 50543 1 58 . PHE . 50543 1 59 . PRO . 50543 1 60 . SER . 50543 1 61 . SER . 50543 1 62 . LEU . 50543 1 63 . GLY . 50543 1 64 . GLU . 50543 1 65 . ALA . 50543 1 66 . ILE . 50543 1 67 . VAL . 50543 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 50543 1 . SER 2 2 50543 1 . HIS 3 3 50543 1 . MET 4 4 50543 1 . LEU 5 5 50543 1 . GLN 6 6 50543 1 . VAL 7 7 50543 1 . ARG 8 8 50543 1 . ALA 9 9 50543 1 . THR 10 10 50543 1 . LYS 11 11 50543 1 . ASP 12 12 50543 1 . TYR 13 13 50543 1 . CYS 14 14 50543 1 . ASN 15 15 50543 1 . ASN 16 16 50543 1 . TYR 17 17 50543 1 . ASP 18 18 50543 1 . LEU 19 19 50543 1 . THR 20 20 50543 1 . SER 21 21 50543 1 . LEU 22 22 50543 1 . ASN 23 23 50543 1 . VAL 24 24 50543 1 . LYS 25 25 50543 1 . ALA 26 26 50543 1 . GLY 27 27 50543 1 . ASP 28 28 50543 1 . ILE 29 29 50543 1 . ILE 30 30 50543 1 . THR 31 31 50543 1 . VAL 32 32 50543 1 . LEU 33 33 50543 1 . GLU 34 34 50543 1 . GLN 35 35 50543 1 . HIS 36 36 50543 1 . PRO 37 37 50543 1 . ASP 38 38 50543 1 . GLY 39 39 50543 1 . ARG 40 40 50543 1 . TRP 41 41 50543 1 . LYS 42 42 50543 1 . GLY 43 43 50543 1 . CYS 44 44 50543 1 . ILE 45 45 50543 1 . HIS 46 46 50543 1 . ASP 47 47 50543 1 . ASN 48 48 50543 1 . ARG 49 49 50543 1 . THR 50 50 50543 1 . GLY 51 51 50543 1 . ASN 52 52 50543 1 . ASP 53 53 50543 1 . ARG 54 54 50543 1 . VAL 55 55 50543 1 . GLY 56 56 50543 1 . TYR 57 57 50543 1 . PHE 58 58 50543 1 . PRO 59 59 50543 1 . SER 60 60 50543 1 . SER 61 61 50543 1 . LEU 62 62 50543 1 . GLY 63 63 50543 1 . GLU 64 64 50543 1 . ALA 65 65 50543 1 . ILE 66 66 50543 1 . VAL 67 67 50543 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50543 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50543 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50543 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET . . . 50543 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50543 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM K-phosphate, 100 mM KCl, 0.05% NaN3, 0.1 mM TCEP, pH 7.2 at 10degC' _Sample.Aggregate_sample_number 1 _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 'human caskin1 SH3' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.6 . . mM 0.1 . . . 50543 1 2 K-phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 50543 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 50543 1 4 NaN3 'natural abundance' . . . . . . 0.05 . . % . . . . 50543 1 5 TCEP 'natural abundance' . . . . . . 0.1 . . mM . . . . 50543 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 50543 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_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' 120 . mM 50543 1 pH 7.2 0.1 pH 50543 1 pressure 1 . atm 50543 1 temperature 283 0.2 K 50543 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50543 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50543 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50543 _Software.ID 2 _Software.Type . _Software.Name 'Felix (Accelrys)' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50543 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50543 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian NMR 600 AS' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50543 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 3 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 5 '3D CC-TOCSY-NNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 6 '3D HCC-TOCSY-NNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 7 '3D g-HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 8 '3D 15N-NOESY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50543 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50543 _Computing_platform.ID 1 _Computing_platform.Name NMR_Lab _Computing_platform.Reference_ID . _Computing_platform.Site 'Research Centre for Natural Sciences, Hungary' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50543 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 50543 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50543 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 50543 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50543 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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' . . . 50543 1 2 '3D HNCACB' . . . 50543 1 3 '3D CBCACONH' . . . 50543 1 4 '3D HBHA(CO)NH' . . . 50543 1 5 '3D CC-TOCSY-NNH' . . . 50543 1 6 '3D HCC-TOCSY-NNH' . . . 50543 1 7 '3D g-HCCH-TOCSY' . . . 50543 1 8 '3D 15N-NOESY-HSQC' . . . 50543 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50543 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER HA H 1 5.35 0.01 . 1 . . . . . 2 S HA . 50543 1 2 . 1 . 1 2 2 SER HB2 H 1 3.81 0.01 . 1 . . . . . 2 S HB2 . 50543 1 3 . 1 . 1 2 2 SER HB3 H 1 3.81 0.01 . 1 . . . . . 2 S HB3 . 50543 1 4 . 1 . 1 2 2 SER CA C 13 58.30 0.1 . 1 . . . . . 2 S CA . 50543 1 5 . 1 . 1 2 2 SER CB C 13 63.80 0.1 . 1 . . . . . 2 S CB . 50543 1 6 . 1 . 1 3 3 HIS H H 1 8.51 0.01 . 1 . . . . . 3 H HN . 50543 1 7 . 1 . 1 3 3 HIS HA H 1 4.64 0.01 . 1 . . . . . 3 H HA . 50543 1 8 . 1 . 1 3 3 HIS HB2 H 1 3.08 0.01 . 1 . . . . . 3 H HB2 . 50543 1 9 . 1 . 1 3 3 HIS HB3 H 1 3.08 0.01 . 1 . . . . . 3 H HB3 . 50543 1 10 . 1 . 1 3 3 HIS CA C 13 56.20 0.1 . 1 . . . . . 3 H CA . 50543 1 11 . 1 . 1 3 3 HIS CB C 13 30.60 0.1 . 1 . . . . . 3 H CB . 50543 1 12 . 1 . 1 3 3 HIS N N 15 121.10 0.1 . 1 . . . . . 3 H N . 50543 1 13 . 1 . 1 4 4 MET H H 1 8.23 0.01 . 1 . . . . . 4 M HN . 50543 1 14 . 1 . 1 4 4 MET HA H 1 4.40 0.01 . 1 . . . . . 4 M HA . 50543 1 15 . 1 . 1 4 4 MET HB2 H 1 1.83 0.01 . 1 . . . . . 4 M HB2 . 50543 1 16 . 1 . 1 4 4 MET HB3 H 1 1.83 0.01 . 1 . . . . . 4 M HB3 . 50543 1 17 . 1 . 1 4 4 MET HG2 H 1 2.42 0.01 . 1 . . . . . 4 M HG2 . 50543 1 18 . 1 . 1 4 4 MET HG3 H 1 2.42 0.01 . 1 . . . . . 4 M HG3 . 50543 1 19 . 1 . 1 4 4 MET CA C 13 55.30 0.1 . 1 . . . . . 4 M CA . 50543 1 20 . 1 . 1 4 4 MET CB C 13 33.40 0.1 . 1 . . . . . 4 M CB . 50543 1 21 . 1 . 1 4 4 MET N N 15 122.00 0.1 . 1 . . . . . 4 M N . 50543 1 22 . 1 . 1 5 5 LEU H H 1 8.53 0.01 . 1 . . . . . 5 L HN . 50543 1 23 . 1 . 1 5 5 LEU HA H 1 4.39 0.01 . 1 . . . . . 5 L HA . 50543 1 24 . 1 . 1 5 5 LEU HB2 H 1 1.64 0.01 . 2 . . . . . 5 L HB2 . 50543 1 25 . 1 . 1 5 5 LEU HB3 H 1 1.00 0.01 . 2 . . . . . 5 L HB3 . 50543 1 26 . 1 . 1 5 5 LEU HD11 H 1 0.93 0.01 . 2 . . . . . 5 L HD11 . 50543 1 27 . 1 . 1 5 5 LEU HD12 H 1 0.93 0.01 . 2 . . . . . 5 L HD12 . 50543 1 28 . 1 . 1 5 5 LEU HD13 H 1 0.93 0.01 . 2 . . . . . 5 L HD13 . 50543 1 29 . 1 . 1 5 5 LEU HD21 H 1 0.81 0.01 . 2 . . . . . 5 L HD21 . 50543 1 30 . 1 . 1 5 5 LEU HD22 H 1 0.81 0.01 . 2 . . . . . 5 L HD22 . 50543 1 31 . 1 . 1 5 5 LEU HD23 H 1 0.81 0.01 . 2 . . . . . 5 L HD23 . 50543 1 32 . 1 . 1 5 5 LEU CA C 13 55.80 0.1 . 1 . . . . . 5 L CA . 50543 1 33 . 1 . 1 5 5 LEU N N 15 125.20 0.1 . 1 . . . . . 5 L N . 50543 1 34 . 1 . 1 6 6 GLN H H 1 8.52 0.01 . 1 . . . . . 6 Q HN . 50543 1 35 . 1 . 1 6 6 GLN HA H 1 5.60 0.01 . 1 . . . . . 6 Q HA . 50543 1 36 . 1 . 1 6 6 GLN HB2 H 1 1.92 0.01 . 2 . . . . . 6 Q HB2 . 50543 1 37 . 1 . 1 6 6 GLN HB3 H 1 1.66 0.01 . 2 . . . . . 6 Q HB3 . 50543 1 38 . 1 . 1 6 6 GLN HG2 H 1 2.29 0.01 . 1 . . . . . 6 Q HG2 . 50543 1 39 . 1 . 1 6 6 GLN HG3 H 1 2.29 0.01 . 1 . . . . . 6 Q HG3 . 50543 1 40 . 1 . 1 6 6 GLN HE21 H 1 7.18 0.01 . 2 . . . . . 6 Q HE21 . 50543 1 41 . 1 . 1 6 6 GLN HE22 H 1 6.79 0.01 . 2 . . . . . 6 Q HE22 . 50543 1 42 . 1 . 1 6 6 GLN CA C 13 53.90 0.1 . 1 . . . . . 6 Q CA . 50543 1 43 . 1 . 1 6 6 GLN CB C 13 33.10 0.1 . 1 . . . . . 6 Q CB . 50543 1 44 . 1 . 1 6 6 GLN N N 15 122.50 0.1 . 1 . . . . . 6 Q N . 50543 1 45 . 1 . 1 6 6 GLN NE2 N 15 111.50 0.1 . 1 . . . . . 6 Q NE2 . 50543 1 46 . 1 . 1 7 7 VAL H H 1 8.97 0.01 . 1 . . . . . 7 V HN . 50543 1 47 . 1 . 1 7 7 VAL HA H 1 4.97 0.01 . 1 . . . . . 7 V HA . 50543 1 48 . 1 . 1 7 7 VAL HB H 1 1.84 0.01 . 1 . . . . . 7 V HB . 50543 1 49 . 1 . 1 7 7 VAL HG11 H 1 0.88 0.01 . 1 . . . . . 7 V HG11 . 50543 1 50 . 1 . 1 7 7 VAL HG12 H 1 0.88 0.01 . 1 . . . . . 7 V HG12 . 50543 1 51 . 1 . 1 7 7 VAL HG13 H 1 0.88 0.01 . 1 . . . . . 7 V HG13 . 50543 1 52 . 1 . 1 7 7 VAL HG21 H 1 0.88 0.01 . 1 . . . . . 7 V HG21 . 50543 1 53 . 1 . 1 7 7 VAL HG22 H 1 0.88 0.01 . 1 . . . . . 7 V HG22 . 50543 1 54 . 1 . 1 7 7 VAL HG23 H 1 0.88 0.01 . 1 . . . . . 7 V HG23 . 50543 1 55 . 1 . 1 7 7 VAL CA C 13 58.30 0.1 . 1 . . . . . 7 V CA . 50543 1 56 . 1 . 1 7 7 VAL CB C 13 35.50 0.1 . 1 . . . . . 7 V CB . 50543 1 57 . 1 . 1 7 7 VAL N N 15 112.00 0.1 . 1 . . . . . 7 V N . 50543 1 58 . 1 . 1 8 8 ARG H H 1 9.06 0.01 . 1 . . . . . 8 R HN . 50543 1 59 . 1 . 1 8 8 ARG HA H 1 5.13 0.01 . 1 . . . . . 8 R HA . 50543 1 60 . 1 . 1 8 8 ARG HB2 H 1 1.77 0.01 . 2 . . . . . 8 R HB2 . 50543 1 61 . 1 . 1 8 8 ARG HB3 H 1 1.83 0.01 . 2 . . . . . 8 R HB3 . 50543 1 62 . 1 . 1 8 8 ARG HG2 H 1 1.39 0.01 . 2 . . . . . 8 R HG2 . 50543 1 63 . 1 . 1 8 8 ARG HG3 H 1 1.50 0.01 . 2 . . . . . 8 R HG3 . 50543 1 64 . 1 . 1 8 8 ARG HD2 H 1 3.21 0.01 . 2 . . . . . 8 R HD2 . 50543 1 65 . 1 . 1 8 8 ARG HD3 H 1 3.26 0.01 . 2 . . . . . 8 R HD3 . 50543 1 66 . 1 . 1 8 8 ARG CA C 13 53.50 0.1 . 1 . . . . . 8 R CA . 50543 1 67 . 1 . 1 8 8 ARG CB C 13 32.50 0.1 . 1 . . . . . 8 R CB . 50543 1 68 . 1 . 1 8 8 ARG N N 15 122.10 0.1 . 1 . . . . . 8 R N . 50543 1 69 . 1 . 1 9 9 ALA H H 1 9.21 0.01 . 1 . . . . . 9 A HN . 50543 1 70 . 1 . 1 9 9 ALA HA H 1 4.52 0.01 . 1 . . . . . 9 A HA . 50543 1 71 . 1 . 1 9 9 ALA HB1 H 1 1.41 0.01 . 1 . . . . . 9 A HB1 . 50543 1 72 . 1 . 1 9 9 ALA HB2 H 1 1.41 0.01 . 1 . . . . . 9 A HB2 . 50543 1 73 . 1 . 1 9 9 ALA HB3 H 1 1.41 0.01 . 1 . . . . . 9 A HB3 . 50543 1 74 . 1 . 1 9 9 ALA CA C 13 52.30 0.1 . 1 . . . . . 9 A CA . 50543 1 75 . 1 . 1 9 9 ALA CB C 13 20.40 0.1 . 1 . . . . . 9 A CB . 50543 1 76 . 1 . 1 9 9 ALA N N 15 128.70 0.1 . 1 . . . . . 9 A N . 50543 1 77 . 1 . 1 10 10 THR H H 1 9.36 0.01 . 1 . . . . . 10 T HN . 50543 1 78 . 1 . 1 10 10 THR HA H 1 4.29 0.01 . 1 . . . . . 10 T HA . 50543 1 79 . 1 . 1 10 10 THR HB H 1 4.42 0.01 . 1 . . . . . 10 T HB . 50543 1 80 . 1 . 1 10 10 THR HG21 H 1 1.27 0.01 . 1 . . . . . 10 T HG21 . 50543 1 81 . 1 . 1 10 10 THR HG22 H 1 1.27 0.01 . 1 . . . . . 10 T HG22 . 50543 1 82 . 1 . 1 10 10 THR HG23 H 1 1.27 0.01 . 1 . . . . . 10 T HG23 . 50543 1 83 . 1 . 1 10 10 THR CA C 13 62.60 0.1 . 1 . . . . . 10 T CA . 50543 1 84 . 1 . 1 10 10 THR CB C 13 69.50 0.1 . 1 . . . . . 10 T CB . 50543 1 85 . 1 . 1 10 10 THR N N 15 115.50 0.1 . 1 . . . . . 10 T N . 50543 1 86 . 1 . 1 11 11 LYS H H 1 7.39 0.01 . 1 . . . . . 11 K HN . 50543 1 87 . 1 . 1 11 11 LYS HA H 1 4.60 0.01 . 1 . . . . . 11 K HA . 50543 1 88 . 1 . 1 11 11 LYS HB2 H 1 2.02 0.01 . 4 . . . . . 11 K HB2 . 50543 1 89 . 1 . 1 11 11 LYS HB3 H 1 2.02 0.01 . 4 . . . . . 11 K HB3 . 50543 1 90 . 1 . 1 11 11 LYS HG2 H 1 1.45 0.01 . 2 . . . . . 11 K HG2 . 50543 1 91 . 1 . 1 11 11 LYS HG3 H 1 1.40 0.01 . 2 . . . . . 11 K HG3 . 50543 1 92 . 1 . 1 11 11 LYS HD2 H 1 1.72 0.01 . 4 . . . . . 11 K HD2 . 50543 1 93 . 1 . 1 11 11 LYS HD3 H 1 1.70 0.01 . 4 . . . . . 11 K HD3 . 50543 1 94 . 1 . 1 11 11 LYS HE2 H 1 2.98 0.01 . 1 . . . . . 11 K HE2 . 50543 1 95 . 1 . 1 11 11 LYS HE3 H 1 2.98 0.01 . 1 . . . . . 11 K HE3 . 50543 1 96 . 1 . 1 11 11 LYS N N 15 117.10 0.1 . 1 . . . . . 11 K N . 50543 1 97 . 1 . 1 12 12 ASP H H 1 8.14 0.01 . 1 . . . . . 12 D HN . 50543 1 98 . 1 . 1 12 12 ASP HA H 1 4.60 0.01 . 1 . . . . . 12 D HA . 50543 1 99 . 1 . 1 12 12 ASP HB2 H 1 2.71 0.01 . 2 . . . . . 12 D HB2 . 50543 1 100 . 1 . 1 12 12 ASP HB3 H 1 2.63 0.01 . 2 . . . . . 12 D HB3 . 50543 1 101 . 1 . 1 12 12 ASP CA C 13 54.00 0.1 . 1 . . . . . 12 D CA . 50543 1 102 . 1 . 1 12 12 ASP CB C 13 41.60 0.1 . 1 . . . . . 12 D CB . 50543 1 103 . 1 . 1 12 12 ASP N N 15 116.50 0.1 . 1 . . . . . 12 D N . 50543 1 104 . 1 . 1 13 13 TYR H H 1 9.04 0.01 . 1 . . . . . 13 Y HN . 50543 1 105 . 1 . 1 13 13 TYR HA H 1 4.61 0.01 . 1 . . . . . 13 Y HA . 50543 1 106 . 1 . 1 13 13 TYR HB2 H 1 3.03 0.01 . 2 . . . . . 13 Y HB2 . 50543 1 107 . 1 . 1 13 13 TYR HB3 H 1 2.67 0.01 . 2 . . . . . 13 Y HB3 . 50543 1 108 . 1 . 1 13 13 TYR HD1 H 1 7.44 0.01 . 3 . . . . . 13 Y HD1 . 50543 1 109 . 1 . 1 13 13 TYR HD2 H 1 7.44 0.01 . 3 . . . . . 13 Y HD2 . 50543 1 110 . 1 . 1 13 13 TYR HE1 H 1 7.07 0.01 . 3 . . . . . 13 Y HE1 . 50543 1 111 . 1 . 1 13 13 TYR HE2 H 1 7.07 0.01 . 3 . . . . . 13 Y HE2 . 50543 1 112 . 1 . 1 13 13 TYR CA C 13 58.80 0.1 . 1 . . . . . 13 Y CA . 50543 1 113 . 1 . 1 13 13 TYR CB C 13 42.70 0.1 . 1 . . . . . 13 Y CB . 50543 1 114 . 1 . 1 13 13 TYR N N 15 120.80 0.1 . 1 . . . . . 13 Y N . 50543 1 115 . 1 . 1 14 14 CYS H H 1 8.09 0.01 . 1 . . . . . 14 C HN . 50543 1 116 . 1 . 1 14 14 CYS HA H 1 4.42 0.01 . 1 . . . . . 14 C HA . 50543 1 117 . 1 . 1 14 14 CYS HB2 H 1 2.75 0.01 . 2 . . . . . 14 C HB2 . 50543 1 118 . 1 . 1 14 14 CYS HB3 H 1 2.70 0.01 . 2 . . . . . 14 C HB3 . 50543 1 119 . 1 . 1 14 14 CYS CA C 13 57.10 0.1 . 1 . . . . . 14 C CA . 50543 1 120 . 1 . 1 14 14 CYS CB C 13 28.20 0.1 . 1 . . . . . 14 C CB . 50543 1 121 . 1 . 1 14 14 CYS N N 15 125.70 0.1 . 1 . . . . . 14 C N . 50543 1 122 . 1 . 1 15 15 ASN H H 1 8.85 0.01 . 1 . . . . . 15 N HN . 50543 1 123 . 1 . 1 15 15 ASN HA H 1 4.81 0.01 . 1 . . . . . 15 N HA . 50543 1 124 . 1 . 1 15 15 ASN HB2 H 1 2.43 0.01 . 2 . . . . . 15 N HB2 . 50543 1 125 . 1 . 1 15 15 ASN HB3 H 1 2.99 0.01 . 2 . . . . . 15 N HB3 . 50543 1 126 . 1 . 1 15 15 ASN HD21 H 1 7.32 0.01 . 2 . . . . . 15 N HD21 . 50543 1 127 . 1 . 1 15 15 ASN HD22 H 1 7.12 0.01 . 2 . . . . . 15 N HD22 . 50543 1 128 . 1 . 1 15 15 ASN CA C 13 51.50 0.1 . 1 . . . . . 15 N CA . 50543 1 129 . 1 . 1 15 15 ASN CB C 13 38.60 0.1 . 1 . . . . . 15 N CB . 50543 1 130 . 1 . 1 15 15 ASN N N 15 124.70 0.1 . 1 . . . . . 15 N N . 50543 1 131 . 1 . 1 15 15 ASN ND2 N 15 110.80 0.1 . 1 . . . . . 15 N ND2 . 50543 1 132 . 1 . 1 16 16 ASN HA H 1 4.34 0.01 . 1 . . . . . 16 N HA . 50543 1 133 . 1 . 1 16 16 ASN HB2 H 1 2.55 0.01 . 2 . . . . . 16 N HB2 . 50543 1 134 . 1 . 1 16 16 ASN HB3 H 1 2.29 0.01 . 2 . . . . . 16 N HB3 . 50543 1 135 . 1 . 1 16 16 ASN HD21 H 1 7.35 0.01 . 2 . . . . . 16 N HD21 . 50543 1 136 . 1 . 1 16 16 ASN HD22 H 1 6.65 0.01 . 2 . . . . . 16 N HD22 . 50543 1 137 . 1 . 1 16 16 ASN CA C 13 54.50 0.1 . 1 . . . . . 16 N CA . 50543 1 138 . 1 . 1 16 16 ASN CB C 13 38.20 0.1 . 1 . . . . . 16 N CB . 50543 1 139 . 1 . 1 16 16 ASN ND2 N 15 112.10 0.1 . 1 . . . . . 16 N ND2 . 50543 1 140 . 1 . 1 17 17 TYR H H 1 7.96 0.01 . 1 . . . . . 17 Y HN . 50543 1 141 . 1 . 1 17 17 TYR HA H 1 4.45 0.01 . 1 . . . . . 17 Y HA . 50543 1 142 . 1 . 1 17 17 TYR HB2 H 1 3.21 0.01 . 2 . . . . . 17 Y HB2 . 50543 1 143 . 1 . 1 17 17 TYR HB3 H 1 2.94 0.01 . 2 . . . . . 17 Y HB3 . 50543 1 144 . 1 . 1 17 17 TYR HD1 H 1 7.88 0.01 . 3 . . . . . 17 Y HD1 . 50543 1 145 . 1 . 1 17 17 TYR HD2 H 1 7.88 0.01 . 3 . . . . . 17 Y HD2 . 50543 1 146 . 1 . 1 17 17 TYR HE1 H 1 7.16 0.01 . 3 . . . . . 17 Y HE1 . 50543 1 147 . 1 . 1 17 17 TYR HE2 H 1 7.16 0.01 . 3 . . . . . 17 Y HE2 . 50543 1 148 . 1 . 1 17 17 TYR CA C 13 58.30 0.1 . 1 . . . . . 17 Y CA . 50543 1 149 . 1 . 1 17 17 TYR CB C 13 38.10 0.1 . 1 . . . . . 17 Y CB . 50543 1 150 . 1 . 1 17 17 TYR N N 15 116.00 0.1 . 1 . . . . . 17 Y N . 50543 1 151 . 1 . 1 18 18 ASP H H 1 7.13 0.01 . 1 . . . . . 18 D HN . 50543 1 152 . 1 . 1 18 18 ASP HA H 1 4.85 0.01 . 1 . . . . . 18 D HA . 50543 1 153 . 1 . 1 18 18 ASP HB2 H 1 2.78 0.01 . 2 . . . . . 18 D HB2 . 50543 1 154 . 1 . 1 18 18 ASP HB3 H 1 2.63 0.01 . 2 . . . . . 18 D HB3 . 50543 1 155 . 1 . 1 18 18 ASP CA C 13 52.10 0.1 . 1 . . . . . 18 D CA . 50543 1 156 . 1 . 1 18 18 ASP CB C 13 41.60 0.1 . 1 . . . . . 18 D CB . 50543 1 157 . 1 . 1 18 18 ASP N N 15 117.60 0.1 . 1 . . . . . 18 D N . 50543 1 158 . 1 . 1 19 19 LEU H H 1 9.00 0.01 . 1 . . . . . 19 L HN . 50543 1 159 . 1 . 1 19 19 LEU HA H 1 4.35 0.01 . 1 . . . . . 19 L HA . 50543 1 160 . 1 . 1 19 19 LEU HB2 H 1 1.78 0.01 . 2 . . . . . 19 L HB2 . 50543 1 161 . 1 . 1 19 19 LEU N N 15 126.10 0.1 . 1 . . . . . 19 L N . 50543 1 162 . 1 . 1 20 20 THR H H 1 8.49 0.01 . 1 . . . . . 20 T HN . 50543 1 163 . 1 . 1 20 20 THR HA H 1 4.79 0.01 . 1 . . . . . 20 T HA . 50543 1 164 . 1 . 1 20 20 THR HG21 H 1 1.32 0.01 . 1 . . . . . 20 T HG21 . 50543 1 165 . 1 . 1 20 20 THR HG22 H 1 1.32 0.01 . 1 . . . . . 20 T HG22 . 50543 1 166 . 1 . 1 20 20 THR HG23 H 1 1.32 0.01 . 1 . . . . . 20 T HG23 . 50543 1 167 . 1 . 1 20 20 THR CA C 13 61.90 0.1 . 1 . . . . . 20 T CA . 50543 1 168 . 1 . 1 20 20 THR CB C 13 69.40 0.1 . 1 . . . . . 20 T CB . 50543 1 169 . 1 . 1 20 20 THR N N 15 108.20 0.1 . 1 . . . . . 20 T N . 50543 1 170 . 1 . 1 21 21 SER H H 1 7.85 0.01 . 1 . . . . . 21 S HN . 50543 1 171 . 1 . 1 21 21 SER HA H 1 4.99 0.01 . 1 . . . . . 21 S HA . 50543 1 172 . 1 . 1 21 21 SER HB2 H 1 4.29 0.01 . 2 . . . . . 21 S HB2 . 50543 1 173 . 1 . 1 21 21 SER HB3 H 1 4.24 0.01 . 2 . . . . . 21 S HB3 . 50543 1 174 . 1 . 1 21 21 SER CA C 13 59.10 0.1 . 1 . . . . . 21 S CA . 50543 1 175 . 1 . 1 21 21 SER CB C 13 65.30 0.1 . 1 . . . . . 21 S CB . 50543 1 176 . 1 . 1 21 21 SER N N 15 118.20 0.1 . 1 . . . . . 21 S N . 50543 1 177 . 1 . 1 22 22 LEU H H 1 9.33 0.01 . 1 . . . . . 22 L HN . 50543 1 178 . 1 . 1 22 22 LEU HA H 1 4.26 0.01 . 1 . . . . . 22 L HA . 50543 1 179 . 1 . 1 22 22 LEU HB2 H 1 1.64 0.01 . 2 . . . . . 22 L HB2 . 50543 1 180 . 1 . 1 22 22 LEU HB3 H 1 1.26 0.01 . 2 . . . . . 22 L HB3 . 50543 1 181 . 1 . 1 22 22 LEU HD11 H 1 0.65 0.01 . 2 . . . . . 22 L HD11 . 50543 1 182 . 1 . 1 22 22 LEU HD12 H 1 0.65 0.01 . 2 . . . . . 22 L HD12 . 50543 1 183 . 1 . 1 22 22 LEU HD13 H 1 0.65 0.01 . 2 . . . . . 22 L HD13 . 50543 1 184 . 1 . 1 22 22 LEU HD21 H 1 1.00 0.01 . 2 . . . . . 22 L HD21 . 50543 1 185 . 1 . 1 22 22 LEU HD22 H 1 1.00 0.01 . 2 . . . . . 22 L HD22 . 50543 1 186 . 1 . 1 22 22 LEU HD23 H 1 1.00 0.01 . 2 . . . . . 22 L HD23 . 50543 1 187 . 1 . 1 22 22 LEU N N 15 126.50 0.1 . 1 . . . . . 22 L N . 50543 1 188 . 1 . 1 23 23 ASN H H 1 8.46 0.01 . 1 . . . . . 23 N HN . 50543 1 189 . 1 . 1 23 23 ASN HA H 1 5.02 0.01 . 1 . . . . . 23 N HA . 50543 1 190 . 1 . 1 23 23 ASN HB2 H 1 2.72 0.01 . 1 . . . . . 23 N HB2 . 50543 1 191 . 1 . 1 23 23 ASN HB3 H 1 2.72 0.01 . 1 . . . . . 23 N HB3 . 50543 1 192 . 1 . 1 23 23 ASN HD21 H 1 7.56 0.01 . 2 . . . . . 23 N HD21 . 50543 1 193 . 1 . 1 23 23 ASN HD22 H 1 6.91 0.01 . 2 . . . . . 23 N HD22 . 50543 1 194 . 1 . 1 23 23 ASN CA C 13 53.30 0.1 . 1 . . . . . 23 N CA . 50543 1 195 . 1 . 1 23 23 ASN CB C 13 38.60 0.1 . 1 . . . . . 23 N CB . 50543 1 196 . 1 . 1 23 23 ASN N N 15 124.10 0.1 . 1 . . . . . 23 N N . 50543 1 197 . 1 . 1 23 23 ASN ND2 N 15 112.40 0.1 . 1 . . . . . 23 N ND2 . 50543 1 198 . 1 . 1 24 24 VAL H H 1 9.29 0.01 . 1 . . . . . 24 V HN . 50543 1 199 . 1 . 1 24 24 VAL HA H 1 4.10 0.01 . 1 . . . . . 24 V HA . 50543 1 200 . 1 . 1 24 24 VAL HB H 1 2.15 0.01 . 1 . . . . . 24 V HB . 50543 1 201 . 1 . 1 24 24 VAL HG11 H 1 0.85 0.01 . 1 . . . . . 24 V HG11 . 50543 1 202 . 1 . 1 24 24 VAL HG12 H 1 0.85 0.01 . 1 . . . . . 24 V HG12 . 50543 1 203 . 1 . 1 24 24 VAL HG13 H 1 0.85 0.01 . 1 . . . . . 24 V HG13 . 50543 1 204 . 1 . 1 24 24 VAL HG21 H 1 0.85 0.01 . 1 . . . . . 24 V HG21 . 50543 1 205 . 1 . 1 24 24 VAL HG22 H 1 0.85 0.01 . 1 . . . . . 24 V HG22 . 50543 1 206 . 1 . 1 24 24 VAL HG23 H 1 0.85 0.01 . 1 . . . . . 24 V HG23 . 50543 1 207 . 1 . 1 24 24 VAL CA C 13 61.90 0.1 . 1 . . . . . 24 V CA . 50543 1 208 . 1 . 1 24 24 VAL CB C 13 35.40 0.1 . 1 . . . . . 24 V CB . 50543 1 209 . 1 . 1 24 24 VAL N N 15 126.90 0.1 . 1 . . . . . 24 V N . 50543 1 210 . 1 . 1 25 25 LYS H H 1 9.26 0.01 . 1 . . . . . 25 K HN . 50543 1 211 . 1 . 1 25 25 LYS HA H 1 4.88 0.01 . 1 . . . . . 25 K HA . 50543 1 212 . 1 . 1 25 25 LYS HB2 H 1 1.70 0.01 . 4 . . . . . 25 K HB2 . 50543 1 213 . 1 . 1 25 25 LYS HB3 H 1 1.70 0.01 . 4 . . . . . 25 K HB3 . 50543 1 214 . 1 . 1 25 25 LYS HG2 H 1 1.42 0.01 . 1 . . . . . 25 K HG2 . 50543 1 215 . 1 . 1 25 25 LYS HG3 H 1 1.42 0.01 . 1 . . . . . 25 K HG3 . 50543 1 216 . 1 . 1 25 25 LYS HE2 H 1 2.99 0.01 . 1 . . . . . 25 K HE2 . 50543 1 217 . 1 . 1 25 25 LYS HE3 H 1 2.99 0.01 . 1 . . . . . 25 K HE3 . 50543 1 218 . 1 . 1 25 25 LYS N N 15 130.30 0.1 . 1 . . . . . 25 K N . 50543 1 219 . 1 . 1 26 26 ALA H H 1 9.00 0.01 . 1 . . . . . 26 A HN . 50543 1 220 . 1 . 1 26 26 ALA HA H 1 3.30 0.01 . 1 . . . . . 26 A HA . 50543 1 221 . 1 . 1 26 26 ALA HB1 H 1 1.15 0.01 . 1 . . . . . 26 A HB1 . 50543 1 222 . 1 . 1 26 26 ALA HB2 H 1 1.15 0.01 . 1 . . . . . 26 A HB2 . 50543 1 223 . 1 . 1 26 26 ALA HB3 H 1 1.15 0.01 . 1 . . . . . 26 A HB3 . 50543 1 224 . 1 . 1 26 26 ALA CA C 13 54.00 0.1 . 1 . . . . . 26 A CA . 50543 1 225 . 1 . 1 26 26 ALA CB C 13 17.80 0.1 . 1 . . . . . 26 A CB . 50543 1 226 . 1 . 1 26 26 ALA N N 15 124.20 0.1 . 1 . . . . . 26 A N . 50543 1 227 . 1 . 1 27 27 GLY H H 1 8.84 0.01 . 1 . . . . . 27 G HN . 50543 1 228 . 1 . 1 27 27 GLY HA2 H 1 4.46 0.01 . 2 . . . . . 27 G HA1 . 50543 1 229 . 1 . 1 27 27 GLY HA3 H 1 3.45 0.01 . 2 . . . . . 27 G HA2 . 50543 1 230 . 1 . 1 27 27 GLY CA C 13 44.90 0.1 . 1 . . . . . 27 G CA . 50543 1 231 . 1 . 1 27 27 GLY N N 15 112.20 0.1 . 1 . . . . . 27 G N . 50543 1 232 . 1 . 1 28 28 ASP H H 1 8.57 0.01 . 1 . . . . . 28 D HN . 50543 1 233 . 1 . 1 28 28 ASP HA H 1 4.46 0.01 . 1 . . . . . 28 D HA . 50543 1 234 . 1 . 1 28 28 ASP HB2 H 1 2.70 0.01 . 2 . . . . . 28 D HB2 . 50543 1 235 . 1 . 1 28 28 ASP HB3 H 1 2.27 0.01 . 2 . . . . . 28 D HB3 . 50543 1 236 . 1 . 1 28 28 ASP CA C 13 55.80 0.1 . 1 . . . . . 28 D CA . 50543 1 237 . 1 . 1 28 28 ASP CB C 13 41.60 0.1 . 1 . . . . . 28 D CB . 50543 1 238 . 1 . 1 28 28 ASP N N 15 122.10 0.1 . 1 . . . . . 28 D N . 50543 1 239 . 1 . 1 29 29 ILE H H 1 8.43 0.01 . 1 . . . . . 29 I HN . 50543 1 240 . 1 . 1 29 29 ILE HA H 1 4.58 0.01 . 1 . . . . . 29 I HA . 50543 1 241 . 1 . 1 29 29 ILE HB H 1 1.92 0.01 . 1 . . . . . 29 I HB . 50543 1 242 . 1 . 1 29 29 ILE HG12 H 1 1.75 0.01 . 2 . . . . . 29 I HG12 . 50543 1 243 . 1 . 1 29 29 ILE HG13 H 1 1.34 0.01 . 2 . . . . . 29 I HG13 . 50543 1 244 . 1 . 1 29 29 ILE HG21 H 1 0.75 0.01 . 1 . . . . . 29 I HG21 . 50543 1 245 . 1 . 1 29 29 ILE HG22 H 1 0.75 0.01 . 1 . . . . . 29 I HG22 . 50543 1 246 . 1 . 1 29 29 ILE HG23 H 1 0.75 0.01 . 1 . . . . . 29 I HG23 . 50543 1 247 . 1 . 1 29 29 ILE HD11 H 1 0.80 0.01 . 1 . . . . . 29 I HD11 . 50543 1 248 . 1 . 1 29 29 ILE HD12 H 1 0.80 0.01 . 1 . . . . . 29 I HD12 . 50543 1 249 . 1 . 1 29 29 ILE HD13 H 1 0.80 0.01 . 1 . . . . . 29 I HD13 . 50543 1 250 . 1 . 1 29 29 ILE N N 15 120.40 0.1 . 1 . . . . . 29 I N . 50543 1 251 . 1 . 1 30 30 ILE H H 1 9.29 0.01 . 1 . . . . . 30 I HN . 50543 1 252 . 1 . 1 30 30 ILE HA H 1 4.32 0.01 . 1 . . . . . 30 I HA . 50543 1 253 . 1 . 1 30 30 ILE HG12 H 1 1.37 0.01 . 2 . . . . . 30 I HG12 . 50543 1 254 . 1 . 1 30 30 ILE HG13 H 1 1.45 0.01 . 2 . . . . . 30 I HG13 . 50543 1 255 . 1 . 1 30 30 ILE HG21 H 1 0.29 0.01 . 1 . . . . . 30 I HG21 . 50543 1 256 . 1 . 1 30 30 ILE HG22 H 1 0.29 0.01 . 1 . . . . . 30 I HG22 . 50543 1 257 . 1 . 1 30 30 ILE HG23 H 1 0.29 0.01 . 1 . . . . . 30 I HG23 . 50543 1 258 . 1 . 1 30 30 ILE HD11 H 1 -0.08 0.01 . 1 . . . . . 30 I HD11 . 50543 1 259 . 1 . 1 30 30 ILE HD12 H 1 -0.08 0.01 . 1 . . . . . 30 I HD12 . 50543 1 260 . 1 . 1 30 30 ILE HD13 H 1 -0.08 0.01 . 1 . . . . . 30 I HD13 . 50543 1 261 . 1 . 1 30 30 ILE N N 15 128.44 0.1 . 1 . . . . . 30 I N . 50543 1 262 . 1 . 1 31 31 THR H H 1 9.13 0.01 . 1 . . . . . 31 T HN . 50543 1 263 . 1 . 1 31 31 THR HA H 1 4.60 0.01 . 1 . . . . . 31 T HA . 50543 1 264 . 1 . 1 31 31 THR HB H 1 4.15 0.01 . 1 . . . . . 31 T HB . 50543 1 265 . 1 . 1 31 31 THR HG21 H 1 1.13 0.01 . 1 . . . . . 31 T HG21 . 50543 1 266 . 1 . 1 31 31 THR HG22 H 1 1.13 0.01 . 1 . . . . . 31 T HG22 . 50543 1 267 . 1 . 1 31 31 THR HG23 H 1 1.13 0.01 . 1 . . . . . 31 T HG23 . 50543 1 268 . 1 . 1 31 31 THR CA C 13 63.50 0.1 . 1 . . . . . 31 T CA . 50543 1 269 . 1 . 1 31 31 THR CB C 13 69.00 0.1 . 1 . . . . . 31 T CB . 50543 1 270 . 1 . 1 31 31 THR N N 15 124.10 0.1 . 1 . . . . . 31 T N . 50543 1 271 . 1 . 1 32 32 VAL H H 1 9.31 0.01 . 1 . . . . . 32 V HN . 50543 1 272 . 1 . 1 32 32 VAL HA H 1 4.00 0.01 . 1 . . . . . 32 V HA . 50543 1 273 . 1 . 1 32 32 VAL HB H 1 2.10 0.01 . 1 . . . . . 32 V HB . 50543 1 274 . 1 . 1 32 32 VAL HG11 H 1 1.22 0.01 . 2 . . . . . 32 V HG11 . 50543 1 275 . 1 . 1 32 32 VAL HG12 H 1 1.22 0.01 . 2 . . . . . 32 V HG12 . 50543 1 276 . 1 . 1 32 32 VAL HG13 H 1 1.22 0.01 . 2 . . . . . 32 V HG13 . 50543 1 277 . 1 . 1 32 32 VAL HG21 H 1 0.65 0.01 . 2 . . . . . 32 V HG21 . 50543 1 278 . 1 . 1 32 32 VAL HG22 H 1 0.65 0.01 . 2 . . . . . 32 V HG22 . 50543 1 279 . 1 . 1 32 32 VAL HG23 H 1 0.65 0.01 . 2 . . . . . 32 V HG23 . 50543 1 280 . 1 . 1 32 32 VAL CA C 13 64.60 0.1 . 1 . . . . . 32 V CA . 50543 1 281 . 1 . 1 32 32 VAL CB C 13 31.30 0.1 . 1 . . . . . 32 V CB . 50543 1 282 . 1 . 1 32 32 VAL N N 15 129.40 0.1 . 1 . . . . . 32 V N . 50543 1 283 . 1 . 1 33 33 LEU H H 1 9.04 0.01 . 1 . . . . . 33 L HN . 50543 1 284 . 1 . 1 33 33 LEU HA H 1 4.41 0.01 . 1 . . . . . 33 L HA . 50543 1 285 . 1 . 1 33 33 LEU HB2 H 1 1.60 0.01 . 1 . . . . . 33 L HB2 . 50543 1 286 . 1 . 1 33 33 LEU HB3 H 1 1.60 0.01 . 1 . . . . . 33 L HB3 . 50543 1 287 . 1 . 1 33 33 LEU HG H 1 1.22 0.01 . 1 . . . . . 33 L HG . 50543 1 288 . 1 . 1 33 33 LEU HD11 H 1 0.81 0.01 . 2 . . . . . 33 L HD11 . 50543 1 289 . 1 . 1 33 33 LEU HD12 H 1 0.81 0.01 . 2 . . . . . 33 L HD12 . 50543 1 290 . 1 . 1 33 33 LEU HD13 H 1 0.81 0.01 . 2 . . . . . 33 L HD13 . 50543 1 291 . 1 . 1 33 33 LEU HD21 H 1 -0.05 0.01 . 2 . . . . . 33 L HD21 . 50543 1 292 . 1 . 1 33 33 LEU HD22 H 1 -0.05 0.01 . 2 . . . . . 33 L HD22 . 50543 1 293 . 1 . 1 33 33 LEU HD23 H 1 -0.05 0.01 . 2 . . . . . 33 L HD23 . 50543 1 294 . 1 . 1 33 33 LEU N N 15 128.00 0.1 . 1 . . . . . 33 L N . 50543 1 295 . 1 . 1 34 34 GLU H H 1 7.64 0.01 . 1 . . . . . 34 E HN . 50543 1 296 . 1 . 1 34 34 GLU HA H 1 4.37 0.01 . 1 . . . . . 34 E HA . 50543 1 297 . 1 . 1 34 34 GLU HB2 H 1 1.75 0.01 . 2 . . . . . 34 E HB2 . 50543 1 298 . 1 . 1 34 34 GLU HB3 H 1 1.84 0.01 . 2 . . . . . 34 E HB3 . 50543 1 299 . 1 . 1 34 34 GLU HG2 H 1 2.25 0.01 . 1 . . . . . 34 E HG2 . 50543 1 300 . 1 . 1 34 34 GLU HG3 H 1 2.25 0.01 . 1 . . . . . 34 E HG3 . 50543 1 301 . 1 . 1 34 34 GLU CA C 13 55.30 0.1 . 1 . . . . . 34 E CA . 50543 1 302 . 1 . 1 34 34 GLU CB C 13 34.50 0.1 . 1 . . . . . 34 E CB . 50543 1 303 . 1 . 1 34 34 GLU N N 15 114.30 0.1 . 1 . . . . . 34 E N . 50543 1 304 . 1 . 1 35 35 GLN H H 1 8.39 0.01 . 1 . . . . . 35 Q HN . 50543 1 305 . 1 . 1 35 35 GLN HA H 1 3.05 0.01 . 1 . . . . . 35 Q HA . 50543 1 306 . 1 . 1 35 35 GLN HB2 H 1 1.22 0.01 . 1 . . . . . 35 Q HB2 . 50543 1 307 . 1 . 1 35 35 GLN HB3 H 1 1.22 0.01 . 1 . . . . . 35 Q HB3 . 50543 1 308 . 1 . 1 35 35 GLN HG2 H 1 2.02 0.01 . 1 . . . . . 35 Q HG2 . 50543 1 309 . 1 . 1 35 35 GLN HG3 H 1 2.02 0.01 . 1 . . . . . 35 Q HG3 . 50543 1 310 . 1 . 1 35 35 GLN HE21 H 1 6.65 0.01 . 2 . . . . . 35 Q HE21 . 50543 1 311 . 1 . 1 35 35 GLN HE22 H 1 6.27 0.01 . 2 . . . . . 35 Q HE22 . 50543 1 312 . 1 . 1 35 35 GLN CA C 13 53.70 0.1 . 1 . . . . . 35 Q CA . 50543 1 313 . 1 . 1 35 35 GLN CB C 13 29.60 0.1 . 1 . . . . . 35 Q CB . 50543 1 314 . 1 . 1 35 35 GLN N N 15 122.50 0.1 . 1 . . . . . 35 Q N . 50543 1 315 . 1 . 1 35 35 GLN NE2 N 15 111.50 0.1 . 1 . . . . . 35 Q NE2 . 50543 1 316 . 1 . 1 36 36 HIS H H 1 6.95 0.01 . 1 . . . . . 36 H HN . 50543 1 317 . 1 . 1 36 36 HIS HA H 1 4.88 0.01 . 1 . . . . . 36 H HA . 50543 1 318 . 1 . 1 36 36 HIS HB2 H 1 3.31 0.01 . 2 . . . . . 36 H HB2 . 50543 1 319 . 1 . 1 36 36 HIS HB3 H 1 3.28 0.01 . 2 . . . . . 36 H HB3 . 50543 1 320 . 1 . 1 36 36 HIS CA C 13 55.10 0.1 . 1 . . . . . 36 H CA . 50543 1 321 . 1 . 1 36 36 HIS CB C 13 32.60 0.1 . 1 . . . . . 36 H CB . 50543 1 322 . 1 . 1 36 36 HIS N N 15 121.20 0.1 . 1 . . . . . 36 H N . 50543 1 323 . 1 . 1 37 37 PRO HA H 1 4.54 0.01 . 1 . . . . . 37 P HA . 50543 1 324 . 1 . 1 37 37 PRO HB2 H 1 2.09 0.01 . 1 . . . . . 37 P HB2 . 50543 1 325 . 1 . 1 37 37 PRO HB3 H 1 2.09 0.01 . 1 . . . . . 37 P HB3 . 50543 1 326 . 1 . 1 37 37 PRO CA C 13 64.80 0.1 . 1 . . . . . 37 P CA . 50543 1 327 . 1 . 1 37 37 PRO CB C 13 32.00 0.1 . 1 . . . . . 37 P CB . 50543 1 328 . 1 . 1 38 38 ASP H H 1 8.58 0.01 . 1 . . . . . 38 D HN . 50543 1 329 . 1 . 1 38 38 ASP HA H 1 4.52 0.01 . 1 . . . . . 38 D HA . 50543 1 330 . 1 . 1 38 38 ASP HB2 H 1 2.96 0.01 . 2 . . . . . 38 D HB2 . 50543 1 331 . 1 . 1 38 38 ASP HB3 H 1 2.68 0.01 . 2 . . . . . 38 D HB3 . 50543 1 332 . 1 . 1 38 38 ASP CA C 13 54.00 0.1 . 1 . . . . . 38 D CA . 50543 1 333 . 1 . 1 38 38 ASP CB C 13 39.80 0.1 . 1 . . . . . 38 D CB . 50543 1 334 . 1 . 1 38 38 ASP N N 15 117.70 0.1 . 1 . . . . . 38 D N . 50543 1 335 . 1 . 1 39 39 GLY H H 1 8.25 0.01 . 1 . . . . . 39 G HN . 50543 1 336 . 1 . 1 39 39 GLY HA2 H 1 4.17 0.01 . 2 . . . . . 39 G HA1 . 50543 1 337 . 1 . 1 39 39 GLY HA3 H 1 3.63 0.01 . 2 . . . . . 39 G HA2 . 50543 1 338 . 1 . 1 39 39 GLY CA C 13 45.40 0.1 . 1 . . . . . 39 G CA . 50543 1 339 . 1 . 1 39 39 GLY N N 15 107.00 0.1 . 1 . . . . . 39 G N . 50543 1 340 . 1 . 1 40 40 ARG H H 1 8.23 0.01 . 1 . . . . . 40 R HN . 50543 1 341 . 1 . 1 40 40 ARG HA H 1 4.53 0.01 . 1 . . . . . 40 R HA . 50543 1 342 . 1 . 1 40 40 ARG HB2 H 1 1.42 0.01 . 1 . . . . . 40 R HB2 . 50543 1 343 . 1 . 1 40 40 ARG HB3 H 1 1.42 0.01 . 1 . . . . . 40 R HB3 . 50543 1 344 . 1 . 1 40 40 ARG HG2 H 1 1.92 0.01 . 2 . . . . . 40 R HG2 . 50543 1 345 . 1 . 1 40 40 ARG HG3 H 1 1.80 0.01 . 2 . . . . . 40 R HG3 . 50543 1 346 . 1 . 1 40 40 ARG HD2 H 1 2.90 0.01 . 1 . . . . . 40 R HD2 . 50543 1 347 . 1 . 1 40 40 ARG HD3 H 1 2.90 0.01 . 1 . . . . . 40 R HD3 . 50543 1 348 . 1 . 1 40 40 ARG CA C 13 55.50 0.1 . 1 . . . . . 40 R CA . 50543 1 349 . 1 . 1 40 40 ARG CB C 13 29.10 0.1 . 1 . . . . . 40 R CB . 50543 1 350 . 1 . 1 40 40 ARG N N 15 123.50 0.1 . 1 . . . . . 40 R N . 50543 1 351 . 1 . 1 41 41 TRP H H 1 8.37 0.01 . 1 . . . . . 41 W HN . 50543 1 352 . 1 . 1 41 41 TRP HA H 1 5.19 0.01 . 1 . . . . . 41 W HA . 50543 1 353 . 1 . 1 41 41 TRP HB2 H 1 2.95 0.01 . 2 . . . . . 41 W HB2 . 50543 1 354 . 1 . 1 41 41 TRP HB3 H 1 2.00 0.01 . 2 . . . . . 41 W HB3 . 50543 1 355 . 1 . 1 41 41 TRP HD1 H 1 7.00 0.01 . 4 . . . . . 41 W HD1 . 50543 1 356 . 1 . 1 41 41 TRP HE1 H 1 10.08 0.01 . 1 . . . . . 41 W HE1 . 50543 1 357 . 1 . 1 41 41 TRP HE3 H 1 7.16 0.01 . 4 . . . . . 41 W HE3 . 50543 1 358 . 1 . 1 41 41 TRP HZ2 H 1 7.23 0.01 . 4 . . . . . 41 W HZ2 . 50543 1 359 . 1 . 1 41 41 TRP HZ3 H 1 6.86 0.01 . 4 . . . . . 41 W HZ3 . 50543 1 360 . 1 . 1 41 41 TRP HH2 H 1 7.41 0.01 . 4 . . . . . 41 W HH2 . 50543 1 361 . 1 . 1 41 41 TRP CA C 13 54.40 0.1 . 1 . . . . . 41 W CA . 50543 1 362 . 1 . 1 41 41 TRP CB C 13 31.80 0.1 . 1 . . . . . 41 W CB . 50543 1 363 . 1 . 1 41 41 TRP N N 15 126.80 0.1 . 1 . . . . . 41 W N . 50543 1 364 . 1 . 1 41 41 TRP NE1 N 15 127.50 0.1 . 1 . . . . . 41 W NE1 . 50543 1 365 . 1 . 1 42 42 LYS H H 1 8.83 0.01 . 1 . . . . . 42 K HN . 50543 1 366 . 1 . 1 42 42 LYS HA H 1 4.75 0.01 . 1 . . . . . 42 K HA . 50543 1 367 . 1 . 1 42 42 LYS HB2 H 1 1.52 0.01 . 4 . . . . . 42 K HB2 . 50543 1 368 . 1 . 1 42 42 LYS HB3 H 1 1.52 0.01 . 4 . . . . . 42 K HB3 . 50543 1 369 . 1 . 1 42 42 LYS N N 15 120.50 0.1 . 1 . . . . . 42 K N . 50543 1 370 . 1 . 1 43 43 GLY H H 1 9.68 0.01 . 1 . . . . . 43 G HN . 50543 1 371 . 1 . 1 43 43 GLY HA2 H 1 5.35 0.01 . 2 . . . . . 43 G HA1 . 50543 1 372 . 1 . 1 43 43 GLY HA3 H 1 3.67 0.01 . 2 . . . . . 43 G HA2 . 50543 1 373 . 1 . 1 43 43 GLY CA C 13 45.40 0.1 . 1 . . . . . 43 G CA . 50543 1 374 . 1 . 1 43 43 GLY N N 15 114.20 0.1 . 1 . . . . . 43 G N . 50543 1 375 . 1 . 1 44 44 CYS H H 1 8.96 0.01 . 1 . . . . . 44 C HN . 50543 1 376 . 1 . 1 44 44 CYS HA H 1 5.81 0.01 . 1 . . . . . 44 C HA . 50543 1 377 . 1 . 1 44 44 CYS HB2 H 1 2.74 0.01 . 1 . . . . . 44 C HB2 . 50543 1 378 . 1 . 1 44 44 CYS HB3 H 1 2.74 0.01 . 1 . . . . . 44 C HB3 . 50543 1 379 . 1 . 1 44 44 CYS CA C 13 55.20 0.1 . 1 . . . . . 44 C CA . 50543 1 380 . 1 . 1 44 44 CYS CB C 13 30.70 0.1 . 1 . . . . . 44 C CB . 50543 1 381 . 1 . 1 44 44 CYS N N 15 116.80 0.1 . 1 . . . . . 44 C N . 50543 1 382 . 1 . 1 45 45 ILE H H 1 9.23 0.01 . 1 . . . . . 45 I HN . 50543 1 383 . 1 . 1 45 45 ILE HA H 1 4.47 0.01 . 1 . . . . . 45 I HA . 50543 1 384 . 1 . 1 45 45 ILE HG21 H 1 0.88 0.01 . 1 . . . . . 45 I HG21 . 50543 1 385 . 1 . 1 45 45 ILE HG22 H 1 0.88 0.01 . 1 . . . . . 45 I HG22 . 50543 1 386 . 1 . 1 45 45 ILE HG23 H 1 0.88 0.01 . 1 . . . . . 45 I HG23 . 50543 1 387 . 1 . 1 45 45 ILE HD11 H 1 0.89 0.01 . 1 . . . . . 45 I HD11 . 50543 1 388 . 1 . 1 45 45 ILE HD12 H 1 0.89 0.01 . 1 . . . . . 45 I HD12 . 50543 1 389 . 1 . 1 45 45 ILE HD13 H 1 0.89 0.01 . 1 . . . . . 45 I HD13 . 50543 1 390 . 1 . 1 45 45 ILE N N 15 121.90 0.1 . 1 . . . . . 45 I N . 50543 1 391 . 1 . 1 46 46 HIS H H 1 9.13 0.01 . 1 . . . . . 46 H HN . 50543 1 392 . 1 . 1 46 46 HIS HA H 1 5.00 0.01 . 1 . . . . . 46 H HA . 50543 1 393 . 1 . 1 46 46 HIS HB2 H 1 3.08 0.01 . 1 . . . . . 46 H HB2 . 50543 1 394 . 1 . 1 46 46 HIS HB3 H 1 3.08 0.01 . 1 . . . . . 46 H HB3 . 50543 1 395 . 1 . 1 46 46 HIS CA C 13 55.40 0.1 . 1 . . . . . 46 H CA . 50543 1 396 . 1 . 1 46 46 HIS CB C 13 29.70 0.1 . 1 . . . . . 46 H CB . 50543 1 397 . 1 . 1 46 46 HIS N N 15 127.30 0.1 . 1 . . . . . 46 H N . 50543 1 398 . 1 . 1 47 47 ASP H H 1 8.34 0.01 . 1 . . . . . 47 D HN . 50543 1 399 . 1 . 1 47 47 ASP HA H 1 4.69 0.01 . 1 . . . . . 47 D HA . 50543 1 400 . 1 . 1 47 47 ASP HB2 H 1 3.06 0.01 . 2 . . . . . 47 D HB2 . 50543 1 401 . 1 . 1 47 47 ASP HB3 H 1 2.42 0.01 . 2 . . . . . 47 D HB3 . 50543 1 402 . 1 . 1 47 47 ASP CA C 13 53.00 0.1 . 1 . . . . . 47 D CA . 50543 1 403 . 1 . 1 47 47 ASP CB C 13 42.50 0.1 . 1 . . . . . 47 D CB . 50543 1 404 . 1 . 1 47 47 ASP N N 15 127.80 0.1 . 1 . . . . . 47 D N . 50543 1 405 . 1 . 1 48 48 ASN H H 1 8.94 0.01 . 1 . . . . . 48 N HN . 50543 1 406 . 1 . 1 48 48 ASN HA H 1 4.40 0.01 . 1 . . . . . 48 N HA . 50543 1 407 . 1 . 1 48 48 ASN HB2 H 1 2.86 0.01 . 1 . . . . . 48 N HB2 . 50543 1 408 . 1 . 1 48 48 ASN HB3 H 1 2.86 0.01 . 1 . . . . . 48 N HB3 . 50543 1 409 . 1 . 1 48 48 ASN HD21 H 1 7.70 0.01 . 2 . . . . . 48 N HD21 . 50543 1 410 . 1 . 1 48 48 ASN HD22 H 1 7.03 0.01 . 2 . . . . . 48 N HD22 . 50543 1 411 . 1 . 1 48 48 ASN CA C 13 55.30 0.1 . 1 . . . . . 48 N CA . 50543 1 412 . 1 . 1 48 48 ASN CB C 13 38.60 0.1 . 1 . . . . . 48 N CB . 50543 1 413 . 1 . 1 48 48 ASN N N 15 123.80 0.1 . 1 . . . . . 48 N N . 50543 1 414 . 1 . 1 48 48 ASN ND2 N 15 112.60 0.1 . 1 . . . . . 48 N ND2 . 50543 1 415 . 1 . 1 49 49 ARG H H 1 8.66 0.01 . 1 . . . . . 49 R HN . 50543 1 416 . 1 . 1 49 49 ARG HA H 1 4.25 0.01 . 1 . . . . . 49 R HA . 50543 1 417 . 1 . 1 49 49 ARG HB2 H 1 1.99 0.01 . 1 . . . . . 49 R HB2 . 50543 1 418 . 1 . 1 49 49 ARG HB3 H 1 1.99 0.01 . 1 . . . . . 49 R HB3 . 50543 1 419 . 1 . 1 49 49 ARG HG2 H 1 1.66 0.01 . 1 . . . . . 49 R HG2 . 50543 1 420 . 1 . 1 49 49 ARG HG3 H 1 1.66 0.01 . 1 . . . . . 49 R HG3 . 50543 1 421 . 1 . 1 49 49 ARG HD2 H 1 3.25 0.01 . 1 . . . . . 49 R HD2 . 50543 1 422 . 1 . 1 49 49 ARG HD3 H 1 3.25 0.01 . 1 . . . . . 49 R HD3 . 50543 1 423 . 1 . 1 49 49 ARG CA C 13 58.60 0.1 . 1 . . . . . 49 R CA . 50543 1 424 . 1 . 1 49 49 ARG CB C 13 30.40 0.1 . 1 . . . . . 49 R CB . 50543 1 425 . 1 . 1 49 49 ARG N N 15 118.80 0.1 . 1 . . . . . 49 R N . 50543 1 426 . 1 . 1 50 50 THR H H 1 7.57 0.01 . 1 . . . . . 50 T HN . 50543 1 427 . 1 . 1 50 50 THR HA H 1 4.33 0.01 . 1 . . . . . 50 T HA . 50543 1 428 . 1 . 1 50 50 THR HB H 1 4.31 0.01 . 1 . . . . . 50 T HB . 50543 1 429 . 1 . 1 50 50 THR HG21 H 1 1.17 0.01 . 1 . . . . . 50 T HG21 . 50543 1 430 . 1 . 1 50 50 THR HG22 H 1 1.17 0.01 . 1 . . . . . 50 T HG22 . 50543 1 431 . 1 . 1 50 50 THR HG23 H 1 1.17 0.01 . 1 . . . . . 50 T HG23 . 50543 1 432 . 1 . 1 50 50 THR CA C 13 61.50 0.1 . 1 . . . . . 50 T CA . 50543 1 433 . 1 . 1 50 50 THR CB C 13 70.60 0.1 . 1 . . . . . 50 T CB . 50543 1 434 . 1 . 1 50 50 THR N N 15 105.80 0.1 . 1 . . . . . 50 T N . 50543 1 435 . 1 . 1 51 51 GLY H H 1 8.16 0.01 . 1 . . . . . 51 G HN . 50543 1 436 . 1 . 1 51 51 GLY HA2 H 1 4.20 0.01 . 2 . . . . . 51 G HA1 . 50543 1 437 . 1 . 1 51 51 GLY HA3 H 1 3.62 0.01 . 2 . . . . . 51 G HA2 . 50543 1 438 . 1 . 1 51 51 GLY CA C 13 45.70 0.1 . 1 . . . . . 51 G CA . 50543 1 439 . 1 . 1 51 51 GLY N N 15 110.20 0.1 . 1 . . . . . 51 G N . 50543 1 440 . 1 . 1 52 52 ASN H H 1 7.68 0.01 . 1 . . . . . 52 N HN . 50543 1 441 . 1 . 1 52 52 ASN HA H 1 4.82 0.01 . 1 . . . . . 52 N HA . 50543 1 442 . 1 . 1 52 52 ASN HB2 H 1 2.65 0.01 . 1 . . . . . 52 N HB2 . 50543 1 443 . 1 . 1 52 52 ASN HB3 H 1 2.65 0.01 . 1 . . . . . 52 N HB3 . 50543 1 444 . 1 . 1 52 52 ASN HD21 H 1 7.35 0.01 . 2 . . . . . 52 N HD21 . 50543 1 445 . 1 . 1 52 52 ASN HD22 H 1 6.97 0.01 . 2 . . . . . 52 N HD22 . 50543 1 446 . 1 . 1 52 52 ASN CA C 13 52.40 0.1 . 1 . . . . . 52 N CA . 50543 1 447 . 1 . 1 52 52 ASN CB C 13 40.30 0.1 . 1 . . . . . 52 N CB . 50543 1 448 . 1 . 1 52 52 ASN N N 15 117.10 0.1 . 1 . . . . . 52 N N . 50543 1 449 . 1 . 1 52 52 ASN ND2 N 15 111.80 0.1 . 1 . . . . . 52 N ND2 . 50543 1 450 . 1 . 1 53 53 ASP H H 1 8.51 0.01 . 1 . . . . . 53 D HN . 50543 1 451 . 1 . 1 53 53 ASP HA H 1 5.35 0.01 . 1 . . . . . 53 D HA . 50543 1 452 . 1 . 1 53 53 ASP HB2 H 1 2.47 0.01 . 1 . . . . . 53 D HB2 . 50543 1 453 . 1 . 1 53 53 ASP HB3 H 1 2.47 0.01 . 1 . . . . . 53 D HB3 . 50543 1 454 . 1 . 1 53 53 ASP CA C 13 54.00 0.1 . 1 . . . . . 53 D CA . 50543 1 455 . 1 . 1 53 53 ASP CB C 13 43.20 0.1 . 1 . . . . . 53 D CB . 50543 1 456 . 1 . 1 53 53 ASP N N 15 120.40 0.1 . 1 . . . . . 53 D N . 50543 1 457 . 1 . 1 54 54 ARG H H 1 8.81 0.01 . 1 . . . . . 54 R HN . 50543 1 458 . 1 . 1 54 54 ARG HA H 1 4.69 0.01 . 1 . . . . . 54 R HA . 50543 1 459 . 1 . 1 54 54 ARG HB2 H 1 1.73 0.01 . 1 . . . . . 54 R HB2 . 50543 1 460 . 1 . 1 54 54 ARG HB3 H 1 1.73 0.01 . 1 . . . . . 54 R HB3 . 50543 1 461 . 1 . 1 54 54 ARG HD2 H 1 3.32 0.01 . 1 . . . . . 54 R HD2 . 50543 1 462 . 1 . 1 54 54 ARG HD3 H 1 3.32 0.01 . 1 . . . . . 54 R HD3 . 50543 1 463 . 1 . 1 54 54 ARG CA C 13 55.60 0.1 . 1 . . . . . 54 R CA . 50543 1 464 . 1 . 1 54 54 ARG CB C 13 32.70 0.1 . 1 . . . . . 54 R CB . 50543 1 465 . 1 . 1 54 54 ARG N N 15 122.60 0.1 . 1 . . . . . 54 R N . 50543 1 466 . 1 . 1 55 55 VAL H H 1 8.59 0.01 . 1 . . . . . 55 V HN . 50543 1 467 . 1 . 1 55 55 VAL HA H 1 5.32 0.01 . 1 . . . . . 55 V HA . 50543 1 468 . 1 . 1 55 55 VAL HB H 1 1.89 0.01 . 1 . . . . . 55 V HB . 50543 1 469 . 1 . 1 55 55 VAL HG11 H 1 0.86 0.01 . 2 . . . . . 55 V HG11 . 50543 1 470 . 1 . 1 55 55 VAL HG12 H 1 0.86 0.01 . 2 . . . . . 55 V HG12 . 50543 1 471 . 1 . 1 55 55 VAL HG13 H 1 0.86 0.01 . 2 . . . . . 55 V HG13 . 50543 1 472 . 1 . 1 55 55 VAL HG21 H 1 0.37 0.01 . 2 . . . . . 55 V HG21 . 50543 1 473 . 1 . 1 55 55 VAL HG22 H 1 0.37 0.01 . 2 . . . . . 55 V HG22 . 50543 1 474 . 1 . 1 55 55 VAL HG23 H 1 0.37 0.01 . 2 . . . . . 55 V HG23 . 50543 1 475 . 1 . 1 55 55 VAL CA C 13 59.80 0.1 . 1 . . . . . 55 V CA . 50543 1 476 . 1 . 1 55 55 VAL CB C 13 35.40 0.1 . 1 . . . . . 55 V CB . 50543 1 477 . 1 . 1 55 55 VAL N N 15 120.60 0.1 . 1 . . . . . 55 V N . 50543 1 478 . 1 . 1 56 56 GLY H H 1 8.67 0.01 . 1 . . . . . 56 G HN . 50543 1 479 . 1 . 1 56 56 GLY HA2 H 1 4.08 0.01 . 1 . . . . . 56 G HA1 . 50543 1 480 . 1 . 1 56 56 GLY HA3 H 1 4.08 0.01 . 1 . . . . . 56 G HA2 . 50543 1 481 . 1 . 1 56 56 GLY CA C 13 45.50 0.1 . 1 . . . . . 56 G CA . 50543 1 482 . 1 . 1 56 56 GLY N N 15 111.20 0.1 . 1 . . . . . 56 G N . 50543 1 483 . 1 . 1 57 57 TYR H H 1 8.93 0.01 . 1 . . . . . 57 Y HN . 50543 1 484 . 1 . 1 57 57 TYR HA H 1 5.97 0.01 . 1 . . . . . 57 Y HA . 50543 1 485 . 1 . 1 57 57 TYR HB2 H 1 2.80 0.01 . 1 . . . . . 57 Y HB2 . 50543 1 486 . 1 . 1 57 57 TYR HB3 H 1 2.80 0.01 . 1 . . . . . 57 Y HB3 . 50543 1 487 . 1 . 1 57 57 TYR CA C 13 58.10 0.1 . 1 . . . . . 57 Y CA . 50543 1 488 . 1 . 1 57 57 TYR CB C 13 40.60 0.1 . 1 . . . . . 57 Y CB . 50543 1 489 . 1 . 1 57 57 TYR N N 15 119.80 0.1 . 1 . . . . . 57 Y N . 50543 1 490 . 1 . 1 58 58 PHE H H 1 9.61 0.01 . 1 . . . . . 58 F HN . 50543 1 491 . 1 . 1 58 58 PHE HA H 1 5.04 0.01 . 1 . . . . . 58 F HA . 50543 1 492 . 1 . 1 58 58 PHE HB2 H 1 3.02 0.01 . 2 . . . . . 58 F HB2 . 50543 1 493 . 1 . 1 58 58 PHE HB3 H 1 2.63 0.01 . 2 . . . . . 58 F HB3 . 50543 1 494 . 1 . 1 58 58 PHE HD1 H 1 7.59 0.01 . 3 . . . . . 58 F HD1 . 50543 1 495 . 1 . 1 58 58 PHE HD2 H 1 7.59 0.01 . 3 . . . . . 58 F HD2 . 50543 1 496 . 1 . 1 58 58 PHE HE1 H 1 7.75 0.01 . 3 . . . . . 58 F HE1 . 50543 1 497 . 1 . 1 58 58 PHE HE2 H 1 7.75 0.01 . 3 . . . . . 58 F HE2 . 50543 1 498 . 1 . 1 58 58 PHE CA C 13 55.00 0.1 . 1 . . . . . 58 F CA . 50543 1 499 . 1 . 1 58 58 PHE CB C 13 39.60 0.1 . 1 . . . . . 58 F CB . 50543 1 500 . 1 . 1 58 58 PHE N N 15 119.50 0.1 . 1 . . . . . 58 F N . 50543 1 501 . 1 . 1 60 60 SER HA H 1 4.08 0.01 . 1 . . . . . 60 S HA . 50543 1 502 . 1 . 1 60 60 SER HB2 H 1 3.87 0.01 . 1 . . . . . 60 S HB2 . 50543 1 503 . 1 . 1 60 60 SER HB3 H 1 3.87 0.01 . 1 . . . . . 60 S HB3 . 50543 1 504 . 1 . 1 60 60 SER CA C 13 60.30 0.1 . 1 . . . . . 60 S CA . 50543 1 505 . 1 . 1 60 60 SER CB C 13 60.00 0.1 . 1 . . . . . 60 S CB . 50543 1 506 . 1 . 1 61 61 SER H H 1 7.56 0.01 . 1 . . . . . 61 S HN . 50543 1 507 . 1 . 1 61 61 SER HA H 1 4.11 0.01 . 1 . . . . . 61 S HA . 50543 1 508 . 1 . 1 61 61 SER HB2 H 1 3.95 0.01 . 2 . . . . . 61 S HB2 . 50543 1 509 . 1 . 1 61 61 SER HB3 H 1 3.75 0.01 . 2 . . . . . 61 S HB3 . 50543 1 510 . 1 . 1 61 61 SER CA C 13 59.10 0.1 . 1 . . . . . 61 S CA . 50543 1 511 . 1 . 1 61 61 SER CB C 13 62.70 0.1 . 1 . . . . . 61 S CB . 50543 1 512 . 1 . 1 61 61 SER N N 15 114.90 0.1 . 1 . . . . . 61 S N . 50543 1 513 . 1 . 1 62 62 LEU H H 1 7.78 0.01 . 1 . . . . . 62 L HN . 50543 1 514 . 1 . 1 62 62 LEU HA H 1 4.23 0.01 . 1 . . . . . 62 L HA . 50543 1 515 . 1 . 1 62 62 LEU HB2 H 1 2.06 0.01 . 2 . . . . . 62 L HB2 . 50543 1 516 . 1 . 1 62 62 LEU HB3 H 1 1.75 0.01 . 2 . . . . . 62 L HB3 . 50543 1 517 . 1 . 1 62 62 LEU HG H 1 1.75 0.01 . 1 . . . . . 62 L HG . 50543 1 518 . 1 . 1 62 62 LEU HD11 H 1 0.84 0.01 . 1 . . . . . 62 L HD11 . 50543 1 519 . 1 . 1 62 62 LEU HD12 H 1 0.84 0.01 . 1 . . . . . 62 L HD12 . 50543 1 520 . 1 . 1 62 62 LEU HD13 H 1 0.84 0.01 . 1 . . . . . 62 L HD13 . 50543 1 521 . 1 . 1 62 62 LEU HD21 H 1 0.84 0.01 . 1 . . . . . 62 L HD21 . 50543 1 522 . 1 . 1 62 62 LEU HD22 H 1 0.84 0.01 . 1 . . . . . 62 L HD22 . 50543 1 523 . 1 . 1 62 62 LEU HD23 H 1 0.84 0.01 . 1 . . . . . 62 L HD23 . 50543 1 524 . 1 . 1 62 62 LEU N N 15 120.20 0.1 . 1 . . . . . 62 L N . 50543 1 525 . 1 . 1 63 63 GLY H H 1 7.74 0.01 . 1 . . . . . 63 G HN . 50543 1 526 . 1 . 1 63 63 GLY HA2 H 1 4.69 0.01 . 2 . . . . . 63 G HA1 . 50543 1 527 . 1 . 1 63 63 GLY HA3 H 1 3.31 0.01 . 2 . . . . . 63 G HA2 . 50543 1 528 . 1 . 1 63 63 GLY CA C 13 44.80 0.1 . 1 . . . . . 63 G CA . 50543 1 529 . 1 . 1 63 63 GLY N N 15 103.10 0.1 . 1 . . . . . 63 G N . 50543 1 530 . 1 . 1 64 64 GLU H H 1 8.73 0.01 . 1 . . . . . 64 E HN . 50543 1 531 . 1 . 1 64 64 GLU HA H 1 4.71 0.01 . 1 . . . . . 64 E HA . 50543 1 532 . 1 . 1 64 64 GLU HB2 H 1 1.99 0.01 . 1 . . . . . 64 E HB2 . 50543 1 533 . 1 . 1 64 64 GLU HB3 H 1 1.99 0.01 . 1 . . . . . 64 E HB3 . 50543 1 534 . 1 . 1 64 64 GLU HG2 H 1 2.31 0.01 . 1 . . . . . 64 E HG2 . 50543 1 535 . 1 . 1 64 64 GLU HG3 H 1 2.31 0.01 . 1 . . . . . 64 E HG3 . 50543 1 536 . 1 . 1 64 64 GLU CA C 13 54.00 0.1 . 1 . . . . . 64 E CA . 50543 1 537 . 1 . 1 64 64 GLU CB C 13 32.30 0.1 . 1 . . . . . 64 E CB . 50543 1 538 . 1 . 1 64 64 GLU N N 15 122.50 0.1 . 1 . . . . . 64 E N . 50543 1 539 . 1 . 1 65 65 ALA H H 1 8.75 0.01 . 1 . . . . . 65 A HN . 50543 1 540 . 1 . 1 65 65 ALA HA H 1 4.49 0.01 . 1 . . . . . 65 A HA . 50543 1 541 . 1 . 1 65 65 ALA HB1 H 1 1.45 0.01 . 1 . . . . . 65 A HB1 . 50543 1 542 . 1 . 1 65 65 ALA HB2 H 1 1.45 0.01 . 1 . . . . . 65 A HB2 . 50543 1 543 . 1 . 1 65 65 ALA HB3 H 1 1.45 0.01 . 1 . . . . . 65 A HB3 . 50543 1 544 . 1 . 1 65 65 ALA CA C 13 53.20 0.1 . 1 . . . . . 65 A CA . 50543 1 545 . 1 . 1 65 65 ALA CB C 13 19.00 0.1 . 1 . . . . . 65 A CB . 50543 1 546 . 1 . 1 65 65 ALA N N 15 125.80 0.1 . 1 . . . . . 65 A N . 50543 1 547 . 1 . 1 66 66 ILE H H 1 8.45 0.01 . 1 . . . . . 66 I HN . 50543 1 548 . 1 . 1 66 66 ILE HA H 1 4.15 0.01 . 1 . . . . . 66 I HA . 50543 1 549 . 1 . 1 66 66 ILE HB H 1 1.83 0.01 . 1 . . . . . 66 I HB . 50543 1 550 . 1 . 1 66 66 ILE HG12 H 1 1.83 0.01 . 1 . . . . . 66 I HG12 . 50543 1 551 . 1 . 1 66 66 ILE HG13 H 1 1.83 0.01 . 1 . . . . . 66 I HG13 . 50543 1 552 . 1 . 1 66 66 ILE HG21 H 1 0.94 0.01 . 1 . . . . . 66 I HG21 . 50543 1 553 . 1 . 1 66 66 ILE HG22 H 1 0.94 0.01 . 1 . . . . . 66 I HG22 . 50543 1 554 . 1 . 1 66 66 ILE HG23 H 1 0.94 0.01 . 1 . . . . . 66 I HG23 . 50543 1 555 . 1 . 1 66 66 ILE HD11 H 1 0.94 0.01 . 1 . . . . . 66 I HD11 . 50543 1 556 . 1 . 1 66 66 ILE HD12 H 1 0.94 0.01 . 1 . . . . . 66 I HD12 . 50543 1 557 . 1 . 1 66 66 ILE HD13 H 1 0.94 0.01 . 1 . . . . . 66 I HD13 . 50543 1 558 . 1 . 1 66 66 ILE N N 15 121.90 0.1 . 1 . . . . . 66 I N . 50543 1 559 . 1 . 1 67 67 VAL H H 1 7.78 0.01 . 1 . . . . . 67 V HN . 50543 1 560 . 1 . 1 67 67 VAL HA H 1 4.13 0.01 . 1 . . . . . 67 V HA . 50543 1 561 . 1 . 1 67 67 VAL HB H 1 2.08 0.01 . 1 . . . . . 67 V HB . 50543 1 562 . 1 . 1 67 67 VAL HG11 H 1 0.90 0.01 . 1 . . . . . 67 V HG11 . 50543 1 563 . 1 . 1 67 67 VAL HG12 H 1 0.90 0.01 . 1 . . . . . 67 V HG12 . 50543 1 564 . 1 . 1 67 67 VAL HG13 H 1 0.90 0.01 . 1 . . . . . 67 V HG13 . 50543 1 565 . 1 . 1 67 67 VAL HG21 H 1 0.90 0.01 . 1 . . . . . 67 V HG21 . 50543 1 566 . 1 . 1 67 67 VAL HG22 H 1 0.90 0.01 . 1 . . . . . 67 V HG22 . 50543 1 567 . 1 . 1 67 67 VAL HG23 H 1 0.90 0.01 . 1 . . . . . 67 V HG23 . 50543 1 568 . 1 . 1 67 67 VAL CA C 13 63.50 0.1 . 1 . . . . . 67 V CA . 50543 1 569 . 1 . 1 67 67 VAL CB C 13 33.60 0.1 . 1 . . . . . 67 V CB . 50543 1 570 . 1 . 1 67 67 VAL N N 15 128.60 0.1 . 1 . . . . . 67 V N . 50543 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 88 50543 1 1 89 50543 1 1 92 50543 1 1 93 50543 1 2 212 50543 1 2 213 50543 1 3 355 50543 1 3 357 50543 1 3 358 50543 1 3 359 50543 1 3 360 50543 1 4 367 50543 1 4 368 50543 1 stop_ save_