data_51731 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51731 _Entry.Title ; Cerato Ulmin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-13 _Entry.Accession_date 2022-12-13 _Entry.Last_release_date 2022-12-13 _Entry.Original_release_date 2022-12-13 _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 'The 15N and 1H chemical shift assignment of the protein Cerato Ulmin' _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 Mariana Gallo . . Sr. 0000-0002-0022-4499 51731 2 Alberto Spisni . . Sr. . 51731 3 Thelma Pertinhez . . Sr. 0000-0002-3065-6567 51731 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biochemistry and Metabolomics Laboratory, Medicine and Surgery Department' . 51731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 64 51731 '1H chemical shifts' 323 51731 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 . . 2023-03-07 . original BMRB . 51731 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51731 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36768573 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Plant Defense Elicitation by the Hydrophobin Cerato-Ulmin and Correlation with Its Structural Features ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 24 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 2251 _Citation.Page_last 2251 _Citation.Year 2023 _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 Mariana Gallo M. . . . 51731 1 2 Simone Luti S. . . . 51731 1 3 Fabio Baroni F. . . . 51731 1 4 Ivan Baccelli I. . . . 51731 1 5 'Eduardo Maffud' Cilli E. M. . . 51731 1 6 Costanza Cicchi C. . . . 51731 1 7 Manuela Leri M. . . . 51731 1 8 Alberto Spisni A. . . . 51731 1 9 Thelma Pertinhez T. A. . . 51731 1 10 Luigia Pazzagli L. . . . 51731 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'fungal PAMP, hydrophobins, plant defense, self-assembly' 51731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51731 _Assembly.ID 1 _Assembly.Name Cerato-ulmin _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 8110.75 _Assembly.Enzyme_commission_number . _Assembly.Details 'The protein cerato-ulmin, with the four disulfide bridges, 15N-labelled' _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 cerato-ulmin 1 $entity_1 . . yes native no no . . . 51731 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . . . 51731 1 2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 51731 1 3 disulfide single . 1 . 1 CYS 62 62 SG . 1 . 1 CYS 73 73 SG . . . . . . . . . . . . 51731 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Hydrophobin & plant defense elicitor' 51731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51731 _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 ; EAEASDSYDPCTGLLQKSPQ CCNTDILGVANLDCHGPPSV PTSPSQFQASCVADGGRSAR CCTLSLLGLALVCTDPVGI ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 ; The construct used for the assignment contained a four residues extra segment at the N-terminus (EAEA). This N-terminal tag is originated from the restriction sites used in the expression plasmid pPIC9. The additional sequence, however, is flexible and solvent exposed and does not affect the structural and biological properties of cerato ulmin. ; _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 SP Q06153 . Cerato-ulmin . . . . . . . . . . . . . . 51731 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Hydrophobin & plant defense elicitor' 51731 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 . GLU . 51731 1 2 . ALA . 51731 1 3 . GLU . 51731 1 4 . ALA . 51731 1 5 . SER . 51731 1 6 . ASP . 51731 1 7 . SER . 51731 1 8 . TYR . 51731 1 9 . ASP . 51731 1 10 . PRO . 51731 1 11 . CYS . 51731 1 12 . THR . 51731 1 13 . GLY . 51731 1 14 . LEU . 51731 1 15 . LEU . 51731 1 16 . GLN . 51731 1 17 . LYS . 51731 1 18 . SER . 51731 1 19 . PRO . 51731 1 20 . GLN . 51731 1 21 . CYS . 51731 1 22 . CYS . 51731 1 23 . ASN . 51731 1 24 . THR . 51731 1 25 . ASP . 51731 1 26 . ILE . 51731 1 27 . LEU . 51731 1 28 . GLY . 51731 1 29 . VAL . 51731 1 30 . ALA . 51731 1 31 . ASN . 51731 1 32 . LEU . 51731 1 33 . ASP . 51731 1 34 . CYS . 51731 1 35 . HIS . 51731 1 36 . GLY . 51731 1 37 . PRO . 51731 1 38 . PRO . 51731 1 39 . SER . 51731 1 40 . VAL . 51731 1 41 . PRO . 51731 1 42 . THR . 51731 1 43 . SER . 51731 1 44 . PRO . 51731 1 45 . SER . 51731 1 46 . GLN . 51731 1 47 . PHE . 51731 1 48 . GLN . 51731 1 49 . ALA . 51731 1 50 . SER . 51731 1 51 . CYS . 51731 1 52 . VAL . 51731 1 53 . ALA . 51731 1 54 . ASP . 51731 1 55 . GLY . 51731 1 56 . GLY . 51731 1 57 . ARG . 51731 1 58 . SER . 51731 1 59 . ALA . 51731 1 60 . ARG . 51731 1 61 . CYS . 51731 1 62 . CYS . 51731 1 63 . THR . 51731 1 64 . LEU . 51731 1 65 . SER . 51731 1 66 . LEU . 51731 1 67 . LEU . 51731 1 68 . GLY . 51731 1 69 . LEU . 51731 1 70 . ALA . 51731 1 71 . LEU . 51731 1 72 . VAL . 51731 1 73 . CYS . 51731 1 74 . THR . 51731 1 75 . ASP . 51731 1 76 . PRO . 51731 1 77 . VAL . 51731 1 78 . GLY . 51731 1 79 . ILE . 51731 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 . GLU 1 1 51731 1 . ALA 2 2 51731 1 . GLU 3 3 51731 1 . ALA 4 4 51731 1 . SER 5 5 51731 1 . ASP 6 6 51731 1 . SER 7 7 51731 1 . TYR 8 8 51731 1 . ASP 9 9 51731 1 . PRO 10 10 51731 1 . CYS 11 11 51731 1 . THR 12 12 51731 1 . GLY 13 13 51731 1 . LEU 14 14 51731 1 . LEU 15 15 51731 1 . GLN 16 16 51731 1 . LYS 17 17 51731 1 . SER 18 18 51731 1 . PRO 19 19 51731 1 . GLN 20 20 51731 1 . CYS 21 21 51731 1 . CYS 22 22 51731 1 . ASN 23 23 51731 1 . THR 24 24 51731 1 . ASP 25 25 51731 1 . ILE 26 26 51731 1 . LEU 27 27 51731 1 . GLY 28 28 51731 1 . VAL 29 29 51731 1 . ALA 30 30 51731 1 . ASN 31 31 51731 1 . LEU 32 32 51731 1 . ASP 33 33 51731 1 . CYS 34 34 51731 1 . HIS 35 35 51731 1 . GLY 36 36 51731 1 . PRO 37 37 51731 1 . PRO 38 38 51731 1 . SER 39 39 51731 1 . VAL 40 40 51731 1 . PRO 41 41 51731 1 . THR 42 42 51731 1 . SER 43 43 51731 1 . PRO 44 44 51731 1 . SER 45 45 51731 1 . GLN 46 46 51731 1 . PHE 47 47 51731 1 . GLN 48 48 51731 1 . ALA 49 49 51731 1 . SER 50 50 51731 1 . CYS 51 51 51731 1 . VAL 52 52 51731 1 . ALA 53 53 51731 1 . ASP 54 54 51731 1 . GLY 55 55 51731 1 . GLY 56 56 51731 1 . ARG 57 57 51731 1 . SER 58 58 51731 1 . ALA 59 59 51731 1 . ARG 60 60 51731 1 . CYS 61 61 51731 1 . CYS 62 62 51731 1 . THR 63 63 51731 1 . LEU 64 64 51731 1 . SER 65 65 51731 1 . LEU 66 66 51731 1 . LEU 67 67 51731 1 . GLY 68 68 51731 1 . LEU 69 69 51731 1 . ALA 70 70 51731 1 . LEU 71 71 51731 1 . VAL 72 72 51731 1 . CYS 73 73 51731 1 . THR 74 74 51731 1 . ASP 75 75 51731 1 . PRO 76 76 51731 1 . VAL 77 77 51731 1 . GLY 78 78 51731 1 . ILE 79 79 51731 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 51731 _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 . 5174 organism . 'Ophiostoma ulmi' 'Ophiostoma ulmi' . . Eukaryota Fungi Ophiostoma ulmi . . . . . . . . . . . CU . 51731 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 51731 _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' 'Pichia pastoris' . . . Pichia pastoris 'GS115 His-' . . plasmid . . 'E. coli DH5alpha' . . . 51731 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51731 _Sample.ID 1 _Sample.Name cerato-ulmin _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample 15N labelled, with the four disulfide bridges correctly formed.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system acetonitrile/water _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 Cerato-ulmin '[U-100% 15N]' . . 1 $entity_1 . . 700 . . uM 20 . . . 51731 1 2 'sodium phosphate' 'natural abundance' . . . . . . 35 . . mM 3 . . . 51731 1 3 acetonitrile [U-2H] . . . . . . 30 . . % 5 . . . 51731 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 51731 _Sample_condition_list.ID 1 _Sample_condition_list.Name assignment _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' 38 . mM 51731 1 pH 5.8 0.2 pH 51731 1 pressure 1 . atm 51731 1 temperature 288.0 0.2 K 51731 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51731 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51731 1 'data analysis' . 51731 1 'peak picking' . 51731 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51731 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51731 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 51731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian Inova Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51731 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51731 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51731 1 3 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51731 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51731 1 5 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51731 1 6 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51731 1 stop_ 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 51731 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 15N-1H _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 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51731 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 na indirect 0.101329118 . . . . . 51731 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 51731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CS_assignment _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 2 '2D 1H-15N HSQC' . . . 51731 1 3 '2D 1H-1H TOCSY' . . . 51731 1 4 '2D 1H-1H NOESY' . . . 51731 1 5 '3D 1H-15N NOESY' . . . 51731 1 6 '3D 1H-15N TOCSY' . . . 51731 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51731 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 1 1 GLU HA H 1 3.9880 0.01 . 1 . . . . . 1 GLU HA . 51731 1 2 . 1 . 1 2 2 ALA H H 1 8.6950 0.01 . 1 . . . . . 2 ALA H . 51731 1 3 . 1 . 1 2 2 ALA HA H 1 4.2700 0.01 . 1 . . . . . 2 ALA HA . 51731 1 4 . 1 . 1 2 2 ALA HB1 H 1 1.3630 0.01 . 1 . . . . . 2 ALA HB1 . 51731 1 5 . 1 . 1 2 2 ALA HB2 H 1 1.3630 0.01 . 1 . . . . . 2 ALA HB1 . 51731 1 6 . 1 . 1 2 2 ALA HB3 H 1 1.3630 0.01 . 1 . . . . . 2 ALA HB1 . 51731 1 7 . 1 . 1 2 2 ALA N N 15 126.7620 0.1 . 1 . . . . . 2 ALA N . 51731 1 8 . 1 . 1 3 3 GLU H H 1 8.4430 0.01 . 1 . . . . . 3 GLU H . 51731 1 9 . 1 . 1 3 3 GLU HA H 1 4.2550 0.01 . 1 . . . . . 3 GLU HA . 51731 1 10 . 1 . 1 3 3 GLU HB2 H 1 2.0700 0.01 . 2 . . . . . 3 GLU HB2 . 51731 1 11 . 1 . 1 3 3 GLU HG2 H 1 2.3150 0.01 . 2 . . . . . 3 GLU HG2 . 51731 1 12 . 1 . 1 3 3 GLU N N 15 121.5080 0.1 . 1 . . . . . 3 GLU N . 51731 1 13 . 1 . 1 4 4 ALA H H 1 8.3450 0.01 . 1 . . . . . 4 ALA H . 51731 1 14 . 1 . 1 4 4 ALA HA H 1 4.2670 0.01 . 1 . . . . . 4 ALA HA . 51731 1 15 . 1 . 1 4 4 ALA HB1 H 1 1.3890 0.01 . 1 . . . . . 4 ALA HB1 . 51731 1 16 . 1 . 1 4 4 ALA HB2 H 1 1.3890 0.01 . 1 . . . . . 4 ALA HB1 . 51731 1 17 . 1 . 1 4 4 ALA HB3 H 1 1.3890 0.01 . 1 . . . . . 4 ALA HB1 . 51731 1 18 . 1 . 1 4 4 ALA N N 15 126.3450 0.1 . 1 . . . . . 4 ALA N . 51731 1 19 . 1 . 1 5 5 SER H H 1 8.1930 0.01 . 1 . . . . . 5 SER H . 51731 1 20 . 1 . 1 5 5 SER HA H 1 4.4130 0.01 . 1 . . . . . 5 SER HA . 51731 1 21 . 1 . 1 5 5 SER HB2 H 1 3.8390 0.01 . 2 . . . . . 5 SER HB2 . 51731 1 22 . 1 . 1 5 5 SER N N 15 115.7880 0.1 . 1 . . . . . 5 SER N . 51731 1 23 . 1 . 1 6 6 ASP H H 1 8.2490 0.01 . 1 . . . . . 6 ASP H . 51731 1 24 . 1 . 1 6 6 ASP HA H 1 4.6480 0.01 . 1 . . . . . 6 ASP HA . 51731 1 25 . 1 . 1 6 6 ASP HB2 H 1 2.6920 0.01 . 2 . . . . . 6 ASP HB2 . 51731 1 26 . 1 . 1 6 6 ASP N N 15 123.2830 0.1 . 1 . . . . . 6 ASP N . 51731 1 27 . 1 . 1 7 7 SER H H 1 8.0170 0.01 . 1 . . . . . 7 SER H . 51731 1 28 . 1 . 1 7 7 SER HA H 1 4.4110 0.01 . 1 . . . . . 7 SER HA . 51731 1 29 . 1 . 1 7 7 SER HB2 H 1 3.7820 0.01 . 2 . . . . . 7 SER HB2 . 51731 1 30 . 1 . 1 7 7 SER N N 15 116.5760 0.1 . 1 . . . . . 7 SER N . 51731 1 31 . 1 . 1 8 8 TYR H H 1 8.3250 0.01 . 1 . . . . . 8 TYR H . 51731 1 32 . 1 . 1 8 8 TYR HA H 1 4.4770 0.01 . 1 . . . . . 8 TYR HA . 51731 1 33 . 1 . 1 8 8 TYR HB2 H 1 3.0490 0.01 . 2 . . . . . 8 TYR HB2 . 51731 1 34 . 1 . 1 8 8 TYR HE1 H 1 6.7870 0.01 . 3 . . . . . 8 TYR HE1 . 51731 1 35 . 1 . 1 8 8 TYR HE2 H 1 6.6250 0.01 . 3 . . . . . 8 TYR HE2 . 51731 1 36 . 1 . 1 8 8 TYR N N 15 125.1020 0.1 . 1 . . . . . 8 TYR N . 51731 1 37 . 1 . 1 9 9 ASP H H 1 7.8320 0.01 . 1 . . . . . 9 ASP H . 51731 1 38 . 1 . 1 9 9 ASP HA H 1 4.6720 0.01 . 1 . . . . . 9 ASP HA . 51731 1 39 . 1 . 1 9 9 ASP HB2 H 1 2.6930 0.01 . 2 . . . . . 9 ASP HB2 . 51731 1 40 . 1 . 1 9 9 ASP N N 15 129.6700 0.1 . 1 . . . . . 9 ASP N . 51731 1 41 . 1 . 1 11 11 CYS H H 1 7.8960 0.01 . 1 . . . . . 11 CYS H . 51731 1 42 . 1 . 1 11 11 CYS HA H 1 5.1530 0.01 . 1 . . . . . 11 CYS HA . 51731 1 43 . 1 . 1 11 11 CYS HB2 H 1 2.6910 0.01 . 2 . . . . . 11 CYS HB2 . 51731 1 44 . 1 . 1 11 11 CYS N N 15 115.9710 0.1 . 1 . . . . . 11 CYS N . 51731 1 45 . 1 . 1 12 12 THR H H 1 6.8330 0.01 . 1 . . . . . 12 THR H . 51731 1 46 . 1 . 1 12 12 THR HA H 1 3.8180 0.01 . 1 . . . . . 12 THR HA . 51731 1 47 . 1 . 1 12 12 THR HB H 1 4.0250 0.01 . 1 . . . . . 12 THR HB . 51731 1 48 . 1 . 1 12 12 THR HG21 H 1 1.2060 0.01 . 1 . . . . . 12 THR HG21 . 51731 1 49 . 1 . 1 12 12 THR HG22 H 1 1.2060 0.01 . 1 . . . . . 12 THR HG21 . 51731 1 50 . 1 . 1 12 12 THR HG23 H 1 1.2060 0.01 . 1 . . . . . 12 THR HG21 . 51731 1 51 . 1 . 1 12 12 THR N N 15 119.4550 0.1 . 1 . . . . . 12 THR N . 51731 1 52 . 1 . 1 13 13 GLY H H 1 8.5210 0.01 . 1 . . . . . 13 GLY H . 51731 1 53 . 1 . 1 13 13 GLY HA2 H 1 4.0150 0.01 . 2 . . . . . 13 GLY HA2 . 51731 1 54 . 1 . 1 13 13 GLY N N 15 114.6310 0.1 . 1 . . . . . 13 GLY N . 51731 1 55 . 1 . 1 14 14 LEU H H 1 7.4570 0.01 . 1 . . . . . 14 LEU H . 51731 1 56 . 1 . 1 14 14 LEU HA H 1 4.5670 0.01 . 1 . . . . . 14 LEU HA . 51731 1 57 . 1 . 1 14 14 LEU HB2 H 1 1.9930 0.01 . 2 . . . . . 14 LEU HB2 . 51731 1 58 . 1 . 1 14 14 LEU HG H 1 1.3900 0.01 . 1 . . . . . 14 LEU HG . 51731 1 59 . 1 . 1 14 14 LEU HD11 H 1 1.0150 0.01 . 2 . . . . . 14 LEU HD11 . 51731 1 60 . 1 . 1 14 14 LEU HD12 H 1 1.0150 0.01 . 2 . . . . . 14 LEU HD11 . 51731 1 61 . 1 . 1 14 14 LEU HD13 H 1 1.0150 0.01 . 2 . . . . . 14 LEU HD11 . 51731 1 62 . 1 . 1 14 14 LEU HD21 H 1 0.8070 0.01 . 2 . . . . . 14 LEU HD21 . 51731 1 63 . 1 . 1 14 14 LEU HD22 H 1 0.8070 0.01 . 2 . . . . . 14 LEU HD21 . 51731 1 64 . 1 . 1 14 14 LEU HD23 H 1 0.8070 0.01 . 2 . . . . . 14 LEU HD21 . 51731 1 65 . 1 . 1 14 14 LEU N N 15 119.9390 0.1 . 1 . . . . . 14 LEU N . 51731 1 66 . 1 . 1 15 15 LEU H H 1 8.5030 0.01 . 1 . . . . . 15 LEU H . 51731 1 67 . 1 . 1 15 15 LEU HA H 1 3.9970 0.01 . 1 . . . . . 15 LEU HA . 51731 1 68 . 1 . 1 15 15 LEU HB2 H 1 1.4880 0.01 . 2 . . . . . 15 LEU HB2 . 51731 1 69 . 1 . 1 15 15 LEU N N 15 120.5380 0.1 . 1 . . . . . 15 LEU N . 51731 1 70 . 1 . 1 19 19 PRO HA H 1 4.8400 0.01 . 1 . . . . . 19 PRO HA . 51731 1 71 . 1 . 1 19 19 PRO HB2 H 1 2.1180 0.01 . 2 . . . . . 19 PRO HB# . 51731 1 72 . 1 . 1 19 19 PRO HB3 H 1 2.1180 0.01 . 2 . . . . . 19 PRO HB# . 51731 1 73 . 1 . 1 19 19 PRO HD2 H 1 3.850 0.01 . 2 . . . . . 19 PRO HD# . 51731 1 74 . 1 . 1 19 19 PRO HD3 H 1 3.850 0.01 . 2 . . . . . 19 PRO HD# . 51731 1 75 . 1 . 1 20 20 GLN H H 1 9.2770 0.01 . 1 . . . . . 20 GLN H . 51731 1 76 . 1 . 1 20 20 GLN HA H 1 5.5570 0.01 . 1 . . . . . 20 GLN HA . 51731 1 77 . 1 . 1 20 20 GLN HB2 H 1 2.7410 0.01 . 2 . . . . . 20 GLN HB2 . 51731 1 78 . 1 . 1 20 20 GLN N N 15 117.0500 0.1 . 1 . . . . . 20 GLN N . 51731 1 79 . 1 . 1 21 21 CYS H H 1 9.5210 0.01 . 1 . . . . . 21 CYS H . 51731 1 80 . 1 . 1 21 21 CYS HA H 1 5.3620 0.01 . 1 . . . . . 21 CYS HA . 51731 1 81 . 1 . 1 21 21 CYS HB2 H 1 3.1480 0.01 . 2 . . . . . 21 CYS HB2 . 51731 1 82 . 1 . 1 21 21 CYS N N 15 126.0900 0.1 . 1 . . . . . 21 CYS N . 51731 1 83 . 1 . 1 22 22 CYS H H 1 8.6100 0.01 . 1 . . . . . 22 CYS H . 51731 1 84 . 1 . 1 22 22 CYS HA H 1 4.7840 0.01 . 1 . . . . . 22 CYS HA . 51731 1 85 . 1 . 1 22 22 CYS HB2 H 1 2.8490 0.01 . 2 . . . . . 22 CYS HB2 . 51731 1 86 . 1 . 1 22 22 CYS N N 15 123.3800 0.1 . 1 . . . . . 22 CYS N . 51731 1 87 . 1 . 1 24 24 THR HG21 H 1 0.9740 0.01 . 1 . . . . . 24 THR HG21 . 51731 1 88 . 1 . 1 24 24 THR HG22 H 1 0.9740 0.01 . 1 . . . . . 24 THR HG21 . 51731 1 89 . 1 . 1 24 24 THR HG23 H 1 0.9740 0.01 . 1 . . . . . 24 THR HG21 . 51731 1 90 . 1 . 1 25 25 ASP H H 1 8.2080 0.01 . 1 . . . . . 25 ASP H . 51731 1 91 . 1 . 1 25 25 ASP HA H 1 4.6400 0.01 . 1 . . . . . 25 ASP HA . 51731 1 92 . 1 . 1 25 25 ASP HB2 H 1 2.6390 0.01 . 2 . . . . . 25 ASP HB2 . 51731 1 93 . 1 . 1 25 25 ASP N N 15 112.5120 0.1 . 1 . . . . . 25 ASP N . 51731 1 94 . 1 . 1 26 26 ILE H H 1 7.9690 0.01 . 1 . . . . . 26 ILE H . 51731 1 95 . 1 . 1 26 26 ILE HA H 1 4.0460 0.01 . 1 . . . . . 26 ILE HA . 51731 1 96 . 1 . 1 26 26 ILE HB H 1 1.8980 0.01 . 1 . . . . . 26 ILE HB . 51731 1 97 . 1 . 1 26 26 ILE HG12 H 1 1.2630 0.01 . 1 . . . . . 26 ILE HG12 . 51731 1 98 . 1 . 1 26 26 ILE HD11 H 1 0.9200 0.01 . 1 . . . . . 26 ILE HD11 . 51731 1 99 . 1 . 1 26 26 ILE HD12 H 1 0.9200 0.01 . 1 . . . . . 26 ILE HD11 . 51731 1 100 . 1 . 1 26 26 ILE HD13 H 1 0.9200 0.01 . 1 . . . . . 26 ILE HD11 . 51731 1 101 . 1 . 1 26 26 ILE N N 15 118.8900 0.1 . 1 . . . . . 26 ILE N . 51731 1 102 . 1 . 1 27 27 LEU H H 1 7.9120 0.01 . 1 . . . . . 27 LEU H . 51731 1 103 . 1 . 1 27 27 LEU HA H 1 4.3370 0.01 . 1 . . . . . 27 LEU HA . 51731 1 104 . 1 . 1 27 27 LEU HB2 H 1 1.8580 0.01 . 2 . . . . . 27 LEU HB2 . 51731 1 105 . 1 . 1 27 27 LEU HG H 1 1.5970 0.01 . 1 . . . . . 27 LEU HG . 51731 1 106 . 1 . 1 27 27 LEU HD11 H 1 0.8850 0.01 . 2 . . . . . 27 LEU HD11 . 51731 1 107 . 1 . 1 27 27 LEU HD12 H 1 0.8850 0.01 . 2 . . . . . 27 LEU HD11 . 51731 1 108 . 1 . 1 27 27 LEU HD13 H 1 0.8850 0.01 . 2 . . . . . 27 LEU HD11 . 51731 1 109 . 1 . 1 27 27 LEU N N 15 122.1950 0.1 . 1 . . . . . 27 LEU N . 51731 1 110 . 1 . 1 28 28 GLY H H 1 8.0560 0.01 . 1 . . . . . 28 GLY H . 51731 1 111 . 1 . 1 28 28 GLY HA2 H 1 4.0480 0.01 . 2 . . . . . 28 GLY HA2 . 51731 1 112 . 1 . 1 28 28 GLY N N 15 109.3520 0.1 . 1 . . . . . 28 GLY N . 51731 1 113 . 1 . 1 29 29 VAL H H 1 8.2420 0.01 . 1 . . . . . 29 VAL H . 51731 1 114 . 1 . 1 29 29 VAL HA H 1 3.9420 0.01 . 1 . . . . . 29 VAL HA . 51731 1 115 . 1 . 1 29 29 VAL HB H 1 2.1710 0.01 . 1 . . . . . 29 VAL HB . 51731 1 116 . 1 . 1 29 29 VAL HG11 H 1 0.8690 0.01 . 2 . . . . . 29 VAL HG11 . 51731 1 117 . 1 . 1 29 29 VAL HG12 H 1 0.8690 0.01 . 2 . . . . . 29 VAL HG11 . 51731 1 118 . 1 . 1 29 29 VAL HG13 H 1 0.8690 0.01 . 2 . . . . . 29 VAL HG11 . 51731 1 119 . 1 . 1 29 29 VAL HG21 H 1 0.8690 0.01 . 2 . . . . . 29 VAL HG21 . 51731 1 120 . 1 . 1 29 29 VAL HG22 H 1 0.8690 0.01 . 2 . . . . . 29 VAL HG21 . 51731 1 121 . 1 . 1 29 29 VAL HG23 H 1 0.8690 0.01 . 2 . . . . . 29 VAL HG21 . 51731 1 122 . 1 . 1 29 29 VAL N N 15 123.0610 0.1 . 1 . . . . . 29 VAL N . 51731 1 123 . 1 . 1 30 30 ALA H H 1 8.4720 0.01 . 1 . . . . . 30 ALA H . 51731 1 124 . 1 . 1 30 30 ALA HA H 1 4.5090 0.01 . 1 . . . . . 30 ALA HA . 51731 1 125 . 1 . 1 30 30 ALA HB1 H 1 1.2010 0.01 . 1 . . . . . 30 ALA HB1 . 51731 1 126 . 1 . 1 30 30 ALA HB2 H 1 1.2010 0.01 . 1 . . . . . 30 ALA HB1 . 51731 1 127 . 1 . 1 30 30 ALA HB3 H 1 1.2010 0.01 . 1 . . . . . 30 ALA HB1 . 51731 1 128 . 1 . 1 30 30 ALA N N 15 130.3630 0.1 . 1 . . . . . 30 ALA N . 51731 1 129 . 1 . 1 31 31 ASN H H 1 8.1990 0.01 . 1 . . . . . 31 ASN H . 51731 1 130 . 1 . 1 31 31 ASN HA H 1 4.7330 0.01 . 1 . . . . . 31 ASN HA . 51731 1 131 . 1 . 1 31 31 ASN HB2 H 1 2.9000 0.01 . 2 . . . . . 31 ASN HB2 . 51731 1 132 . 1 . 1 31 31 ASN N N 15 121.0500 0.1 . 1 . . . . . 31 ASN N . 51731 1 133 . 1 . 1 32 32 LEU H H 1 7.8390 0.01 . 1 . . . . . 32 LEU H . 51731 1 134 . 1 . 1 32 32 LEU HA H 1 4.4670 0.01 . 1 . . . . . 32 LEU HA . 51731 1 135 . 1 . 1 32 32 LEU HB2 H 1 1.4670 0.01 . 2 . . . . . 32 LEU HB2 . 51731 1 136 . 1 . 1 32 32 LEU HG H 1 1.6700 0.01 . 1 . . . . . 32 LEU HG . 51731 1 137 . 1 . 1 32 32 LEU HD11 H 1 0.8080 0.01 . 2 . . . . . 32 LEU HD11 . 51731 1 138 . 1 . 1 32 32 LEU HD12 H 1 0.8080 0.01 . 2 . . . . . 32 LEU HD11 . 51731 1 139 . 1 . 1 32 32 LEU HD13 H 1 0.8080 0.01 . 2 . . . . . 32 LEU HD11 . 51731 1 140 . 1 . 1 32 32 LEU HD21 H 1 0.6480 0.01 . 2 . . . . . 32 LEU HD21 . 51731 1 141 . 1 . 1 32 32 LEU HD22 H 1 0.6480 0.01 . 2 . . . . . 32 LEU HD21 . 51731 1 142 . 1 . 1 32 32 LEU HD23 H 1 0.6480 0.01 . 2 . . . . . 32 LEU HD21 . 51731 1 143 . 1 . 1 32 32 LEU N N 15 119.8890 0.1 . 1 . . . . . 32 LEU N . 51731 1 144 . 1 . 1 33 33 ASP H H 1 8.4530 0.01 . 1 . . . . . 33 ASP H . 51731 1 145 . 1 . 1 33 33 ASP HA H 1 4.6720 0.01 . 1 . . . . . 33 ASP HA . 51731 1 146 . 1 . 1 33 33 ASP HB2 H 1 3.0440 0.01 . 2 . . . . . 33 ASP HB2 . 51731 1 147 . 1 . 1 33 33 ASP N N 15 124.1540 0.1 . 1 . . . . . 33 ASP N . 51731 1 148 . 1 . 1 34 34 CYS H H 1 7.9240 0.01 . 1 . . . . . 34 CYS H . 51731 1 149 . 1 . 1 34 34 CYS HA H 1 5.0880 0.01 . 1 . . . . . 34 CYS HA . 51731 1 150 . 1 . 1 34 34 CYS HB2 H 1 3.0970 0.01 . 2 . . . . . 34 CYS HB2 . 51731 1 151 . 1 . 1 34 34 CYS N N 15 123.9470 0.1 . 1 . . . . . 34 CYS N . 51731 1 152 . 1 . 1 35 35 HIS H H 1 8.2760 0.01 . 1 . . . . . 35 HIS H . 51731 1 153 . 1 . 1 35 35 HIS HA H 1 5.0360 0.01 . 1 . . . . . 35 HIS HA . 51731 1 154 . 1 . 1 35 35 HIS HB2 H 1 3.4710 0.01 . 2 . . . . . 35 HIS HB2 . 51731 1 155 . 1 . 1 35 35 HIS HE1 H 1 8.3210 0.01 . 1 . . . . . 35 HIS HE1 . 51731 1 156 . 1 . 1 35 35 HIS HE2 H 1 7.2750 0.01 . 1 . . . . . 35 HIS HE2 . 51731 1 157 . 1 . 1 35 35 HIS N N 15 117.1020 0.1 . 1 . . . . . 35 HIS N . 51731 1 158 . 1 . 1 36 36 GLY H H 1 9.0170 0.01 . 1 . . . . . 36 GLY H . 51731 1 159 . 1 . 1 36 36 GLY HA2 H 1 4.3190 0.01 . 2 . . . . . 36 GLY HA2 . 51731 1 160 . 1 . 1 36 36 GLY N N 15 109.7960 0.1 . 1 . . . . . 36 GLY N . 51731 1 161 . 1 . 1 38 38 PRO HA H 1 4.8580 0.01 . 1 . . . . . 38 PRO HA . 51731 1 162 . 1 . 1 38 38 PRO HB2 H 1 2.4330 0.01 . 2 . . . . . 38 PRO HB2 . 51731 1 163 . 1 . 1 38 38 PRO HG2 H 1 2.0200 0.01 . 2 . . . . . 38 PRO HG2 . 51731 1 164 . 1 . 1 38 38 PRO HD2 H 1 3.8930 0.01 . 2 . . . . . 38 PRO HD2 . 51731 1 165 . 1 . 1 39 39 SER H H 1 7.0460 0.01 . 1 . . . . . 39 SER H . 51731 1 166 . 1 . 1 39 39 SER HA H 1 4.4630 0.01 . 1 . . . . . 39 SER HA . 51731 1 167 . 1 . 1 39 39 SER HB2 H 1 3.6820 0.01 . 2 . . . . . 39 SER HB2 . 51731 1 168 . 1 . 1 39 39 SER N N 15 110.7870 0.1 . 1 . . . . . 39 SER N . 51731 1 169 . 1 . 1 40 40 VAL H H 1 8.3440 0.01 . 1 . . . . . 40 VAL H . 51731 1 170 . 1 . 1 40 40 VAL HA H 1 3.9940 0.01 . 1 . . . . . 40 VAL HA . 51731 1 171 . 1 . 1 40 40 VAL HB H 1 1.9110 0.01 . 1 . . . . . 40 VAL HB . 51731 1 172 . 1 . 1 40 40 VAL HG11 H 1 0.9950 0.01 . 2 . . . . . 40 VAL HG11 . 51731 1 173 . 1 . 1 40 40 VAL HG12 H 1 0.9950 0.01 . 2 . . . . . 40 VAL HG11 . 51731 1 174 . 1 . 1 40 40 VAL HG13 H 1 0.9950 0.01 . 2 . . . . . 40 VAL HG11 . 51731 1 175 . 1 . 1 40 40 VAL HG21 H 1 0.8810 0.01 . 2 . . . . . 40 VAL HG21 . 51731 1 176 . 1 . 1 40 40 VAL HG22 H 1 0.8810 0.01 . 2 . . . . . 40 VAL HG21 . 51731 1 177 . 1 . 1 40 40 VAL HG23 H 1 0.8810 0.01 . 2 . . . . . 40 VAL HG21 . 51731 1 178 . 1 . 1 40 40 VAL N N 15 125.9220 0.1 . 1 . . . . . 40 VAL N . 51731 1 179 . 1 . 1 44 44 PRO HA H 1 4.5700 0.01 . 1 . . . . . 44 PRO HA . 51731 1 180 . 1 . 1 44 44 PRO HB2 H 1 2.1970 0.01 . 2 . . . . . 44 PRO HB2 . 51731 1 181 . 1 . 1 44 44 PRO HG2 H 1 1.9890 0.01 . 2 . . . . . 44 PRO HG2 . 51731 1 182 . 1 . 1 44 44 PRO HD2 H 1 3.0040 0.01 . 2 . . . . . 44 PRO HD2 . 51731 1 183 . 1 . 1 45 45 SER H H 1 7.9940 0.01 . 1 . . . . . 45 SER H . 51731 1 184 . 1 . 1 45 45 SER HA H 1 4.1650 0.01 . 1 . . . . . 45 SER HA . 51731 1 185 . 1 . 1 45 45 SER HB2 H 1 3.8130 0.01 . 2 . . . . . 45 SER HB2 . 51731 1 186 . 1 . 1 45 45 SER N N 15 112.5350 0.1 . 1 . . . . . 45 SER N . 51731 1 187 . 1 . 1 46 46 GLN H H 1 7.7260 0.01 . 1 . . . . . 46 GLN H . 51731 1 188 . 1 . 1 46 46 GLN HA H 1 4.0460 0.01 . 1 . . . . . 46 GLN HA . 51731 1 189 . 1 . 1 46 46 GLN HB2 H 1 2.4320 0.01 . 2 . . . . . 46 GLN HB2 . 51731 1 190 . 1 . 1 46 46 GLN HG2 H 1 1.7550 0.01 . 2 . . . . . 46 GLN HG2 . 51731 1 191 . 1 . 1 46 46 GLN N N 15 127.0010 0.1 . 1 . . . . . 46 GLN N . 51731 1 192 . 1 . 1 47 47 PHE H H 1 8.6830 0.01 . 1 . . . . . 47 PHE H . 51731 1 193 . 1 . 1 47 47 PHE HA H 1 4.7760 0.01 . 1 . . . . . 47 PHE HA . 51731 1 194 . 1 . 1 47 47 PHE HB2 H 1 3.6030 0.01 . 2 . . . . . 47 PHE HB2 . 51731 1 195 . 1 . 1 47 47 PHE N N 15 125.6390 0.1 . 1 . . . . . 47 PHE N . 51731 1 196 . 1 . 1 48 48 GLN H H 1 8.0140 0.01 . 1 . . . . . 48 GLN H . 51731 1 197 . 1 . 1 48 48 GLN HA H 1 3.8730 0.01 . 1 . . . . . 48 GLN HA . 51731 1 198 . 1 . 1 48 48 GLN HB2 H 1 2.0140 0.01 . 2 . . . . . 48 GLN HB2 . 51731 1 199 . 1 . 1 48 48 GLN HG2 H 1 2.3790 0.01 . 2 . . . . . 48 GLN HG2 . 51731 1 200 . 1 . 1 48 48 GLN N N 15 119.7090 0.1 . 1 . . . . . 48 GLN N . 51731 1 201 . 1 . 1 49 49 ALA H H 1 8.2820 0.01 . 1 . . . . . 49 ALA H . 51731 1 202 . 1 . 1 49 49 ALA HA H 1 4.0360 0.01 . 1 . . . . . 49 ALA HA . 51731 1 203 . 1 . 1 49 49 ALA HB1 H 1 1.4950 0.01 . 1 . . . . . 49 ALA HB1 . 51731 1 204 . 1 . 1 49 49 ALA HB2 H 1 1.4950 0.01 . 1 . . . . . 49 ALA HB1 . 51731 1 205 . 1 . 1 49 49 ALA HB3 H 1 1.4950 0.01 . 1 . . . . . 49 ALA HB1 . 51731 1 206 . 1 . 1 49 49 ALA N N 15 121.7180 0.1 . 1 . . . . . 49 ALA N . 51731 1 207 . 1 . 1 50 50 SER H H 1 8.6990 0.01 . 1 . . . . . 50 SER H . 51731 1 208 . 1 . 1 50 50 SER HA H 1 4.2150 0.01 . 1 . . . . . 50 SER HA . 51731 1 209 . 1 . 1 50 50 SER N N 15 118.2450 0.1 . 1 . . . . . 50 SER N . 51731 1 210 . 1 . 1 51 51 CYS H H 1 7.6410 0.01 . 1 . . . . . 51 CYS H . 51731 1 211 . 1 . 1 51 51 CYS HA H 1 4.8000 0.01 . 1 . . . . . 51 CYS HA . 51731 1 212 . 1 . 1 51 51 CYS HG H 1 2.5450 0.01 . 1 . . . . . 51 CYS HG . 51731 1 213 . 1 . 1 51 51 CYS N N 15 120.0920 0.1 . 1 . . . . . 51 CYS N . 51731 1 214 . 1 . 1 52 52 VAL H H 1 8.3870 0.01 . 1 . . . . . 52 VAL H . 51731 1 215 . 1 . 1 52 52 VAL HA H 1 3.7130 0.01 . 1 . . . . . 52 VAL HA . 51731 1 216 . 1 . 1 52 52 VAL HB H 1 2.1080 0.01 . 1 . . . . . 52 VAL HB . 51731 1 217 . 1 . 1 52 52 VAL HG21 H 1 1.0800 0.01 . 2 . . . . . 52 VAL HG21 . 51731 1 218 . 1 . 1 52 52 VAL HG22 H 1 1.0800 0.01 . 2 . . . . . 52 VAL HG21 . 51731 1 219 . 1 . 1 52 52 VAL HG23 H 1 1.0800 0.01 . 2 . . . . . 52 VAL HG21 . 51731 1 220 . 1 . 1 52 52 VAL N N 15 126.1200 0.1 . 1 . . . . . 52 VAL N . 51731 1 221 . 1 . 1 53 53 ALA H H 1 7.8710 0.01 . 1 . . . . . 53 ALA H . 51731 1 222 . 1 . 1 53 53 ALA HA H 1 4.2040 0.01 . 1 . . . . . 53 ALA HA . 51731 1 223 . 1 . 1 53 53 ALA HB1 H 1 1.5390 0.01 . 1 . . . . . 53 ALA HB1 . 51731 1 224 . 1 . 1 53 53 ALA HB2 H 1 1.5390 0.01 . 1 . . . . . 53 ALA HB1 . 51731 1 225 . 1 . 1 53 53 ALA HB3 H 1 1.5390 0.01 . 1 . . . . . 53 ALA HB1 . 51731 1 226 . 1 . 1 53 53 ALA N N 15 123.1100 0.1 . 1 . . . . . 53 ALA N . 51731 1 227 . 1 . 1 54 54 ASP H H 1 7.3970 0.01 . 1 . . . . . 54 ASP H . 51731 1 228 . 1 . 1 54 54 ASP HA H 1 4.8800 0.01 . 1 . . . . . 54 ASP HA . 51731 1 229 . 1 . 1 54 54 ASP HB2 H 1 3.2650 0.01 . 2 . . . . . 54 ASP HB2 . 51731 1 230 . 1 . 1 54 54 ASP N N 15 122.2400 0.1 . 1 . . . . . 54 ASP N . 51731 1 231 . 1 . 1 55 55 GLY H H 1 7.6230 0.01 . 1 . . . . . 55 GLY H . 51731 1 232 . 1 . 1 55 55 GLY HA2 H 1 3.8340 0.01 . 2 . . . . . 55 GLY HA2 . 51731 1 233 . 1 . 1 55 55 GLY N N 15 106.7550 0.1 . 1 . . . . . 55 GLY N . 51731 1 234 . 1 . 1 56 56 GLY H H 1 8.3820 0.01 . 1 . . . . . 56 GLY H . 51731 1 235 . 1 . 1 56 56 GLY HA2 H 1 3.8910 0.01 . 2 . . . . . 56 GLY HA2 . 51731 1 236 . 1 . 1 56 56 GLY N N 15 109.6180 0.1 . 1 . . . . . 56 GLY N . 51731 1 237 . 1 . 1 57 57 ARG H H 1 6.8310 0.01 . 1 . . . . . 57 ARG H . 51731 1 238 . 1 . 1 57 57 ARG HA H 1 4.0940 0.01 . 1 . . . . . 57 ARG HA . 51731 1 239 . 1 . 1 57 57 ARG HB2 H 1 1.5990 0.01 . 2 . . . . . 57 ARG HB2 . 51731 1 240 . 1 . 1 57 57 ARG HG2 H 1 1.2800 0.01 . 2 . . . . . 57 ARG HG2 . 51731 1 241 . 1 . 1 57 57 ARG HD2 H 1 3.3170 0.01 . 2 . . . . . 57 ARG HD2 . 51731 1 242 . 1 . 1 57 57 ARG N N 15 121.8820 0.1 . 1 . . . . . 57 ARG N . 51731 1 243 . 1 . 1 58 58 SER H H 1 8.7110 0.01 . 1 . . . . . 58 SER H . 51731 1 244 . 1 . 1 58 58 SER HA H 1 4.6600 0.01 . 1 . . . . . 58 SER HA . 51731 1 245 . 1 . 1 58 58 SER HB2 H 1 3.5790 0.01 . 2 . . . . . 58 SER HB2 . 51731 1 246 . 1 . 1 58 58 SER N N 15 112.6740 0.1 . 1 . . . . . 58 SER N . 51731 1 247 . 1 . 1 59 59 ALA H H 1 8.4020 0.01 . 1 . . . . . 59 ALA H . 51731 1 248 . 1 . 1 59 59 ALA HA H 1 4.5150 0.01 . 1 . . . . . 59 ALA HA . 51731 1 249 . 1 . 1 59 59 ALA HB1 H 1 -0.0680 0.01 . 1 . . . . . 59 ALA HB1 . 51731 1 250 . 1 . 1 59 59 ALA HB2 H 1 -0.0680 0.01 . 1 . . . . . 59 ALA HB1 . 51731 1 251 . 1 . 1 59 59 ALA HB3 H 1 -0.0680 0.01 . 1 . . . . . 59 ALA HB1 . 51731 1 252 . 1 . 1 59 59 ALA N N 15 130.9140 0.1 . 1 . . . . . 59 ALA N . 51731 1 253 . 1 . 1 60 60 ARG H H 1 7.8050 0.01 . 1 . . . . . 60 ARG H . 51731 1 254 . 1 . 1 60 60 ARG HA H 1 4.2050 0.01 . 1 . . . . . 60 ARG HA . 51731 1 255 . 1 . 1 60 60 ARG HB2 H 1 1.8820 0.01 . 2 . . . . . 60 ARG HB2 . 51731 1 256 . 1 . 1 60 60 ARG HG2 H 1 1.3370 0.01 . 2 . . . . . 60 ARG HG2 . 51731 1 257 . 1 . 1 60 60 ARG N N 15 119.0380 0.1 . 1 . . . . . 60 ARG N . 51731 1 258 . 1 . 1 61 61 CYS H H 1 8.7890 0.01 . 1 . . . . . 61 CYS H . 51731 1 259 . 1 . 1 61 61 CYS HA H 1 4.9420 0.01 . 1 . . . . . 61 CYS HA . 51731 1 260 . 1 . 1 61 61 CYS HB2 H 1 3.8380 0.01 . 2 . . . . . 61 CYS HB2 . 51731 1 261 . 1 . 1 61 61 CYS N N 15 117.4320 0.1 . 1 . . . . . 61 CYS N . 51731 1 262 . 1 . 1 62 62 CYS H H 1 9.5210 0.01 . 1 . . . . . 62 CYS H . 51731 1 263 . 1 . 1 62 62 CYS HA H 1 5.6840 0.01 . 1 . . . . . 62 CYS HA . 51731 1 264 . 1 . 1 62 62 CYS HB2 H 1 2.8480 0.01 . 2 . . . . . 62 CYS HB2 . 51731 1 265 . 1 . 1 62 62 CYS N N 15 121.8340 0.1 . 1 . . . . . 62 CYS N . 51731 1 266 . 1 . 1 63 63 THR H H 1 8.8600 0.01 . 1 . . . . . 63 THR H . 51731 1 267 . 1 . 1 63 63 THR HA H 1 4.7770 0.01 . 1 . . . . . 63 THR HA . 51731 1 268 . 1 . 1 63 63 THR HB H 1 3.8660 0.01 . 1 . . . . . 63 THR HB . 51731 1 269 . 1 . 1 63 63 THR HG21 H 1 1.2330 0.01 . 1 . . . . . 63 THR HG21 . 51731 1 270 . 1 . 1 63 63 THR HG22 H 1 1.2330 0.01 . 1 . . . . . 63 THR HG21 . 51731 1 271 . 1 . 1 63 63 THR HG23 H 1 1.2330 0.01 . 1 . . . . . 63 THR HG21 . 51731 1 272 . 1 . 1 63 63 THR N N 15 120.9210 0.1 . 1 . . . . . 63 THR N . 51731 1 273 . 1 . 1 64 64 LEU H H 1 8.8400 0.01 . 1 . . . . . 64 LEU H . 51731 1 274 . 1 . 1 64 64 LEU HA H 1 5.0050 0.01 . 1 . . . . . 64 LEU HA . 51731 1 275 . 1 . 1 64 64 LEU HB2 H 1 1.7390 0.01 . 2 . . . . . 64 LEU HB2 . 51731 1 276 . 1 . 1 64 64 LEU HG H 1 1.1680 0.01 . 1 . . . . . 64 LEU HG . 51731 1 277 . 1 . 1 64 64 LEU HD11 H 1 0.3990 0.01 . 2 . . . . . 64 LEU HD11 . 51731 1 278 . 1 . 1 64 64 LEU HD12 H 1 0.3990 0.01 . 2 . . . . . 64 LEU HD11 . 51731 1 279 . 1 . 1 64 64 LEU HD13 H 1 0.3990 0.01 . 2 . . . . . 64 LEU HD11 . 51731 1 280 . 1 . 1 64 64 LEU HD21 H 1 0.7900 0.01 . 2 . . . . . 64 LEU HD21 . 51731 1 281 . 1 . 1 64 64 LEU HD22 H 1 0.7900 0.01 . 2 . . . . . 64 LEU HD21 . 51731 1 282 . 1 . 1 64 64 LEU HD23 H 1 0.7900 0.01 . 2 . . . . . 64 LEU HD21 . 51731 1 283 . 1 . 1 64 64 LEU N N 15 129.1530 0.1 . 1 . . . . . 64 LEU N . 51731 1 284 . 1 . 1 65 65 SER H H 1 9.3900 0.01 . 1 . . . . . 65 SER H . 51731 1 285 . 1 . 1 65 65 SER HA H 1 4.5750 0.01 . 1 . . . . . 65 SER HA . 51731 1 286 . 1 . 1 65 65 SER HB2 H 1 3.8900 0.01 . 2 . . . . . 65 SER HB2 . 51731 1 287 . 1 . 1 65 65 SER N N 15 118.3080 0.1 . 1 . . . . . 65 SER N . 51731 1 288 . 1 . 1 66 66 LEU H H 1 8.5830 0.01 . 1 . . . . . 66 LEU H . 51731 1 289 . 1 . 1 66 66 LEU HA H 1 4.1240 0.01 . 1 . . . . . 66 LEU HA . 51731 1 290 . 1 . 1 66 66 LEU HB2 H 1 1.7750 0.01 . 2 . . . . . 66 LEU HB2 . 51731 1 291 . 1 . 1 66 66 LEU HG H 1 1.6050 0.01 . 1 . . . . . 66 LEU HG . 51731 1 292 . 1 . 1 66 66 LEU HD11 H 1 0.9140 0.01 . 2 . . . . . 66 LEU HD11 . 51731 1 293 . 1 . 1 66 66 LEU HD12 H 1 0.9140 0.01 . 2 . . . . . 66 LEU HD11 . 51731 1 294 . 1 . 1 66 66 LEU HD13 H 1 0.9140 0.01 . 2 . . . . . 66 LEU HD11 . 51731 1 295 . 1 . 1 66 66 LEU HD21 H 1 0.7640 0.01 . 2 . . . . . 66 LEU HD21 . 51731 1 296 . 1 . 1 66 66 LEU HD22 H 1 0.7640 0.01 . 2 . . . . . 66 LEU HD21 . 51731 1 297 . 1 . 1 66 66 LEU HD23 H 1 0.7640 0.01 . 2 . . . . . 66 LEU HD21 . 51731 1 298 . 1 . 1 66 66 LEU N N 15 122.7140 0.1 . 1 . . . . . 66 LEU N . 51731 1 299 . 1 . 1 67 67 LEU H H 1 7.4020 0.01 . 1 . . . . . 67 LEU H . 51731 1 300 . 1 . 1 67 67 LEU HA H 1 4.3760 0.01 . 1 . . . . . 67 LEU HA . 51731 1 301 . 1 . 1 67 67 LEU HB2 H 1 1.7140 0.01 . 2 . . . . . 67 LEU HB2 . 51731 1 302 . 1 . 1 67 67 LEU HG H 1 1.4700 0.01 . 1 . . . . . 67 LEU HG . 51731 1 303 . 1 . 1 67 67 LEU HD11 H 1 1.1460 0.01 . 2 . . . . . 67 LEU HD11 . 51731 1 304 . 1 . 1 67 67 LEU HD12 H 1 1.1460 0.01 . 2 . . . . . 67 LEU HD11 . 51731 1 305 . 1 . 1 67 67 LEU HD13 H 1 1.1460 0.01 . 2 . . . . . 67 LEU HD11 . 51731 1 306 . 1 . 1 67 67 LEU HD21 H 1 0.8680 0.01 . 2 . . . . . 67 LEU HD21 . 51731 1 307 . 1 . 1 67 67 LEU HD22 H 1 0.8680 0.01 . 2 . . . . . 67 LEU HD21 . 51731 1 308 . 1 . 1 67 67 LEU HD23 H 1 0.8680 0.01 . 2 . . . . . 67 LEU HD21 . 51731 1 309 . 1 . 1 67 67 LEU N N 15 116.3590 0.1 . 1 . . . . . 67 LEU N . 51731 1 310 . 1 . 1 68 68 GLY H H 1 7.9800 0.01 . 1 . . . . . 68 GLY H . 51731 1 311 . 1 . 1 68 68 GLY HA2 H 1 4.1510 0.01 . 2 . . . . . 68 GLY HA2 . 51731 1 312 . 1 . 1 68 68 GLY N N 15 108.4690 0.1 . 1 . . . . . 68 GLY N . 51731 1 313 . 1 . 1 69 69 LEU H H 1 7.0930 0.01 . 1 . . . . . 69 LEU H . 51731 1 314 . 1 . 1 69 69 LEU HA H 1 4.6090 0.01 . 1 . . . . . 69 LEU HA . 51731 1 315 . 1 . 1 69 69 LEU HB2 H 1 1.5070 0.01 . 2 . . . . . 69 LEU HB2 . 51731 1 316 . 1 . 1 69 69 LEU HG H 1 1.7160 0.01 . 1 . . . . . 69 LEU HG . 51731 1 317 . 1 . 1 69 69 LEU HD11 H 1 0.8780 0.01 . 2 . . . . . 69 LEU HD11 . 51731 1 318 . 1 . 1 69 69 LEU HD12 H 1 0.8780 0.01 . 2 . . . . . 69 LEU HD11 . 51731 1 319 . 1 . 1 69 69 LEU HD13 H 1 0.8780 0.01 . 2 . . . . . 69 LEU HD11 . 51731 1 320 . 1 . 1 69 69 LEU HD21 H 1 0.4160 0.01 . 2 . . . . . 69 LEU HD21 . 51731 1 321 . 1 . 1 69 69 LEU HD22 H 1 0.4160 0.01 . 2 . . . . . 69 LEU HD21 . 51731 1 322 . 1 . 1 69 69 LEU HD23 H 1 0.4160 0.01 . 2 . . . . . 69 LEU HD21 . 51731 1 323 . 1 . 1 69 69 LEU N N 15 120.9460 0.1 . 1 . . . . . 69 LEU N . 51731 1 324 . 1 . 1 70 70 ALA H H 1 8.9650 0.01 . 1 . . . . . 70 ALA H . 51731 1 325 . 1 . 1 70 70 ALA HA H 1 4.1800 0.01 . 1 . . . . . 70 ALA HA . 51731 1 326 . 1 . 1 70 70 ALA HB1 H 1 1.2090 0.01 . 1 . . . . . 70 ALA HB1 . 51731 1 327 . 1 . 1 70 70 ALA HB2 H 1 1.2090 0.01 . 1 . . . . . 70 ALA HB1 . 51731 1 328 . 1 . 1 70 70 ALA HB3 H 1 1.2090 0.01 . 1 . . . . . 70 ALA HB1 . 51731 1 329 . 1 . 1 70 70 ALA N N 15 127.5500 0.1 . 1 . . . . . 70 ALA N . 51731 1 330 . 1 . 1 71 71 LEU H H 1 8.7900 0.01 . 1 . . . . . 71 LEU H . 51731 1 331 . 1 . 1 71 71 LEU HA H 1 4.4450 0.01 . 1 . . . . . 71 LEU HA . 51731 1 332 . 1 . 1 71 71 LEU HB2 H 1 1.5940 0.01 . 2 . . . . . 71 LEU HB2 . 51731 1 333 . 1 . 1 71 71 LEU HG H 1 1.7610 0.01 . 1 . . . . . 71 LEU HG . 51731 1 334 . 1 . 1 71 71 LEU HD11 H 1 0.8920 0.01 . 2 . . . . . 71 LEU HD11 . 51731 1 335 . 1 . 1 71 71 LEU HD12 H 1 0.8920 0.01 . 2 . . . . . 71 LEU HD11 . 51731 1 336 . 1 . 1 71 71 LEU HD13 H 1 0.8920 0.01 . 2 . . . . . 71 LEU HD11 . 51731 1 337 . 1 . 1 71 71 LEU HD21 H 1 0.4140 0.01 . 2 . . . . . 71 LEU HD21 . 51731 1 338 . 1 . 1 71 71 LEU HD22 H 1 0.4140 0.01 . 2 . . . . . 71 LEU HD21 . 51731 1 339 . 1 . 1 71 71 LEU HD23 H 1 0.4140 0.01 . 2 . . . . . 71 LEU HD21 . 51731 1 340 . 1 . 1 71 71 LEU N N 15 122.7590 0.1 . 1 . . . . . 71 LEU N . 51731 1 341 . 1 . 1 72 72 VAL H H 1 7.0000 0.01 . 1 . . . . . 72 VAL H . 51731 1 342 . 1 . 1 72 72 VAL HA H 1 4.3070 0.01 . 1 . . . . . 72 VAL HA . 51731 1 343 . 1 . 1 72 72 VAL HB H 1 2.1250 0.01 . 1 . . . . . 72 VAL HB . 51731 1 344 . 1 . 1 72 72 VAL HG11 H 1 0.6590 0.01 . 2 . . . . . 72 VAL HG11 . 51731 1 345 . 1 . 1 72 72 VAL HG12 H 1 0.6590 0.01 . 2 . . . . . 72 VAL HG11 . 51731 1 346 . 1 . 1 72 72 VAL HG13 H 1 0.6590 0.01 . 2 . . . . . 72 VAL HG11 . 51731 1 347 . 1 . 1 72 72 VAL HG21 H 1 0.9200 0.01 . 2 . . . . . 72 VAL HG21 . 51731 1 348 . 1 . 1 72 72 VAL HG22 H 1 0.9200 0.01 . 2 . . . . . 72 VAL HG21 . 51731 1 349 . 1 . 1 72 72 VAL HG23 H 1 0.9200 0.01 . 2 . . . . . 72 VAL HG21 . 51731 1 350 . 1 . 1 72 72 VAL N N 15 115.4090 0.1 . 1 . . . . . 72 VAL N . 51731 1 351 . 1 . 1 73 73 CYS H H 1 8.6890 0.01 . 1 . . . . . 73 CYS H . 51731 1 352 . 1 . 1 73 73 CYS HA H 1 5.6620 0.01 . 1 . . . . . 73 CYS HA . 51731 1 353 . 1 . 1 73 73 CYS HB2 H 1 2.9350 0.01 . 2 . . . . . 73 CYS HB2 . 51731 1 354 . 1 . 1 73 73 CYS N N 15 124.6670 0.1 . 1 . . . . . 73 CYS N . 51731 1 355 . 1 . 1 74 74 THR H H 1 9.3080 0.01 . 1 . . . . . 74 THR H . 51731 1 356 . 1 . 1 74 74 THR HA H 1 4.5320 0.01 . 1 . . . . . 74 THR HA . 51731 1 357 . 1 . 1 74 74 THR HB H 1 3.9580 0.01 . 1 . . . . . 74 THR HB . 51731 1 358 . 1 . 1 74 74 THR HG21 H 1 1.1630 0.01 . 1 . . . . . 74 THR HG21 . 51731 1 359 . 1 . 1 74 74 THR HG22 H 1 1.1630 0.01 . 1 . . . . . 74 THR HG21 . 51731 1 360 . 1 . 1 74 74 THR HG23 H 1 1.1630 0.01 . 1 . . . . . 74 THR HG21 . 51731 1 361 . 1 . 1 74 74 THR N N 15 116.6400 0.1 . 1 . . . . . 74 THR N . 51731 1 362 . 1 . 1 75 75 ASP H H 1 7.9650 0.01 . 1 . . . . . 75 ASP H . 51731 1 363 . 1 . 1 75 75 ASP HA H 1 4.9230 0.01 . 1 . . . . . 75 ASP HA . 51731 1 364 . 1 . 1 75 75 ASP HB2 H 1 2.7330 0.01 . 2 . . . . . 75 ASP HB2 . 51731 1 365 . 1 . 1 75 75 ASP N N 15 125.0120 0.1 . 1 . . . . . 75 ASP N . 51731 1 366 . 1 . 1 76 76 PRO HB2 H 1 2.5030 0.01 . 2 . . . . . 76 PRO HB2 . 51731 1 367 . 1 . 1 77 77 VAL H H 1 8.4510 0.01 . 1 . . . . . 77 VAL H . 51731 1 368 . 1 . 1 77 77 VAL HA H 1 3.8980 0.01 . 1 . . . . . 77 VAL HA . 51731 1 369 . 1 . 1 77 77 VAL HB H 1 2.0140 0.01 . 1 . . . . . 77 VAL HB . 51731 1 370 . 1 . 1 77 77 VAL HG21 H 1 1.0240 0.01 . 2 . . . . . 77 VAL HG21 . 51731 1 371 . 1 . 1 77 77 VAL HG22 H 1 1.0240 0.01 . 2 . . . . . 77 VAL HG21 . 51731 1 372 . 1 . 1 77 77 VAL HG23 H 1 1.0240 0.01 . 2 . . . . . 77 VAL HG21 . 51731 1 373 . 1 . 1 77 77 VAL N N 15 120.7950 0.1 . 1 . . . . . 77 VAL N . 51731 1 374 . 1 . 1 78 78 GLY H H 1 8.6500 0.01 . 1 . . . . . 78 GLY H . 51731 1 375 . 1 . 1 78 78 GLY HA2 H 1 4.0980 0.01 . 2 . . . . . 78 GLY HA2 . 51731 1 376 . 1 . 1 78 78 GLY N N 15 115.0110 0.1 . 1 . . . . . 78 GLY N . 51731 1 377 . 1 . 1 79 79 ILE H H 1 7.2720 0.01 . 1 . . . . . 79 ILE H . 51731 1 378 . 1 . 1 79 79 ILE HA H 1 4.0980 0.01 . 1 . . . . . 79 ILE HA . 51731 1 379 . 1 . 1 79 79 ILE HB H 1 1.7260 0.01 . 1 . . . . . 79 ILE HB . 51731 1 380 . 1 . 1 79 79 ILE HG12 H 1 1.4040 0.01 . 1 . . . . . 79 ILE HG12 . 51731 1 381 . 1 . 1 79 79 ILE HG21 H 1 1.0320 0.01 . 1 . . . . . 79 ILE HG21 . 51731 1 382 . 1 . 1 79 79 ILE HG22 H 1 1.0320 0.01 . 1 . . . . . 79 ILE HG21 . 51731 1 383 . 1 . 1 79 79 ILE HG23 H 1 1.0320 0.01 . 1 . . . . . 79 ILE HG21 . 51731 1 384 . 1 . 1 79 79 ILE HD11 H 1 0.8170 0.01 . 1 . . . . . 79 ILE HD11 . 51731 1 385 . 1 . 1 79 79 ILE HD12 H 1 0.8170 0.01 . 1 . . . . . 79 ILE HD11 . 51731 1 386 . 1 . 1 79 79 ILE HD13 H 1 0.8170 0.01 . 1 . . . . . 79 ILE HD11 . 51731 1 387 . 1 . 1 79 79 ILE N N 15 123.5950 0.1 . 1 . . . . . 79 ILE N . 51731 1 stop_ save_