data_27473 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27473 _Entry.Title ; NMR Parameters for the Short Isoform of Hypogastrura harveyi "snow flea" Antifreeze Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-05 _Entry.Accession_date 2018-05-05 _Entry.Last_release_date 2018-05-07 _Entry.Original_release_date 2018-05-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Douglas Laurents . V. . . 27473 2 Miguel Trevino . . . . 27473 3 Miguel Mompean . . . . 27473 4 David Pantoja . . . . 27473 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Consejo Superior de Investigaciones Cient ficas' . 27473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 1 27473 assigned_chemical_shifts 1 27473 coupling_constants 1 27473 heteronucl_NOEs 1 27473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 27473 '15N chemical shifts' 72 27473 '1H chemical shifts' 186 27473 'H exchange rates' 41 27473 'coupling constants' 64 27473 'heteronuclear NOE values' 59 27473 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 . . 2018-11-16 . original BMRB . 27473 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27473 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.8b05261 _Citation.PubMed_ID 30430829 _Citation.Full_citation . _Citation.Title ; The Singular NMR Fingerprint of a Polyproline II Helical Bundle. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 140 _Citation.Journal_issue 49 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 16988 _Citation.Page_last 17000 _Citation.Year 2018 _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 'Miguel Angel' Trevino M. A. . . 27473 1 2 David Pantoja-Uceda D. . . . 27473 1 3 Margarita Menendez M. . . . 27473 1 4 'M Victoria' Gomez M. V. . . 27473 1 5 Miguel Mompean M. . . . 27473 1 6 Douglas Laurents D. V. . . 27473 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '15N Protein Dynamics' 27473 1 'Conformational Stability' 27473 1 'Low Complexity Domains' 27473 1 'NMR Chemical Shifts' 27473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27473 _Assembly.ID 1 _Assembly.Name 'Hypogastrura harveyi Antifreeze Protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'Hypogastrura harveyi Antifreeze Protein' 1 $sfAFP A . yes native no no . . . 27473 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 1 1 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 27473 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 27473 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 PDB 2PNE . . X-ray 0.98 . . 27473 1 yes PDB 3BOG . . X-ray 1.2 . 'chemical protein synthesis and racemic protein crystallization' 27473 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'anti-freeze protein' 27473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sfAFP _Entity.Sf_category entity _Entity.Sf_framecode sfAFP _Entity.Entry_ID 27473 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name sfAFP _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 ; CKGADGAHGVNGCPGTAGAA GSVGGPGCDGGHGGNGGNGN PGCAGGVGGAGGASGGTGVG GRGGKGGSGTPKGADGAPGA P ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CYS . 27473 1 2 . LYS . 27473 1 3 . GLY . 27473 1 4 . ALA . 27473 1 5 . ASP . 27473 1 6 . GLY . 27473 1 7 . ALA . 27473 1 8 . HIS . 27473 1 9 . GLY . 27473 1 10 . VAL . 27473 1 11 . ASN . 27473 1 12 . GLY . 27473 1 13 . CYS . 27473 1 14 . PRO . 27473 1 15 . GLY . 27473 1 16 . THR . 27473 1 17 . ALA . 27473 1 18 . GLY . 27473 1 19 . ALA . 27473 1 20 . ALA . 27473 1 21 . GLY . 27473 1 22 . SER . 27473 1 23 . VAL . 27473 1 24 . GLY . 27473 1 25 . GLY . 27473 1 26 . PRO . 27473 1 27 . GLY . 27473 1 28 . CYS . 27473 1 29 . ASP . 27473 1 30 . GLY . 27473 1 31 . GLY . 27473 1 32 . HIS . 27473 1 33 . GLY . 27473 1 34 . GLY . 27473 1 35 . ASN . 27473 1 36 . GLY . 27473 1 37 . GLY . 27473 1 38 . ASN . 27473 1 39 . GLY . 27473 1 40 . ASN . 27473 1 41 . PRO . 27473 1 42 . GLY . 27473 1 43 . CYS . 27473 1 44 . ALA . 27473 1 45 . GLY . 27473 1 46 . GLY . 27473 1 47 . VAL . 27473 1 48 . GLY . 27473 1 49 . GLY . 27473 1 50 . ALA . 27473 1 51 . GLY . 27473 1 52 . GLY . 27473 1 53 . ALA . 27473 1 54 . SER . 27473 1 55 . GLY . 27473 1 56 . GLY . 27473 1 57 . THR . 27473 1 58 . GLY . 27473 1 59 . VAL . 27473 1 60 . GLY . 27473 1 61 . GLY . 27473 1 62 . ARG . 27473 1 63 . GLY . 27473 1 64 . GLY . 27473 1 65 . LYS . 27473 1 66 . GLY . 27473 1 67 . GLY . 27473 1 68 . SER . 27473 1 69 . GLY . 27473 1 70 . THR . 27473 1 71 . PRO . 27473 1 72 . LYS . 27473 1 73 . GLY . 27473 1 74 . ALA . 27473 1 75 . ASP . 27473 1 76 . GLY . 27473 1 77 . ALA . 27473 1 78 . PRO . 27473 1 79 . GLY . 27473 1 80 . ALA . 27473 1 81 . PRO . 27473 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 . CYS 1 1 27473 1 . LYS 2 2 27473 1 . GLY 3 3 27473 1 . ALA 4 4 27473 1 . ASP 5 5 27473 1 . GLY 6 6 27473 1 . ALA 7 7 27473 1 . HIS 8 8 27473 1 . GLY 9 9 27473 1 . VAL 10 10 27473 1 . ASN 11 11 27473 1 . GLY 12 12 27473 1 . CYS 13 13 27473 1 . PRO 14 14 27473 1 . GLY 15 15 27473 1 . THR 16 16 27473 1 . ALA 17 17 27473 1 . GLY 18 18 27473 1 . ALA 19 19 27473 1 . ALA 20 20 27473 1 . GLY 21 21 27473 1 . SER 22 22 27473 1 . VAL 23 23 27473 1 . GLY 24 24 27473 1 . GLY 25 25 27473 1 . PRO 26 26 27473 1 . GLY 27 27 27473 1 . CYS 28 28 27473 1 . ASP 29 29 27473 1 . GLY 30 30 27473 1 . GLY 31 31 27473 1 . HIS 32 32 27473 1 . GLY 33 33 27473 1 . GLY 34 34 27473 1 . ASN 35 35 27473 1 . GLY 36 36 27473 1 . GLY 37 37 27473 1 . ASN 38 38 27473 1 . GLY 39 39 27473 1 . ASN 40 40 27473 1 . PRO 41 41 27473 1 . GLY 42 42 27473 1 . CYS 43 43 27473 1 . ALA 44 44 27473 1 . GLY 45 45 27473 1 . GLY 46 46 27473 1 . VAL 47 47 27473 1 . GLY 48 48 27473 1 . GLY 49 49 27473 1 . ALA 50 50 27473 1 . GLY 51 51 27473 1 . GLY 52 52 27473 1 . ALA 53 53 27473 1 . SER 54 54 27473 1 . GLY 55 55 27473 1 . GLY 56 56 27473 1 . THR 57 57 27473 1 . GLY 58 58 27473 1 . VAL 59 59 27473 1 . GLY 60 60 27473 1 . GLY 61 61 27473 1 . ARG 62 62 27473 1 . GLY 63 63 27473 1 . GLY 64 64 27473 1 . LYS 65 65 27473 1 . GLY 66 66 27473 1 . GLY 67 67 27473 1 . SER 68 68 27473 1 . GLY 69 69 27473 1 . THR 70 70 27473 1 . PRO 71 71 27473 1 . LYS 72 72 27473 1 . GLY 73 73 27473 1 . ALA 74 74 27473 1 . ASP 75 75 27473 1 . GLY 76 76 27473 1 . ALA 77 77 27473 1 . PRO 78 78 27473 1 . GLY 79 79 27473 1 . ALA 80 80 27473 1 . PRO 81 81 27473 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27473 _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 $sfAFP . 351090 organism . 'Hypogastrura harveyi' 'Hypogastrura harveyi' . . Eukaryota Metazoa Hypogastrura harveyi . . . . . . . . . . . . . 27473 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27473 _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 $sfAFP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) SHuffle . . . . PET45b+ . . . 27473 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27473 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '85% H2O, 15% 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 'H. harveyi antifreeze protein' '[U-95% 13C; U-90% 15N]' . . 1 $sfAFP . . 0.35 . . mM 0.05 . . . 27473 1 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM .1 . . . 27473 1 3 'sodium dihydrogen phosphate' 'natural abundance' . . . . . . 5 . . mM 0.1 . . . 27473 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27473 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '85% H2O, 15% 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 'H. harveyi antifreeze protein' 'natural abundance' . . 1 $sfAFP . . 0.35 . . mM 0.05 . . . 27473 2 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 27473 2 3 'sodium dihydrogen phosphate' 'natural abundance' . . . . . . 5 . . mM 0.1 . . . 27473 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 27473 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'H. harveyi antifreeze protein' '[U-95% 13C; U-90% 15N]' . . 1 $sfAFP . . 0.35 . . mM 0.05 . . . 27473 3 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 27473 3 3 'sodium dihydrogen phosphate' 'natural abundance' . . . . . . 5 . . mM 0.1 . . . 27473 3 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 27473 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.030 0.001 M 27473 1 pH 6.13 0.01 pH 27473 1 pressure 1 . atm 27473 1 temperature 273 . K 27473 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27473 _Sample_condition_list.ID 2 _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' 0.030 0.001 M 27473 2 pH 6.13 0.01 pH 27473 2 pressure 1 . atm 27473 2 temperature 273 . K 27473 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 27473 _Sample_condition_list.ID 3 _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' 0.030 0.001 M 27473 3 pH 5.12 0.01 pH 27473 3 pressure 1 . atm 27473 3 temperature 273 . K 27473 3 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27473 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.13 _Software.DOI . _Software.Details ; NMRFAM-SPARKY 1.4NMRFAM-SPARKY citation: Bioinformatics. 2015 Apr 15; 31(8):1325-7. Epub 2014 Dec 12 NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy. Lee W, Tonelli M, Markley JL ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27473 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27473 1 stop_ save_ save_Dynamics_Center _Software.Sf_category software _Software.Sf_framecode Dynamics_Center _Software.Entry_ID 27473 _Software.ID 2 _Software.Type . _Software.Name Dynamics_Center _Software.Version 2.5.2 _Software.DOI . _Software.Details ; +49 (721) 5161 6984 Fax: +49 (721) 5161 91 6984 E-mail: nmr-support@bruker.de ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' 'WWW: http://www.bruker-biospin.com' peter.neidig@bruker.com 27473 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27473 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27473 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with triple resonance cryoprobe and Z-gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27473 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with cryoprobe and Z-gradients.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27473 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'Equipped with triple resonance cryoprobe and Z-gradients' . . 27473 1 2 spectrometer_2 Bruker Avance . 600 'Equipped with cryoprobe and Z-gradients.' . . 27473 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27473 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 27473 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 27473 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 27473 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 9 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 10 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 27473 1 11 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 12 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 27473 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27473 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27473 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27473 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27473 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27473 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27473 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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 'approximately 1 standard deviation from multiple measurements in different spectra' _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' . . . 27473 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27473 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 LYS H H 1 8.238 0.007 . 1 . . . . . 2 LYS H . 27473 1 2 . 1 1 2 2 LYS HA H 1 4.03 0.01 . 1 . . . . . 2 LYS HA . 27473 1 3 . 1 1 2 2 LYS C C 13 177.97 0.05 . 1 . . . . . 2 LYS C . 27473 1 4 . 1 1 2 2 LYS CA C 13 56.19 0.02 . 1 . . . . . 2 LYS CA . 27473 1 5 . 1 1 2 2 LYS CB C 13 32.74 0.08 . 1 . . . . . 2 LYS CB . 27473 1 6 . 1 1 2 2 LYS N N 15 119.30 0.05 . 1 . . . . . 2 LYS N . 27473 1 7 . 1 1 3 3 GLY H H 1 9.114 0.007 . 1 . . . . . 3 GLY H . 27473 1 8 . 1 1 3 3 GLY HA2 H 1 3.23 0.01 . 2 . . . . . 3 GLY HA2 . 27473 1 9 . 1 1 3 3 GLY HA3 H 1 3.83 0.01 . 2 . . . . . 3 GLY HA3 . 27473 1 10 . 1 1 3 3 GLY C C 13 173.64 0.02 . 1 . . . . . 3 GLY C . 27473 1 11 . 1 1 3 3 GLY CA C 13 44.68 0.05 . 1 . . . . . 3 GLY CA . 27473 1 12 . 1 1 3 3 GLY N N 15 110.70 0.05 . 1 . . . . . 3 GLY N . 27473 1 13 . 1 1 4 4 ALA H H 1 8.252 0.007 . 1 . . . . . 4 ALA H . 27473 1 14 . 1 1 4 4 ALA HA H 1 4.276 0.01 . 1 . . . . . 4 ALA HA . 27473 1 15 . 1 1 4 4 ALA C C 13 176.42 0.02 . 1 . . . . . 4 ALA C . 27473 1 16 . 1 1 4 4 ALA CA C 13 52.03 0.05 . 1 . . . . . 4 ALA CA . 27473 1 17 . 1 1 4 4 ALA CB C 13 19.10 0.08 . 1 . . . . . 4 ALA CB . 27473 1 18 . 1 1 4 4 ALA N N 15 126.20 0.05 . 1 . . . . . 4 ALA N . 27473 1 19 . 1 1 5 5 ASP H H 1 8.394 0.007 . 1 . . . . . 5 ASP H . 27473 1 20 . 1 1 5 5 ASP HA H 1 4.74 0.01 . 1 . . . . . 5 ASP HA . 27473 1 21 . 1 1 5 5 ASP C C 13 177.96 0.02 . 1 . . . . . 5 ASP C . 27473 1 22 . 1 1 5 5 ASP CA C 13 53.67 0.05 . 1 . . . . . 5 ASP CA . 27473 1 23 . 1 1 5 5 ASP CB C 13 41.04 0.07 . 1 . . . . . 5 ASP CB . 27473 1 24 . 1 1 5 5 ASP N N 15 119.8 0.05 . 1 . . . . . 5 ASP N . 27473 1 25 . 1 1 6 6 GLY H H 1 9.222 0.007 . 1 . . . . . 6 GLY H . 27473 1 26 . 1 1 6 6 GLY HA2 H 1 3.192 0.01 . 2 . . . . . 6 GLY HA2 . 27473 1 27 . 1 1 6 6 GLY HA3 H 1 3.748 0.01 . 2 . . . . . 6 GLY HA3 . 27473 1 28 . 1 1 6 6 GLY C C 13 173.23 0.02 . 1 . . . . . 6 GLY C . 27473 1 29 . 1 1 6 6 GLY CA C 13 44.59 0.05 . 1 . . . . . 6 GLY CA . 27473 1 30 . 1 1 6 6 GLY N N 15 108.20 0.05 . 1 . . . . . 6 GLY N . 27473 1 31 . 1 1 7 7 ALA H H 1 8.293 0.007 . 1 . . . . . 7 ALA H . 27473 1 32 . 1 1 7 7 ALA HA H 1 4.014 0.01 . 1 . . . . . 7 ALA HA . 27473 1 33 . 1 1 7 7 ALA C C 13 177.62 0.02 . 1 . . . . . 7 ALA C . 27473 1 34 . 1 1 7 7 ALA CA C 13 52.22 0.05 . 1 . . . . . 7 ALA CA . 27473 1 35 . 1 1 7 7 ALA CB C 13 19.10 0.07 . 1 . . . . . 7 ALA CB . 27473 1 36 . 1 1 7 7 ALA N N 15 125.70 0.05 . 1 . . . . . 7 ALA N . 27473 1 37 . 1 1 8 8 HIS H H 1 8.079 0.007 . 1 . . . . . 8 HIS H . 27473 1 38 . 1 1 8 8 HIS HA H 1 5.019 0.01 . 1 . . . . . 8 HIS HA . 27473 1 39 . 1 1 8 8 HIS C C 13 178.10 0.02 . 1 . . . . . 8 HIS C . 27473 1 40 . 1 1 8 8 HIS CA C 13 55.60 0.05 . 1 . . . . . 8 HIS CA . 27473 1 41 . 1 1 8 8 HIS CB C 13 31.47 0.07 . 1 . . . . . 8 HIS CB . 27473 1 42 . 1 1 8 8 HIS N N 15 120.9 0.05 . 1 . . . . . 8 HIS N . 27473 1 43 . 1 1 9 9 GLY H H 1 9.508 0.007 . 1 . . . . . 9 GLY H . 27473 1 44 . 1 1 9 9 GLY HA2 H 1 3.569 0.01 . 2 . . . . . 9 GLY HA2 . 27473 1 45 . 1 1 9 9 GLY HA3 H 1 3.948 0.01 . 2 . . . . . 9 GLY HA3 . 27473 1 46 . 1 1 9 9 GLY C C 13 172.87 0.02 . 1 . . . . . 9 GLY C . 27473 1 47 . 1 1 9 9 GLY CA C 13 44.15 0.05 . 1 . . . . . 9 GLY CA . 27473 1 48 . 1 1 9 9 GLY N N 15 109.10 0.05 . 1 . . . . . 9 GLY N . 27473 1 49 . 1 1 10 10 VAL H H 1 8.705 0.007 . 1 . . . . . 10 VAL H . 27473 1 50 . 1 1 10 10 VAL HA H 1 4.5530 0.01 . 1 . . . . . 10 VAL HA . 27473 1 51 . 1 1 10 10 VAL C C 13 175.84 0.02 . 1 . . . . . 10 VAL C . 27473 1 52 . 1 1 10 10 VAL CA C 13 60.20 0.05 . 1 . . . . . 10 VAL CA . 27473 1 53 . 1 1 10 10 VAL CB C 13 34.83 0.07 . 1 . . . . . 10 VAL CB . 27473 1 54 . 1 1 10 10 VAL N N 15 115.20 0.05 . 1 . . . . . 10 VAL N . 27473 1 55 . 1 1 11 11 ASN H H 1 8.736 0.007 . 1 . . . . . 11 ASN H . 27473 1 56 . 1 1 11 11 ASN HA H 1 5.253 0.01 . 1 . . . . . 11 ASN HA . 27473 1 57 . 1 1 11 11 ASN C C 13 176.01 0.02 . 1 . . . . . 11 ASN C . 27473 1 58 . 1 1 11 11 ASN CA C 13 52.99 0.05 . 1 . . . . . 11 ASN CA . 27473 1 59 . 1 1 11 11 ASN CB C 13 38.10 0.07 . 1 . . . . . 11 ASN CB . 27473 1 60 . 1 1 11 11 ASN N N 15 124.30 0.05 . 1 . . . . . 11 ASN N . 27473 1 61 . 1 1 12 12 GLY H H 1 7.849 0.007 . 1 . . . . . 12 GLY H . 27473 1 62 . 1 1 12 12 GLY HA2 H 1 3.926 0.01 . 2 . . . . . 12 GLY HA2 . 27473 1 63 . 1 1 12 12 GLY HA3 H 1 3.926 0.01 . 2 . . . . . 12 GLY HA3 . 27473 1 64 . 1 1 12 12 GLY C C 13 171.62 0.02 . 1 . . . . . 12 GLY C . 27473 1 65 . 1 1 12 12 GLY CA C 13 45.89 0.05 . 1 . . . . . 12 GLY CA . 27473 1 66 . 1 1 12 12 GLY N N 15 106.80 0.05 . 1 . . . . . 12 GLY N . 27473 1 67 . 1 1 13 13 CYS H H 1 8.972 0.007 . 1 . . . . . 13 CYS H . 27473 1 68 . 1 1 13 13 CYS HA H 1 5.210 0.01 . 1 . . . . . 13 CYS HA . 27473 1 69 . 1 1 13 13 CYS CA C 13 52.97 0.05 . 1 . . . . . 13 CYS CA . 27473 1 70 . 1 1 13 13 CYS N N 15 123.9 0.05 . 1 . . . . . 13 CYS N . 27473 1 71 . 1 1 14 14 PRO HA H 1 4.920 0.01 . 1 . . . . . 14 PRO HA . 27473 1 72 . 1 1 14 14 PRO C C 13 176.85 0.02 . 1 . . . . . 14 PRO C . 27473 1 73 . 1 1 14 14 PRO CA C 13 63.53 0.05 . 1 . . . . . 14 PRO CA . 27473 1 74 . 1 1 14 14 PRO CB C 13 36.69 0.07 . 1 . . . . . 14 PRO CB . 27473 1 75 . 1 1 15 15 GLY H H 1 8.259 0.008 . 1 . . . . . 15 GLY H . 27473 1 76 . 1 1 15 15 GLY HA2 H 1 4.020 0.01 . 2 . . . . . 15 GLY HA2 . 27473 1 77 . 1 1 15 15 GLY HA3 H 1 4.071 0.01 . 2 . . . . . 15 GLY HA3 . 27473 1 78 . 1 1 15 15 GLY C C 13 173.50 0.02 . 1 . . . . . 15 GLY C . 27473 1 79 . 1 1 15 15 GLY CA C 13 45.01 0.05 . 1 . . . . . 15 GLY CA . 27473 1 80 . 1 1 15 15 GLY N N 15 103.20 0.05 . 1 . . . . . 15 GLY N . 27473 1 81 . 1 1 16 16 THR H H 1 8.600 0.008 . 1 . . . . . 16 THR H . 27473 1 82 . 1 1 16 16 THR HA H 1 4.457 0.01 . 1 . . . . . 16 THR HA . 27473 1 83 . 1 1 16 16 THR C C 13 174.91 0.02 . 1 . . . . . 16 THR C . 27473 1 84 . 1 1 16 16 THR CA C 13 60.99 0.05 . 1 . . . . . 16 THR CA . 27473 1 85 . 1 1 16 16 THR CB C 13 70.67 0.07 . 1 . . . . . 16 THR CB . 27473 1 86 . 1 1 16 16 THR N N 15 111.60 0.05 . 1 . . . . . 16 THR N . 27473 1 87 . 1 1 17 17 ALA H H 1 8.547 0.008 . 1 . . . . . 17 ALA H . 27473 1 88 . 1 1 17 17 ALA HA H 1 4.685 0.01 . 1 . . . . . 17 ALA HA . 27473 1 89 . 1 1 17 17 ALA C C 13 180.28 0.02 . 1 . . . . . 17 ALA C . 27473 1 90 . 1 1 17 17 ALA CA C 13 52.26 0.05 . 1 . . . . . 17 ALA CA . 27473 1 91 . 1 1 17 17 ALA CB C 13 20.00 0.07 . 1 . . . . . 17 ALA CB . 27473 1 92 . 1 1 17 17 ALA N N 15 123.30 0.05 . 1 . . . . . 17 ALA N . 27473 1 93 . 1 1 18 18 GLY H H 1 8.925 0.008 . 1 . . . . . 18 GLY H . 27473 1 94 . 1 1 18 18 GLY HA2 H 1 3.210 0.01 . 2 . . . . . 18 GLY HA2 . 27473 1 95 . 1 1 18 18 GLY HA3 H 1 3.892 0.01 . 2 . . . . . 18 GLY HA3 . 27473 1 96 . 1 1 18 18 GLY C C 13 172.31 0.02 . 1 . . . . . 18 GLY C . 27473 1 97 . 1 1 18 18 GLY CA C 13 44.53 0.05 . 1 . . . . . 18 GLY CA . 27473 1 98 . 1 1 18 18 GLY N N 15 108.60 0.05 . 1 . . . . . 18 GLY N . 27473 1 99 . 1 1 19 19 ALA H H 1 8.401 0.008 . 1 . . . . . 19 ALA H . 27473 1 100 . 1 1 19 19 ALA HA H 1 4.409 0.01 . 1 . . . . . 19 ALA HA . 27473 1 101 . 1 1 19 19 ALA C C 13 177.76 0.02 . 1 . . . . . 19 ALA C . 27473 1 102 . 1 1 19 19 ALA CA C 13 50.93 0.05 . 1 . . . . . 19 ALA CA . 27473 1 103 . 1 1 19 19 ALA CB C 13 20.53 0.07 . 1 . . . . . 19 ALA CB . 27473 1 104 . 1 1 19 19 ALA N N 15 124.40 0.05 . 1 . . . . . 19 ALA N . 27473 1 105 . 1 1 20 20 ALA H H 1 8.584 0.008 . 1 . . . . . 20 ALA H . 27473 1 106 . 1 1 20 20 ALA HA H 1 4.759 0.01 . 1 . . . . . 20 ALA HA . 27473 1 107 . 1 1 20 20 ALA C C 13 179.64 0.02 . 1 . . . . . 20 ALA C . 27473 1 108 . 1 1 20 20 ALA CA C 13 51.93 0.05 . 1 . . . . . 20 ALA CA . 27473 1 109 . 1 1 20 20 ALA CB C 13 18.84 0.07 . 1 . . . . . 20 ALA CB . 27473 1 110 . 1 1 20 20 ALA N N 15 124.00 0.05 . 1 . . . . . 20 ALA N . 27473 1 111 . 1 1 21 21 GLY H H 1 9.07 0.008 . 1 . . . . . 21 GLY H . 27473 1 112 . 1 1 21 21 GLY HA2 H 1 3.060 0.01 . 2 . . . . . 21 GLY HA2 . 27473 1 113 . 1 1 21 21 GLY HA3 H 1 3.810 0.01 . 2 . . . . . 21 GLY HA3 . 27473 1 114 . 1 1 21 21 GLY C C 13 173.14 0.02 . 1 . . . . . 21 GLY C . 27473 1 115 . 1 1 21 21 GLY CA C 13 44.34 0.05 . 1 . . . . . 21 GLY CA . 27473 1 116 . 1 1 21 21 GLY N N 15 107.30 0.05 . 1 . . . . . 21 GLY N . 27473 1 117 . 1 1 22 22 SER H H 1 8.409 0.008 . 1 . . . . . 22 SER H . 27473 1 118 . 1 1 22 22 SER HA H 1 4.460 0.01 . 1 . . . . . 22 SER HA . 27473 1 119 . 1 1 22 22 SER C C 13 174.09 0.02 . 1 . . . . . 22 SER C . 27473 1 120 . 1 1 22 22 SER CA C 13 59.15 0.05 . 1 . . . . . 22 SER CA . 27473 1 121 . 1 1 22 22 SER CB C 13 64.31 0.07 . 1 . . . . . 22 SER CB . 27473 1 122 . 1 1 22 22 SER N N 15 116.30 0.05 . 1 . . . . . 22 SER N . 27473 1 123 . 1 1 23 23 VAL H H 1 8.4270 0.008 . 1 . . . . . 23 VAL H . 27473 1 124 . 1 1 23 23 VAL HA H 1 4.486 0.01 . 1 . . . . . 23 VAL HA . 27473 1 125 . 1 1 23 23 VAL C C 13 177.54 0.02 . 1 . . . . . 23 VAL C . 27473 1 126 . 1 1 23 23 VAL CA C 13 61.59 0.05 . 1 . . . . . 23 VAL CA . 27473 1 127 . 1 1 23 23 VAL CB C 13 32.34 0.07 . 1 . . . . . 23 VAL CB . 27473 1 128 . 1 1 23 23 VAL N N 15 124.00 0.05 . 1 . . . . . 23 VAL N . 27473 1 129 . 1 1 24 24 GLY H H 1 8.515 0.008 . 1 . . . . . 24 GLY H . 27473 1 130 . 1 1 24 24 GLY HA2 H 1 3.180 0.01 . 2 . . . . . 24 GLY HA2 . 27473 1 131 . 1 1 24 24 GLY HA3 H 1 3.980 0.01 . 2 . . . . . 24 GLY HA3 . 27473 1 132 . 1 1 24 24 GLY C C 13 173.80 0.02 . 1 . . . . . 24 GLY C . 27473 1 133 . 1 1 24 24 GLY CA C 13 46.08 0.05 . 1 . . . . . 24 GLY CA . 27473 1 134 . 1 1 24 24 GLY N N 15 112.50 0.02 . 1 . . . . . 24 GLY N . 27473 1 135 . 1 1 25 25 GLY H H 1 8.225 0.008 . 1 . . . . . 25 GLY H . 27473 1 136 . 1 1 25 25 GLY HA2 H 1 3.977 0.01 . 2 . . . . . 25 GLY HA2 . 27473 1 137 . 1 1 25 25 GLY HA3 H 1 3.977 0.01 . 2 . . . . . 25 GLY HA3 . 27473 1 138 . 1 1 25 25 GLY C C 13 173.80 0.03 . 1 . . . . . 25 GLY C . 27473 1 139 . 1 1 25 25 GLY CA C 13 44.37 0.05 . 1 . . . . . 25 GLY CA . 27473 1 140 . 1 1 25 25 GLY N N 15 108.90 0.05 . 1 . . . . . 25 GLY N . 27473 1 141 . 1 1 26 26 PRO HA H 1 4.44 0.01 . 1 . . . . . 26 PRO HA . 27473 1 142 . 1 1 26 26 PRO C C 13 177.71 0.02 . 1 . . . . . 26 PRO C . 27473 1 143 . 1 1 26 26 PRO CA C 13 63.70 0.05 . 1 . . . . . 26 PRO CA . 27473 1 144 . 1 1 26 26 PRO CB C 13 32.28 0.07 . 1 . . . . . 26 PRO CB . 27473 1 145 . 1 1 27 27 GLY H H 1 8.641 0.008 . 1 . . . . . 27 GLY H . 27473 1 146 . 1 1 27 27 GLY HA2 H 1 3.98 0.01 . 2 . . . . . 27 GLY HA2 . 27473 1 147 . 1 1 27 27 GLY HA3 H 1 3.98 0.01 . 2 . . . . . 27 GLY HA3 . 27473 1 148 . 1 1 27 27 GLY C C 13 174.49 0.02 . 1 . . . . . 27 GLY C . 27473 1 149 . 1 1 27 27 GLY CA C 13 45.41 0.02 . 1 . . . . . 27 GLY CA . 27473 1 150 . 1 1 27 27 GLY N N 15 109.50 0.05 . 1 . . . . . 27 GLY N . 27473 1 151 . 1 1 28 28 CYS H H 1 8.360 0.008 . 1 . . . . . 28 CYS H . 27473 1 152 . 1 1 28 28 CYS HA H 1 4.713 0.01 . 1 . . . . . 28 CYS HA . 27473 1 153 . 1 1 28 28 CYS C C 13 174.63 0.02 . 1 . . . . . 28 CYS C . 27473 1 154 . 1 1 28 28 CYS CA C 13 55.44 0.05 . 1 . . . . . 28 CYS CA . 27473 1 155 . 1 1 28 28 CYS CB C 13 41.09 0.07 . 1 . . . . . 28 CYS CB . 27473 1 156 . 1 1 28 28 CYS N N 15 118.60 0.05 . 1 . . . . . 28 CYS N . 27473 1 157 . 1 1 29 29 ASP H H 1 8.564 0.008 . 1 . . . . . 29 ASP H . 27473 1 158 . 1 1 29 29 ASP HA H 1 4.622 0.01 . 1 . . . . . 29 ASP HA . 27473 1 159 . 1 1 29 29 ASP C C 13 176.83 0.02 . 1 . . . . . 29 ASP C . 27473 1 160 . 1 1 29 29 ASP CA C 13 54.39 0.05 . 1 . . . . . 29 ASP CA . 27473 1 161 . 1 1 29 29 ASP CB C 13 41.33 0.07 . 1 . . . . . 29 ASP CB . 27473 1 162 . 1 1 29 29 ASP N N 15 121.80 0.05 . 1 . . . . . 29 ASP N . 27473 1 163 . 1 1 30 30 GLY H H 1 8.460 0.008 . 1 . . . . . 30 GLY H . 27473 1 164 . 1 1 30 30 GLY HA2 H 1 3.180 0.01 . 2 . . . . . 30 GLY HA2 . 27473 1 165 . 1 1 30 30 GLY HA3 H 1 3.936 0.01 . 2 . . . . . 30 GLY HA3 . 27473 1 166 . 1 1 30 30 GLY C C 13 174.40 0.02 . 1 . . . . . 30 GLY C . 27473 1 167 . 1 1 30 30 GLY CA C 13 45.70 0.05 . 1 . . . . . 30 GLY CA . 27473 1 168 . 1 1 30 30 GLY N N 15 109.80 0.05 . 1 . . . . . 30 GLY N . 27473 1 169 . 1 1 31 31 GLY H H 1 8.3920 0.008 . 1 . . . . . 31 GLY H . 27473 1 170 . 1 1 31 31 GLY HA2 H 1 3.950 0.01 . 2 . . . . . 31 GLY HA2 . 27473 1 171 . 1 1 31 31 GLY HA3 H 1 3.950 0.01 . 2 . . . . . 31 GLY HA3 . 27473 1 172 . 1 1 31 31 GLY C C 13 174.40 0.02 . 1 . . . . . 31 GLY C . 27473 1 173 . 1 1 31 31 GLY CA C 13 45.41 0.05 . 1 . . . . . 31 GLY CA . 27473 1 174 . 1 1 31 31 GLY N N 15 108.80 0.05 . 1 . . . . . 31 GLY N . 27473 1 175 . 1 1 32 32 HIS H H 1 8.400 0.008 . 1 . . . . . 32 HIS H . 27473 1 176 . 1 1 32 32 HIS HA H 1 4.734 0.01 . 1 . . . . . 32 HIS HA . 27473 1 177 . 1 1 32 32 HIS C C 13 175.09 0.02 . 1 . . . . . 32 HIS C . 27473 1 178 . 1 1 32 32 HIS CA C 13 55.46 0.05 . 1 . . . . . 32 HIS CA . 27473 1 179 . 1 1 32 32 HIS CB C 13 28.95 0.07 . 1 . . . . . 32 HIS CB . 27473 1 180 . 1 1 32 32 HIS N N 15 118.10 0.05 . 1 . . . . . 32 HIS N . 27473 1 181 . 1 1 33 33 GLY H H 1 8.374 0.008 . 1 . . . . . 33 GLY H . 27473 1 182 . 1 1 33 33 GLY HA2 H 1 3.965 0.01 . 2 . . . . . 33 GLY HA2 . 27473 1 183 . 1 1 33 33 GLY HA3 H 1 3.965 0.01 . 2 . . . . . 33 GLY HA3 . 27473 1 184 . 1 1 33 33 GLY C C 13 174.20 0.02 . 1 . . . . . 33 GLY C . 27473 1 185 . 1 1 33 33 GLY CA C 13 45.33 0.05 . 1 . . . . . 33 GLY CA . 27473 1 186 . 1 1 33 33 GLY N N 15 109.60 0.05 . 1 . . . . . 33 GLY N . 27473 1 187 . 1 1 35 35 ASN HA H 1 5.020 0.01 . 1 . . . . . 35 ASN HA . 27473 1 188 . 1 1 35 35 ASN C C 13 176.68 0.02 . 1 . . . . . 35 ASN C . 27473 1 189 . 1 1 35 35 ASN CA C 13 53.11 0.05 . 1 . . . . . 35 ASN CA . 27473 1 190 . 1 1 35 35 ASN CB C 13 37.83 0.07 . 1 . . . . . 35 ASN CB . 27473 1 191 . 1 1 36 36 GLY H H 1 9.118 0.008 . 1 . . . . . 36 GLY H . 27473 1 192 . 1 1 36 36 GLY HA2 H 1 3.377 0.01 . 2 . . . . . 36 GLY HA2 . 27473 1 193 . 1 1 36 36 GLY HA3 H 1 4.069 0.01 . 2 . . . . . 36 GLY HA3 . 27473 1 194 . 1 1 36 36 GLY C C 13 174.72 0.02 . 1 . . . . . 36 GLY C . 27473 1 195 . 1 1 36 36 GLY CA C 13 44.46 0.05 . 1 . . . . . 36 GLY CA . 27473 1 196 . 1 1 36 36 GLY N N 15 108.30 0.05 . 1 . . . . . 36 GLY N . 27473 1 197 . 1 1 37 37 GLY H H 1 9.364 0.008 . 1 . . . . . 37 GLY H . 27473 1 198 . 1 1 37 37 GLY HA2 H 1 3.494 0.01 . 2 . . . . . 37 GLY HA2 . 27473 1 199 . 1 1 37 37 GLY HA3 H 1 3.738 0.01 . 2 . . . . . 37 GLY HA3 . 27473 1 200 . 1 1 37 37 GLY C C 13 173.77 0.02 . 1 . . . . . 37 GLY C . 27473 1 201 . 1 1 37 37 GLY CA C 13 44.01 0.05 . 1 . . . . . 37 GLY CA . 27473 1 202 . 1 1 37 37 GLY N N 15 107.20 0.05 . 1 . . . . . 37 GLY N . 27473 1 203 . 1 1 38 38 ASN H H 1 8.810 0.008 . 1 . . . . . 38 ASN H . 27473 1 204 . 1 1 38 38 ASN HA H 1 5.187 0.01 . 1 . . . . . 38 ASN HA . 27473 1 205 . 1 1 38 38 ASN C C 13 176.55 0.02 . 1 . . . . . 38 ASN C . 27473 1 206 . 1 1 38 38 ASN CA C 13 52.54 0.05 . 1 . . . . . 38 ASN CA . 27473 1 207 . 1 1 38 38 ASN CB C 13 38.46 0.07 . 1 . . . . . 38 ASN CB . 27473 1 208 . 1 1 38 38 ASN N N 15 122.70 0.05 . 1 . . . . . 38 ASN N . 27473 1 209 . 1 1 39 39 GLY H H 1 9.696 0.008 . 1 . . . . . 39 GLY H . 27473 1 210 . 1 1 39 39 GLY HA2 H 1 3.209 0.01 . 2 . . . . . 39 GLY HA2 . 27473 1 211 . 1 1 39 39 GLY HA3 H 1 4.620 0.01 . 2 . . . . . 39 GLY HA3 . 27473 1 212 . 1 1 39 39 GLY C C 13 175.87 0.02 . 1 . . . . . 39 GLY C . 27473 1 213 . 1 1 39 39 GLY CA C 13 45.30 0.05 . 1 . . . . . 39 GLY CA . 27473 1 214 . 1 1 39 39 GLY N N 15 111.00 0.05 . 1 . . . . . 39 GLY N . 27473 1 215 . 1 1 40 40 ASN H H 1 8.102 0.008 . 1 . . . . . 40 ASN H . 27473 1 216 . 1 1 40 40 ASN HA H 1 4.619 0.02 . 1 . . . . . 40 ASN HA . 27473 1 217 . 1 1 40 40 ASN C C 13 171.68 0.03 . 1 . . . . . 40 ASN C . 27473 1 218 . 1 1 40 40 ASN CA C 13 51.94 0.05 . 1 . . . . . 40 ASN CA . 27473 1 219 . 1 1 40 40 ASN CB C 13 35.89 0.07 . 1 . . . . . 40 ASN CB . 27473 1 220 . 1 1 40 40 ASN N N 15 125.00 0.05 . 1 . . . . . 40 ASN N . 27473 1 221 . 1 1 41 41 PRO HA H 1 4.236 0.01 . 1 . . . . . 41 PRO HA . 27473 1 222 . 1 1 41 41 PRO C C 13 177.36 0.02 . 1 . . . . . 41 PRO C . 27473 1 223 . 1 1 41 41 PRO CA C 13 65.48 0.05 . 1 . . . . . 41 PRO CA . 27473 1 224 . 1 1 41 41 PRO CB C 13 31.39 0.07 . 1 . . . . . 41 PRO CB . 27473 1 225 . 1 1 42 42 GLY H H 1 8.557 0.008 . 1 . . . . . 42 GLY H . 27473 1 226 . 1 1 42 42 GLY HA2 H 1 3.640 0.01 . 2 . . . . . 42 GLY HA2 . 27473 1 227 . 1 1 42 42 GLY HA3 H 1 4.220 0.01 . 2 . . . . . 42 GLY HA3 . 27473 1 228 . 1 1 42 42 GLY C C 13 174.30 0.02 . 1 . . . . . 42 GLY C . 27473 1 229 . 1 1 42 42 GLY CA C 13 45.37 0.05 . 1 . . . . . 42 GLY CA . 27473 1 230 . 1 1 42 42 GLY N N 15 112.30 0.05 . 1 . . . . . 42 GLY N . 27473 1 231 . 1 1 43 43 CYS H H 1 8.616 0.008 . 1 . . . . . 43 CYS H . 27473 1 232 . 1 1 43 43 CYS HA H 1 5.013 0.01 . 1 . . . . . 43 CYS HA . 27473 1 233 . 1 1 43 43 CYS C C 13 173.64 0.02 . 1 . . . . . 43 CYS C . 27473 1 234 . 1 1 43 43 CYS CA C 13 54.94 0.05 . 1 . . . . . 43 CYS CA . 27473 1 235 . 1 1 43 43 CYS CB C 13 50.83 0.07 . 1 . . . . . 43 CYS CB . 27473 1 236 . 1 1 43 43 CYS N N 15 117.60 0.05 . 1 . . . . . 43 CYS N . 27473 1 237 . 1 1 44 44 ALA H H 1 8.809 0.008 . 1 . . . . . 44 ALA H . 27473 1 238 . 1 1 44 44 ALA HA H 1 4.300 0.01 . 1 . . . . . 44 ALA HA . 27473 1 239 . 1 1 44 44 ALA C C 13 177.42 0.02 . 1 . . . . . 44 ALA C . 27473 1 240 . 1 1 44 44 ALA CA C 13 52.02 0.05 . 1 . . . . . 44 ALA CA . 27473 1 241 . 1 1 44 44 ALA CB C 13 20.18 0.078 . 1 . . . . . 44 ALA CB . 27473 1 242 . 1 1 44 44 ALA N N 15 126.0 0.05 . 1 . . . . . 44 ALA N . 27473 1 243 . 1 1 45 45 GLY H H 1 8.038 0.008 . 1 . . . . . 45 GLY H . 27473 1 244 . 1 1 45 45 GLY HA2 H 1 3.320 0.01 . 2 . . . . . 45 GLY HA2 . 27473 1 245 . 1 1 45 45 GLY HA3 H 1 4.210 0.01 . 2 . . . . . 45 GLY HA3 . 27473 1 246 . 1 1 45 45 GLY C C 13 173.75 0.02 . 1 . . . . . 45 GLY C . 27473 1 247 . 1 1 45 45 GLY CA C 13 43.93 0.05 . 1 . . . . . 45 GLY CA . 27473 1 248 . 1 1 45 45 GLY N N 15 104.30 0.05 . 1 . . . . . 45 GLY N . 27473 1 249 . 1 1 46 46 GLY H H 1 8.912 0.008 . 1 . . . . . 46 GLY H . 27473 1 250 . 1 1 46 46 GLY HA2 H 1 3.970 0.01 . 2 . . . . . 46 GLY HA2 . 27473 1 251 . 1 1 46 46 GLY HA3 H 1 3.146 0.01 . 2 . . . . . 46 GLY HA3 . 27473 1 252 . 1 1 46 46 GLY C C 13 174.38 0.02 . 1 . . . . . 46 GLY C . 27473 1 253 . 1 1 46 46 GLY CA C 13 44.33 0.05 . 1 . . . . . 46 GLY CA . 27473 1 254 . 1 1 46 46 GLY N N 15 106.80 0.05 . 1 . . . . . 46 GLY N . 27473 1 255 . 1 1 47 47 VAL H H 1 8.525 0.008 . 1 . . . . . 47 VAL H . 27473 1 256 . 1 1 47 47 VAL HA H 1 4.558 0.01 . 1 . . . . . 47 VAL HA . 27473 1 257 . 1 1 47 47 VAL C C 13 175.72 0.02 . 1 . . . . . 47 VAL C . 27473 1 258 . 1 1 47 47 VAL CA C 13 61.37 0.05 . 1 . . . . . 47 VAL CA . 27473 1 259 . 1 1 47 47 VAL CB C 13 32.46 0.07 . 1 . . . . . 47 VAL CB . 27473 1 260 . 1 1 47 47 VAL N N 15 122.70 0.05 . 1 . . . . . 47 VAL N . 27473 1 261 . 1 1 48 48 GLY H H 1 8.647 0.008 . 1 . . . . . 48 GLY H . 27473 1 262 . 1 1 48 48 GLY HA2 H 1 3.170 0.01 . 2 . . . . . 48 GLY HA2 . 27473 1 263 . 1 1 48 48 GLY HA3 H 1 4.000 0.01 . 2 . . . . . 48 GLY HA3 . 27473 1 264 . 1 1 48 48 GLY C C 13 173.51 0.02 . 1 . . . . . 48 GLY C . 27473 1 265 . 1 1 48 48 GLY CA C 13 43.86 0.05 . 1 . . . . . 48 GLY CA . 27473 1 266 . 1 1 48 48 GLY N N 15 109.10 0.05 . 1 . . . . . 48 GLY N . 27473 1 267 . 1 1 49 49 GLY H H 1 9.412 0.008 . 1 . . . . . 49 GLY H . 27473 1 268 . 1 1 49 49 GLY HA2 H 1 3.110 0.01 . 2 . . . . . 49 GLY HA2 . 27473 1 269 . 1 1 49 49 GLY HA3 H 1 3.786 0.01 . 2 . . . . . 49 GLY HA3 . 27473 1 270 . 1 1 49 49 GLY C C 13 174.23 0.02 . 1 . . . . . 49 GLY C . 27473 1 271 . 1 1 49 49 GLY CA C 13 44.37 0.05 . 1 . . . . . 49 GLY CA . 27473 1 272 . 1 1 49 49 GLY N N 15 108.00 0.05 . 1 . . . . . 49 GLY N . 27473 1 273 . 1 1 50 50 ALA H H 1 8.741 0.008 . 1 . . . . . 50 ALA H . 27473 1 274 . 1 1 50 50 ALA HA H 1 4.746 0.01 . 1 . . . . . 50 ALA HA . 27473 1 275 . 1 1 50 50 ALA C C 13 178.17 0.02 . 1 . . . . . 50 ALA C . 27473 1 276 . 1 1 50 50 ALA CA C 13 52.03 0.05 . 1 . . . . . 50 ALA CA . 27473 1 277 . 1 1 50 50 ALA CB C 13 19.06 0.07 . 1 . . . . . 50 ALA CB . 27473 1 278 . 1 1 50 50 ALA N N 15 127.90 0.05 . 1 . . . . . 50 ALA N . 27473 1 279 . 1 1 51 51 GLY H H 1 9.024 0.008 . 1 . . . . . 51 GLY H . 27473 1 280 . 1 1 51 51 GLY HA2 H 1 3.170 0.01 . 2 . . . . . 51 GLY HA2 . 27473 1 281 . 1 1 51 51 GLY HA3 H 1 3.960 0.01 . 2 . . . . . 51 GLY HA3 . 27473 1 282 . 1 1 51 51 GLY C C 13 173.93 0.02 . 1 . . . . . 51 GLY C . 27473 1 283 . 1 1 51 51 GLY CA C 13 44.50 0.05 . 1 . . . . . 51 GLY CA . 27473 1 284 . 1 1 51 51 GLY N N 15 106.6 0.05 . 1 . . . . . 51 GLY N . 27473 1 285 . 1 1 52 52 GLY H H 1 9.297 0.008 . 1 . . . . . 52 GLY H . 27473 1 286 . 1 1 52 52 GLY HA2 H 1 3.140 0.01 . 2 . . . . . 52 GLY HA2 . 27473 1 287 . 1 1 52 52 GLY HA3 H 1 3.970 0.01 . 2 . . . . . 52 GLY HA3 . 27473 1 288 . 1 1 52 52 GLY C C 13 174.25 0.02 . 1 . . . . . 52 GLY C . 27473 1 289 . 1 1 52 52 GLY CA C 13 43.86 0.05 . 1 . . . . . 52 GLY CA . 27473 1 290 . 1 1 52 52 GLY N N 15 108.20 0.05 . 1 . . . . . 52 GLY N . 27473 1 291 . 1 1 53 53 ALA H H 1 8.486 0.008 . 1 . . . . . 53 ALA H . 27473 1 292 . 1 1 53 53 ALA HA H 1 5.023 0.01 . 1 . . . . . 53 ALA HA . 27473 1 293 . 1 1 53 53 ALA C C 13 177.26 0.02 . 1 . . . . . 53 ALA C . 27473 1 294 . 1 1 53 53 ALA CA C 13 51.82 0.05 . 1 . . . . . 53 ALA CA . 27473 1 295 . 1 1 53 53 ALA CB C 13 19.30 0.07 . 1 . . . . . 53 ALA CB . 27473 1 296 . 1 1 53 53 ALA N N 15 127.40 0.05 . 1 . . . . . 53 ALA N . 27473 1 297 . 1 1 54 54 SER H H 1 8.161 0.008 . 1 . . . . . 54 SER H . 27473 1 298 . 1 1 54 54 SER HA H 1 4.307 0.01 . 1 . . . . . 54 SER HA . 27473 1 299 . 1 1 54 54 SER C C 13 174.42 0.02 . 1 . . . . . 54 SER C . 27473 1 300 . 1 1 54 54 SER CA C 13 58.89 0.05 . 1 . . . . . 54 SER CA . 27473 1 301 . 1 1 54 54 SER CB C 13 64.67 0.07 . 1 . . . . . 54 SER CB . 27473 1 302 . 1 1 54 54 SER N N 15 115.00 0.05 . 1 . . . . . 54 SER N . 27473 1 303 . 1 1 55 55 GLY H H 1 9.097 0.008 . 1 . . . . . 55 GLY H . 27473 1 304 . 1 1 55 55 GLY HA2 H 1 4.323 0.01 . 2 . . . . . 55 GLY HA2 . 27473 1 305 . 1 1 55 55 GLY HA3 H 1 4.323 0.01 . 2 . . . . . 55 GLY HA3 . 27473 1 306 . 1 1 55 55 GLY C C 13 176.36 0.02 . 1 . . . . . 55 GLY C . 27473 1 307 . 1 1 55 55 GLY CA C 13 45.65 0.05 . 1 . . . . . 55 GLY CA . 27473 1 308 . 1 1 55 55 GLY N N 15 111.10 0.05 . 1 . . . . . 55 GLY N . 27473 1 309 . 1 1 56 56 GLY H H 1 8.108 0.008 . 1 . . . . . 56 GLY H . 27473 1 310 . 1 1 56 56 GLY HA2 H 1 3.901 0.01 . 2 . . . . . 56 GLY HA2 . 27473 1 311 . 1 1 56 56 GLY HA3 H 1 4.525 0.01 . 2 . . . . . 56 GLY HA3 . 27473 1 312 . 1 1 56 56 GLY C C 13 175.20 0.02 . 1 . . . . . 56 GLY C . 27473 1 313 . 1 1 56 56 GLY CA C 13 45.14 0.05 . 1 . . . . . 56 GLY CA . 27473 1 314 . 1 1 56 56 GLY N N 15 108.10 0.05 . 1 . . . . . 56 GLY N . 27473 1 315 . 1 1 57 57 THR H H 1 7.285 0.008 . 1 . . . . . 57 THR H . 27473 1 316 . 1 1 57 57 THR HA H 1 4.354 0.01 . 1 . . . . . 57 THR HA . 27473 1 317 . 1 1 57 57 THR C C 13 175.91 0.02 . 1 . . . . . 57 THR C . 27473 1 318 . 1 1 57 57 THR CA C 13 61.21 0.05 . 1 . . . . . 57 THR CA . 27473 1 319 . 1 1 57 57 THR CB C 13 70.72 0.07 . 1 . . . . . 57 THR CB . 27473 1 320 . 1 1 57 57 THR N N 15 107.70 0.05 . 1 . . . . . 57 THR N . 27473 1 321 . 1 1 58 58 GLY H H 1 7.834 0.008 . 1 . . . . . 58 GLY H . 27473 1 322 . 1 1 58 58 GLY HA2 H 1 4.004 0.01 . 2 . . . . . 58 GLY HA2 . 27473 1 323 . 1 1 58 58 GLY HA3 H 1 4.294 0.01 . 2 . . . . . 58 GLY HA3 . 27473 1 324 . 1 1 58 58 GLY C C 13 173.46 0.02 . 1 . . . . . 58 GLY C . 27473 1 325 . 1 1 58 58 GLY CA C 13 45.36 0.05 . 1 . . . . . 58 GLY CA . 27473 1 326 . 1 1 58 58 GLY N N 15 108.90 0.05 . 1 . . . . . 58 GLY N . 27473 1 327 . 1 1 59 59 VAL H H 1 7.772 0.008 . 1 . . . . . 59 VAL H . 27473 1 328 . 1 1 59 59 VAL HA H 1 4.184 0.01 . 1 . . . . . 59 VAL HA . 27473 1 329 . 1 1 59 59 VAL C C 13 175.72 0.02 . 1 . . . . . 59 VAL C . 27473 1 330 . 1 1 59 59 VAL CA C 13 61.95 0.05 . 1 . . . . . 59 VAL CA . 27473 1 331 . 1 1 59 59 VAL CB C 13 31.34 0.07 . 1 . . . . . 59 VAL CB . 27473 1 332 . 1 1 59 59 VAL N N 15 121.80 0.05 . 1 . . . . . 59 VAL N . 27473 1 333 . 1 1 60 60 GLY H H 1 8.520 0.008 . 1 . . . . . 60 GLY H . 27473 1 334 . 1 1 60 60 GLY HA2 H 1 3.330 0.01 . 2 . . . . . 60 GLY HA2 . 27473 1 335 . 1 1 60 60 GLY HA3 H 1 3.956 0.01 . 2 . . . . . 60 GLY HA3 . 27473 1 336 . 1 1 60 60 GLY C C 13 174.49 0.02 . 1 . . . . . 60 GLY C . 27473 1 337 . 1 1 60 60 GLY CA C 13 43.92 0.05 . 1 . . . . . 60 GLY CA . 27473 1 338 . 1 1 60 60 GLY N N 15 114.50 0.05 . 1 . . . . . 60 GLY N . 27473 1 339 . 1 1 61 61 GLY H H 1 9.141 0.008 . 1 . . . . . 61 GLY H . 27473 1 340 . 1 1 61 61 GLY HA2 H 1 3.727 0.01 . 2 . . . . . 61 GLY HA2 . 27473 1 341 . 1 1 61 61 GLY HA3 H 1 3.949 0.01 . 2 . . . . . 61 GLY HA3 . 27473 1 342 . 1 1 61 61 GLY C C 13 174.84 0.02 . 1 . . . . . 61 GLY C . 27473 1 343 . 1 1 61 61 GLY CA C 13 44.83 0.05 . 1 . . . . . 61 GLY CA . 27473 1 344 . 1 1 61 61 GLY N N 15 107.50 0.05 . 1 . . . . . 61 GLY N . 27473 1 345 . 1 1 62 62 ARG H H 1 8.364 0.008 . 1 . . . . . 62 ARG H . 27473 1 346 . 1 1 62 62 ARG HA H 1 4.374 0.01 . 1 . . . . . 62 ARG HA . 27473 1 347 . 1 1 62 62 ARG C C 13 177.77 0.02 . 1 . . . . . 62 ARG C . 27473 1 348 . 1 1 62 62 ARG CA C 13 56.41 0.05 . 1 . . . . . 62 ARG CA . 27473 1 349 . 1 1 62 62 ARG CB C 13 31.23 0.07 . 1 . . . . . 62 ARG CB . 27473 1 350 . 1 1 62 62 ARG N N 15 123.90 0.05 . 1 . . . . . 62 ARG N . 27473 1 351 . 1 1 63 63 GLY H H 1 8.735 0.008 . 1 . . . . . 63 GLY H . 27473 1 352 . 1 1 63 63 GLY HA2 H 1 3.297 0.01 . 2 . . . . . 63 GLY HA2 . 27473 1 353 . 1 1 63 63 GLY HA3 H 1 4.120 0.01 . 2 . . . . . 63 GLY HA3 . 27473 1 354 . 1 1 63 63 GLY C C 13 175.94 0.02 . 1 . . . . . 63 GLY C . 27473 1 355 . 1 1 63 63 GLY CA C 13 44.38 0.05 . 1 . . . . . 63 GLY CA . 27473 1 356 . 1 1 63 63 GLY N N 15 108.70 0.05 . 1 . . . . . 63 GLY N . 27473 1 357 . 1 1 64 64 GLY H H 1 9.507 0.008 . 1 . . . . . 64 GLY H . 27473 1 358 . 1 1 64 64 GLY HA2 H 1 3.589 0.01 . 2 . . . . . 64 GLY HA2 . 27473 1 359 . 1 1 64 64 GLY HA3 H 1 3.819 0.01 . 2 . . . . . 64 GLY HA3 . 27473 1 360 . 1 1 64 64 GLY C C 13 173.77 0.02 . 1 . . . . . 64 GLY C . 27473 1 361 . 1 1 64 64 GLY CA C 13 44.54 0.05 . 1 . . . . . 64 GLY CA . 27473 1 362 . 1 1 64 64 GLY N N 15 110.00 0.05 . 1 . . . . . 64 GLY N . 27473 1 363 . 1 1 65 65 LYS H H 1 8.611 0.008 . 1 . . . . . 65 LYS H . 27473 1 364 . 1 1 65 65 LYS HA H 1 4.427 0.01 . 1 . . . . . 65 LYS HA . 27473 1 365 . 1 1 65 65 LYS C C 13 178.15 0.02 . 1 . . . . . 65 LYS C . 27473 1 366 . 1 1 65 65 LYS CA C 13 54.54 0.05 . 1 . . . . . 65 LYS CA . 27473 1 367 . 1 1 65 65 LYS CB C 13 32.02 0.07 . 1 . . . . . 65 LYS CB . 27473 1 368 . 1 1 65 65 LYS N N 15 122.80 0.05 . 1 . . . . . 65 LYS N . 27473 1 369 . 1 1 66 66 GLY H H 1 9.406 0.008 . 1 . . . . . 66 GLY H . 27473 1 370 . 1 1 66 66 GLY HA2 H 1 3.617 0.01 . 2 . . . . . 66 GLY HA2 . 27473 1 371 . 1 1 66 66 GLY HA3 H 1 3.869 0.01 . 2 . . . . . 66 GLY HA3 . 27473 1 372 . 1 1 66 66 GLY C C 13 175.39 0.02 . 1 . . . . . 66 GLY C . 27473 1 373 . 1 1 66 66 GLY CA C 13 45.10 0.05 . 1 . . . . . 66 GLY CA . 27473 1 374 . 1 1 66 66 GLY N N 15 113.28 0.05 . 1 . . . . . 66 GLY N . 27473 1 375 . 1 1 67 67 GLY H H 1 9.277 0.008 . 1 . . . . . 67 GLY H . 27473 1 376 . 1 1 67 67 GLY HA2 H 1 3.680 0.01 . 2 . . . . . 67 GLY HA2 . 27473 1 377 . 1 1 67 67 GLY HA3 H 1 3.956 0.01 . 2 . . . . . 67 GLY HA3 . 27473 1 378 . 1 1 67 67 GLY C C 13 174.90 0.02 . 1 . . . . . 67 GLY C . 27473 1 379 . 1 1 67 67 GLY CA C 13 44.96 0.05 . 1 . . . . . 67 GLY CA . 27473 1 380 . 1 1 67 67 GLY N N 15 109.70 0.05 . 1 . . . . . 67 GLY N . 27473 1 381 . 1 1 68 68 SER H H 1 8.551 0.008 . 1 . . . . . 68 SER H . 27473 1 382 . 1 1 68 68 SER HA H 1 4.370 0.01 . 1 . . . . . 68 SER HA . 27473 1 383 . 1 1 68 68 SER C C 13 172.70 0.02 . 1 . . . . . 68 SER C . 27473 1 384 . 1 1 68 68 SER CA C 13 58.74 0.05 . 1 . . . . . 68 SER CA . 27473 1 385 . 1 1 68 68 SER CB C 13 63.91 0.07 . 1 . . . . . 68 SER CB . 27473 1 386 . 1 1 68 68 SER N N 15 117.47 0.05 . 1 . . . . . 68 SER N . 27473 1 387 . 1 1 69 69 GLY H H 1 8.087 0.008 . 1 . . . . . 69 GLY H . 27473 1 388 . 1 1 69 69 GLY HA2 H 1 4.055 0.01 . 2 . . . . . 69 GLY HA2 . 27473 1 389 . 1 1 69 69 GLY HA3 H 1 4.330 0.01 . 2 . . . . . 69 GLY HA3 . 27473 1 390 . 1 1 69 69 GLY C C 13 171.50 0.02 . 1 . . . . . 69 GLY C . 27473 1 391 . 1 1 69 69 GLY CA C 13 44.74 0.05 . 1 . . . . . 69 GLY CA . 27473 1 392 . 1 1 69 69 GLY N N 15 106.80 0.05 . 1 . . . . . 69 GLY N . 27473 1 393 . 1 1 70 70 THR H H 1 8.160 0.008 . 1 . . . . . 70 THR H . 27473 1 394 . 1 1 70 70 THR HA H 1 4.571 0.01 . 1 . . . . . 70 THR HA . 27473 1 395 . 1 1 70 70 THR C C 13 172.20 0.03 . 1 . . . . . 70 THR C . 27473 1 396 . 1 1 70 70 THR CA C 13 56.92 0.05 . 1 . . . . . 70 THR CA . 27473 1 397 . 1 1 70 70 THR CB C 13 70.65 0.07 . 1 . . . . . 70 THR CB . 27473 1 398 . 1 1 70 70 THR N N 15 114.30 0.05 . 1 . . . . . 70 THR N . 27473 1 399 . 1 1 71 71 PRO HA H 1 4.710 0.008 . 1 . . . . . 71 PRO HA . 27473 1 400 . 1 1 71 71 PRO C C 13 176.19 0.02 . 1 . . . . . 71 PRO C . 27473 1 401 . 1 1 71 71 PRO CA C 13 62.84 0.05 . 1 . . . . . 71 PRO CA . 27473 1 402 . 1 1 71 71 PRO CB C 13 34.67 0.07 . 1 . . . . . 71 PRO CB . 27473 1 403 . 1 1 72 72 LYS H H 1 8.701 0.008 . 1 . . . . . 72 LYS H . 27473 1 404 . 1 1 72 72 LYS HA H 1 4.250 0.01 . 1 . . . . . 72 LYS HA . 27473 1 405 . 1 1 72 72 LYS C C 13 177.28 0.02 . 1 . . . . . 72 LYS C . 27473 1 406 . 1 1 72 72 LYS CA C 13 56.93 0.05 . 1 . . . . . 72 LYS CA . 27473 1 407 . 1 1 72 72 LYS CB C 13 33.21 0.07 . 1 . . . . . 72 LYS CB . 27473 1 408 . 1 1 72 72 LYS N N 15 112.40 0.05 . 1 . . . . . 72 LYS N . 27473 1 409 . 1 1 73 73 GLY H H 1 8.588 0.008 . 1 . . . . . 73 GLY H . 27473 1 410 . 1 1 73 73 GLY HA2 H 1 3.190 0.01 . 2 . . . . . 73 GLY HA2 . 27473 1 411 . 1 1 73 73 GLY HA3 H 1 3.950 0.01 . 2 . . . . . 73 GLY HA3 . 27473 1 412 . 1 1 73 73 GLY C C 13 171.48 0.02 . 1 . . . . . 73 GLY C . 27473 1 413 . 1 1 73 73 GLY CA C 13 44.58 0.05 . 1 . . . . . 73 GLY CA . 27473 1 414 . 1 1 73 73 GLY N N 15 111.10 0.05 . 1 . . . . . 73 GLY N . 27473 1 415 . 1 1 74 74 ALA H H 1 8.372 0.008 . 1 . . . . . 74 ALA H . 27473 1 416 . 1 1 74 74 ALA HA H 1 4.133 0.01 . 1 . . . . . 74 ALA HA . 27473 1 417 . 1 1 74 74 ALA C C 13 177.22 0.02 . 1 . . . . . 74 ALA C . 27473 1 418 . 1 1 74 74 ALA CA C 13 52.63 0.05 . 1 . . . . . 74 ALA CA . 27473 1 419 . 1 1 74 74 ALA CB C 13 19.04 0.07 . 1 . . . . . 74 ALA CB . 27473 1 420 . 1 1 74 74 ALA N N 15 123.50 0.05 . 1 . . . . . 74 ALA N . 27473 1 421 . 1 1 75 75 ASP H H 1 8.446 0.008 . 1 . . . . . 75 ASP H . 27473 1 422 . 1 1 75 75 ASP HA H 1 5.100 0.01 . 1 . . . . . 75 ASP HA . 27473 1 423 . 1 1 75 75 ASP C C 13 178.43 0.02 . 1 . . . . . 75 ASP C . 27473 1 424 . 1 1 75 75 ASP CA C 13 53.56 0.05 . 1 . . . . . 75 ASP CA . 27473 1 425 . 1 1 75 75 ASP CB C 13 41.11 0.07 . 1 . . . . . 75 ASP CB . 27473 1 426 . 1 1 75 75 ASP N N 15 121.80 0.05 . 1 . . . . . 75 ASP N . 27473 1 427 . 1 1 76 76 GLY H H 1 9.253 0.008 . 1 . . . . . 76 GLY H . 27473 1 428 . 1 1 76 76 GLY HA2 H 1 3.173 0.01 . 2 . . . . . 76 GLY HA2 . 27473 1 429 . 1 1 76 76 GLY HA3 H 1 3.84 0.01 . 2 . . . . . 76 GLY HA3 . 27473 1 430 . 1 1 76 76 GLY C C 13 173.18 0.02 . 1 . . . . . 76 GLY C . 27473 1 431 . 1 1 76 76 GLY CA C 13 44.62 0.05 . 1 . . . . . 76 GLY CA . 27473 1 432 . 1 1 76 76 GLY N N 15 109.50 0.05 . 1 . . . . . 76 GLY N . 27473 1 433 . 1 1 77 77 ALA H H 1 8.606 0.008 . 1 . . . . . 77 ALA H . 27473 1 434 . 1 1 77 77 ALA HA H 1 4.543 0.01 . 1 . . . . . 77 ALA HA . 27473 1 435 . 1 1 77 77 ALA C C 13 174.50 0.03 . 1 . . . . . 77 ALA C . 27473 1 436 . 1 1 77 77 ALA CA C 13 50.29 0.05 . 1 . . . . . 77 ALA CA . 27473 1 437 . 1 1 77 77 ALA CB C 13 17.80 0.07 . 1 . . . . . 77 ALA CB . 27473 1 438 . 1 1 77 77 ALA N N 15 126.30 0.05 . 1 . . . . . 77 ALA N . 27473 1 439 . 1 1 78 78 PRO HA H 1 4.518 0.01 . 1 . . . . . 78 PRO HA . 27473 1 440 . 1 1 78 78 PRO C C 13 178.20 0.02 . 1 . . . . . 78 PRO C . 27473 1 441 . 1 1 78 78 PRO CA C 13 62.14 0.05 . 1 . . . . . 78 PRO CA . 27473 1 442 . 1 1 78 78 PRO CB C 13 32.42 0.07 . 1 . . . . . 78 PRO CB . 27473 1 443 . 1 1 79 79 GLY H H 1 9.139 0.008 . 1 . . . . . 79 GLY H . 27473 1 444 . 1 1 79 79 GLY HA2 H 1 3.15 0.01 . 2 . . . . . 79 GLY HA2 . 27473 1 445 . 1 1 79 79 GLY HA3 H 1 3.71 0.01 . 2 . . . . . 79 GLY HA3 . 27473 1 446 . 1 1 79 79 GLY C C 13 173.35 0.02 . 1 . . . . . 79 GLY C . 27473 1 447 . 1 1 79 79 GLY CA C 13 44.66 0.05 . 1 . . . . . 79 GLY CA . 27473 1 448 . 1 1 79 79 GLY N N 15 109.10 0.05 . 1 . . . . . 79 GLY N . 27473 1 449 . 1 1 80 80 ALA H H 1 8.317 0.008 . 1 . . . . . 80 ALA H . 27473 1 450 . 1 1 80 80 ALA HA H 1 4.454 0.01 . 1 . . . . . 80 ALA HA . 27473 1 451 . 1 1 80 80 ALA C C 13 173.70 0.03 . 1 . . . . . 80 ALA C . 27473 1 452 . 1 1 80 80 ALA CA C 13 50.71 0.05 . 1 . . . . . 80 ALA CA . 27473 1 453 . 1 1 80 80 ALA CB C 13 17.67 0.07 . 1 . . . . . 80 ALA CB . 27473 1 454 . 1 1 80 80 ALA N N 15 127.60 0.05 . 1 . . . . . 80 ALA N . 27473 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 27473 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-15N HSQC' . . . 27473 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 1 $SPARKY . . 27473 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 LYS H H 1 1 . 1 1 2 2 LYS HA H 1 1 3.73 3.63 3.83 0.1 . . . . . . . . . . . . . 27473 1 2 3JHNHA . 1 1 3 3 GLY H H 1 1 . 1 1 3 3 GLY HA H 1 1 4.85 4.75 4.95 0.1 . . . . . . . . . . . . . 27473 1 3 3JHNHA . 1 1 4 4 ALA H H 1 1 . 1 1 4 4 ALA HA H 1 1 4.18 4.08 4.28 0.1 . . . . . . . . . . . . . 27473 1 4 3JHNHA . 1 1 5 5 ASP H H 1 1 . 1 1 5 5 ASP HA H 1 1 4.81 4.71 4.91 0.1 . . . . . . . . . . . . . 27473 1 5 3JHNHA . 1 1 6 6 GLY H H 1 1 . 1 1 6 6 GLY HA H 1 1 4.62 4.52 4.72 0.1 . . . . . . . . . . . . . 27473 1 6 3JHNHA . 1 1 7 7 ALA H H 1 1 . 1 1 7 7 ALA HA H 1 1 2.21 2.11 2.31 0.1 . . . . . . . . . . . . . 27473 1 7 3JHNHA . 1 1 8 8 HIS H H 1 1 . 1 1 8 8 HIS HA H 1 1 5.11 5.01 5.21 0.1 . . . . . . . . . . . . . 27473 1 8 3JHNHA . 1 1 9 9 GLY H H 1 1 . 1 1 9 9 GLY HA H 1 1 5.88 5.78 5.98 0.1 . . . . . . . . . . . . . 27473 1 9 3JHNHA . 1 1 10 10 VAL H H 1 1 . 1 1 10 10 VAL HA H 1 1 7.96 7.86 8.06 0.1 . . . . . . . . . . . . . 27473 1 10 3JHNHA . 1 1 12 12 GLY H H 1 1 . 1 1 12 12 GLY HA H 1 1 3.01 2.91 3.11 0.1 . . . . . . . . . . . . . 27473 1 11 3JHNHA . 1 1 13 13 CYS H H 1 1 . 1 1 13 13 CYS HA H 1 1 7.35 7.25 7.45 0.1 . . . . . . . . . . . . . 27473 1 12 3JHNHA . 1 1 15 15 GLY H H 1 1 . 1 1 15 15 GLY HA H 1 1 4.57 4.47 4.67 0.1 . . . . . . . . . . . . . 27473 1 13 3JHNHA . 1 1 16 16 THR H H 1 1 . 1 1 16 16 THR HA H 1 1 5.35 5.25 5.45 0.1 . . . . . . . . . . . . . 27473 1 14 3JHNHA . 1 1 17 17 ALA H H 1 1 . 1 1 17 17 ALA HA H 1 1 2.71 2.61 2.81 0.1 . . . . . . . . . . . . . 27473 1 15 3JHNHA . 1 1 18 18 GLY H H 1 1 . 1 1 18 18 GLY HA H 1 1 4.37 4.27 4.47 0.1 . . . . . . . . . . . . . 27473 1 16 3JHNHA . 1 1 19 19 ALA H H 1 1 . 1 1 19 19 ALA HA H 1 1 5.01 4.91 5.11 0.1 . . . . . . . . . . . . . 27473 1 17 3JHNHA . 1 1 20 20 ALA H H 1 1 . 1 1 20 20 ALA HA H 1 1 3.57 3.47 3.67 0.1 . . . . . . . . . . . . . 27473 1 18 3JHNHA . 1 1 21 21 GLY H H 1 1 . 1 1 21 21 GLY HA H 1 1 3.75 3.65 3.85 0.1 . . . . . . . . . . . . . 27473 1 19 3JHNHA . 1 1 22 22 SER H H 1 1 . 1 1 22 22 SER HA H 1 1 8.32 8.22 8.42 0.1 . . . . . . . . . . . . . 27473 1 20 3JHNHA . 1 1 23 23 VAL H H 1 1 . 1 1 23 23 VAL HA H 1 1 3.90 3.80 4.00 0.1 . . . . . . . . . . . . . 27473 1 21 3JHNHA . 1 1 24 24 GLY H H 1 1 . 1 1 24 24 GLY HA H 1 1 6.36 6.26 6.46 0.1 . . . . . . . . . . . . . 27473 1 22 3JHNHA . 1 1 28 28 CYS H H 1 1 . 1 1 28 28 CYS HA H 1 1 6.33 6.23 6.24 0.1 . . . . . . . . . . . . . 27473 1 23 3JHNHA . 1 1 30 30 GLY H H 1 1 . 1 1 30 30 GLY HA H 1 1 6.91 6.81 7.01 0.1 . . . . . . . . . . . . . 27473 1 24 3JHNHA . 1 1 32 32 HIS H H 1 1 . 1 1 32 32 HIS HA H 1 1 7.19 7.09 7.29 0.1 . . . . . . . . . . . . . 27473 1 25 3JHNHA . 1 1 35 35 ASN H H 1 1 . 1 1 35 35 ASN HA H 1 1 6.56 6.46 6.66 0.1 . . . . . . . . . . . . . 27473 1 26 3JHNHA . 1 1 36 36 GLY H H 1 1 . 1 1 36 36 GLY HA H 1 1 4.24 4.14 4.34 0.1 . . . . . . . . . . . . . 27473 1 27 3JHNHA . 1 1 37 37 GLY H H 1 1 . 1 1 37 37 GLY HA H 1 1 4.03 3.93 4.13 0.1 . . . . . . . . . . . . . 27473 1 28 3JHNHA . 1 1 38 38 ASN H H 1 1 . 1 1 38 38 ASN HA H 1 1 5.70 5.60 5.80 0.1 . . . . . . . . . . . . . 27473 1 29 3JHNHA . 1 1 39 39 GLY H H 1 1 . 1 1 39 39 GLY HA H 1 1 5.51 5.41 5.61 0.1 . . . . . . . . . . . . . 27473 1 30 3JHNHA . 1 1 40 40 ASN H H 1 1 . 1 1 40 40 ASN HA H 1 1 4.97 4.87 4.97 0.1 . . . . . . . . . . . . . 27473 1 31 3JHNHA . 1 1 42 42 GLY H H 1 1 . 1 1 42 42 GLY HA H 1 1 5.20 5.10 5.30 0.1 . . . . . . . . . . . . . 27473 1 32 3JHNHA . 1 1 43 43 CYS H H 1 1 . 1 1 43 43 CYS HA H 1 1 3.73 3.63 3.83 0.1 . . . . . . . . . . . . . 27473 1 33 3JHNHA . 1 1 44 44 ALA H H 1 1 . 1 1 44 44 ALA HA H 1 1 3.68 3.58 3.78 0.1 . . . . . . . . . . . . . 27473 1 34 3JHNHA . 1 1 45 45 GLY H H 1 1 . 1 1 45 45 GLY HA H 1 1 5.91 5.81 6.01 0.1 . . . . . . . . . . . . . 27473 1 35 3JHNHA . 1 1 46 46 GLY H H 1 1 . 1 1 46 46 GLY HA H 1 1 4.88 4.78 4.98 0.1 . . . . . . . . . . . . . 27473 1 36 3JHNHA . 1 1 47 47 VAL H H 1 1 . 1 1 47 47 VAL HA H 1 1 3.85 3.75 3.95 0.1 . . . . . . . . . . . . . 27473 1 37 3JHNHA . 1 1 48 48 GLY H H 1 1 . 1 1 48 48 GLY HA H 1 1 4.72 4.62 4.82 0.1 . . . . . . . . . . . . . 27473 1 38 3JHNHA . 1 1 49 49 GLY H H 1 1 . 1 1 49 49 GLY HA H 1 1 3.69 3.59 3.79 0.1 . . . . . . . . . . . . . 27473 1 39 3JHNHA . 1 1 50 50 ALA H H 1 1 . 1 1 50 50 ALA HA H 1 1 3.00 2.90 3.10 0.1 . . . . . . . . . . . . . 27473 1 40 3JHNHA . 1 1 51 51 GLY H H 1 1 . 1 1 51 51 GLY HA H 1 1 3.21 3.11 3.31 0.1 . . . . . . . . . . . . . 27473 1 41 3JHNHA . 1 1 52 52 GLY H H 1 1 . 1 1 52 52 GLY HA H 1 1 5.25 5.15 5.35 0.1 . . . . . . . . . . . . . 27473 1 42 3JHNHA . 1 1 53 53 ALA H H 1 1 . 1 1 53 53 ALA HA H 1 1 3.18 3.08 3.28 0.1 . . . . . . . . . . . . . 27473 1 43 3JHNHA . 1 1 54 54 SER H H 1 1 . 1 1 54 54 SER HA H 1 1 4.27 4.17 4.37 0.1 . . . . . . . . . . . . . 27473 1 44 3JHNHA . 1 1 55 55 GLY H H 1 1 . 1 1 55 55 GLY HA H 1 1 5.86 5.76 5.96 0.1 . . . . . . . . . . . . . 27473 1 45 3JHNHA . 1 1 56 56 GLY H H 1 1 . 1 1 56 56 GLY HA H 1 1 7.74 7.64 7.84 0.1 . . . . . . . . . . . . . 27473 1 46 3JHNHA . 1 1 57 57 THR H H 1 1 . 1 1 57 57 THR HA H 1 1 7.72 7.62 7.82 0.1 . . . . . . . . . . . . . 27473 1 47 3JHNHA . 1 1 58 58 GLY H H 1 1 . 1 1 58 58 GLY HA H 1 1 6.61 6.51 6.71 0.1 . . . . . . . . . . . . . 27473 1 48 3JHNHA . 1 1 59 59 VAL H H 1 1 . 1 1 59 59 VAL HA H 1 1 8.53 8.43 8.63 0.1 . . . . . . . . . . . . . 27473 1 49 3JHNHA . 1 1 60 60 GLY H H 1 1 . 1 1 60 60 GLY HA H 1 1 6.16 6.06 6.26 0.1 . . . . . . . . . . . . . 27473 1 50 3JHNHA . 1 1 61 61 GLY H H 1 1 . 1 1 61 61 GLY HA H 1 1 3.94 3.84 4.04 0.1 . . . . . . . . . . . . . 27473 1 51 3JHNHA . 1 1 63 63 GLY H H 1 1 . 1 1 63 63 GLY HA H 1 1 5.41 5.31 5.21 0.1 . . . . . . . . . . . . . 27473 1 52 3JHNHA . 1 1 64 64 GLY H H 1 1 . 1 1 64 64 GLY HA H 1 1 5.48 5.38 5.58 0.1 . . . . . . . . . . . . . 27473 1 53 3JHNHA . 1 1 65 65 LYS H H 1 1 . 1 1 65 65 LYS HA H 1 1 5.87 5.77 5.97 0.1 . . . . . . . . . . . . . 27473 1 54 3JHNHA . 1 1 66 66 GLY H H 1 1 . 1 1 66 66 GLY HA H 1 1 5.66 5.56 5.76 0.1 . . . . . . . . . . . . . 27473 1 55 3JHNHA . 1 1 67 67 GLY H H 1 1 . 1 1 67 67 GLY HA H 1 1 3.65 3.55 3.75 0.1 . . . . . . . . . . . . . 27473 1 56 3JHNHA . 1 1 68 68 SER H H 1 1 . 1 1 68 68 SER HA H 1 1 5.60 5.50 5.70 0.1 . . . . . . . . . . . . . 27473 1 57 3JHNHA . 1 1 69 69 GLY H H 1 1 . 1 1 69 69 GLY HA H 1 1 4.90 4.80 5.00 0.1 . . . . . . . . . . . . . 27473 1 58 3JHNHA . 1 1 70 70 THR H H 1 1 . 1 1 70 70 THR HA H 1 1 8.39 8.29 8.49 0.1 . . . . . . . . . . . . . 27473 1 59 3JHNHA . 1 1 72 72 LYS H H 1 1 . 1 1 72 72 LYS HA H 1 1 5.34 5.24 5.44 0.1 . . . . . . . . . . . . . 27473 1 60 3JHNHA . 1 1 74 74 ALA H H 1 1 . 1 1 74 74 ALA HA H 1 1 3.16 3.06 3.26 0.1 . . . . . . . . . . . . . 27473 1 61 3JHNHA . 1 1 75 75 ASP H H 1 1 . 1 1 75 75 ASP HA H 1 1 3.89 3.79 3.99 0.1 . . . . . . . . . . . . . 27473 1 62 3JHNHA . 1 1 77 77 ALA H H 1 1 . 1 1 77 77 ALA HA H 1 1 3.43 3.33 3.53 0.1 . . . . . . . . . . . . . 27473 1 63 3JHNHA . 1 1 79 79 GLY H H 1 1 . 1 1 79 79 GLY HA H 1 1 4.28 4.18 4.38 0.1 . . . . . . . . . . . . . 27473 1 64 3JHNHA . 1 1 80 80 ALA H H 1 1 . 1 1 80 80 ALA HA H 1 1 2.46 2.34 2.56 0.1 . . . . . . . . . . . . . 27473 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_list_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_1 _H_exch_rate_list.Entry_ID 27473 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 3 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_3 _H_exch_rate_list.Val_units min _H_exch_rate_list.Details 'The values listed are relaxation times (which is = 1 / rate).' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 3 '2D 1H-15N HSQC' . . . 27473 1 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 2 $Dynamics_Center . . 27473 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 3 3 GLY H H 1 5410 . . 1560 . . . . . 27473 1 2 . 1 1 4 4 ALA H H 1 256 . . 35 . . . . . 27473 1 3 . 1 1 6 6 GLY H H 1 8110 . . 2750 . . . . . 27473 1 4 . 1 1 9 9 GLY H H 1 5208 . . 1600 . . . . . 27473 1 5 . 1 1 10 10 VAL H H 1 131 . . 91 . . . . . 27473 1 6 . 1 1 12 12 GLY H H 1 10200 . . 2600 . . . . . 27473 1 7 . 1 1 15 15 GLY H H 1 10800 . . 4630 . . . . . 27473 1 8 . 1 1 16 16 THR H H 1 12900 . . 4140 . . . . . 27473 1 9 . 1 1 18 18 GLY H H 1 10000 . . 5100 . . . . . 27473 1 10 . 1 1 21 21 GLY H H 1 24100 . . 30000 . . . . . 27473 1 11 . 1 1 24 24 GLY H H 1 4290 . . 2100 . . . . . 27473 1 12 . 1 1 36 36 GLY H H 1 8010 . . 3100 . . . . . 27473 1 13 . 1 1 37 37 GLY H H 1 10200 . . 2530 . . . . . 27473 1 14 . 1 1 38 38 ASN H H 1 81 . . 90 . . . . . 27473 1 15 . 1 1 39 39 GLY H H 1 6622 . . 2000 . . . . . 27473 1 16 . 1 1 40 40 ASN H H 1 2580 . . 930 . . . . . 27473 1 17 . 1 1 43 43 CYS H H 1 4330 . . 719 . . . . . 27473 1 18 . 1 1 45 45 GLY H H 1 7270 . . 3600 . . . . . 27473 1 19 . 1 1 46 46 GLY H H 1 10100 . . 4895 . . . . . 27473 1 20 . 1 1 47 47 VAL H H 1 550 . . 315 . . . . . 27473 1 21 . 1 1 48 48 GLY H H 1 8680 . . 3600 . . . . . 27473 1 22 . 1 1 49 49 GLY H H 1 8560 . . 8424 . . . . . 27473 1 23 . 1 1 50 50 ALA H H 1 309 . . 62 . . . . . 27473 1 24 . 1 1 51 51 GLY H H 1 7040 . . 2900 . . . . . 27473 1 25 . 1 1 52 52 GLY H H 1 9900 . . 4900 . . . . . 27473 1 26 . 1 1 53 53 ALA H H 1 340 . . 71 . . . . . 27473 1 27 . 1 1 54 54 SER H H 1 1060 . . 307 . . . . . 27473 1 28 . 1 1 55 55 GLY H H 1 1720 . . 2000 . . . . . 27473 1 29 . 1 1 59 59 VAL H H 1 286 . . 112 . . . . . 27473 1 30 . 1 1 61 61 GLY H H 1 6110 . . 3009 . . . . . 27473 1 31 . 1 1 62 62 ARG H H 1 9080 . . 2010 . . . . . 27473 1 32 . 1 1 63 63 GLY H H 1 223 . . 73 . . . . . 27473 1 33 . 1 1 64 64 GLY H H 1 7670 . . 5800 . . . . . 27473 1 34 . 1 1 65 65 LYS H H 1 550 . . 107 . . . . . 27473 1 35 . 1 1 66 66 GLY H H 1 5680 . . 1800 . . . . . 27473 1 36 . 1 1 67 67 GLY H H 1 5990 . . 1100 . . . . . 27473 1 37 . 1 1 70 70 THR H H 1 2800 . . 790 . . . . . 27473 1 38 . 1 1 76 76 GLY H H 1 4300 . . 600 . . . . . 27473 1 39 . 1 1 77 77 ALA H H 1 234 . . 34 . . . . . 27473 1 40 . 1 1 79 79 GLY H H 1 826 . . 120 . . . . . 27473 1 41 . 1 1 80 80 ALA H H 1 122 . . 65 . . . . . 27473 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 27473 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 3 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1.00 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details 'The 180 pulse for 1H saturation is used for the 15N-{1H}NOE experiment used to gauge ps-ns protein dynamics.' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '2D 1H-15N HSQC' . . . 27473 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLY N N 15 . 1 1 3 3 GLY H H 1 0.756 0.022 . . . . . . . . . . 27473 1 2 . 1 1 4 4 ALA N N 15 . 1 1 4 4 ALA H H 1 0.790 0.020 . . . . . . . . . . 27473 1 3 . 1 1 5 5 ASP N N 15 . 1 1 5 5 ASP H H 1 0.766 0.018 . . . . . . . . . . 27473 1 4 . 1 1 6 6 GLY N N 15 . 1 1 6 6 GLY H H 1 0.803 0.027 . . . . . . . . . . 27473 1 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.814 0.027 . . . . . . . . . . 27473 1 6 . 1 1 8 8 HIS N N 15 . 1 1 8 8 HIS H H 1 0.757 0.022 . . . . . . . . . . 27473 1 7 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 0.776 0.034 . . . . . . . . . . 27473 1 8 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.796 0.027 . . . . . . . . . . 27473 1 9 . 1 1 11 11 ASN N N 15 . 1 1 11 11 ASN H H 1 0.745 0.005 . . . . . . . . . . 27473 1 10 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.735 0.015 . . . . . . . . . . 27473 1 11 . 1 1 13 13 CYS N N 15 . 1 1 13 13 CYS H H 1 0.683 0.075 . . . . . . . . . . 27473 1 12 . 1 1 15 15 GLY N N 15 . 1 1 15 15 GLY H H 1 0.792 0.030 . . . . . . . . . . 27473 1 13 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.795 0.020 . . . . . . . . . . 27473 1 14 . 1 1 18 18 GLY N N 15 . 1 1 18 18 GLY H H 1 0.790 0.028 . . . . . . . . . . 27473 1 15 . 1 1 20 20 ALA N N 15 . 1 1 20 20 ALA H H 1 0.848 0.018 . . . . . . . . . . 27473 1 16 . 1 1 21 21 GLY N N 15 . 1 1 21 21 GLY H H 1 0.784 0.031 . . . . . . . . . . 27473 1 17 . 1 1 22 22 SER N N 15 . 1 1 22 22 SER H H 1 0.852 0.034 . . . . . . . . . . 27473 1 18 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.821 0.046 . . . . . . . . . . 27473 1 19 . 1 1 28 28 CYS N N 15 . 1 1 28 28 CYS H H 1 0.652 0.040 . . . . . . . . . . 27473 1 20 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 0.626 0.008 . . . . . . . . . . 27473 1 21 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.628 0.008 . . . . . . . . . . 27473 1 22 . 1 1 32 32 HIS N N 15 . 1 1 32 32 HIS H H 1 0.492 0.037 . . . . . . . . . . 27473 1 23 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.497 0.048 . . . . . . . . . . 27473 1 24 . 1 1 36 36 GLY N N 15 . 1 1 36 36 GLY H H 1 0.818 0.028 . . . . . . . . . . 27473 1 25 . 1 1 37 37 GLY N N 15 . 1 1 37 37 GLY H H 1 0.888 0.054 . . . . . . . . . . 27473 1 26 . 1 1 38 38 ASN N N 15 . 1 1 38 38 ASN H H 1 0.819 0.02 . . . . . . . . . . 27473 1 27 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.738 0.032 . . . . . . . . . . 27473 1 28 . 1 1 40 40 ASN N N 15 . 1 1 40 40 ASN H H 1 0.758 0.038 . . . . . . . . . . 27473 1 29 . 1 1 43 43 CYS N N 15 . 1 1 43 43 CYS H H 1 0.766 0.015 . . . . . . . . . . 27473 1 30 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.781 0.022 . . . . . . . . . . 27473 1 31 . 1 1 45 45 GLY N N 15 . 1 1 45 45 GLY H H 1 0.757 0.026 . . . . . . . . . . 27473 1 32 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.766 0.025 . . . . . . . . . . 27473 1 33 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.844 0.021 . . . . . . . . . . 27473 1 34 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.788 0.032 . . . . . . . . . . 27473 1 35 . 1 1 50 50 ALA N N 15 . 1 1 50 50 ALA H H 1 0.799 0.020 . . . . . . . . . . 27473 1 36 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 0.805 0.030 . . . . . . . . . . 27473 1 37 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.847 0.034 . . . . . . . . . . 27473 1 38 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.852 0.025 . . . . . . . . . . 27473 1 39 . 1 1 54 54 SER N N 15 . 1 1 54 54 SER H H 1 0.789 0.035 . . . . . . . . . . 27473 1 40 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.794 0.043 . . . . . . . . . . 27473 1 41 . 1 1 56 56 GLY N N 15 . 1 1 56 56 GLY H H 1 0.761 0.041 . . . . . . . . . . 27473 1 42 . 1 1 57 57 THR N N 15 . 1 1 57 57 THR H H 1 0.805 0.048 . . . . . . . . . . 27473 1 43 . 1 1 58 58 GLY N N 15 . 1 1 58 58 GLY H H 1 0.838 0.040 . . . . . . . . . . 27473 1 44 . 1 1 59 59 VAL N N 15 . 1 1 59 59 VAL H H 1 0.795 0.045 . . . . . . . . . . 27473 1 45 . 1 1 60 60 GLY N N 15 . 1 1 60 60 GLY H H 1 0.769 0.030 . . . . . . . . . . 27473 1 46 . 1 1 61 61 GLY N N 15 . 1 1 61 61 GLY H H 1 0.825 0.030 . . . . . . . . . . 27473 1 47 . 1 1 63 63 GLY N N 15 . 1 1 63 63 GLY H H 1 0.768 0.031 . . . . . . . . . . 27473 1 48 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.862 0.045 . . . . . . . . . . 27473 1 49 . 1 1 65 65 LYS N N 15 . 1 1 65 65 LYS H H 1 0.798 0.028 . . . . . . . . . . 27473 1 50 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.841 0.035 . . . . . . . . . . 27473 1 51 . 1 1 67 67 GLY N N 15 . 1 1 67 67 GLY H H 1 0.813 0.025 . . . . . . . . . . 27473 1 52 . 1 1 68 68 SER N N 15 . 1 1 68 68 SER H H 1 0.720 0.010 . . . . . . . . . . 27473 1 53 . 1 1 69 69 GLY N N 15 . 1 1 69 69 GLY H H 1 0.784 0.020 . . . . . . . . . . 27473 1 54 . 1 1 70 70 THR N N 15 . 1 1 70 70 THR H H 1 0.764 0.022 . . . . . . . . . . 27473 1 55 . 1 1 74 74 ALA N N 15 . 1 1 74 74 ALA H H 1 0.785 0.025 . . . . . . . . . . 27473 1 56 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.844 0.031 . . . . . . . . . . 27473 1 57 . 1 1 77 77 ALA N N 15 . 1 1 77 77 ALA H H 1 0.785 0.017 . . . . . . . . . . 27473 1 58 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.833 0.028 . . . . . . . . . . 27473 1 59 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.769 0.023 . . . . . . . . . . 27473 1 stop_ save_