data_30875 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30875 _Entry.Title ; Ara h 1 leader sequence, Ara h 1.0101 (25-83) A25G ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-03 _Entry.Accession_date 2021-03-03 _Entry.Last_release_date 2021-03-26 _Entry.Original_release_date 2021-03-26 _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 NMR' _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 G. Mueller G. . . . 30875 2 R. London R. . . . 30875 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ALLERGEN . 30875 'Peanut Allergen' . 30875 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30875 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 168 30875 '15N chemical shifts' 48 30875 '1H chemical shifts' 277 30875 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-28 2021-03-03 update BMRB 'update entry citation' 30875 1 . . 2022-03-04 2021-03-03 original author 'original release' 30875 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LXK 'BMRB Entry Tracking System' 30875 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30875 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35139305 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure, Immunogenicity, and IgE Cross-Reactivity among Walnut and Peanut Vicilin-Buried Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Agric. Food Chem.' _Citation.Journal_name_full 'Journal of agricultural and food chemistry' _Citation.Journal_volume 70 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5118 _Citation.Journal_CSD 0353 _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 2389 _Citation.Page_last 2400 _Citation.Year 2022 _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 Alexander Foo . . . . 30875 1 2 Jacqueline Nesbit J. B. . . 30875 1 3 Stephen Gipson . . . . 30875 1 4 Hsiaopo Cheng H. . . . 30875 1 5 Pierre Bushel P. . . . 30875 1 6 Eugene DeRose E. F. . . 30875 1 7 Catherine Schein C. H. . . 30875 1 8 Suzanne Teuber S. S. . . 30875 1 9 Barry Hurlburt B. K. . . 30875 1 10 Soheila Maleki S. J. . . 30875 1 11 Geoffrey Mueller G. A. . . 30875 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30875 _Assembly.ID 1 _Assembly.Name 'Allergen Ara h 1, clone P41B' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30875 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 14 14 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 30875 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 30875 1 3 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 30875 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30875 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GKSSPYQKKTENPCAQRCLQ SCQQEPDDLKQKACESRCTK LEYDPRCVYDPRGHTGTTN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Leader sequence, residues 25-83' _Entity.Mutation A25G _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6733.499 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Allergen Ara h I' common 30875 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 25 GLY . 30875 1 2 26 LYS . 30875 1 3 27 SER . 30875 1 4 28 SER . 30875 1 5 29 PRO . 30875 1 6 30 TYR . 30875 1 7 31 GLN . 30875 1 8 32 LYS . 30875 1 9 33 LYS . 30875 1 10 34 THR . 30875 1 11 35 GLU . 30875 1 12 36 ASN . 30875 1 13 37 PRO . 30875 1 14 38 CYS . 30875 1 15 39 ALA . 30875 1 16 40 GLN . 30875 1 17 41 ARG . 30875 1 18 42 CYS . 30875 1 19 43 LEU . 30875 1 20 44 GLN . 30875 1 21 45 SER . 30875 1 22 46 CYS . 30875 1 23 47 GLN . 30875 1 24 48 GLN . 30875 1 25 49 GLU . 30875 1 26 50 PRO . 30875 1 27 51 ASP . 30875 1 28 52 ASP . 30875 1 29 53 LEU . 30875 1 30 54 LYS . 30875 1 31 55 GLN . 30875 1 32 56 LYS . 30875 1 33 57 ALA . 30875 1 34 58 CYS . 30875 1 35 59 GLU . 30875 1 36 60 SER . 30875 1 37 61 ARG . 30875 1 38 62 CYS . 30875 1 39 63 THR . 30875 1 40 64 LYS . 30875 1 41 65 LEU . 30875 1 42 66 GLU . 30875 1 43 67 TYR . 30875 1 44 68 ASP . 30875 1 45 69 PRO . 30875 1 46 70 ARG . 30875 1 47 71 CYS . 30875 1 48 72 VAL . 30875 1 49 73 TYR . 30875 1 50 74 ASP . 30875 1 51 75 PRO . 30875 1 52 76 ARG . 30875 1 53 77 GLY . 30875 1 54 78 HIS . 30875 1 55 79 THR . 30875 1 56 80 GLY . 30875 1 57 81 THR . 30875 1 58 82 THR . 30875 1 59 83 ASN . 30875 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30875 1 . LYS 2 2 30875 1 . SER 3 3 30875 1 . SER 4 4 30875 1 . PRO 5 5 30875 1 . TYR 6 6 30875 1 . GLN 7 7 30875 1 . LYS 8 8 30875 1 . LYS 9 9 30875 1 . THR 10 10 30875 1 . GLU 11 11 30875 1 . ASN 12 12 30875 1 . PRO 13 13 30875 1 . CYS 14 14 30875 1 . ALA 15 15 30875 1 . GLN 16 16 30875 1 . ARG 17 17 30875 1 . CYS 18 18 30875 1 . LEU 19 19 30875 1 . GLN 20 20 30875 1 . SER 21 21 30875 1 . CYS 22 22 30875 1 . GLN 23 23 30875 1 . GLN 24 24 30875 1 . GLU 25 25 30875 1 . PRO 26 26 30875 1 . ASP 27 27 30875 1 . ASP 28 28 30875 1 . LEU 29 29 30875 1 . LYS 30 30 30875 1 . GLN 31 31 30875 1 . LYS 32 32 30875 1 . ALA 33 33 30875 1 . CYS 34 34 30875 1 . GLU 35 35 30875 1 . SER 36 36 30875 1 . ARG 37 37 30875 1 . CYS 38 38 30875 1 . THR 39 39 30875 1 . LYS 40 40 30875 1 . LEU 41 41 30875 1 . GLU 42 42 30875 1 . TYR 43 43 30875 1 . ASP 44 44 30875 1 . PRO 45 45 30875 1 . ARG 46 46 30875 1 . CYS 47 47 30875 1 . VAL 48 48 30875 1 . TYR 49 49 30875 1 . ASP 50 50 30875 1 . PRO 51 51 30875 1 . ARG 52 52 30875 1 . GLY 53 53 30875 1 . HIS 54 54 30875 1 . THR 55 55 30875 1 . GLY 56 56 30875 1 . THR 57 57 30875 1 . THR 58 58 30875 1 . ASN 59 59 30875 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 30875 _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 . 3818 organism . 'Arachis hypogaea' Peanut . . Eukaryota Viridiplantae Arachis hypogaea . . . . . . . . . . . . . 30875 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 30875 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30875 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30875 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-13C; U-15N] A1pro, 137 mM sodium chloride, 10 mM sodium phosphate, 2.7 mM potassium chloride, 0.2 uM DSS, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 A1pro '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30875 1 2 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 30875 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30875 1 4 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30875 1 5 DSS 'natural abundance' . . . . . . 0.2 . . uM . . . . 30875 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 30875 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.15 . M 30875 1 pH 7.4 . pH 30875 1 pressure 1 . atm 30875 1 temperature 298 . K 30875 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30875 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30875 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30875 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30875 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30875 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30875 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30875 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30875 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30875 3 'peak picking' . 30875 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30875 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30875 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30875 4 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 30875 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30875 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30875 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Agilent DD2 . 600 . . . 30875 1 2 NMR_spectrometer_2 Agilent DD2 . 800 . . . 30875 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 30875 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 1 5 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30875 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30875 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30875 1 9 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30875 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 30875 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.0 internal indirect 0.25144953 . . . . . 30875 1 H 1 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . 30875 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.10132912 . . . . . 30875 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 30875 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30875 1 2 '2D 1H-13C HSQC aliphatic' . . . 30875 1 3 '2D 1H-13C HSQC' . . . 30875 1 4 '3D HNCACB' . . . 30875 1 5 '3D C(CO)NH' . . . 30875 1 6 '3D 1H-13C NOESY aromatic' . . . 30875 1 7 '3D 1H-15N NOESY' . . . 30875 1 8 '3D 1H-13C NOESY' . . . 30875 1 9 '3D H(CCO)NH' . . . 30875 1 10 '3D HCCH-TOCSY' . . . 30875 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 5 5 PRO HA H 1 4.3474 0.0000 . 1 . . 4697 . A 29 PRO HA . 30875 1 2 . 1 . 1 5 5 PRO HB2 H 1 2.1527 0.0000 . 2 . . 4712 . A 29 PRO HB2 . 30875 1 3 . 1 . 1 5 5 PRO HB3 H 1 1.6523 0.0000 . 2 . . 4712 . A 29 PRO HB3 . 30875 1 4 . 1 . 1 5 5 PRO HG2 H 1 1.9002 0.0000 . 2 . . 4709 . A 29 PRO HG2 . 30875 1 5 . 1 . 1 5 5 PRO HD2 H 1 3.6893 0.0000 . 2 . . 4721 . A 29 PRO HD2 . 30875 1 6 . 1 . 1 5 5 PRO CA C 13 64.6456 0.0000 . 1 . . . . A 29 PRO CA . 30875 1 7 . 1 . 1 5 5 PRO CB C 13 32.9948 0.0000 . 1 . . . . A 29 PRO CB . 30875 1 8 . 1 . 1 5 5 PRO CG C 13 28.0923 0.0000 . 1 . . 5561 . A 29 PRO CG . 30875 1 9 . 1 . 1 5 5 PRO CD C 13 51.7713 0.0000 . 1 . . 5501 . A 29 PRO CD . 30875 1 10 . 1 . 1 6 6 TYR H H 1 7.9774 0.0000 . 1 . . 411709 . A 30 TYR H . 30875 1 11 . 1 . 1 6 6 TYR HA H 1 4.4791 0.0000 . 1 . . . . A 30 TYR HA . 30875 1 12 . 1 . 1 6 6 TYR HB2 H 1 2.9895 0.0000 . 2 . . 6893 . A 30 TYR HB2 . 30875 1 13 . 1 . 1 6 6 TYR HB3 H 1 2.8774 0.0000 . 2 . . 4526 . A 30 TYR HB3 . 30875 1 14 . 1 . 1 6 6 TYR HD1 H 1 7.0602 0.0000 . 3 . . . . A 30 TYR HD1 . 30875 1 15 . 1 . 1 6 6 TYR HE1 H 1 6.7860 0.0000 . 3 . . . . A 30 TYR HE1 . 30875 1 16 . 1 . 1 6 6 TYR CA C 13 58.9197 0.0000 . 1 . . . . A 30 TYR CA . 30875 1 17 . 1 . 1 6 6 TYR CB C 13 39.6298 0.0000 . 1 . . . . A 30 TYR CB . 30875 1 18 . 1 . 1 6 6 TYR CD1 C 13 128.1691 0.0000 . 3 . . . . A 30 TYR CD1 . 30875 1 19 . 1 . 1 6 6 TYR CE1 C 13 113.0230 0.0000 . 3 . . . . A 30 TYR CE1 . 30875 1 20 . 1 . 1 6 6 TYR N N 15 119.4558 0.0000 . 1 . . 411710 . A 30 TYR N . 30875 1 21 . 1 . 1 7 7 GLN H H 1 7.9822 0.0000 . 1 . . 411581 . A 31 GLN H . 30875 1 22 . 1 . 1 7 7 GLN HA H 1 4.2260 0.0000 . 1 . . . . A 31 GLN HA . 30875 1 23 . 1 . 1 7 7 GLN HB2 H 1 2.1571 0.0000 . 2 . . . . A 31 GLN HB2 . 30875 1 24 . 1 . 1 7 7 GLN HB3 H 1 1.9026 0.0000 . 2 . . . . A 31 GLN HB3 . 30875 1 25 . 1 . 1 7 7 GLN HG2 H 1 2.2412 0.0000 . 2 . . . . A 31 GLN HG2 . 30875 1 26 . 1 . 1 7 7 GLN CA C 13 56.6614 0.0000 . 1 . . . . A 31 GLN CA . 30875 1 27 . 1 . 1 7 7 GLN CB C 13 30.2603 0.0000 . 1 . . . . A 31 GLN CB . 30875 1 28 . 1 . 1 7 7 GLN CG C 13 34.8694 0.0000 . 1 . . . . A 31 GLN CG . 30875 1 29 . 1 . 1 7 7 GLN N N 15 122.4336 0.0000 . 1 . . 411582 . A 31 GLN N . 30875 1 30 . 1 . 1 8 8 LYS H H 1 8.2051 0.0000 . 1 . . 411563 . A 32 LYS H . 30875 1 31 . 1 . 1 8 8 LYS HA H 1 4.1723 0.0000 . 1 . . . . A 32 LYS HA . 30875 1 32 . 1 . 1 8 8 LYS HB2 H 1 1.7568 0.0000 . 2 . . . . A 32 LYS HB2 . 30875 1 33 . 1 . 1 8 8 LYS HG2 H 1 1.3850 0.0000 . 2 . . . . A 32 LYS HG2 . 30875 1 34 . 1 . 1 8 8 LYS HD2 H 1 1.7300 0.0000 . 2 . . . . A 32 LYS HD2 . 30875 1 35 . 1 . 1 8 8 LYS HE2 H 1 2.9378 0.0000 . 2 . . . . A 32 LYS HE2 . 30875 1 36 . 1 . 1 8 8 LYS CA C 13 57.7430 0.0000 . 1 . . . . A 32 LYS CA . 30875 1 37 . 1 . 1 8 8 LYS CB C 13 34.0537 0.0000 . 1 . . . . A 32 LYS CB . 30875 1 38 . 1 . 1 8 8 LYS CG C 13 25.8900 0.0000 . 1 . . . . A 32 LYS CG . 30875 1 39 . 1 . 1 8 8 LYS CD C 13 30.1500 0.0000 . 1 . . . . A 32 LYS CD . 30875 1 40 . 1 . 1 8 8 LYS CE C 13 43.0267 0.0000 . 1 . . . . A 32 LYS CE . 30875 1 41 . 1 . 1 8 8 LYS N N 15 123.0566 0.0000 . 1 . . 411564 . A 32 LYS N . 30875 1 42 . 1 . 1 9 9 LYS H H 1 8.3658 0.0000 . 1 . . 411559 . A 33 LYS H . 30875 1 43 . 1 . 1 9 9 LYS HA H 1 4.3303 0.0000 . 1 . . 4877 . A 33 LYS HA . 30875 1 44 . 1 . 1 9 9 LYS HB2 H 1 1.7540 0.0000 . 2 . . 4886 . A 33 LYS HB2 . 30875 1 45 . 1 . 1 9 9 LYS HG2 H 1 1.3790 0.0000 . 2 . . 4889 . A 33 LYS HG2 . 30875 1 46 . 1 . 1 9 9 LYS HD2 H 1 1.6300 0.0000 . 2 . . . . A 33 LYS HD2 . 30875 1 47 . 1 . 1 9 9 LYS HE2 H 1 2.9300 0.0000 . 2 . . . . A 33 LYS HE2 . 30875 1 48 . 1 . 1 9 9 LYS CA C 13 57.7121 0.0000 . 1 . . . . A 33 LYS CA . 30875 1 49 . 1 . 1 9 9 LYS CB C 13 34.1275 0.0000 . 1 . . . . A 33 LYS CB . 30875 1 50 . 1 . 1 9 9 LYS CG C 13 25.6900 0.0000 . 1 . . 5825 . A 33 LYS CG . 30875 1 51 . 1 . 1 9 9 LYS CD C 13 30.0200 0.0000 . 1 . . 5816 . A 33 LYS CD . 30875 1 52 . 1 . 1 9 9 LYS CE C 13 43.0230 0.0000 . 1 . . 6896 . A 33 LYS CE . 30875 1 53 . 1 . 1 9 9 LYS N N 15 123.2957 0.0000 . 1 . . 411560 . A 33 LYS N . 30875 1 54 . 1 . 1 10 10 THR H H 1 8.0545 0.0000 . 1 . . 411849 . A 34 THR H . 30875 1 55 . 1 . 1 10 10 THR HA H 1 4.2550 0.0000 . 1 . . 6899 . A 34 THR HA . 30875 1 56 . 1 . 1 10 10 THR HB H 1 4.1263 0.0000 . 1 . . 4451 . A 34 THR HB . 30875 1 57 . 1 . 1 10 10 THR HG21 H 1 1.1170 0.0000 . 1 . . 4496 . A 34 THR HG21 . 30875 1 58 . 1 . 1 10 10 THR HG22 H 1 1.1170 0.0000 . 1 . . 4496 . A 34 THR HG22 . 30875 1 59 . 1 . 1 10 10 THR HG23 H 1 1.1170 0.0000 . 1 . . 4496 . A 34 THR HG23 . 30875 1 60 . 1 . 1 10 10 THR CA C 13 62.8705 0.0000 . 1 . . . . A 34 THR CA . 30875 1 61 . 1 . 1 10 10 THR CB C 13 70.6597 0.0000 . 1 . . . . A 34 THR CB . 30875 1 62 . 1 . 1 10 10 THR CG2 C 13 22.5130 0.0000 . 1 . . 5216 . A 34 THR CG2 . 30875 1 63 . 1 . 1 10 10 THR N N 15 115.1400 0.0000 . 1 . . 411850 . A 34 THR N . 30875 1 64 . 1 . 1 11 11 GLU H H 1 8.3508 0.0000 . 1 . . 411557 . A 35 GLU H . 30875 1 65 . 1 . 1 11 11 GLU HA H 1 4.2797 0.0000 . 1 . . 4640 . A 35 GLU HA . 30875 1 66 . 1 . 1 11 11 GLU HB2 H 1 2.1770 0.0000 . 2 . . 4667 . A 35 GLU HB2 . 30875 1 67 . 1 . 1 11 11 GLU HG2 H 1 2.1770 0.0000 . 2 . . 4667 . A 35 GLU HG2 . 30875 1 68 . 1 . 1 11 11 GLU CA C 13 57.2198 0.0000 . 1 . . . . A 35 GLU CA . 30875 1 69 . 1 . 1 11 11 GLU CB C 13 31.4982 0.0000 . 1 . . . . A 35 GLU CB . 30875 1 70 . 1 . 1 11 11 GLU CG C 13 37.0450 0.0000 . 1 . . 5462 . A 35 GLU CG . 30875 1 71 . 1 . 1 11 11 GLU N N 15 123.4263 0.0000 . 1 . . 411558 . A 35 GLU N . 30875 1 72 . 1 . 1 12 12 ASN H H 1 8.4355 0.0000 . 1 . . 411671 . A 36 ASN H . 30875 1 73 . 1 . 1 12 12 ASN HA H 1 4.8841 0.0000 . 1 . . . . A 36 ASN HA . 30875 1 74 . 1 . 1 12 12 ASN HB2 H 1 2.8854 0.0000 . 2 . . . . A 36 ASN HB2 . 30875 1 75 . 1 . 1 12 12 ASN HB3 H 1 2.8053 0.0000 . 2 . . . . A 36 ASN HB3 . 30875 1 76 . 1 . 1 12 12 ASN CA C 13 52.1768 0.0000 . 1 . . . . A 36 ASN CA . 30875 1 77 . 1 . 1 12 12 ASN CB C 13 40.0488 0.0000 . 1 . . . . A 36 ASN CB . 30875 1 78 . 1 . 1 12 12 ASN N N 15 120.2862 0.0000 . 1 . . 411672 . A 36 ASN N . 30875 1 79 . 1 . 1 13 13 PRO HA H 1 4.3532 0.0000 . 1 . . . . A 37 PRO HA . 30875 1 80 . 1 . 1 13 13 PRO HB2 H 1 2.3424 0.0000 . 2 . . . . A 37 PRO HB2 . 30875 1 81 . 1 . 1 13 13 PRO HB3 H 1 1.8424 0.0000 . 2 . . . . A 37 PRO HB3 . 30875 1 82 . 1 . 1 13 13 PRO HG2 H 1 2.0287 0.0000 . 2 . . . . A 37 PRO HG2 . 30875 1 83 . 1 . 1 13 13 PRO HD2 H 1 3.8712 0.0000 . 2 . . . . A 37 PRO HD2 . 30875 1 84 . 1 . 1 13 13 PRO CA C 13 65.8575 0.0000 . 1 . . . . A 37 PRO CA . 30875 1 85 . 1 . 1 13 13 PRO CB C 13 33.3440 0.0000 . 1 . . . . A 37 PRO CB . 30875 1 86 . 1 . 1 13 13 PRO CG C 13 28.7065 0.0000 . 1 . . . . A 37 PRO CG . 30875 1 87 . 1 . 1 13 13 PRO CD C 13 52.1440 0.0000 . 1 . . . . A 37 PRO CD . 30875 1 88 . 1 . 1 14 14 CYS H H 1 8.1259 0.0000 . 1 . . 411815 . A 38 CYS H . 30875 1 89 . 1 . 1 14 14 CYS HA H 1 4.3064 0.0000 . 1 . . . . A 38 CYS HA . 30875 1 90 . 1 . 1 14 14 CYS HB2 H 1 3.1600 0.0000 . 2 . . 4415 . A 38 CYS HB2 . 30875 1 91 . 1 . 1 14 14 CYS HB3 H 1 3.0030 0.0000 . 2 . . 4418 . A 38 CYS HB3 . 30875 1 92 . 1 . 1 14 14 CYS CA C 13 58.4542 0.0000 . 1 . . . . A 38 CYS CA . 30875 1 93 . 1 . 1 14 14 CYS CB C 13 40.6521 0.0000 . 1 . . . . A 38 CYS CB . 30875 1 94 . 1 . 1 14 14 CYS N N 15 116.1225 0.0000 . 1 . . 411816 . A 38 CYS N . 30875 1 95 . 1 . 1 15 15 ALA H H 1 7.5364 0.0000 . 1 . . 411543 . A 39 ALA H . 30875 1 96 . 1 . 1 15 15 ALA HA H 1 4.0536 0.0000 . 1 . . 4814 . A 39 ALA HA . 30875 1 97 . 1 . 1 15 15 ALA HB1 H 1 1.3783 0.0000 . 1 . . 4826 . A 39 ALA HB1 . 30875 1 98 . 1 . 1 15 15 ALA HB2 H 1 1.3783 0.0000 . 1 . . 4826 . A 39 ALA HB2 . 30875 1 99 . 1 . 1 15 15 ALA HB3 H 1 1.3783 0.0000 . 1 . . 4826 . A 39 ALA HB3 . 30875 1 100 . 1 . 1 15 15 ALA CA C 13 56.0122 0.0000 . 1 . . . . A 39 ALA CA . 30875 1 101 . 1 . 1 15 15 ALA CB C 13 19.6826 0.0000 . 1 . . . . A 39 ALA CB . 30875 1 102 . 1 . 1 15 15 ALA N N 15 124.3691 0.0000 . 1 . . 411544 . A 39 ALA N . 30875 1 103 . 1 . 1 16 16 GLN H H 1 8.0135 0.0000 . 1 . . 411791 . A 40 GLN H . 30875 1 104 . 1 . 1 16 16 GLN HA H 1 3.8742 0.0000 . 1 . . . . A 40 GLN HA . 30875 1 105 . 1 . 1 16 16 GLN HB2 H 1 1.9681 0.0000 . 2 . . . . A 40 GLN HB2 . 30875 1 106 . 1 . 1 16 16 GLN HG2 H 1 2.3361 0.0000 . 2 . . . . A 40 GLN HG2 . 30875 1 107 . 1 . 1 16 16 GLN CA C 13 60.3184 0.0000 . 1 . . . . A 40 GLN CA . 30875 1 108 . 1 . 1 16 16 GLN CB C 13 29.5497 0.0000 . 1 . . . . A 40 GLN CB . 30875 1 109 . 1 . 1 16 16 GLN CG C 13 34.9506 0.0000 . 1 . . . . A 40 GLN CG . 30875 1 110 . 1 . 1 16 16 GLN N N 15 116.8255 0.0000 . 1 . . 411792 . A 40 GLN N . 30875 1 111 . 1 . 1 17 17 ARG H H 1 7.8015 0.0000 . 1 . . 411727 . A 41 ARG H . 30875 1 112 . 1 . 1 17 17 ARG HA H 1 4.0242 0.0000 . 1 . . . . A 41 ARG HA . 30875 1 113 . 1 . 1 17 17 ARG HB2 H 1 1.8499 0.0000 . 2 . . . . A 41 ARG HB2 . 30875 1 114 . 1 . 1 17 17 ARG HB3 H 1 1.7291 0.0000 . 2 . . . . A 41 ARG HB3 . 30875 1 115 . 1 . 1 17 17 ARG HG2 H 1 1.6911 0.0000 . 2 . . . . A 41 ARG HG2 . 30875 1 116 . 1 . 1 17 17 ARG HD2 H 1 3.1580 0.0000 . 2 . . . . A 41 ARG HD2 . 30875 1 117 . 1 . 1 17 17 ARG CA C 13 60.1239 0.0000 . 1 . . . . A 41 ARG CA . 30875 1 118 . 1 . 1 17 17 ARG CB C 13 30.9229 0.0000 . 1 . . . . A 41 ARG CB . 30875 1 119 . 1 . 1 17 17 ARG CG C 13 28.2504 0.0000 . 1 . . . . A 41 ARG CG . 30875 1 120 . 1 . 1 17 17 ARG CD C 13 44.4880 0.0000 . 1 . . . . A 41 ARG CD . 30875 1 121 . 1 . 1 17 17 ARG N N 15 118.9671 0.0000 . 1 . . 411728 . A 41 ARG N . 30875 1 122 . 1 . 1 18 18 CYS H H 1 7.6016 0.0000 . 1 . . 411665 . A 42 CYS H . 30875 1 123 . 1 . 1 18 18 CYS HA H 1 4.1399 0.0000 . 1 . . . . A 42 CYS HA . 30875 1 124 . 1 . 1 18 18 CYS HB2 H 1 3.3996 0.0000 . 2 . . 4538 . A 42 CYS HB2 . 30875 1 125 . 1 . 1 18 18 CYS HB3 H 1 2.8894 0.0000 . 2 . . 4544 . A 42 CYS HB3 . 30875 1 126 . 1 . 1 18 18 CYS CA C 13 60.8329 0.0000 . 1 . . . . A 42 CYS CA . 30875 1 127 . 1 . 1 18 18 CYS CB C 13 36.2178 0.0000 . 1 . . . . A 42 CYS CB . 30875 1 128 . 1 . 1 18 18 CYS N N 15 120.5486 0.0000 . 1 . . 411666 . A 42 CYS N . 30875 1 129 . 1 . 1 19 19 LEU H H 1 8.5294 0.0000 . 1 . . 411625 . A 43 LEU H . 30875 1 130 . 1 . 1 19 19 LEU HA H 1 3.8602 0.0000 . 1 . . . . A 43 LEU HA . 30875 1 131 . 1 . 1 19 19 LEU HB2 H 1 1.8572 0.0000 . 2 . . . . A 43 LEU HB2 . 30875 1 132 . 1 . 1 19 19 LEU HB3 H 1 1.4308 0.0000 . 2 . . . . A 43 LEU HB3 . 30875 1 133 . 1 . 1 19 19 LEU HD11 H 1 0.8786 0.0000 . 2 . . . . A 43 LEU HD11 . 30875 1 134 . 1 . 1 19 19 LEU HD12 H 1 0.8786 0.0000 . 2 . . . . A 43 LEU HD12 . 30875 1 135 . 1 . 1 19 19 LEU HD13 H 1 0.8786 0.0000 . 2 . . . . A 43 LEU HD13 . 30875 1 136 . 1 . 1 19 19 LEU HD21 H 1 0.7834 0.0000 . 2 . . . . A 43 LEU HD21 . 30875 1 137 . 1 . 1 19 19 LEU HD22 H 1 0.7834 0.0000 . 2 . . . . A 43 LEU HD22 . 30875 1 138 . 1 . 1 19 19 LEU HD23 H 1 0.7834 0.0000 . 2 . . . . A 43 LEU HD23 . 30875 1 139 . 1 . 1 19 19 LEU CA C 13 59.4944 0.0000 . 1 . . . . A 43 LEU CA . 30875 1 140 . 1 . 1 19 19 LEU CB C 13 42.7891 0.0000 . 1 . . . . A 43 LEU CB . 30875 1 141 . 1 . 1 19 19 LEU CD1 C 13 25.1413 0.0000 . 2 . . . . A 43 LEU CD1 . 30875 1 142 . 1 . 1 19 19 LEU CD2 C 13 26.3360 0.0000 . 2 . . . . A 43 LEU CD2 . 30875 1 143 . 1 . 1 19 19 LEU N N 15 121.3742 0.0000 . 1 . . 411626 . A 43 LEU N . 30875 1 144 . 1 . 1 20 20 GLN H H 1 7.9848 0.0000 . 1 . . 411719 . A 44 GLN H . 30875 1 145 . 1 . 1 20 20 GLN HA H 1 4.0242 0.0000 . 1 . . . . A 44 GLN HA . 30875 1 146 . 1 . 1 20 20 GLN HB2 H 1 2.1867 0.0000 . 2 . . . . A 44 GLN HB2 . 30875 1 147 . 1 . 1 20 20 GLN HB3 H 1 2.1219 0.0000 . 2 . . . . A 44 GLN HB3 . 30875 1 148 . 1 . 1 20 20 GLN HG2 H 1 2.4838 0.0000 . 2 . . . . A 44 GLN HG2 . 30875 1 149 . 1 . 1 20 20 GLN CA C 13 60.1239 0.0000 . 1 . . . . A 44 GLN CA . 30875 1 150 . 1 . 1 20 20 GLN CB C 13 29.2454 0.0000 . 1 . . . . A 44 GLN CB . 30875 1 151 . 1 . 1 20 20 GLN CG C 13 35.1532 0.0000 . 1 . . . . A 44 GLN CG . 30875 1 152 . 1 . 1 20 20 GLN N N 15 119.1645 0.0000 . 1 . . 411720 . A 44 GLN N . 30875 1 153 . 1 . 1 21 21 SER H H 1 7.8841 0.0000 . 1 . . 411819 . A 45 SER H . 30875 1 154 . 1 . 1 21 21 SER HA H 1 4.4248 0.0000 . 1 . . . . A 45 SER HA . 30875 1 155 . 1 . 1 21 21 SER HB2 H 1 4.0459 0.0000 . 2 . . 4649 . A 45 SER HB2 . 30875 1 156 . 1 . 1 21 21 SER CA C 13 62.7995 0.0000 . 1 . . . . A 45 SER CA . 30875 1 157 . 1 . 1 21 21 SER CB C 13 64.0264 0.0000 . 1 . . 5423 . A 45 SER CB . 30875 1 158 . 1 . 1 21 21 SER N N 15 116.1484 0.0000 . 1 . . 411820 . A 45 SER N . 30875 1 159 . 1 . 1 22 22 CYS H H 1 7.7748 0.0000 . 1 . . 411687 . A 46 CYS H . 30875 1 160 . 1 . 1 22 22 CYS HA H 1 4.2158 0.0000 . 1 . . . . A 46 CYS HA . 30875 1 161 . 1 . 1 22 22 CYS HB2 H 1 3.2991 0.0000 . 2 . . 4820 . A 46 CYS HB2 . 30875 1 162 . 1 . 1 22 22 CYS HB3 H 1 3.0970 0.0000 . 2 . . 4823 . A 46 CYS HB3 . 30875 1 163 . 1 . 1 22 22 CYS CA C 13 57.3431 0.0000 . 1 . . . . A 46 CYS CA . 30875 1 164 . 1 . 1 22 22 CYS CB C 13 36.9136 0.0000 . 1 . . . . A 46 CYS CB . 30875 1 165 . 1 . 1 22 22 CYS N N 15 120.0531 0.0000 . 1 . . 411688 . A 46 CYS N . 30875 1 166 . 1 . 1 23 23 GLN H H 1 7.6020 0.0000 . 1 . . 411783 . A 47 GLN H . 30875 1 167 . 1 . 1 23 23 GLN HA H 1 4.0000 0.0000 . 1 . . 4892 . A 47 GLN HA . 30875 1 168 . 1 . 1 23 23 GLN HB2 H 1 2.1730 0.0000 . 2 . . 4898 . A 47 GLN HB2 . 30875 1 169 . 1 . 1 23 23 GLN HG2 H 1 2.4770 0.0000 . 2 . . 4895 . A 47 GLN HG2 . 30875 1 170 . 1 . 1 23 23 GLN CA C 13 58.6374 0.0000 . 1 . . . . A 47 GLN CA . 30875 1 171 . 1 . 1 23 23 GLN CB C 13 28.9440 0.0000 . 1 . . 5834 . A 47 GLN CB . 30875 1 172 . 1 . 1 23 23 GLN CG C 13 35.0320 0.0000 . 1 . . 5831 . A 47 GLN CG . 30875 1 173 . 1 . 1 23 23 GLN N N 15 116.9827 0.0000 . 1 . . 411784 . A 47 GLN N . 30875 1 174 . 1 . 1 24 24 GLN H H 1 7.4419 0.0000 . 1 . . 411863 . A 48 GLN H . 30875 1 175 . 1 . 1 24 24 GLN HA H 1 4.2464 0.0000 . 1 . . 4532 . A 48 GLN HA . 30875 1 176 . 1 . 1 24 24 GLN HB2 H 1 2.0400 0.0000 . 2 . . 4550 . A 48 GLN HB2 . 30875 1 177 . 1 . 1 24 24 GLN HG2 H 1 2.4070 0.0000 . 2 . . 4547 . A 48 GLN HG2 . 30875 1 178 . 1 . 1 24 24 GLN CA C 13 56.7957 0.0000 . 1 . . . . A 48 GLN CA . 30875 1 179 . 1 . 1 24 24 GLN CB C 13 29.7947 0.0000 . 1 . . . . A 48 GLN CB . 30875 1 180 . 1 . 1 24 24 GLN CG C 13 35.1030 0.0000 . 1 . . 5306 . A 48 GLN CG . 30875 1 181 . 1 . 1 24 24 GLN N N 15 114.4448 0.0000 . 1 . . 411864 . A 48 GLN N . 30875 1 182 . 1 . 1 25 25 GLU H H 1 7.3460 0.0000 . 1 . . 411617 . A 49 GLU H . 30875 1 183 . 1 . 1 25 25 GLU HA H 1 4.5061 0.0000 . 1 . . . . A 49 GLU HA . 30875 1 184 . 1 . 1 25 25 GLU HB2 H 1 2.0867 0.0000 . 2 . . . . A 49 GLU HB2 . 30875 1 185 . 1 . 1 25 25 GLU HB3 H 1 1.9833 0.0000 . 2 . . . . A 49 GLU HB3 . 30875 1 186 . 1 . 1 25 25 GLU HG2 H 1 2.2484 0.0000 . 2 . . . . A 49 GLU HG2 . 30875 1 187 . 1 . 1 25 25 GLU CA C 13 54.8639 0.0000 . 1 . . . . A 49 GLU CA . 30875 1 188 . 1 . 1 25 25 GLU CB C 13 30.7132 0.0000 . 1 . . . . A 49 GLU CB . 30875 1 189 . 1 . 1 25 25 GLU CG C 13 37.2601 0.0000 . 1 . . . . A 49 GLU CG . 30875 1 190 . 1 . 1 25 25 GLU N N 15 121.6699 0.0000 . 1 . . 411618 . A 49 GLU N . 30875 1 191 . 1 . 1 26 26 PRO HA H 1 4.3769 0.0000 . 1 . . 4769 . A 50 PRO HA . 30875 1 192 . 1 . 1 26 26 PRO HB2 H 1 2.2305 0.0000 . 2 . . . . A 50 PRO HB2 . 30875 1 193 . 1 . 1 26 26 PRO HB3 H 1 1.9683 0.0000 . 2 . . . . A 50 PRO HB3 . 30875 1 194 . 1 . 1 26 26 PRO HG2 H 1 2.0330 0.0000 . 2 . . . . A 50 PRO HG2 . 30875 1 195 . 1 . 1 26 26 PRO HD2 H 1 3.8262 0.0000 . 2 . . . . A 50 PRO HD2 . 30875 1 196 . 1 . 1 26 26 PRO CA C 13 65.4560 0.0000 . 1 . . . . A 50 PRO CA . 30875 1 197 . 1 . 1 26 26 PRO CB C 13 33.2607 0.0000 . 1 . . . . A 50 PRO CB . 30875 1 198 . 1 . 1 26 26 PRO CG C 13 28.2561 0.0000 . 1 . . 5636 . A 50 PRO CG . 30875 1 199 . 1 . 1 26 26 PRO CD C 13 52.1823 0.0000 . 1 . . 5618 . A 50 PRO CD . 30875 1 200 . 1 . 1 27 27 ASP H H 1 8.0015 0.0000 . 1 . . 411739 . A 51 ASP H . 30875 1 201 . 1 . 1 27 27 ASP HA H 1 4.6746 0.0000 . 1 . . . . A 51 ASP HA . 30875 1 202 . 1 . 1 27 27 ASP HB2 H 1 2.8157 0.0000 . 2 . . 4511 . A 51 ASP HB2 . 30875 1 203 . 1 . 1 27 27 ASP HB3 H 1 2.7317 0.0000 . 2 . . . . A 51 ASP HB3 . 30875 1 204 . 1 . 1 27 27 ASP CA C 13 54.5879 0.0000 . 1 . . . . A 51 ASP CA . 30875 1 205 . 1 . 1 27 27 ASP CB C 13 44.0949 0.0000 . 1 . . 5225 . A 51 ASP CB . 30875 1 206 . 1 . 1 27 27 ASP N N 15 117.8672 0.0000 . 1 . . 411740 . A 51 ASP N . 30875 1 207 . 1 . 1 28 28 ASP H H 1 8.6257 0.0000 . 1 . . 411567 . A 52 ASP H . 30875 1 208 . 1 . 1 28 28 ASP HA H 1 4.2380 0.0000 . 1 . . . . A 52 ASP HA . 30875 1 209 . 1 . 1 28 28 ASP HB2 H 1 2.6506 0.0000 . 2 . . . . A 52 ASP HB2 . 30875 1 210 . 1 . 1 28 28 ASP HB3 H 1 2.5981 0.0000 . 2 . . . . A 52 ASP HB3 . 30875 1 211 . 1 . 1 28 28 ASP CA C 13 58.8091 0.0000 . 1 . . . . A 52 ASP CA . 30875 1 212 . 1 . 1 28 28 ASP CB C 13 42.6756 0.0000 . 1 . . . . A 52 ASP CB . 30875 1 213 . 1 . 1 28 28 ASP N N 15 122.7592 0.0000 . 1 . . 411568 . A 52 ASP N . 30875 1 214 . 1 . 1 29 29 LEU H H 1 8.0151 0.0000 . 1 . . 411673 . A 53 LEU H . 30875 1 215 . 1 . 1 29 29 LEU HA H 1 4.0533 0.0000 . 1 . . 4535 . A 53 LEU HA . 30875 1 216 . 1 . 1 29 29 LEU HB2 H 1 1.8603 0.0000 . 2 . . 4553 . A 53 LEU HB2 . 30875 1 217 . 1 . 1 29 29 LEU HB3 H 1 1.5194 0.0000 . 2 . . 4556 . A 53 LEU HB3 . 30875 1 218 . 1 . 1 29 29 LEU HG H 1 1.6870 0.0000 . 1 . . 6902 . A 53 LEU HG . 30875 1 219 . 1 . 1 29 29 LEU HD11 H 1 0.9080 0.0000 . 2 . . . . A 53 LEU HD11 . 30875 1 220 . 1 . 1 29 29 LEU HD12 H 1 0.9080 0.0000 . 2 . . . . A 53 LEU HD12 . 30875 1 221 . 1 . 1 29 29 LEU HD13 H 1 0.9080 0.0000 . 2 . . . . A 53 LEU HD13 . 30875 1 222 . 1 . 1 29 29 LEU HD21 H 1 0.8305 0.0000 . 2 . . . . A 53 LEU HD21 . 30875 1 223 . 1 . 1 29 29 LEU HD22 H 1 0.8305 0.0000 . 2 . . . . A 53 LEU HD22 . 30875 1 224 . 1 . 1 29 29 LEU HD23 H 1 0.8305 0.0000 . 2 . . . . A 53 LEU HD23 . 30875 1 225 . 1 . 1 29 29 LEU CA C 13 59.3294 0.0000 . 1 . . . . A 53 LEU CA . 30875 1 226 . 1 . 1 29 29 LEU CB C 13 42.2324 0.0000 . 1 . . . . A 53 LEU CB . 30875 1 227 . 1 . 1 29 29 LEU CG C 13 28.2080 0.0000 . 1 . . 5318 . A 53 LEU CG . 30875 1 228 . 1 . 1 29 29 LEU CD1 C 13 26.1714 0.0000 . 2 . . 5321 . A 53 LEU CD1 . 30875 1 229 . 1 . 1 29 29 LEU CD2 C 13 24.5562 0.0000 . 2 . . 5324 . A 53 LEU CD2 . 30875 1 230 . 1 . 1 29 29 LEU N N 15 120.3311 0.0000 . 1 . . 411674 . A 53 LEU N . 30875 1 231 . 1 . 1 30 30 LYS H H 1 8.5954 0.0000 . 1 . . 411627 . A 54 LYS H . 30875 1 232 . 1 . 1 30 30 LYS HA H 1 4.0230 0.0000 . 1 . . . . A 54 LYS HA . 30875 1 233 . 1 . 1 30 30 LYS HB2 H 1 1.8651 0.0000 . 2 . . . . A 54 LYS HB2 . 30875 1 234 . 1 . 1 30 30 LYS HG2 H 1 1.6349 0.0000 . 2 . . . . A 54 LYS HG2 . 30875 1 235 . 1 . 1 30 30 LYS HD2 H 1 1.6665 0.0000 . 2 . . . . A 54 LYS HD2 . 30875 1 236 . 1 . 1 30 30 LYS HD3 H 1 1.3668 0.0000 . 2 . . . . A 54 LYS HD3 . 30875 1 237 . 1 . 1 30 30 LYS HE2 H 1 2.9430 0.0000 . 2 . . . . A 54 LYS HE2 . 30875 1 238 . 1 . 1 30 30 LYS CA C 13 60.5400 0.0000 . 1 . . . . A 54 LYS CA . 30875 1 239 . 1 . 1 30 30 LYS CB C 13 33.8622 0.0000 . 1 . . . . A 54 LYS CB . 30875 1 240 . 1 . 1 30 30 LYS CG C 13 30.1350 0.0000 . 1 . . . . A 54 LYS CG . 30875 1 241 . 1 . 1 30 30 LYS CD C 13 27.5115 0.0000 . 1 . . . . A 54 LYS CD . 30875 1 242 . 1 . 1 30 30 LYS CE C 13 43.2500 0.0000 . 1 . . . . A 54 LYS CE . 30875 1 243 . 1 . 1 30 30 LYS N N 15 121.3529 0.0000 . 1 . . 411628 . A 54 LYS N . 30875 1 244 . 1 . 1 31 31 GLN H H 1 8.8762 0.0000 . 1 . . 411561 . A 55 GLN H . 30875 1 245 . 1 . 1 31 31 GLN HA H 1 3.7795 0.0000 . 1 . . 6905 . A 55 GLN HA . 30875 1 246 . 1 . 1 31 31 GLN HB2 H 1 2.1890 0.0000 . 2 . . 4706 . A 55 GLN HB2 . 30875 1 247 . 1 . 1 31 31 GLN HG2 H 1 2.4640 0.0000 . 2 . . 4703 . A 55 GLN HG2 . 30875 1 248 . 1 . 1 31 31 GLN CA C 13 61.7057 0.0000 . 1 . . . . A 55 GLN CA . 30875 1 249 . 1 . 1 31 31 GLN CB C 13 29.3964 0.0000 . 1 . . . . A 55 GLN CB . 30875 1 250 . 1 . 1 31 31 GLN CG C 13 35.0349 0.0000 . 1 . . 5504 . A 55 GLN CG . 30875 1 251 . 1 . 1 31 31 GLN N N 15 123.1995 0.0000 . 1 . . 411562 . A 55 GLN N . 30875 1 252 . 1 . 1 32 32 LYS H H 1 8.1739 0.0000 . 1 . . 411695 . A 56 LYS H . 30875 1 253 . 1 . 1 32 32 LYS HA H 1 4.0636 0.0000 . 1 . . 4502 . A 56 LYS HA . 30875 1 254 . 1 . 1 32 32 LYS HB2 H 1 1.8948 0.0000 . 2 . . 4520 . A 56 LYS HB2 . 30875 1 255 . 1 . 1 32 32 LYS HG2 H 1 1.5809 0.0000 . 2 . . . . A 56 LYS HG2 . 30875 1 256 . 1 . 1 32 32 LYS HG3 H 1 1.4943 0.0000 . 2 . . . . A 56 LYS HG3 . 30875 1 257 . 1 . 1 32 32 LYS HD2 H 1 1.5771 0.0000 . 2 . . 4523 . A 56 LYS HD2 . 30875 1 258 . 1 . 1 32 32 LYS HE2 H 1 2.9450 0.0000 . 2 . . 4508 . A 56 LYS HE2 . 30875 1 259 . 1 . 1 32 32 LYS CA C 13 60.3723 0.0000 . 1 . . . . A 56 LYS CA . 30875 1 260 . 1 . 1 32 32 LYS CB C 13 33.2496 0.0000 . 1 . . . . A 56 LYS CB . 30875 1 261 . 1 . 1 32 32 LYS CG C 13 26.7397 0.0000 . 1 . . 5258 . A 56 LYS CG . 30875 1 262 . 1 . 1 32 32 LYS CD C 13 29.7951 0.0000 . 1 . . 5252 . A 56 LYS CD . 30875 1 263 . 1 . 1 32 32 LYS CE C 13 43.1360 0.0000 . 1 . . 5231 . A 56 LYS CE . 30875 1 264 . 1 . 1 32 32 LYS N N 15 119.6835 0.0000 . 1 . . 411696 . A 56 LYS N . 30875 1 265 . 1 . 1 33 33 ALA H H 1 7.9012 0.0000 . 1 . . 411569 . A 57 ALA H . 30875 1 266 . 1 . 1 33 33 ALA HA H 1 4.1463 0.0000 . 1 . . 4643 . A 57 ALA HA . 30875 1 267 . 1 . 1 33 33 ALA HB1 H 1 1.4360 0.0000 . 1 . . 4691 . A 57 ALA HB1 . 30875 1 268 . 1 . 1 33 33 ALA HB2 H 1 1.4360 0.0000 . 1 . . 4691 . A 57 ALA HB2 . 30875 1 269 . 1 . 1 33 33 ALA HB3 H 1 1.4360 0.0000 . 1 . . 4691 . A 57 ALA HB3 . 30875 1 270 . 1 . 1 33 33 ALA CA C 13 56.1448 0.0000 . 1 . . . . A 57 ALA CA . 30875 1 271 . 1 . 1 33 33 ALA CB C 13 19.0381 0.0000 . 1 . . . . A 57 ALA CB . 30875 1 272 . 1 . 1 33 33 ALA N N 15 122.7601 0.0000 . 1 . . 411570 . A 57 ALA N . 30875 1 273 . 1 . 1 34 34 CYS H H 1 7.9227 0.0000 . 1 . . 411689 . A 58 CYS H . 30875 1 274 . 1 . 1 34 34 CYS HA H 1 4.1745 0.0000 . 1 . . . . A 58 CYS HA . 30875 1 275 . 1 . 1 34 34 CYS HB2 H 1 3.6213 0.0000 . 2 . . . . A 58 CYS HB2 . 30875 1 276 . 1 . 1 34 34 CYS HB3 H 1 3.0293 0.0000 . 2 . . . . A 58 CYS HB3 . 30875 1 277 . 1 . 1 34 34 CYS CA C 13 61.1893 0.0000 . 1 . . . . A 58 CYS CA . 30875 1 278 . 1 . 1 34 34 CYS CB C 13 35.9398 0.0000 . 1 . . . . A 58 CYS CB . 30875 1 279 . 1 . 1 34 34 CYS N N 15 119.9422 0.0000 . 1 . . 411690 . A 58 CYS N . 30875 1 280 . 1 . 1 35 35 GLU H H 1 8.5568 0.0000 . 1 . . 411647 . A 59 GLU H . 30875 1 281 . 1 . 1 35 35 GLU HA H 1 3.6751 0.0000 . 1 . . 4901 . A 59 GLU HA . 30875 1 282 . 1 . 1 35 35 GLU HB2 H 1 2.2751 0.0000 . 2 . . . . A 59 GLU HB2 . 30875 1 283 . 1 . 1 35 35 GLU HB3 H 1 2.0478 0.0000 . 2 . . . . A 59 GLU HB3 . 30875 1 284 . 1 . 1 35 35 GLU HG2 H 1 2.5954 0.0000 . 2 . . 4904 . A 59 GLU HG2 . 30875 1 285 . 1 . 1 35 35 GLU HG3 H 1 1.9932 0.0000 . 2 . . 4907 . A 59 GLU HG3 . 30875 1 286 . 1 . 1 35 35 GLU CA C 13 61.0035 0.0000 . 1 . . . . A 59 GLU CA . 30875 1 287 . 1 . 1 35 35 GLU CB C 13 29.9354 0.0000 . 1 . . . . A 59 GLU CB . 30875 1 288 . 1 . 1 35 35 GLU CG C 13 37.9517 0.0000 . 1 . . 5840 . A 59 GLU CG . 30875 1 289 . 1 . 1 35 35 GLU N N 15 121.0061 0.0000 . 1 . . 411648 . A 59 GLU N . 30875 1 290 . 1 . 1 36 36 SER H H 1 8.0170 0.0000 . 1 . . 411889 . A 60 SER H . 30875 1 291 . 1 . 1 36 36 SER HA H 1 4.1949 0.0000 . 1 . . . . A 60 SER HA . 30875 1 292 . 1 . 1 36 36 SER HB2 H 1 3.9593 0.0000 . 2 . . 4568 . A 60 SER HB2 . 30875 1 293 . 1 . 1 36 36 SER CA C 13 62.4110 0.0000 . 1 . . . . A 60 SER CA . 30875 1 294 . 1 . 1 36 36 SER CB C 13 64.0674 0.0000 . 1 . . . . A 60 SER CB . 30875 1 295 . 1 . 1 36 36 SER N N 15 114.0156 0.0000 . 1 . . 411890 . A 60 SER N . 30875 1 296 . 1 . 1 37 37 ARG H H 1 7.6605 0.0000 . 1 . . 411643 . A 61 ARG H . 30875 1 297 . 1 . 1 37 37 ARG HA H 1 4.0710 0.0000 . 1 . . 4838 . A 61 ARG HA . 30875 1 298 . 1 . 1 37 37 ARG HB2 H 1 1.9676 0.0000 . 2 . . 4859 . A 61 ARG HB2 . 30875 1 299 . 1 . 1 37 37 ARG HG2 H 1 1.7703 0.0000 . 2 . . 4865 . A 61 ARG HG2 . 30875 1 300 . 1 . 1 37 37 ARG HG3 H 1 1.5256 0.0000 . 2 . . . . A 61 ARG HG3 . 30875 1 301 . 1 . 1 37 37 ARG HD2 H 1 3.2091 0.0000 . 2 . . 4844 . A 61 ARG HD2 . 30875 1 302 . 1 . 1 37 37 ARG CA C 13 60.2837 0.0000 . 1 . . . . A 61 ARG CA . 30875 1 303 . 1 . 1 37 37 ARG CB C 13 30.9542 0.0000 . 1 . . . . A 61 ARG CB . 30875 1 304 . 1 . 1 37 37 ARG CG C 13 29.0893 0.0000 . 1 . . 5771 . A 61 ARG CG . 30875 1 305 . 1 . 1 37 37 ARG CD C 13 44.6033 0.0000 . 1 . . 5753 . A 61 ARG CD . 30875 1 306 . 1 . 1 37 37 ARG N N 15 120.9725 0.0000 . 1 . . 411644 . A 61 ARG N . 30875 1 307 . 1 . 1 38 38 CYS H H 1 8.0385 0.0000 . 1 . . 411817 . A 62 CYS H . 30875 1 308 . 1 . 1 38 38 CYS HA H 1 4.5239 0.0000 . 1 . . . . A 62 CYS HA . 30875 1 309 . 1 . 1 38 38 CYS HB2 H 1 3.1212 0.0000 . 2 . . 4982 . A 62 CYS HB2 . 30875 1 310 . 1 . 1 38 38 CYS HB3 H 1 3.0678 0.0000 . 2 . . . . A 62 CYS HB3 . 30875 1 311 . 1 . 1 38 38 CYS CA C 13 56.7392 0.0000 . 1 . . . . A 62 CYS CA . 30875 1 312 . 1 . 1 38 38 CYS CB C 13 37.2721 0.0000 . 1 . . . . A 62 CYS CB . 30875 1 313 . 1 . 1 38 38 CYS N N 15 116.0863 0.0000 . 1 . . 411818 . A 62 CYS N . 30875 1 314 . 1 . 1 39 39 THR H H 1 7.7870 0.0000 . 1 . . 411971 . A 63 THR H . 30875 1 315 . 1 . 1 39 39 THR HA H 1 4.1538 0.0000 . 1 . . 4694 . A 63 THR HA . 30875 1 316 . 1 . 1 39 39 THR HB H 1 4.3748 0.0000 . 1 . . 4646 . A 63 THR HB . 30875 1 317 . 1 . 1 39 39 THR HG21 H 1 1.2956 0.0000 . 1 . . 4715 . A 63 THR HG21 . 30875 1 318 . 1 . 1 39 39 THR HG22 H 1 1.2956 0.0000 . 1 . . 4715 . A 63 THR HG22 . 30875 1 319 . 1 . 1 39 39 THR HG23 H 1 1.2956 0.0000 . 1 . . 4715 . A 63 THR HG23 . 30875 1 320 . 1 . 1 39 39 THR CA C 13 65.3458 0.0000 . 1 . . . . A 63 THR CA . 30875 1 321 . 1 . 1 39 39 THR CB C 13 70.2444 0.0000 . 1 . . . . A 63 THR CB . 30875 1 322 . 1 . 1 39 39 THR CG2 C 13 23.0074 0.0000 . 1 . . 5525 . A 63 THR CG2 . 30875 1 323 . 1 . 1 39 39 THR N N 15 109.7145 0.0000 . 1 . . 411972 . A 63 THR N . 30875 1 324 . 1 . 1 40 40 LYS H H 1 7.4347 0.0000 . 1 . . 411691 . A 64 LYS H . 30875 1 325 . 1 . 1 40 40 LYS HA H 1 4.3399 0.0000 . 1 . . . . A 64 LYS HA . 30875 1 326 . 1 . 1 40 40 LYS HB2 H 1 2.0163 0.0000 . 2 . . . . A 64 LYS HB2 . 30875 1 327 . 1 . 1 40 40 LYS HG2 H 1 1.4788 0.0000 . 2 . . . . A 64 LYS HG2 . 30875 1 328 . 1 . 1 40 40 LYS HD2 H 1 1.6391 0.0000 . 2 . . . . A 64 LYS HD2 . 30875 1 329 . 1 . 1 40 40 LYS HE2 H 1 2.9428 0.0000 . 2 . . . . A 64 LYS HE2 . 30875 1 330 . 1 . 1 40 40 LYS CA C 13 57.3697 0.0000 . 1 . . . . A 64 LYS CA . 30875 1 331 . 1 . 1 40 40 LYS CB C 13 33.5708 0.0000 . 1 . . . . A 64 LYS CB . 30875 1 332 . 1 . 1 40 40 LYS CG C 13 25.8700 0.0000 . 1 . . . . A 64 LYS CG . 30875 1 333 . 1 . 1 40 40 LYS CD C 13 29.7970 0.0000 . 1 . . . . A 64 LYS CD . 30875 1 334 . 1 . 1 40 40 LYS CE C 13 43.2600 0.0000 . 1 . . . . A 64 LYS CE . 30875 1 335 . 1 . 1 40 40 LYS N N 15 119.8696 0.0000 . 1 . . 411692 . A 64 LYS N . 30875 1 336 . 1 . 1 41 41 LEU H H 1 7.2476 0.0000 . 1 . . 411675 . A 65 LEU H . 30875 1 337 . 1 . 1 41 41 LEU HA H 1 4.1327 0.0000 . 1 . . . . A 65 LEU HA . 30875 1 338 . 1 . 1 41 41 LEU HB2 H 1 1.5695 0.0000 . 2 . . . . A 65 LEU HB2 . 30875 1 339 . 1 . 1 41 41 LEU HB3 H 1 1.2813 0.0000 . 2 . . . . A 65 LEU HB3 . 30875 1 340 . 1 . 1 41 41 LEU HG H 1 1.7587 0.0000 . 1 . . . . A 65 LEU HG . 30875 1 341 . 1 . 1 41 41 LEU HD11 H 1 0.8461 0.0000 . 2 . . . . A 65 LEU HD11 . 30875 1 342 . 1 . 1 41 41 LEU HD12 H 1 0.8461 0.0000 . 2 . . . . A 65 LEU HD12 . 30875 1 343 . 1 . 1 41 41 LEU HD13 H 1 0.8461 0.0000 . 2 . . . . A 65 LEU HD13 . 30875 1 344 . 1 . 1 41 41 LEU HD21 H 1 0.7932 0.0000 . 2 . . . . A 65 LEU HD21 . 30875 1 345 . 1 . 1 41 41 LEU HD22 H 1 0.7932 0.0000 . 2 . . . . A 65 LEU HD22 . 30875 1 346 . 1 . 1 41 41 LEU HD23 H 1 0.7932 0.0000 . 2 . . . . A 65 LEU HD23 . 30875 1 347 . 1 . 1 41 41 LEU CA C 13 56.6090 0.0000 . 1 . . . . A 65 LEU CA . 30875 1 348 . 1 . 1 41 41 LEU CB C 13 43.3008 0.0000 . 1 . . . . A 65 LEU CB . 30875 1 349 . 1 . 1 41 41 LEU CG C 13 27.7595 0.0000 . 1 . . . . A 65 LEU CG . 30875 1 350 . 1 . 1 41 41 LEU CD1 C 13 27.1315 0.0000 . 2 . . . . A 65 LEU CD1 . 30875 1 351 . 1 . 1 41 41 LEU CD2 C 13 24.0804 0.0000 . 2 . . . . A 65 LEU CD2 . 30875 1 352 . 1 . 1 41 41 LEU N N 15 120.2395 0.0000 . 1 . . 411676 . A 65 LEU N . 30875 1 353 . 1 . 1 42 42 GLU H H 1 8.1712 0.0000 . 1 . . 411649 . A 66 GLU H . 30875 1 354 . 1 . 1 42 42 GLU HA H 1 4.2062 0.0000 . 1 . . 4562 . A 66 GLU HA . 30875 1 355 . 1 . 1 42 42 GLU HB2 H 1 1.9531 0.0000 . 2 . . 4589 . A 66 GLU HB2 . 30875 1 356 . 1 . 1 42 42 GLU HB3 H 1 1.8691 0.0000 . 2 . . . . A 66 GLU HB3 . 30875 1 357 . 1 . 1 42 42 GLU HG2 H 1 2.1847 0.0000 . 2 . . 4586 . A 66 GLU HG2 . 30875 1 358 . 1 . 1 42 42 GLU CA C 13 57.1122 0.0000 . 1 . . . . A 66 GLU CA . 30875 1 359 . 1 . 1 42 42 GLU CB C 13 31.3896 0.0000 . 1 . . . . A 66 GLU CB . 30875 1 360 . 1 . 1 42 42 GLU CG C 13 37.1837 0.0000 . 1 . . 5357 . A 66 GLU CG . 30875 1 361 . 1 . 1 42 42 GLU N N 15 120.9933 0.0000 . 1 . . 411650 . A 66 GLU N . 30875 1 362 . 1 . 1 43 43 TYR H H 1 8.3673 0.0000 . 1 . . 411637 . A 67 TYR H . 30875 1 363 . 1 . 1 43 43 TYR HA H 1 4.4573 0.0000 . 1 . . . . A 67 TYR HA . 30875 1 364 . 1 . 1 43 43 TYR HB2 H 1 2.9160 0.0000 . 2 . . 4391 . A 67 TYR HB2 . 30875 1 365 . 1 . 1 43 43 TYR HD1 H 1 7.0449 0.0000 . 3 . . . . A 67 TYR HD1 . 30875 1 366 . 1 . 1 43 43 TYR HE1 H 1 6.7480 0.0000 . 3 . . . . A 67 TYR HE1 . 30875 1 367 . 1 . 1 43 43 TYR CA C 13 59.2706 0.0000 . 1 . . . . A 67 TYR CA . 30875 1 368 . 1 . 1 43 43 TYR CB C 13 39.8740 0.0000 . 1 . . . . A 67 TYR CB . 30875 1 369 . 1 . 1 43 43 TYR CD1 C 13 128.0290 0.0000 . 3 . . . . A 67 TYR CD1 . 30875 1 370 . 1 . 1 43 43 TYR CE1 C 13 113.0640 0.0000 . 3 . . . . A 67 TYR CE1 . 30875 1 371 . 1 . 1 43 43 TYR N N 15 121.2247 0.0000 . 1 . . 411638 . A 67 TYR N . 30875 1 372 . 1 . 1 44 44 ASP H H 1 7.4798 0.0000 . 1 . . 411467 . A 68 ASP H . 30875 1 373 . 1 . 1 44 44 ASP HA H 1 4.7300 0.0000 . 1 . . . . A 68 ASP HA . 30875 1 374 . 1 . 1 44 44 ASP HB2 H 1 2.8068 0.0000 . 2 . . . . A 68 ASP HB2 . 30875 1 375 . 1 . 1 44 44 ASP HB3 H 1 2.5811 0.0000 . 2 . . . . A 68 ASP HB3 . 30875 1 376 . 1 . 1 44 44 ASP CA C 13 52.5219 0.0000 . 1 . . . . A 68 ASP CA . 30875 1 377 . 1 . 1 44 44 ASP CB C 13 44.3379 0.0000 . 1 . . . . A 68 ASP CB . 30875 1 378 . 1 . 1 44 44 ASP N N 15 126.7161 0.0000 . 1 . . 411468 . A 68 ASP N . 30875 1 379 . 1 . 1 45 45 PRO HA H 1 4.1538 0.0000 . 1 . . 4784 . A 69 PRO HA . 30875 1 380 . 1 . 1 45 45 PRO HB2 H 1 2.0342 0.0000 . 2 . . 4796 . A 69 PRO HB2 . 30875 1 381 . 1 . 1 45 45 PRO HB3 H 1 1.9791 0.0000 . 2 . . . . A 69 PRO HB3 . 30875 1 382 . 1 . 1 45 45 PRO HG2 H 1 2.3940 0.0000 . 2 . . 4799 . A 69 PRO HG2 . 30875 1 383 . 1 . 1 45 45 PRO HD2 H 1 3.8300 0.0000 . 2 . . . . A 69 PRO HD2 . 30875 1 384 . 1 . 1 45 45 PRO HD3 H 1 3.6546 0.0000 . 2 . . . . A 69 PRO HD3 . 30875 1 385 . 1 . 1 45 45 PRO CA C 13 65.3458 0.0000 . 1 . . . . A 69 PRO CA . 30875 1 386 . 1 . 1 45 45 PRO CB C 13 28.2137 0.0000 . 1 . . . . A 69 PRO CB . 30875 1 387 . 1 . 1 45 45 PRO CG C 13 33.3438 0.0000 . 1 . . 5684 . A 69 PRO CG . 30875 1 388 . 1 . 1 45 45 PRO CD C 13 52.3855 0.0000 . 1 . . 5654 . A 69 PRO CD . 30875 1 389 . 1 . 1 46 46 ARG H H 1 8.6045 0.0000 . 1 . . 411749 . A 70 ARG H . 30875 1 390 . 1 . 1 46 46 ARG HA H 1 4.1547 0.0000 . 1 . . . . A 70 ARG HA . 30875 1 391 . 1 . 1 46 46 ARG HB2 H 1 1.6297 0.0000 . 2 . . . . A 70 ARG HB2 . 30875 1 392 . 1 . 1 46 46 ARG HB3 H 1 1.8440 0.0000 . 2 . . . . A 70 ARG HB3 . 30875 1 393 . 1 . 1 46 46 ARG HG2 H 1 1.5816 0.0000 . 2 . . . . A 70 ARG HG2 . 30875 1 394 . 1 . 1 46 46 ARG HD2 H 1 3.1660 0.0000 . 2 . . . . A 70 ARG HD2 . 30875 1 395 . 1 . 1 46 46 ARG CA C 13 58.0290 0.0000 . 1 . . . . A 70 ARG CA . 30875 1 396 . 1 . 1 46 46 ARG CB C 13 30.7207 0.0000 . 1 . . . . A 70 ARG CB . 30875 1 397 . 1 . 1 46 46 ARG CG C 13 28.2434 0.0000 . 1 . . . . A 70 ARG CG . 30875 1 398 . 1 . 1 46 46 ARG CD C 13 44.2000 0.0000 . 1 . . . . A 70 ARG CD . 30875 1 399 . 1 . 1 46 46 ARG N N 15 117.3460 0.0000 . 1 . . 411750 . A 70 ARG N . 30875 1 400 . 1 . 1 47 47 CYS H H 1 8.0884 0.0000 . 1 . . 411755 . A 71 CYS H . 30875 1 401 . 1 . 1 47 47 CYS HA H 1 4.3300 0.0000 . 1 . . . . A 71 CYS HA . 30875 1 402 . 1 . 1 47 47 CYS HB2 H 1 3.3200 0.0000 . 2 . . 4652 . A 71 CYS HB2 . 30875 1 403 . 1 . 1 47 47 CYS HB3 H 1 3.1500 0.0000 . 2 . . 4655 . A 71 CYS HB3 . 30875 1 404 . 1 . 1 47 47 CYS CA C 13 57.7360 0.0000 . 1 . . . . A 71 CYS CA . 30875 1 405 . 1 . 1 47 47 CYS CB C 13 43.8330 0.0000 . 1 . . . . A 71 CYS CB . 30875 1 406 . 1 . 1 47 47 CYS N N 15 117.3152 0.0000 . 1 . . 411756 . A 71 CYS N . 30875 1 407 . 1 . 1 48 48 VAL H H 1 7.7286 0.0000 . 1 . . 411677 . A 72 VAL H . 30875 1 408 . 1 . 1 48 48 VAL HA H 1 4.0480 0.0000 . 1 . . 4430 . A 72 VAL HA . 30875 1 409 . 1 . 1 48 48 VAL HB H 1 2.0100 0.0000 . 1 . . 4433 . A 72 VAL HB . 30875 1 410 . 1 . 1 48 48 VAL HG11 H 1 0.8203 0.0000 . 2 . . . . A 72 VAL HG11 . 30875 1 411 . 1 . 1 48 48 VAL HG12 H 1 0.8203 0.0000 . 2 . . . . A 72 VAL HG12 . 30875 1 412 . 1 . 1 48 48 VAL HG13 H 1 0.8203 0.0000 . 2 . . . . A 72 VAL HG13 . 30875 1 413 . 1 . 1 48 48 VAL HG21 H 1 0.8565 0.0000 . 2 . . . . A 72 VAL HG21 . 30875 1 414 . 1 . 1 48 48 VAL HG22 H 1 0.8565 0.0000 . 2 . . . . A 72 VAL HG22 . 30875 1 415 . 1 . 1 48 48 VAL HG23 H 1 0.8565 0.0000 . 2 . . . . A 72 VAL HG23 . 30875 1 416 . 1 . 1 48 48 VAL CA C 13 63.5428 0.0000 . 1 . . . . A 72 VAL CA . 30875 1 417 . 1 . 1 48 48 VAL CB C 13 34.0347 0.0000 . 1 . . . . A 72 VAL CB . 30875 1 418 . 1 . 1 48 48 VAL CG1 C 13 22.2639 0.0000 . 2 . . . . A 72 VAL CG1 . 30875 1 419 . 1 . 1 48 48 VAL CG2 C 13 21.7752 0.0000 . 2 . . . . A 72 VAL CG2 . 30875 1 420 . 1 . 1 48 48 VAL N N 15 120.0899 0.0000 . 1 . . 411678 . A 72 VAL N . 30875 1 421 . 1 . 1 49 49 TYR H H 1 8.0786 0.0000 . 1 . . 411549 . A 73 TYR H . 30875 1 422 . 1 . 1 49 49 TYR HA H 1 4.5582 0.0000 . 1 . . . . A 73 TYR HA . 30875 1 423 . 1 . 1 49 49 TYR HB2 H 1 2.8842 0.0000 . 2 . . 4403 . A 73 TYR HB2 . 30875 1 424 . 1 . 1 49 49 TYR HD1 H 1 7.0063 0.0000 . 3 . . . . A 73 TYR HD1 . 30875 1 425 . 1 . 1 49 49 TYR HE1 H 1 6.7160 0.0000 . 3 . . . . A 73 TYR HE1 . 30875 1 426 . 1 . 1 49 49 TYR CA C 13 58.6356 0.0000 . 1 . . . . A 73 TYR CA . 30875 1 427 . 1 . 1 49 49 TYR CB C 13 40.2897 0.0000 . 1 . . . . A 73 TYR CB . 30875 1 428 . 1 . 1 49 49 TYR CD1 C 13 128.0758 0.0000 . 3 . . . . A 73 TYR CD1 . 30875 1 429 . 1 . 1 49 49 TYR CE1 C 13 112.9840 0.0000 . 3 . . . . A 73 TYR CE1 . 30875 1 430 . 1 . 1 49 49 TYR N N 15 123.6420 0.0000 . 1 . . 411550 . A 73 TYR N . 30875 1 431 . 1 . 1 50 50 ASP H H 1 8.1844 0.0000 . 1 . . 411507 . A 74 ASP H . 30875 1 432 . 1 . 1 50 50 ASP HA H 1 4.8044 0.0000 . 1 . . . . A 74 ASP HA . 30875 1 433 . 1 . 1 50 50 ASP HB2 H 1 2.6970 0.0000 . 2 . . . . A 74 ASP HB2 . 30875 1 434 . 1 . 1 50 50 ASP HB3 H 1 2.4453 0.0000 . 2 . . . . A 74 ASP HB3 . 30875 1 435 . 1 . 1 50 50 ASP CA C 13 52.0866 0.0000 . 1 . . . . A 74 ASP CA . 30875 1 436 . 1 . 1 50 50 ASP CB C 13 43.0066 0.0000 . 1 . . . . A 74 ASP CB . 30875 1 437 . 1 . 1 50 50 ASP N N 15 125.0451 0.0000 . 1 . . 411508 . A 74 ASP N . 30875 1 438 . 1 . 1 51 51 PRO HA H 1 4.2402 0.0000 . 1 . . 4718 . A 75 PRO HA . 30875 1 439 . 1 . 1 51 51 PRO HB2 H 1 2.2250 0.0000 . 2 . . 4730 . A 75 PRO HB2 . 30875 1 440 . 1 . 1 51 51 PRO HG2 H 1 1.9400 0.0000 . 2 . . 4733 . A 75 PRO HG2 . 30875 1 441 . 1 . 1 51 51 PRO HD2 H 1 3.4814 0.0000 . 2 . . 4757 . A 75 PRO HD2 . 30875 1 442 . 1 . 1 51 51 PRO CA C 13 64.8032 0.0000 . 1 . . . . A 75 PRO CA . 30875 1 443 . 1 . 1 51 51 PRO CB C 13 33.1213 0.0000 . 1 . . . . A 75 PRO CB . 30875 1 444 . 1 . 1 51 51 PRO CG C 13 27.8350 0.0000 . 1 . . 5567 . A 75 PRO CG . 30875 1 445 . 1 . 1 51 51 PRO CD C 13 51.8868 0.0000 . 1 . . 5537 . A 75 PRO CD . 30875 1 446 . 1 . 1 52 52 ARG H H 1 8.2170 0.0000 . 1 . . 411721 . A 76 ARG H . 30875 1 447 . 1 . 1 52 52 ARG HA H 1 4.1720 0.0000 . 1 . . 4994 . A 76 ARG HA . 30875 1 448 . 1 . 1 52 52 ARG HB2 H 1 1.7339 0.0000 . 2 . . 5000 . A 76 ARG HB2 . 30875 1 449 . 1 . 1 52 52 ARG HB3 H 1 1.7956 0.0000 . 2 . . . . A 76 ARG HB3 . 30875 1 450 . 1 . 1 52 52 ARG HG2 H 1 1.5800 0.0000 . 2 . . 5003 . A 76 ARG HG2 . 30875 1 451 . 1 . 1 52 52 ARG HD2 H 1 3.1440 0.0000 . 2 . . 4997 . A 76 ARG HD2 . 30875 1 452 . 1 . 1 52 52 ARG CA C 13 57.6460 0.0000 . 1 . . . . A 76 ARG CA . 30875 1 453 . 1 . 1 52 52 ARG CB C 13 31.2902 0.0000 . 1 . . . . A 76 ARG CB . 30875 1 454 . 1 . 1 52 52 ARG CG C 13 28.0010 0.0000 . 1 . . 5960 . A 76 ARG CG . 30875 1 455 . 1 . 1 52 52 ARG CD C 13 44.1770 0.0000 . 1 . . 5954 . A 76 ARG CD . 30875 1 456 . 1 . 1 52 52 ARG N N 15 119.0399 0.0000 . 1 . . 411722 . A 76 ARG N . 30875 1 457 . 1 . 1 53 53 GLY H H 1 8.0031 0.0000 . 1 . . 412007 . A 77 GLY H . 30875 1 458 . 1 . 1 53 53 GLY HA2 H 1 3.8608 0.0000 . 2 . . . . A 77 GLY HA2 . 30875 1 459 . 1 . 1 53 53 GLY HA3 H 1 3.8271 0.0000 . 2 . . . . A 77 GLY HA3 . 30875 1 460 . 1 . 1 53 53 GLY CA C 13 46.5258 0.0000 . 1 . . . . A 77 GLY CA . 30875 1 461 . 1 . 1 53 53 GLY N N 15 107.9510 0.0000 . 1 . . 412008 . A 77 GLY N . 30875 1 462 . 1 . 1 54 54 HIS HD2 H 1 7.1839 0.0000 . 1 . . . . A 78 HIS HD2 . 30875 1 463 . 1 . 1 54 54 HIS HE1 H 1 8.4063 0.0000 . 1 . . . . A 78 HIS HE1 . 30875 1 464 . 1 . 1 54 54 HIS CD2 C 13 115.0370 0.0000 . 1 . . . . A 78 HIS CD2 . 30875 1 465 . 1 . 1 54 54 HIS CE1 C 13 131.5708 0.0000 . 1 . . . . A 78 HIS CE1 . 30875 1 466 . 1 . 1 55 55 THR HA H 1 4.3369 0.0000 . 1 . . 4958 . A 79 THR HA . 30875 1 467 . 1 . 1 55 55 THR HB H 1 4.1996 0.0000 . 1 . . . . A 79 THR HB . 30875 1 468 . 1 . 1 55 55 THR HG21 H 1 1.1320 0.0000 . 1 . . 4976 . A 79 THR HG21 . 30875 1 469 . 1 . 1 55 55 THR HG22 H 1 1.1320 0.0000 . 1 . . 4976 . A 79 THR HG22 . 30875 1 470 . 1 . 1 55 55 THR HG23 H 1 1.1320 0.0000 . 1 . . 4976 . A 79 THR HG23 . 30875 1 471 . 1 . 1 55 55 THR CA C 13 63.1228 0.0000 . 1 . . . . A 79 THR CA . 30875 1 472 . 1 . 1 55 55 THR CB C 13 71.0333 0.0000 . 1 . . . . A 79 THR CB . 30875 1 473 . 1 . 1 55 55 THR CG2 C 13 22.4510 0.0000 . 1 . . 5933 . A 79 THR CG2 . 30875 1 474 . 1 . 1 56 56 GLY H H 1 8.3679 0.0000 . 1 . . 411927 . A 80 GLY H . 30875 1 475 . 1 . 1 56 56 GLY HA2 H 1 4.0046 0.0000 . 2 . . 4916 . A 80 GLY HA2 . 30875 1 476 . 1 . 1 56 56 GLY CA C 13 46.4209 0.0000 . 1 . . . . A 80 GLY CA . 30875 1 477 . 1 . 1 56 56 GLY N N 15 111.2362 0.0000 . 1 . . 411928 . A 80 GLY N . 30875 1 478 . 1 . 1 57 57 THR H H 1 8.0713 0.0000 . 1 . . 411899 . A 81 THR H . 30875 1 479 . 1 . 1 57 57 THR HA H 1 4.2260 0.0000 . 1 . . 4832 . A 81 THR HA . 30875 1 480 . 1 . 1 57 57 THR HG21 H 1 1.1540 0.0000 . 1 . . 4871 . A 81 THR HG21 . 30875 1 481 . 1 . 1 57 57 THR HG22 H 1 1.1540 0.0000 . 1 . . 4871 . A 81 THR HG22 . 30875 1 482 . 1 . 1 57 57 THR HG23 H 1 1.1540 0.0000 . 1 . . 4871 . A 81 THR HG23 . 30875 1 483 . 1 . 1 57 57 THR CA C 13 62.6947 0.0000 . 1 . . . . A 81 THR CA . 30875 1 484 . 1 . 1 57 57 THR CB C 13 70.9806 0.0000 . 1 . . . . A 81 THR CB . 30875 1 485 . 1 . 1 57 57 THR CG2 C 13 22.5080 0.0000 . 1 . . 5789 . A 81 THR CG2 . 30875 1 486 . 1 . 1 57 57 THR N N 15 113.4676 0.0000 . 1 . . 411900 . A 81 THR N . 30875 1 487 . 1 . 1 58 58 THR H H 1 8.1997 0.0000 . 1 . . 411823 . A 82 THR H . 30875 1 488 . 1 . 1 58 58 THR HB H 1 4.2286 0.0000 . 1 . . . . A 82 THR HB . 30875 1 489 . 1 . 1 58 58 THR CB C 13 71.0240 0.0000 . 1 . . . . A 82 THR CB . 30875 1 490 . 1 . 1 58 58 THR N N 15 116.0932 0.0000 . 1 . . 411824 . A 82 THR N . 30875 1 491 . 1 . 1 59 59 ASN H H 1 8.0635 0.0000 . 1 . . 411491 . A 83 ASN H . 30875 1 492 . 1 . 1 59 59 ASN HB2 H 1 2.8700 0.0000 . 2 . . . . A 83 ASN HB2 . 30875 1 493 . 1 . 1 59 59 ASN N N 15 126.4129 0.0000 . 1 . . 411492 . A 83 ASN N . 30875 1 stop_ save_