data_30844 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30844 _Entry.Title ; High resolution NMR solution structure of a de novo designed minimal thioredoxin fold protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-13 _Entry.Accession_date 2021-01-13 _Entry.Last_release_date 2021-01-29 _Entry.Original_release_date 2021-01-29 _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 J. Urbauer J. L. . . 30844 2 E. Strauch E. M. . . 30844 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30844 'de novo designed' . 30844 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30844 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 292 30844 '15N chemical shifts' 64 30844 '1H chemical shifts' 447 30844 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 . . 2023-03-03 2021-01-13 update BMRB 'update entry citation' 30844 1 . . 2022-07-06 2021-01-13 original author 'original release' 30844 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LDF 'BMRB Entry Tracking System' 30844 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30844 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36418330 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sampling of structure and sequence space of small protein folds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 7151 _Citation.Page_last 7151 _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 T. Linsky T. . . . 30844 1 2 K. Noble K. . . . 30844 1 3 A. Tobin A. . . . 30844 1 4 R. Crow R. . . . 30844 1 5 L. Carter L. . . . 30844 1 6 J. Urbauer J. L. . . 30844 1 7 D. Baker D. . . . 30844 1 8 E. Strauch E. M. . . 30844 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30844 _Assembly.ID 1 _Assembly.Name 'Minimal thioredoxin fold protein, ems_thioM_802' _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 . . . . . . 30844 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30844 _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 ; MDEVKVHVGDDQFEEVSREI KKAGWKVEVHKHPSNTSQVT VTKGNKQWTFKDPKQAVEFV QKSLEHHHHHH ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8366.353 _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 . MET . 30844 1 2 . ASP . 30844 1 3 . GLU . 30844 1 4 . VAL . 30844 1 5 . LYS . 30844 1 6 . VAL . 30844 1 7 . HIS . 30844 1 8 . VAL . 30844 1 9 . GLY . 30844 1 10 . ASP . 30844 1 11 . ASP . 30844 1 12 . GLN . 30844 1 13 . PHE . 30844 1 14 . GLU . 30844 1 15 . GLU . 30844 1 16 . VAL . 30844 1 17 . SER . 30844 1 18 . ARG . 30844 1 19 . GLU . 30844 1 20 . ILE . 30844 1 21 . LYS . 30844 1 22 . LYS . 30844 1 23 . ALA . 30844 1 24 . GLY . 30844 1 25 . TRP . 30844 1 26 . LYS . 30844 1 27 . VAL . 30844 1 28 . GLU . 30844 1 29 . VAL . 30844 1 30 . HIS . 30844 1 31 . LYS . 30844 1 32 . HIS . 30844 1 33 . PRO . 30844 1 34 . SER . 30844 1 35 . ASN . 30844 1 36 . THR . 30844 1 37 . SER . 30844 1 38 . GLN . 30844 1 39 . VAL . 30844 1 40 . THR . 30844 1 41 . VAL . 30844 1 42 . THR . 30844 1 43 . LYS . 30844 1 44 . GLY . 30844 1 45 . ASN . 30844 1 46 . LYS . 30844 1 47 . GLN . 30844 1 48 . TRP . 30844 1 49 . THR . 30844 1 50 . PHE . 30844 1 51 . LYS . 30844 1 52 . ASP . 30844 1 53 . PRO . 30844 1 54 . LYS . 30844 1 55 . GLN . 30844 1 56 . ALA . 30844 1 57 . VAL . 30844 1 58 . GLU . 30844 1 59 . PHE . 30844 1 60 . VAL . 30844 1 61 . GLN . 30844 1 62 . LYS . 30844 1 63 . SER . 30844 1 64 . LEU . 30844 1 65 . GLU . 30844 1 66 . HIS . 30844 1 67 . HIS . 30844 1 68 . HIS . 30844 1 69 . HIS . 30844 1 70 . HIS . 30844 1 71 . HIS . 30844 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 . MET 1 1 30844 1 . ASP 2 2 30844 1 . GLU 3 3 30844 1 . VAL 4 4 30844 1 . LYS 5 5 30844 1 . VAL 6 6 30844 1 . HIS 7 7 30844 1 . VAL 8 8 30844 1 . GLY 9 9 30844 1 . ASP 10 10 30844 1 . ASP 11 11 30844 1 . GLN 12 12 30844 1 . PHE 13 13 30844 1 . GLU 14 14 30844 1 . GLU 15 15 30844 1 . VAL 16 16 30844 1 . SER 17 17 30844 1 . ARG 18 18 30844 1 . GLU 19 19 30844 1 . ILE 20 20 30844 1 . LYS 21 21 30844 1 . LYS 22 22 30844 1 . ALA 23 23 30844 1 . GLY 24 24 30844 1 . TRP 25 25 30844 1 . LYS 26 26 30844 1 . VAL 27 27 30844 1 . GLU 28 28 30844 1 . VAL 29 29 30844 1 . HIS 30 30 30844 1 . LYS 31 31 30844 1 . HIS 32 32 30844 1 . PRO 33 33 30844 1 . SER 34 34 30844 1 . ASN 35 35 30844 1 . THR 36 36 30844 1 . SER 37 37 30844 1 . GLN 38 38 30844 1 . VAL 39 39 30844 1 . THR 40 40 30844 1 . VAL 41 41 30844 1 . THR 42 42 30844 1 . LYS 43 43 30844 1 . GLY 44 44 30844 1 . ASN 45 45 30844 1 . LYS 46 46 30844 1 . GLN 47 47 30844 1 . TRP 48 48 30844 1 . THR 49 49 30844 1 . PHE 50 50 30844 1 . LYS 51 51 30844 1 . ASP 52 52 30844 1 . PRO 53 53 30844 1 . LYS 54 54 30844 1 . GLN 55 55 30844 1 . ALA 56 56 30844 1 . VAL 57 57 30844 1 . GLU 58 58 30844 1 . PHE 59 59 30844 1 . VAL 60 60 30844 1 . GLN 61 61 30844 1 . LYS 62 62 30844 1 . SER 63 63 30844 1 . LEU 64 64 30844 1 . GLU 65 65 30844 1 . HIS 66 66 30844 1 . HIS 67 67 30844 1 . HIS 68 68 30844 1 . HIS 69 69 30844 1 . HIS 70 70 30844 1 . HIS 71 71 30844 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 30844 _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 . 32630 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 30844 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 30844 _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 . . . . . . . . . . 30844 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30844 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM sodium phosphate, 10 mM sodium chloride, 0.6 mM [U-98% 13C; U-98% 15N] ems_thioM_802 (protein), 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 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30844 1 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30844 1 3 'ems_thioM_802 (protein)' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30844 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 30844 _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 pH 6.8 . pH 30844 1 pressure 1 . atm 30844 1 temperature 298 . K 30844 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30844 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30844 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30844 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30844 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30844 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30844 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30844 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30844 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30844 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30844 _Software.ID 4 _Software.Type . _Software.Name Felix _Software.Version 2007 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc., now Felix NMR, Inc., Steve Unger' . . 30844 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30844 4 'peak picking' . 30844 4 processing . 30844 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30844 _Software.ID 5 _Software.Type . _Software.Name VnmrJ _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'VnmrJ, Agilent' . . 30844 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30844 5 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 30844 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30844 _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 . . . 30844 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 30844 _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 . . . . . . . . . . . . . . . . . 30844 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 8 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 9 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 12 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 15 '2D HBCBCGCDHD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 16 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 17 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 18 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 1 19 '3D 1H-TOCSY relayed ct 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30844 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 30844 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'external DSS in D2O' 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 0.000 internal indirect 0.251449530 . . . . . 30844 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30844 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30844 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 30844 _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' . . . 30844 1 2 '2D 1H-13C HSQC' . . . 30844 1 3 '2D 1H-13C HSQC aromatic' . . . 30844 1 4 '3D HNCA' . . . 30844 1 5 '3D HN(CO)CA' . . . 30844 1 6 '3D HNCACB' . . . 30844 1 7 '3D CBCA(CO)NH' . . . 30844 1 8 '3D HNCO' . . . 30844 1 9 '3D HN(CA)CO' . . . 30844 1 10 '3D HBHA(CO)NH' . . . 30844 1 11 '3D HCCH-TOCSY' . . . 30844 1 12 '3D HCCH-COSY' . . . 30844 1 13 '3D 1H-13C NOESY aliphatic' . . . 30844 1 14 '3D 1H-15N NOESY' . . . 30844 1 15 '2D HBCBCGCDHD' . . . 30844 1 16 '3D H(CCO)NH' . . . 30844 1 17 '3D C(CO)NH' . . . 30844 1 18 '3D 1H-13C NOESY aromatic' . . . 30844 1 19 '3D 1H-TOCSY relayed ct 1H-13C HMQC' . . . 30844 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP HA H 1 4.63 0.02 . 1 . . . . A 2 ASP HA . 30844 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.63 0.02 . 2 . . . . A 2 ASP HB2 . 30844 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.52 0.02 . 2 . . . . A 2 ASP HB3 . 30844 1 4 . 1 . 1 2 2 ASP C C 13 175.08 0.10 . 1 . . . . A 2 ASP C . 30844 1 5 . 1 . 1 2 2 ASP CA C 13 54.71 0.10 . 1 . . . . A 2 ASP CA . 30844 1 6 . 1 . 1 2 2 ASP CB C 13 41.42 0.10 . 1 . . . . A 2 ASP CB . 30844 1 7 . 1 . 1 3 3 GLU H H 1 8.64 0.02 . 1 . . . . A 3 GLU H . 30844 1 8 . 1 . 1 3 3 GLU HA H 1 4.35 0.02 . 1 . . . . A 3 GLU HA . 30844 1 9 . 1 . 1 3 3 GLU HB2 H 1 2.04 0.02 . 2 . . . . A 3 GLU HB2 . 30844 1 10 . 1 . 1 3 3 GLU HB3 H 1 1.95 0.02 . 2 . . . . A 3 GLU HB3 . 30844 1 11 . 1 . 1 3 3 GLU HG2 H 1 2.32 0.02 . 2 . . . . A 3 GLU HG2 . 30844 1 12 . 1 . 1 3 3 GLU HG3 H 1 2.32 0.02 . 2 . . . . A 3 GLU HG3 . 30844 1 13 . 1 . 1 3 3 GLU C C 13 176.25 0.10 . 1 . . . . A 3 GLU C . 30844 1 14 . 1 . 1 3 3 GLU CA C 13 56.76 0.10 . 1 . . . . A 3 GLU CA . 30844 1 15 . 1 . 1 3 3 GLU CB C 13 30.68 0.10 . 1 . . . . A 3 GLU CB . 30844 1 16 . 1 . 1 3 3 GLU CG C 13 36.55 0.10 . 1 . . . . A 3 GLU CG . 30844 1 17 . 1 . 1 3 3 GLU N N 15 121.01 0.10 . 1 . . . . A 3 GLU N . 30844 1 18 . 1 . 1 4 4 VAL H H 1 8.65 0.02 . 1 . . . . A 4 VAL H . 30844 1 19 . 1 . 1 4 4 VAL HA H 1 4.91 0.02 . 1 . . . . A 4 VAL HA . 30844 1 20 . 1 . 1 4 4 VAL HB H 1 1.97 0.02 . 1 . . . . A 4 VAL HB . 30844 1 21 . 1 . 1 4 4 VAL HG11 H 1 0.86 0.02 . 2 . . . . A 4 VAL HG11 . 30844 1 22 . 1 . 1 4 4 VAL HG12 H 1 0.86 0.02 . 2 . . . . A 4 VAL HG12 . 30844 1 23 . 1 . 1 4 4 VAL HG13 H 1 0.86 0.02 . 2 . . . . A 4 VAL HG13 . 30844 1 24 . 1 . 1 4 4 VAL HG21 H 1 0.89 0.02 . 2 . . . . A 4 VAL HG21 . 30844 1 25 . 1 . 1 4 4 VAL HG22 H 1 0.89 0.02 . 2 . . . . A 4 VAL HG22 . 30844 1 26 . 1 . 1 4 4 VAL HG23 H 1 0.89 0.02 . 2 . . . . A 4 VAL HG23 . 30844 1 27 . 1 . 1 4 4 VAL C C 13 175.10 0.10 . 1 . . . . A 4 VAL C . 30844 1 28 . 1 . 1 4 4 VAL CA C 13 61.81 0.10 . 1 . . . . A 4 VAL CA . 30844 1 29 . 1 . 1 4 4 VAL CB C 13 33.06 0.10 . 1 . . . . A 4 VAL CB . 30844 1 30 . 1 . 1 4 4 VAL CG1 C 13 22.02 0.10 . 2 . . . . A 4 VAL CG1 . 30844 1 31 . 1 . 1 4 4 VAL CG2 C 13 22.13 0.10 . 2 . . . . A 4 VAL CG2 . 30844 1 32 . 1 . 1 4 4 VAL N N 15 123.89 0.10 . 1 . . . . A 4 VAL N . 30844 1 33 . 1 . 1 5 5 LYS H H 1 8.85 0.02 . 1 . . . . A 5 LYS H . 30844 1 34 . 1 . 1 5 5 LYS HA H 1 5.14 0.02 . 1 . . . . A 5 LYS HA . 30844 1 35 . 1 . 1 5 5 LYS HB2 H 1 1.87 0.02 . 2 . . . . A 5 LYS HB2 . 30844 1 36 . 1 . 1 5 5 LYS HB3 H 1 1.57 0.02 . 2 . . . . A 5 LYS HB3 . 30844 1 37 . 1 . 1 5 5 LYS HG2 H 1 1.41 0.02 . 2 . . . . A 5 LYS HG2 . 30844 1 38 . 1 . 1 5 5 LYS HG3 H 1 1.43 0.02 . 2 . . . . A 5 LYS HG3 . 30844 1 39 . 1 . 1 5 5 LYS HD2 H 1 1.62 0.02 . 2 . . . . A 5 LYS HD2 . 30844 1 40 . 1 . 1 5 5 LYS HD3 H 1 1.59 0.02 . 2 . . . . A 5 LYS HD3 . 30844 1 41 . 1 . 1 5 5 LYS HE2 H 1 2.92 0.02 . 2 . . . . A 5 LYS HE2 . 30844 1 42 . 1 . 1 5 5 LYS HE3 H 1 2.94 0.02 . 2 . . . . A 5 LYS HE3 . 30844 1 43 . 1 . 1 5 5 LYS C C 13 174.62 0.10 . 1 . . . . A 5 LYS C . 30844 1 44 . 1 . 1 5 5 LYS CA C 13 54.79 0.10 . 1 . . . . A 5 LYS CA . 30844 1 45 . 1 . 1 5 5 LYS CB C 13 36.74 0.10 . 1 . . . . A 5 LYS CB . 30844 1 46 . 1 . 1 5 5 LYS CG C 13 25.36 0.10 . 1 . . . . A 5 LYS CG . 30844 1 47 . 1 . 1 5 5 LYS CD C 13 29.90 0.10 . 1 . . . . A 5 LYS CD . 30844 1 48 . 1 . 1 5 5 LYS CE C 13 42.30 0.10 . 1 . . . . A 5 LYS CE . 30844 1 49 . 1 . 1 5 5 LYS N N 15 124.96 0.10 . 1 . . . . A 5 LYS N . 30844 1 50 . 1 . 1 6 6 VAL H H 1 8.62 0.02 . 1 . . . . A 6 VAL H . 30844 1 51 . 1 . 1 6 6 VAL HA H 1 5.01 0.02 . 1 . . . . A 6 VAL HA . 30844 1 52 . 1 . 1 6 6 VAL HB H 1 1.92 0.02 . 1 . . . . A 6 VAL HB . 30844 1 53 . 1 . 1 6 6 VAL HG11 H 1 0.81 0.02 . 2 . . . . A 6 VAL HG11 . 30844 1 54 . 1 . 1 6 6 VAL HG12 H 1 0.81 0.02 . 2 . . . . A 6 VAL HG12 . 30844 1 55 . 1 . 1 6 6 VAL HG13 H 1 0.81 0.02 . 2 . . . . A 6 VAL HG13 . 30844 1 56 . 1 . 1 6 6 VAL HG21 H 1 0.82 0.02 . 2 . . . . A 6 VAL HG21 . 30844 1 57 . 1 . 1 6 6 VAL HG22 H 1 0.82 0.02 . 2 . . . . A 6 VAL HG22 . 30844 1 58 . 1 . 1 6 6 VAL HG23 H 1 0.82 0.02 . 2 . . . . A 6 VAL HG23 . 30844 1 59 . 1 . 1 6 6 VAL C C 13 173.55 0.10 . 1 . . . . A 6 VAL C . 30844 1 60 . 1 . 1 6 6 VAL CA C 13 60.91 0.10 . 1 . . . . A 6 VAL CA . 30844 1 61 . 1 . 1 6 6 VAL CB C 13 34.57 0.10 . 1 . . . . A 6 VAL CB . 30844 1 62 . 1 . 1 6 6 VAL CG1 C 13 22.19 0.10 . 2 . . . . A 6 VAL CG1 . 30844 1 63 . 1 . 1 6 6 VAL CG2 C 13 22.19 0.10 . 2 . . . . A 6 VAL CG2 . 30844 1 64 . 1 . 1 6 6 VAL N N 15 121.52 0.10 . 1 . . . . A 6 VAL N . 30844 1 65 . 1 . 1 7 7 HIS H H 1 9.46 0.02 . 1 . . . . A 7 HIS H . 30844 1 66 . 1 . 1 7 7 HIS HA H 1 5.60 0.02 . 1 . . . . A 7 HIS HA . 30844 1 67 . 1 . 1 7 7 HIS HB2 H 1 3.07 0.02 . 2 . . . . A 7 HIS HB2 . 30844 1 68 . 1 . 1 7 7 HIS HB3 H 1 2.75 0.02 . 2 . . . . A 7 HIS HB3 . 30844 1 69 . 1 . 1 7 7 HIS HD2 H 1 6.75 0.02 . 1 . . . . A 7 HIS HD2 . 30844 1 70 . 1 . 1 7 7 HIS C C 13 174.88 0.10 . 1 . . . . A 7 HIS C . 30844 1 71 . 1 . 1 7 7 HIS CA C 13 55.55 0.10 . 1 . . . . A 7 HIS CA . 30844 1 72 . 1 . 1 7 7 HIS CB C 13 32.64 0.10 . 1 . . . . A 7 HIS CB . 30844 1 73 . 1 . 1 7 7 HIS CD2 C 13 119.23 0.10 . 1 . . . . A 7 HIS CD2 . 30844 1 74 . 1 . 1 7 7 HIS N N 15 126.92 0.10 . 1 . . . . A 7 HIS N . 30844 1 75 . 1 . 1 8 8 VAL H H 1 8.92 0.02 . 1 . . . . A 8 VAL H . 30844 1 76 . 1 . 1 8 8 VAL HA H 1 5.00 0.02 . 1 . . . . A 8 VAL HA . 30844 1 77 . 1 . 1 8 8 VAL HB H 1 2.19 0.02 . 1 . . . . A 8 VAL HB . 30844 1 78 . 1 . 1 8 8 VAL HG11 H 1 1.08 0.02 . 2 . . . . A 8 VAL HG11 . 30844 1 79 . 1 . 1 8 8 VAL HG12 H 1 1.08 0.02 . 2 . . . . A 8 VAL HG12 . 30844 1 80 . 1 . 1 8 8 VAL HG13 H 1 1.08 0.02 . 2 . . . . A 8 VAL HG13 . 30844 1 81 . 1 . 1 8 8 VAL HG21 H 1 1.16 0.02 . 2 . . . . A 8 VAL HG21 . 30844 1 82 . 1 . 1 8 8 VAL HG22 H 1 1.16 0.02 . 2 . . . . A 8 VAL HG22 . 30844 1 83 . 1 . 1 8 8 VAL HG23 H 1 1.16 0.02 . 2 . . . . A 8 VAL HG23 . 30844 1 84 . 1 . 1 8 8 VAL C C 13 173.83 0.10 . 1 . . . . A 8 VAL C . 30844 1 85 . 1 . 1 8 8 VAL CA C 13 59.40 0.10 . 1 . . . . A 8 VAL CA . 30844 1 86 . 1 . 1 8 8 VAL CB C 13 35.69 0.10 . 1 . . . . A 8 VAL CB . 30844 1 87 . 1 . 1 8 8 VAL CG1 C 13 22.07 0.10 . 2 . . . . A 8 VAL CG1 . 30844 1 88 . 1 . 1 8 8 VAL CG2 C 13 21.91 0.10 . 2 . . . . A 8 VAL CG2 . 30844 1 89 . 1 . 1 8 8 VAL N N 15 119.62 0.10 . 1 . . . . A 8 VAL N . 30844 1 90 . 1 . 1 9 9 GLY H H 1 8.99 0.02 . 1 . . . . A 9 GLY H . 30844 1 91 . 1 . 1 9 9 GLY HA2 H 1 4.71 0.02 . 2 . . . . A 9 GLY HA2 . 30844 1 92 . 1 . 1 9 9 GLY HA3 H 1 4.14 0.02 . 2 . . . . A 9 GLY HA3 . 30844 1 93 . 1 . 1 9 9 GLY C C 13 175.26 0.10 . 1 . . . . A 9 GLY C . 30844 1 94 . 1 . 1 9 9 GLY CA C 13 45.14 0.10 . 1 . . . . A 9 GLY CA . 30844 1 95 . 1 . 1 9 9 GLY N N 15 113.42 0.10 . 1 . . . . A 9 GLY N . 30844 1 96 . 1 . 1 10 10 ASP H H 1 8.56 0.02 . 1 . . . . A 10 ASP H . 30844 1 97 . 1 . 1 10 10 ASP HA H 1 4.22 0.02 . 1 . . . . A 10 ASP HA . 30844 1 98 . 1 . 1 10 10 ASP HB2 H 1 2.66 0.02 . 2 . . . . A 10 ASP HB2 . 30844 1 99 . 1 . 1 10 10 ASP HB3 H 1 2.65 0.02 . 2 . . . . A 10 ASP HB3 . 30844 1 100 . 1 . 1 10 10 ASP C C 13 178.09 0.10 . 1 . . . . A 10 ASP C . 30844 1 101 . 1 . 1 10 10 ASP CA C 13 58.19 0.10 . 1 . . . . A 10 ASP CA . 30844 1 102 . 1 . 1 10 10 ASP CB C 13 41.75 0.10 . 1 . . . . A 10 ASP CB . 30844 1 103 . 1 . 1 10 10 ASP N N 15 119.21 0.10 . 1 . . . . A 10 ASP N . 30844 1 104 . 1 . 1 11 11 ASP H H 1 8.95 0.02 . 1 . . . . A 11 ASP H . 30844 1 105 . 1 . 1 11 11 ASP HA H 1 4.46 0.02 . 1 . . . . A 11 ASP HA . 30844 1 106 . 1 . 1 11 11 ASP HB2 H 1 2.81 0.02 . 2 . . . . A 11 ASP HB2 . 30844 1 107 . 1 . 1 11 11 ASP HB3 H 1 2.75 0.02 . 2 . . . . A 11 ASP HB3 . 30844 1 108 . 1 . 1 11 11 ASP C C 13 177.32 0.10 . 1 . . . . A 11 ASP C . 30844 1 109 . 1 . 1 11 11 ASP CA C 13 56.47 0.10 . 1 . . . . A 11 ASP CA . 30844 1 110 . 1 . 1 11 11 ASP CB C 13 39.76 0.10 . 1 . . . . A 11 ASP CB . 30844 1 111 . 1 . 1 11 11 ASP N N 15 115.96 0.10 . 1 . . . . A 11 ASP N . 30844 1 112 . 1 . 1 12 12 GLN H H 1 7.41 0.02 . 1 . . . . A 12 GLN H . 30844 1 113 . 1 . 1 12 12 GLN HA H 1 4.85 0.02 . 1 . . . . A 12 GLN HA . 30844 1 114 . 1 . 1 12 12 GLN HB2 H 1 2.09 0.02 . 2 . . . . A 12 GLN HB2 . 30844 1 115 . 1 . 1 12 12 GLN HB3 H 1 1.92 0.02 . 2 . . . . A 12 GLN HB3 . 30844 1 116 . 1 . 1 12 12 GLN HG2 H 1 2.30 0.02 . 2 . . . . A 12 GLN HG2 . 30844 1 117 . 1 . 1 12 12 GLN HG3 H 1 2.34 0.02 . 2 . . . . A 12 GLN HG3 . 30844 1 118 . 1 . 1 12 12 GLN C C 13 175.53 0.10 . 1 . . . . A 12 GLN C . 30844 1 119 . 1 . 1 12 12 GLN CA C 13 55.60 0.10 . 1 . . . . A 12 GLN CA . 30844 1 120 . 1 . 1 12 12 GLN CB C 13 30.33 0.10 . 1 . . . . A 12 GLN CB . 30844 1 121 . 1 . 1 12 12 GLN CG C 13 34.17 0.10 . 1 . . . . A 12 GLN CG . 30844 1 122 . 1 . 1 12 12 GLN N N 15 116.20 0.10 . 1 . . . . A 12 GLN N . 30844 1 123 . 1 . 1 13 13 PHE H H 1 7.68 0.02 . 1 . . . . A 13 PHE H . 30844 1 124 . 1 . 1 13 13 PHE HA H 1 3.87 0.02 . 1 . . . . A 13 PHE HA . 30844 1 125 . 1 . 1 13 13 PHE HB2 H 1 3.24 0.02 . 2 . . . . A 13 PHE HB2 . 30844 1 126 . 1 . 1 13 13 PHE HB3 H 1 3.07 0.02 . 2 . . . . A 13 PHE HB3 . 30844 1 127 . 1 . 1 13 13 PHE HD1 H 1 7.00 0.02 . 3 . . . . A 13 PHE HD1 . 30844 1 128 . 1 . 1 13 13 PHE HD2 H 1 7.00 0.02 . 3 . . . . A 13 PHE HD2 . 30844 1 129 . 1 . 1 13 13 PHE HE1 H 1 7.20 0.02 . 3 . . . . A 13 PHE HE1 . 30844 1 130 . 1 . 1 13 13 PHE HE2 H 1 7.20 0.02 . 3 . . . . A 13 PHE HE2 . 30844 1 131 . 1 . 1 13 13 PHE C C 13 177.09 0.10 . 1 . . . . A 13 PHE C . 30844 1 132 . 1 . 1 13 13 PHE CA C 13 62.65 0.10 . 1 . . . . A 13 PHE CA . 30844 1 133 . 1 . 1 13 13 PHE CB C 13 40.01 0.10 . 1 . . . . A 13 PHE CB . 30844 1 134 . 1 . 1 13 13 PHE CD1 C 13 131.67 0.10 . 3 . . . . A 13 PHE CD1 . 30844 1 135 . 1 . 1 13 13 PHE CD2 C 13 131.67 0.10 . 3 . . . . A 13 PHE CD2 . 30844 1 136 . 1 . 1 13 13 PHE CE1 C 13 131.95 0.10 . 3 . . . . A 13 PHE CE1 . 30844 1 137 . 1 . 1 13 13 PHE CE2 C 13 131.95 0.10 . 3 . . . . A 13 PHE CE2 . 30844 1 138 . 1 . 1 13 13 PHE N N 15 121.08 0.10 . 1 . . . . A 13 PHE N . 30844 1 139 . 1 . 1 14 14 GLU H H 1 9.30 0.02 . 1 . . . . A 14 GLU H . 30844 1 140 . 1 . 1 14 14 GLU HA H 1 3.74 0.02 . 1 . . . . A 14 GLU HA . 30844 1 141 . 1 . 1 14 14 GLU HB2 H 1 2.07 0.02 . 2 . . . . A 14 GLU HB2 . 30844 1 142 . 1 . 1 14 14 GLU HB3 H 1 2.03 0.02 . 2 . . . . A 14 GLU HB3 . 30844 1 143 . 1 . 1 14 14 GLU HG2 H 1 2.34 0.02 . 2 . . . . A 14 GLU HG2 . 30844 1 144 . 1 . 1 14 14 GLU HG3 H 1 2.42 0.02 . 2 . . . . A 14 GLU HG3 . 30844 1 145 . 1 . 1 14 14 GLU C C 13 178.52 0.10 . 1 . . . . A 14 GLU C . 30844 1 146 . 1 . 1 14 14 GLU CA C 13 60.11 0.10 . 1 . . . . A 14 GLU CA . 30844 1 147 . 1 . 1 14 14 GLU CB C 13 28.69 0.10 . 1 . . . . A 14 GLU CB . 30844 1 148 . 1 . 1 14 14 GLU CG C 13 36.28 0.10 . 1 . . . . A 14 GLU CG . 30844 1 149 . 1 . 1 14 14 GLU N N 15 121.13 0.10 . 1 . . . . A 14 GLU N . 30844 1 150 . 1 . 1 15 15 GLU H H 1 8.43 0.02 . 1 . . . . A 15 GLU H . 30844 1 151 . 1 . 1 15 15 GLU HA H 1 3.93 0.02 . 1 . . . . A 15 GLU HA . 30844 1 152 . 1 . 1 15 15 GLU HB2 H 1 2.09 0.02 . 2 . . . . A 15 GLU HB2 . 30844 1 153 . 1 . 1 15 15 GLU HB3 H 1 1.93 0.02 . 2 . . . . A 15 GLU HB3 . 30844 1 154 . 1 . 1 15 15 GLU HG2 H 1 2.18 0.02 . 2 . . . . A 15 GLU HG2 . 30844 1 155 . 1 . 1 15 15 GLU HG3 H 1 2.24 0.02 . 2 . . . . A 15 GLU HG3 . 30844 1 156 . 1 . 1 15 15 GLU C C 13 178.46 0.10 . 1 . . . . A 15 GLU C . 30844 1 157 . 1 . 1 15 15 GLU CA C 13 59.57 0.10 . 1 . . . . A 15 GLU CA . 30844 1 158 . 1 . 1 15 15 GLU CB C 13 29.60 0.10 . 1 . . . . A 15 GLU CB . 30844 1 159 . 1 . 1 15 15 GLU CG C 13 35.91 0.10 . 1 . . . . A 15 GLU CG . 30844 1 160 . 1 . 1 15 15 GLU N N 15 119.73 0.10 . 1 . . . . A 15 GLU N . 30844 1 161 . 1 . 1 16 16 VAL H H 1 7.88 0.02 . 1 . . . . A 16 VAL H . 30844 1 162 . 1 . 1 16 16 VAL HA H 1 3.47 0.02 . 1 . . . . A 16 VAL HA . 30844 1 163 . 1 . 1 16 16 VAL HB H 1 1.86 0.02 . 1 . . . . A 16 VAL HB . 30844 1 164 . 1 . 1 16 16 VAL HG11 H 1 1.01 0.02 . 2 . . . . A 16 VAL HG11 . 30844 1 165 . 1 . 1 16 16 VAL HG12 H 1 1.01 0.02 . 2 . . . . A 16 VAL HG12 . 30844 1 166 . 1 . 1 16 16 VAL HG13 H 1 1.01 0.02 . 2 . . . . A 16 VAL HG13 . 30844 1 167 . 1 . 1 16 16 VAL HG21 H 1 0.76 0.02 . 2 . . . . A 16 VAL HG21 . 30844 1 168 . 1 . 1 16 16 VAL HG22 H 1 0.76 0.02 . 2 . . . . A 16 VAL HG22 . 30844 1 169 . 1 . 1 16 16 VAL HG23 H 1 0.76 0.02 . 2 . . . . A 16 VAL HG23 . 30844 1 170 . 1 . 1 16 16 VAL C C 13 177.30 0.10 . 1 . . . . A 16 VAL C . 30844 1 171 . 1 . 1 16 16 VAL CA C 13 66.72 0.10 . 1 . . . . A 16 VAL CA . 30844 1 172 . 1 . 1 16 16 VAL CB C 13 31.82 0.10 . 1 . . . . A 16 VAL CB . 30844 1 173 . 1 . 1 16 16 VAL CG1 C 13 24.21 0.10 . 2 . . . . A 16 VAL CG1 . 30844 1 174 . 1 . 1 16 16 VAL CG2 C 13 21.75 0.10 . 2 . . . . A 16 VAL CG2 . 30844 1 175 . 1 . 1 16 16 VAL N N 15 117.43 0.10 . 1 . . . . A 16 VAL N . 30844 1 176 . 1 . 1 17 17 SER H H 1 8.28 0.02 . 1 . . . . A 17 SER H . 30844 1 177 . 1 . 1 17 17 SER HA H 1 3.73 0.02 . 1 . . . . A 17 SER HA . 30844 1 178 . 1 . 1 17 17 SER HB2 H 1 3.37 0.02 . 2 . . . . A 17 SER HB2 . 30844 1 179 . 1 . 1 17 17 SER HB3 H 1 3.28 0.02 . 2 . . . . A 17 SER HB3 . 30844 1 180 . 1 . 1 17 17 SER C C 13 176.51 0.10 . 1 . . . . A 17 SER C . 30844 1 181 . 1 . 1 17 17 SER CA C 13 62.46 0.10 . 1 . . . . A 17 SER CA . 30844 1 182 . 1 . 1 17 17 SER CB C 13 62.44 0.10 . 1 . . . . A 17 SER CB . 30844 1 183 . 1 . 1 17 17 SER N N 15 113.88 0.10 . 1 . . . . A 17 SER N . 30844 1 184 . 1 . 1 18 18 ARG H H 1 8.06 0.02 . 1 . . . . A 18 ARG H . 30844 1 185 . 1 . 1 18 18 ARG HA H 1 3.93 0.02 . 1 . . . . A 18 ARG HA . 30844 1 186 . 1 . 1 18 18 ARG HB2 H 1 1.95 0.02 . 2 . . . . A 18 ARG HB2 . 30844 1 187 . 1 . 1 18 18 ARG HB3 H 1 1.88 0.02 . 2 . . . . A 18 ARG HB3 . 30844 1 188 . 1 . 1 18 18 ARG HG2 H 1 1.48 0.02 . 2 . . . . A 18 ARG HG2 . 30844 1 189 . 1 . 1 18 18 ARG HG3 H 1 1.70 0.02 . 2 . . . . A 18 ARG HG3 . 30844 1 190 . 1 . 1 18 18 ARG HD2 H 1 3.17 0.02 . 2 . . . . A 18 ARG HD2 . 30844 1 191 . 1 . 1 18 18 ARG HD3 H 1 3.19 0.02 . 2 . . . . A 18 ARG HD3 . 30844 1 192 . 1 . 1 18 18 ARG C C 13 179.07 0.10 . 1 . . . . A 18 ARG C . 30844 1 193 . 1 . 1 18 18 ARG CA C 13 59.81 0.10 . 1 . . . . A 18 ARG CA . 30844 1 194 . 1 . 1 18 18 ARG CB C 13 30.17 0.10 . 1 . . . . A 18 ARG CB . 30844 1 195 . 1 . 1 18 18 ARG CG C 13 27.51 0.10 . 1 . . . . A 18 ARG CG . 30844 1 196 . 1 . 1 18 18 ARG CD C 13 43.57 0.10 . 1 . . . . A 18 ARG CD . 30844 1 197 . 1 . 1 18 18 ARG N N 15 120.66 0.10 . 1 . . . . A 18 ARG N . 30844 1 198 . 1 . 1 19 19 GLU H H 1 7.72 0.02 . 1 . . . . A 19 GLU H . 30844 1 199 . 1 . 1 19 19 GLU HA H 1 3.97 0.02 . 1 . . . . A 19 GLU HA . 30844 1 200 . 1 . 1 19 19 GLU HB2 H 1 2.04 0.02 . 2 . . . . A 19 GLU HB2 . 30844 1 201 . 1 . 1 19 19 GLU HB3 H 1 1.99 0.02 . 2 . . . . A 19 GLU HB3 . 30844 1 202 . 1 . 1 19 19 GLU HG2 H 1 2.30 0.02 . 2 . . . . A 19 GLU HG2 . 30844 1 203 . 1 . 1 19 19 GLU HG3 H 1 2.44 0.02 . 2 . . . . A 19 GLU HG3 . 30844 1 204 . 1 . 1 19 19 GLU C C 13 179.30 0.10 . 1 . . . . A 19 GLU C . 30844 1 205 . 1 . 1 19 19 GLU CA C 13 58.83 0.10 . 1 . . . . A 19 GLU CA . 30844 1 206 . 1 . 1 19 19 GLU CB C 13 29.66 0.10 . 1 . . . . A 19 GLU CB . 30844 1 207 . 1 . 1 19 19 GLU CG C 13 35.74 0.10 . 1 . . . . A 19 GLU CG . 30844 1 208 . 1 . 1 19 19 GLU N N 15 118.71 0.10 . 1 . . . . A 19 GLU N . 30844 1 209 . 1 . 1 20 20 ILE H H 1 8.03 0.02 . 1 . . . . A 20 ILE H . 30844 1 210 . 1 . 1 20 20 ILE HA H 1 3.58 0.02 . 1 . . . . A 20 ILE HA . 30844 1 211 . 1 . 1 20 20 ILE HB H 1 1.90 0.02 . 1 . . . . A 20 ILE HB . 30844 1 212 . 1 . 1 20 20 ILE HG12 H 1 1.67 0.02 . 2 . . . . A 20 ILE HG12 . 30844 1 213 . 1 . 1 20 20 ILE HG13 H 1 1.32 0.02 . 2 . . . . A 20 ILE HG13 . 30844 1 214 . 1 . 1 20 20 ILE HG21 H 1 0.98 0.02 . 1 . . . . A 20 ILE HG21 . 30844 1 215 . 1 . 1 20 20 ILE HG22 H 1 0.98 0.02 . 1 . . . . A 20 ILE HG22 . 30844 1 216 . 1 . 1 20 20 ILE HG23 H 1 0.98 0.02 . 1 . . . . A 20 ILE HG23 . 30844 1 217 . 1 . 1 20 20 ILE HD11 H 1 0.76 0.02 . 1 . . . . A 20 ILE HD11 . 30844 1 218 . 1 . 1 20 20 ILE HD12 H 1 0.76 0.02 . 1 . . . . A 20 ILE HD12 . 30844 1 219 . 1 . 1 20 20 ILE HD13 H 1 0.76 0.02 . 1 . . . . A 20 ILE HD13 . 30844 1 220 . 1 . 1 20 20 ILE C C 13 177.99 0.10 . 1 . . . . A 20 ILE C . 30844 1 221 . 1 . 1 20 20 ILE CA C 13 64.43 0.10 . 1 . . . . A 20 ILE CA . 30844 1 222 . 1 . 1 20 20 ILE CB C 13 37.43 0.10 . 1 . . . . A 20 ILE CB . 30844 1 223 . 1 . 1 20 20 ILE CG1 C 13 29.86 0.10 . 1 . . . . A 20 ILE CG1 . 30844 1 224 . 1 . 1 20 20 ILE CG2 C 13 18.11 0.10 . 1 . . . . A 20 ILE CG2 . 30844 1 225 . 1 . 1 20 20 ILE CD1 C 13 13.22 0.10 . 1 . . . . A 20 ILE CD1 . 30844 1 226 . 1 . 1 20 20 ILE N N 15 120.33 0.10 . 1 . . . . A 20 ILE N . 30844 1 227 . 1 . 1 21 21 LYS H H 1 8.05 0.02 . 1 . . . . A 21 LYS H . 30844 1 228 . 1 . 1 21 21 LYS HA H 1 4.04 0.02 . 1 . . . . A 21 LYS HA . 30844 1 229 . 1 . 1 21 21 LYS HB2 H 1 1.83 0.02 . 2 . . . . A 21 LYS HB2 . 30844 1 230 . 1 . 1 21 21 LYS HB3 H 1 1.81 0.02 . 2 . . . . A 21 LYS HB3 . 30844 1 231 . 1 . 1 21 21 LYS HG2 H 1 1.49 0.02 . 2 . . . . A 21 LYS HG2 . 30844 1 232 . 1 . 1 21 21 LYS HG3 H 1 1.50 0.02 . 2 . . . . A 21 LYS HG3 . 30844 1 233 . 1 . 1 21 21 LYS HD2 H 1 1.61 0.02 . 2 . . . . A 21 LYS HD2 . 30844 1 234 . 1 . 1 21 21 LYS HD3 H 1 1.62 0.02 . 2 . . . . A 21 LYS HD3 . 30844 1 235 . 1 . 1 21 21 LYS HE2 H 1 2.92 0.02 . 2 . . . . A 21 LYS HE2 . 30844 1 236 . 1 . 1 21 21 LYS HE3 H 1 2.93 0.02 . 2 . . . . A 21 LYS HE3 . 30844 1 237 . 1 . 1 21 21 LYS C C 13 179.84 0.10 . 1 . . . . A 21 LYS C . 30844 1 238 . 1 . 1 21 21 LYS CA C 13 59.19 0.10 . 1 . . . . A 21 LYS CA . 30844 1 239 . 1 . 1 21 21 LYS CB C 13 32.15 0.10 . 1 . . . . A 21 LYS CB . 30844 1 240 . 1 . 1 21 21 LYS CG C 13 25.36 0.10 . 1 . . . . A 21 LYS CG . 30844 1 241 . 1 . 1 21 21 LYS CD C 13 29.17 0.10 . 1 . . . . A 21 LYS CD . 30844 1 242 . 1 . 1 21 21 LYS CE C 13 42.19 0.10 . 1 . . . . A 21 LYS CE . 30844 1 243 . 1 . 1 21 21 LYS N N 15 120.10 0.10 . 1 . . . . A 21 LYS N . 30844 1 244 . 1 . 1 22 22 LYS H H 1 7.91 0.02 . 1 . . . . A 22 LYS H . 30844 1 245 . 1 . 1 22 22 LYS HA H 1 3.86 0.02 . 1 . . . . A 22 LYS HA . 30844 1 246 . 1 . 1 22 22 LYS HB2 H 1 1.75 0.02 . 2 . . . . A 22 LYS HB2 . 30844 1 247 . 1 . 1 22 22 LYS HB3 H 1 1.74 0.02 . 2 . . . . A 22 LYS HB3 . 30844 1 248 . 1 . 1 22 22 LYS HG2 H 1 1.30 0.02 . 2 . . . . A 22 LYS HG2 . 30844 1 249 . 1 . 1 22 22 LYS HG3 H 1 1.41 0.02 . 2 . . . . A 22 LYS HG3 . 30844 1 250 . 1 . 1 22 22 LYS HD2 H 1 1.55 0.02 . 2 . . . . A 22 LYS HD2 . 30844 1 251 . 1 . 1 22 22 LYS HD3 H 1 1.58 0.02 . 2 . . . . A 22 LYS HD3 . 30844 1 252 . 1 . 1 22 22 LYS HE2 H 1 2.84 0.02 . 2 . . . . A 22 LYS HE2 . 30844 1 253 . 1 . 1 22 22 LYS HE3 H 1 2.85 0.02 . 2 . . . . A 22 LYS HE3 . 30844 1 254 . 1 . 1 22 22 LYS C C 13 177.66 0.10 . 1 . . . . A 22 LYS C . 30844 1 255 . 1 . 1 22 22 LYS CA C 13 58.83 0.10 . 1 . . . . A 22 LYS CA . 30844 1 256 . 1 . 1 22 22 LYS CB C 13 32.36 0.10 . 1 . . . . A 22 LYS CB . 30844 1 257 . 1 . 1 22 22 LYS CG C 13 24.69 0.10 . 1 . . . . A 22 LYS CG . 30844 1 258 . 1 . 1 22 22 LYS CD C 13 29.45 0.10 . 1 . . . . A 22 LYS CD . 30844 1 259 . 1 . 1 22 22 LYS CE C 13 41.86 0.10 . 1 . . . . A 22 LYS CE . 30844 1 260 . 1 . 1 22 22 LYS N N 15 119.76 0.10 . 1 . . . . A 22 LYS N . 30844 1 261 . 1 . 1 23 23 ALA H H 1 7.10 0.02 . 1 . . . . A 23 ALA H . 30844 1 262 . 1 . 1 23 23 ALA HA H 1 3.84 0.02 . 1 . . . . A 23 ALA HA . 30844 1 263 . 1 . 1 23 23 ALA HB1 H 1 0.31 0.02 . 1 . . . . A 23 ALA HB1 . 30844 1 264 . 1 . 1 23 23 ALA HB2 H 1 0.31 0.02 . 1 . . . . A 23 ALA HB2 . 30844 1 265 . 1 . 1 23 23 ALA HB3 H 1 0.31 0.02 . 1 . . . . A 23 ALA HB3 . 30844 1 266 . 1 . 1 23 23 ALA C C 13 178.33 0.10 . 1 . . . . A 23 ALA C . 30844 1 267 . 1 . 1 23 23 ALA CA C 13 52.75 0.10 . 1 . . . . A 23 ALA CA . 30844 1 268 . 1 . 1 23 23 ALA CB C 13 17.27 0.10 . 1 . . . . A 23 ALA CB . 30844 1 269 . 1 . 1 23 23 ALA N N 15 119.06 0.10 . 1 . . . . A 23 ALA N . 30844 1 270 . 1 . 1 24 24 GLY H H 1 7.53 0.02 . 1 . . . . A 24 GLY H . 30844 1 271 . 1 . 1 24 24 GLY HA2 H 1 3.89 0.02 . 2 . . . . A 24 GLY HA2 . 30844 1 272 . 1 . 1 24 24 GLY HA3 H 1 3.67 0.02 . 2 . . . . A 24 GLY HA3 . 30844 1 273 . 1 . 1 24 24 GLY C C 13 174.44 0.10 . 1 . . . . A 24 GLY C . 30844 1 274 . 1 . 1 24 24 GLY CA C 13 45.45 0.10 . 1 . . . . A 24 GLY CA . 30844 1 275 . 1 . 1 24 24 GLY N N 15 104.18 0.10 . 1 . . . . A 24 GLY N . 30844 1 276 . 1 . 1 25 25 TRP H H 1 6.67 0.02 . 1 . . . . A 25 TRP H . 30844 1 277 . 1 . 1 25 25 TRP HA H 1 4.77 0.02 . 1 . . . . A 25 TRP HA . 30844 1 278 . 1 . 1 25 25 TRP HB2 H 1 3.04 0.02 . 2 . . . . A 25 TRP HB2 . 30844 1 279 . 1 . 1 25 25 TRP HB3 H 1 2.94 0.02 . 2 . . . . A 25 TRP HB3 . 30844 1 280 . 1 . 1 25 25 TRP HD1 H 1 6.94 0.02 . 1 . . . . A 25 TRP HD1 . 30844 1 281 . 1 . 1 25 25 TRP HE1 H 1 10.24 0.02 . 1 . . . . A 25 TRP HE1 . 30844 1 282 . 1 . 1 25 25 TRP HZ2 H 1 7.29 0.02 . 1 . . . . A 25 TRP HZ2 . 30844 1 283 . 1 . 1 25 25 TRP HZ3 H 1 6.78 0.02 . 1 . . . . A 25 TRP HZ3 . 30844 1 284 . 1 . 1 25 25 TRP HH2 H 1 7.06 0.02 . 1 . . . . A 25 TRP HH2 . 30844 1 285 . 1 . 1 25 25 TRP C C 13 176.57 0.10 . 1 . . . . A 25 TRP C . 30844 1 286 . 1 . 1 25 25 TRP CA C 13 55.20 0.10 . 1 . . . . A 25 TRP CA . 30844 1 287 . 1 . 1 25 25 TRP CB C 13 30.75 0.10 . 1 . . . . A 25 TRP CB . 30844 1 288 . 1 . 1 25 25 TRP CD1 C 13 125.36 0.10 . 1 . . . . A 25 TRP CD1 . 30844 1 289 . 1 . 1 25 25 TRP CZ2 C 13 114.19 0.10 . 1 . . . . A 25 TRP CZ2 . 30844 1 290 . 1 . 1 25 25 TRP CZ3 C 13 121.06 0.10 . 1 . . . . A 25 TRP CZ3 . 30844 1 291 . 1 . 1 25 25 TRP CH2 C 13 124.56 0.10 . 1 . . . . A 25 TRP CH2 . 30844 1 292 . 1 . 1 25 25 TRP N N 15 118.58 0.10 . 1 . . . . A 25 TRP N . 30844 1 293 . 1 . 1 25 25 TRP NE1 N 15 129.78 0.10 . 1 . . . . A 25 TRP NE1 . 30844 1 294 . 1 . 1 26 26 LYS H H 1 9.07 0.02 . 1 . . . . A 26 LYS H . 30844 1 295 . 1 . 1 26 26 LYS HA H 1 4.49 0.02 . 1 . . . . A 26 LYS HA . 30844 1 296 . 1 . 1 26 26 LYS HB2 H 1 1.90 0.02 . 2 . . . . A 26 LYS HB2 . 30844 1 297 . 1 . 1 26 26 LYS HB3 H 1 1.74 0.02 . 2 . . . . A 26 LYS HB3 . 30844 1 298 . 1 . 1 26 26 LYS HG2 H 1 1.39 0.02 . 2 . . . . A 26 LYS HG2 . 30844 1 299 . 1 . 1 26 26 LYS HG3 H 1 1.47 0.02 . 2 . . . . A 26 LYS HG3 . 30844 1 300 . 1 . 1 26 26 LYS HD2 H 1 1.67 0.02 . 2 . . . . A 26 LYS HD2 . 30844 1 301 . 1 . 1 26 26 LYS HD3 H 1 1.68 0.02 . 2 . . . . A 26 LYS HD3 . 30844 1 302 . 1 . 1 26 26 LYS HE2 H 1 2.99 0.02 . 2 . . . . A 26 LYS HE2 . 30844 1 303 . 1 . 1 26 26 LYS HE3 H 1 3.01 0.02 . 2 . . . . A 26 LYS HE3 . 30844 1 304 . 1 . 1 26 26 LYS C C 13 174.89 0.10 . 1 . . . . A 26 LYS C . 30844 1 305 . 1 . 1 26 26 LYS CA C 13 55.42 0.10 . 1 . . . . A 26 LYS CA . 30844 1 306 . 1 . 1 26 26 LYS CB C 13 30.51 0.10 . 1 . . . . A 26 LYS CB . 30844 1 307 . 1 . 1 26 26 LYS CG C 13 24.74 0.10 . 1 . . . . A 26 LYS CG . 30844 1 308 . 1 . 1 26 26 LYS CD C 13 29.08 0.10 . 1 . . . . A 26 LYS CD . 30844 1 309 . 1 . 1 26 26 LYS CE C 13 42.28 0.10 . 1 . . . . A 26 LYS CE . 30844 1 310 . 1 . 1 26 26 LYS N N 15 125.19 0.10 . 1 . . . . A 26 LYS N . 30844 1 311 . 1 . 1 27 27 VAL H H 1 7.34 0.02 . 1 . . . . A 27 VAL H . 30844 1 312 . 1 . 1 27 27 VAL HA H 1 4.41 0.02 . 1 . . . . A 27 VAL HA . 30844 1 313 . 1 . 1 27 27 VAL HB H 1 1.84 0.02 . 1 . . . . A 27 VAL HB . 30844 1 314 . 1 . 1 27 27 VAL HG11 H 1 0.78 0.02 . 2 . . . . A 27 VAL HG11 . 30844 1 315 . 1 . 1 27 27 VAL HG12 H 1 0.78 0.02 . 2 . . . . A 27 VAL HG12 . 30844 1 316 . 1 . 1 27 27 VAL HG13 H 1 0.78 0.02 . 2 . . . . A 27 VAL HG13 . 30844 1 317 . 1 . 1 27 27 VAL HG21 H 1 0.79 0.02 . 2 . . . . A 27 VAL HG21 . 30844 1 318 . 1 . 1 27 27 VAL HG22 H 1 0.79 0.02 . 2 . . . . A 27 VAL HG22 . 30844 1 319 . 1 . 1 27 27 VAL HG23 H 1 0.79 0.02 . 2 . . . . A 27 VAL HG23 . 30844 1 320 . 1 . 1 27 27 VAL C C 13 174.34 0.10 . 1 . . . . A 27 VAL C . 30844 1 321 . 1 . 1 27 27 VAL CA C 13 60.15 0.10 . 1 . . . . A 27 VAL CA . 30844 1 322 . 1 . 1 27 27 VAL CB C 13 35.95 0.10 . 1 . . . . A 27 VAL CB . 30844 1 323 . 1 . 1 27 27 VAL CG1 C 13 21.87 0.10 . 2 . . . . A 27 VAL CG1 . 30844 1 324 . 1 . 1 27 27 VAL CG2 C 13 21.88 0.10 . 2 . . . . A 27 VAL CG2 . 30844 1 325 . 1 . 1 27 27 VAL N N 15 122.13 0.10 . 1 . . . . A 27 VAL N . 30844 1 326 . 1 . 1 28 28 GLU H H 1 8.48 0.02 . 1 . . . . A 28 GLU H . 30844 1 327 . 1 . 1 28 28 GLU HA H 1 4.34 0.02 . 1 . . . . A 28 GLU HA . 30844 1 328 . 1 . 1 28 28 GLU HB2 H 1 1.94 0.02 . 2 . . . . A 28 GLU HB2 . 30844 1 329 . 1 . 1 28 28 GLU HB3 H 1 1.91 0.02 . 2 . . . . A 28 GLU HB3 . 30844 1 330 . 1 . 1 28 28 GLU HG2 H 1 2.15 0.02 . 2 . . . . A 28 GLU HG2 . 30844 1 331 . 1 . 1 28 28 GLU HG3 H 1 2.37 0.02 . 2 . . . . A 28 GLU HG3 . 30844 1 332 . 1 . 1 28 28 GLU C C 13 174.82 0.10 . 1 . . . . A 28 GLU C . 30844 1 333 . 1 . 1 28 28 GLU CA C 13 56.08 0.10 . 1 . . . . A 28 GLU CA . 30844 1 334 . 1 . 1 28 28 GLU CB C 13 31.77 0.10 . 1 . . . . A 28 GLU CB . 30844 1 335 . 1 . 1 28 28 GLU CG C 13 36.22 0.10 . 1 . . . . A 28 GLU CG . 30844 1 336 . 1 . 1 28 28 GLU N N 15 125.63 0.10 . 1 . . . . A 28 GLU N . 30844 1 337 . 1 . 1 29 29 VAL H H 1 8.23 0.02 . 1 . . . . A 29 VAL H . 30844 1 338 . 1 . 1 29 29 VAL HA H 1 4.71 0.02 . 1 . . . . A 29 VAL HA . 30844 1 339 . 1 . 1 29 29 VAL HB H 1 1.85 0.02 . 1 . . . . A 29 VAL HB . 30844 1 340 . 1 . 1 29 29 VAL HG11 H 1 0.68 0.02 . 2 . . . . A 29 VAL HG11 . 30844 1 341 . 1 . 1 29 29 VAL HG12 H 1 0.68 0.02 . 2 . . . . A 29 VAL HG12 . 30844 1 342 . 1 . 1 29 29 VAL HG13 H 1 0.68 0.02 . 2 . . . . A 29 VAL HG13 . 30844 1 343 . 1 . 1 29 29 VAL HG21 H 1 0.73 0.02 . 2 . . . . A 29 VAL HG21 . 30844 1 344 . 1 . 1 29 29 VAL HG22 H 1 0.73 0.02 . 2 . . . . A 29 VAL HG22 . 30844 1 345 . 1 . 1 29 29 VAL HG23 H 1 0.73 0.02 . 2 . . . . A 29 VAL HG23 . 30844 1 346 . 1 . 1 29 29 VAL C C 13 174.84 0.10 . 1 . . . . A 29 VAL C . 30844 1 347 . 1 . 1 29 29 VAL CA C 13 61.05 0.10 . 1 . . . . A 29 VAL CA . 30844 1 348 . 1 . 1 29 29 VAL CB C 13 32.64 0.10 . 1 . . . . A 29 VAL CB . 30844 1 349 . 1 . 1 29 29 VAL CG1 C 13 22.44 0.10 . 2 . . . . A 29 VAL CG1 . 30844 1 350 . 1 . 1 29 29 VAL CG2 C 13 22.09 0.10 . 2 . . . . A 29 VAL CG2 . 30844 1 351 . 1 . 1 29 29 VAL N N 15 123.54 0.10 . 1 . . . . A 29 VAL N . 30844 1 352 . 1 . 1 30 30 HIS H H 1 9.34 0.02 . 1 . . . . A 30 HIS H . 30844 1 353 . 1 . 1 30 30 HIS HA H 1 4.78 0.02 . 1 . . . . A 30 HIS HA . 30844 1 354 . 1 . 1 30 30 HIS HB2 H 1 2.94 0.02 . 2 . . . . A 30 HIS HB2 . 30844 1 355 . 1 . 1 30 30 HIS HB3 H 1 2.52 0.02 . 2 . . . . A 30 HIS HB3 . 30844 1 356 . 1 . 1 30 30 HIS HD2 H 1 6.44 0.02 . 1 . . . . A 30 HIS HD2 . 30844 1 357 . 1 . 1 30 30 HIS C C 13 174.23 0.10 . 1 . . . . A 30 HIS C . 30844 1 358 . 1 . 1 30 30 HIS CA C 13 54.67 0.10 . 1 . . . . A 30 HIS CA . 30844 1 359 . 1 . 1 30 30 HIS CB C 13 33.96 0.10 . 1 . . . . A 30 HIS CB . 30844 1 360 . 1 . 1 30 30 HIS CD2 C 13 117.88 0.10 . 1 . . . . A 30 HIS CD2 . 30844 1 361 . 1 . 1 30 30 HIS N N 15 127.53 0.10 . 1 . . . . A 30 HIS N . 30844 1 362 . 1 . 1 31 31 LYS H H 1 8.71 0.02 . 1 . . . . A 31 LYS H . 30844 1 363 . 1 . 1 31 31 LYS HA H 1 5.17 0.02 . 1 . . . . A 31 LYS HA . 30844 1 364 . 1 . 1 31 31 LYS HB2 H 1 1.63 0.02 . 2 . . . . A 31 LYS HB2 . 30844 1 365 . 1 . 1 31 31 LYS HB3 H 1 1.31 0.02 . 2 . . . . A 31 LYS HB3 . 30844 1 366 . 1 . 1 31 31 LYS HG2 H 1 1.06 0.02 . 2 . . . . A 31 LYS HG2 . 30844 1 367 . 1 . 1 31 31 LYS HG3 H 1 1.10 0.02 . 2 . . . . A 31 LYS HG3 . 30844 1 368 . 1 . 1 31 31 LYS HD2 H 1 1.31 0.02 . 2 . . . . A 31 LYS HD2 . 30844 1 369 . 1 . 1 31 31 LYS HD3 H 1 1.25 0.02 . 2 . . . . A 31 LYS HD3 . 30844 1 370 . 1 . 1 31 31 LYS HE2 H 1 2.30 0.02 . 2 . . . . A 31 LYS HE2 . 30844 1 371 . 1 . 1 31 31 LYS HE3 H 1 2.34 0.02 . 2 . . . . A 31 LYS HE3 . 30844 1 372 . 1 . 1 31 31 LYS C C 13 176.99 0.10 . 1 . . . . A 31 LYS C . 30844 1 373 . 1 . 1 31 31 LYS CA C 13 55.37 0.10 . 1 . . . . A 31 LYS CA . 30844 1 374 . 1 . 1 31 31 LYS CB C 13 33.15 0.10 . 1 . . . . A 31 LYS CB . 30844 1 375 . 1 . 1 31 31 LYS CG C 13 25.13 0.10 . 1 . . . . A 31 LYS CG . 30844 1 376 . 1 . 1 31 31 LYS CD C 13 28.95 0.10 . 1 . . . . A 31 LYS CD . 30844 1 377 . 1 . 1 31 31 LYS CE C 13 41.42 0.10 . 1 . . . . A 31 LYS CE . 30844 1 378 . 1 . 1 31 31 LYS N N 15 123.12 0.10 . 1 . . . . A 31 LYS N . 30844 1 379 . 1 . 1 32 32 HIS H H 1 8.76 0.02 . 1 . . . . A 32 HIS H . 30844 1 380 . 1 . 1 32 32 HIS HA H 1 4.96 0.02 . 1 . . . . A 32 HIS HA . 30844 1 381 . 1 . 1 32 32 HIS HB2 H 1 3.13 0.02 . 2 . . . . A 32 HIS HB2 . 30844 1 382 . 1 . 1 32 32 HIS HB3 H 1 2.94 0.02 . 2 . . . . A 32 HIS HB3 . 30844 1 383 . 1 . 1 32 32 HIS HD2 H 1 6.98 0.02 . 1 . . . . A 32 HIS HD2 . 30844 1 384 . 1 . 1 32 32 HIS C C 13 174.29 0.10 . 1 . . . . A 32 HIS C . 30844 1 385 . 1 . 1 32 32 HIS CA C 13 54.45 0.10 . 1 . . . . A 32 HIS CA . 30844 1 386 . 1 . 1 32 32 HIS CB C 13 32.38 0.10 . 1 . . . . A 32 HIS CB . 30844 1 387 . 1 . 1 32 32 HIS CD2 C 13 119.28 0.10 . 1 . . . . A 32 HIS CD2 . 30844 1 388 . 1 . 1 32 32 HIS N N 15 126.81 0.10 . 1 . . . . A 32 HIS N . 30844 1 389 . 1 . 1 33 33 PRO HA H 1 4.53 0.02 . 1 . . . . A 33 PRO HA . 30844 1 390 . 1 . 1 33 33 PRO HB2 H 1 2.29 0.02 . 2 . . . . A 33 PRO HB2 . 30844 1 391 . 1 . 1 33 33 PRO HB3 H 1 1.99 0.02 . 2 . . . . A 33 PRO HB3 . 30844 1 392 . 1 . 1 33 33 PRO HG2 H 1 1.94 0.02 . 2 . . . . A 33 PRO HG2 . 30844 1 393 . 1 . 1 33 33 PRO HG3 H 1 1.97 0.02 . 2 . . . . A 33 PRO HG3 . 30844 1 394 . 1 . 1 33 33 PRO HD2 H 1 3.72 0.02 . 2 . . . . A 33 PRO HD2 . 30844 1 395 . 1 . 1 33 33 PRO HD3 H 1 3.28 0.02 . 2 . . . . A 33 PRO HD3 . 30844 1 396 . 1 . 1 33 33 PRO C C 13 177.06 0.10 . 1 . . . . A 33 PRO C . 30844 1 397 . 1 . 1 33 33 PRO CA C 13 64.00 0.10 . 1 . . . . A 33 PRO CA . 30844 1 398 . 1 . 1 33 33 PRO CB C 13 31.86 0.10 . 1 . . . . A 33 PRO CB . 30844 1 399 . 1 . 1 33 33 PRO CG C 13 27.37 0.10 . 1 . . . . A 33 PRO CG . 30844 1 400 . 1 . 1 33 33 PRO CD C 13 50.76 0.10 . 1 . . . . A 33 PRO CD . 30844 1 401 . 1 . 1 34 34 SER H H 1 8.78 0.02 . 1 . . . . A 34 SER H . 30844 1 402 . 1 . 1 34 34 SER HA H 1 4.59 0.02 . 1 . . . . A 34 SER HA . 30844 1 403 . 1 . 1 34 34 SER HB2 H 1 3.89 0.02 . 2 . . . . A 34 SER HB2 . 30844 1 404 . 1 . 1 34 34 SER HB3 H 1 3.85 0.02 . 2 . . . . A 34 SER HB3 . 30844 1 405 . 1 . 1 34 34 SER C C 13 174.28 0.10 . 1 . . . . A 34 SER C . 30844 1 406 . 1 . 1 34 34 SER CA C 13 58.36 0.10 . 1 . . . . A 34 SER CA . 30844 1 407 . 1 . 1 34 34 SER CB C 13 64.31 0.10 . 1 . . . . A 34 SER CB . 30844 1 408 . 1 . 1 34 34 SER N N 15 115.11 0.10 . 1 . . . . A 34 SER N . 30844 1 409 . 1 . 1 35 35 ASN H H 1 8.67 0.02 . 1 . . . . A 35 ASN H . 30844 1 410 . 1 . 1 35 35 ASN HA H 1 4.83 0.02 . 1 . . . . A 35 ASN HA . 30844 1 411 . 1 . 1 35 35 ASN HB2 H 1 2.87 0.02 . 2 . . . . A 35 ASN HB2 . 30844 1 412 . 1 . 1 35 35 ASN HB3 H 1 2.74 0.02 . 2 . . . . A 35 ASN HB3 . 30844 1 413 . 1 . 1 35 35 ASN C C 13 175.15 0.10 . 1 . . . . A 35 ASN C . 30844 1 414 . 1 . 1 35 35 ASN CA C 13 53.70 0.10 . 1 . . . . A 35 ASN CA . 30844 1 415 . 1 . 1 35 35 ASN CB C 13 38.25 0.10 . 1 . . . . A 35 ASN CB . 30844 1 416 . 1 . 1 35 35 ASN N N 15 121.86 0.10 . 1 . . . . A 35 ASN N . 30844 1 417 . 1 . 1 36 36 THR H H 1 8.00 0.02 . 1 . . . . A 36 THR H . 30844 1 418 . 1 . 1 36 36 THR HA H 1 4.49 0.02 . 1 . . . . A 36 THR HA . 30844 1 419 . 1 . 1 36 36 THR HB H 1 4.19 0.02 . 1 . . . . A 36 THR HB . 30844 1 420 . 1 . 1 36 36 THR HG21 H 1 1.09 0.02 . 1 . . . . A 36 THR HG21 . 30844 1 421 . 1 . 1 36 36 THR HG22 H 1 1.09 0.02 . 1 . . . . A 36 THR HG22 . 30844 1 422 . 1 . 1 36 36 THR HG23 H 1 1.09 0.02 . 1 . . . . A 36 THR HG23 . 30844 1 423 . 1 . 1 36 36 THR C C 13 174.18 0.10 . 1 . . . . A 36 THR C . 30844 1 424 . 1 . 1 36 36 THR CA C 13 61.40 0.10 . 1 . . . . A 36 THR CA . 30844 1 425 . 1 . 1 36 36 THR CB C 13 70.09 0.10 . 1 . . . . A 36 THR CB . 30844 1 426 . 1 . 1 36 36 THR CG2 C 13 21.15 0.10 . 1 . . . . A 36 THR CG2 . 30844 1 427 . 1 . 1 36 36 THR N N 15 113.57 0.10 . 1 . . . . A 36 THR N . 30844 1 428 . 1 . 1 37 37 SER H H 1 8.74 0.02 . 1 . . . . A 37 SER H . 30844 1 429 . 1 . 1 37 37 SER HA H 1 4.42 0.02 . 1 . . . . A 37 SER HA . 30844 1 430 . 1 . 1 37 37 SER HB2 H 1 3.92 0.02 . 2 . . . . A 37 SER HB2 . 30844 1 431 . 1 . 1 37 37 SER HB3 H 1 3.90 0.02 . 2 . . . . A 37 SER HB3 . 30844 1 432 . 1 . 1 37 37 SER C C 13 173.80 0.10 . 1 . . . . A 37 SER C . 30844 1 433 . 1 . 1 37 37 SER CA C 13 58.55 0.10 . 1 . . . . A 37 SER CA . 30844 1 434 . 1 . 1 37 37 SER CB C 13 63.36 0.10 . 1 . . . . A 37 SER CB . 30844 1 435 . 1 . 1 37 37 SER N N 15 118.11 0.10 . 1 . . . . A 37 SER N . 30844 1 436 . 1 . 1 38 38 GLN H H 1 7.90 0.02 . 1 . . . . A 38 GLN H . 30844 1 437 . 1 . 1 38 38 GLN HA H 1 4.70 0.02 . 1 . . . . A 38 GLN HA . 30844 1 438 . 1 . 1 38 38 GLN HB2 H 1 2.00 0.02 . 2 . . . . A 38 GLN HB2 . 30844 1 439 . 1 . 1 38 38 GLN HB3 H 1 1.81 0.02 . 2 . . . . A 38 GLN HB3 . 30844 1 440 . 1 . 1 38 38 GLN HG2 H 1 2.20 0.02 . 2 . . . . A 38 GLN HG2 . 30844 1 441 . 1 . 1 38 38 GLN HG3 H 1 2.16 0.02 . 2 . . . . A 38 GLN HG3 . 30844 1 442 . 1 . 1 38 38 GLN C C 13 174.93 0.10 . 1 . . . . A 38 GLN C . 30844 1 443 . 1 . 1 38 38 GLN CA C 13 55.72 0.10 . 1 . . . . A 38 GLN CA . 30844 1 444 . 1 . 1 38 38 GLN CB C 13 30.84 0.10 . 1 . . . . A 38 GLN CB . 30844 1 445 . 1 . 1 38 38 GLN CG C 13 33.84 0.10 . 1 . . . . A 38 GLN CG . 30844 1 446 . 1 . 1 38 38 GLN N N 15 119.06 0.10 . 1 . . . . A 38 GLN N . 30844 1 447 . 1 . 1 39 39 VAL H H 1 8.84 0.02 . 1 . . . . A 39 VAL H . 30844 1 448 . 1 . 1 39 39 VAL HA H 1 4.73 0.02 . 1 . . . . A 39 VAL HA . 30844 1 449 . 1 . 1 39 39 VAL HB H 1 1.98 0.02 . 1 . . . . A 39 VAL HB . 30844 1 450 . 1 . 1 39 39 VAL HG11 H 1 0.92 0.02 . 2 . . . . A 39 VAL HG11 . 30844 1 451 . 1 . 1 39 39 VAL HG12 H 1 0.92 0.02 . 2 . . . . A 39 VAL HG12 . 30844 1 452 . 1 . 1 39 39 VAL HG13 H 1 0.92 0.02 . 2 . . . . A 39 VAL HG13 . 30844 1 453 . 1 . 1 39 39 VAL HG21 H 1 0.89 0.02 . 2 . . . . A 39 VAL HG21 . 30844 1 454 . 1 . 1 39 39 VAL HG22 H 1 0.89 0.02 . 2 . . . . A 39 VAL HG22 . 30844 1 455 . 1 . 1 39 39 VAL HG23 H 1 0.89 0.02 . 2 . . . . A 39 VAL HG23 . 30844 1 456 . 1 . 1 39 39 VAL C C 13 175.53 0.10 . 1 . . . . A 39 VAL C . 30844 1 457 . 1 . 1 39 39 VAL CA C 13 61.69 0.10 . 1 . . . . A 39 VAL CA . 30844 1 458 . 1 . 1 39 39 VAL CB C 13 34.26 0.10 . 1 . . . . A 39 VAL CB . 30844 1 459 . 1 . 1 39 39 VAL CG1 C 13 21.72 0.10 . 2 . . . . A 39 VAL CG1 . 30844 1 460 . 1 . 1 39 39 VAL CG2 C 13 22.81 0.10 . 2 . . . . A 39 VAL CG2 . 30844 1 461 . 1 . 1 39 39 VAL N N 15 123.05 0.10 . 1 . . . . A 39 VAL N . 30844 1 462 . 1 . 1 40 40 THR H H 1 9.11 0.02 . 1 . . . . A 40 THR H . 30844 1 463 . 1 . 1 40 40 THR HA H 1 5.48 0.02 . 1 . . . . A 40 THR HA . 30844 1 464 . 1 . 1 40 40 THR HB H 1 4.01 0.02 . 1 . . . . A 40 THR HB . 30844 1 465 . 1 . 1 40 40 THR HG21 H 1 1.11 0.02 . 1 . . . . A 40 THR HG21 . 30844 1 466 . 1 . 1 40 40 THR HG22 H 1 1.11 0.02 . 1 . . . . A 40 THR HG22 . 30844 1 467 . 1 . 1 40 40 THR HG23 H 1 1.11 0.02 . 1 . . . . A 40 THR HG23 . 30844 1 468 . 1 . 1 40 40 THR C C 13 173.75 0.10 . 1 . . . . A 40 THR C . 30844 1 469 . 1 . 1 40 40 THR CA C 13 61.50 0.10 . 1 . . . . A 40 THR CA . 30844 1 470 . 1 . 1 40 40 THR CB C 13 71.21 0.10 . 1 . . . . A 40 THR CB . 30844 1 471 . 1 . 1 40 40 THR CG2 C 13 22.07 0.10 . 1 . . . . A 40 THR CG2 . 30844 1 472 . 1 . 1 40 40 THR N N 15 122.67 0.10 . 1 . . . . A 40 THR N . 30844 1 473 . 1 . 1 41 41 VAL H H 1 9.78 0.02 . 1 . . . . A 41 VAL H . 30844 1 474 . 1 . 1 41 41 VAL HA H 1 5.20 0.02 . 1 . . . . A 41 VAL HA . 30844 1 475 . 1 . 1 41 41 VAL HB H 1 2.37 0.02 . 1 . . . . A 41 VAL HB . 30844 1 476 . 1 . 1 41 41 VAL HG11 H 1 1.12 0.02 . 2 . . . . A 41 VAL HG11 . 30844 1 477 . 1 . 1 41 41 VAL HG12 H 1 1.12 0.02 . 2 . . . . A 41 VAL HG12 . 30844 1 478 . 1 . 1 41 41 VAL HG13 H 1 1.12 0.02 . 2 . . . . A 41 VAL HG13 . 30844 1 479 . 1 . 1 41 41 VAL HG21 H 1 1.14 0.02 . 2 . . . . A 41 VAL HG21 . 30844 1 480 . 1 . 1 41 41 VAL HG22 H 1 1.14 0.02 . 2 . . . . A 41 VAL HG22 . 30844 1 481 . 1 . 1 41 41 VAL HG23 H 1 1.14 0.02 . 2 . . . . A 41 VAL HG23 . 30844 1 482 . 1 . 1 41 41 VAL C C 13 175.09 0.10 . 1 . . . . A 41 VAL C . 30844 1 483 . 1 . 1 41 41 VAL CA C 13 61.19 0.10 . 1 . . . . A 41 VAL CA . 30844 1 484 . 1 . 1 41 41 VAL CB C 13 34.77 0.10 . 1 . . . . A 41 VAL CB . 30844 1 485 . 1 . 1 41 41 VAL CG1 C 13 21.86 0.10 . 2 . . . . A 41 VAL CG1 . 30844 1 486 . 1 . 1 41 41 VAL CG2 C 13 21.91 0.10 . 2 . . . . A 41 VAL CG2 . 30844 1 487 . 1 . 1 41 41 VAL N N 15 128.09 0.10 . 1 . . . . A 41 VAL N . 30844 1 488 . 1 . 1 42 42 THR H H 1 9.58 0.02 . 1 . . . . A 42 THR H . 30844 1 489 . 1 . 1 42 42 THR HA H 1 5.49 0.02 . 1 . . . . A 42 THR HA . 30844 1 490 . 1 . 1 42 42 THR HB H 1 4.22 0.02 . 1 . . . . A 42 THR HB . 30844 1 491 . 1 . 1 42 42 THR HG21 H 1 1.18 0.02 . 1 . . . . A 42 THR HG21 . 30844 1 492 . 1 . 1 42 42 THR HG22 H 1 1.18 0.02 . 1 . . . . A 42 THR HG22 . 30844 1 493 . 1 . 1 42 42 THR HG23 H 1 1.18 0.02 . 1 . . . . A 42 THR HG23 . 30844 1 494 . 1 . 1 42 42 THR C C 13 173.64 0.10 . 1 . . . . A 42 THR C . 30844 1 495 . 1 . 1 42 42 THR CA C 13 60.74 0.10 . 1 . . . . A 42 THR CA . 30844 1 496 . 1 . 1 42 42 THR CB C 13 71.06 0.10 . 1 . . . . A 42 THR CB . 30844 1 497 . 1 . 1 42 42 THR CG2 C 13 21.74 0.10 . 1 . . . . A 42 THR CG2 . 30844 1 498 . 1 . 1 42 42 THR N N 15 121.14 0.10 . 1 . . . . A 42 THR N . 30844 1 499 . 1 . 1 43 43 LYS H H 1 8.59 0.02 . 1 . . . . A 43 LYS H . 30844 1 500 . 1 . 1 43 43 LYS HA H 1 4.87 0.02 . 1 . . . . A 43 LYS HA . 30844 1 501 . 1 . 1 43 43 LYS HB2 H 1 2.13 0.02 . 2 . . . . A 43 LYS HB2 . 30844 1 502 . 1 . 1 43 43 LYS HB3 H 1 1.84 0.02 . 2 . . . . A 43 LYS HB3 . 30844 1 503 . 1 . 1 43 43 LYS HG2 H 1 1.34 0.02 . 2 . . . . A 43 LYS HG2 . 30844 1 504 . 1 . 1 43 43 LYS HG3 H 1 1.35 0.02 . 2 . . . . A 43 LYS HG3 . 30844 1 505 . 1 . 1 43 43 LYS HD2 H 1 1.63 0.02 . 2 . . . . A 43 LYS HD2 . 30844 1 506 . 1 . 1 43 43 LYS HD3 H 1 1.63 0.02 . 2 . . . . A 43 LYS HD3 . 30844 1 507 . 1 . 1 43 43 LYS HE2 H 1 2.91 0.02 . 2 . . . . A 43 LYS HE2 . 30844 1 508 . 1 . 1 43 43 LYS HE3 H 1 2.92 0.02 . 2 . . . . A 43 LYS HE3 . 30844 1 509 . 1 . 1 43 43 LYS C C 13 176.98 0.10 . 1 . . . . A 43 LYS C . 30844 1 510 . 1 . 1 43 43 LYS CA C 13 56.29 0.10 . 1 . . . . A 43 LYS CA . 30844 1 511 . 1 . 1 43 43 LYS CB C 13 35.22 0.10 . 1 . . . . A 43 LYS CB . 30844 1 512 . 1 . 1 43 43 LYS CG C 13 25.30 0.10 . 1 . . . . A 43 LYS CG . 30844 1 513 . 1 . 1 43 43 LYS CD C 13 29.82 0.10 . 1 . . . . A 43 LYS CD . 30844 1 514 . 1 . 1 43 43 LYS CE C 13 42.08 0.10 . 1 . . . . A 43 LYS CE . 30844 1 515 . 1 . 1 43 43 LYS N N 15 123.42 0.10 . 1 . . . . A 43 LYS N . 30844 1 516 . 1 . 1 44 44 GLY H H 1 9.38 0.02 . 1 . . . . A 44 GLY H . 30844 1 517 . 1 . 1 44 44 GLY HA2 H 1 4.03 0.02 . 2 . . . . A 44 GLY HA2 . 30844 1 518 . 1 . 1 44 44 GLY HA3 H 1 3.79 0.02 . 2 . . . . A 44 GLY HA3 . 30844 1 519 . 1 . 1 44 44 GLY C C 13 174.62 0.10 . 1 . . . . A 44 GLY C . 30844 1 520 . 1 . 1 44 44 GLY CA C 13 47.31 0.10 . 1 . . . . A 44 GLY CA . 30844 1 521 . 1 . 1 44 44 GLY N N 15 119.21 0.10 . 1 . . . . A 44 GLY N . 30844 1 522 . 1 . 1 45 45 ASN H H 1 8.82 0.02 . 1 . . . . A 45 ASN H . 30844 1 523 . 1 . 1 45 45 ASN HA H 1 4.68 0.02 . 1 . . . . A 45 ASN HA . 30844 1 524 . 1 . 1 45 45 ASN HB2 H 1 2.89 0.02 . 2 . . . . A 45 ASN HB2 . 30844 1 525 . 1 . 1 45 45 ASN HB3 H 1 2.84 0.02 . 2 . . . . A 45 ASN HB3 . 30844 1 526 . 1 . 1 45 45 ASN C C 13 174.55 0.10 . 1 . . . . A 45 ASN C . 30844 1 527 . 1 . 1 45 45 ASN CA C 13 53.08 0.10 . 1 . . . . A 45 ASN CA . 30844 1 528 . 1 . 1 45 45 ASN CB C 13 38.18 0.10 . 1 . . . . A 45 ASN CB . 30844 1 529 . 1 . 1 45 45 ASN N N 15 124.20 0.10 . 1 . . . . A 45 ASN N . 30844 1 530 . 1 . 1 46 46 LYS H H 1 7.78 0.02 . 1 . . . . A 46 LYS H . 30844 1 531 . 1 . 1 46 46 LYS HA H 1 4.28 0.02 . 1 . . . . A 46 LYS HA . 30844 1 532 . 1 . 1 46 46 LYS HB2 H 1 1.68 0.02 . 2 . . . . A 46 LYS HB2 . 30844 1 533 . 1 . 1 46 46 LYS HB3 H 1 1.08 0.02 . 2 . . . . A 46 LYS HB3 . 30844 1 534 . 1 . 1 46 46 LYS HG2 H 1 1.07 0.02 . 2 . . . . A 46 LYS HG2 . 30844 1 535 . 1 . 1 46 46 LYS HG3 H 1 1.25 0.02 . 2 . . . . A 46 LYS HG3 . 30844 1 536 . 1 . 1 46 46 LYS HD2 H 1 1.54 0.02 . 2 . . . . A 46 LYS HD2 . 30844 1 537 . 1 . 1 46 46 LYS HD3 H 1 1.60 0.02 . 2 . . . . A 46 LYS HD3 . 30844 1 538 . 1 . 1 46 46 LYS HE2 H 1 2.85 0.02 . 2 . . . . A 46 LYS HE2 . 30844 1 539 . 1 . 1 46 46 LYS HE3 H 1 2.90 0.02 . 2 . . . . A 46 LYS HE3 . 30844 1 540 . 1 . 1 46 46 LYS C C 13 174.31 0.10 . 1 . . . . A 46 LYS C . 30844 1 541 . 1 . 1 46 46 LYS CA C 13 55.19 0.10 . 1 . . . . A 46 LYS CA . 30844 1 542 . 1 . 1 46 46 LYS CB C 13 35.31 0.10 . 1 . . . . A 46 LYS CB . 30844 1 543 . 1 . 1 46 46 LYS CG C 13 24.94 0.10 . 1 . . . . A 46 LYS CG . 30844 1 544 . 1 . 1 46 46 LYS CD C 13 28.97 0.10 . 1 . . . . A 46 LYS CD . 30844 1 545 . 1 . 1 46 46 LYS CE C 13 42.27 0.10 . 1 . . . . A 46 LYS CE . 30844 1 546 . 1 . 1 46 46 LYS N N 15 120.83 0.10 . 1 . . . . A 46 LYS N . 30844 1 547 . 1 . 1 47 47 GLN H H 1 7.61 0.02 . 1 . . . . A 47 GLN H . 30844 1 548 . 1 . 1 47 47 GLN HA H 1 5.30 0.02 . 1 . . . . A 47 GLN HA . 30844 1 549 . 1 . 1 47 47 GLN HB2 H 1 1.70 0.02 . 2 . . . . A 47 GLN HB2 . 30844 1 550 . 1 . 1 47 47 GLN HB3 H 1 1.68 0.02 . 2 . . . . A 47 GLN HB3 . 30844 1 551 . 1 . 1 47 47 GLN HG2 H 1 2.03 0.02 . 2 . . . . A 47 GLN HG2 . 30844 1 552 . 1 . 1 47 47 GLN HG3 H 1 2.07 0.02 . 2 . . . . A 47 GLN HG3 . 30844 1 553 . 1 . 1 47 47 GLN C C 13 174.22 0.10 . 1 . . . . A 47 GLN C . 30844 1 554 . 1 . 1 47 47 GLN CA C 13 54.24 0.10 . 1 . . . . A 47 GLN CA . 30844 1 555 . 1 . 1 47 47 GLN CB C 13 32.92 0.10 . 1 . . . . A 47 GLN CB . 30844 1 556 . 1 . 1 47 47 GLN CG C 13 33.82 0.10 . 1 . . . . A 47 GLN CG . 30844 1 557 . 1 . 1 47 47 GLN N N 15 117.93 0.10 . 1 . . . . A 47 GLN N . 30844 1 558 . 1 . 1 48 48 TRP H H 1 9.39 0.02 . 1 . . . . A 48 TRP H . 30844 1 559 . 1 . 1 48 48 TRP HA H 1 4.50 0.02 . 1 . . . . A 48 TRP HA . 30844 1 560 . 1 . 1 48 48 TRP HB2 H 1 2.69 0.02 . 2 . . . . A 48 TRP HB2 . 30844 1 561 . 1 . 1 48 48 TRP HB3 H 1 2.51 0.02 . 2 . . . . A 48 TRP HB3 . 30844 1 562 . 1 . 1 48 48 TRP HD1 H 1 6.97 0.02 . 1 . . . . A 48 TRP HD1 . 30844 1 563 . 1 . 1 48 48 TRP HE1 H 1 10.05 0.02 . 1 . . . . A 48 TRP HE1 . 30844 1 564 . 1 . 1 48 48 TRP HZ2 H 1 7.51 0.02 . 1 . . . . A 48 TRP HZ2 . 30844 1 565 . 1 . 1 48 48 TRP HZ3 H 1 6.98 0.02 . 1 . . . . A 48 TRP HZ3 . 30844 1 566 . 1 . 1 48 48 TRP HH2 H 1 7.16 0.02 . 1 . . . . A 48 TRP HH2 . 30844 1 567 . 1 . 1 48 48 TRP C C 13 174.36 0.10 . 1 . . . . A 48 TRP C . 30844 1 568 . 1 . 1 48 48 TRP CA C 13 58.15 0.10 . 1 . . . . A 48 TRP CA . 30844 1 569 . 1 . 1 48 48 TRP CB C 13 33.78 0.10 . 1 . . . . A 48 TRP CB . 30844 1 570 . 1 . 1 48 48 TRP CD1 C 13 126.74 0.10 . 1 . . . . A 48 TRP CD1 . 30844 1 571 . 1 . 1 48 48 TRP CZ2 C 13 114.19 0.10 . 1 . . . . A 48 TRP CZ2 . 30844 1 572 . 1 . 1 48 48 TRP CZ3 C 13 121.26 0.10 . 1 . . . . A 48 TRP CZ3 . 30844 1 573 . 1 . 1 48 48 TRP CH2 C 13 123.93 0.10 . 1 . . . . A 48 TRP CH2 . 30844 1 574 . 1 . 1 48 48 TRP N N 15 124.79 0.10 . 1 . . . . A 48 TRP N . 30844 1 575 . 1 . 1 48 48 TRP NE1 N 15 128.20 0.10 . 1 . . . . A 48 TRP NE1 . 30844 1 576 . 1 . 1 49 49 THR H H 1 8.15 0.02 . 1 . . . . A 49 THR H . 30844 1 577 . 1 . 1 49 49 THR HA H 1 5.12 0.02 . 1 . . . . A 49 THR HA . 30844 1 578 . 1 . 1 49 49 THR HB H 1 3.73 0.02 . 1 . . . . A 49 THR HB . 30844 1 579 . 1 . 1 49 49 THR HG21 H 1 1.02 0.02 . 1 . . . . A 49 THR HG21 . 30844 1 580 . 1 . 1 49 49 THR HG22 H 1 1.02 0.02 . 1 . . . . A 49 THR HG22 . 30844 1 581 . 1 . 1 49 49 THR HG23 H 1 1.02 0.02 . 1 . . . . A 49 THR HG23 . 30844 1 582 . 1 . 1 49 49 THR C C 13 173.13 0.10 . 1 . . . . A 49 THR C . 30844 1 583 . 1 . 1 49 49 THR CA C 13 61.01 0.10 . 1 . . . . A 49 THR CA . 30844 1 584 . 1 . 1 49 49 THR CB C 13 70.93 0.10 . 1 . . . . A 49 THR CB . 30844 1 585 . 1 . 1 49 49 THR CG2 C 13 21.89 0.10 . 1 . . . . A 49 THR CG2 . 30844 1 586 . 1 . 1 49 49 THR N N 15 115.49 0.10 . 1 . . . . A 49 THR N . 30844 1 587 . 1 . 1 50 50 PHE H H 1 9.09 0.02 . 1 . . . . A 50 PHE H . 30844 1 588 . 1 . 1 50 50 PHE HA H 1 4.74 0.02 . 1 . . . . A 50 PHE HA . 30844 1 589 . 1 . 1 50 50 PHE HB2 H 1 3.29 0.02 . 2 . . . . A 50 PHE HB2 . 30844 1 590 . 1 . 1 50 50 PHE HB3 H 1 2.57 0.02 . 2 . . . . A 50 PHE HB3 . 30844 1 591 . 1 . 1 50 50 PHE HD1 H 1 7.12 0.02 . 3 . . . . A 50 PHE HD1 . 30844 1 592 . 1 . 1 50 50 PHE HD2 H 1 7.12 0.02 . 3 . . . . A 50 PHE HD2 . 30844 1 593 . 1 . 1 50 50 PHE HE1 H 1 6.89 0.02 . 3 . . . . A 50 PHE HE1 . 30844 1 594 . 1 . 1 50 50 PHE HE2 H 1 6.89 0.02 . 3 . . . . A 50 PHE HE2 . 30844 1 595 . 1 . 1 50 50 PHE HZ H 1 5.94 0.02 . 1 . . . . A 50 PHE HZ . 30844 1 596 . 1 . 1 50 50 PHE C C 13 175.10 0.10 . 1 . . . . A 50 PHE C . 30844 1 597 . 1 . 1 50 50 PHE CA C 13 56.92 0.10 . 1 . . . . A 50 PHE CA . 30844 1 598 . 1 . 1 50 50 PHE CB C 13 43.68 0.10 . 1 . . . . A 50 PHE CB . 30844 1 599 . 1 . 1 50 50 PHE CD1 C 13 131.92 0.10 . 3 . . . . A 50 PHE CD1 . 30844 1 600 . 1 . 1 50 50 PHE CD2 C 13 131.92 0.10 . 3 . . . . A 50 PHE CD2 . 30844 1 601 . 1 . 1 50 50 PHE CE1 C 13 130.83 0.10 . 3 . . . . A 50 PHE CE1 . 30844 1 602 . 1 . 1 50 50 PHE CE2 C 13 130.83 0.10 . 3 . . . . A 50 PHE CE2 . 30844 1 603 . 1 . 1 50 50 PHE CZ C 13 129.61 0.10 . 1 . . . . A 50 PHE CZ . 30844 1 604 . 1 . 1 50 50 PHE N N 15 121.72 0.10 . 1 . . . . A 50 PHE N . 30844 1 605 . 1 . 1 51 51 LYS H H 1 8.74 0.02 . 1 . . . . A 51 LYS H . 30844 1 606 . 1 . 1 51 51 LYS HA H 1 4.44 0.02 . 1 . . . . A 51 LYS HA . 30844 1 607 . 1 . 1 51 51 LYS HB2 H 1 1.93 0.02 . 2 . . . . A 51 LYS HB2 . 30844 1 608 . 1 . 1 51 51 LYS HB3 H 1 1.85 0.02 . 2 . . . . A 51 LYS HB3 . 30844 1 609 . 1 . 1 51 51 LYS HG2 H 1 1.52 0.02 . 2 . . . . A 51 LYS HG2 . 30844 1 610 . 1 . 1 51 51 LYS HG3 H 1 1.55 0.02 . 2 . . . . A 51 LYS HG3 . 30844 1 611 . 1 . 1 51 51 LYS HD2 H 1 1.73 0.02 . 2 . . . . A 51 LYS HD2 . 30844 1 612 . 1 . 1 51 51 LYS HD3 H 1 1.75 0.02 . 2 . . . . A 51 LYS HD3 . 30844 1 613 . 1 . 1 51 51 LYS HE2 H 1 3.01 0.02 . 2 . . . . A 51 LYS HE2 . 30844 1 614 . 1 . 1 51 51 LYS HE3 H 1 3.03 0.02 . 2 . . . . A 51 LYS HE3 . 30844 1 615 . 1 . 1 51 51 LYS C C 13 175.62 0.10 . 1 . . . . A 51 LYS C . 30844 1 616 . 1 . 1 51 51 LYS CA C 13 57.39 0.10 . 1 . . . . A 51 LYS CA . 30844 1 617 . 1 . 1 51 51 LYS CB C 13 33.19 0.10 . 1 . . . . A 51 LYS CB . 30844 1 618 . 1 . 1 51 51 LYS CG C 13 25.04 0.10 . 1 . . . . A 51 LYS CG . 30844 1 619 . 1 . 1 51 51 LYS CD C 13 29.09 0.10 . 1 . . . . A 51 LYS CD . 30844 1 620 . 1 . 1 51 51 LYS CE C 13 42.10 0.10 . 1 . . . . A 51 LYS CE . 30844 1 621 . 1 . 1 51 51 LYS N N 15 120.80 0.10 . 1 . . . . A 51 LYS N . 30844 1 622 . 1 . 1 52 52 ASP H H 1 7.68 0.02 . 1 . . . . A 52 ASP H . 30844 1 623 . 1 . 1 52 52 ASP HA H 1 5.18 0.02 . 1 . . . . A 52 ASP HA . 30844 1 624 . 1 . 1 52 52 ASP HB2 H 1 2.86 0.02 . 2 . . . . A 52 ASP HB2 . 30844 1 625 . 1 . 1 52 52 ASP HB3 H 1 2.76 0.02 . 2 . . . . A 52 ASP HB3 . 30844 1 626 . 1 . 1 52 52 ASP C C 13 175.24 0.10 . 1 . . . . A 52 ASP C . 30844 1 627 . 1 . 1 52 52 ASP CA C 13 50.81 0.10 . 1 . . . . A 52 ASP CA . 30844 1 628 . 1 . 1 52 52 ASP CB C 13 43.03 0.10 . 1 . . . . A 52 ASP CB . 30844 1 629 . 1 . 1 52 52 ASP N N 15 116.59 0.10 . 1 . . . . A 52 ASP N . 30844 1 630 . 1 . 1 53 53 PRO HA H 1 4.01 0.02 . 1 . . . . A 53 PRO HA . 30844 1 631 . 1 . 1 53 53 PRO HB2 H 1 2.04 0.02 . 2 . . . . A 53 PRO HB2 . 30844 1 632 . 1 . 1 53 53 PRO HB3 H 1 1.98 0.02 . 2 . . . . A 53 PRO HB3 . 30844 1 633 . 1 . 1 53 53 PRO HG2 H 1 1.79 0.02 . 2 . . . . A 53 PRO HG2 . 30844 1 634 . 1 . 1 53 53 PRO HG3 H 1 2.18 0.02 . 2 . . . . A 53 PRO HG3 . 30844 1 635 . 1 . 1 53 53 PRO HD2 H 1 4.04 0.02 . 2 . . . . A 53 PRO HD2 . 30844 1 636 . 1 . 1 53 53 PRO HD3 H 1 4.04 0.02 . 2 . . . . A 53 PRO HD3 . 30844 1 637 . 1 . 1 53 53 PRO C C 13 177.57 0.10 . 1 . . . . A 53 PRO C . 30844 1 638 . 1 . 1 53 53 PRO CA C 13 65.32 0.10 . 1 . . . . A 53 PRO CA . 30844 1 639 . 1 . 1 53 53 PRO CB C 13 32.66 0.10 . 1 . . . . A 53 PRO CB . 30844 1 640 . 1 . 1 53 53 PRO CG C 13 27.60 0.10 . 1 . . . . A 53 PRO CG . 30844 1 641 . 1 . 1 53 53 PRO CD C 13 51.38 0.10 . 1 . . . . A 53 PRO CD . 30844 1 642 . 1 . 1 54 54 LYS H H 1 8.27 0.02 . 1 . . . . A 54 LYS H . 30844 1 643 . 1 . 1 54 54 LYS HA H 1 3.91 0.02 . 1 . . . . A 54 LYS HA . 30844 1 644 . 1 . 1 54 54 LYS HB2 H 1 1.90 0.02 . 2 . . . . A 54 LYS HB2 . 30844 1 645 . 1 . 1 54 54 LYS HB3 H 1 1.81 0.02 . 2 . . . . A 54 LYS HB3 . 30844 1 646 . 1 . 1 54 54 LYS HG2 H 1 1.36 0.02 . 2 . . . . A 54 LYS HG2 . 30844 1 647 . 1 . 1 54 54 LYS HG3 H 1 1.38 0.02 . 2 . . . . A 54 LYS HG3 . 30844 1 648 . 1 . 1 54 54 LYS HD2 H 1 1.61 0.02 . 2 . . . . A 54 LYS HD2 . 30844 1 649 . 1 . 1 54 54 LYS HD3 H 1 1.62 0.02 . 2 . . . . A 54 LYS HD3 . 30844 1 650 . 1 . 1 54 54 LYS HE2 H 1 2.98 0.02 . 2 . . . . A 54 LYS HE2 . 30844 1 651 . 1 . 1 54 54 LYS HE3 H 1 2.99 0.02 . 2 . . . . A 54 LYS HE3 . 30844 1 652 . 1 . 1 54 54 LYS C C 13 179.82 0.10 . 1 . . . . A 54 LYS C . 30844 1 653 . 1 . 1 54 54 LYS CA C 13 59.76 0.10 . 1 . . . . A 54 LYS CA . 30844 1 654 . 1 . 1 54 54 LYS CB C 13 31.72 0.10 . 1 . . . . A 54 LYS CB . 30844 1 655 . 1 . 1 54 54 LYS CG C 13 25.14 0.10 . 1 . . . . A 54 LYS CG . 30844 1 656 . 1 . 1 54 54 LYS CD C 13 28.96 0.10 . 1 . . . . A 54 LYS CD . 30844 1 657 . 1 . 1 54 54 LYS CE C 13 42.00 0.10 . 1 . . . . A 54 LYS CE . 30844 1 658 . 1 . 1 54 54 LYS N N 15 117.69 0.10 . 1 . . . . A 54 LYS N . 30844 1 659 . 1 . 1 55 55 GLN H H 1 7.74 0.02 . 1 . . . . A 55 GLN H . 30844 1 660 . 1 . 1 55 55 GLN HA H 1 3.98 0.02 . 1 . . . . A 55 GLN HA . 30844 1 661 . 1 . 1 55 55 GLN HB2 H 1 2.24 0.02 . 2 . . . . A 55 GLN HB2 . 30844 1 662 . 1 . 1 55 55 GLN HB3 H 1 2.21 0.02 . 2 . . . . A 55 GLN HB3 . 30844 1 663 . 1 . 1 55 55 GLN HG2 H 1 2.64 0.02 . 2 . . . . A 55 GLN HG2 . 30844 1 664 . 1 . 1 55 55 GLN HG3 H 1 2.43 0.02 . 2 . . . . A 55 GLN HG3 . 30844 1 665 . 1 . 1 55 55 GLN C C 13 178.77 0.10 . 1 . . . . A 55 GLN C . 30844 1 666 . 1 . 1 55 55 GLN CA C 13 58.40 0.10 . 1 . . . . A 55 GLN CA . 30844 1 667 . 1 . 1 55 55 GLN CB C 13 29.07 0.10 . 1 . . . . A 55 GLN CB . 30844 1 668 . 1 . 1 55 55 GLN CG C 13 34.70 0.10 . 1 . . . . A 55 GLN CG . 30844 1 669 . 1 . 1 55 55 GLN N N 15 118.03 0.10 . 1 . . . . A 55 GLN N . 30844 1 670 . 1 . 1 56 56 ALA H H 1 7.13 0.02 . 1 . . . . A 56 ALA H . 30844 1 671 . 1 . 1 56 56 ALA HA H 1 2.61 0.02 . 1 . . . . A 56 ALA HA . 30844 1 672 . 1 . 1 56 56 ALA HB1 H 1 1.12 0.02 . 1 . . . . A 56 ALA HB1 . 30844 1 673 . 1 . 1 56 56 ALA HB2 H 1 1.12 0.02 . 1 . . . . A 56 ALA HB2 . 30844 1 674 . 1 . 1 56 56 ALA HB3 H 1 1.12 0.02 . 1 . . . . A 56 ALA HB3 . 30844 1 675 . 1 . 1 56 56 ALA C C 13 178.39 0.10 . 1 . . . . A 56 ALA C . 30844 1 676 . 1 . 1 56 56 ALA CA C 13 54.40 0.10 . 1 . . . . A 56 ALA CA . 30844 1 677 . 1 . 1 56 56 ALA CB C 13 18.78 0.10 . 1 . . . . A 56 ALA CB . 30844 1 678 . 1 . 1 56 56 ALA N N 15 121.42 0.10 . 1 . . . . A 56 ALA N . 30844 1 679 . 1 . 1 57 57 VAL H H 1 8.01 0.02 . 1 . . . . A 57 VAL H . 30844 1 680 . 1 . 1 57 57 VAL HA H 1 3.34 0.02 . 1 . . . . A 57 VAL HA . 30844 1 681 . 1 . 1 57 57 VAL HB H 1 2.13 0.02 . 1 . . . . A 57 VAL HB . 30844 1 682 . 1 . 1 57 57 VAL HG11 H 1 1.02 0.02 . 2 . . . . A 57 VAL HG11 . 30844 1 683 . 1 . 1 57 57 VAL HG12 H 1 1.02 0.02 . 2 . . . . A 57 VAL HG12 . 30844 1 684 . 1 . 1 57 57 VAL HG13 H 1 1.02 0.02 . 2 . . . . A 57 VAL HG13 . 30844 1 685 . 1 . 1 57 57 VAL HG21 H 1 1.00 0.02 . 2 . . . . A 57 VAL HG21 . 30844 1 686 . 1 . 1 57 57 VAL HG22 H 1 1.00 0.02 . 2 . . . . A 57 VAL HG22 . 30844 1 687 . 1 . 1 57 57 VAL HG23 H 1 1.00 0.02 . 2 . . . . A 57 VAL HG23 . 30844 1 688 . 1 . 1 57 57 VAL C C 13 177.48 0.10 . 1 . . . . A 57 VAL C . 30844 1 689 . 1 . 1 57 57 VAL CA C 13 67.48 0.10 . 1 . . . . A 57 VAL CA . 30844 1 690 . 1 . 1 57 57 VAL CB C 13 31.58 0.10 . 1 . . . . A 57 VAL CB . 30844 1 691 . 1 . 1 57 57 VAL CG1 C 13 23.16 0.10 . 2 . . . . A 57 VAL CG1 . 30844 1 692 . 1 . 1 57 57 VAL CG2 C 13 21.56 0.10 . 2 . . . . A 57 VAL CG2 . 30844 1 693 . 1 . 1 57 57 VAL N N 15 117.24 0.10 . 1 . . . . A 57 VAL N . 30844 1 694 . 1 . 1 58 58 GLU H H 1 7.75 0.02 . 1 . . . . A 58 GLU H . 30844 1 695 . 1 . 1 58 58 GLU HA H 1 3.99 0.02 . 1 . . . . A 58 GLU HA . 30844 1 696 . 1 . 1 58 58 GLU HB2 H 1 2.04 0.02 . 2 . . . . A 58 GLU HB2 . 30844 1 697 . 1 . 1 58 58 GLU HB3 H 1 1.95 0.02 . 2 . . . . A 58 GLU HB3 . 30844 1 698 . 1 . 1 58 58 GLU HG2 H 1 2.16 0.02 . 2 . . . . A 58 GLU HG2 . 30844 1 699 . 1 . 1 58 58 GLU HG3 H 1 2.38 0.02 . 2 . . . . A 58 GLU HG3 . 30844 1 700 . 1 . 1 58 58 GLU C C 13 178.11 0.10 . 1 . . . . A 58 GLU C . 30844 1 701 . 1 . 1 58 58 GLU CA C 13 59.48 0.10 . 1 . . . . A 58 GLU CA . 30844 1 702 . 1 . 1 58 58 GLU CB C 13 29.49 0.10 . 1 . . . . A 58 GLU CB . 30844 1 703 . 1 . 1 58 58 GLU CG C 13 36.70 0.10 . 1 . . . . A 58 GLU CG . 30844 1 704 . 1 . 1 58 58 GLU N N 15 119.67 0.10 . 1 . . . . A 58 GLU N . 30844 1 705 . 1 . 1 59 59 PHE H H 1 7.54 0.02 . 1 . . . . A 59 PHE H . 30844 1 706 . 1 . 1 59 59 PHE HA H 1 3.98 0.02 . 1 . . . . A 59 PHE HA . 30844 1 707 . 1 . 1 59 59 PHE HB2 H 1 2.83 0.02 . 2 . . . . A 59 PHE HB2 . 30844 1 708 . 1 . 1 59 59 PHE HB3 H 1 2.71 0.02 . 2 . . . . A 59 PHE HB3 . 30844 1 709 . 1 . 1 59 59 PHE HD1 H 1 6.84 0.02 . 3 . . . . A 59 PHE HD1 . 30844 1 710 . 1 . 1 59 59 PHE HD2 H 1 6.84 0.02 . 3 . . . . A 59 PHE HD2 . 30844 1 711 . 1 . 1 59 59 PHE HE1 H 1 6.39 0.02 . 3 . . . . A 59 PHE HE1 . 30844 1 712 . 1 . 1 59 59 PHE HE2 H 1 6.39 0.02 . 3 . . . . A 59 PHE HE2 . 30844 1 713 . 1 . 1 59 59 PHE C C 13 178.63 0.10 . 1 . . . . A 59 PHE C . 30844 1 714 . 1 . 1 59 59 PHE CA C 13 61.45 0.10 . 1 . . . . A 59 PHE CA . 30844 1 715 . 1 . 1 59 59 PHE CB C 13 39.59 0.10 . 1 . . . . A 59 PHE CB . 30844 1 716 . 1 . 1 59 59 PHE CD1 C 13 130.90 0.10 . 3 . . . . A 59 PHE CD1 . 30844 1 717 . 1 . 1 59 59 PHE CD2 C 13 130.90 0.10 . 3 . . . . A 59 PHE CD2 . 30844 1 718 . 1 . 1 59 59 PHE CE1 C 13 130.27 0.10 . 3 . . . . A 59 PHE CE1 . 30844 1 719 . 1 . 1 59 59 PHE CE2 C 13 130.27 0.10 . 3 . . . . A 59 PHE CE2 . 30844 1 720 . 1 . 1 59 59 PHE N N 15 119.89 0.10 . 1 . . . . A 59 PHE N . 30844 1 721 . 1 . 1 60 60 VAL H H 1 8.15 0.02 . 1 . . . . A 60 VAL H . 30844 1 722 . 1 . 1 60 60 VAL HA H 1 2.88 0.02 . 1 . . . . A 60 VAL HA . 30844 1 723 . 1 . 1 60 60 VAL HB H 1 2.07 0.02 . 1 . . . . A 60 VAL HB . 30844 1 724 . 1 . 1 60 60 VAL HG11 H 1 0.88 0.02 . 2 . . . . A 60 VAL HG11 . 30844 1 725 . 1 . 1 60 60 VAL HG12 H 1 0.88 0.02 . 2 . . . . A 60 VAL HG12 . 30844 1 726 . 1 . 1 60 60 VAL HG13 H 1 0.88 0.02 . 2 . . . . A 60 VAL HG13 . 30844 1 727 . 1 . 1 60 60 VAL HG21 H 1 0.36 0.02 . 2 . . . . A 60 VAL HG21 . 30844 1 728 . 1 . 1 60 60 VAL HG22 H 1 0.36 0.02 . 2 . . . . A 60 VAL HG22 . 30844 1 729 . 1 . 1 60 60 VAL HG23 H 1 0.36 0.02 . 2 . . . . A 60 VAL HG23 . 30844 1 730 . 1 . 1 60 60 VAL C C 13 176.65 0.10 . 1 . . . . A 60 VAL C . 30844 1 731 . 1 . 1 60 60 VAL CA C 13 67.22 0.10 . 1 . . . . A 60 VAL CA . 30844 1 732 . 1 . 1 60 60 VAL CB C 13 30.98 0.10 . 1 . . . . A 60 VAL CB . 30844 1 733 . 1 . 1 60 60 VAL CG1 C 13 23.84 0.10 . 2 . . . . A 60 VAL CG1 . 30844 1 734 . 1 . 1 60 60 VAL CG2 C 13 22.52 0.10 . 2 . . . . A 60 VAL CG2 . 30844 1 735 . 1 . 1 60 60 VAL N N 15 122.15 0.10 . 1 . . . . A 60 VAL N . 30844 1 736 . 1 . 1 61 61 GLN H H 1 8.04 0.02 . 1 . . . . A 61 GLN H . 30844 1 737 . 1 . 1 61 61 GLN HA H 1 3.09 0.02 . 1 . . . . A 61 GLN HA . 30844 1 738 . 1 . 1 61 61 GLN HB2 H 1 2.16 0.02 . 2 . . . . A 61 GLN HB2 . 30844 1 739 . 1 . 1 61 61 GLN HB3 H 1 2.15 0.02 . 2 . . . . A 61 GLN HB3 . 30844 1 740 . 1 . 1 61 61 GLN HG2 H 1 2.34 0.02 . 2 . . . . A 61 GLN HG2 . 30844 1 741 . 1 . 1 61 61 GLN HG3 H 1 2.16 0.02 . 2 . . . . A 61 GLN HG3 . 30844 1 742 . 1 . 1 61 61 GLN C C 13 178.15 0.10 . 1 . . . . A 61 GLN C . 30844 1 743 . 1 . 1 61 61 GLN CA C 13 59.40 0.10 . 1 . . . . A 61 GLN CA . 30844 1 744 . 1 . 1 61 61 GLN CB C 13 28.22 0.10 . 1 . . . . A 61 GLN CB . 30844 1 745 . 1 . 1 61 61 GLN CG C 13 33.50 0.10 . 1 . . . . A 61 GLN CG . 30844 1 746 . 1 . 1 61 61 GLN N N 15 118.44 0.10 . 1 . . . . A 61 GLN N . 30844 1 747 . 1 . 1 62 62 LYS H H 1 7.74 0.02 . 1 . . . . A 62 LYS H . 30844 1 748 . 1 . 1 62 62 LYS HA H 1 3.89 0.02 . 1 . . . . A 62 LYS HA . 30844 1 749 . 1 . 1 62 62 LYS HB2 H 1 1.62 0.02 . 2 . . . . A 62 LYS HB2 . 30844 1 750 . 1 . 1 62 62 LYS HB3 H 1 1.60 0.02 . 2 . . . . A 62 LYS HB3 . 30844 1 751 . 1 . 1 62 62 LYS HG2 H 1 1.32 0.02 . 2 . . . . A 62 LYS HG2 . 30844 1 752 . 1 . 1 62 62 LYS HG3 H 1 1.43 0.02 . 2 . . . . A 62 LYS HG3 . 30844 1 753 . 1 . 1 62 62 LYS HD2 H 1 1.53 0.02 . 2 . . . . A 62 LYS HD2 . 30844 1 754 . 1 . 1 62 62 LYS HD3 H 1 1.54 0.02 . 2 . . . . A 62 LYS HD3 . 30844 1 755 . 1 . 1 62 62 LYS HE2 H 1 2.86 0.02 . 2 . . . . A 62 LYS HE2 . 30844 1 756 . 1 . 1 62 62 LYS HE3 H 1 2.87 0.02 . 2 . . . . A 62 LYS HE3 . 30844 1 757 . 1 . 1 62 62 LYS C C 13 178.64 0.10 . 1 . . . . A 62 LYS C . 30844 1 758 . 1 . 1 62 62 LYS CA C 13 58.29 0.10 . 1 . . . . A 62 LYS CA . 30844 1 759 . 1 . 1 62 62 LYS CB C 13 32.36 0.10 . 1 . . . . A 62 LYS CB . 30844 1 760 . 1 . 1 62 62 LYS CG C 13 25.21 0.10 . 1 . . . . A 62 LYS CG . 30844 1 761 . 1 . 1 62 62 LYS CD C 13 29.07 0.10 . 1 . . . . A 62 LYS CD . 30844 1 762 . 1 . 1 62 62 LYS CE C 13 42.09 0.10 . 1 . . . . A 62 LYS CE . 30844 1 763 . 1 . 1 62 62 LYS N N 15 116.46 0.10 . 1 . . . . A 62 LYS N . 30844 1 764 . 1 . 1 63 63 SER H H 1 7.61 0.02 . 1 . . . . A 63 SER H . 30844 1 765 . 1 . 1 63 63 SER HA H 1 3.97 0.02 . 1 . . . . A 63 SER HA . 30844 1 766 . 1 . 1 63 63 SER HB2 H 1 3.37 0.02 . 2 . . . . A 63 SER HB2 . 30844 1 767 . 1 . 1 63 63 SER HB3 H 1 3.24 0.02 . 2 . . . . A 63 SER HB3 . 30844 1 768 . 1 . 1 63 63 SER C C 13 174.67 0.10 . 1 . . . . A 63 SER C . 30844 1 769 . 1 . 1 63 63 SER CA C 13 60.65 0.10 . 1 . . . . A 63 SER CA . 30844 1 770 . 1 . 1 63 63 SER CB C 13 63.06 0.10 . 1 . . . . A 63 SER CB . 30844 1 771 . 1 . 1 63 63 SER N N 15 114.44 0.10 . 1 . . . . A 63 SER N . 30844 1 772 . 1 . 1 64 64 LEU H H 1 7.22 0.02 . 1 . . . . A 64 LEU H . 30844 1 773 . 1 . 1 64 64 LEU HA H 1 4.03 0.02 . 1 . . . . A 64 LEU HA . 30844 1 774 . 1 . 1 64 64 LEU HB2 H 1 1.11 0.02 . 2 . . . . A 64 LEU HB2 . 30844 1 775 . 1 . 1 64 64 LEU HB3 H 1 1.07 0.02 . 2 . . . . A 64 LEU HB3 . 30844 1 776 . 1 . 1 64 64 LEU HG H 1 1.24 0.02 . 1 . . . . A 64 LEU HG . 30844 1 777 . 1 . 1 64 64 LEU HD11 H 1 0.17 0.02 . 2 . . . . A 64 LEU HD11 . 30844 1 778 . 1 . 1 64 64 LEU HD12 H 1 0.17 0.02 . 2 . . . . A 64 LEU HD12 . 30844 1 779 . 1 . 1 64 64 LEU HD13 H 1 0.17 0.02 . 2 . . . . A 64 LEU HD13 . 30844 1 780 . 1 . 1 64 64 LEU HD21 H 1 0.48 0.02 . 2 . . . . A 64 LEU HD21 . 30844 1 781 . 1 . 1 64 64 LEU HD22 H 1 0.48 0.02 . 2 . . . . A 64 LEU HD22 . 30844 1 782 . 1 . 1 64 64 LEU HD23 H 1 0.48 0.02 . 2 . . . . A 64 LEU HD23 . 30844 1 783 . 1 . 1 64 64 LEU C C 13 177.57 0.10 . 1 . . . . A 64 LEU C . 30844 1 784 . 1 . 1 64 64 LEU CA C 13 55.29 0.10 . 1 . . . . A 64 LEU CA . 30844 1 785 . 1 . 1 64 64 LEU CB C 13 41.80 0.10 . 1 . . . . A 64 LEU CB . 30844 1 786 . 1 . 1 64 64 LEU CG C 13 26.21 0.10 . 1 . . . . A 64 LEU CG . 30844 1 787 . 1 . 1 64 64 LEU CD1 C 13 25.23 0.10 . 2 . . . . A 64 LEU CD1 . 30844 1 788 . 1 . 1 64 64 LEU CD2 C 13 22.48 0.10 . 2 . . . . A 64 LEU CD2 . 30844 1 789 . 1 . 1 64 64 LEU N N 15 120.55 0.10 . 1 . . . . A 64 LEU N . 30844 1 790 . 1 . 1 65 65 GLU H H 1 7.71 0.02 . 1 . . . . A 65 GLU H . 30844 1 791 . 1 . 1 65 65 GLU HA H 1 4.06 0.02 . 1 . . . . A 65 GLU HA . 30844 1 792 . 1 . 1 65 65 GLU HB2 H 1 1.88 0.02 . 2 . . . . A 65 GLU HB2 . 30844 1 793 . 1 . 1 65 65 GLU HB3 H 1 1.86 0.02 . 2 . . . . A 65 GLU HB3 . 30844 1 794 . 1 . 1 65 65 GLU HG2 H 1 2.08 0.02 . 2 . . . . A 65 GLU HG2 . 30844 1 795 . 1 . 1 65 65 GLU HG3 H 1 2.17 0.02 . 2 . . . . A 65 GLU HG3 . 30844 1 796 . 1 . 1 65 65 GLU C C 13 176.49 0.10 . 1 . . . . A 65 GLU C . 30844 1 797 . 1 . 1 65 65 GLU CA C 13 57.10 0.10 . 1 . . . . A 65 GLU CA . 30844 1 798 . 1 . 1 65 65 GLU CB C 13 29.98 0.10 . 1 . . . . A 65 GLU CB . 30844 1 799 . 1 . 1 65 65 GLU CG C 13 36.21 0.10 . 1 . . . . A 65 GLU CG . 30844 1 800 . 1 . 1 65 65 GLU N N 15 119.60 0.10 . 1 . . . . A 65 GLU N . 30844 1 801 . 1 . 1 66 66 HIS H H 1 8.01 0.02 . 1 . . . . A 66 HIS H . 30844 1 802 . 1 . 1 66 66 HIS C C 13 175.33 0.10 . 1 . . . . A 66 HIS C . 30844 1 803 . 1 . 1 66 66 HIS N N 15 119.02 0.10 . 1 . . . . A 66 HIS N . 30844 1 stop_ save_