data_52089 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52089 _Entry.Title ; Solution structure of the extreme C-terminus of the Bordetella pertussis filamentous hemagglutinin prodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-21 _Entry.Accession_date 2023-08-21 _Entry.Last_release_date 2023-08-21 _Entry.Original_release_date 2023-08-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'back-bone and side chain 1H, 15N, and 13 resonance assignment' _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 David Jurnecka . . . 0000-0002-0305-9345 52089 2 Josef Chmelik . . . 0000-0002-1690-8908 52089 3 Ladislav Bumba . . . 0000-0001-6659-5447 52089 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Molecular Structure Characterization; IMIC' . 52089 2 . 'Laboratory of Molecular Biology of Bacterial Pathogens; IMIC' . 52089 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52089 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 464 52089 '15N chemical shifts' 104 52089 '1H chemical shifts' 734 52089 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-09-05 . original BMRB . 52089 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI CAD12824.1 'assigned resonances of C-terminal domain of this molecular system' 52089 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52089 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of the extreme C-terminus of the Bordetella pertussis filamentous hemagglutinin prodomain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 David Jurnecka . . . . 52089 1 2 Josef Chmelik . . . . 52089 1 3 Ladislav Bumba . . . . 52089 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52089 _Assembly.ID 1 _Assembly.Name FHA-ECT _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FHA-ECT 1 $entity_1 . . yes native no no . . . 52089 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52089 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GRHVVQQQVQVLQRQASDIN NTKSLPGGKLPKPVTVKLTD ENGKPQTYTINRREDLMKLN GKVLSTKTTLGLEQTFRLRV EDIGGKNYRVFYETNKLEHH HHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminus filamentous hemagglutinin prodomain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q8VV99 . FHA . . . . . . . . . . . . . . 52089 1 2 yes NCBI CAD12824.1 . FHA . . . . . . . . . . . . . . 52089 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'virulence-associated adhesion factor' 52089 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 52089 1 2 . ARG . 52089 1 3 . HIS . 52089 1 4 . VAL . 52089 1 5 . VAL . 52089 1 6 . GLN . 52089 1 7 . GLN . 52089 1 8 . GLN . 52089 1 9 . VAL . 52089 1 10 . GLN . 52089 1 11 . VAL . 52089 1 12 . LEU . 52089 1 13 . GLN . 52089 1 14 . ARG . 52089 1 15 . GLN . 52089 1 16 . ALA . 52089 1 17 . SER . 52089 1 18 . ASP . 52089 1 19 . ILE . 52089 1 20 . ASN . 52089 1 21 . ASN . 52089 1 22 . THR . 52089 1 23 . LYS . 52089 1 24 . SER . 52089 1 25 . LEU . 52089 1 26 . PRO . 52089 1 27 . GLY . 52089 1 28 . GLY . 52089 1 29 . LYS . 52089 1 30 . LEU . 52089 1 31 . PRO . 52089 1 32 . LYS . 52089 1 33 . PRO . 52089 1 34 . VAL . 52089 1 35 . THR . 52089 1 36 . VAL . 52089 1 37 . LYS . 52089 1 38 . LEU . 52089 1 39 . THR . 52089 1 40 . ASP . 52089 1 41 . GLU . 52089 1 42 . ASN . 52089 1 43 . GLY . 52089 1 44 . LYS . 52089 1 45 . PRO . 52089 1 46 . GLN . 52089 1 47 . THR . 52089 1 48 . TYR . 52089 1 49 . THR . 52089 1 50 . ILE . 52089 1 51 . ASN . 52089 1 52 . ARG . 52089 1 53 . ARG . 52089 1 54 . GLU . 52089 1 55 . ASP . 52089 1 56 . LEU . 52089 1 57 . MET . 52089 1 58 . LYS . 52089 1 59 . LEU . 52089 1 60 . ASN . 52089 1 61 . GLY . 52089 1 62 . LYS . 52089 1 63 . VAL . 52089 1 64 . LEU . 52089 1 65 . SER . 52089 1 66 . THR . 52089 1 67 . LYS . 52089 1 68 . THR . 52089 1 69 . THR . 52089 1 70 . LEU . 52089 1 71 . GLY . 52089 1 72 . LEU . 52089 1 73 . GLU . 52089 1 74 . GLN . 52089 1 75 . THR . 52089 1 76 . PHE . 52089 1 77 . ARG . 52089 1 78 . LEU . 52089 1 79 . ARG . 52089 1 80 . VAL . 52089 1 81 . GLU . 52089 1 82 . ASP . 52089 1 83 . ILE . 52089 1 84 . GLY . 52089 1 85 . GLY . 52089 1 86 . LYS . 52089 1 87 . ASN . 52089 1 88 . TYR . 52089 1 89 . ARG . 52089 1 90 . VAL . 52089 1 91 . PHE . 52089 1 92 . TYR . 52089 1 93 . GLU . 52089 1 94 . THR . 52089 1 95 . ASN . 52089 1 96 . LYS . 52089 1 97 . LEU . 52089 1 98 . GLU . 52089 1 99 . HIS . 52089 1 100 . HIS . 52089 1 101 . HIS . 52089 1 102 . HIS . 52089 1 103 . HIS . 52089 1 104 . HIS . 52089 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 52089 1 . ARG 2 2 52089 1 . HIS 3 3 52089 1 . VAL 4 4 52089 1 . VAL 5 5 52089 1 . GLN 6 6 52089 1 . GLN 7 7 52089 1 . GLN 8 8 52089 1 . VAL 9 9 52089 1 . GLN 10 10 52089 1 . VAL 11 11 52089 1 . LEU 12 12 52089 1 . GLN 13 13 52089 1 . ARG 14 14 52089 1 . GLN 15 15 52089 1 . ALA 16 16 52089 1 . SER 17 17 52089 1 . ASP 18 18 52089 1 . ILE 19 19 52089 1 . ASN 20 20 52089 1 . ASN 21 21 52089 1 . THR 22 22 52089 1 . LYS 23 23 52089 1 . SER 24 24 52089 1 . LEU 25 25 52089 1 . PRO 26 26 52089 1 . GLY 27 27 52089 1 . GLY 28 28 52089 1 . LYS 29 29 52089 1 . LEU 30 30 52089 1 . PRO 31 31 52089 1 . LYS 32 32 52089 1 . PRO 33 33 52089 1 . VAL 34 34 52089 1 . THR 35 35 52089 1 . VAL 36 36 52089 1 . LYS 37 37 52089 1 . LEU 38 38 52089 1 . THR 39 39 52089 1 . ASP 40 40 52089 1 . GLU 41 41 52089 1 . ASN 42 42 52089 1 . GLY 43 43 52089 1 . LYS 44 44 52089 1 . PRO 45 45 52089 1 . GLN 46 46 52089 1 . THR 47 47 52089 1 . TYR 48 48 52089 1 . THR 49 49 52089 1 . ILE 50 50 52089 1 . ASN 51 51 52089 1 . ARG 52 52 52089 1 . ARG 53 53 52089 1 . GLU 54 54 52089 1 . ASP 55 55 52089 1 . LEU 56 56 52089 1 . MET 57 57 52089 1 . LYS 58 58 52089 1 . LEU 59 59 52089 1 . ASN 60 60 52089 1 . GLY 61 61 52089 1 . LYS 62 62 52089 1 . VAL 63 63 52089 1 . LEU 64 64 52089 1 . SER 65 65 52089 1 . THR 66 66 52089 1 . LYS 67 67 52089 1 . THR 68 68 52089 1 . THR 69 69 52089 1 . LEU 70 70 52089 1 . GLY 71 71 52089 1 . LEU 72 72 52089 1 . GLU 73 73 52089 1 . GLN 74 74 52089 1 . THR 75 75 52089 1 . PHE 76 76 52089 1 . ARG 77 77 52089 1 . LEU 78 78 52089 1 . ARG 79 79 52089 1 . VAL 80 80 52089 1 . GLU 81 81 52089 1 . ASP 82 82 52089 1 . ILE 83 83 52089 1 . GLY 84 84 52089 1 . GLY 85 85 52089 1 . LYS 86 86 52089 1 . ASN 87 87 52089 1 . TYR 88 88 52089 1 . ARG 89 89 52089 1 . VAL 90 90 52089 1 . PHE 91 91 52089 1 . TYR 92 92 52089 1 . GLU 93 93 52089 1 . THR 94 94 52089 1 . ASN 95 95 52089 1 . LYS 96 96 52089 1 . LEU 97 97 52089 1 . GLU 98 98 52089 1 . HIS 99 99 52089 1 . HIS 100 100 52089 1 . HIS 101 101 52089 1 . HIS 102 102 52089 1 . HIS 103 103 52089 1 . HIS 104 104 52089 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52089 _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 . 520 organism . 'Bordetella pertussis' 'Bordetella pertussis' . . Bacteria . Bordetella pertussis 'CIP 81.32' . . . . . . . . . . fhaB . 52089 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52089 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 {lambda}DE3' . . plasmid . . pET28b . . . 52089 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52089 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details '550 ul' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FHA-ECT '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52089 1 2 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 52089 1 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 52089 1 4 'disodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52089 1 5 'monopotassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 52089 1 6 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 52089 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52089 1 8 D2O [U-2H] . . . . . . 10 . . % . . . . 52089 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 52089 _Sample_condition_list.ID 1 _Sample_condition_list.Name basic_condition _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 7.4 . pH 52089 1 pressure 1 . atm 52089 1 temperature 298 . K 52089 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52089 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52089 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52089 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52089 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52089 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52089 3 'peak picking' . 52089 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52089 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 52089 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52089 _Software.ID 5 _Software.Type . _Software.Name RECOORD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 52089 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 52089 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52089 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 6 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 7 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 8 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 9 '3D (H)CC(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 10 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 11 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 12 '3D HCCH-TOCSY aromatic' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . aromatic 52089 1 13 '2D (HB)CB(CGCD)HD' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 14 '2D (HB)CB(CGCDCE)HE' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 15 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 16 '3D 1H-13C NOESY aliphatic' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 1 17 '3D 1H-13C NOESY aromatic' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52089 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 52089 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name dss _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . 'pH, temperature, salt concentration' 2.702 52089 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 'pH, temperature, salt concentration' 0.034 52089 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 'pH, temperature, salt concentration' 0.057 52089 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 52089 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name fha-ect _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' . . . 52089 1 3 '3D HNCACB' . . . 52089 1 4 '3D CBCA(CO)NH' . . . 52089 1 5 '3D HNCO' . . . 52089 1 6 '3D HN(CA)CO' . . . 52089 1 7 '3D HNCA' . . . 52089 1 8 '3D HN(CO)CA' . . . 52089 1 9 '3D (H)CC(CO)NH' . . . 52089 1 10 '3D H(CCO)NH' . . . 52089 1 11 '3D HCCH-TOCSY' . . . 52089 1 12 '3D HCCH-TOCSY aromatic' . . . 52089 1 13 '2D (HB)CB(CGCD)HD' . . . 52089 1 14 '2D (HB)CB(CGCDCE)HE' . . . 52089 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52089 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.752 0.003 . 2 . . . . . 1 G HA2 . 52089 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.687 0.004 . 2 . . . . . 1 G HA3 . 52089 1 3 . 1 . 1 1 1 GLY CA C 13 47.775 0.075 . 1 . . . . . 1 G CA . 52089 1 4 . 1 . 1 2 2 ARG HA H 1 3.898 0.020 . 1 . . . . . 2 R HA . 52089 1 5 . 1 . 1 2 2 ARG HB2 H 1 1.737 0.003 . 2 . . . . . 2 R QB . 52089 1 6 . 1 . 1 2 2 ARG HB3 H 1 1.737 0.003 . 2 . . . . . 2 R QB . 52089 1 7 . 1 . 1 2 2 ARG HG2 H 1 1.493 0.007 . 2 . . . . . 2 R QG . 52089 1 8 . 1 . 1 2 2 ARG HG3 H 1 1.493 0.007 . 2 . . . . . 2 R QG . 52089 1 9 . 1 . 1 2 2 ARG HD2 H 1 3.145 0.001 . 2 . . . . . 2 R QD . 52089 1 10 . 1 . 1 2 2 ARG HD3 H 1 3.145 0.001 . 2 . . . . . 2 R QD . 52089 1 11 . 1 . 1 2 2 ARG CA C 13 57.667 0.087 . 1 . . . . . 2 R CA . 52089 1 12 . 1 . 1 2 2 ARG CB C 13 30.590 0.042 . 1 . . . . . 2 R CB . 52089 1 13 . 1 . 1 2 2 ARG CG C 13 27.076 0.036 . 1 . . . . . 2 R CG . 52089 1 14 . 1 . 1 2 2 ARG CD C 13 43.443 0.013 . 1 . . . . . 2 R CD . 52089 1 15 . 1 . 1 3 3 HIS HA H 1 4.461 0.031 . 1 . . . . . 3 H HA . 52089 1 16 . 1 . 1 3 3 HIS HB2 H 1 3.049 0.004 . 2 . . . . . 3 H QB . 52089 1 17 . 1 . 1 3 3 HIS HB3 H 1 3.049 0.004 . 2 . . . . . 3 H QB . 52089 1 18 . 1 . 1 3 3 HIS HD2 H 1 6.957 0.003 . 1 . . . . . 3 H HD2 . 52089 1 19 . 1 . 1 3 3 HIS C C 13 176.996 0.001 . 1 . . . . . 3 H C . 52089 1 20 . 1 . 1 3 3 HIS CA C 13 57.969 0.228 . 1 . . . . . 3 H CA . 52089 1 21 . 1 . 1 3 3 HIS CB C 13 30.625 0.023 . 1 . . . . . 3 H CB . 52089 1 22 . 1 . 1 3 3 HIS CD2 C 13 119.459 0.027 . 1 . . . . . 3 H CD2 . 52089 1 23 . 1 . 1 4 4 VAL H H 1 7.536 0.007 . 1 . . . . . 4 V H . 52089 1 24 . 1 . 1 4 4 VAL HA H 1 3.705 0.008 . 1 . . . . . 4 V HA . 52089 1 25 . 1 . 1 4 4 VAL HB H 1 2.013 0.006 . 1 . . . . . 4 V HB . 52089 1 26 . 1 . 1 4 4 VAL HG11 H 1 0.897 0.001 . 2 . . . . . 4 V MG1 . 52089 1 27 . 1 . 1 4 4 VAL HG12 H 1 0.897 0.001 . 2 . . . . . 4 V MG1 . 52089 1 28 . 1 . 1 4 4 VAL HG13 H 1 0.897 0.001 . 2 . . . . . 4 V MG1 . 52089 1 29 . 1 . 1 4 4 VAL HG21 H 1 0.852 0.004 . 2 . . . . . 4 V MG2 . 52089 1 30 . 1 . 1 4 4 VAL HG22 H 1 0.852 0.004 . 2 . . . . . 4 V MG2 . 52089 1 31 . 1 . 1 4 4 VAL HG23 H 1 0.852 0.004 . 2 . . . . . 4 V MG2 . 52089 1 32 . 1 . 1 4 4 VAL C C 13 178.379 0.000 . 1 . . . . . 4 V C . 52089 1 33 . 1 . 1 4 4 VAL CA C 13 65.241 0.046 . 1 . . . . . 4 V CA . 52089 1 34 . 1 . 1 4 4 VAL CB C 13 31.944 0.094 . 1 . . . . . 4 V CB . 52089 1 35 . 1 . 1 4 4 VAL CG1 C 13 21.784 0.000 . 2 . . . . . 4 V CG1 . 52089 1 36 . 1 . 1 4 4 VAL CG2 C 13 21.138 0.074 . 2 . . . . . 4 V CG2 . 52089 1 37 . 1 . 1 4 4 VAL N N 15 120.311 0.041 . 1 . . . . . 4 V N . 52089 1 38 . 1 . 1 5 5 VAL H H 1 7.692 0.005 . 1 . . . . . 5 V H . 52089 1 39 . 1 . 1 5 5 VAL HA H 1 3.470 0.008 . 1 . . . . . 5 V HA . 52089 1 40 . 1 . 1 5 5 VAL HB H 1 1.463 0.008 . 1 . . . . . 5 V HB . 52089 1 41 . 1 . 1 5 5 VAL HG11 H 1 0.539 0.005 . 2 . . . . . 5 V MG1 . 52089 1 42 . 1 . 1 5 5 VAL HG12 H 1 0.539 0.005 . 2 . . . . . 5 V MG1 . 52089 1 43 . 1 . 1 5 5 VAL HG13 H 1 0.539 0.005 . 2 . . . . . 5 V MG1 . 52089 1 44 . 1 . 1 5 5 VAL HG21 H 1 0.114 0.007 . 2 . . . . . 5 V MG2 . 52089 1 45 . 1 . 1 5 5 VAL HG22 H 1 0.114 0.007 . 2 . . . . . 5 V MG2 . 52089 1 46 . 1 . 1 5 5 VAL HG23 H 1 0.114 0.007 . 2 . . . . . 5 V MG2 . 52089 1 47 . 1 . 1 5 5 VAL C C 13 176.859 0.012 . 1 . . . . . 5 V C . 52089 1 48 . 1 . 1 5 5 VAL CA C 13 65.886 0.084 . 1 . . . . . 5 V CA . 52089 1 49 . 1 . 1 5 5 VAL CB C 13 31.361 0.107 . 1 . . . . . 5 V CB . 52089 1 50 . 1 . 1 5 5 VAL CG1 C 13 22.264 0.049 . 2 . . . . . 5 V CG1 . 52089 1 51 . 1 . 1 5 5 VAL CG2 C 13 20.632 0.023 . 2 . . . . . 5 V CG2 . 52089 1 52 . 1 . 1 5 5 VAL N N 15 121.319 0.024 . 1 . . . . . 5 V N . 52089 1 53 . 1 . 1 6 6 GLN H H 1 8.132 0.005 . 1 . . . . . 6 Q H . 52089 1 54 . 1 . 1 6 6 GLN HA H 1 3.589 0.006 . 1 . . . . . 6 Q HA . 52089 1 55 . 1 . 1 6 6 GLN HB2 H 1 1.949 0.004 . 2 . . . . . 6 Q QB . 52089 1 56 . 1 . 1 6 6 GLN HB3 H 1 1.949 0.004 . 2 . . . . . 6 Q QB . 52089 1 57 . 1 . 1 6 6 GLN HG2 H 1 2.255 0.002 . 2 . . . . . 6 Q HG2 . 52089 1 58 . 1 . 1 6 6 GLN HG3 H 1 2.159 0.005 . 2 . . . . . 6 Q HG3 . 52089 1 59 . 1 . 1 6 6 GLN HE21 H 1 7.270 0.003 . 2 . . . . . 6 Q HE21 . 52089 1 60 . 1 . 1 6 6 GLN HE22 H 1 6.822 0.004 . 2 . . . . . 6 Q HE22 . 52089 1 61 . 1 . 1 6 6 GLN C C 13 178.366 0.053 . 1 . . . . . 6 Q C . 52089 1 62 . 1 . 1 6 6 GLN CA C 13 59.186 0.072 . 1 . . . . . 6 Q CA . 52089 1 63 . 1 . 1 6 6 GLN CB C 13 27.976 0.041 . 1 . . . . . 6 Q CB . 52089 1 64 . 1 . 1 6 6 GLN CG C 13 33.939 0.032 . 1 . . . . . 6 Q CG . 52089 1 65 . 1 . 1 6 6 GLN CD C 13 179.596 0.003 . 1 . . . . . 6 Q CD . 52089 1 66 . 1 . 1 6 6 GLN N N 15 119.276 0.102 . 1 . . . . . 6 Q N . 52089 1 67 . 1 . 1 6 6 GLN NE2 N 15 111.268 0.005 . 1 . . . . . 6 Q NE2 . 52089 1 68 . 1 . 1 7 7 GLN H H 1 7.878 0.010 . 1 . . . . . 7 Q H . 52089 1 69 . 1 . 1 7 7 GLN HA H 1 4.006 0.003 . 1 . . . . . 7 Q HA . 52089 1 70 . 1 . 1 7 7 GLN HB2 H 1 2.091 0.002 . 2 . . . . . 7 Q QB . 52089 1 71 . 1 . 1 7 7 GLN HB3 H 1 2.091 0.002 . 2 . . . . . 7 Q QB . 52089 1 72 . 1 . 1 7 7 GLN HG2 H 1 2.392 0.002 . 2 . . . . . 7 Q HG2 . 52089 1 73 . 1 . 1 7 7 GLN HG3 H 1 2.314 0.003 . 2 . . . . . 7 Q HG3 . 52089 1 74 . 1 . 1 7 7 GLN HE21 H 1 7.324 0.001 . 2 . . . . . 7 Q HE21 . 52089 1 75 . 1 . 1 7 7 GLN HE22 H 1 6.777 0.002 . 2 . . . . . 7 Q HE22 . 52089 1 76 . 1 . 1 7 7 GLN C C 13 178.236 0.024 . 1 . . . . . 7 Q C . 52089 1 77 . 1 . 1 7 7 GLN CA C 13 59.061 0.049 . 1 . . . . . 7 Q CA . 52089 1 78 . 1 . 1 7 7 GLN CB C 13 28.305 0.049 . 1 . . . . . 7 Q CB . 52089 1 79 . 1 . 1 7 7 GLN CG C 13 33.971 0.088 . 1 . . . . . 7 Q CG . 52089 1 80 . 1 . 1 7 7 GLN CD C 13 179.986 0.001 . 1 . . . . . 7 Q CD . 52089 1 81 . 1 . 1 7 7 GLN N N 15 118.062 0.091 . 1 . . . . . 7 Q N . 52089 1 82 . 1 . 1 7 7 GLN NE2 N 15 111.644 0.006 . 1 . . . . . 7 Q NE2 . 52089 1 83 . 1 . 1 8 8 GLN H H 1 7.936 0.005 . 1 . . . . . 8 Q H . 52089 1 84 . 1 . 1 8 8 GLN HA H 1 4.082 0.003 . 1 . . . . . 8 Q HA . 52089 1 85 . 1 . 1 8 8 GLN HB2 H 1 2.236 0.002 . 2 . . . . . 8 Q HB2 . 52089 1 86 . 1 . 1 8 8 GLN HB3 H 1 2.027 0.007 . 2 . . . . . 8 Q HB3 . 52089 1 87 . 1 . 1 8 8 GLN HG2 H 1 2.482 0.006 . 2 . . . . . 8 Q HG2 . 52089 1 88 . 1 . 1 8 8 GLN HG3 H 1 2.367 0.003 . 2 . . . . . 8 Q HG3 . 52089 1 89 . 1 . 1 8 8 GLN HE21 H 1 6.881 0.003 . 2 . . . . . 8 Q QE2 . 52089 1 90 . 1 . 1 8 8 GLN HE22 H 1 6.881 0.003 . 2 . . . . . 8 Q QE2 . 52089 1 91 . 1 . 1 8 8 GLN C C 13 180.045 0.005 . 1 . . . . . 8 Q C . 52089 1 92 . 1 . 1 8 8 GLN CA C 13 59.024 0.037 . 1 . . . . . 8 Q CA . 52089 1 93 . 1 . 1 8 8 GLN CB C 13 28.910 0.128 . 1 . . . . . 8 Q CB . 52089 1 94 . 1 . 1 8 8 GLN CG C 13 34.626 0.054 . 1 . . . . . 8 Q CG . 52089 1 95 . 1 . 1 8 8 GLN CD C 13 178.935 0.000 . 1 . . . . . 8 Q CD . 52089 1 96 . 1 . 1 8 8 GLN N N 15 117.661 0.042 . 1 . . . . . 8 Q N . 52089 1 97 . 1 . 1 8 8 GLN NE2 N 15 108.668 0.000 . 1 . . . . . 8 Q NE2 . 52089 1 98 . 1 . 1 9 9 VAL H H 1 8.202 0.010 . 1 . . . . . 9 V H . 52089 1 99 . 1 . 1 9 9 VAL HA H 1 3.432 0.003 . 1 . . . . . 9 V HA . 52089 1 100 . 1 . 1 9 9 VAL HB H 1 1.971 0.005 . 1 . . . . . 9 V HB . 52089 1 101 . 1 . 1 9 9 VAL HG11 H 1 0.810 0.003 . 2 . . . . . 9 V MG1 . 52089 1 102 . 1 . 1 9 9 VAL HG12 H 1 0.810 0.003 . 2 . . . . . 9 V MG1 . 52089 1 103 . 1 . 1 9 9 VAL HG13 H 1 0.810 0.003 . 2 . . . . . 9 V MG1 . 52089 1 104 . 1 . 1 9 9 VAL HG21 H 1 0.667 0.004 . 2 . . . . . 9 V MG2 . 52089 1 105 . 1 . 1 9 9 VAL HG22 H 1 0.667 0.004 . 2 . . . . . 9 V MG2 . 52089 1 106 . 1 . 1 9 9 VAL HG23 H 1 0.667 0.004 . 2 . . . . . 9 V MG2 . 52089 1 107 . 1 . 1 9 9 VAL C C 13 176.722 0.003 . 1 . . . . . 9 V C . 52089 1 108 . 1 . 1 9 9 VAL CA C 13 66.670 0.048 . 1 . . . . . 9 V CA . 52089 1 109 . 1 . 1 9 9 VAL CB C 13 31.003 0.030 . 1 . . . . . 9 V CB . 52089 1 110 . 1 . 1 9 9 VAL CG1 C 13 21.388 0.087 . 2 . . . . . 9 V CG1 . 52089 1 111 . 1 . 1 9 9 VAL CG2 C 13 23.461 0.034 . 2 . . . . . 9 V CG2 . 52089 1 112 . 1 . 1 9 9 VAL N N 15 120.713 0.032 . 1 . . . . . 9 V N . 52089 1 113 . 1 . 1 10 10 GLN H H 1 8.092 0.008 . 1 . . . . . 10 Q H . 52089 1 114 . 1 . 1 10 10 GLN HA H 1 4.263 0.002 . 1 . . . . . 10 Q HA . 52089 1 115 . 1 . 1 10 10 GLN HB2 H 1 2.228 0.003 . 2 . . . . . 10 Q HB2 . 52089 1 116 . 1 . 1 10 10 GLN HB3 H 1 2.135 0.002 . 2 . . . . . 10 Q HB3 . 52089 1 117 . 1 . 1 10 10 GLN HG2 H 1 2.528 0.004 . 2 . . . . . 10 Q HG2 . 52089 1 118 . 1 . 1 10 10 GLN HG3 H 1 2.400 0.004 . 2 . . . . . 10 Q HG3 . 52089 1 119 . 1 . 1 10 10 GLN HE21 H 1 7.441 0.001 . 2 . . . . . 10 Q HE21 . 52089 1 120 . 1 . 1 10 10 GLN HE22 H 1 6.833 0.003 . 2 . . . . . 10 Q HE22 . 52089 1 121 . 1 . 1 10 10 GLN C C 13 179.535 0.008 . 1 . . . . . 10 Q C . 52089 1 122 . 1 . 1 10 10 GLN CA C 13 59.331 0.035 . 1 . . . . . 10 Q CA . 52089 1 123 . 1 . 1 10 10 GLN CB C 13 28.244 0.056 . 1 . . . . . 10 Q CB . 52089 1 124 . 1 . 1 10 10 GLN CG C 13 34.524 0.056 . 1 . . . . . 10 Q CG . 52089 1 125 . 1 . 1 10 10 GLN CD C 13 180.149 0.008 . 1 . . . . . 10 Q CD . 52089 1 126 . 1 . 1 10 10 GLN N N 15 120.890 0.025 . 1 . . . . . 10 Q N . 52089 1 127 . 1 . 1 10 10 GLN NE2 N 15 111.305 0.000 . 1 . . . . . 10 Q NE2 . 52089 1 128 . 1 . 1 11 11 VAL H H 1 7.721 0.006 . 1 . . . . . 11 V H . 52089 1 129 . 1 . 1 11 11 VAL HA H 1 3.615 0.003 . 1 . . . . . 11 V HA . 52089 1 130 . 1 . 1 11 11 VAL HB H 1 2.058 0.004 . 1 . . . . . 11 V HB . 52089 1 131 . 1 . 1 11 11 VAL HG11 H 1 1.090 0.002 . 2 . . . . . 11 V MG1 . 52089 1 132 . 1 . 1 11 11 VAL HG12 H 1 1.090 0.002 . 2 . . . . . 11 V MG1 . 52089 1 133 . 1 . 1 11 11 VAL HG13 H 1 1.090 0.002 . 2 . . . . . 11 V MG1 . 52089 1 134 . 1 . 1 11 11 VAL HG21 H 1 0.929 0.002 . 2 . . . . . 11 V MG2 . 52089 1 135 . 1 . 1 11 11 VAL HG22 H 1 0.929 0.002 . 2 . . . . . 11 V MG2 . 52089 1 136 . 1 . 1 11 11 VAL HG23 H 1 0.929 0.002 . 2 . . . . . 11 V MG2 . 52089 1 137 . 1 . 1 11 11 VAL C C 13 178.135 0.008 . 1 . . . . . 11 V C . 52089 1 138 . 1 . 1 11 11 VAL CA C 13 66.886 0.055 . 1 . . . . . 11 V CA . 52089 1 139 . 1 . 1 11 11 VAL CB C 13 31.974 0.094 . 1 . . . . . 11 V CB . 52089 1 140 . 1 . 1 11 11 VAL CG1 C 13 22.860 0.047 . 2 . . . . . 11 V CG1 . 52089 1 141 . 1 . 1 11 11 VAL CG2 C 13 21.259 0.077 . 2 . . . . . 11 V CG2 . 52089 1 142 . 1 . 1 11 11 VAL N N 15 119.933 0.020 . 1 . . . . . 11 V N . 52089 1 143 . 1 . 1 12 12 LEU H H 1 7.418 0.002 . 1 . . . . . 12 L H . 52089 1 144 . 1 . 1 12 12 LEU HA H 1 4.617 0.003 . 1 . . . . . 12 L HA . 52089 1 145 . 1 . 1 12 12 LEU HB2 H 1 1.883 0.003 . 2 . . . . . 12 L HB2 . 52089 1 146 . 1 . 1 12 12 LEU HB3 H 1 1.590 0.004 . 2 . . . . . 12 L HB3 . 52089 1 147 . 1 . 1 12 12 LEU HG H 1 1.653 0.005 . 1 . . . . . 12 L HG . 52089 1 148 . 1 . 1 12 12 LEU HD11 H 1 0.892 0.003 . 2 . . . . . 12 L MD1 . 52089 1 149 . 1 . 1 12 12 LEU HD12 H 1 0.892 0.003 . 2 . . . . . 12 L MD1 . 52089 1 150 . 1 . 1 12 12 LEU HD13 H 1 0.892 0.003 . 2 . . . . . 12 L MD1 . 52089 1 151 . 1 . 1 12 12 LEU HD21 H 1 0.828 0.003 . 2 . . . . . 12 L MD2 . 52089 1 152 . 1 . 1 12 12 LEU HD22 H 1 0.828 0.003 . 2 . . . . . 12 L MD2 . 52089 1 153 . 1 . 1 12 12 LEU HD23 H 1 0.828 0.003 . 2 . . . . . 12 L MD2 . 52089 1 154 . 1 . 1 12 12 LEU C C 13 178.663 0.004 . 1 . . . . . 12 L C . 52089 1 155 . 1 . 1 12 12 LEU CA C 13 57.407 0.044 . 1 . . . . . 12 L CA . 52089 1 156 . 1 . 1 12 12 LEU CB C 13 41.723 0.046 . 1 . . . . . 12 L CB . 52089 1 157 . 1 . 1 12 12 LEU CG C 13 27.691 0.064 . 1 . . . . . 12 L CG . 52089 1 158 . 1 . 1 12 12 LEU CD1 C 13 23.783 0.104 . 2 . . . . . 12 L CD1 . 52089 1 159 . 1 . 1 12 12 LEU CD2 C 13 27.311 0.044 . 2 . . . . . 12 L CD2 . 52089 1 160 . 1 . 1 12 12 LEU N N 15 121.221 0.009 . 1 . . . . . 12 L N . 52089 1 161 . 1 . 1 13 13 GLN H H 1 8.952 0.006 . 1 . . . . . 13 Q H . 52089 1 162 . 1 . 1 13 13 GLN HA H 1 3.973 0.003 . 1 . . . . . 13 Q HA . 52089 1 163 . 1 . 1 13 13 GLN HB2 H 1 2.465 0.003 . 2 . . . . . 13 Q HB2 . 52089 1 164 . 1 . 1 13 13 GLN HB3 H 1 2.006 0.003 . 2 . . . . . 13 Q HB3 . 52089 1 165 . 1 . 1 13 13 GLN HG2 H 1 2.639 0.004 . 2 . . . . . 13 Q HG2 . 52089 1 166 . 1 . 1 13 13 GLN HG3 H 1 2.505 0.006 . 2 . . . . . 13 Q HG3 . 52089 1 167 . 1 . 1 13 13 GLN HE21 H 1 7.513 0.002 . 2 . . . . . 13 Q HE21 . 52089 1 168 . 1 . 1 13 13 GLN HE22 H 1 6.789 0.003 . 2 . . . . . 13 Q HE22 . 52089 1 169 . 1 . 1 13 13 GLN C C 13 179.339 0.004 . 1 . . . . . 13 Q C . 52089 1 170 . 1 . 1 13 13 GLN CA C 13 59.392 0.058 . 1 . . . . . 13 Q CA . 52089 1 171 . 1 . 1 13 13 GLN CB C 13 27.905 0.053 . 1 . . . . . 13 Q CB . 52089 1 172 . 1 . 1 13 13 GLN CG C 13 34.249 0.052 . 1 . . . . . 13 Q CG . 52089 1 173 . 1 . 1 13 13 GLN CD C 13 179.662 0.014 . 1 . . . . . 13 Q CD . 52089 1 174 . 1 . 1 13 13 GLN N N 15 119.446 0.019 . 1 . . . . . 13 Q N . 52089 1 175 . 1 . 1 13 13 GLN NE2 N 15 110.238 0.016 . 1 . . . . . 13 Q NE2 . 52089 1 176 . 1 . 1 14 14 ARG H H 1 7.697 0.003 . 1 . . . . . 14 R H . 52089 1 177 . 1 . 1 14 14 ARG HA H 1 4.152 0.002 . 1 . . . . . 14 R HA . 52089 1 178 . 1 . 1 14 14 ARG HB2 H 1 2.112 0.003 . 2 . . . . . 14 R HB2 . 52089 1 179 . 1 . 1 14 14 ARG HB3 H 1 2.029 0.003 . 2 . . . . . 14 R HB3 . 52089 1 180 . 1 . 1 14 14 ARG HG2 H 1 1.800 0.002 . 2 . . . . . 14 R HG2 . 52089 1 181 . 1 . 1 14 14 ARG HG3 H 1 1.711 0.003 . 2 . . . . . 14 R HG3 . 52089 1 182 . 1 . 1 14 14 ARG HD2 H 1 3.227 0.002 . 2 . . . . . 14 R QD . 52089 1 183 . 1 . 1 14 14 ARG HD3 H 1 3.227 0.002 . 2 . . . . . 14 R QD . 52089 1 184 . 1 . 1 14 14 ARG C C 13 179.052 0.007 . 1 . . . . . 14 R C . 52089 1 185 . 1 . 1 14 14 ARG CA C 13 59.403 0.045 . 1 . . . . . 14 R CA . 52089 1 186 . 1 . 1 14 14 ARG CB C 13 29.330 0.066 . 1 . . . . . 14 R CB . 52089 1 187 . 1 . 1 14 14 ARG CG C 13 27.344 0.041 . 1 . . . . . 14 R CG . 52089 1 188 . 1 . 1 14 14 ARG CD C 13 43.418 0.016 . 1 . . . . . 14 R CD . 52089 1 189 . 1 . 1 14 14 ARG N N 15 121.230 0.019 . 1 . . . . . 14 R N . 52089 1 190 . 1 . 1 15 15 GLN H H 1 8.418 0.006 . 1 . . . . . 15 Q H . 52089 1 191 . 1 . 1 15 15 GLN HA H 1 4.157 0.004 . 1 . . . . . 15 Q HA . 52089 1 192 . 1 . 1 15 15 GLN HB2 H 1 2.465 0.003 . 2 . . . . . 15 Q HB2 . 52089 1 193 . 1 . 1 15 15 GLN HB3 H 1 1.668 0.004 . 2 . . . . . 15 Q HB3 . 52089 1 194 . 1 . 1 15 15 GLN HG2 H 1 2.574 0.004 . 2 . . . . . 15 Q HG2 . 52089 1 195 . 1 . 1 15 15 GLN HG3 H 1 2.220 0.004 . 2 . . . . . 15 Q HG3 . 52089 1 196 . 1 . 1 15 15 GLN HE21 H 1 7.291 0.004 . 2 . . . . . 15 Q HE21 . 52089 1 197 . 1 . 1 15 15 GLN HE22 H 1 6.621 0.003 . 2 . . . . . 15 Q HE22 . 52089 1 198 . 1 . 1 15 15 GLN C C 13 179.079 0.007 . 1 . . . . . 15 Q C . 52089 1 199 . 1 . 1 15 15 GLN CA C 13 59.613 0.041 . 1 . . . . . 15 Q CA . 52089 1 200 . 1 . 1 15 15 GLN CB C 13 29.800 0.106 . 1 . . . . . 15 Q CB . 52089 1 201 . 1 . 1 15 15 GLN CG C 13 35.381 0.079 . 1 . . . . . 15 Q CG . 52089 1 202 . 1 . 1 15 15 GLN CD C 13 178.779 0.015 . 1 . . . . . 15 Q CD . 52089 1 203 . 1 . 1 15 15 GLN N N 15 119.652 0.022 . 1 . . . . . 15 Q N . 52089 1 204 . 1 . 1 15 15 GLN NE2 N 15 110.727 0.026 . 1 . . . . . 15 Q NE2 . 52089 1 205 . 1 . 1 16 16 ALA H H 1 9.217 0.004 . 1 . . . . . 16 A H . 52089 1 206 . 1 . 1 16 16 ALA HA H 1 3.921 0.003 . 1 . . . . . 16 A HA . 52089 1 207 . 1 . 1 16 16 ALA HB1 H 1 1.372 0.003 . 1 . . . . . 16 A MB . 52089 1 208 . 1 . 1 16 16 ALA HB2 H 1 1.372 0.003 . 1 . . . . . 16 A MB . 52089 1 209 . 1 . 1 16 16 ALA HB3 H 1 1.372 0.003 . 1 . . . . . 16 A MB . 52089 1 210 . 1 . 1 16 16 ALA C C 13 178.318 0.008 . 1 . . . . . 16 A C . 52089 1 211 . 1 . 1 16 16 ALA CA C 13 55.523 0.018 . 1 . . . . . 16 A CA . 52089 1 212 . 1 . 1 16 16 ALA CB C 13 17.504 0.048 . 1 . . . . . 16 A CB . 52089 1 213 . 1 . 1 16 16 ALA N N 15 121.696 0.012 . 1 . . . . . 16 A N . 52089 1 214 . 1 . 1 17 17 SER H H 1 7.969 0.003 . 1 . . . . . 17 S H . 52089 1 215 . 1 . 1 17 17 SER HA H 1 4.281 0.003 . 1 . . . . . 17 S HA . 52089 1 216 . 1 . 1 17 17 SER HB2 H 1 4.070 0.003 . 2 . . . . . 17 S QB . 52089 1 217 . 1 . 1 17 17 SER HB3 H 1 4.070 0.003 . 2 . . . . . 17 S QB . 52089 1 218 . 1 . 1 17 17 SER C C 13 176.871 0.000 . 1 . . . . . 17 S C . 52089 1 219 . 1 . 1 17 17 SER CA C 13 61.962 0.079 . 1 . . . . . 17 S CA . 52089 1 220 . 1 . 1 17 17 SER CB C 13 62.691 0.093 . 1 . . . . . 17 S CB . 52089 1 221 . 1 . 1 17 17 SER N N 15 113.004 0.012 . 1 . . . . . 17 S N . 52089 1 222 . 1 . 1 18 18 ASP H H 1 8.169 0.004 . 1 . . . . . 18 D H . 52089 1 223 . 1 . 1 18 18 ASP HA H 1 4.422 0.003 . 1 . . . . . 18 D HA . 52089 1 224 . 1 . 1 18 18 ASP HB2 H 1 2.956 0.002 . 2 . . . . . 18 D HB2 . 52089 1 225 . 1 . 1 18 18 ASP HB3 H 1 2.665 0.004 . 2 . . . . . 18 D HB3 . 52089 1 226 . 1 . 1 18 18 ASP C C 13 180.571 0.003 . 1 . . . . . 18 D C . 52089 1 227 . 1 . 1 18 18 ASP CA C 13 57.707 0.084 . 1 . . . . . 18 D CA . 52089 1 228 . 1 . 1 18 18 ASP CB C 13 40.113 0.037 . 1 . . . . . 18 D CB . 52089 1 229 . 1 . 1 18 18 ASP N N 15 121.675 0.016 . 1 . . . . . 18 D N . 52089 1 230 . 1 . 1 19 19 ILE H H 1 8.634 0.001 . 1 . . . . . 19 I H . 52089 1 231 . 1 . 1 19 19 ILE HA H 1 3.594 0.005 . 1 . . . . . 19 I HA . 52089 1 232 . 1 . 1 19 19 ILE HB H 1 2.075 0.004 . 1 . . . . . 19 I HB . 52089 1 233 . 1 . 1 19 19 ILE HG12 H 1 1.909 0.005 . 2 . . . . . 19 I HG12 . 52089 1 234 . 1 . 1 19 19 ILE HG13 H 1 0.986 0.004 . 2 . . . . . 19 I HG13 . 52089 1 235 . 1 . 1 19 19 ILE HG21 H 1 0.953 0.003 . 1 . . . . . 19 I HG2# . 52089 1 236 . 1 . 1 19 19 ILE HG22 H 1 0.953 0.003 . 1 . . . . . 19 I HG2# . 52089 1 237 . 1 . 1 19 19 ILE HG23 H 1 0.953 0.003 . 1 . . . . . 19 I HG2# . 52089 1 238 . 1 . 1 19 19 ILE HD11 H 1 0.690 0.004 . 1 . . . . . 19 I HD1# . 52089 1 239 . 1 . 1 19 19 ILE HD12 H 1 0.690 0.004 . 1 . . . . . 19 I HD1# . 52089 1 240 . 1 . 1 19 19 ILE HD13 H 1 0.690 0.004 . 1 . . . . . 19 I HD1# . 52089 1 241 . 1 . 1 19 19 ILE C C 13 179.078 0.006 . 1 . . . . . 19 I C . 52089 1 242 . 1 . 1 19 19 ILE CA C 13 66.435 0.051 . 1 . . . . . 19 I CA . 52089 1 243 . 1 . 1 19 19 ILE CB C 13 38.203 0.084 . 1 . . . . . 19 I CB . 52089 1 244 . 1 . 1 19 19 ILE CG1 C 13 30.292 0.073 . 1 . . . . . 19 I CG1 . 52089 1 245 . 1 . 1 19 19 ILE CG2 C 13 17.095 0.052 . 1 . . . . . 19 I CG2 . 52089 1 246 . 1 . 1 19 19 ILE CD1 C 13 14.178 0.051 . 1 . . . . . 19 I CD1 . 52089 1 247 . 1 . 1 19 19 ILE N N 15 124.710 0.019 . 1 . . . . . 19 I N . 52089 1 248 . 1 . 1 20 20 ASN H H 1 9.047 0.002 . 1 . . . . . 20 N H . 52089 1 249 . 1 . 1 20 20 ASN HA H 1 4.650 0.003 . 1 . . . . . 20 N HA . 52089 1 250 . 1 . 1 20 20 ASN HB2 H 1 3.185 0.006 . 2 . . . . . 20 N HB2 . 52089 1 251 . 1 . 1 20 20 ASN HB3 H 1 3.091 0.005 . 2 . . . . . 20 N HB3 . 52089 1 252 . 1 . 1 20 20 ASN HD21 H 1 7.891 0.002 . 2 . . . . . 20 N HD21 . 52089 1 253 . 1 . 1 20 20 ASN HD22 H 1 7.591 0.002 . 2 . . . . . 20 N HD22 . 52089 1 254 . 1 . 1 20 20 ASN C C 13 176.498 0.004 . 1 . . . . . 20 N C . 52089 1 255 . 1 . 1 20 20 ASN CA C 13 55.394 0.047 . 1 . . . . . 20 N CA . 52089 1 256 . 1 . 1 20 20 ASN CB C 13 37.689 0.047 . 1 . . . . . 20 N CB . 52089 1 257 . 1 . 1 20 20 ASN CG C 13 177.057 0.009 . 1 . . . . . 20 N CG . 52089 1 258 . 1 . 1 20 20 ASN N N 15 120.328 0.028 . 1 . . . . . 20 N N . 52089 1 259 . 1 . 1 20 20 ASN ND2 N 15 111.221 0.037 . 1 . . . . . 20 N ND2 . 52089 1 260 . 1 . 1 21 21 ASN H H 1 7.475 0.002 . 1 . . . . . 21 N H . 52089 1 261 . 1 . 1 21 21 ASN HA H 1 4.837 0.002 . 1 . . . . . 21 N HA . 52089 1 262 . 1 . 1 21 21 ASN HB2 H 1 3.077 0.002 . 2 . . . . . 21 N HB2 . 52089 1 263 . 1 . 1 21 21 ASN HB3 H 1 2.749 0.003 . 2 . . . . . 21 N HB3 . 52089 1 264 . 1 . 1 21 21 ASN HD21 H 1 7.633 0.001 . 2 . . . . . 21 N HD21 . 52089 1 265 . 1 . 1 21 21 ASN HD22 H 1 6.925 0.003 . 2 . . . . . 21 N HD22 . 52089 1 266 . 1 . 1 21 21 ASN C C 13 174.548 0.002 . 1 . . . . . 21 N C . 52089 1 267 . 1 . 1 21 21 ASN CA C 13 53.295 0.040 . 1 . . . . . 21 N CA . 52089 1 268 . 1 . 1 21 21 ASN CB C 13 39.740 0.036 . 1 . . . . . 21 N CB . 52089 1 269 . 1 . 1 21 21 ASN CG C 13 177.636 0.010 . 1 . . . . . 21 N CG . 52089 1 270 . 1 . 1 21 21 ASN N N 15 115.207 0.008 . 1 . . . . . 21 N N . 52089 1 271 . 1 . 1 21 21 ASN ND2 N 15 114.051 0.010 . 1 . . . . . 21 N ND2 . 52089 1 272 . 1 . 1 22 22 THR H H 1 7.988 0.002 . 1 . . . . . 22 T H . 52089 1 273 . 1 . 1 22 22 THR HA H 1 4.358 0.003 . 1 . . . . . 22 T HA . 52089 1 274 . 1 . 1 22 22 THR HB H 1 4.279 0.004 . 1 . . . . . 22 T HB . 52089 1 275 . 1 . 1 22 22 THR HG21 H 1 1.242 0.002 . 1 . . . . . 22 T HG2# . 52089 1 276 . 1 . 1 22 22 THR HG22 H 1 1.242 0.002 . 1 . . . . . 22 T HG2# . 52089 1 277 . 1 . 1 22 22 THR HG23 H 1 1.242 0.002 . 1 . . . . . 22 T HG2# . 52089 1 278 . 1 . 1 22 22 THR C C 13 173.728 0.006 . 1 . . . . . 22 T C . 52089 1 279 . 1 . 1 22 22 THR CA C 13 62.695 0.073 . 1 . . . . . 22 T CA . 52089 1 280 . 1 . 1 22 22 THR CB C 13 70.063 0.039 . 1 . . . . . 22 T CB . 52089 1 281 . 1 . 1 22 22 THR CG2 C 13 21.053 0.057 . 1 . . . . . 22 T CG2 . 52089 1 282 . 1 . 1 22 22 THR N N 15 118.641 0.012 . 1 . . . . . 22 T N . 52089 1 283 . 1 . 1 23 23 LYS H H 1 8.967 0.007 . 1 . . . . . 23 K H . 52089 1 284 . 1 . 1 23 23 LYS HA H 1 4.326 0.004 . 1 . . . . . 23 K HA . 52089 1 285 . 1 . 1 23 23 LYS HB2 H 1 1.812 0.008 . 2 . . . . . 23 K HB2 . 52089 1 286 . 1 . 1 23 23 LYS HB3 H 1 1.758 0.007 . 2 . . . . . 23 K HB3 . 52089 1 287 . 1 . 1 23 23 LYS HG2 H 1 1.505 0.002 . 2 . . . . . 23 K QG . 52089 1 288 . 1 . 1 23 23 LYS HG3 H 1 1.505 0.002 . 2 . . . . . 23 K QG . 52089 1 289 . 1 . 1 23 23 LYS HD2 H 1 1.669 0.003 . 2 . . . . . 23 K QD . 52089 1 290 . 1 . 1 23 23 LYS HD3 H 1 1.669 0.003 . 2 . . . . . 23 K QD . 52089 1 291 . 1 . 1 23 23 LYS HE2 H 1 2.984 0.004 . 2 . . . . . 23 K QE . 52089 1 292 . 1 . 1 23 23 LYS HE3 H 1 2.984 0.004 . 2 . . . . . 23 K QE . 52089 1 293 . 1 . 1 23 23 LYS C C 13 176.647 0.018 . 1 . . . . . 23 K C . 52089 1 294 . 1 . 1 23 23 LYS CA C 13 56.100 0.038 . 1 . . . . . 23 K CA . 52089 1 295 . 1 . 1 23 23 LYS CB C 13 32.662 0.093 . 1 . . . . . 23 K CB . 52089 1 296 . 1 . 1 23 23 LYS CG C 13 24.899 0.043 . 1 . . . . . 23 K CG . 52089 1 297 . 1 . 1 23 23 LYS CD C 13 29.073 0.088 . 1 . . . . . 23 K CD . 52089 1 298 . 1 . 1 23 23 LYS CE C 13 42.213 0.015 . 1 . . . . . 23 K CE . 52089 1 299 . 1 . 1 23 23 LYS N N 15 129.849 0.012 . 1 . . . . . 23 K N . 52089 1 300 . 1 . 1 24 24 SER H H 1 8.822 0.005 . 1 . . . . . 24 S H . 52089 1 301 . 1 . 1 24 24 SER HA H 1 4.372 0.004 . 1 . . . . . 24 S HA . 52089 1 302 . 1 . 1 24 24 SER HB2 H 1 3.843 0.005 . 2 . . . . . 24 S HB2 . 52089 1 303 . 1 . 1 24 24 SER HB3 H 1 3.780 0.002 . 2 . . . . . 24 S HB3 . 52089 1 304 . 1 . 1 24 24 SER C C 13 174.996 0.003 . 1 . . . . . 24 S C . 52089 1 305 . 1 . 1 24 24 SER CA C 13 58.909 0.056 . 1 . . . . . 24 S CA . 52089 1 306 . 1 . 1 24 24 SER CB C 13 64.349 0.038 . 1 . . . . . 24 S CB . 52089 1 307 . 1 . 1 24 24 SER N N 15 118.835 0.026 . 1 . . . . . 24 S N . 52089 1 308 . 1 . 1 25 25 LEU H H 1 8.766 0.002 . 1 . . . . . 25 L H . 52089 1 309 . 1 . 1 25 25 LEU HA H 1 4.498 0.004 . 1 . . . . . 25 L HA . 52089 1 310 . 1 . 1 25 25 LEU HB2 H 1 1.593 0.005 . 2 . . . . . 25 L HB2 . 52089 1 311 . 1 . 1 25 25 LEU HB3 H 1 1.529 0.010 . 2 . . . . . 25 L HB3 . 52089 1 312 . 1 . 1 25 25 LEU HG H 1 1.457 0.005 . 1 . . . . . 25 L HG . 52089 1 313 . 1 . 1 25 25 LEU HD11 H 1 0.933 0.002 . 2 . . . . . 25 L MD1 . 52089 1 314 . 1 . 1 25 25 LEU HD12 H 1 0.933 0.002 . 2 . . . . . 25 L MD1 . 52089 1 315 . 1 . 1 25 25 LEU HD13 H 1 0.933 0.002 . 2 . . . . . 25 L MD1 . 52089 1 316 . 1 . 1 25 25 LEU HD21 H 1 0.875 0.005 . 2 . . . . . 25 L MD2 . 52089 1 317 . 1 . 1 25 25 LEU HD22 H 1 0.875 0.005 . 2 . . . . . 25 L MD2 . 52089 1 318 . 1 . 1 25 25 LEU HD23 H 1 0.875 0.005 . 2 . . . . . 25 L MD2 . 52089 1 319 . 1 . 1 25 25 LEU C C 13 175.711 0.000 . 1 . . . . . 25 L C . 52089 1 320 . 1 . 1 25 25 LEU CA C 13 53.971 0.086 . 1 . . . . . 25 L CA . 52089 1 321 . 1 . 1 25 25 LEU CB C 13 40.270 0.089 . 1 . . . . . 25 L CB . 52089 1 322 . 1 . 1 25 25 LEU CG C 13 27.342 0.011 . 1 . . . . . 25 L CG . 52089 1 323 . 1 . 1 25 25 LEU CD1 C 13 22.114 0.055 . 2 . . . . . 25 L CD1 . 52089 1 324 . 1 . 1 25 25 LEU CD2 C 13 25.949 0.027 . 2 . . . . . 25 L CD2 . 52089 1 325 . 1 . 1 25 25 LEU N N 15 122.584 0.016 . 1 . . . . . 25 L N . 52089 1 326 . 1 . 1 26 26 PRO HA H 1 4.305 0.003 . 1 . . . . . 26 P HA . 52089 1 327 . 1 . 1 26 26 PRO HB2 H 1 2.314 0.003 . 2 . . . . . 26 P HB2 . 52089 1 328 . 1 . 1 26 26 PRO HB3 H 1 1.831 0.004 . 2 . . . . . 26 P HB3 . 52089 1 329 . 1 . 1 26 26 PRO HG2 H 1 2.141 0.002 . 2 . . . . . 26 P HG2 . 52089 1 330 . 1 . 1 26 26 PRO HG3 H 1 1.995 0.002 . 2 . . . . . 26 P HG3 . 52089 1 331 . 1 . 1 26 26 PRO HD2 H 1 3.828 0.006 . 2 . . . . . 26 P HD2 . 52089 1 332 . 1 . 1 26 26 PRO HD3 H 1 3.599 0.004 . 2 . . . . . 26 P HD3 . 52089 1 333 . 1 . 1 26 26 PRO CA C 13 64.970 0.062 . 1 . . . . . 26 P CA . 52089 1 334 . 1 . 1 26 26 PRO CB C 13 31.210 0.092 . 1 . . . . . 26 P CB . 52089 1 335 . 1 . 1 26 26 PRO CG C 13 28.041 0.053 . 1 . . . . . 26 P CG . 52089 1 336 . 1 . 1 26 26 PRO CD C 13 50.300 0.063 . 1 . . . . . 26 P CD . 52089 1 337 . 1 . 1 27 27 GLY HA2 H 1 4.275 0.007 . 2 . . . . . 27 G HA2 . 52089 1 338 . 1 . 1 27 27 GLY HA3 H 1 3.792 0.006 . 2 . . . . . 27 G HA3 . 52089 1 339 . 1 . 1 27 27 GLY C C 13 175.951 0.001 . 1 . . . . . 27 G C . 52089 1 340 . 1 . 1 27 27 GLY CA C 13 45.454 0.053 . 1 . . . . . 27 G CA . 52089 1 341 . 1 . 1 28 28 GLY H H 1 8.441 0.002 . 1 . . . . . 28 G H . 52089 1 342 . 1 . 1 28 28 GLY HA2 H 1 4.438 0.003 . 2 . . . . . 28 G HA2 . 52089 1 343 . 1 . 1 28 28 GLY HA3 H 1 3.746 0.003 . 2 . . . . . 28 G HA3 . 52089 1 344 . 1 . 1 28 28 GLY C C 13 174.703 0.005 . 1 . . . . . 28 G C . 52089 1 345 . 1 . 1 28 28 GLY CA C 13 45.756 0.038 . 1 . . . . . 28 G CA . 52089 1 346 . 1 . 1 28 28 GLY N N 15 107.035 0.011 . 1 . . . . . 28 G N . 52089 1 347 . 1 . 1 29 29 LYS H H 1 7.971 0.002 . 1 . . . . . 29 K H . 52089 1 348 . 1 . 1 29 29 LYS HA H 1 4.410 0.004 . 1 . . . . . 29 K HA . 52089 1 349 . 1 . 1 29 29 LYS HB2 H 1 1.920 0.004 . 2 . . . . . 29 K HB2 . 52089 1 350 . 1 . 1 29 29 LYS HB3 H 1 1.738 0.006 . 2 . . . . . 29 K HB3 . 52089 1 351 . 1 . 1 29 29 LYS HG2 H 1 1.427 0.005 . 2 . . . . . 29 K HG2 . 52089 1 352 . 1 . 1 29 29 LYS HG3 H 1 1.240 0.005 . 2 . . . . . 29 K HG3 . 52089 1 353 . 1 . 1 29 29 LYS HD2 H 1 1.615 0.004 . 2 . . . . . 29 K QD . 52089 1 354 . 1 . 1 29 29 LYS HD3 H 1 1.615 0.004 . 2 . . . . . 29 K QD . 52089 1 355 . 1 . 1 29 29 LYS HE2 H 1 2.911 0.006 . 2 . . . . . 29 K QE . 52089 1 356 . 1 . 1 29 29 LYS HE3 H 1 2.911 0.006 . 2 . . . . . 29 K QE . 52089 1 357 . 1 . 1 29 29 LYS C C 13 176.163 0.004 . 1 . . . . . 29 K C . 52089 1 358 . 1 . 1 29 29 LYS CA C 13 57.040 0.042 . 1 . . . . . 29 K CA . 52089 1 359 . 1 . 1 29 29 LYS CB C 13 33.446 0.071 . 1 . . . . . 29 K CB . 52089 1 360 . 1 . 1 29 29 LYS CG C 13 26.029 0.062 . 1 . . . . . 29 K CG . 52089 1 361 . 1 . 1 29 29 LYS CD C 13 29.527 0.126 . 1 . . . . . 29 K CD . 52089 1 362 . 1 . 1 29 29 LYS CE C 13 41.972 0.000 . 1 . . . . . 29 K CE . 52089 1 363 . 1 . 1 29 29 LYS N N 15 120.826 0.013 . 1 . . . . . 29 K N . 52089 1 364 . 1 . 1 30 30 LEU H H 1 8.143 0.002 . 1 . . . . . 30 L H . 52089 1 365 . 1 . 1 30 30 LEU HA H 1 4.408 0.005 . 1 . . . . . 30 L HA . 52089 1 366 . 1 . 1 30 30 LEU HB2 H 1 1.590 0.003 . 2 . . . . . 30 L HB2 . 52089 1 367 . 1 . 1 30 30 LEU HB3 H 1 1.384 0.003 . 2 . . . . . 30 L HB3 . 52089 1 368 . 1 . 1 30 30 LEU HG H 1 1.619 0.005 . 1 . . . . . 30 L HG . 52089 1 369 . 1 . 1 30 30 LEU HD11 H 1 0.844 0.003 . 2 . . . . . 30 L MD1 . 52089 1 370 . 1 . 1 30 30 LEU HD12 H 1 0.844 0.003 . 2 . . . . . 30 L MD1 . 52089 1 371 . 1 . 1 30 30 LEU HD13 H 1 0.844 0.003 . 2 . . . . . 30 L MD1 . 52089 1 372 . 1 . 1 30 30 LEU HD21 H 1 0.686 0.002 . 2 . . . . . 30 L MD2 . 52089 1 373 . 1 . 1 30 30 LEU HD22 H 1 0.686 0.002 . 2 . . . . . 30 L MD2 . 52089 1 374 . 1 . 1 30 30 LEU HD23 H 1 0.686 0.002 . 2 . . . . . 30 L MD2 . 52089 1 375 . 1 . 1 30 30 LEU C C 13 175.798 0.000 . 1 . . . . . 30 L C . 52089 1 376 . 1 . 1 30 30 LEU CA C 13 53.481 0.045 . 1 . . . . . 30 L CA . 52089 1 377 . 1 . 1 30 30 LEU CB C 13 40.491 0.042 . 1 . . . . . 30 L CB . 52089 1 378 . 1 . 1 30 30 LEU CG C 13 27.432 0.094 . 1 . . . . . 30 L CG . 52089 1 379 . 1 . 1 30 30 LEU CD1 C 13 22.686 0.059 . 2 . . . . . 30 L CD1 . 52089 1 380 . 1 . 1 30 30 LEU CD2 C 13 25.765 0.069 . 2 . . . . . 30 L CD2 . 52089 1 381 . 1 . 1 30 30 LEU N N 15 119.910 0.024 . 1 . . . . . 30 L N . 52089 1 382 . 1 . 1 31 31 PRO HA H 1 4.142 0.003 . 1 . . . . . 31 P HA . 52089 1 383 . 1 . 1 31 31 PRO HB2 H 1 2.305 0.003 . 2 . . . . . 31 P HB2 . 52089 1 384 . 1 . 1 31 31 PRO HB3 H 1 1.988 0.004 . 2 . . . . . 31 P HB3 . 52089 1 385 . 1 . 1 31 31 PRO HG2 H 1 2.137 0.002 . 2 . . . . . 31 P HG2 . 52089 1 386 . 1 . 1 31 31 PRO HG3 H 1 2.045 0.004 . 2 . . . . . 31 P HG3 . 52089 1 387 . 1 . 1 31 31 PRO HD2 H 1 3.846 0.004 . 2 . . . . . 31 P HD2 . 52089 1 388 . 1 . 1 31 31 PRO HD3 H 1 3.700 0.003 . 2 . . . . . 31 P HD3 . 52089 1 389 . 1 . 1 31 31 PRO C C 13 176.375 0.001 . 1 . . . . . 31 P C . 52089 1 390 . 1 . 1 31 31 PRO CA C 13 64.881 0.037 . 1 . . . . . 31 P CA . 52089 1 391 . 1 . 1 31 31 PRO CB C 13 31.641 0.075 . 1 . . . . . 31 P CB . 52089 1 392 . 1 . 1 31 31 PRO CG C 13 27.881 0.079 . 1 . . . . . 31 P CG . 52089 1 393 . 1 . 1 31 31 PRO CD C 13 50.284 0.060 . 1 . . . . . 31 P CD . 52089 1 394 . 1 . 1 32 32 LYS H H 1 6.845 0.002 . 1 . . . . . 32 K H . 52089 1 395 . 1 . 1 32 32 LYS HA H 1 4.681 0.003 . 1 . . . . . 32 K HA . 52089 1 396 . 1 . 1 32 32 LYS HB2 H 1 1.709 0.002 . 2 . . . . . 32 K HB2 . 52089 1 397 . 1 . 1 32 32 LYS HB3 H 1 1.614 0.005 . 2 . . . . . 32 K HB3 . 52089 1 398 . 1 . 1 32 32 LYS HG2 H 1 1.389 0.006 . 2 . . . . . 32 K QG . 52089 1 399 . 1 . 1 32 32 LYS HG3 H 1 1.389 0.006 . 2 . . . . . 32 K QG . 52089 1 400 . 1 . 1 32 32 LYS HE2 H 1 2.960 0.005 . 2 . . . . . 32 K QE . 52089 1 401 . 1 . 1 32 32 LYS HE3 H 1 2.960 0.005 . 2 . . . . . 32 K QE . 52089 1 402 . 1 . 1 32 32 LYS C C 13 172.607 0.000 . 1 . . . . . 32 K C . 52089 1 403 . 1 . 1 32 32 LYS CA C 13 53.104 0.047 . 1 . . . . . 32 K CA . 52089 1 404 . 1 . 1 32 32 LYS CB C 13 35.116 0.051 . 1 . . . . . 32 K CB . 52089 1 405 . 1 . 1 32 32 LYS CG C 13 24.474 0.042 . 1 . . . . . 32 K CG . 52089 1 406 . 1 . 1 32 32 LYS CE C 13 42.182 0.015 . 1 . . . . . 32 K CE . 52089 1 407 . 1 . 1 32 32 LYS N N 15 113.908 0.016 . 1 . . . . . 32 K N . 52089 1 408 . 1 . 1 33 33 PRO HA H 1 4.609 0.003 . 1 . . . . . 33 P HA . 52089 1 409 . 1 . 1 33 33 PRO HB2 H 1 2.216 0.003 . 2 . . . . . 33 P HB2 . 52089 1 410 . 1 . 1 33 33 PRO HB3 H 1 1.554 0.004 . 2 . . . . . 33 P HB3 . 52089 1 411 . 1 . 1 33 33 PRO HG2 H 1 2.035 0.002 . 2 . . . . . 33 P HG2 . 52089 1 412 . 1 . 1 33 33 PRO HG3 H 1 1.933 0.004 . 2 . . . . . 33 P HG3 . 52089 1 413 . 1 . 1 33 33 PRO HD2 H 1 3.677 0.004 . 2 . . . . . 33 P HD2 . 52089 1 414 . 1 . 1 33 33 PRO HD3 H 1 3.578 0.003 . 2 . . . . . 33 P HD3 . 52089 1 415 . 1 . 1 33 33 PRO C C 13 176.869 0.007 . 1 . . . . . 33 P C . 52089 1 416 . 1 . 1 33 33 PRO CA C 13 62.722 0.046 . 1 . . . . . 33 P CA . 52089 1 417 . 1 . 1 33 33 PRO CB C 13 32.203 0.042 . 1 . . . . . 33 P CB . 52089 1 418 . 1 . 1 33 33 PRO CG C 13 27.404 0.067 . 1 . . . . . 33 P CG . 52089 1 419 . 1 . 1 33 33 PRO CD C 13 50.746 0.052 . 1 . . . . . 33 P CD . 52089 1 420 . 1 . 1 34 34 VAL H H 1 8.403 0.002 . 1 . . . . . 34 V H . 52089 1 421 . 1 . 1 34 34 VAL HA H 1 4.187 0.003 . 1 . . . . . 34 V HA . 52089 1 422 . 1 . 1 34 34 VAL HB H 1 1.680 0.004 . 1 . . . . . 34 V HB . 52089 1 423 . 1 . 1 34 34 VAL HG11 H 1 0.910 0.002 . 2 . . . . . 34 V MG1 . 52089 1 424 . 1 . 1 34 34 VAL HG12 H 1 0.910 0.002 . 2 . . . . . 34 V MG1 . 52089 1 425 . 1 . 1 34 34 VAL HG13 H 1 0.910 0.002 . 2 . . . . . 34 V MG1 . 52089 1 426 . 1 . 1 34 34 VAL HG21 H 1 0.805 0.002 . 2 . . . . . 34 V MG2 . 52089 1 427 . 1 . 1 34 34 VAL HG22 H 1 0.805 0.002 . 2 . . . . . 34 V MG2 . 52089 1 428 . 1 . 1 34 34 VAL HG23 H 1 0.805 0.002 . 2 . . . . . 34 V MG2 . 52089 1 429 . 1 . 1 34 34 VAL C C 13 174.923 0.002 . 1 . . . . . 34 V C . 52089 1 430 . 1 . 1 34 34 VAL CA C 13 61.410 0.048 . 1 . . . . . 34 V CA . 52089 1 431 . 1 . 1 34 34 VAL CB C 13 35.237 0.053 . 1 . . . . . 34 V CB . 52089 1 432 . 1 . 1 34 34 VAL CG1 C 13 21.343 0.075 . 2 . . . . . 34 V CG1 . 52089 1 433 . 1 . 1 34 34 VAL CG2 C 13 21.186 0.034 . 2 . . . . . 34 V CG2 . 52089 1 434 . 1 . 1 34 34 VAL N N 15 123.934 0.025 . 1 . . . . . 34 V N . 52089 1 435 . 1 . 1 35 35 THR H H 1 8.749 0.004 . 1 . . . . . 35 T H . 52089 1 436 . 1 . 1 35 35 THR HA H 1 4.761 0.006 . 1 . . . . . 35 T HA . 52089 1 437 . 1 . 1 35 35 THR HB H 1 3.860 0.002 . 1 . . . . . 35 T HB . 52089 1 438 . 1 . 1 35 35 THR HG21 H 1 1.022 0.003 . 1 . . . . . 35 T HG2# . 52089 1 439 . 1 . 1 35 35 THR HG22 H 1 1.022 0.003 . 1 . . . . . 35 T HG2# . 52089 1 440 . 1 . 1 35 35 THR HG23 H 1 1.022 0.003 . 1 . . . . . 35 T HG2# . 52089 1 441 . 1 . 1 35 35 THR C C 13 173.794 0.005 . 1 . . . . . 35 T C . 52089 1 442 . 1 . 1 35 35 THR CA C 13 62.354 0.117 . 1 . . . . . 35 T CA . 52089 1 443 . 1 . 1 35 35 THR CB C 13 69.475 0.108 . 1 . . . . . 35 T CB . 52089 1 444 . 1 . 1 35 35 THR CG2 C 13 21.838 0.026 . 1 . . . . . 35 T CG2 . 52089 1 445 . 1 . 1 35 35 THR N N 15 123.811 0.025 . 1 . . . . . 35 T N . 52089 1 446 . 1 . 1 36 36 VAL H H 1 9.242 0.003 . 1 . . . . . 36 V H . 52089 1 447 . 1 . 1 36 36 VAL HA H 1 4.434 0.004 . 1 . . . . . 36 V HA . 52089 1 448 . 1 . 1 36 36 VAL HB H 1 1.970 0.005 . 1 . . . . . 36 V HB . 52089 1 449 . 1 . 1 36 36 VAL HG11 H 1 0.838 0.003 . 2 . . . . . 36 V MG1 . 52089 1 450 . 1 . 1 36 36 VAL HG12 H 1 0.838 0.003 . 2 . . . . . 36 V MG1 . 52089 1 451 . 1 . 1 36 36 VAL HG13 H 1 0.838 0.003 . 2 . . . . . 36 V MG1 . 52089 1 452 . 1 . 1 36 36 VAL HG21 H 1 0.747 0.002 . 2 . . . . . 36 V MG2 . 52089 1 453 . 1 . 1 36 36 VAL HG22 H 1 0.747 0.002 . 2 . . . . . 36 V MG2 . 52089 1 454 . 1 . 1 36 36 VAL HG23 H 1 0.747 0.002 . 2 . . . . . 36 V MG2 . 52089 1 455 . 1 . 1 36 36 VAL C C 13 174.178 0.006 . 1 . . . . . 36 V C . 52089 1 456 . 1 . 1 36 36 VAL CA C 13 60.525 0.042 . 1 . . . . . 36 V CA . 52089 1 457 . 1 . 1 36 36 VAL CB C 13 34.386 0.092 . 1 . . . . . 36 V CB . 52089 1 458 . 1 . 1 36 36 VAL CG1 C 13 21.416 0.104 . 2 . . . . . 36 V CG1 . 52089 1 459 . 1 . 1 36 36 VAL CG2 C 13 20.596 0.084 . 2 . . . . . 36 V CG2 . 52089 1 460 . 1 . 1 36 36 VAL N N 15 128.761 0.027 . 1 . . . . . 36 V N . 52089 1 461 . 1 . 1 37 37 LYS H H 1 8.773 0.003 . 1 . . . . . 37 K H . 52089 1 462 . 1 . 1 37 37 LYS HA H 1 5.100 0.004 . 1 . . . . . 37 K HA . 52089 1 463 . 1 . 1 37 37 LYS HB2 H 1 1.726 0.004 . 2 . . . . . 37 K HB2 . 52089 1 464 . 1 . 1 37 37 LYS HB3 H 1 1.556 0.004 . 2 . . . . . 37 K HB3 . 52089 1 465 . 1 . 1 37 37 LYS HG2 H 1 1.298 0.005 . 2 . . . . . 37 K HG2 . 52089 1 466 . 1 . 1 37 37 LYS HG3 H 1 1.218 0.004 . 2 . . . . . 37 K HG3 . 52089 1 467 . 1 . 1 37 37 LYS HD2 H 1 1.569 0.001 . 2 . . . . . 37 K QD . 52089 1 468 . 1 . 1 37 37 LYS HD3 H 1 1.569 0.001 . 2 . . . . . 37 K QD . 52089 1 469 . 1 . 1 37 37 LYS HE2 H 1 2.813 0.003 . 2 . . . . . 37 K QE . 52089 1 470 . 1 . 1 37 37 LYS HE3 H 1 2.813 0.003 . 2 . . . . . 37 K QE . 52089 1 471 . 1 . 1 37 37 LYS C C 13 175.164 0.003 . 1 . . . . . 37 K C . 52089 1 472 . 1 . 1 37 37 LYS CA C 13 55.074 0.057 . 1 . . . . . 37 K CA . 52089 1 473 . 1 . 1 37 37 LYS CB C 13 34.266 0.038 . 1 . . . . . 37 K CB . 52089 1 474 . 1 . 1 37 37 LYS CG C 13 25.050 0.090 . 1 . . . . . 37 K CG . 52089 1 475 . 1 . 1 37 37 LYS CD C 13 29.285 0.025 . 1 . . . . . 37 K CD . 52089 1 476 . 1 . 1 37 37 LYS CE C 13 41.959 0.030 . 1 . . . . . 37 K CE . 52089 1 477 . 1 . 1 37 37 LYS N N 15 127.101 0.016 . 1 . . . . . 37 K N . 52089 1 478 . 1 . 1 38 38 LEU H H 1 8.441 0.004 . 1 . . . . . 38 L H . 52089 1 479 . 1 . 1 38 38 LEU HA H 1 4.845 0.005 . 1 . . . . . 38 L HA . 52089 1 480 . 1 . 1 38 38 LEU HB2 H 1 1.597 0.003 . 2 . . . . . 38 L HB2 . 52089 1 481 . 1 . 1 38 38 LEU HB3 H 1 1.490 0.004 . 2 . . . . . 38 L HB3 . 52089 1 482 . 1 . 1 38 38 LEU HG H 1 1.522 0.006 . 1 . . . . . 38 L HG . 52089 1 483 . 1 . 1 38 38 LEU HD11 H 1 0.830 0.003 . 2 . . . . . 38 L MD1 . 52089 1 484 . 1 . 1 38 38 LEU HD12 H 1 0.830 0.003 . 2 . . . . . 38 L MD1 . 52089 1 485 . 1 . 1 38 38 LEU HD13 H 1 0.830 0.003 . 2 . . . . . 38 L MD1 . 52089 1 486 . 1 . 1 38 38 LEU HD21 H 1 0.653 0.003 . 2 . . . . . 38 L MD2 . 52089 1 487 . 1 . 1 38 38 LEU HD22 H 1 0.653 0.003 . 2 . . . . . 38 L MD2 . 52089 1 488 . 1 . 1 38 38 LEU HD23 H 1 0.653 0.003 . 2 . . . . . 38 L MD2 . 52089 1 489 . 1 . 1 38 38 LEU C C 13 176.349 0.013 . 1 . . . . . 38 L C . 52089 1 490 . 1 . 1 38 38 LEU CA C 13 53.372 0.072 . 1 . . . . . 38 L CA . 52089 1 491 . 1 . 1 38 38 LEU CB C 13 47.170 0.060 . 1 . . . . . 38 L CB . 52089 1 492 . 1 . 1 38 38 LEU CG C 13 26.930 0.095 . 1 . . . . . 38 L CG . 52089 1 493 . 1 . 1 38 38 LEU CD1 C 13 23.584 0.202 . 2 . . . . . 38 L CD1 . 52089 1 494 . 1 . 1 38 38 LEU CD2 C 13 26.129 0.048 . 2 . . . . . 38 L CD2 . 52089 1 495 . 1 . 1 38 38 LEU N N 15 123.460 0.014 . 1 . . . . . 38 L N . 52089 1 496 . 1 . 1 39 39 THR H H 1 8.478 0.004 . 1 . . . . . 39 T H . 52089 1 497 . 1 . 1 39 39 THR HA H 1 4.679 0.005 . 1 . . . . . 39 T HA . 52089 1 498 . 1 . 1 39 39 THR HB H 1 3.979 0.003 . 1 . . . . . 39 T HB . 52089 1 499 . 1 . 1 39 39 THR HG21 H 1 1.102 0.002 . 1 . . . . . 39 T HG2# . 52089 1 500 . 1 . 1 39 39 THR HG22 H 1 1.102 0.002 . 1 . . . . . 39 T HG2# . 52089 1 501 . 1 . 1 39 39 THR HG23 H 1 1.102 0.002 . 1 . . . . . 39 T HG2# . 52089 1 502 . 1 . 1 39 39 THR C C 13 173.718 0.003 . 1 . . . . . 39 T C . 52089 1 503 . 1 . 1 39 39 THR CA C 13 61.951 0.091 . 1 . . . . . 39 T CA . 52089 1 504 . 1 . 1 39 39 THR CB C 13 70.433 0.121 . 1 . . . . . 39 T CB . 52089 1 505 . 1 . 1 39 39 THR CG2 C 13 21.988 0.065 . 1 . . . . . 39 T CG2 . 52089 1 506 . 1 . 1 39 39 THR N N 15 118.088 0.029 . 1 . . . . . 39 T N . 52089 1 507 . 1 . 1 40 40 ASP H H 1 8.386 0.006 . 1 . . . . . 40 D H . 52089 1 508 . 1 . 1 40 40 ASP HA H 1 4.937 0.004 . 1 . . . . . 40 D HA . 52089 1 509 . 1 . 1 40 40 ASP HB2 H 1 3.363 0.007 . 2 . . . . . 40 D HB2 . 52089 1 510 . 1 . 1 40 40 ASP HB3 H 1 2.700 0.006 . 2 . . . . . 40 D HB3 . 52089 1 511 . 1 . 1 40 40 ASP C C 13 178.722 0.008 . 1 . . . . . 40 D C . 52089 1 512 . 1 . 1 40 40 ASP CA C 13 52.585 0.063 . 1 . . . . . 40 D CA . 52089 1 513 . 1 . 1 40 40 ASP CB C 13 42.096 0.062 . 1 . . . . . 40 D CB . 52089 1 514 . 1 . 1 40 40 ASP N N 15 123.244 0.035 . 1 . . . . . 40 D N . 52089 1 515 . 1 . 1 41 41 GLU H H 1 9.380 0.003 . 1 . . . . . 41 E H . 52089 1 516 . 1 . 1 41 41 GLU HA H 1 3.958 0.003 . 1 . . . . . 41 E HA . 52089 1 517 . 1 . 1 41 41 GLU HB2 H 1 1.982 0.005 . 2 . . . . . 41 E QB . 52089 1 518 . 1 . 1 41 41 GLU HB3 H 1 1.982 0.005 . 2 . . . . . 41 E QB . 52089 1 519 . 1 . 1 41 41 GLU HG2 H 1 2.218 0.003 . 2 . . . . . 41 E HG2 . 52089 1 520 . 1 . 1 41 41 GLU HG3 H 1 2.115 0.004 . 2 . . . . . 41 E HG3 . 52089 1 521 . 1 . 1 41 41 GLU C C 13 176.325 0.006 . 1 . . . . . 41 E C . 52089 1 522 . 1 . 1 41 41 GLU CA C 13 58.694 0.074 . 1 . . . . . 41 E CA . 52089 1 523 . 1 . 1 41 41 GLU CB C 13 28.319 0.046 . 1 . . . . . 41 E CB . 52089 1 524 . 1 . 1 41 41 GLU CG C 13 35.170 0.088 . 1 . . . . . 41 E CG . 52089 1 525 . 1 . 1 41 41 GLU N N 15 117.983 0.027 . 1 . . . . . 41 E N . 52089 1 526 . 1 . 1 42 42 ASN H H 1 8.514 0.004 . 1 . . . . . 42 N H . 52089 1 527 . 1 . 1 42 42 ASN HA H 1 4.928 0.006 . 1 . . . . . 42 N HA . 52089 1 528 . 1 . 1 42 42 ASN HB2 H 1 2.947 0.004 . 2 . . . . . 42 N HB2 . 52089 1 529 . 1 . 1 42 42 ASN HB3 H 1 2.730 0.006 . 2 . . . . . 42 N HB3 . 52089 1 530 . 1 . 1 42 42 ASN HD21 H 1 7.890 0.002 . 2 . . . . . 42 N HD21 . 52089 1 531 . 1 . 1 42 42 ASN HD22 H 1 6.946 0.002 . 2 . . . . . 42 N HD22 . 52089 1 532 . 1 . 1 42 42 ASN C C 13 175.561 0.006 . 1 . . . . . 42 N C . 52089 1 533 . 1 . 1 42 42 ASN CA C 13 52.796 0.046 . 1 . . . . . 42 N CA . 52089 1 534 . 1 . 1 42 42 ASN CB C 13 39.824 0.041 . 1 . . . . . 42 N CB . 52089 1 535 . 1 . 1 42 42 ASN CG C 13 177.411 0.012 . 1 . . . . . 42 N CG . 52089 1 536 . 1 . 1 42 42 ASN N N 15 118.304 0.013 . 1 . . . . . 42 N N . 52089 1 537 . 1 . 1 42 42 ASN ND2 N 15 115.492 0.016 . 1 . . . . . 42 N ND2 . 52089 1 538 . 1 . 1 43 43 GLY H H 1 8.285 0.002 . 1 . . . . . 43 G H . 52089 1 539 . 1 . 1 43 43 GLY HA2 H 1 4.061 0.003 . 2 . . . . . 43 G HA2 . 52089 1 540 . 1 . 1 43 43 GLY HA3 H 1 3.699 0.003 . 2 . . . . . 43 G HA3 . 52089 1 541 . 1 . 1 43 43 GLY C C 13 174.080 0.007 . 1 . . . . . 43 G C . 52089 1 542 . 1 . 1 43 43 GLY CA C 13 45.647 0.057 . 1 . . . . . 43 G CA . 52089 1 543 . 1 . 1 43 43 GLY N N 15 109.217 0.021 . 1 . . . . . 43 G N . 52089 1 544 . 1 . 1 44 44 LYS H H 1 8.476 0.003 . 1 . . . . . 44 K H . 52089 1 545 . 1 . 1 44 44 LYS HA H 1 4.666 0.003 . 1 . . . . . 44 K HA . 52089 1 546 . 1 . 1 44 44 LYS HB2 H 1 1.898 0.003 . 2 . . . . . 44 K HB2 . 52089 1 547 . 1 . 1 44 44 LYS HB3 H 1 1.804 0.003 . 2 . . . . . 44 K HB3 . 52089 1 548 . 1 . 1 44 44 LYS HG2 H 1 1.385 0.005 . 2 . . . . . 44 K HG2 . 52089 1 549 . 1 . 1 44 44 LYS HG3 H 1 1.270 0.003 . 2 . . . . . 44 K HG3 . 52089 1 550 . 1 . 1 44 44 LYS HD2 H 1 1.614 0.006 . 2 . . . . . 44 K QD . 52089 1 551 . 1 . 1 44 44 LYS HD3 H 1 1.614 0.006 . 2 . . . . . 44 K QD . 52089 1 552 . 1 . 1 44 44 LYS HE2 H 1 2.938 0.004 . 2 . . . . . 44 K QE . 52089 1 553 . 1 . 1 44 44 LYS HE3 H 1 2.938 0.004 . 2 . . . . . 44 K QE . 52089 1 554 . 1 . 1 44 44 LYS C C 13 174.486 0.000 . 1 . . . . . 44 K C . 52089 1 555 . 1 . 1 44 44 LYS CA C 13 53.274 0.080 . 1 . . . . . 44 K CA . 52089 1 556 . 1 . 1 44 44 LYS CB C 13 32.306 0.083 . 1 . . . . . 44 K CB . 52089 1 557 . 1 . 1 44 44 LYS CG C 13 24.711 0.076 . 1 . . . . . 44 K CG . 52089 1 558 . 1 . 1 44 44 LYS CD C 13 29.027 0.074 . 1 . . . . . 44 K CD . 52089 1 559 . 1 . 1 44 44 LYS CE C 13 42.211 0.082 . 1 . . . . . 44 K CE . 52089 1 560 . 1 . 1 44 44 LYS N N 15 123.609 0.019 . 1 . . . . . 44 K N . 52089 1 561 . 1 . 1 45 45 PRO HA H 1 4.472 0.004 . 1 . . . . . 45 P HA . 52089 1 562 . 1 . 1 45 45 PRO HB2 H 1 2.117 0.003 . 2 . . . . . 45 P HB2 . 52089 1 563 . 1 . 1 45 45 PRO HB3 H 1 1.803 0.004 . 2 . . . . . 45 P HB3 . 52089 1 564 . 1 . 1 45 45 PRO HG2 H 1 2.077 0.002 . 2 . . . . . 45 P HG2 . 52089 1 565 . 1 . 1 45 45 PRO HG3 H 1 1.934 0.003 . 2 . . . . . 45 P HG3 . 52089 1 566 . 1 . 1 45 45 PRO HD2 H 1 3.920 0.003 . 2 . . . . . 45 P HD2 . 52089 1 567 . 1 . 1 45 45 PRO HD3 H 1 3.625 0.003 . 2 . . . . . 45 P HD3 . 52089 1 568 . 1 . 1 45 45 PRO C C 13 176.462 0.002 . 1 . . . . . 45 P C . 52089 1 569 . 1 . 1 45 45 PRO CA C 13 63.203 0.032 . 1 . . . . . 45 P CA . 52089 1 570 . 1 . 1 45 45 PRO CB C 13 32.023 0.066 . 1 . . . . . 45 P CB . 52089 1 571 . 1 . 1 45 45 PRO CG C 13 27.513 0.041 . 1 . . . . . 45 P CG . 52089 1 572 . 1 . 1 45 45 PRO CD C 13 50.771 0.070 . 1 . . . . . 45 P CD . 52089 1 573 . 1 . 1 46 46 GLN H H 1 8.583 0.003 . 1 . . . . . 46 Q H . 52089 1 574 . 1 . 1 46 46 GLN HA H 1 4.540 0.003 . 1 . . . . . 46 Q HA . 52089 1 575 . 1 . 1 46 46 GLN HB2 H 1 1.706 0.003 . 2 . . . . . 46 Q QB . 52089 1 576 . 1 . 1 46 46 GLN HB3 H 1 1.706 0.003 . 2 . . . . . 46 Q QB . 52089 1 577 . 1 . 1 46 46 GLN HG2 H 1 2.309 0.004 . 2 . . . . . 46 Q QG . 52089 1 578 . 1 . 1 46 46 GLN HG3 H 1 2.309 0.004 . 2 . . . . . 46 Q QG . 52089 1 579 . 1 . 1 46 46 GLN HE21 H 1 7.310 0.004 . 2 . . . . . 46 Q HE21 . 52089 1 580 . 1 . 1 46 46 GLN HE22 H 1 6.719 0.003 . 2 . . . . . 46 Q HE22 . 52089 1 581 . 1 . 1 46 46 GLN C C 13 174.740 0.003 . 1 . . . . . 46 Q C . 52089 1 582 . 1 . 1 46 46 GLN CA C 13 54.058 0.027 . 1 . . . . . 46 Q CA . 52089 1 583 . 1 . 1 46 46 GLN CB C 13 31.745 0.082 . 1 . . . . . 46 Q CB . 52089 1 584 . 1 . 1 46 46 GLN CG C 13 32.666 0.065 . 1 . . . . . 46 Q CG . 52089 1 585 . 1 . 1 46 46 GLN CD C 13 179.966 0.016 . 1 . . . . . 46 Q CD . 52089 1 586 . 1 . 1 46 46 GLN N N 15 123.359 0.019 . 1 . . . . . 46 Q N . 52089 1 587 . 1 . 1 46 46 GLN NE2 N 15 111.453 0.021 . 1 . . . . . 46 Q NE2 . 52089 1 588 . 1 . 1 47 47 THR H H 1 8.146 0.002 . 1 . . . . . 47 T H . 52089 1 589 . 1 . 1 47 47 THR HA H 1 5.111 0.003 . 1 . . . . . 47 T HA . 52089 1 590 . 1 . 1 47 47 THR HB H 1 3.766 0.002 . 1 . . . . . 47 T HB . 52089 1 591 . 1 . 1 47 47 THR HG21 H 1 0.966 0.003 . 1 . . . . . 47 T HG2# . 52089 1 592 . 1 . 1 47 47 THR HG22 H 1 0.966 0.003 . 1 . . . . . 47 T HG2# . 52089 1 593 . 1 . 1 47 47 THR HG23 H 1 0.966 0.003 . 1 . . . . . 47 T HG2# . 52089 1 594 . 1 . 1 47 47 THR C C 13 173.426 0.005 . 1 . . . . . 47 T C . 52089 1 595 . 1 . 1 47 47 THR CA C 13 60.463 0.037 . 1 . . . . . 47 T CA . 52089 1 596 . 1 . 1 47 47 THR CB C 13 70.902 0.115 . 1 . . . . . 47 T CB . 52089 1 597 . 1 . 1 47 47 THR CG2 C 13 21.869 0.116 . 1 . . . . . 47 T CG2 . 52089 1 598 . 1 . 1 47 47 THR N N 15 115.496 0.024 . 1 . . . . . 47 T N . 52089 1 599 . 1 . 1 48 48 TYR H H 1 9.242 0.002 . 1 . . . . . 48 Y H . 52089 1 600 . 1 . 1 48 48 TYR HA H 1 4.626 0.005 . 1 . . . . . 48 Y HA . 52089 1 601 . 1 . 1 48 48 TYR HB2 H 1 2.805 0.003 . 2 . . . . . 48 Y HB2 . 52089 1 602 . 1 . 1 48 48 TYR HB3 H 1 2.447 0.005 . 2 . . . . . 48 Y HB3 . 52089 1 603 . 1 . 1 48 48 TYR HD1 H 1 6.864 0.003 . 3 . . . . . 48 Y QD . 52089 1 604 . 1 . 1 48 48 TYR HD2 H 1 6.864 0.003 . 3 . . . . . 48 Y QD . 52089 1 605 . 1 . 1 48 48 TYR HE1 H 1 6.550 0.002 . 3 . . . . . 48 Y QE . 52089 1 606 . 1 . 1 48 48 TYR HE2 H 1 6.550 0.002 . 3 . . . . . 48 Y QE . 52089 1 607 . 1 . 1 48 48 TYR C C 13 174.537 0.002 . 1 . . . . . 48 Y C . 52089 1 608 . 1 . 1 48 48 TYR CA C 13 56.788 0.094 . 1 . . . . . 48 Y CA . 52089 1 609 . 1 . 1 48 48 TYR CB C 13 41.067 0.093 . 1 . . . . . 48 Y CB . 52089 1 610 . 1 . 1 48 48 TYR CD1 C 13 133.274 0.048 . 3 . . . . . 48 Y CD# . 52089 1 611 . 1 . 1 48 48 TYR CD2 C 13 133.274 0.048 . 3 . . . . . 48 Y CD# . 52089 1 612 . 1 . 1 48 48 TYR CE1 C 13 117.519 0.042 . 3 . . . . . 48 Y CE# . 52089 1 613 . 1 . 1 48 48 TYR CE2 C 13 117.519 0.042 . 3 . . . . . 48 Y CE# . 52089 1 614 . 1 . 1 48 48 TYR N N 15 123.948 0.035 . 1 . . . . . 48 Y N . 52089 1 615 . 1 . 1 49 49 THR H H 1 8.782 0.002 . 1 . . . . . 49 T H . 52089 1 616 . 1 . 1 49 49 THR HA H 1 4.546 0.003 . 1 . . . . . 49 T HA . 52089 1 617 . 1 . 1 49 49 THR HB H 1 3.845 0.003 . 1 . . . . . 49 T HB . 52089 1 618 . 1 . 1 49 49 THR HG21 H 1 0.967 0.003 . 1 . . . . . 49 T HG2# . 52089 1 619 . 1 . 1 49 49 THR HG22 H 1 0.967 0.003 . 1 . . . . . 49 T HG2# . 52089 1 620 . 1 . 1 49 49 THR HG23 H 1 0.967 0.003 . 1 . . . . . 49 T HG2# . 52089 1 621 . 1 . 1 49 49 THR C C 13 172.827 0.005 . 1 . . . . . 49 T C . 52089 1 622 . 1 . 1 49 49 THR CA C 13 62.813 0.060 . 1 . . . . . 49 T CA . 52089 1 623 . 1 . 1 49 49 THR CB C 13 69.422 0.124 . 1 . . . . . 49 T CB . 52089 1 624 . 1 . 1 49 49 THR CG2 C 13 22.133 0.102 . 1 . . . . . 49 T CG2 . 52089 1 625 . 1 . 1 49 49 THR N N 15 119.873 0.033 . 1 . . . . . 49 T N . 52089 1 626 . 1 . 1 50 50 ILE H H 1 9.531 0.003 . 1 . . . . . 50 I H . 52089 1 627 . 1 . 1 50 50 ILE HA H 1 4.213 0.005 . 1 . . . . . 50 I HA . 52089 1 628 . 1 . 1 50 50 ILE HB H 1 2.257 0.004 . 1 . . . . . 50 I HB . 52089 1 629 . 1 . 1 50 50 ILE HG12 H 1 1.474 0.003 . 2 . . . . . 50 I HG12 . 52089 1 630 . 1 . 1 50 50 ILE HG13 H 1 0.916 0.005 . 2 . . . . . 50 I HG13 . 52089 1 631 . 1 . 1 50 50 ILE HG21 H 1 0.705 0.002 . 1 . . . . . 50 I HG2# . 52089 1 632 . 1 . 1 50 50 ILE HG22 H 1 0.705 0.002 . 1 . . . . . 50 I HG2# . 52089 1 633 . 1 . 1 50 50 ILE HG23 H 1 0.705 0.002 . 1 . . . . . 50 I HG2# . 52089 1 634 . 1 . 1 50 50 ILE HD11 H 1 0.400 0.001 . 1 . . . . . 50 I HD1# . 52089 1 635 . 1 . 1 50 50 ILE HD12 H 1 0.400 0.001 . 1 . . . . . 50 I HD1# . 52089 1 636 . 1 . 1 50 50 ILE HD13 H 1 0.400 0.001 . 1 . . . . . 50 I HD1# . 52089 1 637 . 1 . 1 50 50 ILE C C 13 174.140 0.007 . 1 . . . . . 50 I C . 52089 1 638 . 1 . 1 50 50 ILE CA C 13 58.159 0.049 . 1 . . . . . 50 I CA . 52089 1 639 . 1 . 1 50 50 ILE CB C 13 35.710 0.083 . 1 . . . . . 50 I CB . 52089 1 640 . 1 . 1 50 50 ILE CG1 C 13 26.857 0.067 . 1 . . . . . 50 I CG1 . 52089 1 641 . 1 . 1 50 50 ILE CG2 C 13 17.809 0.038 . 1 . . . . . 50 I CG2 . 52089 1 642 . 1 . 1 50 50 ILE CD1 C 13 9.751 0.041 . 1 . . . . . 50 I CD1 . 52089 1 643 . 1 . 1 50 50 ILE N N 15 129.936 0.019 . 1 . . . . . 50 I N . 52089 1 644 . 1 . 1 51 51 ASN H H 1 9.100 0.003 . 1 . . . . . 51 N H . 52089 1 645 . 1 . 1 51 51 ASN HA H 1 4.819 0.002 . 1 . . . . . 51 N HA . 52089 1 646 . 1 . 1 51 51 ASN HB2 H 1 2.769 0.004 . 2 . . . . . 51 N HB2 . 52089 1 647 . 1 . 1 51 51 ASN HB3 H 1 2.544 0.004 . 2 . . . . . 51 N HB3 . 52089 1 648 . 1 . 1 51 51 ASN HD21 H 1 7.752 0.003 . 2 . . . . . 51 N HD21 . 52089 1 649 . 1 . 1 51 51 ASN HD22 H 1 6.779 0.002 . 2 . . . . . 51 N HD22 . 52089 1 650 . 1 . 1 51 51 ASN C C 13 175.192 0.005 . 1 . . . . . 51 N C . 52089 1 651 . 1 . 1 51 51 ASN CA C 13 54.765 0.066 . 1 . . . . . 51 N CA . 52089 1 652 . 1 . 1 51 51 ASN CB C 13 41.503 0.060 . 1 . . . . . 51 N CB . 52089 1 653 . 1 . 1 51 51 ASN CG C 13 175.584 0.011 . 1 . . . . . 51 N CG . 52089 1 654 . 1 . 1 51 51 ASN N N 15 124.634 0.013 . 1 . . . . . 51 N N . 52089 1 655 . 1 . 1 51 51 ASN ND2 N 15 114.100 0.001 . 1 . . . . . 51 N ND2 . 52089 1 656 . 1 . 1 52 52 ARG H H 1 8.253 0.002 . 1 . . . . . 52 R H . 52089 1 657 . 1 . 1 52 52 ARG HA H 1 4.663 0.004 . 1 . . . . . 52 R HA . 52089 1 658 . 1 . 1 52 52 ARG HB2 H 1 1.964 0.004 . 2 . . . . . 52 R HB2 . 52089 1 659 . 1 . 1 52 52 ARG HB3 H 1 1.650 0.005 . 2 . . . . . 52 R HB3 . 52089 1 660 . 1 . 1 52 52 ARG HG2 H 1 1.638 0.004 . 2 . . . . . 52 R HG2 . 52089 1 661 . 1 . 1 52 52 ARG HG3 H 1 1.397 0.003 . 2 . . . . . 52 R HG3 . 52089 1 662 . 1 . 1 52 52 ARG HD2 H 1 3.201 0.004 . 2 . . . . . 52 R HD2 . 52089 1 663 . 1 . 1 52 52 ARG HD3 H 1 3.144 0.004 . 2 . . . . . 52 R HD3 . 52089 1 664 . 1 . 1 52 52 ARG C C 13 176.495 0.002 . 1 . . . . . 52 R C . 52089 1 665 . 1 . 1 52 52 ARG CA C 13 54.045 0.070 . 1 . . . . . 52 R CA . 52089 1 666 . 1 . 1 52 52 ARG CB C 13 33.837 0.047 . 1 . . . . . 52 R CB . 52089 1 667 . 1 . 1 52 52 ARG CG C 13 27.101 0.079 . 1 . . . . . 52 R CG . 52089 1 668 . 1 . 1 52 52 ARG CD C 13 43.462 0.049 . 1 . . . . . 52 R CD . 52089 1 669 . 1 . 1 52 52 ARG N N 15 119.457 0.017 . 1 . . . . . 52 R N . 52089 1 670 . 1 . 1 53 53 ARG H H 1 9.263 0.002 . 1 . . . . . 53 R H . 52089 1 671 . 1 . 1 53 53 ARG HA H 1 3.777 0.004 . 1 . . . . . 53 R HA . 52089 1 672 . 1 . 1 53 53 ARG HB2 H 1 2.250 0.004 . 2 . . . . . 53 R HB2 . 52089 1 673 . 1 . 1 53 53 ARG HB3 H 1 1.841 0.003 . 2 . . . . . 53 R HB3 . 52089 1 674 . 1 . 1 53 53 ARG HG2 H 1 1.840 0.006 . 2 . . . . . 53 R HG2 . 52089 1 675 . 1 . 1 53 53 ARG HG3 H 1 1.616 0.002 . 2 . . . . . 53 R HG3 . 52089 1 676 . 1 . 1 53 53 ARG HD2 H 1 3.515 0.008 . 2 . . . . . 53 R HD2 . 52089 1 677 . 1 . 1 53 53 ARG HD3 H 1 3.353 0.006 . 2 . . . . . 53 R HD3 . 52089 1 678 . 1 . 1 53 53 ARG C C 13 175.103 0.001 . 1 . . . . . 53 R C . 52089 1 679 . 1 . 1 53 53 ARG CA C 13 60.466 0.042 . 1 . . . . . 53 R CA . 52089 1 680 . 1 . 1 53 53 ARG CB C 13 28.435 0.111 . 1 . . . . . 53 R CB . 52089 1 681 . 1 . 1 53 53 ARG CG C 13 28.185 0.063 . 1 . . . . . 53 R CG . 52089 1 682 . 1 . 1 53 53 ARG CD C 13 42.699 0.089 . 1 . . . . . 53 R CD . 52089 1 683 . 1 . 1 53 53 ARG N N 15 123.623 0.023 . 1 . . . . . 53 R N . 52089 1 684 . 1 . 1 54 54 GLU H H 1 9.782 0.003 . 1 . . . . . 54 E H . 52089 1 685 . 1 . 1 54 54 GLU HA H 1 4.086 0.004 . 1 . . . . . 54 E HA . 52089 1 686 . 1 . 1 54 54 GLU HB2 H 1 2.020 0.003 . 2 . . . . . 54 E HB2 . 52089 1 687 . 1 . 1 54 54 GLU HB3 H 1 1.889 0.003 . 2 . . . . . 54 E HB3 . 52089 1 688 . 1 . 1 54 54 GLU HG2 H 1 2.381 0.003 . 2 . . . . . 54 E QG . 52089 1 689 . 1 . 1 54 54 GLU HG3 H 1 2.381 0.003 . 2 . . . . . 54 E QG . 52089 1 690 . 1 . 1 54 54 GLU C C 13 179.572 0.009 . 1 . . . . . 54 E C . 52089 1 691 . 1 . 1 54 54 GLU CA C 13 59.073 0.043 . 1 . . . . . 54 E CA . 52089 1 692 . 1 . 1 54 54 GLU CB C 13 27.998 0.068 . 1 . . . . . 54 E CB . 52089 1 693 . 1 . 1 54 54 GLU CG C 13 36.243 0.026 . 1 . . . . . 54 E CG . 52089 1 694 . 1 . 1 54 54 GLU N N 15 116.779 0.022 . 1 . . . . . 54 E N . 52089 1 695 . 1 . 1 55 55 ASP H H 1 8.365 0.001 . 1 . . . . . 55 D H . 52089 1 696 . 1 . 1 55 55 ASP HA H 1 4.300 0.004 . 1 . . . . . 55 D HA . 52089 1 697 . 1 . 1 55 55 ASP HB2 H 1 3.150 0.003 . 2 . . . . . 55 D HB2 . 52089 1 698 . 1 . 1 55 55 ASP HB3 H 1 2.830 0.003 . 2 . . . . . 55 D HB3 . 52089 1 699 . 1 . 1 55 55 ASP C C 13 178.976 0.006 . 1 . . . . . 55 D C . 52089 1 700 . 1 . 1 55 55 ASP CA C 13 57.140 0.037 . 1 . . . . . 55 D CA . 52089 1 701 . 1 . 1 55 55 ASP CB C 13 41.002 0.073 . 1 . . . . . 55 D CB . 52089 1 702 . 1 . 1 55 55 ASP N N 15 122.246 0.019 . 1 . . . . . 55 D N . 52089 1 703 . 1 . 1 56 56 LEU H H 1 7.874 0.002 . 1 . . . . . 56 L H . 52089 1 704 . 1 . 1 56 56 LEU HA H 1 3.617 0.003 . 1 . . . . . 56 L HA . 52089 1 705 . 1 . 1 56 56 LEU HB2 H 1 1.056 0.003 . 2 . . . . . 56 L HB2 . 52089 1 706 . 1 . 1 56 56 LEU HB3 H 1 0.807 0.005 . 2 . . . . . 56 L HB3 . 52089 1 707 . 1 . 1 56 56 LEU HG H 1 1.484 0.004 . 1 . . . . . 56 L HG . 52089 1 708 . 1 . 1 56 56 LEU HD11 H 1 0.716 0.004 . 2 . . . . . 56 L MD1 . 52089 1 709 . 1 . 1 56 56 LEU HD12 H 1 0.716 0.004 . 2 . . . . . 56 L MD1 . 52089 1 710 . 1 . 1 56 56 LEU HD13 H 1 0.716 0.004 . 2 . . . . . 56 L MD1 . 52089 1 711 . 1 . 1 56 56 LEU HD21 H 1 0.530 0.001 . 2 . . . . . 56 L MD2 . 52089 1 712 . 1 . 1 56 56 LEU HD22 H 1 0.530 0.001 . 2 . . . . . 56 L MD2 . 52089 1 713 . 1 . 1 56 56 LEU HD23 H 1 0.530 0.001 . 2 . . . . . 56 L MD2 . 52089 1 714 . 1 . 1 56 56 LEU C C 13 178.466 0.006 . 1 . . . . . 56 L C . 52089 1 715 . 1 . 1 56 56 LEU CA C 13 57.845 0.040 . 1 . . . . . 56 L CA . 52089 1 716 . 1 . 1 56 56 LEU CB C 13 41.880 0.039 . 1 . . . . . 56 L CB . 52089 1 717 . 1 . 1 56 56 LEU CG C 13 27.032 0.060 . 1 . . . . . 56 L CG . 52089 1 718 . 1 . 1 56 56 LEU CD1 C 13 25.090 0.057 . 2 . . . . . 56 L CD1 . 52089 1 719 . 1 . 1 56 56 LEU CD2 C 13 22.719 0.059 . 2 . . . . . 56 L CD2 . 52089 1 720 . 1 . 1 56 56 LEU N N 15 119.909 0.024 . 1 . . . . . 56 L N . 52089 1 721 . 1 . 1 57 57 MET H H 1 7.069 0.003 . 1 . . . . . 57 M H . 52089 1 722 . 1 . 1 57 57 MET HA H 1 4.131 0.004 . 1 . . . . . 57 M HA . 52089 1 723 . 1 . 1 57 57 MET HB2 H 1 2.080 0.004 . 2 . . . . . 57 M HB2 . 52089 1 724 . 1 . 1 57 57 MET HB3 H 1 1.998 0.005 . 2 . . . . . 57 M HB3 . 52089 1 725 . 1 . 1 57 57 MET HG2 H 1 2.829 0.003 . 2 . . . . . 57 M HG2 . 52089 1 726 . 1 . 1 57 57 MET HG3 H 1 2.211 0.003 . 2 . . . . . 57 M HG3 . 52089 1 727 . 1 . 1 57 57 MET HE1 H 1 2.106 0.003 . 1 . . . . . 57 M ME . 52089 1 728 . 1 . 1 57 57 MET HE2 H 1 2.106 0.003 . 1 . . . . . 57 M ME . 52089 1 729 . 1 . 1 57 57 MET HE3 H 1 2.106 0.003 . 1 . . . . . 57 M ME . 52089 1 730 . 1 . 1 57 57 MET C C 13 179.802 0.008 . 1 . . . . . 57 M C . 52089 1 731 . 1 . 1 57 57 MET CA C 13 55.418 0.027 . 1 . . . . . 57 M CA . 52089 1 732 . 1 . 1 57 57 MET CB C 13 30.128 0.086 . 1 . . . . . 57 M CB . 52089 1 733 . 1 . 1 57 57 MET CG C 13 32.041 0.054 . 1 . . . . . 57 M CG . 52089 1 734 . 1 . 1 57 57 MET CE C 13 15.667 0.027 . 1 . . . . . 57 M CE . 52089 1 735 . 1 . 1 57 57 MET N N 15 112.575 0.018 . 1 . . . . . 57 M N . 52089 1 736 . 1 . 1 58 58 LYS H H 1 7.490 0.003 . 1 . . . . . 58 K H . 52089 1 737 . 1 . 1 58 58 LYS HA H 1 4.038 0.003 . 1 . . . . . 58 K HA . 52089 1 738 . 1 . 1 58 58 LYS HB2 H 1 1.844 0.005 . 2 . . . . . 58 K QB . 52089 1 739 . 1 . 1 58 58 LYS HB3 H 1 1.844 0.005 . 2 . . . . . 58 K QB . 52089 1 740 . 1 . 1 58 58 LYS HG2 H 1 1.512 0.006 . 2 . . . . . 58 K HG2 . 52089 1 741 . 1 . 1 58 58 LYS HG3 H 1 1.460 0.005 . 2 . . . . . 58 K HG3 . 52089 1 742 . 1 . 1 58 58 LYS HD2 H 1 1.722 0.003 . 2 . . . . . 58 K HD2 . 52089 1 743 . 1 . 1 58 58 LYS HD3 H 1 1.697 0.002 . 2 . . . . . 58 K HD3 . 52089 1 744 . 1 . 1 58 58 LYS HE2 H 1 2.997 0.003 . 2 . . . . . 58 K QE . 52089 1 745 . 1 . 1 58 58 LYS HE3 H 1 2.997 0.003 . 2 . . . . . 58 K QE . 52089 1 746 . 1 . 1 58 58 LYS C C 13 176.982 0.005 . 1 . . . . . 58 K C . 52089 1 747 . 1 . 1 58 58 LYS CA C 13 58.213 0.036 . 1 . . . . . 58 K CA . 52089 1 748 . 1 . 1 58 58 LYS CB C 13 31.913 0.091 . 1 . . . . . 58 K CB . 52089 1 749 . 1 . 1 58 58 LYS CG C 13 25.986 0.043 . 1 . . . . . 58 K CG . 52089 1 750 . 1 . 1 58 58 LYS CD C 13 29.475 0.059 . 1 . . . . . 58 K CD . 52089 1 751 . 1 . 1 58 58 LYS CE C 13 42.284 0.064 . 1 . . . . . 58 K CE . 52089 1 752 . 1 . 1 58 58 LYS N N 15 119.233 0.017 . 1 . . . . . 58 K N . 52089 1 753 . 1 . 1 59 59 LEU H H 1 7.273 0.003 . 1 . . . . . 59 L H . 52089 1 754 . 1 . 1 59 59 LEU HA H 1 3.773 0.003 . 1 . . . . . 59 L HA . 52089 1 755 . 1 . 1 59 59 LEU HB2 H 1 1.652 0.004 . 2 . . . . . 59 L HB2 . 52089 1 756 . 1 . 1 59 59 LEU HB3 H 1 1.195 0.004 . 2 . . . . . 59 L HB3 . 52089 1 757 . 1 . 1 59 59 LEU HG H 1 1.245 0.005 . 1 . . . . . 59 L HG . 52089 1 758 . 1 . 1 59 59 LEU HD11 H 1 0.573 0.003 . 2 . . . . . 59 L MD1 . 52089 1 759 . 1 . 1 59 59 LEU HD12 H 1 0.573 0.003 . 2 . . . . . 59 L MD1 . 52089 1 760 . 1 . 1 59 59 LEU HD13 H 1 0.573 0.003 . 2 . . . . . 59 L MD1 . 52089 1 761 . 1 . 1 59 59 LEU HD21 H 1 -0.075 0.003 . 2 . . . . . 59 L MD2 . 52089 1 762 . 1 . 1 59 59 LEU HD22 H 1 -0.075 0.003 . 2 . . . . . 59 L MD2 . 52089 1 763 . 1 . 1 59 59 LEU HD23 H 1 -0.075 0.003 . 2 . . . . . 59 L MD2 . 52089 1 764 . 1 . 1 59 59 LEU C C 13 176.257 0.003 . 1 . . . . . 59 L C . 52089 1 765 . 1 . 1 59 59 LEU CA C 13 54.254 0.084 . 1 . . . . . 59 L CA . 52089 1 766 . 1 . 1 59 59 LEU CB C 13 40.705 0.069 . 1 . . . . . 59 L CB . 52089 1 767 . 1 . 1 59 59 LEU CG C 13 26.701 0.119 . 1 . . . . . 59 L CG . 52089 1 768 . 1 . 1 59 59 LEU CD1 C 13 26.014 0.041 . 2 . . . . . 59 L CD1 . 52089 1 769 . 1 . 1 59 59 LEU CD2 C 13 21.425 0.042 . 2 . . . . . 59 L CD2 . 52089 1 770 . 1 . 1 59 59 LEU N N 15 115.339 0.014 . 1 . . . . . 59 L N . 52089 1 771 . 1 . 1 60 60 ASN H H 1 7.123 0.003 . 1 . . . . . 60 N H . 52089 1 772 . 1 . 1 60 60 ASN HA H 1 3.980 0.004 . 1 . . . . . 60 N HA . 52089 1 773 . 1 . 1 60 60 ASN HB2 H 1 2.859 0.005 . 2 . . . . . 60 N HB2 . 52089 1 774 . 1 . 1 60 60 ASN HB3 H 1 2.712 0.007 . 2 . . . . . 60 N HB3 . 52089 1 775 . 1 . 1 60 60 ASN HD21 H 1 7.897 0.003 . 2 . . . . . 60 N HD21 . 52089 1 776 . 1 . 1 60 60 ASN HD22 H 1 7.152 0.004 . 2 . . . . . 60 N HD22 . 52089 1 777 . 1 . 1 60 60 ASN C C 13 175.981 0.001 . 1 . . . . . 60 N C . 52089 1 778 . 1 . 1 60 60 ASN CA C 13 56.126 0.049 . 1 . . . . . 60 N CA . 52089 1 779 . 1 . 1 60 60 ASN CB C 13 39.610 0.046 . 1 . . . . . 60 N CB . 52089 1 780 . 1 . 1 60 60 ASN CG C 13 176.048 0.014 . 1 . . . . . 60 N CG . 52089 1 781 . 1 . 1 60 60 ASN N N 15 114.970 0.015 . 1 . . . . . 60 N N . 52089 1 782 . 1 . 1 60 60 ASN ND2 N 15 116.374 0.009 . 1 . . . . . 60 N ND2 . 52089 1 783 . 1 . 1 61 61 GLY H H 1 9.078 0.004 . 1 . . . . . 61 G H . 52089 1 784 . 1 . 1 61 61 GLY HA2 H 1 4.227 0.007 . 2 . . . . . 61 G HA2 . 52089 1 785 . 1 . 1 61 61 GLY HA3 H 1 3.404 0.006 . 2 . . . . . 61 G HA3 . 52089 1 786 . 1 . 1 61 61 GLY C C 13 174.041 0.008 . 1 . . . . . 61 G C . 52089 1 787 . 1 . 1 61 61 GLY CA C 13 45.218 0.040 . 1 . . . . . 61 G CA . 52089 1 788 . 1 . 1 61 61 GLY N N 15 116.301 0.022 . 1 . . . . . 61 G N . 52089 1 789 . 1 . 1 62 62 LYS H H 1 7.280 0.002 . 1 . . . . . 62 K H . 52089 1 790 . 1 . 1 62 62 LYS HA H 1 4.044 0.004 . 1 . . . . . 62 K HA . 52089 1 791 . 1 . 1 62 62 LYS HB2 H 1 1.734 0.004 . 2 . . . . . 62 K HB2 . 52089 1 792 . 1 . 1 62 62 LYS HB3 H 1 1.694 0.004 . 2 . . . . . 62 K HB3 . 52089 1 793 . 1 . 1 62 62 LYS HG2 H 1 1.277 0.004 . 2 . . . . . 62 K HG2 . 52089 1 794 . 1 . 1 62 62 LYS HG3 H 1 1.213 0.004 . 2 . . . . . 62 K HG3 . 52089 1 795 . 1 . 1 62 62 LYS HD2 H 1 1.522 0.004 . 2 . . . . . 62 K HD2 . 52089 1 796 . 1 . 1 62 62 LYS HD3 H 1 1.469 0.004 . 2 . . . . . 62 K HD3 . 52089 1 797 . 1 . 1 62 62 LYS HE2 H 1 2.791 0.004 . 2 . . . . . 62 K HE2 . 52089 1 798 . 1 . 1 62 62 LYS HE3 H 1 2.682 0.005 . 2 . . . . . 62 K HE3 . 52089 1 799 . 1 . 1 62 62 LYS C C 13 175.173 0.006 . 1 . . . . . 62 K C . 52089 1 800 . 1 . 1 62 62 LYS CA C 13 56.748 0.063 . 1 . . . . . 62 K CA . 52089 1 801 . 1 . 1 62 62 LYS CB C 13 32.328 0.068 . 1 . . . . . 62 K CB . 52089 1 802 . 1 . 1 62 62 LYS CG C 13 25.380 0.055 . 1 . . . . . 62 K CG . 52089 1 803 . 1 . 1 62 62 LYS CD C 13 28.566 0.055 . 1 . . . . . 62 K CD . 52089 1 804 . 1 . 1 62 62 LYS CE C 13 42.102 0.068 . 1 . . . . . 62 K CE . 52089 1 805 . 1 . 1 62 62 LYS N N 15 120.859 0.015 . 1 . . . . . 62 K N . 52089 1 806 . 1 . 1 63 63 VAL H H 1 8.411 0.003 . 1 . . . . . 63 V H . 52089 1 807 . 1 . 1 63 63 VAL HA H 1 4.388 0.006 . 1 . . . . . 63 V HA . 52089 1 808 . 1 . 1 63 63 VAL HB H 1 1.936 0.006 . 1 . . . . . 63 V HB . 52089 1 809 . 1 . 1 63 63 VAL HG11 H 1 0.931 0.001 . 2 . . . . . 63 V MG1 . 52089 1 810 . 1 . 1 63 63 VAL HG12 H 1 0.931 0.001 . 2 . . . . . 63 V MG1 . 52089 1 811 . 1 . 1 63 63 VAL HG13 H 1 0.931 0.001 . 2 . . . . . 63 V MG1 . 52089 1 812 . 1 . 1 63 63 VAL HG21 H 1 0.852 0.002 . 2 . . . . . 63 V MG2 . 52089 1 813 . 1 . 1 63 63 VAL HG22 H 1 0.852 0.002 . 2 . . . . . 63 V MG2 . 52089 1 814 . 1 . 1 63 63 VAL HG23 H 1 0.852 0.002 . 2 . . . . . 63 V MG2 . 52089 1 815 . 1 . 1 63 63 VAL C C 13 175.385 0.004 . 1 . . . . . 63 V C . 52089 1 816 . 1 . 1 63 63 VAL CA C 13 62.833 0.065 . 1 . . . . . 63 V CA . 52089 1 817 . 1 . 1 63 63 VAL CB C 13 32.451 0.068 . 1 . . . . . 63 V CB . 52089 1 818 . 1 . 1 63 63 VAL CG1 C 13 21.872 0.035 . 2 . . . . . 63 V CG1 . 52089 1 819 . 1 . 1 63 63 VAL CG2 C 13 21.874 0.098 . 2 . . . . . 63 V CG2 . 52089 1 820 . 1 . 1 63 63 VAL N N 15 123.960 0.025 . 1 . . . . . 63 V N . 52089 1 821 . 1 . 1 64 64 LEU H H 1 8.716 0.004 . 1 . . . . . 64 L H . 52089 1 822 . 1 . 1 64 64 LEU HA H 1 4.687 0.008 . 1 . . . . . 64 L HA . 52089 1 823 . 1 . 1 64 64 LEU HB2 H 1 1.441 0.005 . 2 . . . . . 64 L HB2 . 52089 1 824 . 1 . 1 64 64 LEU HB3 H 1 1.384 0.004 . 2 . . . . . 64 L HB3 . 52089 1 825 . 1 . 1 64 64 LEU HG H 1 1.697 0.003 . 1 . . . . . 64 L HG . 52089 1 826 . 1 . 1 64 64 LEU HD11 H 1 0.781 0.003 . 2 . . . . . 64 L MD1 . 52089 1 827 . 1 . 1 64 64 LEU HD12 H 1 0.781 0.003 . 2 . . . . . 64 L MD1 . 52089 1 828 . 1 . 1 64 64 LEU HD13 H 1 0.781 0.003 . 2 . . . . . 64 L MD1 . 52089 1 829 . 1 . 1 64 64 LEU HD21 H 1 0.668 0.004 . 2 . . . . . 64 L MD2 . 52089 1 830 . 1 . 1 64 64 LEU HD22 H 1 0.668 0.004 . 2 . . . . . 64 L MD2 . 52089 1 831 . 1 . 1 64 64 LEU HD23 H 1 0.668 0.004 . 2 . . . . . 64 L MD2 . 52089 1 832 . 1 . 1 64 64 LEU C C 13 176.184 0.003 . 1 . . . . . 64 L C . 52089 1 833 . 1 . 1 64 64 LEU CA C 13 53.585 0.068 . 1 . . . . . 64 L CA . 52089 1 834 . 1 . 1 64 64 LEU CB C 13 44.031 0.065 . 1 . . . . . 64 L CB . 52089 1 835 . 1 . 1 64 64 LEU CG C 13 27.335 0.043 . 1 . . . . . 64 L CG . 52089 1 836 . 1 . 1 64 64 LEU CD1 C 13 24.284 0.065 . 2 . . . . . 64 L CD1 . 52089 1 837 . 1 . 1 64 64 LEU CD2 C 13 26.200 0.071 . 2 . . . . . 64 L CD2 . 52089 1 838 . 1 . 1 64 64 LEU N N 15 126.970 0.021 . 1 . . . . . 64 L N . 52089 1 839 . 1 . 1 65 65 SER H H 1 7.595 0.017 . 1 . . . . . 65 S H . 52089 1 840 . 1 . 1 65 65 SER HA H 1 4.974 0.009 . 1 . . . . . 65 S HA . 52089 1 841 . 1 . 1 65 65 SER HB2 H 1 3.660 0.003 . 2 . . . . . 65 S HB2 . 52089 1 842 . 1 . 1 65 65 SER HB3 H 1 3.533 0.003 . 2 . . . . . 65 S HB3 . 52089 1 843 . 1 . 1 65 65 SER C C 13 173.641 0.066 . 1 . . . . . 65 S C . 52089 1 844 . 1 . 1 65 65 SER CA C 13 57.227 0.091 . 1 . . . . . 65 S CA . 52089 1 845 . 1 . 1 65 65 SER CB C 13 65.325 0.047 . 1 . . . . . 65 S CB . 52089 1 846 . 1 . 1 65 65 SER N N 15 113.897 0.066 . 1 . . . . . 65 S N . 52089 1 847 . 1 . 1 66 66 THR H H 1 8.515 0.007 . 1 . . . . . 66 T H . 52089 1 848 . 1 . 1 66 66 THR HA H 1 4.737 0.008 . 1 . . . . . 66 T HA . 52089 1 849 . 1 . 1 66 66 THR HB H 1 4.102 0.010 . 1 . . . . . 66 T HB . 52089 1 850 . 1 . 1 66 66 THR HG21 H 1 1.076 0.003 . 1 . . . . . 66 T HG2# . 52089 1 851 . 1 . 1 66 66 THR HG22 H 1 1.076 0.003 . 1 . . . . . 66 T HG2# . 52089 1 852 . 1 . 1 66 66 THR HG23 H 1 1.076 0.003 . 1 . . . . . 66 T HG2# . 52089 1 853 . 1 . 1 66 66 THR C C 13 173.042 0.033 . 1 . . . . . 66 T C . 52089 1 854 . 1 . 1 66 66 THR CA C 13 60.576 0.025 . 1 . . . . . 66 T CA . 52089 1 855 . 1 . 1 66 66 THR CB C 13 70.775 0.155 . 1 . . . . . 66 T CB . 52089 1 856 . 1 . 1 66 66 THR CG2 C 13 21.282 0.117 . 1 . . . . . 66 T CG2 . 52089 1 857 . 1 . 1 66 66 THR N N 15 116.371 0.055 . 1 . . . . . 66 T N . 52089 1 858 . 1 . 1 67 67 LYS H H 1 8.444 0.004 . 1 . . . . . 67 K H . 52089 1 859 . 1 . 1 67 67 LYS HA H 1 4.825 0.007 . 1 . . . . . 67 K HA . 52089 1 860 . 1 . 1 67 67 LYS HB2 H 1 1.760 0.005 . 2 . . . . . 67 K HB2 . 52089 1 861 . 1 . 1 67 67 LYS HB3 H 1 1.717 0.003 . 2 . . . . . 67 K HB3 . 52089 1 862 . 1 . 1 67 67 LYS HG2 H 1 1.351 0.005 . 2 . . . . . 67 K QG . 52089 1 863 . 1 . 1 67 67 LYS HG3 H 1 1.351 0.005 . 2 . . . . . 67 K QG . 52089 1 864 . 1 . 1 67 67 LYS HD2 H 1 1.611 0.005 . 2 . . . . . 67 K QD . 52089 1 865 . 1 . 1 67 67 LYS HD3 H 1 1.611 0.005 . 2 . . . . . 67 K QD . 52089 1 866 . 1 . 1 67 67 LYS HE2 H 1 2.916 0.002 . 2 . . . . . 67 K QE . 52089 1 867 . 1 . 1 67 67 LYS HE3 H 1 2.916 0.002 . 2 . . . . . 67 K QE . 52089 1 868 . 1 . 1 67 67 LYS C C 13 176.721 0.028 . 1 . . . . . 67 K C . 52089 1 869 . 1 . 1 67 67 LYS CA C 13 55.736 0.061 . 1 . . . . . 67 K CA . 52089 1 870 . 1 . 1 67 67 LYS CB C 13 34.751 0.127 . 1 . . . . . 67 K CB . 52089 1 871 . 1 . 1 67 67 LYS CG C 13 24.820 0.093 . 1 . . . . . 67 K CG . 52089 1 872 . 1 . 1 67 67 LYS CD C 13 29.168 0.028 . 1 . . . . . 67 K CD . 52089 1 873 . 1 . 1 67 67 LYS CE C 13 42.106 0.000 . 1 . . . . . 67 K CE . 52089 1 874 . 1 . 1 67 67 LYS N N 15 123.099 0.046 . 1 . . . . . 67 K N . 52089 1 875 . 1 . 1 68 68 THR H H 1 8.665 0.008 . 1 . . . . . 68 T H . 52089 1 876 . 1 . 1 68 68 THR HA H 1 4.700 0.006 . 1 . . . . . 68 T HA . 52089 1 877 . 1 . 1 68 68 THR HB H 1 4.455 0.005 . 1 . . . . . 68 T HB . 52089 1 878 . 1 . 1 68 68 THR HG21 H 1 1.178 0.003 . 1 . . . . . 68 T HG2# . 52089 1 879 . 1 . 1 68 68 THR HG22 H 1 1.178 0.003 . 1 . . . . . 68 T HG2# . 52089 1 880 . 1 . 1 68 68 THR HG23 H 1 1.178 0.003 . 1 . . . . . 68 T HG2# . 52089 1 881 . 1 . 1 68 68 THR CA C 13 61.078 0.077 . 1 . . . . . 68 T CA . 52089 1 882 . 1 . 1 68 68 THR CB C 13 70.876 0.184 . 1 . . . . . 68 T CB . 52089 1 883 . 1 . 1 68 68 THR CG2 C 13 21.631 0.024 . 1 . . . . . 68 T CG2 . 52089 1 884 . 1 . 1 68 68 THR N N 15 116.014 0.048 . 1 . . . . . 68 T N . 52089 1 885 . 1 . 1 69 69 THR HA H 1 4.183 0.004 . 1 . . . . . 69 T HA . 52089 1 886 . 1 . 1 69 69 THR HB H 1 4.189 0.003 . 1 . . . . . 69 T HB . 52089 1 887 . 1 . 1 69 69 THR HG21 H 1 1.238 0.003 . 1 . . . . . 69 T HG2# . 52089 1 888 . 1 . 1 69 69 THR HG22 H 1 1.238 0.003 . 1 . . . . . 69 T HG2# . 52089 1 889 . 1 . 1 69 69 THR HG23 H 1 1.238 0.003 . 1 . . . . . 69 T HG2# . 52089 1 890 . 1 . 1 69 69 THR CA C 13 63.680 0.039 . 1 . . . . . 69 T CA . 52089 1 891 . 1 . 1 69 69 THR CB C 13 69.367 0.051 . 1 . . . . . 69 T CB . 52089 1 892 . 1 . 1 69 69 THR CG2 C 13 21.850 0.061 . 1 . . . . . 69 T CG2 . 52089 1 893 . 1 . 1 70 70 LEU HA H 1 4.266 0.005 . 1 . . . . . 70 L HA . 52089 1 894 . 1 . 1 70 70 LEU HB2 H 1 1.605 0.005 . 2 . . . . . 70 L QB . 52089 1 895 . 1 . 1 70 70 LEU HB3 H 1 1.605 0.005 . 2 . . . . . 70 L QB . 52089 1 896 . 1 . 1 70 70 LEU HG H 1 1.587 0.003 . 1 . . . . . 70 L HG . 52089 1 897 . 1 . 1 70 70 LEU HD11 H 1 0.873 0.004 . 2 . . . . . 70 L MD1 . 52089 1 898 . 1 . 1 70 70 LEU HD12 H 1 0.873 0.004 . 2 . . . . . 70 L MD1 . 52089 1 899 . 1 . 1 70 70 LEU HD13 H 1 0.873 0.004 . 2 . . . . . 70 L MD1 . 52089 1 900 . 1 . 1 70 70 LEU HD21 H 1 0.821 0.003 . 2 . . . . . 70 L MD2 . 52089 1 901 . 1 . 1 70 70 LEU HD22 H 1 0.821 0.003 . 2 . . . . . 70 L MD2 . 52089 1 902 . 1 . 1 70 70 LEU HD23 H 1 0.821 0.003 . 2 . . . . . 70 L MD2 . 52089 1 903 . 1 . 1 70 70 LEU C C 13 177.404 0.004 . 1 . . . . . 70 L C . 52089 1 904 . 1 . 1 70 70 LEU CA C 13 55.342 0.050 . 1 . . . . . 70 L CA . 52089 1 905 . 1 . 1 70 70 LEU CB C 13 41.555 0.115 . 1 . . . . . 70 L CB . 52089 1 906 . 1 . 1 70 70 LEU CG C 13 27.082 0.049 . 1 . . . . . 70 L CG . 52089 1 907 . 1 . 1 70 70 LEU CD1 C 13 25.010 0.108 . 2 . . . . . 70 L CD1 . 52089 1 908 . 1 . 1 70 70 LEU CD2 C 13 23.111 0.091 . 2 . . . . . 70 L CD2 . 52089 1 909 . 1 . 1 71 71 GLY H H 1 8.087 0.005 . 1 . . . . . 71 G H . 52089 1 910 . 1 . 1 71 71 GLY HA2 H 1 4.120 0.004 . 2 . . . . . 71 G HA2 . 52089 1 911 . 1 . 1 71 71 GLY HA3 H 1 3.649 0.009 . 2 . . . . . 71 G HA3 . 52089 1 912 . 1 . 1 71 71 GLY C C 13 173.565 0.009 . 1 . . . . . 71 G C . 52089 1 913 . 1 . 1 71 71 GLY CA C 13 45.311 0.062 . 1 . . . . . 71 G CA . 52089 1 914 . 1 . 1 71 71 GLY N N 15 107.959 0.028 . 1 . . . . . 71 G N . 52089 1 915 . 1 . 1 72 72 LEU H H 1 7.621 0.007 . 1 . . . . . 72 L H . 52089 1 916 . 1 . 1 72 72 LEU HA H 1 4.482 0.003 . 1 . . . . . 72 L HA . 52089 1 917 . 1 . 1 72 72 LEU HB2 H 1 1.559 0.004 . 2 . . . . . 72 L QB . 52089 1 918 . 1 . 1 72 72 LEU HB3 H 1 1.559 0.004 . 2 . . . . . 72 L QB . 52089 1 919 . 1 . 1 72 72 LEU HG H 1 1.461 0.003 . 1 . . . . . 72 L HG . 52089 1 920 . 1 . 1 72 72 LEU HD11 H 1 0.833 0.002 . 2 . . . . . 72 L MD1 . 52089 1 921 . 1 . 1 72 72 LEU HD12 H 1 0.833 0.002 . 2 . . . . . 72 L MD1 . 52089 1 922 . 1 . 1 72 72 LEU HD13 H 1 0.833 0.002 . 2 . . . . . 72 L MD1 . 52089 1 923 . 1 . 1 72 72 LEU HD21 H 1 0.785 0.002 . 2 . . . . . 72 L MD2 . 52089 1 924 . 1 . 1 72 72 LEU HD22 H 1 0.785 0.002 . 2 . . . . . 72 L MD2 . 52089 1 925 . 1 . 1 72 72 LEU HD23 H 1 0.785 0.002 . 2 . . . . . 72 L MD2 . 52089 1 926 . 1 . 1 72 72 LEU C C 13 176.369 0.030 . 1 . . . . . 72 L C . 52089 1 927 . 1 . 1 72 72 LEU CA C 13 54.470 0.061 . 1 . . . . . 72 L CA . 52089 1 928 . 1 . 1 72 72 LEU CB C 13 42.622 0.066 . 1 . . . . . 72 L CB . 52089 1 929 . 1 . 1 72 72 LEU CG C 13 27.137 0.023 . 1 . . . . . 72 L CG . 52089 1 930 . 1 . 1 72 72 LEU CD1 C 13 24.710 0.047 . 2 . . . . . 72 L CD1 . 52089 1 931 . 1 . 1 72 72 LEU CD2 C 13 23.907 0.063 . 2 . . . . . 72 L CD2 . 52089 1 932 . 1 . 1 72 72 LEU N N 15 121.623 0.022 . 1 . . . . . 72 L N . 52089 1 933 . 1 . 1 73 73 GLU H H 1 8.680 0.004 . 1 . . . . . 73 E H . 52089 1 934 . 1 . 1 73 73 GLU HA H 1 4.543 0.004 . 1 . . . . . 73 E HA . 52089 1 935 . 1 . 1 73 73 GLU HB2 H 1 1.951 0.004 . 2 . . . . . 73 E HB2 . 52089 1 936 . 1 . 1 73 73 GLU HB3 H 1 1.872 0.004 . 2 . . . . . 73 E HB3 . 52089 1 937 . 1 . 1 73 73 GLU HG2 H 1 2.160 0.002 . 2 . . . . . 73 E HG2 . 52089 1 938 . 1 . 1 73 73 GLU HG3 H 1 2.066 0.004 . 2 . . . . . 73 E HG3 . 52089 1 939 . 1 . 1 73 73 GLU C C 13 175.823 0.003 . 1 . . . . . 73 E C . 52089 1 940 . 1 . 1 73 73 GLU CA C 13 56.410 0.040 . 1 . . . . . 73 E CA . 52089 1 941 . 1 . 1 73 73 GLU CB C 13 30.897 0.057 . 1 . . . . . 73 E CB . 52089 1 942 . 1 . 1 73 73 GLU CG C 13 36.472 0.048 . 1 . . . . . 73 E CG . 52089 1 943 . 1 . 1 73 73 GLU N N 15 123.986 0.041 . 1 . . . . . 73 E N . 52089 1 944 . 1 . 1 74 74 GLN H H 1 8.538 0.004 . 1 . . . . . 74 Q H . 52089 1 945 . 1 . 1 74 74 GLN HA H 1 4.582 0.005 . 1 . . . . . 74 Q HA . 52089 1 946 . 1 . 1 74 74 GLN HB2 H 1 1.818 0.004 . 2 . . . . . 74 Q QB . 52089 1 947 . 1 . 1 74 74 GLN HB3 H 1 1.818 0.004 . 2 . . . . . 74 Q QB . 52089 1 948 . 1 . 1 74 74 GLN HG2 H 1 2.069 0.003 . 2 . . . . . 74 Q HG2 . 52089 1 949 . 1 . 1 74 74 GLN HG3 H 1 2.003 0.004 . 2 . . . . . 74 Q HG3 . 52089 1 950 . 1 . 1 74 74 GLN HE21 H 1 7.336 0.005 . 2 . . . . . 74 Q HE21 . 52089 1 951 . 1 . 1 74 74 GLN HE22 H 1 6.843 0.002 . 2 . . . . . 74 Q HE22 . 52089 1 952 . 1 . 1 74 74 GLN C C 13 174.581 0.005 . 1 . . . . . 74 Q C . 52089 1 953 . 1 . 1 74 74 GLN CA C 13 55.052 0.043 . 1 . . . . . 74 Q CA . 52089 1 954 . 1 . 1 74 74 GLN CB C 13 31.319 0.063 . 1 . . . . . 74 Q CB . 52089 1 955 . 1 . 1 74 74 GLN CG C 13 34.111 0.078 . 1 . . . . . 74 Q CG . 52089 1 956 . 1 . 1 74 74 GLN N N 15 124.078 0.035 . 1 . . . . . 74 Q N . 52089 1 957 . 1 . 1 74 74 GLN NE2 N 15 111.763 0.036 . 1 . . . . . 74 Q NE2 . 52089 1 958 . 1 . 1 75 75 THR H H 1 8.260 0.003 . 1 . . . . . 75 T H . 52089 1 959 . 1 . 1 75 75 THR HA H 1 4.965 0.008 . 1 . . . . . 75 T HA . 52089 1 960 . 1 . 1 75 75 THR HB H 1 3.890 0.006 . 1 . . . . . 75 T HB . 52089 1 961 . 1 . 1 75 75 THR HG21 H 1 1.055 0.006 . 1 . . . . . 75 T HG2# . 52089 1 962 . 1 . 1 75 75 THR HG22 H 1 1.055 0.006 . 1 . . . . . 75 T HG2# . 52089 1 963 . 1 . 1 75 75 THR HG23 H 1 1.055 0.006 . 1 . . . . . 75 T HG2# . 52089 1 964 . 1 . 1 75 75 THR CA C 13 61.058 0.055 . 1 . . . . . 75 T CA . 52089 1 965 . 1 . 1 75 75 THR CB C 13 71.341 0.145 . 1 . . . . . 75 T CB . 52089 1 966 . 1 . 1 75 75 THR CG2 C 13 22.093 0.015 . 1 . . . . . 75 T CG2 . 52089 1 967 . 1 . 1 75 75 THR N N 15 116.518 0.036 . 1 . . . . . 75 T N . 52089 1 968 . 1 . 1 76 76 PHE HA H 1 5.134 0.004 . 1 . . . . . 76 F HA . 52089 1 969 . 1 . 1 76 76 PHE HB2 H 1 2.858 0.005 . 2 . . . . . 76 F HB2 . 52089 1 970 . 1 . 1 76 76 PHE HB3 H 1 2.711 0.007 . 2 . . . . . 76 F HB3 . 52089 1 971 . 1 . 1 76 76 PHE HD1 H 1 6.951 0.003 . 3 . . . . . 76 F HD1 . 52089 1 972 . 1 . 1 76 76 PHE HD2 H 1 6.969 0.001 . 3 . . . . . 76 F HD2 . 52089 1 973 . 1 . 1 76 76 PHE HE1 H 1 7.050 0.004 . 3 . . . . . 76 F HE1 . 52089 1 974 . 1 . 1 76 76 PHE HE2 H 1 7.066 0.004 . 3 . . . . . 76 F HE2 . 52089 1 975 . 1 . 1 76 76 PHE HZ H 1 7.032 0.003 . 1 . . . . . 76 F HZ . 52089 1 976 . 1 . 1 76 76 PHE C C 13 173.895 0.000 . 1 . . . . . 76 F C . 52089 1 977 . 1 . 1 76 76 PHE CA C 13 56.315 0.068 . 1 . . . . . 76 F CA . 52089 1 978 . 1 . 1 76 76 PHE CB C 13 42.754 0.065 . 1 . . . . . 76 F CB . 52089 1 979 . 1 . 1 76 76 PHE CD1 C 13 132.154 0.025 . 3 . . . . . 76 F CD1 . 52089 1 980 . 1 . 1 76 76 PHE CD2 C 13 132.185 0.001 . 3 . . . . . 76 F CD2 . 52089 1 981 . 1 . 1 76 76 PHE CE1 C 13 130.956 0.015 . 3 . . . . . 76 F CE1 . 52089 1 982 . 1 . 1 76 76 PHE CE2 C 13 130.993 0.000 . 3 . . . . . 76 F CE2 . 52089 1 983 . 1 . 1 76 76 PHE CZ C 13 129.560 0.120 . 1 . . . . . 76 F CZ . 52089 1 984 . 1 . 1 77 77 ARG H H 1 9.145 0.002 . 1 . . . . . 77 R H . 52089 1 985 . 1 . 1 77 77 ARG HA H 1 5.062 0.004 . 1 . . . . . 77 R HA . 52089 1 986 . 1 . 1 77 77 ARG HB2 H 1 1.600 0.004 . 2 . . . . . 77 R HB2 . 52089 1 987 . 1 . 1 77 77 ARG HB3 H 1 1.525 0.003 . 2 . . . . . 77 R HB3 . 52089 1 988 . 1 . 1 77 77 ARG HG2 H 1 1.336 0.003 . 2 . . . . . 77 R QG . 52089 1 989 . 1 . 1 77 77 ARG HG3 H 1 1.336 0.003 . 2 . . . . . 77 R QG . 52089 1 990 . 1 . 1 77 77 ARG HD2 H 1 3.113 0.005 . 2 . . . . . 77 R HD2 . 52089 1 991 . 1 . 1 77 77 ARG HD3 H 1 3.083 0.004 . 2 . . . . . 77 R HD3 . 52089 1 992 . 1 . 1 77 77 ARG C C 13 174.981 0.003 . 1 . . . . . 77 R C . 52089 1 993 . 1 . 1 77 77 ARG CA C 13 54.447 0.046 . 1 . . . . . 77 R CA . 52089 1 994 . 1 . 1 77 77 ARG CB C 13 33.328 0.060 . 1 . . . . . 77 R CB . 52089 1 995 . 1 . 1 77 77 ARG CG C 13 27.750 0.058 . 1 . . . . . 77 R CG . 52089 1 996 . 1 . 1 77 77 ARG CD C 13 43.363 0.052 . 1 . . . . . 77 R CD . 52089 1 997 . 1 . 1 77 77 ARG N N 15 121.927 0.027 . 1 . . . . . 77 R N . 52089 1 998 . 1 . 1 78 78 LEU H H 1 9.207 0.004 . 1 . . . . . 78 L H . 52089 1 999 . 1 . 1 78 78 LEU HA H 1 4.325 0.005 . 1 . . . . . 78 L HA . 52089 1 1000 . 1 . 1 78 78 LEU HB2 H 1 1.789 0.004 . 2 . . . . . 78 L HB2 . 52089 1 1001 . 1 . 1 78 78 LEU HB3 H 1 1.372 0.008 . 2 . . . . . 78 L HB3 . 52089 1 1002 . 1 . 1 78 78 LEU HG H 1 1.472 0.005 . 1 . . . . . 78 L HG . 52089 1 1003 . 1 . 1 78 78 LEU HD11 H 1 0.812 0.004 . 2 . . . . . 78 L MD1 . 52089 1 1004 . 1 . 1 78 78 LEU HD12 H 1 0.812 0.004 . 2 . . . . . 78 L MD1 . 52089 1 1005 . 1 . 1 78 78 LEU HD13 H 1 0.812 0.004 . 2 . . . . . 78 L MD1 . 52089 1 1006 . 1 . 1 78 78 LEU HD21 H 1 0.709 0.002 . 2 . . . . . 78 L MD2 . 52089 1 1007 . 1 . 1 78 78 LEU HD22 H 1 0.709 0.002 . 2 . . . . . 78 L MD2 . 52089 1 1008 . 1 . 1 78 78 LEU HD23 H 1 0.709 0.002 . 2 . . . . . 78 L MD2 . 52089 1 1009 . 1 . 1 78 78 LEU C C 13 175.384 0.009 . 1 . . . . . 78 L C . 52089 1 1010 . 1 . 1 78 78 LEU CA C 13 54.719 0.082 . 1 . . . . . 78 L CA . 52089 1 1011 . 1 . 1 78 78 LEU CB C 13 43.928 0.060 . 1 . . . . . 78 L CB . 52089 1 1012 . 1 . 1 78 78 LEU CG C 13 26.928 0.011 . 1 . . . . . 78 L CG . 52089 1 1013 . 1 . 1 78 78 LEU CD1 C 13 24.727 0.052 . 2 . . . . . 78 L CD1 . 52089 1 1014 . 1 . 1 78 78 LEU CD2 C 13 26.552 0.053 . 2 . . . . . 78 L CD2 . 52089 1 1015 . 1 . 1 78 78 LEU N N 15 127.413 0.032 . 1 . . . . . 78 L N . 52089 1 1016 . 1 . 1 79 79 ARG H H 1 8.707 0.003 . 1 . . . . . 79 R H . 52089 1 1017 . 1 . 1 79 79 ARG HA H 1 4.802 0.003 . 1 . . . . . 79 R HA . 52089 1 1018 . 1 . 1 79 79 ARG HB2 H 1 0.711 0.004 . 2 . . . . . 79 R HB2 . 52089 1 1019 . 1 . 1 79 79 ARG HB3 H 1 -0.114 0.004 . 2 . . . . . 79 R HB3 . 52089 1 1020 . 1 . 1 79 79 ARG HG2 H 1 1.253 0.004 . 2 . . . . . 79 R HG2 . 52089 1 1021 . 1 . 1 79 79 ARG HG3 H 1 0.929 0.008 . 2 . . . . . 79 R HG3 . 52089 1 1022 . 1 . 1 79 79 ARG HD2 H 1 3.026 0.004 . 2 . . . . . 79 R QD . 52089 1 1023 . 1 . 1 79 79 ARG HD3 H 1 3.026 0.004 . 2 . . . . . 79 R QD . 52089 1 1024 . 1 . 1 79 79 ARG HE H 1 7.416 0.002 . 1 . . . . . 79 R HE . 52089 1 1025 . 1 . 1 79 79 ARG C C 13 173.906 0.005 . 1 . . . . . 79 R C . 52089 1 1026 . 1 . 1 79 79 ARG CA C 13 52.234 0.083 . 1 . . . . . 79 R CA . 52089 1 1027 . 1 . 1 79 79 ARG CB C 13 30.619 0.099 . 1 . . . . . 79 R CB . 52089 1 1028 . 1 . 1 79 79 ARG CG C 13 25.266 0.055 . 1 . . . . . 79 R CG . 52089 1 1029 . 1 . 1 79 79 ARG CD C 13 41.066 0.059 . 1 . . . . . 79 R CD . 52089 1 1030 . 1 . 1 79 79 ARG CZ C 13 159.305 0.000 . 1 . . . . . 79 R CZ . 52089 1 1031 . 1 . 1 79 79 ARG N N 15 124.685 0.027 . 1 . . . . . 79 R N . 52089 1 1032 . 1 . 1 79 79 ARG NE N 15 82.181 0.020 . 1 . . . . . 79 R NE . 52089 1 1033 . 1 . 1 80 80 VAL H H 1 8.213 0.002 . 1 . . . . . 80 V H . 52089 1 1034 . 1 . 1 80 80 VAL HA H 1 4.822 0.004 . 1 . . . . . 80 V HA . 52089 1 1035 . 1 . 1 80 80 VAL HB H 1 1.735 0.005 . 1 . . . . . 80 V HB . 52089 1 1036 . 1 . 1 80 80 VAL HG11 H 1 0.713 0.003 . 2 . . . . . 80 V MG1 . 52089 1 1037 . 1 . 1 80 80 VAL HG12 H 1 0.713 0.003 . 2 . . . . . 80 V MG1 . 52089 1 1038 . 1 . 1 80 80 VAL HG13 H 1 0.713 0.003 . 2 . . . . . 80 V MG1 . 52089 1 1039 . 1 . 1 80 80 VAL HG21 H 1 0.674 0.003 . 2 . . . . . 80 V MG2 . 52089 1 1040 . 1 . 1 80 80 VAL HG22 H 1 0.674 0.003 . 2 . . . . . 80 V MG2 . 52089 1 1041 . 1 . 1 80 80 VAL HG23 H 1 0.674 0.003 . 2 . . . . . 80 V MG2 . 52089 1 1042 . 1 . 1 80 80 VAL C C 13 174.470 0.001 . 1 . . . . . 80 V C . 52089 1 1043 . 1 . 1 80 80 VAL CA C 13 60.853 0.067 . 1 . . . . . 80 V CA . 52089 1 1044 . 1 . 1 80 80 VAL CB C 13 35.047 0.051 . 1 . . . . . 80 V CB . 52089 1 1045 . 1 . 1 80 80 VAL CG1 C 13 20.085 0.076 . 2 . . . . . 80 V CG1 . 52089 1 1046 . 1 . 1 80 80 VAL CG2 C 13 21.921 0.063 . 2 . . . . . 80 V CG2 . 52089 1 1047 . 1 . 1 80 80 VAL N N 15 121.046 0.055 . 1 . . . . . 80 V N . 52089 1 1048 . 1 . 1 81 81 GLU H H 1 8.898 0.003 . 1 . . . . . 81 E H . 52089 1 1049 . 1 . 1 81 81 GLU HA H 1 4.761 0.007 . 1 . . . . . 81 E HA . 52089 1 1050 . 1 . 1 81 81 GLU HB2 H 1 1.964 0.003 . 2 . . . . . 81 E HB2 . 52089 1 1051 . 1 . 1 81 81 GLU HB3 H 1 1.899 0.004 . 2 . . . . . 81 E HB3 . 52089 1 1052 . 1 . 1 81 81 GLU HG2 H 1 2.142 0.005 . 2 . . . . . 81 E QG . 52089 1 1053 . 1 . 1 81 81 GLU HG3 H 1 2.142 0.005 . 2 . . . . . 81 E QG . 52089 1 1054 . 1 . 1 81 81 GLU C C 13 174.210 0.005 . 1 . . . . . 81 E C . 52089 1 1055 . 1 . 1 81 81 GLU CA C 13 53.965 0.068 . 1 . . . . . 81 E CA . 52089 1 1056 . 1 . 1 81 81 GLU CB C 13 34.345 0.057 . 1 . . . . . 81 E CB . 52089 1 1057 . 1 . 1 81 81 GLU CG C 13 35.998 0.052 . 1 . . . . . 81 E CG . 52089 1 1058 . 1 . 1 81 81 GLU N N 15 123.891 0.018 . 1 . . . . . 81 E N . 52089 1 1059 . 1 . 1 82 82 ASP H H 1 8.793 0.002 . 1 . . . . . 82 D H . 52089 1 1060 . 1 . 1 82 82 ASP HA H 1 4.644 0.005 . 1 . . . . . 82 D HA . 52089 1 1061 . 1 . 1 82 82 ASP HB2 H 1 2.875 0.006 . 2 . . . . . 82 D HB2 . 52089 1 1062 . 1 . 1 82 82 ASP HB3 H 1 2.513 0.007 . 2 . . . . . 82 D HB3 . 52089 1 1063 . 1 . 1 82 82 ASP C C 13 177.686 0.005 . 1 . . . . . 82 D C . 52089 1 1064 . 1 . 1 82 82 ASP CA C 13 52.257 0.026 . 1 . . . . . 82 D CA . 52089 1 1065 . 1 . 1 82 82 ASP CB C 13 40.722 0.099 . 1 . . . . . 82 D CB . 52089 1 1066 . 1 . 1 82 82 ASP N N 15 123.505 0.025 . 1 . . . . . 82 D N . 52089 1 1067 . 1 . 1 83 83 ILE H H 1 8.820 0.002 . 1 . . . . . 83 I H . 52089 1 1068 . 1 . 1 83 83 ILE HA H 1 4.206 0.003 . 1 . . . . . 83 I HA . 52089 1 1069 . 1 . 1 83 83 ILE HB H 1 2.065 0.003 . 1 . . . . . 83 I HB . 52089 1 1070 . 1 . 1 83 83 ILE HG12 H 1 1.221 0.004 . 2 . . . . . 83 I HG12 . 52089 1 1071 . 1 . 1 83 83 ILE HG13 H 1 0.968 0.003 . 2 . . . . . 83 I HG13 . 52089 1 1072 . 1 . 1 83 83 ILE HG21 H 1 0.848 0.002 . 1 . . . . . 83 I HG2# . 52089 1 1073 . 1 . 1 83 83 ILE HG22 H 1 0.848 0.002 . 1 . . . . . 83 I HG2# . 52089 1 1074 . 1 . 1 83 83 ILE HG23 H 1 0.848 0.002 . 1 . . . . . 83 I HG2# . 52089 1 1075 . 1 . 1 83 83 ILE HD11 H 1 0.697 0.002 . 1 . . . . . 83 I HD1# . 52089 1 1076 . 1 . 1 83 83 ILE HD12 H 1 0.697 0.002 . 1 . . . . . 83 I HD1# . 52089 1 1077 . 1 . 1 83 83 ILE HD13 H 1 0.697 0.002 . 1 . . . . . 83 I HD1# . 52089 1 1078 . 1 . 1 83 83 ILE C C 13 176.139 0.008 . 1 . . . . . 83 I C . 52089 1 1079 . 1 . 1 83 83 ILE CA C 13 62.147 0.067 . 1 . . . . . 83 I CA . 52089 1 1080 . 1 . 1 83 83 ILE CB C 13 37.295 0.076 . 1 . . . . . 83 I CB . 52089 1 1081 . 1 . 1 83 83 ILE CG1 C 13 26.384 0.047 . 1 . . . . . 83 I CG1 . 52089 1 1082 . 1 . 1 83 83 ILE CG2 C 13 18.742 0.063 . 1 . . . . . 83 I CG2 . 52089 1 1083 . 1 . 1 83 83 ILE CD1 C 13 14.016 0.030 . 1 . . . . . 83 I CD1 . 52089 1 1084 . 1 . 1 83 83 ILE N N 15 123.101 0.022 . 1 . . . . . 83 I N . 52089 1 1085 . 1 . 1 84 84 GLY H H 1 8.728 0.003 . 1 . . . . . 84 G H . 52089 1 1086 . 1 . 1 84 84 GLY HA2 H 1 4.301 0.005 . 2 . . . . . 84 G HA2 . 52089 1 1087 . 1 . 1 84 84 GLY HA3 H 1 3.415 0.002 . 2 . . . . . 84 G HA3 . 52089 1 1088 . 1 . 1 84 84 GLY C C 13 175.089 0.000 . 1 . . . . . 84 G C . 52089 1 1089 . 1 . 1 84 84 GLY CA C 13 45.194 0.029 . 1 . . . . . 84 G CA . 52089 1 1090 . 1 . 1 84 84 GLY N N 15 114.668 0.031 . 1 . . . . . 84 G N . 52089 1 1091 . 1 . 1 85 85 GLY HA2 H 1 3.657 0.010 . 2 . . . . . 85 G QA . 52089 1 1092 . 1 . 1 85 85 GLY HA3 H 1 3.657 0.010 . 2 . . . . . 85 G QA . 52089 1 1093 . 1 . 1 85 85 GLY C C 13 174.121 0.005 . 1 . . . . . 85 G C . 52089 1 1094 . 1 . 1 85 85 GLY CA C 13 46.916 0.060 . 1 . . . . . 85 G CA . 52089 1 1095 . 1 . 1 86 86 LYS H H 1 8.574 0.002 . 1 . . . . . 86 K H . 52089 1 1096 . 1 . 1 86 86 LYS HA H 1 3.105 0.004 . 1 . . . . . 86 K HA . 52089 1 1097 . 1 . 1 86 86 LYS HB2 H 1 2.132 0.008 . 2 . . . . . 86 K HB2 . 52089 1 1098 . 1 . 1 86 86 LYS HB3 H 1 1.630 0.004 . 2 . . . . . 86 K HB3 . 52089 1 1099 . 1 . 1 86 86 LYS HG2 H 1 1.288 0.005 . 2 . . . . . 86 K HG2 . 52089 1 1100 . 1 . 1 86 86 LYS HG3 H 1 1.210 0.006 . 2 . . . . . 86 K HG3 . 52089 1 1101 . 1 . 1 86 86 LYS HD2 H 1 1.615 0.004 . 2 . . . . . 86 K QD . 52089 1 1102 . 1 . 1 86 86 LYS HD3 H 1 1.615 0.004 . 2 . . . . . 86 K QD . 52089 1 1103 . 1 . 1 86 86 LYS HE2 H 1 2.955 0.001 . 2 . . . . . 86 K QE . 52089 1 1104 . 1 . 1 86 86 LYS HE3 H 1 2.955 0.001 . 2 . . . . . 86 K QE . 52089 1 1105 . 1 . 1 86 86 LYS C C 13 173.917 0.008 . 1 . . . . . 86 K C . 52089 1 1106 . 1 . 1 86 86 LYS CA C 13 56.943 0.031 . 1 . . . . . 86 K CA . 52089 1 1107 . 1 . 1 86 86 LYS CB C 13 29.257 0.142 . 1 . . . . . 86 K CB . 52089 1 1108 . 1 . 1 86 86 LYS CG C 13 25.280 0.064 . 1 . . . . . 86 K CG . 52089 1 1109 . 1 . 1 86 86 LYS CD C 13 29.968 0.080 . 1 . . . . . 86 K CD . 52089 1 1110 . 1 . 1 86 86 LYS CE C 13 42.542 0.058 . 1 . . . . . 86 K CE . 52089 1 1111 . 1 . 1 86 86 LYS N N 15 116.053 0.019 . 1 . . . . . 86 K N . 52089 1 1112 . 1 . 1 87 87 ASN H H 1 6.781 0.004 . 1 . . . . . 87 N H . 52089 1 1113 . 1 . 1 87 87 ASN HA H 1 4.342 0.004 . 1 . . . . . 87 N HA . 52089 1 1114 . 1 . 1 87 87 ASN HB2 H 1 2.442 0.003 . 2 . . . . . 87 N HB2 . 52089 1 1115 . 1 . 1 87 87 ASN HB3 H 1 2.154 0.004 . 2 . . . . . 87 N HB3 . 52089 1 1116 . 1 . 1 87 87 ASN HD21 H 1 7.346 0.002 . 2 . . . . . 87 N HD21 . 52089 1 1117 . 1 . 1 87 87 ASN HD22 H 1 6.621 0.001 . 2 . . . . . 87 N HD22 . 52089 1 1118 . 1 . 1 87 87 ASN C C 13 173.284 0.005 . 1 . . . . . 87 N C . 52089 1 1119 . 1 . 1 87 87 ASN CA C 13 52.581 0.039 . 1 . . . . . 87 N CA . 52089 1 1120 . 1 . 1 87 87 ASN CB C 13 41.317 0.050 . 1 . . . . . 87 N CB . 52089 1 1121 . 1 . 1 87 87 ASN CG C 13 176.833 0.013 . 1 . . . . . 87 N CG . 52089 1 1122 . 1 . 1 87 87 ASN N N 15 119.277 0.030 . 1 . . . . . 87 N N . 52089 1 1123 . 1 . 1 87 87 ASN ND2 N 15 112.699 0.008 . 1 . . . . . 87 N ND2 . 52089 1 1124 . 1 . 1 88 88 TYR H H 1 8.507 0.002 . 1 . . . . . 88 Y H . 52089 1 1125 . 1 . 1 88 88 TYR HA H 1 5.458 0.004 . 1 . . . . . 88 Y HA . 52089 1 1126 . 1 . 1 88 88 TYR HB2 H 1 2.670 0.004 . 2 . . . . . 88 Y HB2 . 52089 1 1127 . 1 . 1 88 88 TYR HB3 H 1 2.367 0.004 . 2 . . . . . 88 Y HB3 . 52089 1 1128 . 1 . 1 88 88 TYR HD1 H 1 6.785 0.004 . 3 . . . . . 88 Y HD# . 52089 1 1129 . 1 . 1 88 88 TYR HD2 H 1 6.785 0.004 . 3 . . . . . 88 Y HD# . 52089 1 1130 . 1 . 1 88 88 TYR HE1 H 1 6.436 0.003 . 3 . . . . . 88 Y HE# . 52089 1 1131 . 1 . 1 88 88 TYR HE2 H 1 6.436 0.003 . 3 . . . . . 88 Y HE# . 52089 1 1132 . 1 . 1 88 88 TYR C C 13 176.375 0.001 . 1 . . . . . 88 Y C . 52089 1 1133 . 1 . 1 88 88 TYR CA C 13 58.407 0.040 . 1 . . . . . 88 Y CA . 52089 1 1134 . 1 . 1 88 88 TYR CB C 13 41.389 0.049 . 1 . . . . . 88 Y CB . 52089 1 1135 . 1 . 1 88 88 TYR CD1 C 13 132.826 0.070 . 3 . . . . . 88 Y CD# . 52089 1 1136 . 1 . 1 88 88 TYR CD2 C 13 132.826 0.070 . 3 . . . . . 88 Y CD# . 52089 1 1137 . 1 . 1 88 88 TYR CE1 C 13 117.861 0.061 . 3 . . . . . 88 Y CE# . 52089 1 1138 . 1 . 1 88 88 TYR CE2 C 13 117.861 0.061 . 3 . . . . . 88 Y CE# . 52089 1 1139 . 1 . 1 88 88 TYR N N 15 119.982 0.024 . 1 . . . . . 88 Y N . 52089 1 1140 . 1 . 1 89 89 ARG H H 1 9.253 0.004 . 1 . . . . . 89 R H . 52089 1 1141 . 1 . 1 89 89 ARG HA H 1 4.816 0.004 . 1 . . . . . 89 R HA . 52089 1 1142 . 1 . 1 89 89 ARG HB2 H 1 1.791 0.005 . 2 . . . . . 89 R HB2 . 52089 1 1143 . 1 . 1 89 89 ARG HB3 H 1 1.770 0.007 . 2 . . . . . 89 R HB3 . 52089 1 1144 . 1 . 1 89 89 ARG HG2 H 1 1.616 0.003 . 2 . . . . . 89 R HG2 . 52089 1 1145 . 1 . 1 89 89 ARG HG3 H 1 1.489 0.005 . 2 . . . . . 89 R HG3 . 52089 1 1146 . 1 . 1 89 89 ARG HD2 H 1 3.097 0.005 . 2 . . . . . 89 R HD2 . 52089 1 1147 . 1 . 1 89 89 ARG HD3 H 1 3.063 0.004 . 2 . . . . . 89 R HD3 . 52089 1 1148 . 1 . 1 89 89 ARG C C 13 173.693 0.002 . 1 . . . . . 89 R C . 52089 1 1149 . 1 . 1 89 89 ARG CA C 13 54.414 0.062 . 1 . . . . . 89 R CA . 52089 1 1150 . 1 . 1 89 89 ARG CB C 13 34.268 0.045 . 1 . . . . . 89 R CB . 52089 1 1151 . 1 . 1 89 89 ARG CG C 13 27.778 0.106 . 1 . . . . . 89 R CG . 52089 1 1152 . 1 . 1 89 89 ARG CD C 13 43.475 0.037 . 1 . . . . . 89 R CD . 52089 1 1153 . 1 . 1 89 89 ARG N N 15 121.665 0.024 . 1 . . . . . 89 R N . 52089 1 1154 . 1 . 1 90 90 VAL H H 1 8.889 0.004 . 1 . . . . . 90 V H . 52089 1 1155 . 1 . 1 90 90 VAL HA H 1 5.125 0.003 . 1 . . . . . 90 V HA . 52089 1 1156 . 1 . 1 90 90 VAL HB H 1 1.897 0.004 . 1 . . . . . 90 V HB . 52089 1 1157 . 1 . 1 90 90 VAL HG11 H 1 0.924 0.003 . 2 . . . . . 90 V MG1 . 52089 1 1158 . 1 . 1 90 90 VAL HG12 H 1 0.924 0.003 . 2 . . . . . 90 V MG1 . 52089 1 1159 . 1 . 1 90 90 VAL HG13 H 1 0.924 0.003 . 2 . . . . . 90 V MG1 . 52089 1 1160 . 1 . 1 90 90 VAL HG21 H 1 0.819 0.003 . 2 . . . . . 90 V MG2 . 52089 1 1161 . 1 . 1 90 90 VAL HG22 H 1 0.819 0.003 . 2 . . . . . 90 V MG2 . 52089 1 1162 . 1 . 1 90 90 VAL HG23 H 1 0.819 0.003 . 2 . . . . . 90 V MG2 . 52089 1 1163 . 1 . 1 90 90 VAL C C 13 174.850 0.005 . 1 . . . . . 90 V C . 52089 1 1164 . 1 . 1 90 90 VAL CA C 13 60.597 0.041 . 1 . . . . . 90 V CA . 52089 1 1165 . 1 . 1 90 90 VAL CB C 13 34.244 0.049 . 1 . . . . . 90 V CB . 52089 1 1166 . 1 . 1 90 90 VAL CG1 C 13 21.663 0.076 . 2 . . . . . 90 V CG1 . 52089 1 1167 . 1 . 1 90 90 VAL CG2 C 13 21.025 0.093 . 2 . . . . . 90 V CG2 . 52089 1 1168 . 1 . 1 90 90 VAL N N 15 122.914 0.033 . 1 . . . . . 90 V N . 52089 1 1169 . 1 . 1 91 91 PHE H H 1 9.237 0.003 . 1 . . . . . 91 F H . 52089 1 1170 . 1 . 1 91 91 PHE HA H 1 4.773 0.004 . 1 . . . . . 91 F HA . 52089 1 1171 . 1 . 1 91 91 PHE HB2 H 1 3.195 0.005 . 2 . . . . . 91 F HB2 . 52089 1 1172 . 1 . 1 91 91 PHE HB3 H 1 3.027 0.009 . 2 . . . . . 91 F HB3 . 52089 1 1173 . 1 . 1 91 91 PHE HD1 H 1 6.830 0.004 . 3 . . . . . 91 F QD . 52089 1 1174 . 1 . 1 91 91 PHE HD2 H 1 6.830 0.004 . 3 . . . . . 91 F QD . 52089 1 1175 . 1 . 1 91 91 PHE HE1 H 1 7.030 0.003 . 3 . . . . . 91 F QE . 52089 1 1176 . 1 . 1 91 91 PHE HE2 H 1 7.030 0.003 . 3 . . . . . 91 F QE . 52089 1 1177 . 1 . 1 91 91 PHE HZ H 1 7.030 0.000 . 1 . . . . . 91 F HZ . 52089 1 1178 . 1 . 1 91 91 PHE C C 13 171.858 0.003 . 1 . . . . . 91 F C . 52089 1 1179 . 1 . 1 91 91 PHE CA C 13 56.188 0.068 . 1 . . . . . 91 F CA . 52089 1 1180 . 1 . 1 91 91 PHE CB C 13 38.957 0.024 . 1 . . . . . 91 F CB . 52089 1 1181 . 1 . 1 91 91 PHE CD1 C 13 132.855 0.052 . 3 . . . . . 91 F CD# . 52089 1 1182 . 1 . 1 91 91 PHE CD2 C 13 132.855 0.052 . 3 . . . . . 91 F CD# . 52089 1 1183 . 1 . 1 91 91 PHE CE1 C 13 130.979 0.000 . 3 . . . . . 91 F CE# . 52089 1 1184 . 1 . 1 91 91 PHE CE2 C 13 130.979 0.000 . 3 . . . . . 91 F CE# . 52089 1 1185 . 1 . 1 91 91 PHE CZ C 13 130.046 0.000 . 1 . . . . . 91 F CZ . 52089 1 1186 . 1 . 1 91 91 PHE N N 15 124.962 0.025 . 1 . . . . . 91 F N . 52089 1 1187 . 1 . 1 92 92 TYR H H 1 8.137 0.003 . 1 . . . . . 92 Y H . 52089 1 1188 . 1 . 1 92 92 TYR HA H 1 5.547 0.004 . 1 . . . . . 92 Y HA . 52089 1 1189 . 1 . 1 92 92 TYR HB2 H 1 2.835 0.005 . 2 . . . . . 92 Y HB2 . 52089 1 1190 . 1 . 1 92 92 TYR HB3 H 1 2.732 0.006 . 2 . . . . . 92 Y HB3 . 52089 1 1191 . 1 . 1 92 92 TYR HD1 H 1 6.757 0.005 . 3 . . . . . 92 Y HD# . 52089 1 1192 . 1 . 1 92 92 TYR HD2 H 1 6.757 0.005 . 3 . . . . . 92 Y HD# . 52089 1 1193 . 1 . 1 92 92 TYR HE1 H 1 6.597 0.003 . 3 . . . . . 92 Y HE# . 52089 1 1194 . 1 . 1 92 92 TYR HE2 H 1 6.597 0.003 . 3 . . . . . 92 Y HE# . 52089 1 1195 . 1 . 1 92 92 TYR C C 13 173.355 0.008 . 1 . . . . . 92 Y C . 52089 1 1196 . 1 . 1 92 92 TYR CA C 13 55.901 0.037 . 1 . . . . . 92 Y CA . 52089 1 1197 . 1 . 1 92 92 TYR CB C 13 41.150 0.047 . 1 . . . . . 92 Y CB . 52089 1 1198 . 1 . 1 92 92 TYR CD1 C 13 133.158 0.079 . 3 . . . . . 92 Y CD# . 52089 1 1199 . 1 . 1 92 92 TYR CD2 C 13 133.158 0.079 . 3 . . . . . 92 Y CD# . 52089 1 1200 . 1 . 1 92 92 TYR CE1 C 13 117.868 0.045 . 3 . . . . . 92 Y CE# . 52089 1 1201 . 1 . 1 92 92 TYR CE2 C 13 117.868 0.045 . 3 . . . . . 92 Y CE# . 52089 1 1202 . 1 . 1 92 92 TYR N N 15 114.495 0.035 . 1 . . . . . 92 Y N . 52089 1 1203 . 1 . 1 93 93 GLU H H 1 9.107 0.003 . 1 . . . . . 93 E H . 52089 1 1204 . 1 . 1 93 93 GLU HA H 1 4.832 0.004 . 1 . . . . . 93 E HA . 52089 1 1205 . 1 . 1 93 93 GLU HB2 H 1 2.070 0.006 . 2 . . . . . 93 E HB2 . 52089 1 1206 . 1 . 1 93 93 GLU HB3 H 1 1.976 0.003 . 2 . . . . . 93 E HB3 . 52089 1 1207 . 1 . 1 93 93 GLU HG2 H 1 2.234 0.005 . 2 . . . . . 93 E HG2 . 52089 1 1208 . 1 . 1 93 93 GLU HG3 H 1 2.149 0.003 . 2 . . . . . 93 E HG3 . 52089 1 1209 . 1 . 1 93 93 GLU C C 13 175.842 0.002 . 1 . . . . . 93 E C . 52089 1 1210 . 1 . 1 93 93 GLU CA C 13 54.139 0.048 . 1 . . . . . 93 E CA . 52089 1 1211 . 1 . 1 93 93 GLU CB C 13 33.655 0.068 . 1 . . . . . 93 E CB . 52089 1 1212 . 1 . 1 93 93 GLU CG C 13 35.974 0.055 . 1 . . . . . 93 E CG . 52089 1 1213 . 1 . 1 93 93 GLU N N 15 119.298 0.025 . 1 . . . . . 93 E N . 52089 1 1214 . 1 . 1 94 94 THR H H 1 8.699 0.007 . 1 . . . . . 94 T H . 52089 1 1215 . 1 . 1 94 94 THR HA H 1 4.642 0.004 . 1 . . . . . 94 T HA . 52089 1 1216 . 1 . 1 94 94 THR HB H 1 4.084 0.008 . 1 . . . . . 94 T HB . 52089 1 1217 . 1 . 1 94 94 THR HG21 H 1 1.097 0.012 . 1 . . . . . 94 T HG2# . 52089 1 1218 . 1 . 1 94 94 THR HG22 H 1 1.097 0.012 . 1 . . . . . 94 T HG2# . 52089 1 1219 . 1 . 1 94 94 THR HG23 H 1 1.097 0.012 . 1 . . . . . 94 T HG2# . 52089 1 1220 . 1 . 1 94 94 THR C C 13 173.879 0.002 . 1 . . . . . 94 T C . 52089 1 1221 . 1 . 1 94 94 THR CA C 13 61.760 0.062 . 1 . . . . . 94 T CA . 52089 1 1222 . 1 . 1 94 94 THR CB C 13 69.975 0.113 . 1 . . . . . 94 T CB . 52089 1 1223 . 1 . 1 94 94 THR CG2 C 13 21.532 0.006 . 1 . . . . . 94 T CG2 . 52089 1 1224 . 1 . 1 94 94 THR N N 15 116.130 0.022 . 1 . . . . . 94 T N . 52089 1 1225 . 1 . 1 95 95 ASN H H 1 8.349 0.003 . 1 . . . . . 95 N H . 52089 1 1226 . 1 . 1 95 95 ASN HA H 1 4.692 0.009 . 1 . . . . . 95 N HA . 52089 1 1227 . 1 . 1 95 95 ASN HB2 H 1 2.717 0.003 . 2 . . . . . 95 N HB2 . 52089 1 1228 . 1 . 1 95 95 ASN HB3 H 1 2.495 0.003 . 2 . . . . . 95 N HB3 . 52089 1 1229 . 1 . 1 95 95 ASN HD21 H 1 7.471 0.004 . 2 . . . . . 95 N HD21 . 52089 1 1230 . 1 . 1 95 95 ASN HD22 H 1 6.808 0.005 . 2 . . . . . 95 N HD22 . 52089 1 1231 . 1 . 1 95 95 ASN C C 13 174.445 0.003 . 1 . . . . . 95 N C . 52089 1 1232 . 1 . 1 95 95 ASN CA C 13 53.036 0.067 . 1 . . . . . 95 N CA . 52089 1 1233 . 1 . 1 95 95 ASN CB C 13 39.079 0.088 . 1 . . . . . 95 N CB . 52089 1 1234 . 1 . 1 95 95 ASN CG C 13 176.305 0.012 . 1 . . . . . 95 N CG . 52089 1 1235 . 1 . 1 95 95 ASN N N 15 122.255 0.021 . 1 . . . . . 95 N N . 52089 1 1236 . 1 . 1 95 95 ASN ND2 N 15 112.362 0.031 . 1 . . . . . 95 N ND2 . 52089 1 1237 . 1 . 1 96 96 LYS H H 1 8.261 0.006 . 1 . . . . . 96 K H . 52089 1 1238 . 1 . 1 96 96 LYS HA H 1 4.305 0.003 . 1 . . . . . 96 K HA . 52089 1 1239 . 1 . 1 96 96 LYS HB2 H 1 1.735 0.004 . 2 . . . . . 96 K HB2 . 52089 1 1240 . 1 . 1 96 96 LYS HB3 H 1 1.641 0.009 . 2 . . . . . 96 K HB3 . 52089 1 1241 . 1 . 1 96 96 LYS HG2 H 1 1.336 0.002 . 2 . . . . . 96 K HG2 . 52089 1 1242 . 1 . 1 96 96 LYS HG3 H 1 1.279 0.003 . 2 . . . . . 96 K HG3 . 52089 1 1243 . 1 . 1 96 96 LYS HD2 H 1 1.593 0.003 . 2 . . . . . 96 K QD . 52089 1 1244 . 1 . 1 96 96 LYS HD3 H 1 1.593 0.003 . 2 . . . . . 96 K QD . 52089 1 1245 . 1 . 1 96 96 LYS HE2 H 1 2.910 0.002 . 2 . . . . . 96 K QE . 52089 1 1246 . 1 . 1 96 96 LYS HE3 H 1 2.910 0.002 . 2 . . . . . 96 K QE . 52089 1 1247 . 1 . 1 96 96 LYS C C 13 175.906 0.001 . 1 . . . . . 96 K C . 52089 1 1248 . 1 . 1 96 96 LYS CA C 13 56.117 0.038 . 1 . . . . . 96 K CA . 52089 1 1249 . 1 . 1 96 96 LYS CB C 13 33.193 0.074 . 1 . . . . . 96 K CB . 52089 1 1250 . 1 . 1 96 96 LYS CG C 13 24.757 0.057 . 1 . . . . . 96 K CG . 52089 1 1251 . 1 . 1 96 96 LYS CD C 13 29.172 0.070 . 1 . . . . . 96 K CD . 52089 1 1252 . 1 . 1 96 96 LYS CE C 13 42.097 0.016 . 1 . . . . . 96 K CE . 52089 1 1253 . 1 . 1 96 96 LYS N N 15 122.464 0.048 . 1 . . . . . 96 K N . 52089 1 1254 . 1 . 1 97 97 LEU H H 1 8.287 0.002 . 1 . . . . . 97 L H . 52089 1 1255 . 1 . 1 97 97 LEU HA H 1 4.271 0.003 . 1 . . . . . 97 L HA . 52089 1 1256 . 1 . 1 97 97 LEU HB2 H 1 1.485 0.004 . 2 . . . . . 97 L HB2 . 52089 1 1257 . 1 . 1 97 97 LEU HB3 H 1 1.421 0.004 . 2 . . . . . 97 L HB3 . 52089 1 1258 . 1 . 1 97 97 LEU HG H 1 1.474 0.002 . 1 . . . . . 97 L HG . 52089 1 1259 . 1 . 1 97 97 LEU HD11 H 1 0.817 0.002 . 2 . . . . . 97 L MD1 . 52089 1 1260 . 1 . 1 97 97 LEU HD12 H 1 0.817 0.002 . 2 . . . . . 97 L MD1 . 52089 1 1261 . 1 . 1 97 97 LEU HD13 H 1 0.817 0.002 . 2 . . . . . 97 L MD1 . 52089 1 1262 . 1 . 1 97 97 LEU HD21 H 1 0.760 0.001 . 2 . . . . . 97 L MD2 . 52089 1 1263 . 1 . 1 97 97 LEU HD22 H 1 0.760 0.001 . 2 . . . . . 97 L MD2 . 52089 1 1264 . 1 . 1 97 97 LEU HD23 H 1 0.760 0.001 . 2 . . . . . 97 L MD2 . 52089 1 1265 . 1 . 1 97 97 LEU C C 13 176.924 0.007 . 1 . . . . . 97 L C . 52089 1 1266 . 1 . 1 97 97 LEU CA C 13 55.057 0.083 . 1 . . . . . 97 L CA . 52089 1 1267 . 1 . 1 97 97 LEU CB C 13 42.426 0.037 . 1 . . . . . 97 L CB . 52089 1 1268 . 1 . 1 97 97 LEU CG C 13 27.005 0.049 . 1 . . . . . 97 L CG . 52089 1 1269 . 1 . 1 97 97 LEU CD1 C 13 24.803 0.032 . 2 . . . . . 97 L CD1 . 52089 1 1270 . 1 . 1 97 97 LEU CD2 C 13 23.708 0.037 . 2 . . . . . 97 L CD2 . 52089 1 1271 . 1 . 1 97 97 LEU N N 15 124.265 0.025 . 1 . . . . . 97 L N . 52089 1 1272 . 1 . 1 98 98 GLU H H 1 8.393 0.004 . 1 . . . . . 98 E H . 52089 1 1273 . 1 . 1 98 98 GLU HA H 1 4.196 0.003 . 1 . . . . . 98 E HA . 52089 1 1274 . 1 . 1 98 98 GLU HB2 H 1 1.846 0.006 . 2 . . . . . 98 E HB2 . 52089 1 1275 . 1 . 1 98 98 GLU HB3 H 1 1.763 0.003 . 2 . . . . . 98 E HB3 . 52089 1 1276 . 1 . 1 98 98 GLU HG2 H 1 2.125 0.004 . 2 . . . . . 98 E HG2 . 52089 1 1277 . 1 . 1 98 98 GLU HG3 H 1 2.064 0.004 . 2 . . . . . 98 E HG3 . 52089 1 1278 . 1 . 1 98 98 GLU C C 13 175.946 0.006 . 1 . . . . . 98 E C . 52089 1 1279 . 1 . 1 98 98 GLU CA C 13 56.366 0.039 . 1 . . . . . 98 E CA . 52089 1 1280 . 1 . 1 98 98 GLU CB C 13 30.493 0.068 . 1 . . . . . 98 E CB . 52089 1 1281 . 1 . 1 98 98 GLU CG C 13 36.211 0.042 . 1 . . . . . 98 E CG . 52089 1 1282 . 1 . 1 98 98 GLU N N 15 122.075 0.020 . 1 . . . . . 98 E N . 52089 1 1283 . 1 . 1 99 99 HIS H H 1 8.182 0.007 . 1 . . . . . 99 H H . 52089 1 1284 . 1 . 1 99 99 HIS C C 13 175.176 0.004 . 1 . . . . . 99 H C . 52089 1 1285 . 1 . 1 99 99 HIS CA C 13 56.289 0.019 . 1 . . . . . 99 H CA . 52089 1 1286 . 1 . 1 99 99 HIS N N 15 120.446 0.029 . 1 . . . . . 99 H N . 52089 1 1287 . 1 . 1 103 103 HIS HA H 1 4.520 0.005 . 1 . . . . . 103 H HA . 52089 1 1288 . 1 . 1 103 103 HIS HB2 H 1 3.000 0.005 . 2 . . . . . 103 H HB2 . 52089 1 1289 . 1 . 1 103 103 HIS HB3 H 1 2.925 0.007 . 2 . . . . . 103 H HB3 . 52089 1 1290 . 1 . 1 103 103 HIS C C 13 174.243 0.001 . 1 . . . . . 103 H C . 52089 1 1291 . 1 . 1 103 103 HIS CA C 13 56.181 0.053 . 1 . . . . . 103 H CA . 52089 1 1292 . 1 . 1 103 103 HIS CB C 13 30.959 0.047 . 1 . . . . . 103 H CB . 52089 1 1293 . 1 . 1 104 104 HIS H H 1 7.843 0.005 . 1 . . . . . 104 H H . 52089 1 1294 . 1 . 1 104 104 HIS HA H 1 3.912 0.001 . 1 . . . . . 104 H HA . 52089 1 1295 . 1 . 1 104 104 HIS HB2 H 1 3.157 0.000 . 2 . . . . . 104 H HB2 . 52089 1 1296 . 1 . 1 104 104 HIS HB3 H 1 3.051 0.000 . 2 . . . . . 104 H HB3 . 52089 1 1297 . 1 . 1 104 104 HIS HD2 H 1 6.991 0.002 . 1 . . . . . 104 H HD2 . 52089 1 1298 . 1 . 1 104 104 HIS C C 13 179.773 0.001 . 1 . . . . . 104 H C . 52089 1 1299 . 1 . 1 104 104 HIS CA C 13 57.671 0.011 . 1 . . . . . 104 H CA . 52089 1 1300 . 1 . 1 104 104 HIS CB C 13 31.040 0.034 . 1 . . . . . 104 H CB . 52089 1 1301 . 1 . 1 104 104 HIS CD2 C 13 119.583 0.000 . 1 . . . . . 104 H CD2 . 52089 1 1302 . 1 . 1 104 104 HIS N N 15 125.983 0.023 . 1 . . . . . 104 H N . 52089 1 stop_ save_