data_51281 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51281 _Entry.Title ; Salp15 NMR backbone assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-14 _Entry.Accession_date 2022-01-14 _Entry.Last_release_date 2022-01-14 _Entry.Original_release_date 2022-01-14 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'NMR backbone assignment of the Salp15 protein from black-legged tick Ixodes scapularis' _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 Cecilia Persson . . . . 51281 2 Belen Chaves-Arquero . . . . 51281 3 Francisco Blanco . J. . . 51281 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51281 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 299 51281 '15N chemical shifts' 96 51281 '1H chemical shifts' 96 51281 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 . . 2022-03-22 . original BMRB . 51281 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID SP Q95WZ4 'Uniprot entry' 51281 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51281 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.3390/ijms23063134 _Citation.Full_citation . _Citation.Title ; Structural Analysis of the Black-Legged Tick Saliva Protein Salp15 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 6 _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 3134 _Citation.Page_last 3134 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Chaves-Arquero Belen . . . . 51281 1 2 Cecilia Persson . . . . 51281 1 3 Nekane Merino . . . . 51281 1 4 Julen Tomas-Cortazar . . . . 51281 1 5 Adriana Rojas . L. . . 51281 1 6 Juan Anguita . . . . 51281 1 7 Francisco Blanco . J. . . 51281 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'protein, tick, salp15, structure' 51281 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51281 _Assembly.ID 1 _Assembly.Name salp15 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12668.2 _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 salp15 1 $entity_1 . . yes native no no . . . 51281 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Immunosuppression 51281 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51281 _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 ; GAMGESGPTKADASTADKDT KKNNVQLRFPNYISNHQKLA LKLLKICKDSKSSHNSLSSR SSDVINDKYVDFKNCTFLCK HGNDVNVTLNLPEDTPCGPN GQTCAEKNKCVGHIPGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-4, -3, -2, -1, 23, ..., 135' _Entity.Polymer_author_seq_details ; The initial 4 residues are non-native ones. The first native residue is E5, which corresponds to residue number 23 in the sequence of the full-length protein. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12668.2 _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 Q95WZ4 . salp15 . . . . . . . . . . . . . . 51281 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Immunosuppression 51281 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 -4 GLY . 51281 1 2 -3 ALA . 51281 1 3 -2 MET . 51281 1 4 -1 GLY . 51281 1 5 23 GLU . 51281 1 6 24 SER . 51281 1 7 25 GLY . 51281 1 8 26 PRO . 51281 1 9 27 THR . 51281 1 10 28 LYS . 51281 1 11 29 ALA . 51281 1 12 30 ASP . 51281 1 13 31 ALA . 51281 1 14 32 SER . 51281 1 15 33 THR . 51281 1 16 34 ALA . 51281 1 17 35 ASP . 51281 1 18 36 LYS . 51281 1 19 37 ASP . 51281 1 20 38 THR . 51281 1 21 39 LYS . 51281 1 22 40 LYS . 51281 1 23 41 ASN . 51281 1 24 42 ASN . 51281 1 25 43 VAL . 51281 1 26 44 GLN . 51281 1 27 45 LEU . 51281 1 28 46 ARG . 51281 1 29 47 PHE . 51281 1 30 48 PRO . 51281 1 31 49 ASN . 51281 1 32 50 TYR . 51281 1 33 51 ILE . 51281 1 34 52 SER . 51281 1 35 53 ASN . 51281 1 36 54 HIS . 51281 1 37 55 GLN . 51281 1 38 56 LYS . 51281 1 39 57 LEU . 51281 1 40 58 ALA . 51281 1 41 59 LEU . 51281 1 42 60 LYS . 51281 1 43 61 LEU . 51281 1 44 62 LEU . 51281 1 45 63 LYS . 51281 1 46 64 ILE . 51281 1 47 65 CYS . 51281 1 48 66 LYS . 51281 1 49 67 ASP . 51281 1 50 68 SER . 51281 1 51 69 LYS . 51281 1 52 70 SER . 51281 1 53 71 SER . 51281 1 54 72 HIS . 51281 1 55 73 ASN . 51281 1 56 74 SER . 51281 1 57 75 LEU . 51281 1 58 76 SER . 51281 1 59 77 SER . 51281 1 60 78 ARG . 51281 1 61 79 SER . 51281 1 62 80 SER . 51281 1 63 81 ASP . 51281 1 64 82 VAL . 51281 1 65 83 ILE . 51281 1 66 84 ASN . 51281 1 67 85 ASP . 51281 1 68 86 LYS . 51281 1 69 87 TYR . 51281 1 70 88 VAL . 51281 1 71 89 ASP . 51281 1 72 90 PHE . 51281 1 73 91 LYS . 51281 1 74 92 ASN . 51281 1 75 93 CYS . 51281 1 76 94 THR . 51281 1 77 95 PHE . 51281 1 78 96 LEU . 51281 1 79 97 CYS . 51281 1 80 98 LYS . 51281 1 81 99 HIS . 51281 1 82 100 GLY . 51281 1 83 101 ASN . 51281 1 84 102 ASP . 51281 1 85 103 VAL . 51281 1 86 104 ASN . 51281 1 87 105 VAL . 51281 1 88 106 THR . 51281 1 89 107 LEU . 51281 1 90 108 ASN . 51281 1 91 109 LEU . 51281 1 92 110 PRO . 51281 1 93 111 GLU . 51281 1 94 112 ASP . 51281 1 95 113 THR . 51281 1 96 114 PRO . 51281 1 97 115 CYS . 51281 1 98 116 GLY . 51281 1 99 117 PRO . 51281 1 100 118 ASN . 51281 1 101 119 GLY . 51281 1 102 120 GLN . 51281 1 103 121 THR . 51281 1 104 122 CYS . 51281 1 105 123 ALA . 51281 1 106 124 GLU . 51281 1 107 125 LYS . 51281 1 108 126 ASN . 51281 1 109 127 LYS . 51281 1 110 128 CYS . 51281 1 111 129 VAL . 51281 1 112 130 GLY . 51281 1 113 131 HIS . 51281 1 114 132 ILE . 51281 1 115 133 PRO . 51281 1 116 134 GLY . 51281 1 117 135 CYS . 51281 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 51281 1 . ALA 2 2 51281 1 . MET 3 3 51281 1 . GLY 4 4 51281 1 . GLU 5 5 51281 1 . SER 6 6 51281 1 . GLY 7 7 51281 1 . PRO 8 8 51281 1 . THR 9 9 51281 1 . LYS 10 10 51281 1 . ALA 11 11 51281 1 . ASP 12 12 51281 1 . ALA 13 13 51281 1 . SER 14 14 51281 1 . THR 15 15 51281 1 . ALA 16 16 51281 1 . ASP 17 17 51281 1 . LYS 18 18 51281 1 . ASP 19 19 51281 1 . THR 20 20 51281 1 . LYS 21 21 51281 1 . LYS 22 22 51281 1 . ASN 23 23 51281 1 . ASN 24 24 51281 1 . VAL 25 25 51281 1 . GLN 26 26 51281 1 . LEU 27 27 51281 1 . ARG 28 28 51281 1 . PHE 29 29 51281 1 . PRO 30 30 51281 1 . ASN 31 31 51281 1 . TYR 32 32 51281 1 . ILE 33 33 51281 1 . SER 34 34 51281 1 . ASN 35 35 51281 1 . HIS 36 36 51281 1 . GLN 37 37 51281 1 . LYS 38 38 51281 1 . LEU 39 39 51281 1 . ALA 40 40 51281 1 . LEU 41 41 51281 1 . LYS 42 42 51281 1 . LEU 43 43 51281 1 . LEU 44 44 51281 1 . LYS 45 45 51281 1 . ILE 46 46 51281 1 . CYS 47 47 51281 1 . LYS 48 48 51281 1 . ASP 49 49 51281 1 . SER 50 50 51281 1 . LYS 51 51 51281 1 . SER 52 52 51281 1 . SER 53 53 51281 1 . HIS 54 54 51281 1 . ASN 55 55 51281 1 . SER 56 56 51281 1 . LEU 57 57 51281 1 . SER 58 58 51281 1 . SER 59 59 51281 1 . ARG 60 60 51281 1 . SER 61 61 51281 1 . SER 62 62 51281 1 . ASP 63 63 51281 1 . VAL 64 64 51281 1 . ILE 65 65 51281 1 . ASN 66 66 51281 1 . ASP 67 67 51281 1 . LYS 68 68 51281 1 . TYR 69 69 51281 1 . VAL 70 70 51281 1 . ASP 71 71 51281 1 . PHE 72 72 51281 1 . LYS 73 73 51281 1 . ASN 74 74 51281 1 . CYS 75 75 51281 1 . THR 76 76 51281 1 . PHE 77 77 51281 1 . LEU 78 78 51281 1 . CYS 79 79 51281 1 . LYS 80 80 51281 1 . HIS 81 81 51281 1 . GLY 82 82 51281 1 . ASN 83 83 51281 1 . ASP 84 84 51281 1 . VAL 85 85 51281 1 . ASN 86 86 51281 1 . VAL 87 87 51281 1 . THR 88 88 51281 1 . LEU 89 89 51281 1 . ASN 90 90 51281 1 . LEU 91 91 51281 1 . PRO 92 92 51281 1 . GLU 93 93 51281 1 . ASP 94 94 51281 1 . THR 95 95 51281 1 . PRO 96 96 51281 1 . CYS 97 97 51281 1 . GLY 98 98 51281 1 . PRO 99 99 51281 1 . ASN 100 100 51281 1 . GLY 101 101 51281 1 . GLN 102 102 51281 1 . THR 103 103 51281 1 . CYS 104 104 51281 1 . ALA 105 105 51281 1 . GLU 106 106 51281 1 . LYS 107 107 51281 1 . ASN 108 108 51281 1 . LYS 109 109 51281 1 . CYS 110 110 51281 1 . VAL 111 111 51281 1 . GLY 112 112 51281 1 . HIS 113 113 51281 1 . ILE 114 114 51281 1 . PRO 115 115 51281 1 . GLY 116 116 51281 1 . CYS 117 117 51281 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 51281 _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 . 6945 organism . 'Ixodes scapularis' 'black-legged tick' . . Eukaryota Metazoa Ixodes scapularis . . . . . . . . . . . . . 51281 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 51281 _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 B BL21(DE3) . plasmid . . pHIS-Parallel2 . . 'T7-promoter, ampicillin resistance, His-tag N-terminal fusion with Tev protease site' 51281 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51281 _Sample.ID 1 _Sample.Name salp15 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 salp15 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.14 . . mM 0.01 . . . 51281 1 2 D2O [U-2H] . . . . . . 5 . . % 1 . . . 51281 1 3 H2O 'natural abundance' . . . . . . 95 . . 5 1 . . . 51281 1 4 DSS 'natural abundance' . . . . . . 30 . . uM 3 . . . 51281 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 1 . . . 51281 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % 0.001 . . . 51281 1 7 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 5 . . . 51281 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 51281 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 0.75 mM 51281 1 pH 5.5 0.1 pH 51281 1 pressure 1 . atm 51281 1 temperature 298 0.1 K 51281 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51281 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51281 1 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 51281 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51281 _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 . . . . . . . . . . . . . . . . . 51281 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51281 1 3 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51281 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51281 1 5 '3D HNCOCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51281 1 6 '3D HNCOCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51281 1 7 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51281 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 51281 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name SALP15bmrb _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 carbon' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 51281 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 51281 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 51281 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 51281 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SALP15bmrb _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'Resolution of processed data' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 51281 1 4 '3D HNCA' . . . 51281 1 7 '3D HNCACB' . . . 51281 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51281 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA C C 13 177.800 0.1 . 1 . . . . . -3 A C . 51281 1 2 . 1 . 1 2 2 ALA CA C 13 52.500 0.1 . 1 . . . . . -3 A CA . 51281 1 3 . 1 . 1 2 2 ALA CB C 13 19.300 0.1 . 1 . . . . . -3 A CB . 51281 1 4 . 1 . 1 3 3 MET H H 1 8.500 0.01 . 1 . . . . . -2 M H . 51281 1 5 . 1 . 1 3 3 MET C C 13 176.800 0.1 . 1 . . . . . -2 M C . 51281 1 6 . 1 . 1 3 3 MET CA C 13 55.665 0.1 . 1 . . . . . -2 M CA . 51281 1 7 . 1 . 1 3 3 MET CB C 13 32.600 0.1 . 1 . . . . . -2 M CB . 51281 1 8 . 1 . 1 3 3 MET N N 15 119.800 0.05 . 1 . . . . . -2 M N . 51281 1 9 . 1 . 1 4 4 GLY H H 1 8.350 0.01 . 1 . . . . . -1 G H . 51281 1 10 . 1 . 1 4 4 GLY C C 13 174.100 0.1 . 1 . . . . . -1 G C . 51281 1 11 . 1 . 1 4 4 GLY CA C 13 45.244 0.1 . 1 . . . . . -1 G CA . 51281 1 12 . 1 . 1 4 4 GLY N N 15 110.400 0.05 . 1 . . . . . -1 G N . 51281 1 13 . 1 . 1 5 5 GLU H H 1 8.220 0.01 . 1 . . . . . 23 E H . 51281 1 14 . 1 . 1 5 5 GLU C C 13 176.600 0.1 . 1 . . . . . 23 E C . 51281 1 15 . 1 . 1 5 5 GLU CA C 13 56.411 0.1 . 1 . . . . . 23 E CA . 51281 1 16 . 1 . 1 5 5 GLU CB C 13 30.280 0.1 . 1 . . . . . 23 E CB . 51281 1 17 . 1 . 1 5 5 GLU N N 15 120.700 0.05 . 1 . . . . . 23 E N . 51281 1 18 . 1 . 1 6 6 SER H H 1 8.385 0.01 . 1 . . . . . 24 S H . 51281 1 19 . 1 . 1 6 6 SER C C 13 174.500 0.1 . 1 . . . . . 24 S C . 51281 1 20 . 1 . 1 6 6 SER CA C 13 58.300 0.1 . 1 . . . . . 24 S CA . 51281 1 21 . 1 . 1 6 6 SER CB C 13 63.975 0.1 . 1 . . . . . 24 S CB . 51281 1 22 . 1 . 1 6 6 SER N N 15 116.900 0.05 . 1 . . . . . 24 S N . 51281 1 23 . 1 . 1 7 7 GLY H H 1 8.170 0.01 . 1 . . . . . 25 G H . 51281 1 24 . 1 . 1 7 7 GLY C C 13 171.700 0.1 . 1 . . . . . 25 G C . 51281 1 25 . 1 . 1 7 7 GLY CA C 13 44.600 0.1 . 1 . . . . . 25 G CA . 51281 1 26 . 1 . 1 7 7 GLY N N 15 110.600 0.05 . 1 . . . . . 25 G N . 51281 1 27 . 1 . 1 8 8 PRO C C 13 177.300 0.1 . 1 . . . . . 26 P C . 51281 1 28 . 1 . 1 8 8 PRO CA C 13 63.156 0.1 . 1 . . . . . 26 P CA . 51281 1 29 . 1 . 1 8 8 PRO CB C 13 32.148 0.1 . 1 . . . . . 26 P CB . 51281 1 30 . 1 . 1 9 9 THR H H 1 8.240 0.01 . 1 . . . . . 27 T H . 51281 1 31 . 1 . 1 9 9 THR C C 13 174.500 0.1 . 1 . . . . . 27 T C . 51281 1 32 . 1 . 1 9 9 THR CA C 13 61.913 0.1 . 1 . . . . . 27 T CA . 51281 1 33 . 1 . 1 9 9 THR CB C 13 69.872 0.1 . 1 . . . . . 27 T CB . 51281 1 34 . 1 . 1 9 9 THR N N 15 114.900 0.05 . 1 . . . . . 27 T N . 51281 1 35 . 1 . 1 10 10 LYS H H 1 8.289 0.01 . 1 . . . . . 28 K H . 51281 1 36 . 1 . 1 10 10 LYS C C 13 176.200 0.1 . 1 . . . . . 28 K C . 51281 1 37 . 1 . 1 10 10 LYS CA C 13 56.197 0.1 . 1 . . . . . 28 K CA . 51281 1 38 . 1 . 1 10 10 LYS CB C 13 33.000 0.1 . 1 . . . . . 28 K CB . 51281 1 39 . 1 . 1 10 10 LYS N N 15 124.100 0.05 . 1 . . . . . 28 K N . 51281 1 40 . 1 . 1 11 11 ALA H H 1 8.296 0.01 . 1 . . . . . 29 A H . 51281 1 41 . 1 . 1 11 11 ALA C C 13 177.400 0.1 . 1 . . . . . 29 A C . 51281 1 42 . 1 . 1 11 11 ALA CA C 13 52.500 0.1 . 1 . . . . . 29 A CA . 51281 1 43 . 1 . 1 11 11 ALA CB C 13 19.318 0.1 . 1 . . . . . 29 A CB . 51281 1 44 . 1 . 1 11 11 ALA N N 15 125.700 0.05 . 1 . . . . . 29 A N . 51281 1 45 . 1 . 1 12 12 ASP H H 1 8.200 0.01 . 1 . . . . . 30 D H . 51281 1 46 . 1 . 1 12 12 ASP C C 13 176.100 0.1 . 1 . . . . . 30 D C . 51281 1 47 . 1 . 1 12 12 ASP CA C 13 54.097 0.1 . 1 . . . . . 30 D CA . 51281 1 48 . 1 . 1 12 12 ASP CB C 13 41.097 0.1 . 1 . . . . . 30 D CB . 51281 1 49 . 1 . 1 12 12 ASP N N 15 119.800 0.05 . 1 . . . . . 30 D N . 51281 1 50 . 1 . 1 13 13 ALA H H 1 8.197 0.01 . 1 . . . . . 31 A H . 51281 1 51 . 1 . 1 13 13 ALA C C 13 178.100 0.1 . 1 . . . . . 31 A C . 51281 1 52 . 1 . 1 13 13 ALA CA C 13 52.800 0.1 . 1 . . . . . 31 A CA . 51281 1 53 . 1 . 1 13 13 ALA CB C 13 19.091 0.1 . 1 . . . . . 31 A CB . 51281 1 54 . 1 . 1 13 13 ALA N N 15 124.700 0.05 . 1 . . . . . 31 A N . 51281 1 55 . 1 . 1 14 14 SER H H 1 8.340 0.01 . 1 . . . . . 32 S H . 51281 1 56 . 1 . 1 14 14 SER C C 13 175.200 0.1 . 1 . . . . . 32 S C . 51281 1 57 . 1 . 1 14 14 SER CA C 13 58.800 0.1 . 1 . . . . . 32 S CA . 51281 1 58 . 1 . 1 14 14 SER CB C 13 63.742 0.1 . 1 . . . . . 32 S CB . 51281 1 59 . 1 . 1 14 14 SER N N 15 114.900 0.05 . 1 . . . . . 32 S N . 51281 1 60 . 1 . 1 15 15 THR H H 1 8.010 0.01 . 1 . . . . . 33 T H . 51281 1 61 . 1 . 1 15 15 THR C C 13 174.600 0.1 . 1 . . . . . 33 T C . 51281 1 62 . 1 . 1 15 15 THR CA C 13 62.000 0.1 . 1 . . . . . 33 T CA . 51281 1 63 . 1 . 1 15 15 THR CB C 13 69.500 0.1 . 1 . . . . . 33 T CB . 51281 1 64 . 1 . 1 15 15 THR N N 15 115.300 0.05 . 1 . . . . . 33 T N . 51281 1 65 . 1 . 1 16 16 ALA H H 1 8.100 0.01 . 1 . . . . . 34 A H . 51281 1 66 . 1 . 1 16 16 ALA C C 13 177.700 0.1 . 1 . . . . . 34 A C . 51281 1 67 . 1 . 1 16 16 ALA CA C 13 52.788 0.1 . 1 . . . . . 34 A CA . 51281 1 68 . 1 . 1 16 16 ALA CB C 13 19.116 0.1 . 1 . . . . . 34 A CB . 51281 1 69 . 1 . 1 16 16 ALA N N 15 125.800 0.05 . 1 . . . . . 34 A N . 51281 1 70 . 1 . 1 17 17 ASP H H 1 8.193 0.01 . 1 . . . . . 35 D H . 51281 1 71 . 1 . 1 17 17 ASP C C 13 176.600 0.1 . 1 . . . . . 35 D C . 51281 1 72 . 1 . 1 17 17 ASP CA C 13 54.600 0.1 . 1 . . . . . 35 D CA . 51281 1 73 . 1 . 1 17 17 ASP CB C 13 41.000 0.1 . 1 . . . . . 35 D CB . 51281 1 74 . 1 . 1 17 17 ASP N N 15 119.300 0.05 . 1 . . . . . 35 D N . 51281 1 75 . 1 . 1 18 18 LYS H H 1 8.080 0.01 . 1 . . . . . 36 K H . 51281 1 76 . 1 . 1 18 18 LYS C C 13 176.600 0.1 . 1 . . . . . 36 K C . 51281 1 77 . 1 . 1 18 18 LYS CA C 13 56.800 0.1 . 1 . . . . . 36 K CA . 51281 1 78 . 1 . 1 18 18 LYS CB C 13 32.700 0.1 . 1 . . . . . 36 K CB . 51281 1 79 . 1 . 1 18 18 LYS N N 15 120.900 0.05 . 1 . . . . . 36 K N . 51281 1 80 . 1 . 1 19 19 ASP H H 1 8.240 0.01 . 1 . . . . . 37 D H . 51281 1 81 . 1 . 1 19 19 ASP C C 13 176.700 0.1 . 1 . . . . . 37 D C . 51281 1 82 . 1 . 1 19 19 ASP CA C 13 54.600 0.1 . 1 . . . . . 37 D CA . 51281 1 83 . 1 . 1 19 19 ASP CB C 13 41.100 0.1 . 1 . . . . . 37 D CB . 51281 1 84 . 1 . 1 19 19 ASP N N 15 120.600 0.05 . 1 . . . . . 37 D N . 51281 1 85 . 1 . 1 20 20 THR H H 1 7.980 0.01 . 1 . . . . . 38 T H . 51281 1 86 . 1 . 1 20 20 THR C C 13 175.100 0.1 . 1 . . . . . 38 T C . 51281 1 87 . 1 . 1 20 20 THR CA C 13 62.569 0.1 . 1 . . . . . 38 T CA . 51281 1 88 . 1 . 1 20 20 THR CB C 13 69.459 0.1 . 1 . . . . . 38 T CB . 51281 1 89 . 1 . 1 20 20 THR N N 15 114.700 0.05 . 1 . . . . . 38 T N . 51281 1 90 . 1 . 1 21 21 LYS H H 1 8.190 0.01 . 1 . . . . . 39 K H . 51281 1 91 . 1 . 1 21 21 LYS C C 13 176.800 0.1 . 1 . . . . . 39 K C . 51281 1 92 . 1 . 1 21 21 LYS CA C 13 56.700 0.1 . 1 . . . . . 39 K CA . 51281 1 93 . 1 . 1 21 21 LYS CB C 13 32.400 0.1 . 1 . . . . . 39 K CB . 51281 1 94 . 1 . 1 21 21 LYS N N 15 123.000 0.05 . 1 . . . . . 39 K N . 51281 1 95 . 1 . 1 22 22 LYS H H 1 8.060 0.01 . 1 . . . . . 40 K H . 51281 1 96 . 1 . 1 22 22 LYS C C 13 176.300 0.1 . 1 . . . . . 40 K C . 51281 1 97 . 1 . 1 22 22 LYS CA C 13 56.400 0.1 . 1 . . . . . 40 K CA . 51281 1 98 . 1 . 1 22 22 LYS CB C 13 32.900 0.1 . 1 . . . . . 40 K CB . 51281 1 99 . 1 . 1 22 22 LYS N N 15 121.300 0.05 . 1 . . . . . 40 K N . 51281 1 100 . 1 . 1 23 23 ASN H H 1 8.270 0.01 . 1 . . . . . 41 N H . 51281 1 101 . 1 . 1 23 23 ASN C C 13 174.800 0.1 . 1 . . . . . 41 N C . 51281 1 102 . 1 . 1 23 23 ASN CA C 13 53.200 0.1 . 1 . . . . . 41 N CA . 51281 1 103 . 1 . 1 23 23 ASN CB C 13 38.900 0.1 . 1 . . . . . 41 N CB . 51281 1 104 . 1 . 1 23 23 ASN N N 15 119.000 0.05 . 1 . . . . . 41 N N . 51281 1 105 . 1 . 1 24 24 ASN H H 1 8.280 0.01 . 1 . . . . . 42 N H . 51281 1 106 . 1 . 1 24 24 ASN C C 13 174.900 0.1 . 1 . . . . . 42 N C . 51281 1 107 . 1 . 1 24 24 ASN CA C 13 53.200 0.1 . 1 . . . . . 42 N CA . 51281 1 108 . 1 . 1 24 24 ASN CB C 13 38.800 0.1 . 1 . . . . . 42 N CB . 51281 1 109 . 1 . 1 24 24 ASN N N 15 119.500 0.05 . 1 . . . . . 42 N N . 51281 1 110 . 1 . 1 25 25 VAL H H 1 7.950 0.01 . 1 . . . . . 43 V H . 51281 1 111 . 1 . 1 25 25 VAL C C 13 175.600 0.1 . 1 . . . . . 43 V C . 51281 1 112 . 1 . 1 25 25 VAL CA C 13 62.439 0.1 . 1 . . . . . 43 V CA . 51281 1 113 . 1 . 1 25 25 VAL CB C 13 32.650 0.1 . 1 . . . . . 43 V CB . 51281 1 114 . 1 . 1 25 25 VAL N N 15 120.300 0.05 . 1 . . . . . 43 V N . 51281 1 115 . 1 . 1 26 26 GLN H H 1 8.305 0.01 . 1 . . . . . 44 Q H . 51281 1 116 . 1 . 1 26 26 GLN C C 13 175.400 0.1 . 1 . . . . . 44 Q C . 51281 1 117 . 1 . 1 26 26 GLN CA C 13 55.421 0.1 . 1 . . . . . 44 Q CA . 51281 1 118 . 1 . 1 26 26 GLN CB C 13 29.613 0.1 . 1 . . . . . 44 Q CB . 51281 1 119 . 1 . 1 26 26 GLN N N 15 124.600 0.05 . 1 . . . . . 44 Q N . 51281 1 120 . 1 . 1 27 27 LEU CA C 13 54.269 0.1 . 1 . . . . . 45 L CA . 51281 1 121 . 1 . 1 27 27 LEU CB C 13 42.342 0.1 . 1 . . . . . 45 L CB . 51281 1 122 . 1 . 1 31 31 ASN H H 1 8.885 0.01 . 1 . . . . . 49 N H . 51281 1 123 . 1 . 1 31 31 ASN C C 13 175.500 0.1 . 1 . . . . . 49 N C . 51281 1 124 . 1 . 1 31 31 ASN CA C 13 54.800 0.1 . 1 . . . . . 49 N CA . 51281 1 125 . 1 . 1 31 31 ASN CB C 13 37.200 0.1 . 1 . . . . . 49 N CB . 51281 1 126 . 1 . 1 31 31 ASN N N 15 119.783 0.05 . 1 . . . . . 49 N N . 51281 1 127 . 1 . 1 32 32 TYR H H 1 6.170 0.01 . 1 . . . . . 50 Y H . 51281 1 128 . 1 . 1 32 32 TYR C C 13 175.300 0.1 . 1 . . . . . 50 Y C . 51281 1 129 . 1 . 1 32 32 TYR CA C 13 56.077 0.1 . 1 . . . . . 50 Y CA . 51281 1 130 . 1 . 1 32 32 TYR CB C 13 36.167 0.1 . 1 . . . . . 50 Y CB . 51281 1 131 . 1 . 1 32 32 TYR N N 15 111.200 0.05 . 1 . . . . . 50 Y N . 51281 1 132 . 1 . 1 33 33 ILE H H 1 7.160 0.01 . 1 . . . . . 51 I H . 51281 1 133 . 1 . 1 33 33 ILE C C 13 175.300 0.1 . 1 . . . . . 51 I C . 51281 1 134 . 1 . 1 33 33 ILE CA C 13 58.400 0.1 . 1 . . . . . 51 I CA . 51281 1 135 . 1 . 1 33 33 ILE CB C 13 35.300 0.1 . 1 . . . . . 51 I CB . 51281 1 136 . 1 . 1 33 33 ILE N N 15 124.100 0.05 . 1 . . . . . 51 I N . 51281 1 137 . 1 . 1 34 34 SER H H 1 8.580 0.01 . 1 . . . . . 52 S H . 51281 1 138 . 1 . 1 34 34 SER CA C 13 60.406 0.1 . 1 . . . . . 52 S CA . 51281 1 139 . 1 . 1 34 34 SER CB C 13 63.410 0.1 . 1 . . . . . 52 S CB . 51281 1 140 . 1 . 1 34 34 SER N N 15 122.600 0.05 . 1 . . . . . 52 S N . 51281 1 141 . 1 . 1 35 35 ASN H H 1 7.799 0.01 . 1 . . . . . 53 N H . 51281 1 142 . 1 . 1 35 35 ASN CA C 13 52.208 0.1 . 1 . . . . . 53 N CA . 51281 1 143 . 1 . 1 35 35 ASN CB C 13 38.634 0.1 . 1 . . . . . 53 N CB . 51281 1 144 . 1 . 1 35 35 ASN N N 15 117.802 0.05 . 1 . . . . . 53 N N . 51281 1 145 . 1 . 1 36 36 HIS CA C 13 59.100 0.1 . 1 . . . . . 54 H CA . 51281 1 146 . 1 . 1 36 36 HIS CB C 13 31.829 0.1 . 1 . . . . . 54 H CB . 51281 1 147 . 1 . 1 37 37 GLN H H 1 8.650 0.01 . 1 . . . . . 55 Q H . 51281 1 148 . 1 . 1 37 37 GLN C C 13 178.100 0.1 . 1 . . . . . 55 Q C . 51281 1 149 . 1 . 1 37 37 GLN CA C 13 59.200 0.1 . 1 . . . . . 55 Q CA . 51281 1 150 . 1 . 1 37 37 GLN CB C 13 28.000 0.1 . 1 . . . . . 55 Q CB . 51281 1 151 . 1 . 1 37 37 GLN N N 15 119.100 0.05 . 1 . . . . . 55 Q N . 51281 1 152 . 1 . 1 38 38 LYS H H 1 7.813 0.01 . 1 . . . . . 56 K H . 51281 1 153 . 1 . 1 38 38 LYS C C 13 179.500 0.1 . 1 . . . . . 56 K C . 51281 1 154 . 1 . 1 38 38 LYS CA C 13 59.500 0.1 . 1 . . . . . 56 K CA . 51281 1 155 . 1 . 1 38 38 LYS CB C 13 32.650 0.1 . 1 . . . . . 56 K CB . 51281 1 156 . 1 . 1 38 38 LYS N N 15 118.800 0.05 . 1 . . . . . 56 K N . 51281 1 157 . 1 . 1 39 39 LEU H H 1 7.224 0.01 . 1 . . . . . 57 L H . 51281 1 158 . 1 . 1 39 39 LEU C C 13 177.900 0.1 . 1 . . . . . 57 L C . 51281 1 159 . 1 . 1 39 39 LEU CA C 13 57.700 0.1 . 1 . . . . . 57 L CA . 51281 1 160 . 1 . 1 39 39 LEU CB C 13 40.300 0.1 . 1 . . . . . 57 L CB . 51281 1 161 . 1 . 1 39 39 LEU N N 15 119.100 0.05 . 1 . . . . . 57 L N . 51281 1 162 . 1 . 1 40 40 ALA H H 1 8.454 0.01 . 1 . . . . . 58 A H . 51281 1 163 . 1 . 1 40 40 ALA C C 13 180.000 0.1 . 1 . . . . . 58 A C . 51281 1 164 . 1 . 1 40 40 ALA CA C 13 56.307 0.1 . 1 . . . . . 58 A CA . 51281 1 165 . 1 . 1 40 40 ALA CB C 13 17.990 0.1 . 1 . . . . . 58 A CB . 51281 1 166 . 1 . 1 40 40 ALA N N 15 121.100 0.05 . 1 . . . . . 58 A N . 51281 1 167 . 1 . 1 41 41 LEU H H 1 8.120 0.01 . 1 . . . . . 59 L H . 51281 1 168 . 1 . 1 41 41 LEU C C 13 179.800 0.1 . 1 . . . . . 59 L C . 51281 1 169 . 1 . 1 41 41 LEU CA C 13 57.800 0.1 . 1 . . . . . 59 L CA . 51281 1 170 . 1 . 1 41 41 LEU CB C 13 41.800 0.1 . 1 . . . . . 59 L CB . 51281 1 171 . 1 . 1 41 41 LEU N N 15 117.000 0.05 . 1 . . . . . 59 L N . 51281 1 172 . 1 . 1 42 42 LYS H H 1 7.600 0.01 . 1 . . . . . 60 K H . 51281 1 173 . 1 . 1 42 42 LYS C C 13 179.000 0.1 . 1 . . . . . 60 K C . 51281 1 174 . 1 . 1 42 42 LYS CA C 13 59.500 0.1 . 1 . . . . . 60 K CA . 51281 1 175 . 1 . 1 42 42 LYS CB C 13 32.300 0.1 . 1 . . . . . 60 K CB . 51281 1 176 . 1 . 1 42 42 LYS N N 15 121.900 0.05 . 1 . . . . . 60 K N . 51281 1 177 . 1 . 1 43 43 LEU H H 1 8.156 0.01 . 1 . . . . . 61 L H . 51281 1 178 . 1 . 1 43 43 LEU C C 13 178.700 0.1 . 1 . . . . . 61 L C . 51281 1 179 . 1 . 1 43 43 LEU CA C 13 57.390 0.1 . 1 . . . . . 61 L CA . 51281 1 180 . 1 . 1 43 43 LEU CB C 13 38.800 0.1 . 1 . . . . . 61 L CB . 51281 1 181 . 1 . 1 43 43 LEU N N 15 117.400 0.05 . 1 . . . . . 61 L N . 51281 1 182 . 1 . 1 44 44 LEU H H 1 8.090 0.01 . 1 . . . . . 62 L H . 51281 1 183 . 1 . 1 44 44 LEU C C 13 178.800 0.1 . 1 . . . . . 62 L C . 51281 1 184 . 1 . 1 44 44 LEU CA C 13 58.300 0.1 . 1 . . . . . 62 L CA . 51281 1 185 . 1 . 1 44 44 LEU CB C 13 41.800 0.1 . 1 . . . . . 62 L CB . 51281 1 186 . 1 . 1 44 44 LEU N N 15 120.100 0.05 . 1 . . . . . 62 L N . 51281 1 187 . 1 . 1 45 45 LYS H H 1 7.620 0.01 . 1 . . . . . 63 K H . 51281 1 188 . 1 . 1 45 45 LYS C C 13 177.900 0.1 . 1 . . . . . 63 K C . 51281 1 189 . 1 . 1 45 45 LYS CA C 13 59.700 0.1 . 1 . . . . . 63 K CA . 51281 1 190 . 1 . 1 45 45 LYS CB C 13 32.100 0.1 . 1 . . . . . 63 K CB . 51281 1 191 . 1 . 1 45 45 LYS N N 15 120.500 0.05 . 1 . . . . . 63 K N . 51281 1 192 . 1 . 1 46 46 ILE H H 1 7.960 0.01 . 1 . . . . . 64 I H . 51281 1 193 . 1 . 1 46 46 ILE C C 13 179.400 0.1 . 1 . . . . . 64 I C . 51281 1 194 . 1 . 1 46 46 ILE CA C 13 65.400 0.1 . 1 . . . . . 64 I CA . 51281 1 195 . 1 . 1 46 46 ILE CB C 13 38.900 0.1 . 1 . . . . . 64 I CB . 51281 1 196 . 1 . 1 46 46 ILE N N 15 119.600 0.05 . 1 . . . . . 64 I N . 51281 1 197 . 1 . 1 47 47 CYS H H 1 8.590 0.01 . 1 . . . . . 65 C H . 51281 1 198 . 1 . 1 47 47 CYS C C 13 177.300 0.1 . 1 . . . . . 65 C C . 51281 1 199 . 1 . 1 47 47 CYS CA C 13 56.700 0.1 . 1 . . . . . 65 C CA . 51281 1 200 . 1 . 1 47 47 CYS CB C 13 35.200 0.1 . 1 . . . . . 65 C CB . 51281 1 201 . 1 . 1 47 47 CYS N N 15 117.100 0.05 . 1 . . . . . 65 C N . 51281 1 202 . 1 . 1 48 48 LYS H H 1 8.950 0.01 . 1 . . . . . 66 K H . 51281 1 203 . 1 . 1 48 48 LYS C C 13 179.000 0.1 . 1 . . . . . 66 K C . 51281 1 204 . 1 . 1 48 48 LYS CA C 13 60.300 0.1 . 1 . . . . . 66 K CA . 51281 1 205 . 1 . 1 48 48 LYS CB C 13 32.200 0.1 . 1 . . . . . 66 K CB . 51281 1 206 . 1 . 1 48 48 LYS N N 15 123.000 0.05 . 1 . . . . . 66 K N . 51281 1 207 . 1 . 1 49 49 ASP H H 1 8.530 0.01 . 1 . . . . . 67 D H . 51281 1 208 . 1 . 1 49 49 ASP C C 13 177.600 0.1 . 1 . . . . . 67 D C . 51281 1 209 . 1 . 1 49 49 ASP CA C 13 56.200 0.1 . 1 . . . . . 67 D CA . 51281 1 210 . 1 . 1 49 49 ASP CB C 13 40.100 0.1 . 1 . . . . . 67 D CB . 51281 1 211 . 1 . 1 49 49 ASP N N 15 118.800 0.05 . 1 . . . . . 67 D N . 51281 1 212 . 1 . 1 50 50 SER H H 1 7.730 0.01 . 1 . . . . . 68 S H . 51281 1 213 . 1 . 1 50 50 SER C C 13 174.900 0.1 . 1 . . . . . 68 S C . 51281 1 214 . 1 . 1 50 50 SER CA C 13 59.935 0.1 . 1 . . . . . 68 S CA . 51281 1 215 . 1 . 1 50 50 SER CB C 13 63.983 0.1 . 1 . . . . . 68 S CB . 51281 1 216 . 1 . 1 50 50 SER N N 15 115.500 0.05 . 1 . . . . . 68 S N . 51281 1 217 . 1 . 1 51 51 LYS H H 1 7.620 0.01 . 1 . . . . . 69 K H . 51281 1 218 . 1 . 1 51 51 LYS C C 13 176.600 0.1 . 1 . . . . . 69 K C . 51281 1 219 . 1 . 1 51 51 LYS CA C 13 56.816 0.1 . 1 . . . . . 69 K CA . 51281 1 220 . 1 . 1 51 51 LYS CB C 13 32.826 0.1 . 1 . . . . . 69 K CB . 51281 1 221 . 1 . 1 51 51 LYS N N 15 122.200 0.05 . 1 . . . . . 69 K N . 51281 1 222 . 1 . 1 52 52 SER H H 1 8.140 0.01 . 1 . . . . . 70 S H . 51281 1 223 . 1 . 1 52 52 SER C C 13 175.000 0.1 . 1 . . . . . 70 S C . 51281 1 224 . 1 . 1 52 52 SER CA C 13 58.800 0.1 . 1 . . . . . 70 S CA . 51281 1 225 . 1 . 1 52 52 SER CB C 13 63.700 0.1 . 1 . . . . . 70 S CB . 51281 1 226 . 1 . 1 52 52 SER N N 15 116.100 0.05 . 1 . . . . . 70 S N . 51281 1 227 . 1 . 1 53 53 SER H H 1 8.120 0.01 . 1 . . . . . 71 S H . 51281 1 228 . 1 . 1 53 53 SER C C 13 174.400 0.1 . 1 . . . . . 71 S C . 51281 1 229 . 1 . 1 53 53 SER CA C 13 58.700 0.1 . 1 . . . . . 71 S CA . 51281 1 230 . 1 . 1 53 53 SER CB C 13 63.600 0.1 . 1 . . . . . 71 S CB . 51281 1 231 . 1 . 1 53 53 SER N N 15 116.900 0.05 . 1 . . . . . 71 S N . 51281 1 232 . 1 . 1 55 55 ASN C C 13 175.200 0.1 . 1 . . . . . 73 N C . 51281 1 233 . 1 . 1 55 55 ASN CA C 13 53.331 0.1 . 1 . . . . . 73 N CA . 51281 1 234 . 1 . 1 55 55 ASN CB C 13 38.800 0.1 . 1 . . . . . 73 N CB . 51281 1 235 . 1 . 1 56 56 SER H H 1 8.270 0.01 . 1 . . . . . 74 S H . 51281 1 236 . 1 . 1 56 56 SER C C 13 174.800 0.1 . 1 . . . . . 74 S C . 51281 1 237 . 1 . 1 56 56 SER CA C 13 58.600 0.1 . 1 . . . . . 74 S CA . 51281 1 238 . 1 . 1 56 56 SER CB C 13 63.700 0.1 . 1 . . . . . 74 S CB . 51281 1 239 . 1 . 1 56 56 SER N N 15 116.100 0.05 . 1 . . . . . 74 S N . 51281 1 240 . 1 . 1 57 57 LEU H H 1 8.235 0.01 . 1 . . . . . 75 L H . 51281 1 241 . 1 . 1 57 57 LEU C C 13 177.700 0.1 . 1 . . . . . 75 L C . 51281 1 242 . 1 . 1 57 57 LEU CA C 13 55.541 0.1 . 1 . . . . . 75 L CA . 51281 1 243 . 1 . 1 57 57 LEU CB C 13 42.100 0.1 . 1 . . . . . 75 L CB . 51281 1 244 . 1 . 1 57 57 LEU N N 15 123.500 0.05 . 1 . . . . . 75 L N . 51281 1 245 . 1 . 1 58 58 SER H H 1 8.139 0.01 . 1 . . . . . 76 S H . 51281 1 246 . 1 . 1 58 58 SER C C 13 174.700 0.1 . 1 . . . . . 76 S C . 51281 1 247 . 1 . 1 58 58 SER CA C 13 58.500 0.1 . 1 . . . . . 76 S CA . 51281 1 248 . 1 . 1 58 58 SER CB C 13 63.800 0.1 . 1 . . . . . 76 S CB . 51281 1 249 . 1 . 1 58 58 SER N N 15 115.600 0.05 . 1 . . . . . 76 S N . 51281 1 250 . 1 . 1 59 59 SER H H 1 8.170 0.01 . 1 . . . . . 77 S H . 51281 1 251 . 1 . 1 59 59 SER C C 13 174.500 0.1 . 1 . . . . . 77 S C . 51281 1 252 . 1 . 1 59 59 SER CA C 13 58.500 0.1 . 1 . . . . . 77 S CA . 51281 1 253 . 1 . 1 59 59 SER CB C 13 63.800 0.1 . 1 . . . . . 77 S CB . 51281 1 254 . 1 . 1 59 59 SER N N 15 117.600 0.05 . 1 . . . . . 77 S N . 51281 1 255 . 1 . 1 60 60 ARG H H 1 8.280 0.01 . 1 . . . . . 78 R H . 51281 1 256 . 1 . 1 60 60 ARG C C 13 176.500 0.1 . 1 . . . . . 78 R C . 51281 1 257 . 1 . 1 60 60 ARG CA C 13 56.100 0.1 . 1 . . . . . 78 R CA . 51281 1 258 . 1 . 1 60 60 ARG CB C 13 30.600 0.1 . 1 . . . . . 78 R CB . 51281 1 259 . 1 . 1 60 60 ARG N N 15 122.400 0.05 . 1 . . . . . 78 R N . 51281 1 260 . 1 . 1 61 61 SER H H 1 8.230 0.01 . 1 . . . . . 79 S H . 51281 1 261 . 1 . 1 61 61 SER C C 13 174.500 0.1 . 1 . . . . . 79 S C . 51281 1 262 . 1 . 1 61 61 SER CA C 13 58.600 0.1 . 1 . . . . . 79 S CA . 51281 1 263 . 1 . 1 61 61 SER CB C 13 63.800 0.1 . 1 . . . . . 79 S CB . 51281 1 264 . 1 . 1 61 61 SER N N 15 116.800 0.05 . 1 . . . . . 79 S N . 51281 1 265 . 1 . 1 62 62 SER H H 1 8.250 0.01 . 1 . . . . . 80 S H . 51281 1 266 . 1 . 1 62 62 SER C C 13 174.000 0.1 . 1 . . . . . 80 S C . 51281 1 267 . 1 . 1 62 62 SER CA C 13 58.300 0.1 . 1 . . . . . 80 S CA . 51281 1 268 . 1 . 1 62 62 SER CB C 13 63.800 0.1 . 1 . . . . . 80 S CB . 51281 1 269 . 1 . 1 62 62 SER N N 15 117.100 0.05 . 1 . . . . . 80 S N . 51281 1 270 . 1 . 1 63 63 ASP H H 1 8.130 0.01 . 1 . . . . . 81 D H . 51281 1 271 . 1 . 1 63 63 ASP C C 13 175.300 0.1 . 1 . . . . . 81 D C . 51281 1 272 . 1 . 1 63 63 ASP CA C 13 54.400 0.1 . 1 . . . . . 81 D CA . 51281 1 273 . 1 . 1 63 63 ASP CB C 13 41.979 0.1 . 1 . . . . . 81 D CB . 51281 1 274 . 1 . 1 63 63 ASP N N 15 122.900 0.05 . 1 . . . . . 81 D N . 51281 1 275 . 1 . 1 64 64 VAL H H 1 7.980 0.01 . 1 . . . . . 82 V H . 51281 1 276 . 1 . 1 64 64 VAL C C 13 175.300 0.1 . 1 . . . . . 82 V C . 51281 1 277 . 1 . 1 64 64 VAL CA C 13 61.707 0.1 . 1 . . . . . 82 V CA . 51281 1 278 . 1 . 1 64 64 VAL CB C 13 34.673 0.1 . 1 . . . . . 82 V CB . 51281 1 279 . 1 . 1 64 64 VAL N N 15 117.900 0.05 . 1 . . . . . 82 V N . 51281 1 280 . 1 . 1 65 65 ILE H H 1 8.200 0.01 . 1 . . . . . 83 I H . 51281 1 281 . 1 . 1 65 65 ILE C C 13 174.600 0.1 . 1 . . . . . 83 I C . 51281 1 282 . 1 . 1 65 65 ILE CA C 13 59.200 0.1 . 1 . . . . . 83 I CA . 51281 1 283 . 1 . 1 65 65 ILE CB C 13 38.979 0.1 . 1 . . . . . 83 I CB . 51281 1 284 . 1 . 1 65 65 ILE N N 15 121.900 0.05 . 1 . . . . . 83 I N . 51281 1 285 . 1 . 1 68 68 LYS C C 13 177.045 0.1 . 1 . . . . . 86 K C . 51281 1 286 . 1 . 1 69 69 TYR H H 1 7.641 0.01 . 1 . . . . . 87 Y H . 51281 1 287 . 1 . 1 69 69 TYR CA C 13 56.954 0.1 . 1 . . . . . 87 Y CA . 51281 1 288 . 1 . 1 69 69 TYR CB C 13 38.864 0.1 . 1 . . . . . 87 Y CB . 51281 1 289 . 1 . 1 69 69 TYR N N 15 116.303 0.05 . 1 . . . . . 87 Y N . 51281 1 290 . 1 . 1 70 70 VAL H H 1 7.141 0.01 . 1 . . . . . 88 V H . 51281 1 291 . 1 . 1 70 70 VAL CA C 13 63.224 0.1 . 1 . . . . . 88 V CA . 51281 1 292 . 1 . 1 70 70 VAL CB C 13 31.656 0.1 . 1 . . . . . 88 V CB . 51281 1 293 . 1 . 1 70 70 VAL N N 15 120.432 0.05 . 1 . . . . . 88 V N . 51281 1 294 . 1 . 1 71 71 ASP H H 1 9.062 0.01 . 1 . . . . . 89 D H . 51281 1 295 . 1 . 1 71 71 ASP CA C 13 52.597 0.1 . 1 . . . . . 89 D CA . 51281 1 296 . 1 . 1 71 71 ASP CB C 13 42.193 0.1 . 1 . . . . . 89 D CB . 51281 1 297 . 1 . 1 71 71 ASP N N 15 129.147 0.05 . 1 . . . . . 89 D N . 51281 1 298 . 1 . 1 72 72 PHE H H 1 8.943 0.01 . 1 . . . . . 90 F H . 51281 1 299 . 1 . 1 72 72 PHE C C 13 172.900 0.1 . 1 . . . . . 90 F C . 51281 1 300 . 1 . 1 72 72 PHE CA C 13 60.312 0.1 . 1 . . . . . 90 F CA . 51281 1 301 . 1 . 1 72 72 PHE CB C 13 39.753 0.1 . 1 . . . . . 90 F CB . 51281 1 302 . 1 . 1 72 72 PHE N N 15 123.009 0.05 . 1 . . . . . 90 F N . 51281 1 303 . 1 . 1 73 73 LYS H H 1 8.690 0.01 . 1 . . . . . 91 K H . 51281 1 304 . 1 . 1 73 73 LYS C C 13 176.000 0.1 . 1 . . . . . 91 K C . 51281 1 305 . 1 . 1 73 73 LYS CA C 13 57.492 0.1 . 1 . . . . . 91 K CA . 51281 1 306 . 1 . 1 73 73 LYS CB C 13 33.494 0.1 . 1 . . . . . 91 K CB . 51281 1 307 . 1 . 1 73 73 LYS N N 15 118.300 0.05 . 1 . . . . . 91 K N . 51281 1 308 . 1 . 1 74 74 ASN H H 1 7.900 0.01 . 1 . . . . . 92 N H . 51281 1 309 . 1 . 1 74 74 ASN C C 13 174.400 0.1 . 1 . . . . . 92 N C . 51281 1 310 . 1 . 1 74 74 ASN CA C 13 52.400 0.1 . 1 . . . . . 92 N CA . 51281 1 311 . 1 . 1 74 74 ASN CB C 13 39.200 0.1 . 1 . . . . . 92 N CB . 51281 1 312 . 1 . 1 74 74 ASN N N 15 112.800 0.05 . 1 . . . . . 92 N N . 51281 1 313 . 1 . 1 75 75 CYS H H 1 7.890 0.01 . 1 . . . . . 93 C H . 51281 1 314 . 1 . 1 75 75 CYS C C 13 175.300 0.1 . 1 . . . . . 93 C C . 51281 1 315 . 1 . 1 75 75 CYS CA C 13 60.500 0.1 . 1 . . . . . 93 C CA . 51281 1 316 . 1 . 1 75 75 CYS CB C 13 42.500 0.1 . 1 . . . . . 93 C CB . 51281 1 317 . 1 . 1 75 75 CYS N N 15 114.800 0.05 . 1 . . . . . 93 C N . 51281 1 318 . 1 . 1 76 76 THR H H 1 8.240 0.01 . 1 . . . . . 94 T H . 51281 1 319 . 1 . 1 76 76 THR C C 13 172.400 0.1 . 1 . . . . . 94 T C . 51281 1 320 . 1 . 1 76 76 THR CA C 13 59.747 0.1 . 1 . . . . . 94 T CA . 51281 1 321 . 1 . 1 76 76 THR CB C 13 73.650 0.1 . 1 . . . . . 94 T CB . 51281 1 322 . 1 . 1 76 76 THR N N 15 111.000 0.05 . 1 . . . . . 94 T N . 51281 1 323 . 1 . 1 77 77 PHE H H 1 9.244 0.01 . 1 . . . . . 95 F H . 51281 1 324 . 1 . 1 77 77 PHE C C 13 171.400 0.1 . 1 . . . . . 95 F C . 51281 1 325 . 1 . 1 77 77 PHE CA C 13 55.939 0.1 . 1 . . . . . 95 F CA . 51281 1 326 . 1 . 1 77 77 PHE CB C 13 42.000 0.1 . 1 . . . . . 95 F CB . 51281 1 327 . 1 . 1 77 77 PHE N N 15 115.700 0.05 . 1 . . . . . 95 F N . 51281 1 328 . 1 . 1 78 78 LEU H H 1 7.751 0.01 . 1 . . . . . 96 L H . 51281 1 329 . 1 . 1 78 78 LEU C C 13 175.500 0.1 . 1 . . . . . 96 L C . 51281 1 330 . 1 . 1 78 78 LEU CA C 13 54.000 0.1 . 1 . . . . . 96 L CA . 51281 1 331 . 1 . 1 78 78 LEU CB C 13 44.400 0.1 . 1 . . . . . 96 L CB . 51281 1 332 . 1 . 1 78 78 LEU N N 15 119.700 0.05 . 1 . . . . . 96 L N . 51281 1 333 . 1 . 1 79 79 CYS H H 1 8.928 0.01 . 1 . . . . . 97 C H . 51281 1 334 . 1 . 1 79 79 CYS C C 13 172.300 0.1 . 1 . . . . . 97 C C . 51281 1 335 . 1 . 1 79 79 CYS CA C 13 52.829 0.1 . 1 . . . . . 97 C CA . 51281 1 336 . 1 . 1 79 79 CYS CB C 13 37.900 0.1 . 1 . . . . . 97 C CB . 51281 1 337 . 1 . 1 79 79 CYS N N 15 125.000 0.05 . 1 . . . . . 97 C N . 51281 1 338 . 1 . 1 80 80 LYS H H 1 8.770 0.01 . 1 . . . . . 98 K H . 51281 1 339 . 1 . 1 80 80 LYS C C 13 176.300 0.1 . 1 . . . . . 98 K C . 51281 1 340 . 1 . 1 80 80 LYS CA C 13 56.200 0.1 . 1 . . . . . 98 K CA . 51281 1 341 . 1 . 1 80 80 LYS CB C 13 33.461 0.1 . 1 . . . . . 98 K CB . 51281 1 342 . 1 . 1 80 80 LYS N N 15 129.700 0.05 . 1 . . . . . 98 K N . 51281 1 343 . 1 . 1 81 81 HIS H H 1 8.750 0.01 . 1 . . . . . 99 H H . 51281 1 344 . 1 . 1 81 81 HIS CA C 13 54.306 0.1 . 1 . . . . . 99 H CA . 51281 1 345 . 1 . 1 81 81 HIS CB C 13 30.886 0.1 . 1 . . . . . 99 H CB . 51281 1 346 . 1 . 1 81 81 HIS N N 15 124.400 0.05 . 1 . . . . . 99 H N . 51281 1 347 . 1 . 1 82 82 GLY H H 1 8.320 0.01 . 1 . . . . . 100 G H . 51281 1 348 . 1 . 1 82 82 GLY C C 13 173.700 0.1 . 1 . . . . . 100 G C . 51281 1 349 . 1 . 1 82 82 GLY CA C 13 45.622 0.1 . 1 . . . . . 100 G CA . 51281 1 350 . 1 . 1 82 82 GLY N N 15 109.100 0.05 . 1 . . . . . 100 G N . 51281 1 351 . 1 . 1 83 83 ASN H H 1 8.690 0.01 . 1 . . . . . 101 N H . 51281 1 352 . 1 . 1 83 83 ASN C C 13 175.200 0.1 . 1 . . . . . 101 N C . 51281 1 353 . 1 . 1 83 83 ASN CA C 13 54.300 0.1 . 1 . . . . . 101 N CA . 51281 1 354 . 1 . 1 83 83 ASN CB C 13 38.000 0.1 . 1 . . . . . 101 N CB . 51281 1 355 . 1 . 1 83 83 ASN N N 15 118.700 0.05 . 1 . . . . . 101 N N . 51281 1 356 . 1 . 1 84 84 ASP H H 1 8.360 0.01 . 1 . . . . . 102 D H . 51281 1 357 . 1 . 1 84 84 ASP C C 13 174.900 0.1 . 1 . . . . . 102 D C . 51281 1 358 . 1 . 1 84 84 ASP CA C 13 55.000 0.1 . 1 . . . . . 102 D CA . 51281 1 359 . 1 . 1 84 84 ASP CB C 13 40.800 0.1 . 1 . . . . . 102 D CB . 51281 1 360 . 1 . 1 84 84 ASP N N 15 115.200 0.05 . 1 . . . . . 102 D N . 51281 1 361 . 1 . 1 85 85 VAL H H 1 7.270 0.01 . 1 . . . . . 103 V H . 51281 1 362 . 1 . 1 85 85 VAL C C 13 174.300 0.1 . 1 . . . . . 103 V C . 51281 1 363 . 1 . 1 85 85 VAL CA C 13 62.400 0.1 . 1 . . . . . 103 V CA . 51281 1 364 . 1 . 1 85 85 VAL CB C 13 32.900 0.1 . 1 . . . . . 103 V CB . 51281 1 365 . 1 . 1 85 85 VAL N N 15 119.400 0.05 . 1 . . . . . 103 V N . 51281 1 366 . 1 . 1 86 86 ASN H H 1 8.430 0.01 . 1 . . . . . 104 N H . 51281 1 367 . 1 . 1 86 86 ASN C C 13 174.500 0.1 . 1 . . . . . 104 N C . 51281 1 368 . 1 . 1 86 86 ASN CA C 13 52.271 0.1 . 1 . . . . . 104 N CA . 51281 1 369 . 1 . 1 86 86 ASN CB C 13 41.123 0.1 . 1 . . . . . 104 N CB . 51281 1 370 . 1 . 1 86 86 ASN N N 15 125.200 0.05 . 1 . . . . . 104 N N . 51281 1 371 . 1 . 1 87 87 VAL H H 1 8.784 0.01 . 1 . . . . . 105 V H . 51281 1 372 . 1 . 1 87 87 VAL C C 13 174.200 0.1 . 1 . . . . . 105 V C . 51281 1 373 . 1 . 1 87 87 VAL CA C 13 60.500 0.1 . 1 . . . . . 105 V CA . 51281 1 374 . 1 . 1 87 87 VAL CB C 13 34.700 0.1 . 1 . . . . . 105 V CB . 51281 1 375 . 1 . 1 87 87 VAL N N 15 121.300 0.05 . 1 . . . . . 105 V N . 51281 1 376 . 1 . 1 88 88 THR H H 1 8.446 0.01 . 1 . . . . . 106 T H . 51281 1 377 . 1 . 1 88 88 THR C C 13 173.530 0.1 . 1 . . . . . 106 T C . 51281 1 378 . 1 . 1 88 88 THR CA C 13 62.773 0.1 . 1 . . . . . 106 T CA . 51281 1 379 . 1 . 1 88 88 THR CB C 13 68.832 0.1 . 1 . . . . . 106 T CB . 51281 1 380 . 1 . 1 88 88 THR N N 15 123.200 0.05 . 1 . . . . . 106 T N . 51281 1 381 . 1 . 1 89 89 LEU H H 1 8.463 0.01 . 1 . . . . . 107 L H . 51281 1 382 . 1 . 1 89 89 LEU C C 13 175.098 0.1 . 1 . . . . . 107 L C . 51281 1 383 . 1 . 1 89 89 LEU CA C 13 52.071 0.1 . 1 . . . . . 107 L CA . 51281 1 384 . 1 . 1 89 89 LEU CB C 13 44.363 0.1 . 1 . . . . . 107 L CB . 51281 1 385 . 1 . 1 89 89 LEU N N 15 128.664 0.05 . 1 . . . . . 107 L N . 51281 1 386 . 1 . 1 90 90 ASN H H 1 8.354 0.01 . 1 . . . . . 108 N H . 51281 1 387 . 1 . 1 90 90 ASN C C 13 177.020 0.1 . 1 . . . . . 108 N C . 51281 1 388 . 1 . 1 90 90 ASN CA C 13 52.946 0.1 . 1 . . . . . 108 N CA . 51281 1 389 . 1 . 1 90 90 ASN CB C 13 39.112 0.1 . 1 . . . . . 108 N CB . 51281 1 390 . 1 . 1 90 90 ASN N N 15 116.489 0.05 . 1 . . . . . 108 N N . 51281 1 391 . 1 . 1 91 91 LEU H H 1 7.842 0.01 . 1 . . . . . 109 L H . 51281 1 392 . 1 . 1 91 91 LEU C C 13 174.979 0.1 . 1 . . . . . 109 L C . 51281 1 393 . 1 . 1 91 91 LEU CA C 13 53.183 0.1 . 1 . . . . . 109 L CA . 51281 1 394 . 1 . 1 91 91 LEU CB C 13 41.080 0.1 . 1 . . . . . 109 L CB . 51281 1 395 . 1 . 1 91 91 LEU N N 15 120.310 0.05 . 1 . . . . . 109 L N . 51281 1 396 . 1 . 1 92 92 PRO C C 13 178.853 0.1 . 1 . . . . . 110 P C . 51281 1 397 . 1 . 1 92 92 PRO CA C 13 62.838 0.1 . 1 . . . . . 110 P CA . 51281 1 398 . 1 . 1 92 92 PRO CB C 13 31.828 0.1 . 1 . . . . . 110 P CB . 51281 1 399 . 1 . 1 93 93 GLU H H 1 9.294 0.01 . 1 . . . . . 111 E H . 51281 1 400 . 1 . 1 93 93 GLU C C 13 173.923 0.1 . 1 . . . . . 111 E C . 51281 1 401 . 1 . 1 93 93 GLU CA C 13 60.100 0.1 . 1 . . . . . 111 E CA . 51281 1 402 . 1 . 1 93 93 GLU CB C 13 29.400 0.1 . 1 . . . . . 111 E CB . 51281 1 403 . 1 . 1 93 93 GLU N N 15 124.863 0.05 . 1 . . . . . 111 E N . 51281 1 404 . 1 . 1 94 94 ASP H H 1 7.830 0.01 . 1 . . . . . 112 D H . 51281 1 405 . 1 . 1 94 94 ASP C C 13 176.200 0.1 . 1 . . . . . 112 D C . 51281 1 406 . 1 . 1 94 94 ASP CA C 13 52.800 0.1 . 1 . . . . . 112 D CA . 51281 1 407 . 1 . 1 94 94 ASP CB C 13 39.200 0.1 . 1 . . . . . 112 D CB . 51281 1 408 . 1 . 1 94 94 ASP N N 15 112.200 0.05 . 1 . . . . . 112 D N . 51281 1 409 . 1 . 1 95 95 THR H H 1 7.730 0.01 . 1 . . . . . 113 T H . 51281 1 410 . 1 . 1 95 95 THR C C 13 171.700 0.1 . 1 . . . . . 113 T C . 51281 1 411 . 1 . 1 95 95 THR CA C 13 62.444 0.1 . 1 . . . . . 113 T CA . 51281 1 412 . 1 . 1 95 95 THR CB C 13 70.189 0.1 . 1 . . . . . 113 T CB . 51281 1 413 . 1 . 1 95 95 THR N N 15 118.800 0.05 . 1 . . . . . 113 T N . 51281 1 414 . 1 . 1 97 97 CYS H H 1 8.030 0.01 . 1 . . . . . 115 C H . 51281 1 415 . 1 . 1 97 97 CYS CA C 13 54.663 0.1 . 1 . . . . . 115 C CA . 51281 1 416 . 1 . 1 97 97 CYS CB C 13 38.870 0.1 . 1 . . . . . 115 C CB . 51281 1 417 . 1 . 1 97 97 CYS N N 15 114.238 0.05 . 1 . . . . . 115 C N . 51281 1 418 . 1 . 1 98 98 GLY H H 1 6.811 0.01 . 1 . . . . . 116 G H . 51281 1 419 . 1 . 1 98 98 GLY CA C 13 45.508 0.1 . 1 . . . . . 116 G CA . 51281 1 420 . 1 . 1 98 98 GLY N N 15 108.266 0.05 . 1 . . . . . 116 G N . 51281 1 421 . 1 . 1 99 99 PRO C C 13 175.700 0.1 . 1 . . . . . 117 P C . 51281 1 422 . 1 . 1 99 99 PRO CA C 13 63.700 0.1 . 1 . . . . . 117 P CA . 51281 1 423 . 1 . 1 99 99 PRO CB C 13 32.500 0.1 . 1 . . . . . 117 P CB . 51281 1 424 . 1 . 1 100 100 ASN H H 1 8.540 0.01 . 1 . . . . . 118 N H . 51281 1 425 . 1 . 1 100 100 ASN C C 13 175.200 0.1 . 1 . . . . . 118 N C . 51281 1 426 . 1 . 1 100 100 ASN CA C 13 52.269 0.1 . 1 . . . . . 118 N CA . 51281 1 427 . 1 . 1 100 100 ASN CB C 13 39.600 0.1 . 1 . . . . . 118 N CB . 51281 1 428 . 1 . 1 100 100 ASN N N 15 120.500 0.05 . 1 . . . . . 118 N N . 51281 1 429 . 1 . 1 101 101 GLY H H 1 8.060 0.01 . 1 . . . . . 119 G H . 51281 1 430 . 1 . 1 101 101 GLY C C 13 174.500 0.1 . 1 . . . . . 119 G C . 51281 1 431 . 1 . 1 101 101 GLY CA C 13 45.600 0.1 . 1 . . . . . 119 G CA . 51281 1 432 . 1 . 1 101 101 GLY N N 15 107.300 0.05 . 1 . . . . . 119 G N . 51281 1 433 . 1 . 1 102 102 GLN H H 1 8.700 0.01 . 1 . . . . . 120 Q H . 51281 1 434 . 1 . 1 102 102 GLN C C 13 177.600 0.1 . 1 . . . . . 120 Q C . 51281 1 435 . 1 . 1 102 102 GLN CA C 13 57.500 0.1 . 1 . . . . . 120 Q CA . 51281 1 436 . 1 . 1 102 102 GLN CB C 13 27.900 0.1 . 1 . . . . . 120 Q CB . 51281 1 437 . 1 . 1 102 102 GLN N N 15 121.300 0.05 . 1 . . . . . 120 Q N . 51281 1 438 . 1 . 1 103 103 THR H H 1 8.390 0.01 . 1 . . . . . 121 T H . 51281 1 439 . 1 . 1 103 103 THR C C 13 175.500 0.1 . 1 . . . . . 121 T C . 51281 1 440 . 1 . 1 103 103 THR CA C 13 60.551 0.1 . 1 . . . . . 121 T CA . 51281 1 441 . 1 . 1 103 103 THR CB C 13 73.509 0.1 . 1 . . . . . 121 T CB . 51281 1 442 . 1 . 1 103 103 THR N N 15 115.200 0.05 . 1 . . . . . 121 T N . 51281 1 443 . 1 . 1 104 104 CYS H H 1 8.040 0.01 . 1 . . . . . 122 C H . 51281 1 444 . 1 . 1 104 104 CYS C C 13 173.700 0.1 . 1 . . . . . 122 C C . 51281 1 445 . 1 . 1 104 104 CYS CA C 13 58.000 0.1 . 1 . . . . . 122 C CA . 51281 1 446 . 1 . 1 104 104 CYS CB C 13 40.973 0.1 . 1 . . . . . 122 C CB . 51281 1 447 . 1 . 1 104 104 CYS N N 15 116.800 0.05 . 1 . . . . . 122 C N . 51281 1 448 . 1 . 1 105 105 ALA H H 1 8.002 0.01 . 1 . . . . . 123 A H . 51281 1 449 . 1 . 1 105 105 ALA C C 13 178.500 0.1 . 1 . . . . . 123 A C . 51281 1 450 . 1 . 1 105 105 ALA CA C 13 54.321 0.1 . 1 . . . . . 123 A CA . 51281 1 451 . 1 . 1 105 105 ALA CB C 13 19.071 0.1 . 1 . . . . . 123 A CB . 51281 1 452 . 1 . 1 105 105 ALA N N 15 124.300 0.05 . 1 . . . . . 123 A N . 51281 1 453 . 1 . 1 106 106 GLU H H 1 7.890 0.01 . 1 . . . . . 124 E H . 51281 1 454 . 1 . 1 106 106 GLU C C 13 176.300 0.1 . 1 . . . . . 124 E C . 51281 1 455 . 1 . 1 106 106 GLU CA C 13 53.900 0.1 . 1 . . . . . 124 E CA . 51281 1 456 . 1 . 1 106 106 GLU CB C 13 29.800 0.1 . 1 . . . . . 124 E CB . 51281 1 457 . 1 . 1 106 106 GLU N N 15 119.200 0.05 . 1 . . . . . 124 E N . 51281 1 458 . 1 . 1 107 107 LYS H H 1 7.790 0.01 . 1 . . . . . 125 K H . 51281 1 459 . 1 . 1 107 107 LYS C C 13 178.400 0.1 . 1 . . . . . 125 K C . 51281 1 460 . 1 . 1 107 107 LYS CA C 13 60.000 0.1 . 1 . . . . . 125 K CA . 51281 1 461 . 1 . 1 107 107 LYS CB C 13 32.400 0.1 . 1 . . . . . 125 K CB . 51281 1 462 . 1 . 1 107 107 LYS N N 15 121.500 0.05 . 1 . . . . . 125 K N . 51281 1 463 . 1 . 1 108 108 ASN H H 1 8.770 0.01 . 1 . . . . . 126 N H . 51281 1 464 . 1 . 1 108 108 ASN C C 13 176.300 0.1 . 1 . . . . . 126 N C . 51281 1 465 . 1 . 1 108 108 ASN CA C 13 55.300 0.1 . 1 . . . . . 126 N CA . 51281 1 466 . 1 . 1 108 108 ASN CB C 13 37.000 0.1 . 1 . . . . . 126 N CB . 51281 1 467 . 1 . 1 108 108 ASN N N 15 116.900 0.05 . 1 . . . . . 126 N N . 51281 1 468 . 1 . 1 109 109 LYS H H 1 8.030 0.01 . 1 . . . . . 127 K H . 51281 1 469 . 1 . 1 109 109 LYS C C 13 176.800 0.1 . 1 . . . . . 127 K C . 51281 1 470 . 1 . 1 109 109 LYS CA C 13 55.600 0.1 . 1 . . . . . 127 K CA . 51281 1 471 . 1 . 1 109 109 LYS CB C 13 33.100 0.1 . 1 . . . . . 127 K CB . 51281 1 472 . 1 . 1 109 109 LYS N N 15 117.000 0.05 . 1 . . . . . 127 K N . 51281 1 473 . 1 . 1 110 110 CYS H H 1 7.510 0.01 . 1 . . . . . 128 C H . 51281 1 474 . 1 . 1 110 110 CYS C C 13 175.700 0.1 . 1 . . . . . 128 C C . 51281 1 475 . 1 . 1 110 110 CYS CA C 13 54.900 0.1 . 1 . . . . . 128 C CA . 51281 1 476 . 1 . 1 110 110 CYS CB C 13 35.982 0.1 . 1 . . . . . 128 C CB . 51281 1 477 . 1 . 1 110 110 CYS N N 15 118.800 0.05 . 1 . . . . . 128 C N . 51281 1 478 . 1 . 1 114 114 ILE CA C 13 61.110 0.1 . 1 . . . . . 132 I CA . 51281 1 479 . 1 . 1 114 114 ILE CB C 13 38.588 0.1 . 1 . . . . . 132 I CB . 51281 1 480 . 1 . 1 115 115 PRO C C 13 177.379 0.1 . 1 . . . . . 133 P C . 51281 1 481 . 1 . 1 115 115 PRO CA C 13 64.075 0.1 . 1 . . . . . 133 P CA . 51281 1 482 . 1 . 1 115 115 PRO CB C 13 31.862 0.1 . 1 . . . . . 133 P CB . 51281 1 483 . 1 . 1 116 116 GLY H H 1 8.539 0.01 . 1 . . . . . 134 G H . 51281 1 484 . 1 . 1 116 116 GLY C C 13 173.753 0.1 . 1 . . . . . 134 G C . 51281 1 485 . 1 . 1 116 116 GLY CA C 13 45.258 0.1 . 1 . . . . . 134 G CA . 51281 1 486 . 1 . 1 116 116 GLY N N 15 110.761 0.05 . 1 . . . . . 134 G N . 51281 1 487 . 1 . 1 117 117 CYS H H 1 7.850 0.01 . 1 . . . . . 135 C H . 51281 1 488 . 1 . 1 117 117 CYS C C 13 178.687 0.1 . 1 . . . . . 135 C C . 51281 1 489 . 1 . 1 117 117 CYS CA C 13 63.600 0.1 . 1 . . . . . 135 C CA . 51281 1 490 . 1 . 1 117 117 CYS CB C 13 31.700 0.1 . 1 . . . . . 135 C CB . 51281 1 491 . 1 . 1 117 117 CYS N N 15 123.068 0.05 . 1 . . . . . 135 C N . 51281 1 stop_ save_