data_19339 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19339 _Entry.Title ; Backbone assignment of the R8 domain of talin. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-05 _Entry.Accession_date 2013-07-05 _Entry.Last_release_date 2013-07-08 _Entry.Original_release_date 2013-07-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ben Goult . T. . . 19339 2 Thomas Zacharchenko . . . . 19339 3 Neil Bate . . . . 19339 4 David Critchley . . . . 19339 5 Igor Barsukov . . . . 19339 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19339 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 392 19339 '15N chemical shifts' 125 19339 '1H chemical shifts' 125 19339 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-09-19 . original BMRB . 19339 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19139 'Backbone assignments of the R7 domain.' 19339 PDB 2X0C 'Crystal structure of the R7R8 double domain.' 19339 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19339 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2016.04.016 _Citation.PubMed_ID 27265849 _Citation.Full_citation . _Citation.Title ; LD Motif Recognition by Talin: Structure of the Talin-DLC1 Complex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 24 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1130 _Citation.Page_last 1141 _Citation.Year 2016 _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 Thomas Zacharchenko T. . . . 19339 1 2 Xiaolan Qian X. . . . 19339 1 3 Benjamin Goult B. T. . . 19339 1 4 Devina Jethwa D. . . . 19339 1 5 Teresa Almeida T. B. . . 19339 1 6 Christoph Ballestrem C. . . . 19339 1 7 David Critchley D. R. . . 19339 1 8 Douglas Lowy D. R. . . 19339 1 9 Igor Barsukov I. L. . . 19339 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DLC1 19339 1 actin 19339 1 integrin 19339 1 talin 19339 1 vinculin 19339 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19339 _Assembly.ID 1 _Assembly.Name R8 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13970 _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 R8 1 $R8 A . yes native no no . . . 19339 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2X0C . . X-ray 2 'Contains R8' . 19339 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R8 _Entity.Sf_category entity _Entity.Sf_framecode R8 _Entity.Entry_ID 19339 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R8 _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 ; GIDPFTQQGLVEPTQFARAN QAIQMACQSLGEPGCTQAQV LSAATIVAKHTSALCNSCRL ASARTANPTAKRQFVQSAKE VANSTANLVKTIKALDGDFT EENRAQCRAATAPLLEAVDN LSAFASNPEFSSV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 1458-1584 of mouse talin1' _Entity.Polymer_author_seq_details 'Residues 1-6 (1452-1457) represent a non-native affinity tag' _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13970.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'adhesion protein' 19339 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 . 19339 1 2 . ILE . 19339 1 3 . ASP . 19339 1 4 . PRO . 19339 1 5 . PHE . 19339 1 6 . THR . 19339 1 7 . GLN . 19339 1 8 . GLN . 19339 1 9 . GLY . 19339 1 10 . LEU . 19339 1 11 . VAL . 19339 1 12 . GLU . 19339 1 13 . PRO . 19339 1 14 . THR . 19339 1 15 . GLN . 19339 1 16 . PHE . 19339 1 17 . ALA . 19339 1 18 . ARG . 19339 1 19 . ALA . 19339 1 20 . ASN . 19339 1 21 . GLN . 19339 1 22 . ALA . 19339 1 23 . ILE . 19339 1 24 . GLN . 19339 1 25 . MET . 19339 1 26 . ALA . 19339 1 27 . CYS . 19339 1 28 . GLN . 19339 1 29 . SER . 19339 1 30 . LEU . 19339 1 31 . GLY . 19339 1 32 . GLU . 19339 1 33 . PRO . 19339 1 34 . GLY . 19339 1 35 . CYS . 19339 1 36 . THR . 19339 1 37 . GLN . 19339 1 38 . ALA . 19339 1 39 . GLN . 19339 1 40 . VAL . 19339 1 41 . LEU . 19339 1 42 . SER . 19339 1 43 . ALA . 19339 1 44 . ALA . 19339 1 45 . THR . 19339 1 46 . ILE . 19339 1 47 . VAL . 19339 1 48 . ALA . 19339 1 49 . LYS . 19339 1 50 . HIS . 19339 1 51 . THR . 19339 1 52 . SER . 19339 1 53 . ALA . 19339 1 54 . LEU . 19339 1 55 . CYS . 19339 1 56 . ASN . 19339 1 57 . SER . 19339 1 58 . CYS . 19339 1 59 . ARG . 19339 1 60 . LEU . 19339 1 61 . ALA . 19339 1 62 . SER . 19339 1 63 . ALA . 19339 1 64 . ARG . 19339 1 65 . THR . 19339 1 66 . ALA . 19339 1 67 . ASN . 19339 1 68 . PRO . 19339 1 69 . THR . 19339 1 70 . ALA . 19339 1 71 . LYS . 19339 1 72 . ARG . 19339 1 73 . GLN . 19339 1 74 . PHE . 19339 1 75 . VAL . 19339 1 76 . GLN . 19339 1 77 . SER . 19339 1 78 . ALA . 19339 1 79 . LYS . 19339 1 80 . GLU . 19339 1 81 . VAL . 19339 1 82 . ALA . 19339 1 83 . ASN . 19339 1 84 . SER . 19339 1 85 . THR . 19339 1 86 . ALA . 19339 1 87 . ASN . 19339 1 88 . LEU . 19339 1 89 . VAL . 19339 1 90 . LYS . 19339 1 91 . THR . 19339 1 92 . ILE . 19339 1 93 . LYS . 19339 1 94 . ALA . 19339 1 95 . LEU . 19339 1 96 . ASP . 19339 1 97 . GLY . 19339 1 98 . ASP . 19339 1 99 . PHE . 19339 1 100 . THR . 19339 1 101 . GLU . 19339 1 102 . GLU . 19339 1 103 . ASN . 19339 1 104 . ARG . 19339 1 105 . ALA . 19339 1 106 . GLN . 19339 1 107 . CYS . 19339 1 108 . ARG . 19339 1 109 . ALA . 19339 1 110 . ALA . 19339 1 111 . THR . 19339 1 112 . ALA . 19339 1 113 . PRO . 19339 1 114 . LEU . 19339 1 115 . LEU . 19339 1 116 . GLU . 19339 1 117 . ALA . 19339 1 118 . VAL . 19339 1 119 . ASP . 19339 1 120 . ASN . 19339 1 121 . LEU . 19339 1 122 . SER . 19339 1 123 . ALA . 19339 1 124 . PHE . 19339 1 125 . ALA . 19339 1 126 . SER . 19339 1 127 . ASN . 19339 1 128 . PRO . 19339 1 129 . GLU . 19339 1 130 . PHE . 19339 1 131 . SER . 19339 1 132 . SER . 19339 1 133 . VAL . 19339 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 19339 1 . ILE 2 2 19339 1 . ASP 3 3 19339 1 . PRO 4 4 19339 1 . PHE 5 5 19339 1 . THR 6 6 19339 1 . GLN 7 7 19339 1 . GLN 8 8 19339 1 . GLY 9 9 19339 1 . LEU 10 10 19339 1 . VAL 11 11 19339 1 . GLU 12 12 19339 1 . PRO 13 13 19339 1 . THR 14 14 19339 1 . GLN 15 15 19339 1 . PHE 16 16 19339 1 . ALA 17 17 19339 1 . ARG 18 18 19339 1 . ALA 19 19 19339 1 . ASN 20 20 19339 1 . GLN 21 21 19339 1 . ALA 22 22 19339 1 . ILE 23 23 19339 1 . GLN 24 24 19339 1 . MET 25 25 19339 1 . ALA 26 26 19339 1 . CYS 27 27 19339 1 . GLN 28 28 19339 1 . SER 29 29 19339 1 . LEU 30 30 19339 1 . GLY 31 31 19339 1 . GLU 32 32 19339 1 . PRO 33 33 19339 1 . GLY 34 34 19339 1 . CYS 35 35 19339 1 . THR 36 36 19339 1 . GLN 37 37 19339 1 . ALA 38 38 19339 1 . GLN 39 39 19339 1 . VAL 40 40 19339 1 . LEU 41 41 19339 1 . SER 42 42 19339 1 . ALA 43 43 19339 1 . ALA 44 44 19339 1 . THR 45 45 19339 1 . ILE 46 46 19339 1 . VAL 47 47 19339 1 . ALA 48 48 19339 1 . LYS 49 49 19339 1 . HIS 50 50 19339 1 . THR 51 51 19339 1 . SER 52 52 19339 1 . ALA 53 53 19339 1 . LEU 54 54 19339 1 . CYS 55 55 19339 1 . ASN 56 56 19339 1 . SER 57 57 19339 1 . CYS 58 58 19339 1 . ARG 59 59 19339 1 . LEU 60 60 19339 1 . ALA 61 61 19339 1 . SER 62 62 19339 1 . ALA 63 63 19339 1 . ARG 64 64 19339 1 . THR 65 65 19339 1 . ALA 66 66 19339 1 . ASN 67 67 19339 1 . PRO 68 68 19339 1 . THR 69 69 19339 1 . ALA 70 70 19339 1 . LYS 71 71 19339 1 . ARG 72 72 19339 1 . GLN 73 73 19339 1 . PHE 74 74 19339 1 . VAL 75 75 19339 1 . GLN 76 76 19339 1 . SER 77 77 19339 1 . ALA 78 78 19339 1 . LYS 79 79 19339 1 . GLU 80 80 19339 1 . VAL 81 81 19339 1 . ALA 82 82 19339 1 . ASN 83 83 19339 1 . SER 84 84 19339 1 . THR 85 85 19339 1 . ALA 86 86 19339 1 . ASN 87 87 19339 1 . LEU 88 88 19339 1 . VAL 89 89 19339 1 . LYS 90 90 19339 1 . THR 91 91 19339 1 . ILE 92 92 19339 1 . LYS 93 93 19339 1 . ALA 94 94 19339 1 . LEU 95 95 19339 1 . ASP 96 96 19339 1 . GLY 97 97 19339 1 . ASP 98 98 19339 1 . PHE 99 99 19339 1 . THR 100 100 19339 1 . GLU 101 101 19339 1 . GLU 102 102 19339 1 . ASN 103 103 19339 1 . ARG 104 104 19339 1 . ALA 105 105 19339 1 . GLN 106 106 19339 1 . CYS 107 107 19339 1 . ARG 108 108 19339 1 . ALA 109 109 19339 1 . ALA 110 110 19339 1 . THR 111 111 19339 1 . ALA 112 112 19339 1 . PRO 113 113 19339 1 . LEU 114 114 19339 1 . LEU 115 115 19339 1 . GLU 116 116 19339 1 . ALA 117 117 19339 1 . VAL 118 118 19339 1 . ASP 119 119 19339 1 . ASN 120 120 19339 1 . LEU 121 121 19339 1 . SER 122 122 19339 1 . ALA 123 123 19339 1 . PHE 124 124 19339 1 . ALA 125 125 19339 1 . SER 126 126 19339 1 . ASN 127 127 19339 1 . PRO 128 128 19339 1 . GLU 129 129 19339 1 . PHE 130 130 19339 1 . SER 131 131 19339 1 . SER 132 132 19339 1 . VAL 133 133 19339 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19339 _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 $R8 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 19339 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19339 _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 $R8 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)* . . . . . pET151-TOPO . . . 19339 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19339 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Doubly labelled R8' _Sample.Aggregate_sample_number . _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 'talin R8' '[U-100% 13C; U-100% 15N]' . . 1 $R8 . . 0.8 . . mM 0.05 . . . 19339 1 2 DTT 'natural abundance' . . . . . . 2 . . mM 0.05 . . . 19339 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.05 . . . 19339 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.05 . . . 19339 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19339 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19339 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 19339 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 0.5 mM 19339 1 pH 6.5 0.1 pH 19339 1 pressure 1 . atm 19339 1 temperature 298 05 K 19339 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19339 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19339 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19339 1 processing 19339 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 19339 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version 2.2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19339 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19339 2 'data analysis' 19339 2 'peak picking' 19339 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19339 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19339 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 'with cryoprobe' . . 19339 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19339 _Experiment_list.ID 1 _Experiment_list.Details NUS loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19339 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19339 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19339 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19339 1 5 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19339 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19339 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19339 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 19339 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19339 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19339 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 19339 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE C C 13 177.351 0.200 . 1 . . . . . 2 Ile C . 19339 1 2 . 1 1 2 2 ILE CA C 13 60.808 0.200 . 1 . . . . . 2 Ile CA . 19339 1 3 . 1 1 2 2 ILE CB C 13 38.964 0.200 . 1 . . . . . 2 Ile CB . 19339 1 4 . 1 1 3 3 ASP H H 1 8.413 0.002 . 1 . . . . . 3 Asp H . 19339 1 5 . 1 1 3 3 ASP C C 13 178.093 0.200 . 1 . . . . . 3 Asp C . 19339 1 6 . 1 1 3 3 ASP CA C 13 52.053 0.200 . 1 . . . . . 3 Asp CA . 19339 1 7 . 1 1 3 3 ASP CB C 13 41.383 0.200 . 1 . . . . . 3 Asp CB . 19339 1 8 . 1 1 3 3 ASP N N 15 126.477 0.009 . 1 . . . . . 3 Asp N . 19339 1 9 . 1 1 4 4 PRO C C 13 175.962 0.200 . 1 . . . . . 4 Pro C . 19339 1 10 . 1 1 4 4 PRO CA C 13 63.643 0.200 . 1 . . . . . 4 Pro CA . 19339 1 11 . 1 1 4 4 PRO CB C 13 31.948 0.200 . 1 . . . . . 4 Pro CB . 19339 1 12 . 1 1 5 5 PHE H H 1 8.208 0.001 . 1 . . . . . 5 Phe H . 19339 1 13 . 1 1 5 5 PHE C C 13 176.483 0.001 . 1 . . . . . 5 Phe C . 19339 1 14 . 1 1 5 5 PHE CA C 13 58.310 0.200 . 1 . . . . . 5 Phe CA . 19339 1 15 . 1 1 5 5 PHE CB C 13 38.802 0.015 . 1 . . . . . 5 Phe CB . 19339 1 16 . 1 1 5 5 PHE N N 15 118.286 0.026 . 1 . . . . . 5 Phe N . 19339 1 17 . 1 1 6 6 THR H H 1 7.851 0.002 . 1 . . . . . 6 Thr H . 19339 1 18 . 1 1 6 6 THR C C 13 178.181 0.004 . 1 . . . . . 6 Thr C . 19339 1 19 . 1 1 6 6 THR CA C 13 62.479 0.200 . 1 . . . . . 6 Thr CA . 19339 1 20 . 1 1 6 6 THR CB C 13 69.846 0.200 . 1 . . . . . 6 Thr CB . 19339 1 21 . 1 1 6 6 THR N N 15 114.152 0.006 . 1 . . . . . 6 Thr N . 19339 1 22 . 1 1 7 7 GLN H H 1 8.156 0.001 . 1 . . . . . 7 Gln H . 19339 1 23 . 1 1 7 7 GLN C C 13 177.165 0.200 . 1 . . . . . 7 Gln C . 19339 1 24 . 1 1 7 7 GLN CA C 13 56.211 0.200 . 1 . . . . . 7 Gln CA . 19339 1 25 . 1 1 7 7 GLN CB C 13 29.106 0.200 . 1 . . . . . 7 Gln CB . 19339 1 26 . 1 1 7 7 GLN N N 15 121.914 0.020 . 1 . . . . . 7 Gln N . 19339 1 27 . 1 1 8 8 GLN H H 1 8.185 0.001 . 1 . . . . . 8 Gln H . 19339 1 28 . 1 1 8 8 GLN C C 13 176.735 0.001 . 1 . . . . . 8 Gln C . 19339 1 29 . 1 1 8 8 GLN CA C 13 56.092 0.039 . 1 . . . . . 8 Gln CA . 19339 1 30 . 1 1 8 8 GLN CB C 13 29.426 0.051 . 1 . . . . . 8 Gln CB . 19339 1 31 . 1 1 8 8 GLN N N 15 120.402 0.012 . 1 . . . . . 8 Gln N . 19339 1 32 . 1 1 9 9 GLY H H 1 8.303 0.002 . 1 . . . . . 9 Gly H . 19339 1 33 . 1 1 9 9 GLY C C 13 179.275 0.002 . 1 . . . . . 9 Gly C . 19339 1 34 . 1 1 9 9 GLY CA C 13 45.337 0.020 . 1 . . . . . 9 Gly CA . 19339 1 35 . 1 1 9 9 GLY N N 15 109.451 0.013 . 1 . . . . . 9 Gly N . 19339 1 36 . 1 1 10 10 LEU H H 1 7.956 0.001 . 1 . . . . . 10 Leu H . 19339 1 37 . 1 1 10 10 LEU C C 13 176.031 0.006 . 1 . . . . . 10 Leu C . 19339 1 38 . 1 1 10 10 LEU CA C 13 55.236 0.091 . 1 . . . . . 10 Leu CA . 19339 1 39 . 1 1 10 10 LEU CB C 13 42.682 0.004 . 1 . . . . . 10 Leu CB . 19339 1 40 . 1 1 10 10 LEU N N 15 120.937 0.004 . 1 . . . . . 10 Leu N . 19339 1 41 . 1 1 11 11 VAL H H 1 8.045 0.001 . 1 . . . . . 11 Val H . 19339 1 42 . 1 1 11 11 VAL C C 13 177.785 0.002 . 1 . . . . . 11 Val C . 19339 1 43 . 1 1 11 11 VAL CA C 13 61.591 0.041 . 1 . . . . . 11 Val CA . 19339 1 44 . 1 1 11 11 VAL CB C 13 32.966 0.025 . 1 . . . . . 11 Val CB . 19339 1 45 . 1 1 11 11 VAL N N 15 119.658 0.022 . 1 . . . . . 11 Val N . 19339 1 46 . 1 1 12 12 GLU H H 1 8.369 0.010 . 1 . . . . . 12 Glu H . 19339 1 47 . 1 1 12 12 GLU C C 13 177.792 0.200 . 1 . . . . . 12 Glu C . 19339 1 48 . 1 1 12 12 GLU CA C 13 54.429 0.200 . 1 . . . . . 12 Glu CA . 19339 1 49 . 1 1 12 12 GLU CB C 13 29.837 0.200 . 1 . . . . . 12 Glu CB . 19339 1 50 . 1 1 12 12 GLU N N 15 126.618 0.040 . 1 . . . . . 12 Glu N . 19339 1 51 . 1 1 13 13 PRO C C 13 174.820 0.200 . 1 . . . . . 13 Pro C . 19339 1 52 . 1 1 13 13 PRO CA C 13 64.185 0.200 . 1 . . . . . 13 Pro CA . 19339 1 53 . 1 1 13 13 PRO CB C 13 32.041 0.012 . 1 . . . . . 13 Pro CB . 19339 1 54 . 1 1 14 14 THR H H 1 8.220 0.004 . 1 . . . . . 14 Thr H . 19339 1 55 . 1 1 14 14 THR C C 13 176.966 0.003 . 1 . . . . . 14 Thr C . 19339 1 56 . 1 1 14 14 THR CA C 13 63.354 0.063 . 1 . . . . . 14 Thr CA . 19339 1 57 . 1 1 14 14 THR CB C 13 69.684 0.042 . 1 . . . . . 14 Thr CB . 19339 1 58 . 1 1 14 14 THR N N 15 112.398 0.013 . 1 . . . . . 14 Thr N . 19339 1 59 . 1 1 15 15 GLN H H 1 8.518 0.002 . 1 . . . . . 15 Gln H . 19339 1 60 . 1 1 15 15 GLN C C 13 174.494 0.200 . 1 . . . . . 15 Gln C . 19339 1 61 . 1 1 15 15 GLN CA C 13 58.316 0.200 . 1 . . . . . 15 Gln CA . 19339 1 62 . 1 1 15 15 GLN CB C 13 28.242 0.001 . 1 . . . . . 15 Gln CB . 19339 1 63 . 1 1 15 15 GLN N N 15 120.996 0.008 . 1 . . . . . 15 Gln N . 19339 1 64 . 1 1 16 16 PHE H H 1 8.006 0.003 . 1 . . . . . 16 Phe H . 19339 1 65 . 1 1 16 16 PHE C C 13 176.298 0.006 . 1 . . . . . 16 Phe C . 19339 1 66 . 1 1 16 16 PHE CA C 13 61.397 0.200 . 1 . . . . . 16 Phe CA . 19339 1 67 . 1 1 16 16 PHE CB C 13 38.659 0.200 . 1 . . . . . 16 Phe CB . 19339 1 68 . 1 1 16 16 PHE N N 15 119.705 0.024 . 1 . . . . . 16 Phe N . 19339 1 69 . 1 1 17 17 ALA H H 1 7.980 0.003 . 1 . . . . . 17 Ala H . 19339 1 70 . 1 1 17 17 ALA C C 13 172.311 0.005 . 1 . . . . . 17 Ala C . 19339 1 71 . 1 1 17 17 ALA CA C 13 55.248 0.086 . 1 . . . . . 17 Ala CA . 19339 1 72 . 1 1 17 17 ALA CB C 13 18.237 0.011 . 1 . . . . . 17 Ala CB . 19339 1 73 . 1 1 17 17 ALA N N 15 122.058 0.033 . 1 . . . . . 17 Ala N . 19339 1 74 . 1 1 18 18 ARG H H 1 8.065 0.002 . 1 . . . . . 18 Arg H . 19339 1 75 . 1 1 18 18 ARG C C 13 173.932 0.200 . 1 . . . . . 18 Arg C . 19339 1 76 . 1 1 18 18 ARG CA C 13 59.105 0.200 . 1 . . . . . 18 Arg CA . 19339 1 77 . 1 1 18 18 ARG CB C 13 29.888 0.200 . 1 . . . . . 18 Arg CB . 19339 1 78 . 1 1 18 18 ARG N N 15 117.877 0.009 . 1 . . . . . 18 Arg N . 19339 1 79 . 1 1 19 19 ALA H H 1 7.723 0.018 . 1 . . . . . 19 Ala H . 19339 1 80 . 1 1 19 19 ALA C C 13 174.178 0.004 . 1 . . . . . 19 Ala C . 19339 1 81 . 1 1 19 19 ALA CA C 13 54.719 0.200 . 1 . . . . . 19 Ala CA . 19339 1 82 . 1 1 19 19 ALA CB C 13 18.613 0.200 . 1 . . . . . 19 Ala CB . 19339 1 83 . 1 1 19 19 ALA N N 15 122.647 0.044 . 1 . . . . . 19 Ala N . 19339 1 84 . 1 1 20 20 ASN H H 1 8.195 0.001 . 1 . . . . . 20 Asn H . 19339 1 85 . 1 1 20 20 ASN C C 13 176.025 0.004 . 1 . . . . . 20 Asn C . 19339 1 86 . 1 1 20 20 ASN CA C 13 56.354 0.044 . 1 . . . . . 20 Asn CA . 19339 1 87 . 1 1 20 20 ASN CB C 13 38.508 0.200 . 1 . . . . . 20 Asn CB . 19339 1 88 . 1 1 20 20 ASN N N 15 115.739 0.013 . 1 . . . . . 20 Asn N . 19339 1 89 . 1 1 21 21 GLN H H 1 7.883 0.002 . 1 . . . . . 21 Gln H . 19339 1 90 . 1 1 21 21 GLN C C 13 175.082 0.004 . 1 . . . . . 21 Gln C . 19339 1 91 . 1 1 21 21 GLN CA C 13 59.005 0.200 . 1 . . . . . 21 Gln CA . 19339 1 92 . 1 1 21 21 GLN CB C 13 28.246 0.020 . 1 . . . . . 21 Gln CB . 19339 1 93 . 1 1 21 21 GLN N N 15 117.254 0.010 . 1 . . . . . 21 Gln N . 19339 1 94 . 1 1 22 22 ALA H H 1 7.615 0.003 . 1 . . . . . 22 Ala H . 19339 1 95 . 1 1 22 22 ALA C C 13 172.116 0.003 . 1 . . . . . 22 Ala C . 19339 1 96 . 1 1 22 22 ALA CA C 13 55.196 0.200 . 1 . . . . . 22 Ala CA . 19339 1 97 . 1 1 22 22 ALA CB C 13 17.296 0.008 . 1 . . . . . 22 Ala CB . 19339 1 98 . 1 1 22 22 ALA N N 15 120.840 0.008 . 1 . . . . . 22 Ala N . 19339 1 99 . 1 1 23 23 ILE H H 1 8.250 0.011 . 1 . . . . . 23 Ile H . 19339 1 100 . 1 1 23 23 ILE C C 13 174.997 0.004 . 1 . . . . . 23 Ile C . 19339 1 101 . 1 1 23 23 ILE CA C 13 66.279 0.200 . 1 . . . . . 23 Ile CA . 19339 1 102 . 1 1 23 23 ILE CB C 13 38.483 0.200 . 1 . . . . . 23 Ile CB . 19339 1 103 . 1 1 23 23 ILE N N 15 119.151 0.046 . 1 . . . . . 23 Ile N . 19339 1 104 . 1 1 24 24 GLN H H 1 8.641 0.002 . 1 . . . . . 24 Gln H . 19339 1 105 . 1 1 24 24 GLN C C 13 173.624 0.006 . 1 . . . . . 24 Gln C . 19339 1 106 . 1 1 24 24 GLN CA C 13 60.038 0.095 . 1 . . . . . 24 Gln CA . 19339 1 107 . 1 1 24 24 GLN CB C 13 27.724 0.010 . 1 . . . . . 24 Gln CB . 19339 1 108 . 1 1 24 24 GLN N N 15 120.372 0.007 . 1 . . . . . 24 Gln N . 19339 1 109 . 1 1 25 25 MET H H 1 8.175 0.004 . 1 . . . . . 25 Met H . 19339 1 110 . 1 1 25 25 MET C C 13 173.921 0.200 . 1 . . . . . 25 Met C . 19339 1 111 . 1 1 25 25 MET CA C 13 58.729 0.200 . 1 . . . . . 25 Met CA . 19339 1 112 . 1 1 25 25 MET CB C 13 32.349 0.200 . 1 . . . . . 25 Met CB . 19339 1 113 . 1 1 25 25 MET N N 15 117.938 0.004 . 1 . . . . . 25 Met N . 19339 1 114 . 1 1 26 26 ALA H H 1 8.063 0.002 . 1 . . . . . 26 Ala H . 19339 1 115 . 1 1 26 26 ALA C C 13 172.621 0.200 . 1 . . . . . 26 Ala C . 19339 1 116 . 1 1 26 26 ALA CA C 13 55.036 0.070 . 1 . . . . . 26 Ala CA . 19339 1 117 . 1 1 26 26 ALA CB C 13 18.532 0.051 . 1 . . . . . 26 Ala CB . 19339 1 118 . 1 1 26 26 ALA N N 15 122.927 0.017 . 1 . . . . . 26 Ala N . 19339 1 119 . 1 1 27 27 CYS H H 1 8.393 0.003 . 1 . . . . . 27 Cys H . 19339 1 120 . 1 1 27 27 CYS C C 13 175.676 0.003 . 1 . . . . . 27 Cys C . 19339 1 121 . 1 1 27 27 CYS CA C 13 64.576 0.072 . 1 . . . . . 27 Cys CA . 19339 1 122 . 1 1 27 27 CYS CB C 13 27.313 0.019 . 1 . . . . . 27 Cys CB . 19339 1 123 . 1 1 27 27 CYS N N 15 114.575 0.006 . 1 . . . . . 27 Cys N . 19339 1 124 . 1 1 28 28 GLN H H 1 8.156 0.002 . 1 . . . . . 28 Gln H . 19339 1 125 . 1 1 28 28 GLN C C 13 174.010 0.001 . 1 . . . . . 28 Gln C . 19339 1 126 . 1 1 28 28 GLN CA C 13 59.019 0.051 . 1 . . . . . 28 Gln CA . 19339 1 127 . 1 1 28 28 GLN CB C 13 27.933 0.056 . 1 . . . . . 28 Gln CB . 19339 1 128 . 1 1 28 28 GLN N N 15 120.966 0.021 . 1 . . . . . 28 Gln N . 19339 1 129 . 1 1 29 29 SER H H 1 7.748 0.001 . 1 . . . . . 29 Ser H . 19339 1 130 . 1 1 29 29 SER C C 13 177.154 0.200 . 1 . . . . . 29 Ser C . 19339 1 131 . 1 1 29 29 SER CA C 13 61.383 0.024 . 1 . . . . . 29 Ser CA . 19339 1 132 . 1 1 29 29 SER CB C 13 63.030 0.011 . 1 . . . . . 29 Ser CB . 19339 1 133 . 1 1 29 29 SER N N 15 115.035 0.010 . 1 . . . . . 29 Ser N . 19339 1 134 . 1 1 30 30 LEU H H 1 7.329 0.002 . 1 . . . . . 30 Leu H . 19339 1 135 . 1 1 30 30 LEU C C 13 176.330 0.006 . 1 . . . . . 30 Leu C . 19339 1 136 . 1 1 30 30 LEU CA C 13 56.966 0.200 . 1 . . . . . 30 Leu CA . 19339 1 137 . 1 1 30 30 LEU CB C 13 41.909 0.070 . 1 . . . . . 30 Leu CB . 19339 1 138 . 1 1 30 30 LEU N N 15 119.176 0.016 . 1 . . . . . 30 Leu N . 19339 1 139 . 1 1 31 31 GLY H H 1 7.542 0.002 . 1 . . . . . 31 Gly H . 19339 1 140 . 1 1 31 31 GLY C C 13 178.853 0.003 . 1 . . . . . 31 Gly C . 19339 1 141 . 1 1 31 31 GLY CA C 13 44.961 0.025 . 1 . . . . . 31 Gly CA . 19339 1 142 . 1 1 31 31 GLY N N 15 103.882 0.014 . 1 . . . . . 31 Gly N . 19339 1 143 . 1 1 32 32 GLU H H 1 7.212 0.002 . 1 . . . . . 32 Glu H . 19339 1 144 . 1 1 32 32 GLU C C 13 177.574 0.200 . 1 . . . . . 32 Glu C . 19339 1 145 . 1 1 32 32 GLU CA C 13 54.673 0.200 . 1 . . . . . 32 Glu CA . 19339 1 146 . 1 1 32 32 GLU CB C 13 29.492 0.200 . 1 . . . . . 32 Glu CB . 19339 1 147 . 1 1 32 32 GLU N N 15 122.641 0.010 . 1 . . . . . 32 Glu N . 19339 1 148 . 1 1 33 33 PRO C C 13 175.165 0.200 . 1 . . . . . 33 Pro C . 19339 1 149 . 1 1 33 33 PRO CA C 13 64.250 0.200 . 1 . . . . . 33 Pro CA . 19339 1 150 . 1 1 33 33 PRO CB C 13 31.639 0.200 . 1 . . . . . 33 Pro CB . 19339 1 151 . 1 1 34 34 GLY H H 1 8.591 0.002 . 1 . . . . . 34 Gly H . 19339 1 152 . 1 1 34 34 GLY C C 13 178.432 0.011 . 1 . . . . . 34 Gly C . 19339 1 153 . 1 1 34 34 GLY CA C 13 45.175 0.010 . 1 . . . . . 34 Gly CA . 19339 1 154 . 1 1 34 34 GLY N N 15 108.157 0.007 . 1 . . . . . 34 Gly N . 19339 1 155 . 1 1 35 35 CYS H H 1 7.429 0.002 . 1 . . . . . 35 Cys H . 19339 1 156 . 1 1 35 35 CYS C C 13 178.139 0.003 . 1 . . . . . 35 Cys C . 19339 1 157 . 1 1 35 35 CYS CA C 13 58.930 0.200 . 1 . . . . . 35 Cys CA . 19339 1 158 . 1 1 35 35 CYS CB C 13 27.769 0.017 . 1 . . . . . 35 Cys CB . 19339 1 159 . 1 1 35 35 CYS N N 15 119.170 0.006 . 1 . . . . . 35 Cys N . 19339 1 160 . 1 1 36 36 THR H H 1 8.277 0.001 . 1 . . . . . 36 Thr H . 19339 1 161 . 1 1 36 36 THR C C 13 177.789 0.001 . 1 . . . . . 36 Thr C . 19339 1 162 . 1 1 36 36 THR CA C 13 60.438 0.200 . 1 . . . . . 36 Thr CA . 19339 1 163 . 1 1 36 36 THR CB C 13 71.860 0.075 . 1 . . . . . 36 Thr CB . 19339 1 164 . 1 1 36 36 THR N N 15 115.177 0.007 . 1 . . . . . 36 Thr N . 19339 1 165 . 1 1 37 37 GLN H H 1 8.776 0.002 . 1 . . . . . 37 Gln H . 19339 1 166 . 1 1 37 37 GLN C C 13 175.198 0.004 . 1 . . . . . 37 Gln C . 19339 1 167 . 1 1 37 37 GLN CA C 13 59.798 0.099 . 1 . . . . . 37 Gln CA . 19339 1 168 . 1 1 37 37 GLN CB C 13 27.749 0.029 . 1 . . . . . 37 Gln CB . 19339 1 169 . 1 1 37 37 GLN N N 15 121.239 0.008 . 1 . . . . . 37 Gln N . 19339 1 170 . 1 1 38 38 ALA H H 1 8.239 0.003 . 1 . . . . . 38 Ala H . 19339 1 171 . 1 1 38 38 ALA C C 13 172.082 0.002 . 1 . . . . . 38 Ala C . 19339 1 172 . 1 1 38 38 ALA CA C 13 55.346 0.200 . 1 . . . . . 38 Ala CA . 19339 1 173 . 1 1 38 38 ALA CB C 13 18.050 0.032 . 1 . . . . . 38 Ala CB . 19339 1 174 . 1 1 38 38 ALA N N 15 119.633 0.014 . 1 . . . . . 38 Ala N . 19339 1 175 . 1 1 39 39 GLN H H 1 7.613 0.002 . 1 . . . . . 39 Gln H . 19339 1 176 . 1 1 39 39 GLN C C 13 173.707 0.005 . 1 . . . . . 39 Gln C . 19339 1 177 . 1 1 39 39 GLN CA C 13 58.896 0.200 . 1 . . . . . 39 Gln CA . 19339 1 178 . 1 1 39 39 GLN CB C 13 28.906 0.023 . 1 . . . . . 39 Gln CB . 19339 1 179 . 1 1 39 39 GLN N N 15 118.683 0.009 . 1 . . . . . 39 Gln N . 19339 1 180 . 1 1 40 40 VAL H H 1 8.070 0.002 . 1 . . . . . 40 Val H . 19339 1 181 . 1 1 40 40 VAL C C 13 175.553 0.002 . 1 . . . . . 40 Val C . 19339 1 182 . 1 1 40 40 VAL CA C 13 66.680 0.030 . 1 . . . . . 40 Val CA . 19339 1 183 . 1 1 40 40 VAL CB C 13 31.206 0.027 . 1 . . . . . 40 Val CB . 19339 1 184 . 1 1 40 40 VAL N N 15 121.872 0.012 . 1 . . . . . 40 Val N . 19339 1 185 . 1 1 41 41 LEU H H 1 8.050 0.004 . 1 . . . . . 41 Leu H . 19339 1 186 . 1 1 41 41 LEU C C 13 172.473 0.007 . 1 . . . . . 41 Leu C . 19339 1 187 . 1 1 41 41 LEU CA C 13 58.057 0.079 . 1 . . . . . 41 Leu CA . 19339 1 188 . 1 1 41 41 LEU CB C 13 40.982 0.011 . 1 . . . . . 41 Leu CB . 19339 1 189 . 1 1 41 41 LEU N N 15 119.529 0.031 . 1 . . . . . 41 Leu N . 19339 1 190 . 1 1 42 42 SER H H 1 7.998 0.001 . 1 . . . . . 42 Ser H . 19339 1 191 . 1 1 42 42 SER C C 13 175.955 0.200 . 1 . . . . . 42 Ser C . 19339 1 192 . 1 1 42 42 SER CA C 13 61.530 0.060 . 1 . . . . . 42 Ser CA . 19339 1 193 . 1 1 42 42 SER CB C 13 62.530 0.007 . 1 . . . . . 42 Ser CB . 19339 1 194 . 1 1 42 42 SER N N 15 115.276 0.004 . 1 . . . . . 42 Ser N . 19339 1 195 . 1 1 43 43 ALA H H 1 8.058 0.002 . 1 . . . . . 43 Ala H . 19339 1 196 . 1 1 43 43 ALA C C 13 173.334 0.004 . 1 . . . . . 43 Ala C . 19339 1 197 . 1 1 43 43 ALA CA C 13 55.303 0.056 . 1 . . . . . 43 Ala CA . 19339 1 198 . 1 1 43 43 ALA CB C 13 18.137 0.089 . 1 . . . . . 43 Ala CB . 19339 1 199 . 1 1 43 43 ALA N N 15 123.946 0.017 . 1 . . . . . 43 Ala N . 19339 1 200 . 1 1 44 44 ALA H H 1 8.437 0.002 . 1 . . . . . 44 Ala H . 19339 1 201 . 1 1 44 44 ALA C C 13 173.481 0.003 . 1 . . . . . 44 Ala C . 19339 1 202 . 1 1 44 44 ALA CA C 13 55.565 0.061 . 1 . . . . . 44 Ala CA . 19339 1 203 . 1 1 44 44 ALA CB C 13 18.242 0.026 . 1 . . . . . 44 Ala CB . 19339 1 204 . 1 1 44 44 ALA N N 15 119.397 0.004 . 1 . . . . . 44 Ala N . 19339 1 205 . 1 1 45 45 THR H H 1 7.817 0.002 . 1 . . . . . 45 Thr H . 19339 1 206 . 1 1 45 45 THR C C 13 176.403 0.002 . 1 . . . . . 45 Thr C . 19339 1 207 . 1 1 45 45 THR CA C 13 66.547 0.039 . 1 . . . . . 45 Thr CA . 19339 1 208 . 1 1 45 45 THR CB C 13 68.749 0.038 . 1 . . . . . 45 Thr CB . 19339 1 209 . 1 1 45 45 THR N N 15 114.840 0.008 . 1 . . . . . 45 Thr N . 19339 1 210 . 1 1 46 46 ILE H H 1 7.649 0.002 . 1 . . . . . 46 Ile H . 19339 1 211 . 1 1 46 46 ILE C C 13 174.516 0.006 . 1 . . . . . 46 Ile C . 19339 1 212 . 1 1 46 46 ILE CA C 13 65.405 0.200 . 1 . . . . . 46 Ile CA . 19339 1 213 . 1 1 46 46 ILE CB C 13 38.051 0.006 . 1 . . . . . 46 Ile CB . 19339 1 214 . 1 1 46 46 ILE N N 15 123.940 0.014 . 1 . . . . . 46 Ile N . 19339 1 215 . 1 1 47 47 VAL H H 1 8.394 0.004 . 1 . . . . . 47 Val H . 19339 1 216 . 1 1 47 47 VAL C C 13 174.491 0.002 . 1 . . . . . 47 Val C . 19339 1 217 . 1 1 47 47 VAL CA C 13 67.837 0.051 . 1 . . . . . 47 Val CA . 19339 1 218 . 1 1 47 47 VAL CB C 13 31.629 0.047 . 1 . . . . . 47 Val CB . 19339 1 219 . 1 1 47 47 VAL N N 15 118.681 0.014 . 1 . . . . . 47 Val N . 19339 1 220 . 1 1 48 48 ALA H H 1 8.267 0.001 . 1 . . . . . 48 Ala H . 19339 1 221 . 1 1 48 48 ALA C C 13 173.564 0.005 . 1 . . . . . 48 Ala C . 19339 1 222 . 1 1 48 48 ALA CA C 13 55.515 0.200 . 1 . . . . . 48 Ala CA . 19339 1 223 . 1 1 48 48 ALA CB C 13 17.898 0.034 . 1 . . . . . 48 Ala CB . 19339 1 224 . 1 1 48 48 ALA N N 15 122.221 0.011 . 1 . . . . . 48 Ala N . 19339 1 225 . 1 1 49 49 LYS H H 1 7.804 0.004 . 1 . . . . . 49 Lys H . 19339 1 226 . 1 1 49 49 LYS C C 13 173.235 0.003 . 1 . . . . . 49 Lys C . 19339 1 227 . 1 1 49 49 LYS CA C 13 59.562 0.021 . 1 . . . . . 49 Lys CA . 19339 1 228 . 1 1 49 49 LYS CB C 13 32.234 0.023 . 1 . . . . . 49 Lys CB . 19339 1 229 . 1 1 49 49 LYS N N 15 119.126 0.007 . 1 . . . . . 49 Lys N . 19339 1 230 . 1 1 50 50 HIS H H 1 7.879 0.002 . 1 . . . . . 50 His H . 19339 1 231 . 1 1 50 50 HIS C C 13 173.926 0.009 . 1 . . . . . 50 His C . 19339 1 232 . 1 1 50 50 HIS CA C 13 59.905 0.200 . 1 . . . . . 50 His CA . 19339 1 233 . 1 1 50 50 HIS CB C 13 31.688 0.044 . 1 . . . . . 50 His CB . 19339 1 234 . 1 1 50 50 HIS N N 15 117.238 0.016 . 1 . . . . . 50 His N . 19339 1 235 . 1 1 51 51 THR H H 1 9.014 0.002 . 1 . . . . . 51 Thr H . 19339 1 236 . 1 1 51 51 THR C C 13 175.428 0.011 . 1 . . . . . 51 Thr C . 19339 1 237 . 1 1 51 51 THR CA C 13 66.359 0.200 . 1 . . . . . 51 Thr CA . 19339 1 238 . 1 1 51 51 THR CB C 13 68.318 0.028 . 1 . . . . . 51 Thr CB . 19339 1 239 . 1 1 51 51 THR N N 15 112.948 0.021 . 1 . . . . . 51 Thr N . 19339 1 240 . 1 1 52 52 SER H H 1 7.939 0.002 . 1 . . . . . 52 Ser H . 19339 1 241 . 1 1 52 52 SER C C 13 175.915 0.200 . 1 . . . . . 52 Ser C . 19339 1 242 . 1 1 52 52 SER CA C 13 62.468 0.036 . 1 . . . . . 52 Ser CA . 19339 1 243 . 1 1 52 52 SER CB C 13 62.504 0.200 . 1 . . . . . 52 Ser CB . 19339 1 244 . 1 1 52 52 SER N N 15 119.277 0.020 . 1 . . . . . 52 Ser N . 19339 1 245 . 1 1 53 53 ALA H H 1 7.243 0.002 . 1 . . . . . 53 Ala H . 19339 1 246 . 1 1 53 53 ALA C C 13 172.500 0.005 . 1 . . . . . 53 Ala C . 19339 1 247 . 1 1 53 53 ALA CA C 13 55.382 0.081 . 1 . . . . . 53 Ala CA . 19339 1 248 . 1 1 53 53 ALA CB C 13 18.005 0.013 . 1 . . . . . 53 Ala CB . 19339 1 249 . 1 1 53 53 ALA N N 15 123.862 0.008 . 1 . . . . . 53 Ala N . 19339 1 250 . 1 1 54 54 LEU H H 1 8.225 0.006 . 1 . . . . . 54 Leu H . 19339 1 251 . 1 1 54 54 LEU C C 13 173.116 0.002 . 1 . . . . . 54 Leu C . 19339 1 252 . 1 1 54 54 LEU CA C 13 57.978 0.033 . 1 . . . . . 54 Leu CA . 19339 1 253 . 1 1 54 54 LEU CB C 13 42.579 0.018 . 1 . . . . . 54 Leu CB . 19339 1 254 . 1 1 54 54 LEU N N 15 119.583 0.019 . 1 . . . . . 54 Leu N . 19339 1 255 . 1 1 55 55 CYS H H 1 8.642 0.002 . 1 . . . . . 55 Cys H . 19339 1 256 . 1 1 55 55 CYS C C 13 175.874 0.003 . 1 . . . . . 55 Cys C . 19339 1 257 . 1 1 55 55 CYS CA C 13 66.002 0.200 . 1 . . . . . 55 Cys CA . 19339 1 258 . 1 1 55 55 CYS CB C 13 26.282 0.044 . 1 . . . . . 55 Cys CB . 19339 1 259 . 1 1 55 55 CYS N N 15 118.632 0.010 . 1 . . . . . 55 Cys N . 19339 1 260 . 1 1 56 56 ASN H H 1 8.066 0.002 . 1 . . . . . 56 Asn H . 19339 1 261 . 1 1 56 56 ASN C C 13 175.332 0.001 . 1 . . . . . 56 Asn C . 19339 1 262 . 1 1 56 56 ASN CA C 13 56.834 0.200 . 1 . . . . . 56 Asn CA . 19339 1 263 . 1 1 56 56 ASN CB C 13 38.136 0.013 . 1 . . . . . 56 Asn CB . 19339 1 264 . 1 1 56 56 ASN N N 15 119.358 0.045 . 1 . . . . . 56 Asn N . 19339 1 265 . 1 1 57 57 SER H H 1 8.524 0.003 . 1 . . . . . 57 Ser H . 19339 1 266 . 1 1 57 57 SER C C 13 176.243 0.200 . 1 . . . . . 57 Ser C . 19339 1 267 . 1 1 57 57 SER CA C 13 63.168 0.200 . 1 . . . . . 57 Ser CA . 19339 1 268 . 1 1 57 57 SER CB C 13 62.563 0.200 . 1 . . . . . 57 Ser CB . 19339 1 269 . 1 1 57 57 SER N N 15 117.260 0.020 . 1 . . . . . 57 Ser N . 19339 1 270 . 1 1 58 58 CYS H H 1 8.352 0.002 . 1 . . . . . 58 Cys H . 19339 1 271 . 1 1 58 58 CYS C C 13 176.507 0.001 . 1 . . . . . 58 Cys C . 19339 1 272 . 1 1 58 58 CYS CA C 13 64.952 0.200 . 1 . . . . . 58 Cys CA . 19339 1 273 . 1 1 58 58 CYS CB C 13 27.908 0.074 . 1 . . . . . 58 Cys CB . 19339 1 274 . 1 1 58 58 CYS N N 15 120.102 0.022 . 1 . . . . . 58 Cys N . 19339 1 275 . 1 1 59 59 ARG H H 1 7.865 0.002 . 1 . . . . . 59 Arg H . 19339 1 276 . 1 1 59 59 ARG C C 13 173.194 0.005 . 1 . . . . . 59 Arg C . 19339 1 277 . 1 1 59 59 ARG CA C 13 60.008 0.048 . 1 . . . . . 59 Arg CA . 19339 1 278 . 1 1 59 59 ARG CB C 13 29.769 0.025 . 1 . . . . . 59 Arg CB . 19339 1 279 . 1 1 59 59 ARG N N 15 120.553 0.009 . 1 . . . . . 59 Arg N . 19339 1 280 . 1 1 60 60 LEU H H 1 8.024 0.002 . 1 . . . . . 60 Leu H . 19339 1 281 . 1 1 60 60 LEU C C 13 173.943 0.005 . 1 . . . . . 60 Leu C . 19339 1 282 . 1 1 60 60 LEU CA C 13 57.806 0.200 . 1 . . . . . 60 Leu CA . 19339 1 283 . 1 1 60 60 LEU CB C 13 41.650 0.028 . 1 . . . . . 60 Leu CB . 19339 1 284 . 1 1 60 60 LEU N N 15 121.619 0.019 . 1 . . . . . 60 Leu N . 19339 1 285 . 1 1 61 61 ALA H H 1 8.083 0.006 . 1 . . . . . 61 Ala H . 19339 1 286 . 1 1 61 61 ALA C C 13 172.653 0.002 . 1 . . . . . 61 Ala C . 19339 1 287 . 1 1 61 61 ALA CA C 13 55.169 0.200 . 1 . . . . . 61 Ala CA . 19339 1 288 . 1 1 61 61 ALA CB C 13 16.700 0.035 . 1 . . . . . 61 Ala CB . 19339 1 289 . 1 1 61 61 ALA N N 15 121.183 0.026 . 1 . . . . . 61 Ala N . 19339 1 290 . 1 1 62 62 SER H H 1 7.938 0.001 . 1 . . . . . 62 Ser H . 19339 1 291 . 1 1 62 62 SER C C 13 178.248 0.200 . 1 . . . . . 62 Ser C . 19339 1 292 . 1 1 62 62 SER CA C 13 61.570 0.030 . 1 . . . . . 62 Ser CA . 19339 1 293 . 1 1 62 62 SER CB C 13 63.045 0.035 . 1 . . . . . 62 Ser CB . 19339 1 294 . 1 1 62 62 SER N N 15 111.628 0.007 . 1 . . . . . 62 Ser N . 19339 1 295 . 1 1 63 63 ALA H H 1 7.186 0.002 . 1 . . . . . 63 Ala H . 19339 1 296 . 1 1 63 63 ALA C C 13 174.274 0.200 . 1 . . . . . 63 Ala C . 19339 1 297 . 1 1 63 63 ALA CA C 13 53.662 0.046 . 1 . . . . . 63 Ala CA . 19339 1 298 . 1 1 63 63 ALA CB C 13 18.762 0.005 . 1 . . . . . 63 Ala CB . 19339 1 299 . 1 1 63 63 ALA N N 15 120.703 0.007 . 1 . . . . . 63 Ala N . 19339 1 300 . 1 1 64 64 ARG H H 1 7.392 0.002 . 1 . . . . . 64 Arg H . 19339 1 301 . 1 1 64 64 ARG C C 13 176.580 0.001 . 1 . . . . . 64 Arg C . 19339 1 302 . 1 1 64 64 ARG CA C 13 56.825 0.200 . 1 . . . . . 64 Arg CA . 19339 1 303 . 1 1 64 64 ARG CB C 13 31.636 0.035 . 1 . . . . . 64 Arg CB . 19339 1 304 . 1 1 64 64 ARG N N 15 115.473 0.006 . 1 . . . . . 64 Arg N . 19339 1 305 . 1 1 65 65 THR H H 1 7.353 0.002 . 1 . . . . . 65 Thr H . 19339 1 306 . 1 1 65 65 THR C C 13 180.641 0.004 . 1 . . . . . 65 Thr C . 19339 1 307 . 1 1 65 65 THR CA C 13 61.292 0.058 . 1 . . . . . 65 Thr CA . 19339 1 308 . 1 1 65 65 THR CB C 13 69.372 0.023 . 1 . . . . . 65 Thr CB . 19339 1 309 . 1 1 65 65 THR N N 15 114.136 0.002 . 1 . . . . . 65 Thr N . 19339 1 310 . 1 1 66 66 ALA H H 1 8.587 0.003 . 1 . . . . . 66 Ala H . 19339 1 311 . 1 1 66 66 ALA C C 13 175.137 0.200 . 1 . . . . . 66 Ala C . 19339 1 312 . 1 1 66 66 ALA CA C 13 51.841 0.031 . 1 . . . . . 66 Ala CA . 19339 1 313 . 1 1 66 66 ALA CB C 13 19.306 0.016 . 1 . . . . . 66 Ala CB . 19339 1 314 . 1 1 66 66 ALA N N 15 128.147 0.004 . 1 . . . . . 66 Ala N . 19339 1 315 . 1 1 67 67 ASN H H 1 8.388 0.002 . 1 . . . . . 67 Asn H . 19339 1 316 . 1 1 67 67 ASN C C 13 178.703 0.200 . 1 . . . . . 67 Asn C . 19339 1 317 . 1 1 67 67 ASN CA C 13 51.564 0.200 . 1 . . . . . 67 Asn CA . 19339 1 318 . 1 1 67 67 ASN CB C 13 39.488 0.200 . 1 . . . . . 67 Asn CB . 19339 1 319 . 1 1 67 67 ASN N N 15 121.865 0.018 . 1 . . . . . 67 Asn N . 19339 1 320 . 1 1 68 68 PRO C C 13 173.681 0.200 . 1 . . . . . 68 Pro C . 19339 1 321 . 1 1 68 68 PRO CA C 13 65.243 0.200 . 1 . . . . . 68 Pro CA . 19339 1 322 . 1 1 68 68 PRO CB C 13 32.261 0.200 . 1 . . . . . 68 Pro CB . 19339 1 323 . 1 1 69 69 THR H H 1 7.792 0.002 . 1 . . . . . 69 Thr H . 19339 1 324 . 1 1 69 69 THR C C 13 176.718 0.001 . 1 . . . . . 69 Thr C . 19339 1 325 . 1 1 69 69 THR CA C 13 66.294 0.200 . 1 . . . . . 69 Thr CA . 19339 1 326 . 1 1 69 69 THR CB C 13 68.269 0.200 . 1 . . . . . 69 Thr CB . 19339 1 327 . 1 1 69 69 THR N N 15 115.686 0.024 . 1 . . . . . 69 Thr N . 19339 1 328 . 1 1 70 70 ALA H H 1 7.546 0.002 . 1 . . . . . 70 Ala H . 19339 1 329 . 1 1 70 70 ALA C C 13 174.527 0.001 . 1 . . . . . 70 Ala C . 19339 1 330 . 1 1 70 70 ALA CA C 13 54.664 0.081 . 1 . . . . . 70 Ala CA . 19339 1 331 . 1 1 70 70 ALA CB C 13 18.307 0.042 . 1 . . . . . 70 Ala CB . 19339 1 332 . 1 1 70 70 ALA N N 15 125.437 0.007 . 1 . . . . . 70 Ala N . 19339 1 333 . 1 1 71 71 LYS H H 1 8.387 0.005 . 1 . . . . . 71 Lys H . 19339 1 334 . 1 1 71 71 LYS C C 13 174.307 0.002 . 1 . . . . . 71 Lys C . 19339 1 335 . 1 1 71 71 LYS CA C 13 61.261 0.059 . 1 . . . . . 71 Lys CA . 19339 1 336 . 1 1 71 71 LYS CB C 13 32.944 0.022 . 1 . . . . . 71 Lys CB . 19339 1 337 . 1 1 71 71 LYS N N 15 117.763 0.006 . 1 . . . . . 71 Lys N . 19339 1 338 . 1 1 72 72 ARG H H 1 7.346 0.002 . 1 . . . . . 72 Arg H . 19339 1 339 . 1 1 72 72 ARG C C 13 174.379 0.003 . 1 . . . . . 72 Arg C . 19339 1 340 . 1 1 72 72 ARG CA C 13 58.954 0.095 . 1 . . . . . 72 Arg CA . 19339 1 341 . 1 1 72 72 ARG CB C 13 30.097 0.050 . 1 . . . . . 72 Arg CB . 19339 1 342 . 1 1 72 72 ARG N N 15 115.698 0.003 . 1 . . . . . 72 Arg N . 19339 1 343 . 1 1 73 73 GLN H H 1 7.870 0.002 . 1 . . . . . 73 Gln H . 19339 1 344 . 1 1 73 73 GLN C C 13 174.463 0.012 . 1 . . . . . 73 Gln C . 19339 1 345 . 1 1 73 73 GLN CA C 13 58.317 0.065 . 1 . . . . . 73 Gln CA . 19339 1 346 . 1 1 73 73 GLN CB C 13 28.081 0.042 . 1 . . . . . 73 Gln CB . 19339 1 347 . 1 1 73 73 GLN N N 15 119.832 0.009 . 1 . . . . . 73 Gln N . 19339 1 348 . 1 1 74 74 PHE H H 1 8.446 0.003 . 1 . . . . . 74 Phe H . 19339 1 349 . 1 1 74 74 PHE C C 13 174.513 0.014 . 1 . . . . . 74 Phe C . 19339 1 350 . 1 1 74 74 PHE CA C 13 62.777 0.061 . 1 . . . . . 74 Phe CA . 19339 1 351 . 1 1 74 74 PHE CB C 13 39.001 0.018 . 1 . . . . . 74 Phe CB . 19339 1 352 . 1 1 74 74 PHE N N 15 118.387 0.011 . 1 . . . . . 74 Phe N . 19339 1 353 . 1 1 75 75 VAL H H 1 7.533 0.002 . 1 . . . . . 75 Val H . 19339 1 354 . 1 1 75 75 VAL C C 13 174.522 0.004 . 1 . . . . . 75 Val C . 19339 1 355 . 1 1 75 75 VAL CA C 13 66.846 0.056 . 1 . . . . . 75 Val CA . 19339 1 356 . 1 1 75 75 VAL CB C 13 31.870 0.086 . 1 . . . . . 75 Val CB . 19339 1 357 . 1 1 75 75 VAL N N 15 118.101 0.004 . 1 . . . . . 75 Val N . 19339 1 358 . 1 1 76 76 GLN H H 1 8.339 0.002 . 1 . . . . . 76 Gln H . 19339 1 359 . 1 1 76 76 GLN C C 13 173.918 0.200 . 1 . . . . . 76 Gln C . 19339 1 360 . 1 1 76 76 GLN CA C 13 59.064 0.200 . 1 . . . . . 76 Gln CA . 19339 1 361 . 1 1 76 76 GLN CB C 13 27.990 0.200 . 1 . . . . . 76 Gln CB . 19339 1 362 . 1 1 76 76 GLN N N 15 121.351 0.017 . 1 . . . . . 76 Gln N . 19339 1 363 . 1 1 77 77 SER H H 1 8.976 0.004 . 1 . . . . . 77 Ser H . 19339 1 364 . 1 1 77 77 SER C C 13 177.073 0.200 . 1 . . . . . 77 Ser C . 19339 1 365 . 1 1 77 77 SER CA C 13 64.021 0.058 . 1 . . . . . 77 Ser CA . 19339 1 366 . 1 1 77 77 SER CB C 13 64.079 0.200 . 1 . . . . . 77 Ser CB . 19339 1 367 . 1 1 77 77 SER N N 15 116.816 0.011 . 1 . . . . . 77 Ser N . 19339 1 368 . 1 1 78 78 ALA H H 1 7.921 0.002 . 1 . . . . . 78 Ala H . 19339 1 369 . 1 1 78 78 ALA C C 13 173.129 0.001 . 1 . . . . . 78 Ala C . 19339 1 370 . 1 1 78 78 ALA CA C 13 55.614 0.045 . 1 . . . . . 78 Ala CA . 19339 1 371 . 1 1 78 78 ALA CB C 13 17.778 0.017 . 1 . . . . . 78 Ala CB . 19339 1 372 . 1 1 78 78 ALA N N 15 123.386 0.018 . 1 . . . . . 78 Ala N . 19339 1 373 . 1 1 79 79 LYS H H 1 7.714 0.003 . 1 . . . . . 79 Lys H . 19339 1 374 . 1 1 79 79 LYS C C 13 174.384 0.003 . 1 . . . . . 79 Lys C . 19339 1 375 . 1 1 79 79 LYS CA C 13 59.651 0.038 . 1 . . . . . 79 Lys CA . 19339 1 376 . 1 1 79 79 LYS CB C 13 32.073 0.008 . 1 . . . . . 79 Lys CB . 19339 1 377 . 1 1 79 79 LYS N N 15 118.912 0.010 . 1 . . . . . 79 Lys N . 19339 1 378 . 1 1 80 80 GLU H H 1 8.354 0.004 . 1 . . . . . 80 Glu H . 19339 1 379 . 1 1 80 80 GLU C C 13 171.666 0.001 . 1 . . . . . 80 Glu C . 19339 1 380 . 1 1 80 80 GLU CA C 13 59.188 0.020 . 1 . . . . . 80 Glu CA . 19339 1 381 . 1 1 80 80 GLU CB C 13 29.785 0.004 . 1 . . . . . 80 Glu CB . 19339 1 382 . 1 1 80 80 GLU N N 15 119.447 0.030 . 1 . . . . . 80 Glu N . 19339 1 383 . 1 1 81 81 VAL H H 1 8.883 0.003 . 1 . . . . . 81 Val H . 19339 1 384 . 1 1 81 81 VAL C C 13 174.550 0.004 . 1 . . . . . 81 Val C . 19339 1 385 . 1 1 81 81 VAL CA C 13 67.178 0.025 . 1 . . . . . 81 Val CA . 19339 1 386 . 1 1 81 81 VAL CB C 13 31.554 0.011 . 1 . . . . . 81 Val CB . 19339 1 387 . 1 1 81 81 VAL N N 15 121.442 0.015 . 1 . . . . . 81 Val N . 19339 1 388 . 1 1 82 82 ALA H H 1 8.446 0.002 . 1 . . . . . 82 Ala H . 19339 1 389 . 1 1 82 82 ALA C C 13 171.935 0.001 . 1 . . . . . 82 Ala C . 19339 1 390 . 1 1 82 82 ALA CA C 13 55.894 0.063 . 1 . . . . . 82 Ala CA . 19339 1 391 . 1 1 82 82 ALA CB C 13 18.240 0.041 . 1 . . . . . 82 Ala CB . 19339 1 392 . 1 1 82 82 ALA N N 15 125.280 0.008 . 1 . . . . . 82 Ala N . 19339 1 393 . 1 1 83 83 ASN H H 1 8.916 0.001 . 1 . . . . . 83 Asn H . 19339 1 394 . 1 1 83 83 ASN C C 13 174.804 0.006 . 1 . . . . . 83 Asn C . 19339 1 395 . 1 1 83 83 ASN CA C 13 56.131 0.035 . 1 . . . . . 83 Asn CA . 19339 1 396 . 1 1 83 83 ASN CB C 13 38.013 0.019 . 1 . . . . . 83 Asn CB . 19339 1 397 . 1 1 83 83 ASN N N 15 118.427 0.007 . 1 . . . . . 83 Asn N . 19339 1 398 . 1 1 84 84 SER H H 1 8.232 0.002 . 1 . . . . . 84 Ser H . 19339 1 399 . 1 1 84 84 SER C C 13 174.369 0.200 . 1 . . . . . 84 Ser C . 19339 1 400 . 1 1 84 84 SER CA C 13 62.430 0.200 . 1 . . . . . 84 Ser CA . 19339 1 401 . 1 1 84 84 SER CB C 13 62.430 0.200 . 1 . . . . . 84 Ser CB . 19339 1 402 . 1 1 84 84 SER N N 15 115.831 0.017 . 1 . . . . . 84 Ser N . 19339 1 403 . 1 1 85 85 THR H H 1 8.396 0.004 . 1 . . . . . 85 Thr H . 19339 1 404 . 1 1 85 85 THR C C 13 177.922 0.200 . 1 . . . . . 85 Thr C . 19339 1 405 . 1 1 85 85 THR CA C 13 68.044 0.049 . 1 . . . . . 85 Thr CA . 19339 1 406 . 1 1 85 85 THR CB C 13 68.092 0.200 . 1 . . . . . 85 Thr CB . 19339 1 407 . 1 1 85 85 THR N N 15 123.466 0.032 . 1 . . . . . 85 Thr N . 19339 1 408 . 1 1 86 86 ALA H H 1 8.095 0.001 . 1 . . . . . 86 Ala H . 19339 1 409 . 1 1 86 86 ALA C C 13 172.123 0.002 . 1 . . . . . 86 Ala C . 19339 1 410 . 1 1 86 86 ALA CA C 13 55.414 0.009 . 1 . . . . . 86 Ala CA . 19339 1 411 . 1 1 86 86 ALA CB C 13 17.800 0.200 . 1 . . . . . 86 Ala CB . 19339 1 412 . 1 1 86 86 ALA N N 15 124.247 0.007 . 1 . . . . . 86 Ala N . 19339 1 413 . 1 1 87 87 ASN H H 1 7.796 0.002 . 1 . . . . . 87 Asn H . 19339 1 414 . 1 1 87 87 ASN C C 13 175.508 0.001 . 1 . . . . . 87 Asn C . 19339 1 415 . 1 1 87 87 ASN CA C 13 56.143 0.018 . 1 . . . . . 87 Asn CA . 19339 1 416 . 1 1 87 87 ASN CB C 13 38.261 0.030 . 1 . . . . . 87 Asn CB . 19339 1 417 . 1 1 87 87 ASN N N 15 115.898 0.011 . 1 . . . . . 87 Asn N . 19339 1 418 . 1 1 88 88 LEU H H 1 7.764 0.002 . 1 . . . . . 88 Leu H . 19339 1 419 . 1 1 88 88 LEU C C 13 174.424 0.006 . 1 . . . . . 88 Leu C . 19339 1 420 . 1 1 88 88 LEU CA C 13 58.688 0.200 . 1 . . . . . 88 Leu CA . 19339 1 421 . 1 1 88 88 LEU CB C 13 41.365 0.200 . 1 . . . . . 88 Leu CB . 19339 1 422 . 1 1 88 88 LEU N N 15 122.729 0.006 . 1 . . . . . 88 Leu N . 19339 1 423 . 1 1 89 89 VAL H H 1 8.874 0.003 . 1 . . . . . 89 Val H . 19339 1 424 . 1 1 89 89 VAL C C 13 175.400 0.003 . 1 . . . . . 89 Val C . 19339 1 425 . 1 1 89 89 VAL CA C 13 67.726 0.200 . 1 . . . . . 89 Val CA . 19339 1 426 . 1 1 89 89 VAL CB C 13 31.434 0.069 . 1 . . . . . 89 Val CB . 19339 1 427 . 1 1 89 89 VAL N N 15 120.164 0.007 . 1 . . . . . 89 Val N . 19339 1 428 . 1 1 90 90 LYS H H 1 7.939 0.004 . 1 . . . . . 90 Lys H . 19339 1 429 . 1 1 90 90 LYS C C 13 173.571 0.005 . 1 . . . . . 90 Lys C . 19339 1 430 . 1 1 90 90 LYS CA C 13 60.084 0.007 . 1 . . . . . 90 Lys CA . 19339 1 431 . 1 1 90 90 LYS CB C 13 32.226 0.052 . 1 . . . . . 90 Lys CB . 19339 1 432 . 1 1 90 90 LYS N N 15 119.527 0.041 . 1 . . . . . 90 Lys N . 19339 1 433 . 1 1 91 91 THR H H 1 7.660 0.004 . 1 . . . . . 91 Thr H . 19339 1 434 . 1 1 91 91 THR C C 13 176.357 0.001 . 1 . . . . . 91 Thr C . 19339 1 435 . 1 1 91 91 THR CA C 13 66.203 0.200 . 1 . . . . . 91 Thr CA . 19339 1 436 . 1 1 91 91 THR CB C 13 68.700 0.004 . 1 . . . . . 91 Thr CB . 19339 1 437 . 1 1 91 91 THR N N 15 113.788 0.010 . 1 . . . . . 91 Thr N . 19339 1 438 . 1 1 92 92 ILE H H 1 7.923 0.002 . 1 . . . . . 92 Ile H . 19339 1 439 . 1 1 92 92 ILE C C 13 175.019 0.004 . 1 . . . . . 92 Ile C . 19339 1 440 . 1 1 92 92 ILE CA C 13 64.837 0.039 . 1 . . . . . 92 Ile CA . 19339 1 441 . 1 1 92 92 ILE CB C 13 37.879 0.002 . 1 . . . . . 92 Ile CB . 19339 1 442 . 1 1 92 92 ILE N N 15 123.428 0.036 . 1 . . . . . 92 Ile N . 19339 1 443 . 1 1 93 93 LYS H H 1 8.335 0.002 . 1 . . . . . 93 Lys H . 19339 1 444 . 1 1 93 93 LYS C C 13 174.612 0.003 . 1 . . . . . 93 Lys C . 19339 1 445 . 1 1 93 93 LYS CA C 13 59.112 0.200 . 1 . . . . . 93 Lys CA . 19339 1 446 . 1 1 93 93 LYS CB C 13 31.925 0.037 . 1 . . . . . 93 Lys CB . 19339 1 447 . 1 1 93 93 LYS N N 15 119.797 0.025 . 1 . . . . . 93 Lys N . 19339 1 448 . 1 1 94 94 ALA H H 1 7.348 0.002 . 1 . . . . . 94 Ala H . 19339 1 449 . 1 1 94 94 ALA C C 13 174.454 0.004 . 1 . . . . . 94 Ala C . 19339 1 450 . 1 1 94 94 ALA CA C 13 53.528 0.076 . 1 . . . . . 94 Ala CA . 19339 1 451 . 1 1 94 94 ALA CB C 13 18.347 0.047 . 1 . . . . . 94 Ala CB . 19339 1 452 . 1 1 94 94 ALA N N 15 119.896 0.006 . 1 . . . . . 94 Ala N . 19339 1 453 . 1 1 95 95 LEU H H 1 7.325 0.002 . 1 . . . . . 95 Leu H . 19339 1 454 . 1 1 95 95 LEU C C 13 176.226 0.005 . 1 . . . . . 95 Leu C . 19339 1 455 . 1 1 95 95 LEU CA C 13 56.020 0.032 . 1 . . . . . 95 Leu CA . 19339 1 456 . 1 1 95 95 LEU CB C 13 41.678 0.030 . 1 . . . . . 95 Leu CB . 19339 1 457 . 1 1 95 95 LEU N N 15 118.931 0.005 . 1 . . . . . 95 Leu N . 19339 1 458 . 1 1 96 96 ASP H H 1 8.070 0.001 . 1 . . . . . 96 Asp H . 19339 1 459 . 1 1 96 96 ASP C C 13 176.208 0.200 . 1 . . . . . 96 Asp C . 19339 1 460 . 1 1 96 96 ASP CA C 13 55.170 0.046 . 1 . . . . . 96 Asp CA . 19339 1 461 . 1 1 96 96 ASP CB C 13 42.067 0.020 . 1 . . . . . 96 Asp CB . 19339 1 462 . 1 1 96 96 ASP N N 15 118.987 0.010 . 1 . . . . . 96 Asp N . 19339 1 463 . 1 1 97 97 GLY H H 1 7.915 0.004 . 1 . . . . . 97 Gly H . 19339 1 464 . 1 1 97 97 GLY C C 13 179.128 0.001 . 1 . . . . . 97 Gly C . 19339 1 465 . 1 1 97 97 GLY CA C 13 45.625 0.055 . 1 . . . . . 97 Gly CA . 19339 1 466 . 1 1 97 97 GLY N N 15 107.076 0.011 . 1 . . . . . 97 Gly N . 19339 1 467 . 1 1 98 98 ASP H H 1 7.981 0.002 . 1 . . . . . 98 Asp H . 19339 1 468 . 1 1 98 98 ASP C C 13 178.182 0.005 . 1 . . . . . 98 Asp C . 19339 1 469 . 1 1 98 98 ASP CA C 13 54.293 0.066 . 1 . . . . . 98 Asp CA . 19339 1 470 . 1 1 98 98 ASP CB C 13 40.974 0.011 . 1 . . . . . 98 Asp CB . 19339 1 471 . 1 1 98 98 ASP N N 15 121.887 0.009 . 1 . . . . . 98 Asp N . 19339 1 472 . 1 1 99 99 PHE H H 1 8.734 0.002 . 1 . . . . . 99 Phe H . 19339 1 473 . 1 1 99 99 PHE C C 13 177.646 0.001 . 1 . . . . . 99 Phe C . 19339 1 474 . 1 1 99 99 PHE CA C 13 58.009 0.061 . 1 . . . . . 99 Phe CA . 19339 1 475 . 1 1 99 99 PHE CB C 13 38.152 0.023 . 1 . . . . . 99 Phe CB . 19339 1 476 . 1 1 99 99 PHE N N 15 126.936 0.016 . 1 . . . . . 99 Phe N . 19339 1 477 . 1 1 100 100 THR H H 1 7.937 0.003 . 1 . . . . . 100 Thr H . 19339 1 478 . 1 1 100 100 THR C C 13 177.725 0.005 . 1 . . . . . 100 Thr C . 19339 1 479 . 1 1 100 100 THR CA C 13 59.574 0.028 . 1 . . . . . 100 Thr CA . 19339 1 480 . 1 1 100 100 THR CB C 13 72.285 0.060 . 1 . . . . . 100 Thr CB . 19339 1 481 . 1 1 100 100 THR N N 15 116.345 0.017 . 1 . . . . . 100 Thr N . 19339 1 482 . 1 1 101 101 GLU H H 1 8.949 0.002 . 1 . . . . . 101 Glu H . 19339 1 483 . 1 1 101 101 GLU C C 13 173.921 0.200 . 1 . . . . . 101 Glu C . 19339 1 484 . 1 1 101 101 GLU CA C 13 59.198 0.007 . 1 . . . . . 101 Glu CA . 19339 1 485 . 1 1 101 101 GLU CB C 13 28.754 0.200 . 1 . . . . . 101 Glu CB . 19339 1 486 . 1 1 101 101 GLU N N 15 121.274 0.016 . 1 . . . . . 101 Glu N . 19339 1 487 . 1 1 102 102 GLU H H 1 8.637 0.002 . 1 . . . . . 102 Glu H . 19339 1 488 . 1 1 102 102 GLU C C 13 173.933 0.003 . 1 . . . . . 102 Glu C . 19339 1 489 . 1 1 102 102 GLU CA C 13 59.779 0.052 . 1 . . . . . 102 Glu CA . 19339 1 490 . 1 1 102 102 GLU CB C 13 28.790 0.014 . 1 . . . . . 102 Glu CB . 19339 1 491 . 1 1 102 102 GLU N N 15 119.959 0.008 . 1 . . . . . 102 Glu N . 19339 1 492 . 1 1 103 103 ASN H H 1 7.673 0.002 . 1 . . . . . 103 Asn H . 19339 1 493 . 1 1 103 103 ASN C C 13 174.191 0.200 . 1 . . . . . 103 Asn C . 19339 1 494 . 1 1 103 103 ASN CA C 13 55.375 0.097 . 1 . . . . . 103 Asn CA . 19339 1 495 . 1 1 103 103 ASN CB C 13 37.825 0.007 . 1 . . . . . 103 Asn CB . 19339 1 496 . 1 1 103 103 ASN N N 15 118.987 0.011 . 1 . . . . . 103 Asn N . 19339 1 497 . 1 1 104 104 ARG H H 1 8.454 0.003 . 1 . . . . . 104 Arg H . 19339 1 498 . 1 1 104 104 ARG C C 13 174.392 0.001 . 1 . . . . . 104 Arg C . 19339 1 499 . 1 1 104 104 ARG CA C 13 60.663 0.098 . 1 . . . . . 104 Arg CA . 19339 1 500 . 1 1 104 104 ARG CB C 13 29.759 0.018 . 1 . . . . . 104 Arg CB . 19339 1 501 . 1 1 104 104 ARG N N 15 123.948 0.018 . 1 . . . . . 104 Arg N . 19339 1 502 . 1 1 105 105 ALA H H 1 8.215 0.002 . 1 . . . . . 105 Ala H . 19339 1 503 . 1 1 105 105 ALA C C 13 171.911 0.003 . 1 . . . . . 105 Ala C . 19339 1 504 . 1 1 105 105 ALA CA C 13 55.416 0.065 . 1 . . . . . 105 Ala CA . 19339 1 505 . 1 1 105 105 ALA CB C 13 17.871 0.200 . 1 . . . . . 105 Ala CB . 19339 1 506 . 1 1 105 105 ALA N N 15 122.027 0.014 . 1 . . . . . 105 Ala N . 19339 1 507 . 1 1 106 106 GLN H H 1 7.831 0.002 . 1 . . . . . 106 Gln H . 19339 1 508 . 1 1 106 106 GLN C C 13 173.753 0.200 . 1 . . . . . 106 Gln C . 19339 1 509 . 1 1 106 106 GLN CA C 13 58.806 0.037 . 1 . . . . . 106 Gln CA . 19339 1 510 . 1 1 106 106 GLN CB C 13 28.264 0.037 . 1 . . . . . 106 Gln CB . 19339 1 511 . 1 1 106 106 GLN N N 15 118.668 0.005 . 1 . . . . . 106 Gln N . 19339 1 512 . 1 1 107 107 CYS H H 1 7.823 0.002 . 1 . . . . . 107 Cys H . 19339 1 513 . 1 1 107 107 CYS C C 13 176.842 0.200 . 1 . . . . . 107 Cys C . 19339 1 514 . 1 1 107 107 CYS CA C 13 63.014 0.011 . 1 . . . . . 107 Cys CA . 19339 1 515 . 1 1 107 107 CYS CB C 13 26.720 0.021 . 1 . . . . . 107 Cys CB . 19339 1 516 . 1 1 107 107 CYS N N 15 119.809 0.010 . 1 . . . . . 107 Cys N . 19339 1 517 . 1 1 108 108 ARG H H 1 8.157 0.003 . 1 . . . . . 108 Arg H . 19339 1 518 . 1 1 108 108 ARG C C 13 172.660 0.002 . 1 . . . . . 108 Arg C . 19339 1 519 . 1 1 108 108 ARG CA C 13 59.801 0.200 . 1 . . . . . 108 Arg CA . 19339 1 520 . 1 1 108 108 ARG CB C 13 30.168 0.009 . 1 . . . . . 108 Arg CB . 19339 1 521 . 1 1 108 108 ARG N N 15 117.941 0.006 . 1 . . . . . 108 Arg N . 19339 1 522 . 1 1 109 109 ALA H H 1 8.146 0.002 . 1 . . . . . 109 Ala H . 19339 1 523 . 1 1 109 109 ALA C C 13 173.179 0.001 . 1 . . . . . 109 Ala C . 19339 1 524 . 1 1 109 109 ALA CA C 13 54.905 0.200 . 1 . . . . . 109 Ala CA . 19339 1 525 . 1 1 109 109 ALA CB C 13 17.817 0.041 . 1 . . . . . 109 Ala CB . 19339 1 526 . 1 1 109 109 ALA N N 15 122.167 0.023 . 1 . . . . . 109 Ala N . 19339 1 527 . 1 1 110 110 ALA H H 1 7.585 0.001 . 1 . . . . . 110 Ala H . 19339 1 528 . 1 1 110 110 ALA C C 13 174.006 0.003 . 1 . . . . . 110 Ala C . 19339 1 529 . 1 1 110 110 ALA CA C 13 53.536 0.056 . 1 . . . . . 110 Ala CA . 19339 1 530 . 1 1 110 110 ALA CB C 13 18.745 0.037 . 1 . . . . . 110 Ala CB . 19339 1 531 . 1 1 110 110 ALA N N 15 118.440 0.007 . 1 . . . . . 110 Ala N . 19339 1 532 . 1 1 111 111 THR H H 1 7.876 0.003 . 1 . . . . . 111 Thr H . 19339 1 533 . 1 1 111 111 THR C C 13 177.073 0.200 . 1 . . . . . 111 Thr C . 19339 1 534 . 1 1 111 111 THR CA C 13 64.877 0.076 . 1 . . . . . 111 Thr CA . 19339 1 535 . 1 1 111 111 THR CB C 13 69.753 0.057 . 1 . . . . . 111 Thr CB . 19339 1 536 . 1 1 111 111 THR N N 15 109.954 0.004 . 1 . . . . . 111 Thr N . 19339 1 537 . 1 1 112 112 ALA H H 1 7.239 0.004 . 1 . . . . . 112 Ala H . 19339 1 538 . 1 1 112 112 ALA C C 13 176.135 0.200 . 1 . . . . . 112 Ala C . 19339 1 539 . 1 1 112 112 ALA CA C 13 57.399 0.200 . 1 . . . . . 112 Ala CA . 19339 1 540 . 1 1 112 112 ALA CB C 13 15.784 0.200 . 1 . . . . . 112 Ala CB . 19339 1 541 . 1 1 112 112 ALA N N 15 124.472 0.008 . 1 . . . . . 112 Ala N . 19339 1 542 . 1 1 113 113 PRO C C 13 173.267 0.200 . 1 . . . . . 113 Pro C . 19339 1 543 . 1 1 113 113 PRO CA C 13 65.366 0.200 . 1 . . . . . 113 Pro CA . 19339 1 544 . 1 1 113 113 PRO CB C 13 31.052 0.200 . 1 . . . . . 113 Pro CB . 19339 1 545 . 1 1 114 114 LEU H H 1 6.550 0.001 . 1 . . . . . 114 Leu H . 19339 1 546 . 1 1 114 114 LEU C C 13 175.714 0.002 . 1 . . . . . 114 Leu C . 19339 1 547 . 1 1 114 114 LEU CA C 13 57.427 0.051 . 1 . . . . . 114 Leu CA . 19339 1 548 . 1 1 114 114 LEU CB C 13 41.572 0.056 . 1 . . . . . 114 Leu CB . 19339 1 549 . 1 1 114 114 LEU N N 15 118.556 0.005 . 1 . . . . . 114 Leu N . 19339 1 550 . 1 1 115 115 LEU H H 1 8.184 0.002 . 1 . . . . . 115 Leu H . 19339 1 551 . 1 1 115 115 LEU C C 13 173.170 0.007 . 1 . . . . . 115 Leu C . 19339 1 552 . 1 1 115 115 LEU CA C 13 57.932 0.018 . 1 . . . . . 115 Leu CA . 19339 1 553 . 1 1 115 115 LEU CB C 13 40.580 0.200 . 1 . . . . . 115 Leu CB . 19339 1 554 . 1 1 115 115 LEU N N 15 119.118 0.011 . 1 . . . . . 115 Leu N . 19339 1 555 . 1 1 116 116 GLU H H 1 8.035 0.003 . 1 . . . . . 116 Glu H . 19339 1 556 . 1 1 116 116 GLU C C 13 175.010 0.003 . 1 . . . . . 116 Glu C . 19339 1 557 . 1 1 116 116 GLU CA C 13 59.366 0.045 . 1 . . . . . 116 Glu CA . 19339 1 558 . 1 1 116 116 GLU CB C 13 29.776 0.079 . 1 . . . . . 116 Glu CB . 19339 1 559 . 1 1 116 116 GLU N N 15 118.972 0.012 . 1 . . . . . 116 Glu N . 19339 1 560 . 1 1 117 117 ALA H H 1 7.759 0.002 . 1 . . . . . 117 Ala H . 19339 1 561 . 1 1 117 117 ALA C C 13 171.624 0.001 . 1 . . . . . 117 Ala C . 19339 1 562 . 1 1 117 117 ALA CA C 13 55.168 0.065 . 1 . . . . . 117 Ala CA . 19339 1 563 . 1 1 117 117 ALA CB C 13 18.100 0.027 . 1 . . . . . 117 Ala CB . 19339 1 564 . 1 1 117 117 ALA N N 15 121.279 0.004 . 1 . . . . . 117 Ala N . 19339 1 565 . 1 1 118 118 VAL H H 1 8.482 0.001 . 1 . . . . . 118 Val H . 19339 1 566 . 1 1 118 118 VAL C C 13 175.216 0.003 . 1 . . . . . 118 Val C . 19339 1 567 . 1 1 118 118 VAL CA C 13 66.793 0.052 . 1 . . . . . 118 Val CA . 19339 1 568 . 1 1 118 118 VAL CB C 13 31.623 0.024 . 1 . . . . . 118 Val CB . 19339 1 569 . 1 1 118 118 VAL N N 15 118.204 0.015 . 1 . . . . . 118 Val N . 19339 1 570 . 1 1 119 119 ASP H H 1 8.408 0.002 . 1 . . . . . 119 Asp H . 19339 1 571 . 1 1 119 119 ASP C C 13 173.530 0.006 . 1 . . . . . 119 Asp C . 19339 1 572 . 1 1 119 119 ASP CA C 13 57.749 0.020 . 1 . . . . . 119 Asp CA . 19339 1 573 . 1 1 119 119 ASP CB C 13 40.764 0.028 . 1 . . . . . 119 Asp CB . 19339 1 574 . 1 1 119 119 ASP N N 15 122.805 0.014 . 1 . . . . . 119 Asp N . 19339 1 575 . 1 1 120 120 ASN H H 1 8.302 0.001 . 1 . . . . . 120 Asn H . 19339 1 576 . 1 1 120 120 ASN C C 13 175.333 0.002 . 1 . . . . . 120 Asn C . 19339 1 577 . 1 1 120 120 ASN CA C 13 55.910 0.055 . 1 . . . . . 120 Asn CA . 19339 1 578 . 1 1 120 120 ASN CB C 13 38.026 0.005 . 1 . . . . . 120 Asn CB . 19339 1 579 . 1 1 120 120 ASN N N 15 118.206 0.012 . 1 . . . . . 120 Asn N . 19339 1 580 . 1 1 121 121 LEU H H 1 7.657 0.002 . 1 . . . . . 121 Leu H . 19339 1 581 . 1 1 121 121 LEU C C 13 175.426 0.008 . 1 . . . . . 121 Leu C . 19339 1 582 . 1 1 121 121 LEU CA C 13 57.269 0.066 . 1 . . . . . 121 Leu CA . 19339 1 583 . 1 1 121 121 LEU CB C 13 41.504 0.018 . 1 . . . . . 121 Leu CB . 19339 1 584 . 1 1 121 121 LEU N N 15 120.935 0.011 . 1 . . . . . 121 Leu N . 19339 1 585 . 1 1 122 122 SER H H 1 8.205 0.002 . 1 . . . . . 122 Ser H . 19339 1 586 . 1 1 122 122 SER C C 13 176.473 0.200 . 1 . . . . . 122 Ser C . 19339 1 587 . 1 1 122 122 SER CA C 13 61.887 0.200 . 1 . . . . . 122 Ser CA . 19339 1 588 . 1 1 122 122 SER CB C 13 62.877 0.010 . 1 . . . . . 122 Ser CB . 19339 1 589 . 1 1 122 122 SER N N 15 114.588 0.008 . 1 . . . . . 122 Ser N . 19339 1 590 . 1 1 123 123 ALA H H 1 7.723 0.004 . 1 . . . . . 123 Ala H . 19339 1 591 . 1 1 123 123 ALA C C 13 173.439 0.005 . 1 . . . . . 123 Ala C . 19339 1 592 . 1 1 123 123 ALA CA C 13 54.748 0.200 . 1 . . . . . 123 Ala CA . 19339 1 593 . 1 1 123 123 ALA CB C 13 18.372 0.200 . 1 . . . . . 123 Ala CB . 19339 1 594 . 1 1 123 123 ALA N N 15 122.722 0.029 . 1 . . . . . 123 Ala N . 19339 1 595 . 1 1 124 124 PHE H H 1 7.640 0.002 . 1 . . . . . 124 Phe H . 19339 1 596 . 1 1 124 124 PHE C C 13 176.179 0.013 . 1 . . . . . 124 Phe C . 19339 1 597 . 1 1 124 124 PHE CA C 13 59.095 0.063 . 1 . . . . . 124 Phe CA . 19339 1 598 . 1 1 124 124 PHE CB C 13 39.029 0.027 . 1 . . . . . 124 Phe CB . 19339 1 599 . 1 1 124 124 PHE N N 15 117.877 0.005 . 1 . . . . . 124 Phe N . 19339 1 600 . 1 1 125 125 ALA H H 1 7.915 0.003 . 1 . . . . . 125 Ala H . 19339 1 601 . 1 1 125 125 ALA C C 13 175.795 0.004 . 1 . . . . . 125 Ala C . 19339 1 602 . 1 1 125 125 ALA CA C 13 53.816 0.040 . 1 . . . . . 125 Ala CA . 19339 1 603 . 1 1 125 125 ALA CB C 13 18.457 0.200 . 1 . . . . . 125 Ala CB . 19339 1 604 . 1 1 125 125 ALA N N 15 119.428 0.008 . 1 . . . . . 125 Ala N . 19339 1 605 . 1 1 126 126 SER H H 1 7.523 0.001 . 1 . . . . . 126 Ser H . 19339 1 606 . 1 1 126 126 SER C C 13 179.060 0.006 . 1 . . . . . 126 Ser C . 19339 1 607 . 1 1 126 126 SER CA C 13 58.749 0.200 . 1 . . . . . 126 Ser CA . 19339 1 608 . 1 1 126 126 SER CB C 13 63.517 0.019 . 1 . . . . . 126 Ser CB . 19339 1 609 . 1 1 126 126 SER N N 15 109.915 0.004 . 1 . . . . . 126 Ser N . 19339 1 610 . 1 1 127 127 ASN H H 1 7.508 0.001 . 1 . . . . . 127 Asn H . 19339 1 611 . 1 1 127 127 ASN C C 13 178.299 0.200 . 1 . . . . . 127 Asn C . 19339 1 612 . 1 1 127 127 ASN CA C 13 51.646 0.200 . 1 . . . . . 127 Asn CA . 19339 1 613 . 1 1 127 127 ASN CB C 13 38.835 0.200 . 1 . . . . . 127 Asn CB . 19339 1 614 . 1 1 127 127 ASN N N 15 122.621 0.017 . 1 . . . . . 127 Asn N . 19339 1 615 . 1 1 128 128 PRO C C 13 175.205 0.200 . 1 . . . . . 128 Pro C . 19339 1 616 . 1 1 128 128 PRO CA C 13 64.583 0.200 . 1 . . . . . 128 Pro CA . 19339 1 617 . 1 1 128 128 PRO CB C 13 31.979 0.200 . 1 . . . . . 128 Pro CB . 19339 1 618 . 1 1 129 129 GLU H H 1 8.507 0.004 . 1 . . . . . 129 Glu H . 19339 1 619 . 1 1 129 129 GLU C C 13 176.043 0.009 . 1 . . . . . 129 Glu C . 19339 1 620 . 1 1 129 129 GLU CA C 13 58.024 0.046 . 1 . . . . . 129 Glu CA . 19339 1 621 . 1 1 129 129 GLU CB C 13 29.084 0.007 . 1 . . . . . 129 Glu CB . 19339 1 622 . 1 1 129 129 GLU N N 15 117.463 0.017 . 1 . . . . . 129 Glu N . 19339 1 623 . 1 1 130 130 PHE H H 1 7.696 0.002 . 1 . . . . . 130 Phe H . 19339 1 624 . 1 1 130 130 PHE C C 13 177.367 0.005 . 1 . . . . . 130 Phe C . 19339 1 625 . 1 1 130 130 PHE CA C 13 57.589 0.069 . 1 . . . . . 130 Phe CA . 19339 1 626 . 1 1 130 130 PHE CB C 13 39.431 0.017 . 1 . . . . . 130 Phe CB . 19339 1 627 . 1 1 130 130 PHE N N 15 117.531 0.006 . 1 . . . . . 130 Phe N . 19339 1 628 . 1 1 131 131 SER H H 1 7.736 0.001 . 1 . . . . . 131 Ser H . 19339 1 629 . 1 1 131 131 SER C C 13 178.687 0.004 . 1 . . . . . 131 Ser C . 19339 1 630 . 1 1 131 131 SER CA C 13 61.308 2.795 . 1 . . . . . 131 Ser CA . 19339 1 631 . 1 1 131 131 SER CB C 13 64.265 0.200 . 1 . . . . . 131 Ser CB . 19339 1 632 . 1 1 131 131 SER N N 15 114.396 0.003 . 1 . . . . . 131 Ser N . 19339 1 633 . 1 1 132 132 SER H H 1 8.091 0.001 . 1 . . . . . 132 Ser H . 19339 1 634 . 1 1 132 132 SER C C 13 179.493 0.200 . 1 . . . . . 132 Ser C . 19339 1 635 . 1 1 132 132 SER CA C 13 58.325 0.200 . 1 . . . . . 132 Ser CA . 19339 1 636 . 1 1 132 132 SER CB C 13 64.050 0.077 . 1 . . . . . 132 Ser CB . 19339 1 637 . 1 1 132 132 SER N N 15 117.635 0.006 . 1 . . . . . 132 Ser N . 19339 1 638 . 1 1 133 133 VAL H H 1 7.634 0.002 . 1 . . . . . 133 Val H . 19339 1 639 . 1 1 133 133 VAL C C 13 172.197 0.200 . 1 . . . . . 133 Val C . 19339 1 640 . 1 1 133 133 VAL CA C 13 63.571 0.200 . 1 . . . . . 133 Val CA . 19339 1 641 . 1 1 133 133 VAL CB C 13 33.095 0.200 . 1 . . . . . 133 Val CB . 19339 1 642 . 1 1 133 133 VAL N N 15 124.658 0.019 . 1 . . . . . 133 Val N . 19339 1 stop_ save_