data_27035 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27035 _Entry.Title ; Backbone assignment of human Ube2T ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-14 _Entry.Accession_date 2017-02-14 _Entry.Last_release_date 2017-02-14 _Entry.Original_release_date 2017-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Alessio Bortoluzzi . . . . 27035 2 Francesca Morreale . E. . . 27035 3 Helen Walden . . . . 27035 4 Alessio Ciulli . . . . 27035 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 399 27035 '15N chemical shifts' 126 27035 '1H chemical shifts' 126 27035 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-05-17 2017-02-14 update BMRB 'update entry citation' 27035 1 . . 2017-04-25 2017-02-14 original author 'original release' 27035 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27035 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.7b00147 _Citation.PubMed_ID 28437106 _Citation.Full_citation . _Citation.Title ; Allosteric targeting of the Fanconi anemia ubiquitin-conjugating enzyme Ube2T by fragment screening ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 60 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 4093 _Citation.Page_last 4098 _Citation.Year 2017 _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 Francesca Morreale F. E. . . 27035 1 2 Alessio Bortoluzzi A. . . . 27035 1 3 Viduth Chaugule V. K. . . 27035 1 4 Connor Arkinson C. . . . 27035 1 5 Helen Walden H. . . . 27035 1 6 Alessio Ciulli A. . . . 27035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27035 _Assembly.ID 1 _Assembly.Name 'Ube2T (1-154)' _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 . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Ube2T (1-154)' 1 $Ube2T_(1-154) A . yes native no no . . . 27035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ube2T_(1-154) _Entity.Sf_category entity _Entity.Sf_framecode Ube2T_(1-154) _Entity.Entry_ID 27035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ube2T_(1-154) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQRASRLKRELHMLATEPPP GITCWQDKDQMDDLRAQILG GANTPYEKGVFKLEVIIPER YPFEPPQIRFLTPIYHPNID SAGRICLDVLKLPPKGAWRP SLNIATVLTSIQLLMSEPNP DDPLMADISSEFKYNKPAFL KNARQWTEKHARQK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 154 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27035 1 2 . GLN . 27035 1 3 . ARG . 27035 1 4 . ALA . 27035 1 5 . SER . 27035 1 6 . ARG . 27035 1 7 . LEU . 27035 1 8 . LYS . 27035 1 9 . ARG . 27035 1 10 . GLU . 27035 1 11 . LEU . 27035 1 12 . HIS . 27035 1 13 . MET . 27035 1 14 . LEU . 27035 1 15 . ALA . 27035 1 16 . THR . 27035 1 17 . GLU . 27035 1 18 . PRO . 27035 1 19 . PRO . 27035 1 20 . PRO . 27035 1 21 . GLY . 27035 1 22 . ILE . 27035 1 23 . THR . 27035 1 24 . CYS . 27035 1 25 . TRP . 27035 1 26 . GLN . 27035 1 27 . ASP . 27035 1 28 . LYS . 27035 1 29 . ASP . 27035 1 30 . GLN . 27035 1 31 . MET . 27035 1 32 . ASP . 27035 1 33 . ASP . 27035 1 34 . LEU . 27035 1 35 . ARG . 27035 1 36 . ALA . 27035 1 37 . GLN . 27035 1 38 . ILE . 27035 1 39 . LEU . 27035 1 40 . GLY . 27035 1 41 . GLY . 27035 1 42 . ALA . 27035 1 43 . ASN . 27035 1 44 . THR . 27035 1 45 . PRO . 27035 1 46 . TYR . 27035 1 47 . GLU . 27035 1 48 . LYS . 27035 1 49 . GLY . 27035 1 50 . VAL . 27035 1 51 . PHE . 27035 1 52 . LYS . 27035 1 53 . LEU . 27035 1 54 . GLU . 27035 1 55 . VAL . 27035 1 56 . ILE . 27035 1 57 . ILE . 27035 1 58 . PRO . 27035 1 59 . GLU . 27035 1 60 . ARG . 27035 1 61 . TYR . 27035 1 62 . PRO . 27035 1 63 . PHE . 27035 1 64 . GLU . 27035 1 65 . PRO . 27035 1 66 . PRO . 27035 1 67 . GLN . 27035 1 68 . ILE . 27035 1 69 . ARG . 27035 1 70 . PHE . 27035 1 71 . LEU . 27035 1 72 . THR . 27035 1 73 . PRO . 27035 1 74 . ILE . 27035 1 75 . TYR . 27035 1 76 . HIS . 27035 1 77 . PRO . 27035 1 78 . ASN . 27035 1 79 . ILE . 27035 1 80 . ASP . 27035 1 81 . SER . 27035 1 82 . ALA . 27035 1 83 . GLY . 27035 1 84 . ARG . 27035 1 85 . ILE . 27035 1 86 . CYS . 27035 1 87 . LEU . 27035 1 88 . ASP . 27035 1 89 . VAL . 27035 1 90 . LEU . 27035 1 91 . LYS . 27035 1 92 . LEU . 27035 1 93 . PRO . 27035 1 94 . PRO . 27035 1 95 . LYS . 27035 1 96 . GLY . 27035 1 97 . ALA . 27035 1 98 . TRP . 27035 1 99 . ARG . 27035 1 100 . PRO . 27035 1 101 . SER . 27035 1 102 . LEU . 27035 1 103 . ASN . 27035 1 104 . ILE . 27035 1 105 . ALA . 27035 1 106 . THR . 27035 1 107 . VAL . 27035 1 108 . LEU . 27035 1 109 . THR . 27035 1 110 . SER . 27035 1 111 . ILE . 27035 1 112 . GLN . 27035 1 113 . LEU . 27035 1 114 . LEU . 27035 1 115 . MET . 27035 1 116 . SER . 27035 1 117 . GLU . 27035 1 118 . PRO . 27035 1 119 . ASN . 27035 1 120 . PRO . 27035 1 121 . ASP . 27035 1 122 . ASP . 27035 1 123 . PRO . 27035 1 124 . LEU . 27035 1 125 . MET . 27035 1 126 . ALA . 27035 1 127 . ASP . 27035 1 128 . ILE . 27035 1 129 . SER . 27035 1 130 . SER . 27035 1 131 . GLU . 27035 1 132 . PHE . 27035 1 133 . LYS . 27035 1 134 . TYR . 27035 1 135 . ASN . 27035 1 136 . LYS . 27035 1 137 . PRO . 27035 1 138 . ALA . 27035 1 139 . PHE . 27035 1 140 . LEU . 27035 1 141 . LYS . 27035 1 142 . ASN . 27035 1 143 . ALA . 27035 1 144 . ARG . 27035 1 145 . GLN . 27035 1 146 . TRP . 27035 1 147 . THR . 27035 1 148 . GLU . 27035 1 149 . LYS . 27035 1 150 . HIS . 27035 1 151 . ALA . 27035 1 152 . ARG . 27035 1 153 . GLN . 27035 1 154 . LYS . 27035 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27035 1 . GLN 2 2 27035 1 . ARG 3 3 27035 1 . ALA 4 4 27035 1 . SER 5 5 27035 1 . ARG 6 6 27035 1 . LEU 7 7 27035 1 . LYS 8 8 27035 1 . ARG 9 9 27035 1 . GLU 10 10 27035 1 . LEU 11 11 27035 1 . HIS 12 12 27035 1 . MET 13 13 27035 1 . LEU 14 14 27035 1 . ALA 15 15 27035 1 . THR 16 16 27035 1 . GLU 17 17 27035 1 . PRO 18 18 27035 1 . PRO 19 19 27035 1 . PRO 20 20 27035 1 . GLY 21 21 27035 1 . ILE 22 22 27035 1 . THR 23 23 27035 1 . CYS 24 24 27035 1 . TRP 25 25 27035 1 . GLN 26 26 27035 1 . ASP 27 27 27035 1 . LYS 28 28 27035 1 . ASP 29 29 27035 1 . GLN 30 30 27035 1 . MET 31 31 27035 1 . ASP 32 32 27035 1 . ASP 33 33 27035 1 . LEU 34 34 27035 1 . ARG 35 35 27035 1 . ALA 36 36 27035 1 . GLN 37 37 27035 1 . ILE 38 38 27035 1 . LEU 39 39 27035 1 . GLY 40 40 27035 1 . GLY 41 41 27035 1 . ALA 42 42 27035 1 . ASN 43 43 27035 1 . THR 44 44 27035 1 . PRO 45 45 27035 1 . TYR 46 46 27035 1 . GLU 47 47 27035 1 . LYS 48 48 27035 1 . GLY 49 49 27035 1 . VAL 50 50 27035 1 . PHE 51 51 27035 1 . LYS 52 52 27035 1 . LEU 53 53 27035 1 . GLU 54 54 27035 1 . VAL 55 55 27035 1 . ILE 56 56 27035 1 . ILE 57 57 27035 1 . PRO 58 58 27035 1 . GLU 59 59 27035 1 . ARG 60 60 27035 1 . TYR 61 61 27035 1 . PRO 62 62 27035 1 . PHE 63 63 27035 1 . GLU 64 64 27035 1 . PRO 65 65 27035 1 . PRO 66 66 27035 1 . GLN 67 67 27035 1 . ILE 68 68 27035 1 . ARG 69 69 27035 1 . PHE 70 70 27035 1 . LEU 71 71 27035 1 . THR 72 72 27035 1 . PRO 73 73 27035 1 . ILE 74 74 27035 1 . TYR 75 75 27035 1 . HIS 76 76 27035 1 . PRO 77 77 27035 1 . ASN 78 78 27035 1 . ILE 79 79 27035 1 . ASP 80 80 27035 1 . SER 81 81 27035 1 . ALA 82 82 27035 1 . GLY 83 83 27035 1 . ARG 84 84 27035 1 . ILE 85 85 27035 1 . CYS 86 86 27035 1 . LEU 87 87 27035 1 . ASP 88 88 27035 1 . VAL 89 89 27035 1 . LEU 90 90 27035 1 . LYS 91 91 27035 1 . LEU 92 92 27035 1 . PRO 93 93 27035 1 . PRO 94 94 27035 1 . LYS 95 95 27035 1 . GLY 96 96 27035 1 . ALA 97 97 27035 1 . TRP 98 98 27035 1 . ARG 99 99 27035 1 . PRO 100 100 27035 1 . SER 101 101 27035 1 . LEU 102 102 27035 1 . ASN 103 103 27035 1 . ILE 104 104 27035 1 . ALA 105 105 27035 1 . THR 106 106 27035 1 . VAL 107 107 27035 1 . LEU 108 108 27035 1 . THR 109 109 27035 1 . SER 110 110 27035 1 . ILE 111 111 27035 1 . GLN 112 112 27035 1 . LEU 113 113 27035 1 . LEU 114 114 27035 1 . MET 115 115 27035 1 . SER 116 116 27035 1 . GLU 117 117 27035 1 . PRO 118 118 27035 1 . ASN 119 119 27035 1 . PRO 120 120 27035 1 . ASP 121 121 27035 1 . ASP 122 122 27035 1 . PRO 123 123 27035 1 . LEU 124 124 27035 1 . MET 125 125 27035 1 . ALA 126 126 27035 1 . ASP 127 127 27035 1 . ILE 128 128 27035 1 . SER 129 129 27035 1 . SER 130 130 27035 1 . GLU 131 131 27035 1 . PHE 132 132 27035 1 . LYS 133 133 27035 1 . TYR 134 134 27035 1 . ASN 135 135 27035 1 . LYS 136 136 27035 1 . PRO 137 137 27035 1 . ALA 138 138 27035 1 . PHE 139 139 27035 1 . LEU 140 140 27035 1 . LYS 141 141 27035 1 . ASN 142 142 27035 1 . ALA 143 143 27035 1 . ARG 144 144 27035 1 . GLN 145 145 27035 1 . TRP 146 146 27035 1 . THR 147 147 27035 1 . GLU 148 148 27035 1 . LYS 149 149 27035 1 . HIS 150 150 27035 1 . ALA 151 151 27035 1 . ARG 152 152 27035 1 . GLN 153 153 27035 1 . LYS 154 154 27035 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 27035 _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 $Ube2T_(1-154) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27035 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 27035 _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 $Ube2T_(1-154) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'modified pET28' . . . 27035 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27035 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Ube2T (1-154)' '[U-100% 13C; U-100% 15N]' . . 1 $Ube2T_(1-154) . . 360 . . uM . . . . 27035 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27035 1 3 'sodium chloride' 'natural abundance' . . . . . . 85 . . mM . . . . 27035 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27035 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 27035 _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 pH 6.8 . pH 27035 1 pressure 1 . atm 27035 1 temperature 298.15 . K 27035 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27035 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27035 1 CCPN . . 27035 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27035 1 collection 27035 1 processing 27035 1 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 27035 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27035 _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 'Avance III HD' . 500 . . . 27035 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 27035 _Experiment_list.ID 1 _Experiment_list.Details . 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 . . . . . . . . . . . . . . . . 27035 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27035 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27035 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27035 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27035 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 27035 _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 . . . . . 27035 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27035 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27035 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27035 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27035 1 2 '3D HNCO' . . . 27035 1 3 '3D HNCA' . . . 27035 1 4 '3D HNCACB' . . . 27035 1 5 '3D CBCA(CO)NH' . . . 27035 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 $CcpNmr_Analysis . . 27035 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.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 3 3 ARG C C 13 174.508 . . 1 . 78 . . 3 ARG C . 27035 1 2 . 1 1 3 3 ARG CA C 13 60.193 0.069 . 1 . 76 . . 3 ARG CA . 27035 1 3 . 1 1 3 3 ARG CB C 13 30.772 0.027 . 1 . 77 . . 3 ARG CB . 27035 1 4 . 1 1 4 4 ALA H H 1 8.535 0.002 . 1 . 73 . . 4 ALA H . 27035 1 5 . 1 1 4 4 ALA C C 13 177.274 . . 1 . 75 . . 4 ALA C . 27035 1 6 . 1 1 4 4 ALA CA C 13 55.500 0.037 . 1 . 71 . . 4 ALA CA . 27035 1 7 . 1 1 4 4 ALA CB C 13 18.301 0.025 . 1 . 72 . . 4 ALA CB . 27035 1 8 . 1 1 4 4 ALA N N 15 119.654 0.039 . 1 . 74 . . 4 ALA N . 27035 1 9 . 1 1 5 5 SER H H 1 7.605 0.002 . 1 . 67 . . 5 SER H . 27035 1 10 . 1 1 5 5 SER C C 13 174.222 . . 1 . 83 . . 5 SER C . 27035 1 11 . 1 1 5 5 SER CA C 13 61.033 0.035 . 1 . 69 . . 5 SER CA . 27035 1 12 . 1 1 5 5 SER CB C 13 62.564 0.017 . 1 . 70 . . 5 SER CB . 27035 1 13 . 1 1 5 5 SER N N 15 112.980 0.039 . 1 . 68 . . 5 SER N . 27035 1 14 . 1 1 6 6 ARG H H 1 8.090 0.003 . 1 . 79 . . 6 ARG H . 27035 1 15 . 1 1 6 6 ARG C C 13 175.477 . . 1 . 88 . . 6 ARG C . 27035 1 16 . 1 1 6 6 ARG CA C 13 58.947 0.038 . 1 . 81 . . 6 ARG CA . 27035 1 17 . 1 1 6 6 ARG CB C 13 29.496 0.01 . 1 . 82 . . 6 ARG CB . 27035 1 18 . 1 1 6 6 ARG N N 15 123.211 0.026 . 1 . 80 . . 6 ARG N . 27035 1 19 . 1 1 7 7 LEU H H 1 8.616 0.001 . 1 . 84 . . 7 LEU H . 27035 1 20 . 1 1 7 7 LEU C C 13 175.512 . . 1 . 636 . . 7 LEU C . 27035 1 21 . 1 1 7 7 LEU CA C 13 58.057 0.026 . 1 . 86 . . 7 LEU CA . 27035 1 22 . 1 1 7 7 LEU CB C 13 42.071 0.014 . 1 . 87 . . 7 LEU CB . 27035 1 23 . 1 1 7 7 LEU N N 15 119.591 0.022 . 1 . 85 . . 7 LEU N . 27035 1 24 . 1 1 8 8 LYS H H 1 8.017 0.002 . 1 . 319 . . 8 LYS H . 27035 1 25 . 1 1 8 8 LYS C C 13 177.034 . . 1 . 93 . . 8 LYS C . 27035 1 26 . 1 1 8 8 LYS CA C 13 60.162 0.015 . 1 . 321 . . 8 LYS CA . 27035 1 27 . 1 1 8 8 LYS CB C 13 32.446 0.016 . 1 . 322 . . 8 LYS CB . 27035 1 28 . 1 1 8 8 LYS N N 15 118.097 0.042 . 1 . 320 . . 8 LYS N . 27035 1 29 . 1 1 9 9 ARG H H 1 7.531 0.002 . 1 . 90 . . 9 ARG H . 27035 1 30 . 1 1 9 9 ARG C C 13 176.542 . . 1 . 99 . . 9 ARG C . 27035 1 31 . 1 1 9 9 ARG CA C 13 59.333 0.066 . 1 . 92 . . 9 ARG CA . 27035 1 32 . 1 1 9 9 ARG CB C 13 29.836 0.016 . 1 . 94 . . 9 ARG CB . 27035 1 33 . 1 1 9 9 ARG N N 15 119.029 0.026 . 1 . 91 . . 9 ARG N . 27035 1 34 . 1 1 10 10 GLU H H 1 8.679 0.002 . 1 . 95 . . 10 GLU H . 27035 1 35 . 1 1 10 10 GLU C C 13 177.188 . . 1 . 104 . . 10 GLU C . 27035 1 36 . 1 1 10 10 GLU CA C 13 61.695 0.063 . 1 . 97 . . 10 GLU CA . 27035 1 37 . 1 1 10 10 GLU CB C 13 30.803 0.021 . 1 . 98 . . 10 GLU CB . 27035 1 38 . 1 1 10 10 GLU N N 15 120.166 0.016 . 1 . 96 . . 10 GLU N . 27035 1 39 . 1 1 11 11 LEU H H 1 8.869 0.004 . 1 . 100 . . 11 LEU H . 27035 1 40 . 1 1 11 11 LEU C C 13 177.189 . . 1 . 109 . . 11 LEU C . 27035 1 41 . 1 1 11 11 LEU CA C 13 58.026 0.031 . 1 . 102 . . 11 LEU CA . 27035 1 42 . 1 1 11 11 LEU CB C 13 40.599 0.078 . 1 . 103 . . 11 LEU CB . 27035 1 43 . 1 1 11 11 LEU N N 15 118.769 0.036 . 1 . 101 . . 11 LEU N . 27035 1 44 . 1 1 12 12 HIS H H 1 7.960 0.002 . 1 . 105 . . 12 HIS H . 27035 1 45 . 1 1 12 12 HIS C C 13 176.278 . . 1 . 114 . . 12 HIS C . 27035 1 46 . 1 1 12 12 HIS CA C 13 59.970 0.033 . 1 . 107 . . 12 HIS CA . 27035 1 47 . 1 1 12 12 HIS CB C 13 30.228 0.03 . 1 . 108 . . 12 HIS CB . 27035 1 48 . 1 1 12 12 HIS N N 15 120.184 0.026 . 1 . 106 . . 12 HIS N . 27035 1 49 . 1 1 13 13 MET H H 1 8.082 0.002 . 1 . 110 . . 13 MET H . 27035 1 50 . 1 1 13 13 MET C C 13 175.969 . . 1 . 383 . . 13 MET C . 27035 1 51 . 1 1 13 13 MET CA C 13 58.330 0.052 . 1 . 112 . . 13 MET CA . 27035 1 52 . 1 1 13 13 MET CB C 13 31.510 0.036 . 1 . 113 . . 13 MET CB . 27035 1 53 . 1 1 13 13 MET N N 15 120.630 0.015 . 1 . 111 . . 13 MET N . 27035 1 54 . 1 1 14 14 LEU H H 1 8.262 0.003 . 1 . 381 . . 14 LEU H . 27035 1 55 . 1 1 14 14 LEU C C 13 174.773 . . 1 . 386 . . 14 LEU C . 27035 1 56 . 1 1 14 14 LEU CA C 13 57.855 0.049 . 1 . 380 . . 14 LEU CA . 27035 1 57 . 1 1 14 14 LEU CB C 13 42.465 0.032 . 1 . 379 . . 14 LEU CB . 27035 1 58 . 1 1 14 14 LEU N N 15 120.247 0.041 . 1 . 382 . . 14 LEU N . 27035 1 59 . 1 1 15 15 ALA H H 1 7.671 0.002 . 1 . 384 . . 15 ALA H . 27035 1 60 . 1 1 15 15 ALA C C 13 177.160 . . 1 . 389 . . 15 ALA C . 27035 1 61 . 1 1 15 15 ALA CA C 13 53.906 0.046 . 1 . 375 . . 15 ALA CA . 27035 1 62 . 1 1 15 15 ALA CB C 13 19.270 0.03 . 1 . 376 . . 15 ALA CB . 27035 1 63 . 1 1 15 15 ALA N N 15 118.132 0.018 . 1 . 385 . . 15 ALA N . 27035 1 64 . 1 1 16 16 THR H H 1 7.508 0.005 . 1 . 387 . . 16 THR H . 27035 1 65 . 1 1 16 16 THR C C 13 171.964 . . 1 . 396 . . 16 THR C . 27035 1 66 . 1 1 16 16 THR CA C 13 63.286 0.028 . 1 . 377 . . 16 THR CA . 27035 1 67 . 1 1 16 16 THR CB C 13 70.698 0.01 . 1 . 378 . . 16 THR CB . 27035 1 68 . 1 1 16 16 THR N N 15 107.846 0.023 . 1 . 388 . . 16 THR N . 27035 1 69 . 1 1 17 17 GLU H H 1 8.447 0.002 . 1 . 390 . . 17 GLU H . 27035 1 70 . 1 1 17 17 GLU CA C 13 53.445 0.014 . 1 . 392 . . 17 GLU CA . 27035 1 71 . 1 1 17 17 GLU CB C 13 30.196 . . 1 . 393 . . 17 GLU CB . 27035 1 72 . 1 1 17 17 GLU N N 15 122.815 0.043 . 1 . 391 . . 17 GLU N . 27035 1 73 . 1 1 20 20 PRO C C 13 175.700 . . 1 . 186 . . 20 PRO C . 27035 1 74 . 1 1 20 20 PRO CA C 13 63.973 0.059 . 1 . 184 . . 20 PRO CA . 27035 1 75 . 1 1 20 20 PRO CB C 13 31.494 0.01 . 1 . 185 . . 20 PRO CB . 27035 1 76 . 1 1 21 21 GLY H H 1 8.420 0.002 . 1 . 181 . . 21 GLY H . 27035 1 77 . 1 1 21 21 GLY C C 13 170.118 . . 1 . 191 . . 21 GLY C . 27035 1 78 . 1 1 21 21 GLY CA C 13 46.089 0.042 . 1 . 183 . . 21 GLY CA . 27035 1 79 . 1 1 21 21 GLY N N 15 111.803 0.018 . 1 . 182 . . 21 GLY N . 27035 1 80 . 1 1 22 22 ILE H H 1 7.867 0.002 . 1 . 187 . . 22 ILE H . 27035 1 81 . 1 1 22 22 ILE C C 13 172.176 . . 1 . 195 . . 22 ILE C . 27035 1 82 . 1 1 22 22 ILE CA C 13 60.117 0.049 . 1 . 190 . . 22 ILE CA . 27035 1 83 . 1 1 22 22 ILE CB C 13 40.400 0.007 . 1 . 189 . . 22 ILE CB . 27035 1 84 . 1 1 22 22 ILE N N 15 120.715 0.023 . 1 . 188 . . 22 ILE N . 27035 1 85 . 1 1 23 23 THR H H 1 8.401 0.003 . 1 . 192 . . 23 THR H . 27035 1 86 . 1 1 23 23 THR C C 13 171.602 . . 1 . 201 . . 23 THR C . 27035 1 87 . 1 1 23 23 THR CA C 13 60.007 0.04 . 1 . 196 . . 23 THR CA . 27035 1 88 . 1 1 23 23 THR CB C 13 72.941 0.021 . 1 . 194 . . 23 THR CB . 27035 1 89 . 1 1 23 23 THR N N 15 116.475 0.019 . 1 . 193 . . 23 THR N . 27035 1 90 . 1 1 24 24 CYS H H 1 8.953 0.002 . 1 . 197 . . 24 CYS H . 27035 1 91 . 1 1 24 24 CYS C C 13 169.196 . . 1 . 206 . . 24 CYS C . 27035 1 92 . 1 1 24 24 CYS CA C 13 58.218 0.025 . 1 . 199 . . 24 CYS CA . 27035 1 93 . 1 1 24 24 CYS CB C 13 29.339 0.037 . 1 . 200 . . 24 CYS CB . 27035 1 94 . 1 1 24 24 CYS N N 15 121.689 0.02 . 1 . 198 . . 24 CYS N . 27035 1 95 . 1 1 25 25 TRP H H 1 8.881 0.001 . 1 . 202 . . 25 TRP H . 27035 1 96 . 1 1 25 25 TRP C C 13 169.876 . . 1 . 211 . . 25 TRP C . 27035 1 97 . 1 1 25 25 TRP CA C 13 56.671 0.043 . 1 . 204 . . 25 TRP CA . 27035 1 98 . 1 1 25 25 TRP CB C 13 32.332 0.049 . 1 . 205 . . 25 TRP CB . 27035 1 99 . 1 1 25 25 TRP N N 15 127.744 0.032 . 1 . 203 . . 25 TRP N . 27035 1 100 . 1 1 26 26 GLN H H 1 8.615 0.002 . 1 . 207 . . 26 GLN H . 27035 1 101 . 1 1 26 26 GLN C C 13 173.049 . . 1 . 216 . . 26 GLN C . 27035 1 102 . 1 1 26 26 GLN CA C 13 55.248 0.057 . 1 . 209 . . 26 GLN CA . 27035 1 103 . 1 1 26 26 GLN CB C 13 30.883 0.061 . 1 . 210 . . 26 GLN CB . 27035 1 104 . 1 1 26 26 GLN N N 15 119.013 0.019 . 1 . 208 . . 26 GLN N . 27035 1 105 . 1 1 27 27 ASP H H 1 8.598 0.002 . 1 . 212 . . 27 ASP H . 27035 1 106 . 1 1 27 27 ASP C C 13 173.539 . . 1 . 221 . . 27 ASP C . 27035 1 107 . 1 1 27 27 ASP CA C 13 56.177 0.041 . 1 . 214 . . 27 ASP CA . 27035 1 108 . 1 1 27 27 ASP CB C 13 42.786 0.048 . 1 . 215 . . 27 ASP CB . 27035 1 109 . 1 1 27 27 ASP N N 15 125.991 0.013 . 1 . 213 . . 27 ASP N . 27035 1 110 . 1 1 28 28 LYS H H 1 8.779 0.002 . 1 . 217 . . 28 LYS H . 27035 1 111 . 1 1 28 28 LYS C C 13 173.237 . . 1 . 226 . . 28 LYS C . 27035 1 112 . 1 1 28 28 LYS CA C 13 56.284 0.019 . 1 . 219 . . 28 LYS CA . 27035 1 113 . 1 1 28 28 LYS CB C 13 32.725 0.026 . 1 . 220 . . 28 LYS CB . 27035 1 114 . 1 1 28 28 LYS N N 15 120.503 0.011 . 1 . 218 . . 28 LYS N . 27035 1 115 . 1 1 29 29 ASP H H 1 8.332 0.002 . 1 . 222 . . 29 ASP H . 27035 1 116 . 1 1 29 29 ASP C C 13 172.953 . . 1 . 231 . . 29 ASP C . 27035 1 117 . 1 1 29 29 ASP CA C 13 54.919 0.054 . 1 . 224 . . 29 ASP CA . 27035 1 118 . 1 1 29 29 ASP CB C 13 40.768 0.043 . 1 . 225 . . 29 ASP CB . 27035 1 119 . 1 1 29 29 ASP N N 15 118.726 0.015 . 1 . 223 . . 29 ASP N . 27035 1 120 . 1 1 30 30 GLN H H 1 7.981 0.002 . 1 . 227 . . 30 GLN H . 27035 1 121 . 1 1 30 30 GLN C C 13 173.507 . . 1 . 236 . . 30 GLN C . 27035 1 122 . 1 1 30 30 GLN CA C 13 54.959 0.072 . 1 . 229 . . 30 GLN CA . 27035 1 123 . 1 1 30 30 GLN CB C 13 30.090 0.022 . 1 . 230 . . 30 GLN CB . 27035 1 124 . 1 1 30 30 GLN N N 15 118.437 0.015 . 1 . 228 . . 30 GLN N . 27035 1 125 . 1 1 31 31 MET H H 1 8.467 0.002 . 1 . 232 . . 31 MET H . 27035 1 126 . 1 1 31 31 MET C C 13 170.496 . . 1 . 241 . . 31 MET C . 27035 1 127 . 1 1 31 31 MET CA C 13 57.173 0.065 . 1 . 234 . . 31 MET CA . 27035 1 128 . 1 1 31 31 MET CB C 13 33.206 0.016 . 1 . 235 . . 31 MET CB . 27035 1 129 . 1 1 31 31 MET N N 15 120.759 0.029 . 1 . 233 . . 31 MET N . 27035 1 130 . 1 1 32 32 ASP H H 1 7.713 0.001 . 1 . 237 . . 32 ASP H . 27035 1 131 . 1 1 32 32 ASP C C 13 172.077 . . 1 . 262 . . 32 ASP C . 27035 1 132 . 1 1 32 32 ASP CA C 13 53.046 0.028 . 1 . 239 . . 32 ASP CA . 27035 1 133 . 1 1 32 32 ASP CB C 13 41.236 0.003 . 1 . 240 . . 32 ASP CB . 27035 1 134 . 1 1 32 32 ASP N N 15 111.354 0.024 . 1 . 238 . . 32 ASP N . 27035 1 135 . 1 1 33 33 ASP H H 1 7.085 0.001 . 1 . 260 . . 33 ASP H . 27035 1 136 . 1 1 33 33 ASP C C 13 171.482 . . 1 . 259 . . 33 ASP C . 27035 1 137 . 1 1 33 33 ASP CA C 13 53.438 0.067 . 1 . 257 . . 33 ASP CA . 27035 1 138 . 1 1 33 33 ASP CB C 13 41.630 0.067 . 1 . 258 . . 33 ASP CB . 27035 1 139 . 1 1 33 33 ASP N N 15 119.424 0.01 . 1 . 261 . . 33 ASP N . 27035 1 140 . 1 1 34 34 LEU H H 1 8.558 0.002 . 1 . 255 . . 34 LEU H . 27035 1 141 . 1 1 34 34 LEU C C 13 174.328 . . 1 . 254 . . 34 LEU C . 27035 1 142 . 1 1 34 34 LEU CA C 13 52.995 0.068 . 1 . 252 . . 34 LEU CA . 27035 1 143 . 1 1 34 34 LEU CB C 13 44.375 0.015 . 1 . 253 . . 34 LEU CB . 27035 1 144 . 1 1 34 34 LEU N N 15 121.185 0.029 . 1 . 256 . . 34 LEU N . 27035 1 145 . 1 1 35 35 ARG H H 1 8.404 0.002 . 1 . 250 . . 35 ARG H . 27035 1 146 . 1 1 35 35 ARG C C 13 170.132 . . 1 . 249 . . 35 ARG C . 27035 1 147 . 1 1 35 35 ARG CA C 13 52.341 0.026 . 1 . 248 . . 35 ARG CA . 27035 1 148 . 1 1 35 35 ARG CB C 13 31.797 0.045 . 1 . 247 . . 35 ARG CB . 27035 1 149 . 1 1 35 35 ARG N N 15 121.741 0.021 . 1 . 251 . . 35 ARG N . 27035 1 150 . 1 1 36 36 ALA H H 1 7.988 0.006 . 1 . 242 . . 36 ALA H . 27035 1 151 . 1 1 36 36 ALA C C 13 172.629 . . 1 . 267 . . 36 ALA C . 27035 1 152 . 1 1 36 36 ALA CA C 13 49.492 0.013 . 1 . 245 . . 36 ALA CA . 27035 1 153 . 1 1 36 36 ALA CB C 13 23.861 0.036 . 1 . 244 . . 36 ALA CB . 27035 1 154 . 1 1 36 36 ALA N N 15 119.434 0.036 . 1 . 243 . . 36 ALA N . 27035 1 155 . 1 1 37 37 GLN H H 1 8.834 0.001 . 1 . 263 . . 37 GLN H . 27035 1 156 . 1 1 37 37 GLN C C 13 171.492 . . 1 . 272 . . 37 GLN C . 27035 1 157 . 1 1 37 37 GLN CA C 13 54.190 0.038 . 1 . 266 . . 37 GLN CA . 27035 1 158 . 1 1 37 37 GLN CB C 13 33.141 0.047 . 1 . 265 . . 37 GLN CB . 27035 1 159 . 1 1 37 37 GLN N N 15 119.598 0.02 . 1 . 264 . . 37 GLN N . 27035 1 160 . 1 1 38 38 ILE H H 1 9.068 0.002 . 1 . 268 . . 38 ILE H . 27035 1 161 . 1 1 38 38 ILE C C 13 173.178 . . 1 . 573 . . 38 ILE C . 27035 1 162 . 1 1 38 38 ILE CA C 13 60.033 0.035 . 1 . 271 . . 38 ILE CA . 27035 1 163 . 1 1 38 38 ILE CB C 13 42.061 0.058 . 1 . 270 . . 38 ILE CB . 27035 1 164 . 1 1 38 38 ILE N N 15 124.359 0.038 . 1 . 269 . . 38 ILE N . 27035 1 165 . 1 1 39 39 LEU H H 1 8.491 0.003 . 1 . 571 . . 39 LEU H . 27035 1 166 . 1 1 39 39 LEU CA C 13 54.036 0.014 . 1 . 569 . . 39 LEU CA . 27035 1 167 . 1 1 39 39 LEU CB C 13 41.768 . . 1 . 570 . . 39 LEU CB . 27035 1 168 . 1 1 39 39 LEU N N 15 127.130 0.048 . 1 . 572 . . 39 LEU N . 27035 1 169 . 1 1 40 40 GLY C C 13 173.371 . . 1 . 301 . . 40 GLY C . 27035 1 170 . 1 1 41 41 GLY H H 1 8.598 0.002 . 1 . 299 . . 41 GLY H . 27035 1 171 . 1 1 41 41 GLY C C 13 172.101 . . 1 . 178 . . 41 GLY C . 27035 1 172 . 1 1 41 41 GLY CA C 13 44.989 0.048 . 1 . 177 . . 41 GLY CA . 27035 1 173 . 1 1 41 41 GLY N N 15 107.295 0.017 . 1 . 300 . . 41 GLY N . 27035 1 174 . 1 1 42 42 ALA H H 1 8.766 0.002 . 1 . 175 . . 42 ALA H . 27035 1 175 . 1 1 42 42 ALA C C 13 175.668 . . 1 . 179 . . 42 ALA C . 27035 1 176 . 1 1 42 42 ALA CA C 13 53.233 0.04 . 1 . 170 . . 42 ALA CA . 27035 1 177 . 1 1 42 42 ALA CB C 13 18.457 0.065 . 1 . 168 . . 42 ALA CB . 27035 1 178 . 1 1 42 42 ALA N N 15 127.323 0.016 . 1 . 176 . . 42 ALA N . 27035 1 179 . 1 1 43 43 ASN H H 1 9.110 0.002 . 1 . 165 . . 43 ASN H . 27035 1 180 . 1 1 43 43 ASN C C 13 171.485 . . 1 . 180 . . 43 ASN C . 27035 1 181 . 1 1 43 43 ASN CA C 13 54.873 0.067 . 1 . 167 . . 43 ASN CA . 27035 1 182 . 1 1 43 43 ASN CB C 13 37.206 0.034 . 1 . 169 . . 43 ASN CB . 27035 1 183 . 1 1 43 43 ASN N N 15 114.376 0.023 . 1 . 166 . . 43 ASN N . 27035 1 184 . 1 1 44 44 THR H H 1 7.545 0.003 . 1 . 171 . . 44 THR H . 27035 1 185 . 1 1 44 44 THR CA C 13 59.621 0.054 . 1 . 173 . . 44 THR CA . 27035 1 186 . 1 1 44 44 THR CB C 13 70.815 . . 1 . 174 . . 44 THR CB . 27035 1 187 . 1 1 44 44 THR N N 15 107.966 0.025 . 1 . 172 . . 44 THR N . 27035 1 188 . 1 1 50 50 VAL C C 13 171.194 . . 1 . 480 . . 50 VAL C . 27035 1 189 . 1 1 50 50 VAL CA C 13 62.328 0.074 . 1 . 478 . . 50 VAL CA . 27035 1 190 . 1 1 50 50 VAL CB C 13 33.100 0.031 . 1 . 479 . . 50 VAL CB . 27035 1 191 . 1 1 51 51 PHE H H 1 8.373 0.002 . 1 . 476 . . 51 PHE H . 27035 1 192 . 1 1 51 51 PHE C C 13 171.286 . . 1 . 475 . . 51 PHE C . 27035 1 193 . 1 1 51 51 PHE CA C 13 57.036 0.05 . 1 . 473 . . 51 PHE CA . 27035 1 194 . 1 1 51 51 PHE CB C 13 40.505 0.057 . 1 . 474 . . 51 PHE CB . 27035 1 195 . 1 1 51 51 PHE N N 15 124.382 0.027 . 1 . 477 . . 51 PHE N . 27035 1 196 . 1 1 52 52 LYS H H 1 9.318 0.004 . 1 . 471 . . 52 LYS H . 27035 1 197 . 1 1 52 52 LYS C C 13 173.406 . . 1 . 470 . . 52 LYS C . 27035 1 198 . 1 1 52 52 LYS CA C 13 55.289 0.069 . 1 . 468 . . 52 LYS CA . 27035 1 199 . 1 1 52 52 LYS CB C 13 34.141 0.039 . 1 . 469 . . 52 LYS CB . 27035 1 200 . 1 1 52 52 LYS N N 15 122.988 0.03 . 1 . 472 . . 52 LYS N . 27035 1 201 . 1 1 53 53 LEU H H 1 9.067 0.002 . 1 . 466 . . 53 LEU H . 27035 1 202 . 1 1 53 53 LEU C C 13 172.148 . . 1 . 464 . . 53 LEU C . 27035 1 203 . 1 1 53 53 LEU CA C 13 54.993 0.052 . 1 . 465 . . 53 LEU CA . 27035 1 204 . 1 1 53 53 LEU CB C 13 45.300 0.015 . 1 . 463 . . 53 LEU CB . 27035 1 205 . 1 1 53 53 LEU N N 15 122.465 0.016 . 1 . 467 . . 53 LEU N . 27035 1 206 . 1 1 54 54 GLU H H 1 8.659 0.002 . 1 . 461 . . 54 GLU H . 27035 1 207 . 1 1 54 54 GLU C C 13 171.011 . . 1 . 460 . . 54 GLU C . 27035 1 208 . 1 1 54 54 GLU CA C 13 55.099 0.044 . 1 . 459 . . 54 GLU CA . 27035 1 209 . 1 1 54 54 GLU CB C 13 33.420 0.047 . 1 . 458 . . 54 GLU CB . 27035 1 210 . 1 1 54 54 GLU N N 15 121.862 0.024 . 1 . 462 . . 54 GLU N . 27035 1 211 . 1 1 55 55 VAL H H 1 7.833 0.002 . 1 . 456 . . 55 VAL H . 27035 1 212 . 1 1 55 55 VAL C C 13 169.784 . . 1 . 450 . . 55 VAL C . 27035 1 213 . 1 1 55 55 VAL CA C 13 60.713 0.06 . 1 . 448 . . 55 VAL CA . 27035 1 214 . 1 1 55 55 VAL CB C 13 32.937 0.061 . 1 . 449 . . 55 VAL CB . 27035 1 215 . 1 1 55 55 VAL N N 15 125.883 0.015 . 1 . 457 . . 55 VAL N . 27035 1 216 . 1 1 56 56 ILE H H 1 8.930 0.002 . 1 . 444 . . 56 ILE H . 27035 1 217 . 1 1 56 56 ILE C C 13 172.949 . . 1 . 455 . . 56 ILE C . 27035 1 218 . 1 1 56 56 ILE CA C 13 58.517 0.027 . 1 . 447 . . 56 ILE CA . 27035 1 219 . 1 1 56 56 ILE CB C 13 38.633 0.016 . 1 . 446 . . 56 ILE CB . 27035 1 220 . 1 1 56 56 ILE N N 15 127.205 0.023 . 1 . 445 . . 56 ILE N . 27035 1 221 . 1 1 57 57 ILE H H 1 8.539 0.002 . 1 . 451 . . 57 ILE H . 27035 1 222 . 1 1 57 57 ILE CA C 13 55.074 0.061 . 1 . 453 . . 57 ILE CA . 27035 1 223 . 1 1 57 57 ILE CB C 13 35.557 . . 1 . 454 . . 57 ILE CB . 27035 1 224 . 1 1 57 57 ILE N N 15 128.564 0.017 . 1 . 452 . . 57 ILE N . 27035 1 225 . 1 1 58 58 PRO C C 13 175.318 . . 1 . 612 . . 58 PRO C . 27035 1 226 . 1 1 58 58 PRO CA C 13 62.517 0.057 . 1 . 609 . . 58 PRO CA . 27035 1 227 . 1 1 58 58 PRO CB C 13 32.623 0.019 . 1 . 608 . . 58 PRO CB . 27035 1 228 . 1 1 59 59 GLU H H 1 9.051 0.002 . 1 . 610 . . 59 GLU H . 27035 1 229 . 1 1 59 59 GLU C C 13 175.265 . . 1 . 627 . . 59 GLU C . 27035 1 230 . 1 1 59 59 GLU CA C 13 60.071 0.043 . 1 . 606 . . 59 GLU CA . 27035 1 231 . 1 1 59 59 GLU CB C 13 29.645 0.028 . 1 . 607 . . 59 GLU CB . 27035 1 232 . 1 1 59 59 GLU N N 15 124.549 0.02 . 1 . 611 . . 59 GLU N . 27035 1 233 . 1 1 60 60 ARG H H 1 8.244 0.002 . 1 . 567 . . 60 ARG H . 27035 1 234 . 1 1 60 60 ARG C C 13 173.859 . . 1 . 626 . . 60 ARG C . 27035 1 235 . 1 1 60 60 ARG CA C 13 55.768 0.011 . 1 . 565 . . 60 ARG CA . 27035 1 236 . 1 1 60 60 ARG CB C 13 29.196 0.066 . 1 . 566 . . 60 ARG CB . 27035 1 237 . 1 1 60 60 ARG N N 15 112.018 0.029 . 1 . 568 . . 60 ARG N . 27035 1 238 . 1 1 61 61 TYR H H 1 7.486 0.002 . 1 . 561 . . 61 TYR H . 27035 1 239 . 1 1 61 61 TYR CA C 13 58.565 0.018 . 1 . 563 . . 61 TYR CA . 27035 1 240 . 1 1 61 61 TYR CB C 13 41.096 . . 1 . 564 . . 61 TYR CB . 27035 1 241 . 1 1 61 61 TYR N N 15 123.142 0.024 . 1 . 562 . . 61 TYR N . 27035 1 242 . 1 1 62 62 PRO C C 13 171.693 . . 1 . 645 . . 62 PRO C . 27035 1 243 . 1 1 62 62 PRO CA C 13 63.526 0.057 . 1 . 643 . . 62 PRO CA . 27035 1 244 . 1 1 62 62 PRO CB C 13 33.116 0.011 . 1 . 644 . . 62 PRO CB . 27035 1 245 . 1 1 63 63 PHE H H 1 9.106 0.002 . 1 . 553 . . 63 PHE H . 27035 1 246 . 1 1 63 63 PHE C C 13 172.814 . . 1 . 646 . . 63 PHE C . 27035 1 247 . 1 1 63 63 PHE CA C 13 60.212 0.02 . 1 . 555 . . 63 PHE CA . 27035 1 248 . 1 1 63 63 PHE CB C 13 38.062 0.028 . 1 . 556 . . 63 PHE CB . 27035 1 249 . 1 1 63 63 PHE N N 15 125.101 0.043 . 1 . 554 . . 63 PHE N . 27035 1 250 . 1 1 64 64 GLU H H 1 6.826 0.002 . 1 . 557 . . 64 GLU H . 27035 1 251 . 1 1 64 64 GLU CA C 13 52.387 0.02 . 1 . 559 . . 64 GLU CA . 27035 1 252 . 1 1 64 64 GLU CB C 13 31.965 . . 1 . 560 . . 64 GLU CB . 27035 1 253 . 1 1 64 64 GLU N N 15 117.747 0.026 . 1 . 558 . . 64 GLU N . 27035 1 254 . 1 1 66 66 PRO C C 13 171.418 . . 1 . 595 . . 66 PRO C . 27035 1 255 . 1 1 66 66 PRO CA C 13 61.995 0.002 . 1 . 641 . . 66 PRO CA . 27035 1 256 . 1 1 66 66 PRO CB C 13 31.762 0.021 . 1 . 593 . . 66 PRO CB . 27035 1 257 . 1 1 67 67 GLN H H 1 8.755 0.002 . 1 . 591 . . 67 GLN H . 27035 1 258 . 1 1 67 67 GLN C C 13 172.696 . . 1 . 618 . . 67 GLN C . 27035 1 259 . 1 1 67 67 GLN CA C 13 54.526 0.064 . 1 . 348 . . 67 GLN CA . 27035 1 260 . 1 1 67 67 GLN CB C 13 28.873 0.048 . 1 . 347 . . 67 GLN CB . 27035 1 261 . 1 1 67 67 GLN N N 15 121.414 0.037 . 1 . 592 . . 67 GLN N . 27035 1 262 . 1 1 68 68 ILE H H 1 8.550 0.004 . 1 . 519 . . 68 ILE H . 27035 1 263 . 1 1 68 68 ILE C C 13 170.647 . . 1 . 619 . . 68 ILE C . 27035 1 264 . 1 1 68 68 ILE CA C 13 59.699 0.049 . 1 . 345 . . 68 ILE CA . 27035 1 265 . 1 1 68 68 ILE CB C 13 40.664 0.063 . 1 . 346 . . 68 ILE CB . 27035 1 266 . 1 1 68 68 ILE N N 15 126.465 0.026 . 1 . 520 . . 68 ILE N . 27035 1 267 . 1 1 69 69 ARG H H 1 8.060 0.003 . 1 . 517 . . 69 ARG H . 27035 1 268 . 1 1 69 69 ARG C C 13 173.351 . . 1 . 621 . . 69 ARG C . 27035 1 269 . 1 1 69 69 ARG CA C 13 53.812 0.061 . 1 . 343 . . 69 ARG CA . 27035 1 270 . 1 1 69 69 ARG CB C 13 34.076 0.036 . 1 . 344 . . 69 ARG CB . 27035 1 271 . 1 1 69 69 ARG N N 15 122.551 0.026 . 1 . 518 . . 69 ARG N . 27035 1 272 . 1 1 70 70 PHE H H 1 9.904 0.003 . 1 . 515 . . 70 PHE H . 27035 1 273 . 1 1 70 70 PHE C C 13 173.639 . . 1 . 622 . . 70 PHE C . 27035 1 274 . 1 1 70 70 PHE CA C 13 59.990 0.011 . 1 . 341 . . 70 PHE CA . 27035 1 275 . 1 1 70 70 PHE CB C 13 39.530 0.044 . 1 . 620 . . 70 PHE CB . 27035 1 276 . 1 1 70 70 PHE N N 15 123.376 0.022 . 1 . 516 . . 70 PHE N . 27035 1 277 . 1 1 71 71 LEU H H 1 9.310 0.003 . 1 . 513 . . 71 LEU H . 27035 1 278 . 1 1 71 71 LEU C C 13 174.975 . . 1 . 632 . . 71 LEU C . 27035 1 279 . 1 1 71 71 LEU CA C 13 54.839 0.067 . 1 . 342 . . 71 LEU CA . 27035 1 280 . 1 1 71 71 LEU CB C 13 42.028 0.079 . 1 . 340 . . 71 LEU CB . 27035 1 281 . 1 1 71 71 LEU N N 15 122.976 0.04 . 1 . 514 . . 71 LEU N . 27035 1 282 . 1 1 72 72 THR H H 1 7.435 0.002 . 1 . 511 . . 72 THR H . 27035 1 283 . 1 1 72 72 THR CA C 13 60.719 0.004 . 1 . 349 . . 72 THR CA . 27035 1 284 . 1 1 72 72 THR CB C 13 71.877 . . 1 . 350 . . 72 THR CB . 27035 1 285 . 1 1 72 72 THR N N 15 120.023 0.026 . 1 . 512 . . 72 THR N . 27035 1 286 . 1 1 73 73 PRO C C 13 172.413 . . 1 . 650 . . 73 PRO C . 27035 1 287 . 1 1 73 73 PRO CA C 13 63.428 0.057 . 1 . 649 . . 73 PRO CA . 27035 1 288 . 1 1 73 73 PRO CB C 13 32.488 0.014 . 1 . 648 . . 73 PRO CB . 27035 1 289 . 1 1 74 74 ILE H H 1 8.223 0.002 . 1 . 531 . . 74 ILE H . 27035 1 290 . 1 1 74 74 ILE C C 13 167.995 . . 1 . 652 . . 74 ILE C . 27035 1 291 . 1 1 74 74 ILE CA C 13 60.211 0.034 . 1 . 533 . . 74 ILE CA . 27035 1 292 . 1 1 74 74 ILE CB C 13 40.413 0.04 . 1 . 647 . . 74 ILE CB . 27035 1 293 . 1 1 74 74 ILE N N 15 119.901 0.034 . 1 . 532 . . 74 ILE N . 27035 1 294 . 1 1 75 75 TYR H H 1 8.352 0.004 . 1 . 534 . . 75 TYR H . 27035 1 295 . 1 1 75 75 TYR C C 13 170.982 . . 1 . 653 . . 75 TYR C . 27035 1 296 . 1 1 75 75 TYR CA C 13 57.608 0.065 . 1 . 536 . . 75 TYR CA . 27035 1 297 . 1 1 75 75 TYR CB C 13 38.255 0.041 . 1 . 651 . . 75 TYR CB . 27035 1 298 . 1 1 75 75 TYR N N 15 131.397 0.022 . 1 . 535 . . 75 TYR N . 27035 1 299 . 1 1 76 76 HIS H H 1 8.958 0.001 . 1 . 537 . . 76 HIS H . 27035 1 300 . 1 1 76 76 HIS CA C 13 55.833 0.02 . 1 . 539 . . 76 HIS CA . 27035 1 301 . 1 1 76 76 HIS CB C 13 36.400 . . 1 . 540 . . 76 HIS CB . 27035 1 302 . 1 1 76 76 HIS N N 15 130.069 0.041 . 1 . 538 . . 76 HIS N . 27035 1 303 . 1 1 77 77 PRO C C 13 174.307 . . 1 . 28 . . 77 PRO C . 27035 1 304 . 1 1 77 77 PRO CA C 13 65.311 0.055 . 1 . 29 . . 77 PRO CA . 27035 1 305 . 1 1 77 77 PRO CB C 13 32.511 0.038 . 1 . 30 . . 77 PRO CB . 27035 1 306 . 1 1 78 78 ASN H H 1 11.559 0.003 . 1 . 24 . . 78 ASN H . 27035 1 307 . 1 1 78 78 ASN C C 13 168.076 . . 1 . 64 . . 78 ASN C . 27035 1 308 . 1 1 78 78 ASN CA C 13 54.466 0.045 . 1 . 26 . . 78 ASN CA . 27035 1 309 . 1 1 78 78 ASN CB C 13 42.071 0.056 . 1 . 27 . . 78 ASN CB . 27035 1 310 . 1 1 78 78 ASN N N 15 117.471 0.038 . 1 . 25 . . 78 ASN N . 27035 1 311 . 1 1 79 79 ILE H H 1 7.060 0.001 . 1 . 20 . . 79 ILE H . 27035 1 312 . 1 1 79 79 ILE C C 13 171.841 . . 1 . 19 . . 79 ILE C . 27035 1 313 . 1 1 79 79 ILE CA C 13 59.511 0.06 . 1 . 22 . . 79 ILE CA . 27035 1 314 . 1 1 79 79 ILE CB C 13 41.983 0.001 . 1 . 23 . . 79 ILE CB . 27035 1 315 . 1 1 79 79 ILE N N 15 120.626 0.024 . 1 . 21 . . 79 ILE N . 27035 1 316 . 1 1 80 80 ASP H H 1 8.404 0.003 . 1 . 15 . . 80 ASP H . 27035 1 317 . 1 1 80 80 ASP C C 13 176.184 . . 1 . 14 . . 80 ASP C . 27035 1 318 . 1 1 80 80 ASP CA C 13 52.286 0.043 . 1 . 17 . . 80 ASP CA . 27035 1 319 . 1 1 80 80 ASP CB C 13 42.078 0.022 . 1 . 18 . . 80 ASP CB . 27035 1 320 . 1 1 80 80 ASP N N 15 124.151 0.033 . 1 . 16 . . 80 ASP N . 27035 1 321 . 1 1 81 81 SER H H 1 7.641 0.002 . 1 . 10 . . 81 SER H . 27035 1 322 . 1 1 81 81 SER C C 13 172.134 . . 1 . 5 . . 81 SER C . 27035 1 323 . 1 1 81 81 SER CA C 13 60.489 0.075 . 1 . 12 . . 81 SER CA . 27035 1 324 . 1 1 81 81 SER N N 15 111.282 0.033 . 1 . 11 . . 81 SER N . 27035 1 325 . 1 1 82 82 ALA H H 1 8.141 0.002 . 1 . 1 . . 82 ALA H . 27035 1 326 . 1 1 82 82 ALA C C 13 174.468 . . 1 . 9 . . 82 ALA C . 27035 1 327 . 1 1 82 82 ALA CA C 13 51.284 0.053 . 1 . 3 . . 82 ALA CA . 27035 1 328 . 1 1 82 82 ALA CB C 13 18.891 0.032 . 1 . 4 . . 82 ALA CB . 27035 1 329 . 1 1 82 82 ALA N N 15 124.867 0.031 . 1 . 2 . . 82 ALA N . 27035 1 330 . 1 1 83 83 GLY H H 1 8.094 0.002 . 1 . 6 . . 83 GLY H . 27035 1 331 . 1 1 83 83 GLY C C 13 171.910 . . 1 . 35 . . 83 GLY C . 27035 1 332 . 1 1 83 83 GLY CA C 13 46.255 0.061 . 1 . 8 . . 83 GLY CA . 27035 1 333 . 1 1 83 83 GLY N N 15 109.044 0.036 . 1 . 7 . . 83 GLY N . 27035 1 334 . 1 1 84 84 ARG H H 1 8.402 0.002 . 1 . 31 . . 84 ARG H . 27035 1 335 . 1 1 84 84 ARG C C 13 172.292 . . 1 . 40 . . 84 ARG C . 27035 1 336 . 1 1 84 84 ARG CA C 13 56.480 0.042 . 1 . 33 . . 84 ARG CA . 27035 1 337 . 1 1 84 84 ARG CB C 13 29.714 0.03 . 1 . 34 . . 84 ARG CB . 27035 1 338 . 1 1 84 84 ARG N N 15 121.256 0.043 . 1 . 32 . . 84 ARG N . 27035 1 339 . 1 1 85 85 ILE H H 1 8.396 0.004 . 1 . 36 . . 85 ILE H . 27035 1 340 . 1 1 85 85 ILE C C 13 172.981 . . 1 . 45 . . 85 ILE C . 27035 1 341 . 1 1 85 85 ILE CA C 13 60.398 0.031 . 1 . 38 . . 85 ILE CA . 27035 1 342 . 1 1 85 85 ILE CB C 13 41.621 0.06 . 1 . 39 . . 85 ILE CB . 27035 1 343 . 1 1 85 85 ILE N N 15 118.924 0.025 . 1 . 37 . . 85 ILE N . 27035 1 344 . 1 1 86 86 CYS H H 1 8.513 0.006 . 1 . 41 . . 86 CYS H . 27035 1 345 . 1 1 86 86 CYS C C 13 169.127 . . 1 . 50 . . 86 CYS C . 27035 1 346 . 1 1 86 86 CYS CA C 13 57.519 0.077 . 1 . 43 . . 86 CYS CA . 27035 1 347 . 1 1 86 86 CYS CB C 13 26.174 0.04 . 1 . 44 . . 86 CYS CB . 27035 1 348 . 1 1 86 86 CYS N N 15 128.525 0.037 . 1 . 42 . . 86 CYS N . 27035 1 349 . 1 1 87 87 LEU H H 1 7.377 0.002 . 1 . 46 . . 87 LEU H . 27035 1 350 . 1 1 87 87 LEU C C 13 173.375 . . 1 . 55 . . 87 LEU C . 27035 1 351 . 1 1 87 87 LEU CA C 13 54.326 0.021 . 1 . 48 . . 87 LEU CA . 27035 1 352 . 1 1 87 87 LEU CB C 13 46.300 0.029 . 1 . 49 . . 87 LEU CB . 27035 1 353 . 1 1 87 87 LEU N N 15 127.340 0.023 . 1 . 47 . . 87 LEU N . 27035 1 354 . 1 1 88 88 ASP H H 1 9.155 0.002 . 1 . 51 . . 88 ASP H . 27035 1 355 . 1 1 88 88 ASP C C 13 177.822 . . 1 . 65 . . 88 ASP C . 27035 1 356 . 1 1 88 88 ASP CA C 13 58.282 0.03 . 1 . 53 . . 88 ASP CA . 27035 1 357 . 1 1 88 88 ASP CB C 13 38.586 0.035 . 1 . 54 . . 88 ASP CB . 27035 1 358 . 1 1 88 88 ASP N N 15 129.863 0.026 . 1 . 52 . . 88 ASP N . 27035 1 359 . 1 1 89 89 VAL H H 1 8.514 0.002 . 1 . 56 . . 89 VAL H . 27035 1 360 . 1 1 89 89 VAL C C 13 169.904 . . 1 . 66 . . 89 VAL C . 27035 1 361 . 1 1 89 89 VAL CA C 13 64.395 0.062 . 1 . 58 . . 89 VAL CA . 27035 1 362 . 1 1 89 89 VAL CB C 13 31.227 0.02 . 1 . 59 . . 89 VAL CB . 27035 1 363 . 1 1 89 89 VAL N N 15 116.095 0.03 . 1 . 57 . . 89 VAL N . 27035 1 364 . 1 1 90 90 LEU H H 1 7.240 0.002 . 1 . 60 . . 90 LEU H . 27035 1 365 . 1 1 90 90 LEU C C 13 173.563 . . 1 . 600 . . 90 LEU C . 27035 1 366 . 1 1 90 90 LEU CA C 13 53.590 0.033 . 1 . 62 . . 90 LEU CA . 27035 1 367 . 1 1 90 90 LEU CB C 13 41.144 0.027 . 1 . 63 . . 90 LEU CB . 27035 1 368 . 1 1 90 90 LEU N N 15 113.099 0.039 . 1 . 61 . . 90 LEU N . 27035 1 369 . 1 1 91 91 LYS H H 1 7.919 0.001 . 1 . 596 . . 91 LYS H . 27035 1 370 . 1 1 91 91 LYS C C 13 172.254 . . 1 . 605 . . 91 LYS C . 27035 1 371 . 1 1 91 91 LYS CA C 13 54.544 0.08 . 1 . 599 . . 91 LYS CA . 27035 1 372 . 1 1 91 91 LYS CB C 13 36.300 0.019 . 1 . 598 . . 91 LYS CB . 27035 1 373 . 1 1 91 91 LYS N N 15 119.449 0.021 . 1 . 597 . . 91 LYS N . 27035 1 374 . 1 1 92 92 LEU H H 1 8.599 0.003 . 1 . 601 . . 92 LEU H . 27035 1 375 . 1 1 92 92 LEU CA C 13 53.733 0.016 . 1 . 604 . . 92 LEU CA . 27035 1 376 . 1 1 92 92 LEU CB C 13 41.936 . . 1 . 603 . . 92 LEU CB . 27035 1 377 . 1 1 92 92 LEU N N 15 121.568 0.024 . 1 . 602 . . 92 LEU N . 27035 1 378 . 1 1 94 94 PRO C C 13 174.633 . . 1 . 288 . . 94 PRO C . 27035 1 379 . 1 1 94 94 PRO CA C 13 63.691 0.047 . 1 . 286 . . 94 PRO CA . 27035 1 380 . 1 1 94 94 PRO CB C 13 34.343 0.022 . 1 . 287 . . 94 PRO CB . 27035 1 381 . 1 1 95 95 LYS H H 1 8.233 0.003 . 1 . 284 . . 95 LYS H . 27035 1 382 . 1 1 95 95 LYS C C 13 174.785 . . 1 . 283 . . 95 LYS C . 27035 1 383 . 1 1 95 95 LYS CA C 13 57.905 0.032 . 1 . 281 . . 95 LYS CA . 27035 1 384 . 1 1 95 95 LYS CB C 13 32.266 0.008 . 1 . 282 . . 95 LYS CB . 27035 1 385 . 1 1 95 95 LYS N N 15 122.046 0.031 . 1 . 285 . . 95 LYS N . 27035 1 386 . 1 1 96 96 GLY H H 1 7.590 0.003 . 1 . 279 . . 96 GLY H . 27035 1 387 . 1 1 96 96 GLY C C 13 169.549 . . 1 . 278 . . 96 GLY C . 27035 1 388 . 1 1 96 96 GLY CA C 13 44.474 0.028 . 1 . 277 . . 96 GLY CA . 27035 1 389 . 1 1 96 96 GLY N N 15 105.963 0.025 . 1 . 280 . . 96 GLY N . 27035 1 390 . 1 1 97 97 ALA H H 1 7.745 0.002 . 1 . 273 . . 97 ALA H . 27035 1 391 . 1 1 97 97 ALA C C 13 173.900 . . 1 . 293 . . 97 ALA C . 27035 1 392 . 1 1 97 97 ALA CA C 13 50.575 0.074 . 1 . 275 . . 97 ALA CA . 27035 1 393 . 1 1 97 97 ALA CB C 13 21.761 0.02 . 1 . 276 . . 97 ALA CB . 27035 1 394 . 1 1 97 97 ALA N N 15 119.514 0.021 . 1 . 274 . . 97 ALA N . 27035 1 395 . 1 1 98 98 TRP H H 1 8.741 0.002 . 1 . 289 . . 98 TRP H . 27035 1 396 . 1 1 98 98 TRP C C 13 172.954 . . 1 . 298 . . 98 TRP C . 27035 1 397 . 1 1 98 98 TRP CA C 13 60.298 0.047 . 1 . 291 . . 98 TRP CA . 27035 1 398 . 1 1 98 98 TRP CB C 13 29.229 0.032 . 1 . 292 . . 98 TRP CB . 27035 1 399 . 1 1 98 98 TRP N N 15 120.894 0.035 . 1 . 290 . . 98 TRP N . 27035 1 400 . 1 1 99 99 ARG H H 1 5.305 0.002 . 1 . 294 . . 99 ARG H . 27035 1 401 . 1 1 99 99 ARG CA C 13 52.530 . . 1 . 296 . . 99 ARG CA . 27035 1 402 . 1 1 99 99 ARG CB C 13 31.389 . . 1 . 297 . . 99 ARG CB . 27035 1 403 . 1 1 99 99 ARG N N 15 121.329 0.012 . 1 . 295 . . 99 ARG N . 27035 1 404 . 1 1 100 100 PRO C C 13 171.969 . . 1 . 146 . . 100 PRO C . 27035 1 405 . 1 1 100 100 PRO CA C 13 64.217 0.04 . 1 . 144 . . 100 PRO CA . 27035 1 406 . 1 1 100 100 PRO CB C 13 31.444 0.067 . 1 . 145 . . 100 PRO CB . 27035 1 407 . 1 1 101 101 SER H H 1 6.607 0.002 . 1 . 142 . . 101 SER H . 27035 1 408 . 1 1 101 101 SER C C 13 173.606 . . 1 . 141 . . 101 SER C . 27035 1 409 . 1 1 101 101 SER CA C 13 57.891 0.062 . 1 . 139 . . 101 SER CA . 27035 1 410 . 1 1 101 101 SER CB C 13 62.380 0.014 . 1 . 140 . . 101 SER CB . 27035 1 411 . 1 1 101 101 SER N N 15 107.590 0.028 . 1 . 143 . . 101 SER N . 27035 1 412 . 1 1 102 102 LEU H H 1 7.067 0.002 . 1 . 137 . . 102 LEU H . 27035 1 413 . 1 1 102 102 LEU C C 13 170.063 . . 1 . 136 . . 102 LEU C . 27035 1 414 . 1 1 102 102 LEU CA C 13 54.319 0.03 . 1 . 135 . . 102 LEU CA . 27035 1 415 . 1 1 102 102 LEU CB C 13 41.725 0.058 . 1 . 134 . . 102 LEU CB . 27035 1 416 . 1 1 102 102 LEU N N 15 122.804 0.03 . 1 . 138 . . 102 LEU N . 27035 1 417 . 1 1 103 103 ASN H H 1 6.948 0.002 . 1 . 132 . . 103 ASN H . 27035 1 418 . 1 1 103 103 ASN C C 13 172.313 . . 1 . 131 . . 103 ASN C . 27035 1 419 . 1 1 103 103 ASN CA C 13 51.577 0.035 . 1 . 130 . . 103 ASN CA . 27035 1 420 . 1 1 103 103 ASN CB C 13 38.787 0.077 . 1 . 129 . . 103 ASN CB . 27035 1 421 . 1 1 103 103 ASN N N 15 109.662 0.01 . 1 . 133 . . 103 ASN N . 27035 1 422 . 1 1 104 104 ILE H H 1 9.363 0.002 . 1 . 127 . . 104 ILE H . 27035 1 423 . 1 1 104 104 ILE C C 13 175.162 . . 1 . 126 . . 104 ILE C . 27035 1 424 . 1 1 104 104 ILE CA C 13 66.439 0.069 . 1 . 125 . . 104 ILE CA . 27035 1 425 . 1 1 104 104 ILE CB C 13 37.584 0.051 . 1 . 124 . . 104 ILE CB . 27035 1 426 . 1 1 104 104 ILE N N 15 120.861 0.047 . 1 . 128 . . 104 ILE N . 27035 1 427 . 1 1 105 105 ALA H H 1 9.527 0.002 . 1 . 122 . . 105 ALA H . 27035 1 428 . 1 1 105 105 ALA C C 13 177.351 . . 1 . 121 . . 105 ALA C . 27035 1 429 . 1 1 105 105 ALA CA C 13 56.390 0.028 . 1 . 119 . . 105 ALA CA . 27035 1 430 . 1 1 105 105 ALA CB C 13 17.834 0.031 . 1 . 120 . . 105 ALA CB . 27035 1 431 . 1 1 105 105 ALA N N 15 121.914 0.018 . 1 . 123 . . 105 ALA N . 27035 1 432 . 1 1 106 106 THR H H 1 8.405 0.003 . 1 . 115 . . 106 THR H . 27035 1 433 . 1 1 106 106 THR C C 13 174.940 . . 1 . 151 . . 106 THR C . 27035 1 434 . 1 1 106 106 THR CA C 13 66.495 0.051 . 1 . 117 . . 106 THR CA . 27035 1 435 . 1 1 106 106 THR CB C 13 68.469 0.03 . 1 . 118 . . 106 THR CB . 27035 1 436 . 1 1 106 106 THR N N 15 113.483 0.016 . 1 . 116 . . 106 THR N . 27035 1 437 . 1 1 107 107 VAL H H 1 8.051 0.001 . 1 . 147 . . 107 VAL H . 27035 1 438 . 1 1 107 107 VAL C C 13 175.165 . . 1 . 156 . . 107 VAL C . 27035 1 439 . 1 1 107 107 VAL CA C 13 66.889 0.05 . 1 . 149 . . 107 VAL CA . 27035 1 440 . 1 1 107 107 VAL CB C 13 30.920 0.007 . 1 . 150 . . 107 VAL CB . 27035 1 441 . 1 1 107 107 VAL N N 15 122.159 0.02 . 1 . 148 . . 107 VAL N . 27035 1 442 . 1 1 108 108 LEU H H 1 8.526 0.003 . 1 . 152 . . 108 LEU H . 27035 1 443 . 1 1 108 108 LEU C C 13 176.264 . . 1 . 161 . . 108 LEU C . 27035 1 444 . 1 1 108 108 LEU CA C 13 58.591 0.026 . 1 . 155 . . 108 LEU CA . 27035 1 445 . 1 1 108 108 LEU CB C 13 41.275 0.028 . 1 . 154 . . 108 LEU CB . 27035 1 446 . 1 1 108 108 LEU N N 15 119.578 0.034 . 1 . 153 . . 108 LEU N . 27035 1 447 . 1 1 109 109 THR H H 1 8.311 0.002 . 1 . 157 . . 109 THR H . 27035 1 448 . 1 1 109 109 THR C C 13 174.733 . . 1 . 164 . . 109 THR C . 27035 1 449 . 1 1 109 109 THR CA C 13 66.508 0.049 . 1 . 159 . . 109 THR CA . 27035 1 450 . 1 1 109 109 THR CB C 13 68.286 0.071 . 1 . 160 . . 109 THR CB . 27035 1 451 . 1 1 109 109 THR N N 15 114.357 0.041 . 1 . 158 . . 109 THR N . 27035 1 452 . 1 1 110 110 SER H H 1 8.225 0.003 . 1 . 162 . . 110 SER H . 27035 1 453 . 1 1 110 110 SER C C 13 174.073 . . 1 . 585 . . 110 SER C . 27035 1 454 . 1 1 110 110 SER CA C 13 63.156 0.015 . 1 . 654 . . 110 SER CA . 27035 1 455 . 1 1 110 110 SER N N 15 120.705 0.05 . 1 . 163 . . 110 SER N . 27035 1 456 . 1 1 111 111 ILE H H 1 8.057 0.002 . 1 . 583 . . 111 ILE H . 27035 1 457 . 1 1 111 111 ILE C C 13 173.720 . . 1 . 613 . . 111 ILE C . 27035 1 458 . 1 1 111 111 ILE CA C 13 65.900 0.067 . 1 . 361 . . 111 ILE CA . 27035 1 459 . 1 1 111 111 ILE CB C 13 37.425 0.026 . 1 . 582 . . 111 ILE CB . 27035 1 460 . 1 1 111 111 ILE N N 15 125.076 0.01 . 1 . 584 . . 111 ILE N . 27035 1 461 . 1 1 112 112 GLN H H 1 7.998 0.002 . 1 . 529 . . 112 GLN H . 27035 1 462 . 1 1 112 112 GLN C C 13 176.227 . . 1 . 614 . . 112 GLN C . 27035 1 463 . 1 1 112 112 GLN CA C 13 59.467 0.062 . 1 . 359 . . 112 GLN CA . 27035 1 464 . 1 1 112 112 GLN CB C 13 30.164 0.072 . 1 . 360 . . 112 GLN CB . 27035 1 465 . 1 1 112 112 GLN N N 15 121.671 0.041 . 1 . 530 . . 112 GLN N . 27035 1 466 . 1 1 113 113 LEU H H 1 8.260 0.002 . 1 . 527 . . 113 LEU H . 27035 1 467 . 1 1 113 113 LEU C C 13 175.830 . . 1 . 615 . . 113 LEU C . 27035 1 468 . 1 1 113 113 LEU CA C 13 57.888 0.032 . 1 . 358 . . 113 LEU CA . 27035 1 469 . 1 1 113 113 LEU CB C 13 41.287 0.06 . 1 . 357 . . 113 LEU CB . 27035 1 470 . 1 1 113 113 LEU N N 15 121.606 0.039 . 1 . 528 . . 113 LEU N . 27035 1 471 . 1 1 114 114 LEU H H 1 7.802 0.002 . 1 . 525 . . 114 LEU H . 27035 1 472 . 1 1 114 114 LEU C C 13 177.438 . . 1 . 616 . . 114 LEU C . 27035 1 473 . 1 1 114 114 LEU CA C 13 56.486 0.043 . 1 . 355 . . 114 LEU CA . 27035 1 474 . 1 1 114 114 LEU CB C 13 42.354 0.054 . 1 . 356 . . 114 LEU CB . 27035 1 475 . 1 1 114 114 LEU N N 15 122.204 0.034 . 1 . 526 . . 114 LEU N . 27035 1 476 . 1 1 115 115 MET H H 1 7.995 0.002 . 1 . 523 . . 115 MET H . 27035 1 477 . 1 1 115 115 MET C C 13 173.432 . . 1 . 617 . . 115 MET C . 27035 1 478 . 1 1 115 115 MET CA C 13 60.269 0.029 . 1 . 354 . . 115 MET CA . 27035 1 479 . 1 1 115 115 MET CB C 13 34.051 0.036 . 1 . 353 . . 115 MET CB . 27035 1 480 . 1 1 115 115 MET N N 15 117.357 0.023 . 1 . 524 . . 115 MET N . 27035 1 481 . 1 1 116 116 SER H H 1 7.192 0.002 . 1 . 521 . . 116 SER H . 27035 1 482 . 1 1 116 116 SER C C 13 171.980 . . 1 . 397 . . 116 SER C . 27035 1 483 . 1 1 116 116 SER CA C 13 60.899 0.056 . 1 . 351 . . 116 SER CA . 27035 1 484 . 1 1 116 116 SER CB C 13 63.966 0.019 . 1 . 352 . . 116 SER CB . 27035 1 485 . 1 1 116 116 SER N N 15 110.899 0.014 . 1 . 522 . . 116 SER N . 27035 1 486 . 1 1 117 117 GLU H H 1 8.445 0.004 . 1 . 394 . . 117 GLU H . 27035 1 487 . 1 1 117 117 GLU CA C 13 53.843 0.027 . 1 . 363 . . 117 GLU CA . 27035 1 488 . 1 1 117 117 GLU CB C 13 30.361 . . 1 . 362 . . 117 GLU CB . 27035 1 489 . 1 1 117 117 GLU N N 15 122.747 0.048 . 1 . 395 . . 117 GLU N . 27035 1 490 . 1 1 118 118 PRO C C 13 171.431 . . 1 . 625 . . 118 PRO C . 27035 1 491 . 1 1 118 118 PRO CA C 13 62.293 0.035 . 1 . 624 . . 118 PRO CA . 27035 1 492 . 1 1 118 118 PRO CB C 13 31.696 0.011 . 1 . 623 . . 118 PRO CB . 27035 1 493 . 1 1 119 119 ASN H H 1 8.693 0.002 . 1 . 541 . . 119 ASN H . 27035 1 494 . 1 1 119 119 ASN CA C 13 49.056 0.012 . 1 . 544 . . 119 ASN CA . 27035 1 495 . 1 1 119 119 ASN CB C 13 39.149 . . 1 . 543 . . 119 ASN CB . 27035 1 496 . 1 1 119 119 ASN N N 15 115.811 0.018 . 1 . 542 . . 119 ASN N . 27035 1 497 . 1 1 120 120 PRO C C 13 172.398 . . 1 . 630 . . 120 PRO C . 27035 1 498 . 1 1 120 120 PRO CA C 13 63.854 0.045 . 1 . 629 . . 120 PRO CA . 27035 1 499 . 1 1 120 120 PRO CB C 13 32.198 0.031 . 1 . 628 . . 120 PRO CB . 27035 1 500 . 1 1 121 121 ASP H H 1 7.581 0.002 . 1 . 549 . . 121 ASP H . 27035 1 501 . 1 1 121 121 ASP C C 13 172.544 . . 1 . 631 . . 121 ASP C . 27035 1 502 . 1 1 121 121 ASP CA C 13 55.131 0.069 . 1 . 551 . . 121 ASP CA . 27035 1 503 . 1 1 121 121 ASP CB C 13 40.530 0.032 . 1 . 552 . . 121 ASP CB . 27035 1 504 . 1 1 121 121 ASP N N 15 117.516 0.016 . 1 . 550 . . 121 ASP N . 27035 1 505 . 1 1 122 122 ASP H H 1 6.737 0.002 . 1 . 545 . . 122 ASP H . 27035 1 506 . 1 1 122 122 ASP CA C 13 51.658 0.05 . 1 . 547 . . 122 ASP CA . 27035 1 507 . 1 1 122 122 ASP CB C 13 41.235 . . 1 . 548 . . 122 ASP CB . 27035 1 508 . 1 1 122 122 ASP N N 15 118.748 0.02 . 1 . 546 . . 122 ASP N . 27035 1 509 . 1 1 123 123 PRO C C 13 174.682 . . 1 . 441 . . 123 PRO C . 27035 1 510 . 1 1 123 123 PRO CA C 13 63.165 0.014 . 1 . 374 . . 123 PRO CA . 27035 1 511 . 1 1 123 123 PRO CB C 13 32.789 0.015 . 1 . 373 . . 123 PRO CB . 27035 1 512 . 1 1 124 124 LEU H H 1 8.260 0.003 . 1 . 439 . . 124 LEU H . 27035 1 513 . 1 1 124 124 LEU C C 13 173.953 . . 1 . 438 . . 124 LEU C . 27035 1 514 . 1 1 124 124 LEU CA C 13 55.436 0.05 . 1 . 372 . . 124 LEU CA . 27035 1 515 . 1 1 124 124 LEU CB C 13 44.635 0.032 . 1 . 371 . . 124 LEU CB . 27035 1 516 . 1 1 124 124 LEU N N 15 117.284 0.033 . 1 . 440 . . 124 LEU N . 27035 1 517 . 1 1 125 125 MET H H 1 7.309 0.002 . 1 . 436 . . 125 MET H . 27035 1 518 . 1 1 125 125 MET C C 13 173.550 . . 1 . 433 . . 125 MET C . 27035 1 519 . 1 1 125 125 MET CA C 13 51.915 0.04 . 1 . 369 . . 125 MET CA . 27035 1 520 . 1 1 125 125 MET CB C 13 31.381 0.037 . 1 . 370 . . 125 MET CB . 27035 1 521 . 1 1 125 125 MET N N 15 117.577 0.046 . 1 . 437 . . 125 MET N . 27035 1 522 . 1 1 126 126 ALA H H 1 8.998 0.007 . 1 . 431 . . 126 ALA H . 27035 1 523 . 1 1 126 126 ALA C C 13 176.988 . . 1 . 634 . . 126 ALA C . 27035 1 524 . 1 1 126 126 ALA CA C 13 56.220 0.044 . 1 . 430 . . 126 ALA CA . 27035 1 525 . 1 1 126 126 ALA CB C 13 18.437 0.026 . 1 . 364 . . 126 ALA CB . 27035 1 526 . 1 1 126 126 ALA N N 15 128.980 0.032 . 1 . 432 . . 126 ALA N . 27035 1 527 . 1 1 127 127 ASP H H 1 8.803 0.002 . 1 . 434 . . 127 ASP H . 27035 1 528 . 1 1 127 127 ASP C C 13 176.411 . . 1 . 633 . . 127 ASP C . 27035 1 529 . 1 1 127 127 ASP CA C 13 56.968 0.063 . 1 . 366 . . 127 ASP CA . 27035 1 530 . 1 1 127 127 ASP CB C 13 38.774 0.024 . 1 . 365 . . 127 ASP CB . 27035 1 531 . 1 1 127 127 ASP N N 15 117.860 0.047 . 1 . 435 . . 127 ASP N . 27035 1 532 . 1 1 128 128 ILE H H 1 7.251 0.002 . 1 . 442 . . 128 ILE H . 27035 1 533 . 1 1 128 128 ILE C C 13 176.330 . . 1 . 580 . . 128 ILE C . 27035 1 534 . 1 1 128 128 ILE CA C 13 65.469 0.048 . 1 . 368 . . 128 ILE CA . 27035 1 535 . 1 1 128 128 ILE CB C 13 37.663 0.045 . 1 . 367 . . 128 ILE CB . 27035 1 536 . 1 1 128 128 ILE N N 15 121.471 0.039 . 1 . 443 . . 128 ILE N . 27035 1 537 . 1 1 129 129 SER H H 1 8.177 0.002 . 1 . 578 . . 129 SER H . 27035 1 538 . 1 1 129 129 SER C C 13 173.307 . . 1 . 577 . . 129 SER C . 27035 1 539 . 1 1 129 129 SER CA C 13 62.725 0.055 . 1 . 576 . . 129 SER CA . 27035 1 540 . 1 1 129 129 SER N N 15 114.535 0.025 . 1 . 579 . . 129 SER N . 27035 1 541 . 1 1 130 130 SER H H 1 7.881 0.002 . 1 . 574 . . 130 SER H . 27035 1 542 . 1 1 130 130 SER C C 13 173.139 . . 1 . 510 . . 130 SER C . 27035 1 543 . 1 1 130 130 SER CA C 13 61.890 0.061 . 1 . 509 . . 130 SER CA . 27035 1 544 . 1 1 130 130 SER N N 15 114.577 0.014 . 1 . 575 . . 130 SER N . 27035 1 545 . 1 1 131 131 GLU H H 1 7.734 0.003 . 1 . 507 . . 131 GLU H . 27035 1 546 . 1 1 131 131 GLU C C 13 174.622 . . 1 . 506 . . 131 GLU C . 27035 1 547 . 1 1 131 131 GLU CA C 13 60.007 0.035 . 1 . 504 . . 131 GLU CA . 27035 1 548 . 1 1 131 131 GLU CB C 13 31.848 0.016 . 1 . 505 . . 131 GLU CB . 27035 1 549 . 1 1 131 131 GLU N N 15 123.556 0.011 . 1 . 508 . . 131 GLU N . 27035 1 550 . 1 1 132 132 PHE H H 1 8.557 0.002 . 1 . 502 . . 132 PHE H . 27035 1 551 . 1 1 132 132 PHE C C 13 172.734 . . 1 . 501 . . 132 PHE C . 27035 1 552 . 1 1 132 132 PHE CA C 13 62.118 0.043 . 1 . 500 . . 132 PHE CA . 27035 1 553 . 1 1 132 132 PHE CB C 13 39.321 0.024 . 1 . 499 . . 132 PHE CB . 27035 1 554 . 1 1 132 132 PHE N N 15 117.348 0.013 . 1 . 503 . . 132 PHE N . 27035 1 555 . 1 1 133 133 LYS H H 1 7.718 0.003 . 1 . 497 . . 133 LYS H . 27035 1 556 . 1 1 133 133 LYS C C 13 175.028 . . 1 . 581 . . 133 LYS C . 27035 1 557 . 1 1 133 133 LYS CA C 13 59.277 0.075 . 1 . 496 . . 133 LYS CA . 27035 1 558 . 1 1 133 133 LYS CB C 13 33.272 0.038 . 1 . 495 . . 133 LYS CB . 27035 1 559 . 1 1 133 133 LYS N N 15 113.909 0.021 . 1 . 498 . . 133 LYS N . 27035 1 560 . 1 1 134 134 TYR H H 1 8.176 0.003 . 1 . 493 . . 134 TYR H . 27035 1 561 . 1 1 134 134 TYR C C 13 173.171 . . 1 . 492 . . 134 TYR C . 27035 1 562 . 1 1 134 134 TYR CA C 13 57.992 0.01 . 1 . 491 . . 134 TYR CA . 27035 1 563 . 1 1 134 134 TYR CB C 13 39.202 0.022 . 1 . 490 . . 134 TYR CB . 27035 1 564 . 1 1 134 134 TYR N N 15 114.487 0.037 . 1 . 494 . . 134 TYR N . 27035 1 565 . 1 1 135 135 ASN H H 1 8.741 0.002 . 1 . 488 . . 135 ASN H . 27035 1 566 . 1 1 135 135 ASN C C 13 171.244 . . 1 . 487 . . 135 ASN C . 27035 1 567 . 1 1 135 135 ASN CA C 13 50.884 0.06 . 1 . 486 . . 135 ASN CA . 27035 1 568 . 1 1 135 135 ASN CB C 13 37.797 0.007 . 1 . 485 . . 135 ASN CB . 27035 1 569 . 1 1 135 135 ASN N N 15 123.229 0.02 . 1 . 489 . . 135 ASN N . 27035 1 570 . 1 1 136 136 LYS H H 1 8.514 0.002 . 1 . 481 . . 136 LYS H . 27035 1 571 . 1 1 136 136 LYS CA C 13 60.917 0.028 . 1 . 483 . . 136 LYS CA . 27035 1 572 . 1 1 136 136 LYS CB C 13 29.702 . . 1 . 484 . . 136 LYS CB . 27035 1 573 . 1 1 136 136 LYS N N 15 123.056 0.016 . 1 . 482 . . 136 LYS N . 27035 1 574 . 1 1 137 137 PRO C C 13 177.132 . . 1 . 308 . . 137 PRO C . 27035 1 575 . 1 1 137 137 PRO CA C 13 66.596 0.02 . 1 . 307 . . 137 PRO CA . 27035 1 576 . 1 1 137 137 PRO CB C 13 31.052 0.06 . 1 . 306 . . 137 PRO CB . 27035 1 577 . 1 1 138 138 ALA H H 1 7.234 0.001 . 1 . 302 . . 138 ALA H . 27035 1 578 . 1 1 138 138 ALA C C 13 176.441 . . 1 . 318 . . 138 ALA C . 27035 1 579 . 1 1 138 138 ALA CA C 13 54.765 0.042 . 1 . 304 . . 138 ALA CA . 27035 1 580 . 1 1 138 138 ALA CB C 13 18.660 0.015 . 1 . 305 . . 138 ALA CB . 27035 1 581 . 1 1 138 138 ALA N N 15 119.912 0.011 . 1 . 303 . . 138 ALA N . 27035 1 582 . 1 1 139 139 PHE H H 1 7.833 0.003 . 1 . 309 . . 139 PHE H . 27035 1 583 . 1 1 139 139 PHE C C 13 173.897 . . 1 . 317 . . 139 PHE C . 27035 1 584 . 1 1 139 139 PHE CA C 13 61.742 0.056 . 1 . 312 . . 139 PHE CA . 27035 1 585 . 1 1 139 139 PHE CB C 13 38.590 0.035 . 1 . 311 . . 139 PHE CB . 27035 1 586 . 1 1 139 139 PHE N N 15 119.703 0.034 . 1 . 310 . . 139 PHE N . 27035 1 587 . 1 1 140 140 LEU H H 1 8.665 0.002 . 1 . 313 . . 140 LEU H . 27035 1 588 . 1 1 140 140 LEU C C 13 176.506 . . 1 . 639 . . 140 LEU C . 27035 1 589 . 1 1 140 140 LEU CA C 13 58.042 0.029 . 1 . 316 . . 140 LEU CA . 27035 1 590 . 1 1 140 140 LEU CB C 13 41.826 0.05 . 1 . 315 . . 140 LEU CB . 27035 1 591 . 1 1 140 140 LEU N N 15 118.185 0.035 . 1 . 314 . . 140 LEU N . 27035 1 592 . 1 1 141 141 LYS H H 1 7.433 0.002 . 1 . 635 . . 141 LYS H . 27035 1 593 . 1 1 141 141 LYS C C 13 176.431 . . 1 . 640 . . 141 LYS C . 27035 1 594 . 1 1 141 141 LYS CA C 13 59.686 0.054 . 1 . 89 . . 141 LYS CA . 27035 1 595 . 1 1 141 141 LYS CB C 13 32.383 0.069 . 1 . 638 . . 141 LYS CB . 27035 1 596 . 1 1 141 141 LYS N N 15 118.905 0.031 . 1 . 637 . . 141 LYS N . 27035 1 597 . 1 1 142 142 ASN H H 1 8.226 0.002 . 1 . 323 . . 142 ASN H . 27035 1 598 . 1 1 142 142 ASN C C 13 174.558 . . 1 . 331 . . 142 ASN C . 27035 1 599 . 1 1 142 142 ASN CA C 13 55.783 0.045 . 1 . 325 . . 142 ASN CA . 27035 1 600 . 1 1 142 142 ASN CB C 13 38.023 0.017 . 1 . 326 . . 142 ASN CB . 27035 1 601 . 1 1 142 142 ASN N N 15 119.173 0.03 . 1 . 324 . . 142 ASN N . 27035 1 602 . 1 1 143 143 ALA H H 1 8.842 0.002 . 1 . 327 . . 143 ALA H . 27035 1 603 . 1 1 143 143 ALA C C 13 178.331 . . 1 . 334 . . 143 ALA C . 27035 1 604 . 1 1 143 143 ALA CA C 13 55.495 0.044 . 1 . 330 . . 143 ALA CA . 27035 1 605 . 1 1 143 143 ALA CB C 13 17.795 0.034 . 1 . 329 . . 143 ALA CB . 27035 1 606 . 1 1 143 143 ALA N N 15 123.261 0.029 . 1 . 328 . . 143 ALA N . 27035 1 607 . 1 1 144 144 ARG H H 1 8.086 0.003 . 1 . 332 . . 144 ARG H . 27035 1 608 . 1 1 144 144 ARG C C 13 176.429 . . 1 . 339 . . 144 ARG C . 27035 1 609 . 1 1 144 144 ARG CA C 13 59.590 0.065 . 1 . 642 . . 144 ARG CA . 27035 1 610 . 1 1 144 144 ARG CB C 13 30.214 0.08 . 1 . 337 . . 144 ARG CB . 27035 1 611 . 1 1 144 144 ARG N N 15 120.635 0.022 . 1 . 333 . . 144 ARG N . 27035 1 612 . 1 1 145 145 GLN H H 1 8.182 0.004 . 1 . 335 . . 145 GLN H . 27035 1 613 . 1 1 145 145 GLN C C 13 176.588 . . 1 . 590 . . 145 GLN C . 27035 1 614 . 1 1 145 145 GLN CA C 13 59.464 0.058 . 1 . 338 . . 145 GLN CA . 27035 1 615 . 1 1 145 145 GLN CB C 13 28.269 0.049 . 1 . 586 . . 145 GLN CB . 27035 1 616 . 1 1 145 145 GLN N N 15 120.806 0.02 . 1 . 336 . . 145 GLN N . 27035 1 617 . 1 1 146 146 TRP H H 1 8.789 0.002 . 1 . 588 . . 146 TRP H . 27035 1 618 . 1 1 146 146 TRP CA C 13 61.577 0.013 . 1 . 587 . . 146 TRP CA . 27035 1 619 . 1 1 146 146 TRP N N 15 121.241 0.049 . 1 . 589 . . 146 TRP N . 27035 1 620 . 1 1 148 148 GLU C C 13 175.098 . . 1 . 429 . . 148 GLU C . 27035 1 621 . 1 1 148 148 GLU CA C 13 59.317 0.054 . 1 . 427 . . 148 GLU CA . 27035 1 622 . 1 1 148 148 GLU CB C 13 29.386 0.001 . 1 . 428 . . 148 GLU CB . 27035 1 623 . 1 1 149 149 LYS H H 1 7.795 0.002 . 1 . 425 . . 149 LYS H . 27035 1 624 . 1 1 149 149 LYS C C 13 175.497 . . 1 . 424 . . 149 LYS C . 27035 1 625 . 1 1 149 149 LYS CA C 13 58.485 0.036 . 1 . 422 . . 149 LYS CA . 27035 1 626 . 1 1 149 149 LYS CB C 13 33.329 0.024 . 1 . 423 . . 149 LYS CB . 27035 1 627 . 1 1 149 149 LYS N N 15 115.761 0.019 . 1 . 426 . . 149 LYS N . 27035 1 628 . 1 1 150 150 HIS H H 1 7.538 0.003 . 1 . 420 . . 150 HIS H . 27035 1 629 . 1 1 150 150 HIS C C 13 173.314 . . 1 . 404 . . 150 HIS C . 27035 1 630 . 1 1 150 150 HIS CA C 13 57.083 0.05 . 1 . 403 . . 150 HIS CA . 27035 1 631 . 1 1 150 150 HIS CB C 13 34.073 0.049 . 1 . 400 . . 150 HIS CB . 27035 1 632 . 1 1 150 150 HIS N N 15 111.483 0.046 . 1 . 421 . . 150 HIS N . 27035 1 633 . 1 1 151 151 ALA H H 1 8.269 0.003 . 1 . 398 . . 151 ALA H . 27035 1 634 . 1 1 151 151 ALA C C 13 173.740 . . 1 . 409 . . 151 ALA C . 27035 1 635 . 1 1 151 151 ALA CA C 13 51.344 0.028 . 1 . 401 . . 151 ALA CA . 27035 1 636 . 1 1 151 151 ALA CB C 13 21.473 0.026 . 1 . 402 . . 151 ALA CB . 27035 1 637 . 1 1 151 151 ALA N N 15 122.258 0.034 . 1 . 399 . . 151 ALA N . 27035 1 638 . 1 1 152 152 ARG H H 1 7.521 0.002 . 1 . 405 . . 152 ARG H . 27035 1 639 . 1 1 152 152 ARG C C 13 173.620 . . 1 . 414 . . 152 ARG C . 27035 1 640 . 1 1 152 152 ARG CA C 13 55.424 0.065 . 1 . 408 . . 152 ARG CA . 27035 1 641 . 1 1 152 152 ARG CB C 13 30.900 0.023 . 1 . 407 . . 152 ARG CB . 27035 1 642 . 1 1 152 152 ARG N N 15 118.650 0.022 . 1 . 406 . . 152 ARG N . 27035 1 643 . 1 1 153 153 GLN H H 1 8.367 0.002 . 1 . 410 . . 153 GLN H . 27035 1 644 . 1 1 153 153 GLN C C 13 172.341 . . 1 . 419 . . 153 GLN C . 27035 1 645 . 1 1 153 153 GLN CA C 13 56.059 0.021 . 1 . 412 . . 153 GLN CA . 27035 1 646 . 1 1 153 153 GLN CB C 13 29.337 0.032 . 1 . 413 . . 153 GLN CB . 27035 1 647 . 1 1 153 153 GLN N N 15 122.522 0.018 . 1 . 411 . . 153 GLN N . 27035 1 648 . 1 1 154 154 LYS H H 1 8.014 0.001 . 1 . 415 . . 154 LYS H . 27035 1 649 . 1 1 154 154 LYS CA C 13 57.778 0.028 . 1 . 418 . . 154 LYS CA . 27035 1 650 . 1 1 154 154 LYS CB C 13 33.485 . . 1 . 417 . . 154 LYS CB . 27035 1 651 . 1 1 154 154 LYS N N 15 128.911 0.015 . 1 . 416 . . 154 LYS N . 27035 1 stop_ save_