data_52872 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52872 _Entry.Title ; AGR2 (42-171) Q56W ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-20 _Entry.Accession_date 2025-01-20 _Entry.Last_release_date 2025-01-20 _Entry.Original_release_date 2025-01-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Miriam Kuchersky . L. . https://orcid.org/0000-0003-0230-2021 52872 2 Rina Rosenzweig . . . https://orcid.org/0000-0002-4019-5135 52872 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Weizmann Institute of Science' . 52872 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52872 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 377 52872 '15N chemical shifts' 122 52872 '1H chemical shifts' 122 52872 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 . . 2025-10-20 . original BMRB . 52872 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52872 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A structural basis for chaperone repression of stress signalling from the endoplasmic reticulum ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lisa Neidhardt . . . . 52872 1 2 Joanne Tung . . . . 52872 1 3 Miriam Kuchersky . . . . 52872 1 4 Jakub Milczarek . . . . 52872 1 5 Vassileios Kargas . . . . 52872 1 6 Katherine Stott . . . . 52872 1 7 Rina Rosenzweig . . . . 52872 1 8 David Ron . . . . 52872 1 9 Yahui Yan . . . . 52872 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52872 _Assembly.ID 1 _Assembly.Name 'AGR2 (42-171) Q56W' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'AGR2 (42-171) Q56W' 1 $entity_1 . . yes native no no . . . 52872 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52872 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QTLSRGWGDQLIWTWTYEEA LYKSKTSNKPLMIIHHLDEC PHSQALKKVFAENKEIQKLA EQFVLLNLVYETTDKHLSPD GQYVPRIMFVDPSLTVRADI TGRYSNRLYAYEPADTALLL DNMKKALKLL ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 42-171 _Entity.Mutation Q56W _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15083.38 _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 42 GLN . 52872 1 2 43 THR . 52872 1 3 44 LEU . 52872 1 4 45 SER . 52872 1 5 46 ARG . 52872 1 6 47 GLY . 52872 1 7 48 TRP . 52872 1 8 49 GLY . 52872 1 9 50 ASP . 52872 1 10 51 GLN . 52872 1 11 52 LEU . 52872 1 12 53 ILE . 52872 1 13 54 TRP . 52872 1 14 55 THR . 52872 1 15 56 TRP . 52872 1 16 57 THR . 52872 1 17 58 TYR . 52872 1 18 59 GLU . 52872 1 19 60 GLU . 52872 1 20 61 ALA . 52872 1 21 62 LEU . 52872 1 22 63 TYR . 52872 1 23 64 LYS . 52872 1 24 65 SER . 52872 1 25 66 LYS . 52872 1 26 67 THR . 52872 1 27 68 SER . 52872 1 28 69 ASN . 52872 1 29 70 LYS . 52872 1 30 71 PRO . 52872 1 31 72 LEU . 52872 1 32 73 MET . 52872 1 33 74 ILE . 52872 1 34 75 ILE . 52872 1 35 76 HIS . 52872 1 36 77 HIS . 52872 1 37 78 LEU . 52872 1 38 79 ASP . 52872 1 39 80 GLU . 52872 1 40 81 CYS . 52872 1 41 82 PRO . 52872 1 42 83 HIS . 52872 1 43 84 SER . 52872 1 44 85 GLN . 52872 1 45 86 ALA . 52872 1 46 87 LEU . 52872 1 47 88 LYS . 52872 1 48 89 LYS . 52872 1 49 90 VAL . 52872 1 50 91 PHE . 52872 1 51 92 ALA . 52872 1 52 93 GLU . 52872 1 53 94 ASN . 52872 1 54 95 LYS . 52872 1 55 96 GLU . 52872 1 56 97 ILE . 52872 1 57 98 GLN . 52872 1 58 99 LYS . 52872 1 59 100 LEU . 52872 1 60 101 ALA . 52872 1 61 102 GLU . 52872 1 62 103 GLN . 52872 1 63 104 PHE . 52872 1 64 105 VAL . 52872 1 65 106 LEU . 52872 1 66 107 LEU . 52872 1 67 108 ASN . 52872 1 68 109 LEU . 52872 1 69 110 VAL . 52872 1 70 111 TYR . 52872 1 71 112 GLU . 52872 1 72 113 THR . 52872 1 73 114 THR . 52872 1 74 115 ASP . 52872 1 75 116 LYS . 52872 1 76 117 HIS . 52872 1 77 118 LEU . 52872 1 78 119 SER . 52872 1 79 120 PRO . 52872 1 80 121 ASP . 52872 1 81 122 GLY . 52872 1 82 123 GLN . 52872 1 83 124 TYR . 52872 1 84 125 VAL . 52872 1 85 126 PRO . 52872 1 86 127 ARG . 52872 1 87 128 ILE . 52872 1 88 129 MET . 52872 1 89 130 PHE . 52872 1 90 131 VAL . 52872 1 91 132 ASP . 52872 1 92 133 PRO . 52872 1 93 134 SER . 52872 1 94 135 LEU . 52872 1 95 136 THR . 52872 1 96 137 VAL . 52872 1 97 138 ARG . 52872 1 98 139 ALA . 52872 1 99 140 ASP . 52872 1 100 141 ILE . 52872 1 101 142 THR . 52872 1 102 143 GLY . 52872 1 103 144 ARG . 52872 1 104 145 TYR . 52872 1 105 146 SER . 52872 1 106 147 ASN . 52872 1 107 148 ARG . 52872 1 108 149 LEU . 52872 1 109 150 TYR . 52872 1 110 151 ALA . 52872 1 111 152 TYR . 52872 1 112 153 GLU . 52872 1 113 154 PRO . 52872 1 114 155 ALA . 52872 1 115 156 ASP . 52872 1 116 157 THR . 52872 1 117 158 ALA . 52872 1 118 159 LEU . 52872 1 119 160 LEU . 52872 1 120 161 LEU . 52872 1 121 162 ASP . 52872 1 122 163 ASN . 52872 1 123 164 MET . 52872 1 124 165 LYS . 52872 1 125 166 LYS . 52872 1 126 167 ALA . 52872 1 127 168 LEU . 52872 1 128 169 LYS . 52872 1 129 170 LEU . 52872 1 130 171 LEU . 52872 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 . GLN 1 1 52872 1 . THR 2 2 52872 1 . LEU 3 3 52872 1 . SER 4 4 52872 1 . ARG 5 5 52872 1 . GLY 6 6 52872 1 . TRP 7 7 52872 1 . GLY 8 8 52872 1 . ASP 9 9 52872 1 . GLN 10 10 52872 1 . LEU 11 11 52872 1 . ILE 12 12 52872 1 . TRP 13 13 52872 1 . THR 14 14 52872 1 . TRP 15 15 52872 1 . THR 16 16 52872 1 . TYR 17 17 52872 1 . GLU 18 18 52872 1 . GLU 19 19 52872 1 . ALA 20 20 52872 1 . LEU 21 21 52872 1 . TYR 22 22 52872 1 . LYS 23 23 52872 1 . SER 24 24 52872 1 . LYS 25 25 52872 1 . THR 26 26 52872 1 . SER 27 27 52872 1 . ASN 28 28 52872 1 . LYS 29 29 52872 1 . PRO 30 30 52872 1 . LEU 31 31 52872 1 . MET 32 32 52872 1 . ILE 33 33 52872 1 . ILE 34 34 52872 1 . HIS 35 35 52872 1 . HIS 36 36 52872 1 . LEU 37 37 52872 1 . ASP 38 38 52872 1 . GLU 39 39 52872 1 . CYS 40 40 52872 1 . PRO 41 41 52872 1 . HIS 42 42 52872 1 . SER 43 43 52872 1 . GLN 44 44 52872 1 . ALA 45 45 52872 1 . LEU 46 46 52872 1 . LYS 47 47 52872 1 . LYS 48 48 52872 1 . VAL 49 49 52872 1 . PHE 50 50 52872 1 . ALA 51 51 52872 1 . GLU 52 52 52872 1 . ASN 53 53 52872 1 . LYS 54 54 52872 1 . GLU 55 55 52872 1 . ILE 56 56 52872 1 . GLN 57 57 52872 1 . LYS 58 58 52872 1 . LEU 59 59 52872 1 . ALA 60 60 52872 1 . GLU 61 61 52872 1 . GLN 62 62 52872 1 . PHE 63 63 52872 1 . VAL 64 64 52872 1 . LEU 65 65 52872 1 . LEU 66 66 52872 1 . ASN 67 67 52872 1 . LEU 68 68 52872 1 . VAL 69 69 52872 1 . TYR 70 70 52872 1 . GLU 71 71 52872 1 . THR 72 72 52872 1 . THR 73 73 52872 1 . ASP 74 74 52872 1 . LYS 75 75 52872 1 . HIS 76 76 52872 1 . LEU 77 77 52872 1 . SER 78 78 52872 1 . PRO 79 79 52872 1 . ASP 80 80 52872 1 . GLY 81 81 52872 1 . GLN 82 82 52872 1 . TYR 83 83 52872 1 . VAL 84 84 52872 1 . PRO 85 85 52872 1 . ARG 86 86 52872 1 . ILE 87 87 52872 1 . MET 88 88 52872 1 . PHE 89 89 52872 1 . VAL 90 90 52872 1 . ASP 91 91 52872 1 . PRO 92 92 52872 1 . SER 93 93 52872 1 . LEU 94 94 52872 1 . THR 95 95 52872 1 . VAL 96 96 52872 1 . ARG 97 97 52872 1 . ALA 98 98 52872 1 . ASP 99 99 52872 1 . ILE 100 100 52872 1 . THR 101 101 52872 1 . GLY 102 102 52872 1 . ARG 103 103 52872 1 . TYR 104 104 52872 1 . SER 105 105 52872 1 . ASN 106 106 52872 1 . ARG 107 107 52872 1 . LEU 108 108 52872 1 . TYR 109 109 52872 1 . ALA 110 110 52872 1 . TYR 111 111 52872 1 . GLU 112 112 52872 1 . PRO 113 113 52872 1 . ALA 114 114 52872 1 . ASP 115 115 52872 1 . THR 116 116 52872 1 . ALA 117 117 52872 1 . LEU 118 118 52872 1 . LEU 119 119 52872 1 . LEU 120 120 52872 1 . ASP 121 121 52872 1 . ASN 122 122 52872 1 . MET 123 123 52872 1 . LYS 124 124 52872 1 . LYS 125 125 52872 1 . ALA 126 126 52872 1 . LEU 127 127 52872 1 . LYS 128 128 52872 1 . LEU 129 129 52872 1 . LEU 130 130 52872 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52872 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52872 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52872 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET-SUMO . . . 52872 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52872 _Sample.ID 1 _Sample.Name 'AGR2 (42-171) Q56W' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'AGR2 (42-171) Q56W' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 2 . . mM . . . . 52872 1 2 NaPi 'natural abundance' . . . . . . 50 . . mM . . . . 52872 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 52872 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52872 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 52872 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 52872 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'AGR2 (42-171) Q56W' _Sample_condition_list.Details '50mM NaPi pH 6.5, 50mM NaCl, 10% D2O, 0.5mM TCEP, 0.02% NaN3' 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' 143 . mM 52872 1 pH 6.5 . pH 52872 1 pressure 1 . atm 52872 1 temperature 298 . K 52872 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52872 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52872 1 processing . 52872 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52872 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52872 2 processing . 52872 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52872 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52872 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52872 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker_600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52872 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52872 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52872 1 3 '3D CBCANH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52872 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52872 1 5 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52872 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52872 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details CO 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 carbons' . . . . ppm 0 external direct 1 . . . . . 52872 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52872 1 N 15 urea nitrogen . . . . ppm 39 external direct 1 . . . . . 52872 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52872 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AGR2_Q56W _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCA' . . . 52872 1 3 '3D CBCANH' . . . 52872 1 4 '3D CBCA(CO)NH' . . . 52872 1 5 '2D 1H-15N HSQC' . . . 52872 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52872 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLN CA C 13 54.47187294 0 . 1 . . . . . 42 GLN CA . 52872 1 2 . 1 . 1 1 1 GLN CB C 13 27.91058599 0 . 1 . . . . . 42 GLN CB . 52872 1 3 . 1 . 1 2 2 THR H H 1 8.234863005 0 . 1 . . . . . 43 THR H . 52872 1 4 . 1 . 1 2 2 THR C C 13 172.2689664 0 . 1 . . . . . 43 THR C . 52872 1 5 . 1 . 1 2 2 THR CA C 13 60.16514485 0 . 1 . . . . . 43 THR CA . 52872 1 6 . 1 . 1 2 2 THR CB C 13 68.27452628 0 . 1 . . . . . 43 THR CB . 52872 1 7 . 1 . 1 2 2 THR N N 15 114.6502831 0 . 1 . . . . . 43 THR N . 52872 1 8 . 1 . 1 3 3 LEU H H 1 8.096656256 0 . 1 . . . . . 44 LEU H . 52872 1 9 . 1 . 1 3 3 LEU C C 13 174.4852493 0 . 1 . . . . . 44 LEU C . 52872 1 10 . 1 . 1 3 3 LEU CA C 13 54.18856168 0 . 1 . . . . . 44 LEU CA . 52872 1 11 . 1 . 1 3 3 LEU CB C 13 40.59476466 0 . 1 . . . . . 44 LEU CB . 52872 1 12 . 1 . 1 3 3 LEU N N 15 122.0916906 0 . 1 . . . . . 44 LEU N . 52872 1 13 . 1 . 1 4 4 SER H H 1 7.972425603 0 . 1 . . . . . 45 SER H . 52872 1 14 . 1 . 1 4 4 SER C C 13 171.5541065 0 . 1 . . . . . 45 SER C . 52872 1 15 . 1 . 1 4 4 SER CA C 13 57.71489105 0 . 1 . . . . . 45 SER CA . 52872 1 16 . 1 . 1 4 4 SER CB C 13 62.34530675 0 . 1 . . . . . 45 SER CB . 52872 1 17 . 1 . 1 4 4 SER N N 15 113.9621702 0 . 1 . . . . . 45 SER N . 52872 1 18 . 1 . 1 5 5 ARG H H 1 7.845856121 0 . 1 . . . . . 46 ARG H . 52872 1 19 . 1 . 1 5 5 ARG C C 13 171.8682283 0 . 1 . . . . . 46 ARG C . 52872 1 20 . 1 . 1 5 5 ARG CA C 13 55.71200445 0 . 1 . . . . . 46 ARG CA . 52872 1 21 . 1 . 1 5 5 ARG CB C 13 26.18065231 0 . 1 . . . . . 46 ARG CB . 52872 1 22 . 1 . 1 5 5 ARG N N 15 114.0253294 0 . 1 . . . . . 46 ARG N . 52872 1 23 . 1 . 1 6 6 GLY H H 1 7.491055476 0 . 1 . . . . . 47 GLY H . 52872 1 24 . 1 . 1 6 6 GLY C C 13 172.1968142 0 . 1 . . . . . 47 GLY C . 52872 1 25 . 1 . 1 6 6 GLY CA C 13 43.6416502 0 . 1 . . . . . 47 GLY CA . 52872 1 26 . 1 . 1 6 6 GLY N N 15 102.6737871 0 . 1 . . . . . 47 GLY N . 52872 1 27 . 1 . 1 7 7 TRP H H 1 7.481654902 0 . 1 . . . . . 48 TRP H . 52872 1 28 . 1 . 1 7 7 TRP C C 13 173.0320087 0 . 1 . . . . . 48 TRP C . 52872 1 29 . 1 . 1 7 7 TRP CA C 13 57.41654865 0 . 1 . . . . . 48 TRP CA . 52872 1 30 . 1 . 1 7 7 TRP CB C 13 27.65418467 0 . 1 . . . . . 48 TRP CB . 52872 1 31 . 1 . 1 7 7 TRP N N 15 119.0227024 0 . 1 . . . . . 48 TRP N . 52872 1 32 . 1 . 1 8 8 GLY H H 1 7.622917805 0 . 1 . . . . . 49 GLY H . 52872 1 33 . 1 . 1 8 8 GLY C C 13 173.0484045 0 . 1 . . . . . 49 GLY C . 52872 1 34 . 1 . 1 8 8 GLY CA C 13 46.7541571 0 . 1 . . . . . 49 GLY CA . 52872 1 35 . 1 . 1 8 8 GLY N N 15 103.4772003 0 . 1 . . . . . 49 GLY N . 52872 1 36 . 1 . 1 9 9 ASP H H 1 9.079162579 0 . 1 . . . . . 50 ASP H . 52872 1 37 . 1 . 1 9 9 ASP CA C 13 55.65087155 0 . 1 . . . . . 50 ASP CA . 52872 1 38 . 1 . 1 9 9 ASP CB C 13 39.13221361 0 . 1 . . . . . 50 ASP CB . 52872 1 39 . 1 . 1 9 9 ASP N N 15 129.1854805 0 . 1 . . . . . 50 ASP N . 52872 1 40 . 1 . 1 10 10 GLN H H 1 8.942358919 0 . 1 . . . . . 51 GLN H . 52872 1 41 . 1 . 1 10 10 GLN C C 13 173.1324445 0 . 1 . . . . . 51 GLN C . 52872 1 42 . 1 . 1 10 10 GLN CA C 13 53.74521905 0 . 1 . . . . . 51 GLN CA . 52872 1 43 . 1 . 1 10 10 GLN CB C 13 26.30148067 0 . 1 . . . . . 51 GLN CB . 52872 1 44 . 1 . 1 10 10 GLN N N 15 117.1192266 0 . 1 . . . . . 51 GLN N . 52872 1 45 . 1 . 1 11 11 LEU H H 1 7.075337503 0 . 1 . . . . . 52 LEU H . 52872 1 46 . 1 . 1 11 11 LEU C C 13 172.674165 0 . 1 . . . . . 52 LEU C . 52872 1 47 . 1 . 1 11 11 LEU CA C 13 51.76836303 0 . 1 . . . . . 52 LEU CA . 52872 1 48 . 1 . 1 11 11 LEU CB C 13 40.72714465 0 . 1 . . . . . 52 LEU CB . 52872 1 49 . 1 . 1 11 11 LEU N N 15 120.4832449 0 . 1 . . . . . 52 LEU N . 52872 1 50 . 1 . 1 12 12 ILE H H 1 8.476981232 0 . 1 . . . . . 53 ILE H . 52872 1 51 . 1 . 1 12 12 ILE C C 13 172.5047515 0 . 1 . . . . . 53 ILE C . 52872 1 52 . 1 . 1 12 12 ILE CA C 13 58.64601542 0 . 1 . . . . . 53 ILE CA . 52872 1 53 . 1 . 1 12 12 ILE CB C 13 35.056329 0 . 1 . . . . . 53 ILE CB . 52872 1 54 . 1 . 1 12 12 ILE N N 15 120.6917068 0 . 1 . . . . . 53 ILE N . 52872 1 55 . 1 . 1 13 13 TRP H H 1 8.282151137 0 . 1 . . . . . 54 TRP H . 52872 1 56 . 1 . 1 13 13 TRP C C 13 173.5273639 0 . 1 . . . . . 54 TRP C . 52872 1 57 . 1 . 1 13 13 TRP CA C 13 54.67830702 0 . 1 . . . . . 54 TRP CA . 52872 1 58 . 1 . 1 13 13 TRP CB C 13 28.65750298 0 . 1 . . . . . 54 TRP CB . 52872 1 59 . 1 . 1 13 13 TRP N N 15 128.8256795 0 . 1 . . . . . 54 TRP N . 52872 1 60 . 1 . 1 14 14 THR H H 1 8.343502165 0 . 1 . . . . . 55 THR H . 52872 1 61 . 1 . 1 14 14 THR C C 13 171.4321059 0 . 1 . . . . . 55 THR C . 52872 1 62 . 1 . 1 14 14 THR CA C 13 60.66246369 0 . 1 . . . . . 55 THR CA . 52872 1 63 . 1 . 1 14 14 THR CB C 13 69.04198118 0 . 1 . . . . . 55 THR CB . 52872 1 64 . 1 . 1 14 14 THR N N 15 115.5391564 0 . 1 . . . . . 55 THR N . 52872 1 65 . 1 . 1 15 15 TRP H H 1 9.126729126 0 . 1 . . . . . 56 TRP H . 52872 1 66 . 1 . 1 15 15 TRP C C 13 174.8173306 0 . 1 . . . . . 56 TRP C . 52872 1 67 . 1 . 1 15 15 TRP CA C 13 58.57860289 0 . 1 . . . . . 56 TRP CA . 52872 1 68 . 1 . 1 15 15 TRP CB C 13 29.29763673 0 . 1 . . . . . 56 TRP CB . 52872 1 69 . 1 . 1 15 15 TRP N N 15 121.3943646 0 . 1 . . . . . 56 TRP N . 52872 1 70 . 1 . 1 16 16 THR H H 1 7.163287212 0 . 1 . . . . . 57 THR H . 52872 1 71 . 1 . 1 16 16 THR C C 13 171.4275469 0 . 1 . . . . . 57 THR C . 52872 1 72 . 1 . 1 16 16 THR CA C 13 57.07599448 0 . 1 . . . . . 57 THR CA . 52872 1 73 . 1 . 1 16 16 THR CB C 13 71.87257669 0 . 1 . . . . . 57 THR CB . 52872 1 74 . 1 . 1 16 16 THR N N 15 104.1438584 0 . 1 . . . . . 57 THR N . 52872 1 75 . 1 . 1 17 17 TYR H H 1 9.302540329 0 . 1 . . . . . 58 TYR H . 52872 1 76 . 1 . 1 17 17 TYR C C 13 173.5092252 0 . 1 . . . . . 58 TYR C . 52872 1 77 . 1 . 1 17 17 TYR CA C 13 57.67152126 0 . 1 . . . . . 58 TYR CA . 52872 1 78 . 1 . 1 17 17 TYR CB C 13 36.93940757 0 . 1 . . . . . 58 TYR CB . 52872 1 79 . 1 . 1 17 17 TYR N N 15 122.3999199 0 . 1 . . . . . 58 TYR N . 52872 1 80 . 1 . 1 18 18 GLU H H 1 9.108565651 0 . 1 . . . . . 59 GLU H . 52872 1 81 . 1 . 1 18 18 GLU C C 13 177.1002625 0 . 1 . . . . . 59 GLU C . 52872 1 82 . 1 . 1 18 18 GLU CA C 13 59.41412967 0 . 1 . . . . . 59 GLU CA . 52872 1 83 . 1 . 1 18 18 GLU CB C 13 26.90752145 0 . 1 . . . . . 59 GLU CB . 52872 1 84 . 1 . 1 18 18 GLU N N 15 116.8425807 0 . 1 . . . . . 59 GLU N . 52872 1 85 . 1 . 1 19 19 GLU H H 1 7.692033313 0 . 1 . . . . . 60 GLU H . 52872 1 86 . 1 . 1 19 19 GLU C C 13 175.4048186 0 . 1 . . . . . 60 GLU C . 52872 1 87 . 1 . 1 19 19 GLU CA C 13 57.15860569 0 . 1 . . . . . 60 GLU CA . 52872 1 88 . 1 . 1 19 19 GLU CB C 13 28.64241729 0 . 1 . . . . . 60 GLU CB . 52872 1 89 . 1 . 1 19 19 GLU N N 15 119.7554636 0 . 1 . . . . . 60 GLU N . 52872 1 90 . 1 . 1 20 20 ALA H H 1 8.267313893 0 . 1 . . . . . 61 ALA H . 52872 1 91 . 1 . 1 20 20 ALA C C 13 176.5296372 0 . 1 . . . . . 61 ALA C . 52872 1 92 . 1 . 1 20 20 ALA CA C 13 53.88139446 0 . 1 . . . . . 61 ALA CA . 52872 1 93 . 1 . 1 20 20 ALA CB C 13 17.62355408 0 . 1 . . . . . 61 ALA CB . 52872 1 94 . 1 . 1 20 20 ALA N N 15 123.3208964 0 . 1 . . . . . 61 ALA N . 52872 1 95 . 1 . 1 21 21 LEU H H 1 8.343535515 0 . 1 . . . . . 62 LEU H . 52872 1 96 . 1 . 1 21 21 LEU C C 13 175.9338807 0 . 1 . . . . . 62 LEU C . 52872 1 97 . 1 . 1 21 21 LEU CA C 13 56.05131311 0 . 1 . . . . . 62 LEU CA . 52872 1 98 . 1 . 1 21 21 LEU CB C 13 40.36054509 0 . 1 . . . . . 62 LEU CB . 52872 1 99 . 1 . 1 21 21 LEU N N 15 117.6890992 0 . 1 . . . . . 62 LEU N . 52872 1 100 . 1 . 1 22 22 TYR H H 1 7.278497096 0 . 1 . . . . . 63 TYR H . 52872 1 101 . 1 . 1 22 22 TYR C C 13 176.5686252 0 . 1 . . . . . 63 TYR C . 52872 1 102 . 1 . 1 22 22 TYR CA C 13 60.07224756 0 . 1 . . . . . 63 TYR CA . 52872 1 103 . 1 . 1 22 22 TYR CB C 13 36.38614265 0 . 1 . . . . . 63 TYR CB . 52872 1 104 . 1 . 1 22 22 TYR N N 15 118.0194062 0 . 1 . . . . . 63 TYR N . 52872 1 105 . 1 . 1 23 23 LYS H H 1 8.786241948 0 . 1 . . . . . 64 LYS H . 52872 1 106 . 1 . 1 23 23 LYS C C 13 176.7123332 0 . 1 . . . . . 64 LYS C . 52872 1 107 . 1 . 1 23 23 LYS CA C 13 57.73802519 0 . 1 . . . . . 64 LYS CA . 52872 1 108 . 1 . 1 23 23 LYS CB C 13 30.95831252 0 . 1 . . . . . 64 LYS CB . 52872 1 109 . 1 . 1 23 23 LYS N N 15 120.8890092 0 . 1 . . . . . 64 LYS N . 52872 1 110 . 1 . 1 24 24 SER H H 1 8.529647225 0 . 1 . . . . . 65 SER H . 52872 1 111 . 1 . 1 24 24 SER C C 13 176.7198877 0 . 1 . . . . . 65 SER C . 52872 1 112 . 1 . 1 24 24 SER CA C 13 60.08476723 0 . 1 . . . . . 65 SER CA . 52872 1 113 . 1 . 1 24 24 SER CB C 13 62.16958122 0 . 1 . . . . . 65 SER CB . 52872 1 114 . 1 . 1 24 24 SER N N 15 118.0048737 0 . 1 . . . . . 65 SER N . 52872 1 115 . 1 . 1 25 25 LYS H H 1 8.000746134 0 . 1 . . . . . 66 LYS H . 52872 1 116 . 1 . 1 25 25 LYS C C 13 177.0897373 0 . 1 . . . . . 66 LYS C . 52872 1 117 . 1 . 1 25 25 LYS CA C 13 57.48295249 0 . 1 . . . . . 66 LYS CA . 52872 1 118 . 1 . 1 25 25 LYS CB C 13 30.73233741 0 . 1 . . . . . 66 LYS CB . 52872 1 119 . 1 . 1 25 25 LYS N N 15 117.1526725 0 . 1 . . . . . 66 LYS N . 52872 1 120 . 1 . 1 26 26 THR H H 1 7.862209606 0 . 1 . . . . . 67 THR H . 52872 1 121 . 1 . 1 26 26 THR C C 13 173.5397667 0 . 1 . . . . . 67 THR C . 52872 1 122 . 1 . 1 26 26 THR CA C 13 63.12967576 0 . 1 . . . . . 67 THR CA . 52872 1 123 . 1 . 1 26 26 THR CB C 13 67.76168502 0 . 1 . . . . . 67 THR CB . 52872 1 124 . 1 . 1 26 26 THR N N 15 109.3090902 0 . 1 . . . . . 67 THR N . 52872 1 125 . 1 . 1 27 27 SER H H 1 7.972419945 0 . 1 . . . . . 68 SER H . 52872 1 126 . 1 . 1 27 27 SER C C 13 171.935014 0 . 1 . . . . . 68 SER C . 52872 1 127 . 1 . 1 27 27 SER CA C 13 57.57629251 0 . 1 . . . . . 68 SER CA . 52872 1 128 . 1 . 1 27 27 SER CB C 13 63.50289371 0 . 1 . . . . . 68 SER CB . 52872 1 129 . 1 . 1 27 27 SER N N 15 115.3137522 0 . 1 . . . . . 68 SER N . 52872 1 130 . 1 . 1 28 28 ASN H H 1 8.063865613 0 . 1 . . . . . 69 ASN H . 52872 1 131 . 1 . 1 28 28 ASN C C 13 170.5253295 0 . 1 . . . . . 69 ASN C . 52872 1 132 . 1 . 1 28 28 ASN CA C 13 52.74906877 0 . 1 . . . . . 69 ASN CA . 52872 1 133 . 1 . 1 28 28 ASN CB C 13 36.87343712 0 . 1 . . . . . 69 ASN CB . 52872 1 134 . 1 . 1 28 28 ASN N N 15 121.1489255 0 . 1 . . . . . 69 ASN N . 52872 1 135 . 1 . 1 29 29 LYS H H 1 7.575160388 0 . 1 . . . . . 70 LYS H . 52872 1 136 . 1 . 1 29 29 LYS C C 13 174.0155098 0 . 1 . . . . . 70 LYS C . 52872 1 137 . 1 . 1 29 29 LYS CA C 13 51.70666084 0 . 1 . . . . . 70 LYS CA . 52872 1 138 . 1 . 1 29 29 LYS CB C 13 32.44816318 0 . 1 . . . . . 70 LYS CB . 52872 1 139 . 1 . 1 29 29 LYS N N 15 117.1296727 0 . 1 . . . . . 70 LYS N . 52872 1 140 . 1 . 1 30 30 PRO CA C 13 60.69207369 0 . 1 . . . . . 71 PRO CA . 52872 1 141 . 1 . 1 30 30 PRO CB C 13 30.13546508 0 . 1 . . . . . 71 PRO CB . 52872 1 142 . 1 . 1 31 31 LEU H H 1 8.948340805 0 . 1 . . . . . 72 LEU H . 52872 1 143 . 1 . 1 31 31 LEU C C 13 171.8372758 0 . 1 . . . . . 72 LEU C . 52872 1 144 . 1 . 1 31 31 LEU CA C 13 51.05351226 0 . 1 . . . . . 72 LEU CA . 52872 1 145 . 1 . 1 31 31 LEU CB C 13 43.49936015 0 . 1 . . . . . 72 LEU CB . 52872 1 146 . 1 . 1 31 31 LEU N N 15 122.8344936 0 . 1 . . . . . 72 LEU N . 52872 1 147 . 1 . 1 32 32 MET H H 1 8.926910653 0 . 1 . . . . . 73 MET H . 52872 1 148 . 1 . 1 32 32 MET C C 13 169.7852566 0 . 1 . . . . . 73 MET C . 52872 1 149 . 1 . 1 32 32 MET CA C 13 53.1887966 0 . 1 . . . . . 73 MET CA . 52872 1 150 . 1 . 1 32 32 MET CB C 13 33.58538827 0 . 1 . . . . . 73 MET CB . 52872 1 151 . 1 . 1 32 32 MET N N 15 128.5571364 0 . 1 . . . . . 73 MET N . 52872 1 152 . 1 . 1 33 33 ILE H H 1 8.709552796 0 . 1 . . . . . 74 ILE H . 52872 1 153 . 1 . 1 33 33 ILE C C 13 172.2948312 0 . 1 . . . . . 74 ILE C . 52872 1 154 . 1 . 1 33 33 ILE CA C 13 58.00480407 0 . 1 . . . . . 74 ILE CA . 52872 1 155 . 1 . 1 33 33 ILE CB C 13 38.49787567 0 . 1 . . . . . 74 ILE CB . 52872 1 156 . 1 . 1 33 33 ILE N N 15 123.7319009 0 . 1 . . . . . 74 ILE N . 52872 1 157 . 1 . 1 34 34 ILE H H 1 8.523024093 0 . 1 . . . . . 75 ILE H . 52872 1 158 . 1 . 1 34 34 ILE C C 13 172.6642381 0 . 1 . . . . . 75 ILE C . 52872 1 159 . 1 . 1 34 34 ILE CA C 13 58.83713644 0 . 1 . . . . . 75 ILE CA . 52872 1 160 . 1 . 1 34 34 ILE CB C 13 38.0468856 0 . 1 . . . . . 75 ILE CB . 52872 1 161 . 1 . 1 34 34 ILE N N 15 126.6996817 0 . 1 . . . . . 75 ILE N . 52872 1 162 . 1 . 1 35 35 HIS H H 1 9.119265392 0 . 1 . . . . . 76 HIS H . 52872 1 163 . 1 . 1 35 35 HIS C C 13 171.8142419 0 . 1 . . . . . 76 HIS C . 52872 1 164 . 1 . 1 35 35 HIS CA C 13 54.85544168 0 . 1 . . . . . 76 HIS CA . 52872 1 165 . 1 . 1 35 35 HIS CB C 13 27.51223847 0 . 1 . . . . . 76 HIS CB . 52872 1 166 . 1 . 1 35 35 HIS N N 15 128.5204941 0 . 1 . . . . . 76 HIS N . 52872 1 167 . 1 . 1 36 36 HIS H H 1 8.778896875 0 . 1 . . . . . 77 HIS H . 52872 1 168 . 1 . 1 36 36 HIS C C 13 168.1901091 0 . 1 . . . . . 77 HIS C . 52872 1 169 . 1 . 1 36 36 HIS CA C 13 53.0324886 0 . 1 . . . . . 77 HIS CA . 52872 1 170 . 1 . 1 36 36 HIS CB C 13 33.04120234 0 . 1 . . . . . 77 HIS CB . 52872 1 171 . 1 . 1 36 36 HIS N N 15 120.3481758 0 . 1 . . . . . 77 HIS N . 52872 1 172 . 1 . 1 37 37 LEU H H 1 7.07220646 0 . 1 . . . . . 78 LEU H . 52872 1 173 . 1 . 1 37 37 LEU C C 13 175.1508667 0 . 1 . . . . . 78 LEU C . 52872 1 174 . 1 . 1 37 37 LEU CA C 13 52.24698984 0 . 1 . . . . . 78 LEU CA . 52872 1 175 . 1 . 1 37 37 LEU CB C 13 44.83452898 0 . 1 . . . . . 78 LEU CB . 52872 1 176 . 1 . 1 37 37 LEU N N 15 114.2832173 0 . 1 . . . . . 78 LEU N . 52872 1 177 . 1 . 1 38 38 ASP H H 1 8.750121054 0 . 1 . . . . . 79 ASP H . 52872 1 178 . 1 . 1 38 38 ASP C C 13 175.1899035 0 . 1 . . . . . 79 ASP C . 52872 1 179 . 1 . 1 38 38 ASP CA C 13 55.79681317 0 . 1 . . . . . 79 ASP CA . 52872 1 180 . 1 . 1 38 38 ASP CB C 13 39.05008525 0 . 1 . . . . . 79 ASP CB . 52872 1 181 . 1 . 1 38 38 ASP N N 15 123.5253639 0 . 1 . . . . . 79 ASP N . 52872 1 182 . 1 . 1 39 39 GLU H H 1 9.050216286 0 . 1 . . . . . 80 GLU H . 52872 1 183 . 1 . 1 39 39 GLU C C 13 172.3662731 0 . 1 . . . . . 80 GLU C . 52872 1 184 . 1 . 1 39 39 GLU CA C 13 54.98639075 0 . 1 . . . . . 80 GLU CA . 52872 1 185 . 1 . 1 39 39 GLU CB C 13 26.92575049 0 . 1 . . . . . 80 GLU CB . 52872 1 186 . 1 . 1 39 39 GLU N N 15 115.3502612 0 . 1 . . . . . 80 GLU N . 52872 1 187 . 1 . 1 40 40 CYS H H 1 7.121596247 0 . 1 . . . . . 81 CYS H . 52872 1 188 . 1 . 1 40 40 CYS C C 13 172.7471465 0 . 1 . . . . . 81 CYS C . 52872 1 189 . 1 . 1 40 40 CYS CA C 13 54.98847404 0 . 1 . . . . . 81 CYS CA . 52872 1 190 . 1 . 1 40 40 CYS CB C 13 28.70074302 0 . 1 . . . . . 81 CYS CB . 52872 1 191 . 1 . 1 40 40 CYS N N 15 125.7107677 0 . 1 . . . . . 81 CYS N . 52872 1 192 . 1 . 1 41 41 PRO CA C 13 62.70712199 0 . 1 . . . . . 82 PRO CA . 52872 1 193 . 1 . 1 41 41 PRO CB C 13 30.30130156 0 . 1 . . . . . 82 PRO CB . 52872 1 194 . 1 . 1 42 42 HIS H H 1 8.844590122 0 . 1 . . . . . 83 HIS H . 52872 1 195 . 1 . 1 42 42 HIS C C 13 176.6539534 0 . 1 . . . . . 83 HIS C . 52872 1 196 . 1 . 1 42 42 HIS CA C 13 57.37649882 0 . 1 . . . . . 83 HIS CA . 52872 1 197 . 1 . 1 42 42 HIS CB C 13 27.85905801 0 . 1 . . . . . 83 HIS CB . 52872 1 198 . 1 . 1 42 42 HIS N N 15 125.219633 0 . 1 . . . . . 83 HIS N . 52872 1 199 . 1 . 1 43 43 SER CA C 13 62.22101964 0 . 1 . . . . . 84 SER CA . 52872 1 200 . 1 . 1 43 43 SER CB C 13 63.57105728 0 . 1 . . . . . 84 SER CB . 52872 1 201 . 1 . 1 44 44 GLN H H 1 8.165481588 0 . 1 . . . . . 85 GLN H . 52872 1 202 . 1 . 1 44 44 GLN C C 13 175.5058851 0 . 1 . . . . . 85 GLN C . 52872 1 203 . 1 . 1 44 44 GLN CA C 13 56.62449996 0 . 1 . . . . . 85 GLN CA . 52872 1 204 . 1 . 1 44 44 GLN CB C 13 25.69636521 0 . 1 . . . . . 85 GLN CB . 52872 1 205 . 1 . 1 44 44 GLN N N 15 118.0639095 0 . 1 . . . . . 85 GLN N . 52872 1 206 . 1 . 1 45 45 ALA H H 1 7.741878092 0 . 1 . . . . . 86 ALA H . 52872 1 207 . 1 . 1 45 45 ALA C C 13 177.7760282 0 . 1 . . . . . 86 ALA C . 52872 1 208 . 1 . 1 45 45 ALA CA C 13 53.11083069 0 . 1 . . . . . 86 ALA CA . 52872 1 209 . 1 . 1 45 45 ALA CB C 13 16.80023551 0 . 1 . . . . . 86 ALA CB . 52872 1 210 . 1 . 1 45 45 ALA N N 15 121.5453966 0 . 1 . . . . . 86 ALA N . 52872 1 211 . 1 . 1 46 46 LEU H H 1 7.873411088 0 . 1 . . . . . 87 LEU H . 52872 1 212 . 1 . 1 46 46 LEU C C 13 173.7641627 0 . 1 . . . . . 87 LEU C . 52872 1 213 . 1 . 1 46 46 LEU CA C 13 55.50354919 0 . 1 . . . . . 87 LEU CA . 52872 1 214 . 1 . 1 46 46 LEU CB C 13 40.29048083 0 . 1 . . . . . 87 LEU CB . 52872 1 215 . 1 . 1 46 46 LEU N N 15 118.3143428 0 . 1 . . . . . 87 LEU N . 52872 1 216 . 1 . 1 47 47 LYS H H 1 7.895493879 0 . 1 . . . . . 88 LYS H . 52872 1 217 . 1 . 1 47 47 LYS C C 13 173.8637253 0 . 1 . . . . . 88 LYS C . 52872 1 218 . 1 . 1 47 47 LYS CA C 13 57.32413596 0 . 1 . . . . . 88 LYS CA . 52872 1 219 . 1 . 1 47 47 LYS CB C 13 29.55374391 0 . 1 . . . . . 88 LYS CB . 52872 1 220 . 1 . 1 47 47 LYS N N 15 120.2759122 0 . 1 . . . . . 88 LYS N . 52872 1 221 . 1 . 1 48 48 LYS H H 1 6.876453876 0 . 1 . . . . . 89 LYS H . 52872 1 222 . 1 . 1 48 48 LYS C C 13 175.9051742 0 . 1 . . . . . 89 LYS C . 52872 1 223 . 1 . 1 48 48 LYS CA C 13 57.50831644 0 . 1 . . . . . 89 LYS CA . 52872 1 224 . 1 . 1 48 48 LYS CB C 13 31.02361201 0 . 1 . . . . . 89 LYS CB . 52872 1 225 . 1 . 1 48 48 LYS N N 15 115.2443485 0 . 1 . . . . . 89 LYS N . 52872 1 226 . 1 . 1 49 49 VAL H H 1 6.699922295 0 . 1 . . . . . 90 VAL H . 52872 1 227 . 1 . 1 49 49 VAL C C 13 175.3336822 0 . 1 . . . . . 90 VAL C . 52872 1 228 . 1 . 1 49 49 VAL CA C 13 62.74070741 0 . 1 . . . . . 90 VAL CA . 52872 1 229 . 1 . 1 49 49 VAL CB C 13 29.92150282 0 . 1 . . . . . 90 VAL CB . 52872 1 230 . 1 . 1 49 49 VAL N N 15 110.9317603 0 . 1 . . . . . 90 VAL N . 52872 1 231 . 1 . 1 50 50 PHE H H 1 8.686588474 0 . 1 . . . . . 91 PHE H . 52872 1 232 . 1 . 1 50 50 PHE C C 13 174.7754968 0 . 1 . . . . . 91 PHE C . 52872 1 233 . 1 . 1 50 50 PHE CA C 13 60.26418643 0 . 1 . . . . . 91 PHE CA . 52872 1 234 . 1 . 1 50 50 PHE CB C 13 40.24950383 0 . 1 . . . . . 91 PHE CB . 52872 1 235 . 1 . 1 50 50 PHE N N 15 123.7275557 0 . 1 . . . . . 91 PHE N . 52872 1 236 . 1 . 1 51 51 ALA H H 1 8.653639662 0 . 1 . . . . . 92 ALA H . 52872 1 237 . 1 . 1 51 51 ALA C C 13 176.7071193 0 . 1 . . . . . 92 ALA C . 52872 1 238 . 1 . 1 51 51 ALA CA C 13 52.59198907 0 . 1 . . . . . 92 ALA CA . 52872 1 239 . 1 . 1 51 51 ALA CB C 13 16.69697932 0 . 1 . . . . . 92 ALA CB . 52872 1 240 . 1 . 1 51 51 ALA N N 15 117.9402039 0 . 1 . . . . . 92 ALA N . 52872 1 241 . 1 . 1 52 52 GLU H H 1 7.047645265 0 . 1 . . . . . 93 GLU H . 52872 1 242 . 1 . 1 52 52 GLU C C 13 172.9578941 0 . 1 . . . . . 93 GLU C . 52872 1 243 . 1 . 1 52 52 GLU CA C 13 54.15380032 0 . 1 . . . . . 93 GLU CA . 52872 1 244 . 1 . 1 52 52 GLU CB C 13 28.83236119 0 . 1 . . . . . 93 GLU CB . 52872 1 245 . 1 . 1 52 52 GLU N N 15 112.05899 0 . 1 . . . . . 93 GLU N . 52872 1 246 . 1 . 1 53 53 ASN H H 1 7.250609818 0 . 1 . . . . . 94 ASN H . 52872 1 247 . 1 . 1 53 53 ASN C C 13 171.466211 0 . 1 . . . . . 94 ASN C . 52872 1 248 . 1 . 1 53 53 ASN CA C 13 52.43503733 0 . 1 . . . . . 94 ASN CA . 52872 1 249 . 1 . 1 53 53 ASN CB C 13 37.00566591 0 . 1 . . . . . 94 ASN CB . 52872 1 250 . 1 . 1 53 53 ASN N N 15 120.256765 0 . 1 . . . . . 94 ASN N . 52872 1 251 . 1 . 1 54 54 LYS H H 1 8.675424607 0 . 1 . . . . . 95 LYS H . 52872 1 252 . 1 . 1 54 54 LYS C C 13 176.2729137 0 . 1 . . . . . 95 LYS C . 52872 1 253 . 1 . 1 54 54 LYS CA C 13 57.67921777 0 . 1 . . . . . 95 LYS CA . 52872 1 254 . 1 . 1 54 54 LYS CB C 13 30.5034378 0 . 1 . . . . . 95 LYS CB . 52872 1 255 . 1 . 1 54 54 LYS N N 15 127.4078553 0 . 1 . . . . . 95 LYS N . 52872 1 256 . 1 . 1 55 55 GLU H H 1 7.985395834 0 . 1 . . . . . 96 GLU H . 52872 1 257 . 1 . 1 55 55 GLU C C 13 176.9031699 0 . 1 . . . . . 96 GLU C . 52872 1 258 . 1 . 1 55 55 GLU CA C 13 58.39063594 0 . 1 . . . . . 96 GLU CA . 52872 1 259 . 1 . 1 55 55 GLU CB C 13 27.59361451 0 . 1 . . . . . 96 GLU CB . 52872 1 260 . 1 . 1 55 55 GLU N N 15 119.2494464 0 . 1 . . . . . 96 GLU N . 52872 1 261 . 1 . 1 56 56 ILE H H 1 8.488082365 0 . 1 . . . . . 97 ILE H . 52872 1 262 . 1 . 1 56 56 ILE C C 13 174.459759 0 . 1 . . . . . 97 ILE C . 52872 1 263 . 1 . 1 56 56 ILE CA C 13 64.17405324 0 . 1 . . . . . 97 ILE CA . 52872 1 264 . 1 . 1 56 56 ILE CB C 13 36.00695065 0 . 1 . . . . . 97 ILE CB . 52872 1 265 . 1 . 1 56 56 ILE N N 15 122.5099761 0 . 1 . . . . . 97 ILE N . 52872 1 266 . 1 . 1 57 57 GLN H H 1 8.046487802 0 . 1 . . . . . 98 GLN H . 52872 1 267 . 1 . 1 57 57 GLN C C 13 175.3843865 0 . 1 . . . . . 98 GLN C . 52872 1 268 . 1 . 1 57 57 GLN CA C 13 56.95446406 0 . 1 . . . . . 98 GLN CA . 52872 1 269 . 1 . 1 57 57 GLN CB C 13 27.26375743 0 . 1 . . . . . 98 GLN CB . 52872 1 270 . 1 . 1 57 57 GLN N N 15 115.45506 0 . 1 . . . . . 98 GLN N . 52872 1 271 . 1 . 1 58 58 LYS H H 1 7.561954675 0 . 1 . . . . . 99 LYS H . 52872 1 272 . 1 . 1 58 58 LYS C C 13 177.0642635 0 . 1 . . . . . 99 LYS C . 52872 1 273 . 1 . 1 58 58 LYS CA C 13 56.25391994 0 . 1 . . . . . 99 LYS CA . 52872 1 274 . 1 . 1 58 58 LYS CB C 13 30.4201044 0 . 1 . . . . . 99 LYS CB . 52872 1 275 . 1 . 1 58 58 LYS N N 15 116.4375025 0 . 1 . . . . . 99 LYS N . 52872 1 276 . 1 . 1 59 59 LEU H H 1 7.91048395 0 . 1 . . . . . 100 LEU H . 52872 1 277 . 1 . 1 59 59 LEU C C 13 175.787025 0 . 1 . . . . . 100 LEU C . 52872 1 278 . 1 . 1 59 59 LEU CA C 13 55.3666663 0 . 1 . . . . . 100 LEU CA . 52872 1 279 . 1 . 1 59 59 LEU CB C 13 40.08339093 0 . 1 . . . . . 100 LEU CB . 52872 1 280 . 1 . 1 59 59 LEU N N 15 122.5075272 0 . 1 . . . . . 100 LEU N . 52872 1 281 . 1 . 1 60 60 ALA H H 1 8.495450813 0 . 1 . . . . . 101 ALA H . 52872 1 282 . 1 . 1 60 60 ALA C C 13 174.9294525 0 . 1 . . . . . 101 ALA C . 52872 1 283 . 1 . 1 60 60 ALA CA C 13 53.14904167 0 . 1 . . . . . 101 ALA CA . 52872 1 284 . 1 . 1 60 60 ALA CB C 13 16.07226156 0 . 1 . . . . . 101 ALA CB . 52872 1 285 . 1 . 1 60 60 ALA N N 15 119.3048517 0 . 1 . . . . . 101 ALA N . 52872 1 286 . 1 . 1 61 61 GLU H H 1 7.071172903 0 . 1 . . . . . 102 GLU H . 52872 1 287 . 1 . 1 61 61 GLU C C 13 175.5425998 0 . 1 . . . . . 102 GLU C . 52872 1 288 . 1 . 1 61 61 GLU CA C 13 56.78117502 0 . 1 . . . . . 102 GLU CA . 52872 1 289 . 1 . 1 61 61 GLU CB C 13 28.24894042 0 . 1 . . . . . 102 GLU CB . 52872 1 290 . 1 . 1 61 61 GLU N N 15 113.1186242 0 . 1 . . . . . 102 GLU N . 52872 1 291 . 1 . 1 62 62 GLN H H 1 8.159572507 0 . 1 . . . . . 103 GLN H . 52872 1 292 . 1 . 1 62 62 GLN C C 13 170.5213656 0 . 1 . . . . . 103 GLN C . 52872 1 293 . 1 . 1 62 62 GLN CA C 13 54.49690322 0 . 1 . . . . . 103 GLN CA . 52872 1 294 . 1 . 1 62 62 GLN CB C 13 27.09175242 0 . 1 . . . . . 103 GLN CB . 52872 1 295 . 1 . 1 62 62 GLN N N 15 116.0295883 0 . 1 . . . . . 103 GLN N . 52872 1 296 . 1 . 1 63 63 PHE H H 1 7.572655616 0 . 1 . . . . . 104 PHE H . 52872 1 297 . 1 . 1 63 63 PHE C C 13 174.679004 0 . 1 . . . . . 104 PHE C . 52872 1 298 . 1 . 1 63 63 PHE CA C 13 55.50001653 0 . 1 . . . . . 104 PHE CA . 52872 1 299 . 1 . 1 63 63 PHE CB C 13 39.32511068 0 . 1 . . . . . 104 PHE CB . 52872 1 300 . 1 . 1 63 63 PHE N N 15 116.4235922 0 . 1 . . . . . 104 PHE N . 52872 1 301 . 1 . 1 64 64 VAL H H 1 8.940194881 0 . 1 . . . . . 105 VAL H . 52872 1 302 . 1 . 1 64 64 VAL C C 13 171.5424911 0 . 1 . . . . . 105 VAL C . 52872 1 303 . 1 . 1 64 64 VAL CA C 13 61.75772392 0 . 1 . . . . . 105 VAL CA . 52872 1 304 . 1 . 1 64 64 VAL CB C 13 29.97713357 0 . 1 . . . . . 105 VAL CB . 52872 1 305 . 1 . 1 64 64 VAL N N 15 120.4985984 0 . 1 . . . . . 105 VAL N . 52872 1 306 . 1 . 1 65 65 LEU H H 1 8.355669163 0 . 1 . . . . . 106 LEU H . 52872 1 307 . 1 . 1 65 65 LEU C C 13 173.1175455 0 . 1 . . . . . 106 LEU C . 52872 1 308 . 1 . 1 65 65 LEU CA C 13 52.45449995 0 . 1 . . . . . 106 LEU CA . 52872 1 309 . 1 . 1 65 65 LEU CB C 13 42.47361946 0 . 1 . . . . . 106 LEU CB . 52872 1 310 . 1 . 1 65 65 LEU N N 15 128.5027446 0 . 1 . . . . . 106 LEU N . 52872 1 311 . 1 . 1 66 66 LEU H H 1 8.325250996 0 . 1 . . . . . 107 LEU H . 52872 1 312 . 1 . 1 66 66 LEU C C 13 171.2230105 0 . 1 . . . . . 107 LEU C . 52872 1 313 . 1 . 1 66 66 LEU CA C 13 52.08546671 0 . 1 . . . . . 107 LEU CA . 52872 1 314 . 1 . 1 66 66 LEU CB C 13 45.46228977 0 . 1 . . . . . 107 LEU CB . 52872 1 315 . 1 . 1 66 66 LEU N N 15 124.1157693 0 . 1 . . . . . 107 LEU N . 52872 1 316 . 1 . 1 67 67 ASN H H 1 9.672717777 0 . 1 . . . . . 108 ASN H . 52872 1 317 . 1 . 1 67 67 ASN C C 13 168.7471318 0 . 1 . . . . . 108 ASN C . 52872 1 318 . 1 . 1 67 67 ASN CA C 13 50.08798803 0 . 1 . . . . . 108 ASN CA . 52872 1 319 . 1 . 1 67 67 ASN CB C 13 39.90700528 0 . 1 . . . . . 108 ASN CB . 52872 1 320 . 1 . 1 67 67 ASN N N 15 125.3041165 0 . 1 . . . . . 108 ASN N . 52872 1 321 . 1 . 1 68 68 LEU H H 1 8.547146079 0 . 1 . . . . . 109 LEU H . 52872 1 322 . 1 . 1 68 68 LEU C C 13 173.1030000 0 . 1 . . . . . 109 LEU C . 52872 1 323 . 1 . 1 68 68 LEU CA C 13 51.40081888 0 . 1 . . . . . 109 LEU CA . 52872 1 324 . 1 . 1 68 68 LEU CB C 13 45.307061 0 . 1 . . . . . 109 LEU CB . 52872 1 325 . 1 . 1 68 68 LEU N N 15 121.6498779 0 . 1 . . . . . 109 LEU N . 52872 1 326 . 1 . 1 69 69 VAL H H 1 7.647806546 0 . 1 . . . . . 110 VAL H . 52872 1 327 . 1 . 1 69 69 VAL C C 13 171.6388101 0 . 1 . . . . . 110 VAL C . 52872 1 328 . 1 . 1 69 69 VAL CA C 13 57.41012668 0 . 1 . . . . . 110 VAL CA . 52872 1 329 . 1 . 1 69 69 VAL CB C 13 28.6277688 0 . 1 . . . . . 110 VAL CB . 52872 1 330 . 1 . 1 69 69 VAL N N 15 111.2051028 0 . 1 . . . . . 110 VAL N . 52872 1 331 . 1 . 1 70 70 TYR H H 1 6.812623771 0 . 1 . . . . . 111 TYR H . 52872 1 332 . 1 . 1 70 70 TYR C C 13 171.1823587 0 . 1 . . . . . 111 TYR C . 52872 1 333 . 1 . 1 70 70 TYR CA C 13 53.51675699 0 . 1 . . . . . 111 TYR CA . 52872 1 334 . 1 . 1 70 70 TYR CB C 13 38.4736176 0 . 1 . . . . . 111 TYR CB . 52872 1 335 . 1 . 1 70 70 TYR N N 15 117.3453861 0 . 1 . . . . . 111 TYR N . 52872 1 336 . 1 . 1 71 71 GLU H H 1 8.224208504 0 . 1 . . . . . 112 GLU H . 52872 1 337 . 1 . 1 71 71 GLU C C 13 175.5145556 0 . 1 . . . . . 112 GLU C . 52872 1 338 . 1 . 1 71 71 GLU CA C 13 54.06951891 0 . 1 . . . . . 112 GLU CA . 52872 1 339 . 1 . 1 71 71 GLU CB C 13 28.8264415 0 . 1 . . . . . 112 GLU CB . 52872 1 340 . 1 . 1 71 71 GLU N N 15 118.1115459 0 . 1 . . . . . 112 GLU N . 52872 1 341 . 1 . 1 72 72 THR H H 1 8.648881311 0 . 1 . . . . . 113 THR H . 52872 1 342 . 1 . 1 72 72 THR C C 13 172.5563718 0 . 1 . . . . . 113 THR C . 52872 1 343 . 1 . 1 72 72 THR CA C 13 60.48044229 0 . 1 . . . . . 113 THR CA . 52872 1 344 . 1 . 1 72 72 THR CB C 13 69.39648704 0 . 1 . . . . . 113 THR CB . 52872 1 345 . 1 . 1 72 72 THR N N 15 113.1583583 0 . 1 . . . . . 113 THR N . 52872 1 346 . 1 . 1 73 73 THR H H 1 8.161723145 0 . 1 . . . . . 114 THR H . 52872 1 347 . 1 . 1 73 73 THR C C 13 171.5023821 0 . 1 . . . . . 114 THR C . 52872 1 348 . 1 . 1 73 73 THR CA C 13 59.64350324 0 . 1 . . . . . 114 THR CA . 52872 1 349 . 1 . 1 73 73 THR CB C 13 66.80721682 0 . 1 . . . . . 114 THR CB . 52872 1 350 . 1 . 1 73 73 THR N N 15 107.7487287 0 . 1 . . . . . 114 THR N . 52872 1 351 . 1 . 1 74 74 ASP H H 1 7.736796362 0 . 1 . . . . . 115 ASP H . 52872 1 352 . 1 . 1 74 74 ASP C C 13 175.2940603 0 . 1 . . . . . 115 ASP C . 52872 1 353 . 1 . 1 74 74 ASP CA C 13 51.68652587 0 . 1 . . . . . 115 ASP CA . 52872 1 354 . 1 . 1 74 74 ASP CB C 13 39.29668903 0 . 1 . . . . . 115 ASP CB . 52872 1 355 . 1 . 1 74 74 ASP N N 15 120.8882368 0 . 1 . . . . . 115 ASP N . 52872 1 356 . 1 . 1 75 75 LYS H H 1 8.849167579 0 . 1 . . . . . 116 LYS H . 52872 1 357 . 1 . 1 75 75 LYS C C 13 176.3191943 0 . 1 . . . . . 116 LYS C . 52872 1 358 . 1 . 1 75 75 LYS CA C 13 56.43452745 0 . 1 . . . . . 116 LYS CA . 52872 1 359 . 1 . 1 75 75 LYS CB C 13 29.59863862 0 . 1 . . . . . 116 LYS CB . 52872 1 360 . 1 . 1 75 75 LYS N N 15 129.0445479 0 . 1 . . . . . 116 LYS N . 52872 1 361 . 1 . 1 76 76 HIS H H 1 8.636350438 0 . 1 . . . . . 117 HIS H . 52872 1 362 . 1 . 1 76 76 HIS C C 13 173.1120932 0 . 1 . . . . . 117 HIS C . 52872 1 363 . 1 . 1 76 76 HIS CA C 13 56.71229466 0 . 1 . . . . . 117 HIS CA . 52872 1 364 . 1 . 1 76 76 HIS CB C 13 26.36337227 0 . 1 . . . . . 117 HIS CB . 52872 1 365 . 1 . 1 76 76 HIS N N 15 117.2725064 0 . 1 . . . . . 117 HIS N . 52872 1 366 . 1 . 1 77 77 LEU H H 1 7.384089928 0 . 1 . . . . . 118 LEU H . 52872 1 367 . 1 . 1 77 77 LEU C C 13 173.3205848 0 . 1 . . . . . 118 LEU C . 52872 1 368 . 1 . 1 77 77 LEU CA C 13 52.29592757 0 . 1 . . . . . 118 LEU CA . 52872 1 369 . 1 . 1 77 77 LEU CB C 13 40.25512415 0 . 1 . . . . . 118 LEU CB . 52872 1 370 . 1 . 1 77 77 LEU N N 15 113.7873268 0 . 1 . . . . . 118 LEU N . 52872 1 371 . 1 . 1 78 78 SER H H 1 7.264635939 0 . 1 . . . . . 119 SER H . 52872 1 372 . 1 . 1 78 78 SER C C 13 171.1411635 0 . 1 . . . . . 119 SER C . 52872 1 373 . 1 . 1 78 78 SER CA C 13 53.95082594 0 . 1 . . . . . 119 SER CA . 52872 1 374 . 1 . 1 78 78 SER CB C 13 60.71548642 0 . 1 . . . . . 119 SER CB . 52872 1 375 . 1 . 1 78 78 SER N N 15 111.8102018 0 . 1 . . . . . 119 SER N . 52872 1 376 . 1 . 1 79 79 PRO CA C 13 63.64779559 0 . 1 . . . . . 120 PRO CA . 52872 1 377 . 1 . 1 79 79 PRO CB C 13 30.33179301 0 . 1 . . . . . 120 PRO CB . 52872 1 378 . 1 . 1 80 80 ASP H H 1 8.891056709 0 . 1 . . . . . 121 ASP H . 52872 1 379 . 1 . 1 80 80 ASP C C 13 172.0352551 0 . 1 . . . . . 121 ASP C . 52872 1 380 . 1 . 1 80 80 ASP CA C 13 50.26157785 0 . 1 . . . . . 121 ASP CA . 52872 1 381 . 1 . 1 80 80 ASP CB C 13 38.64387666 0 . 1 . . . . . 121 ASP CB . 52872 1 382 . 1 . 1 80 80 ASP N N 15 117.4112241 0 . 1 . . . . . 121 ASP N . 52872 1 383 . 1 . 1 81 81 GLY H H 1 6.973677309 0 . 1 . . . . . 122 GLY H . 52872 1 384 . 1 . 1 81 81 GLY C C 13 170.6556476 0 . 1 . . . . . 122 GLY C . 52872 1 385 . 1 . 1 81 81 GLY CA C 13 42.15267736 0 . 1 . . . . . 122 GLY CA . 52872 1 386 . 1 . 1 81 81 GLY N N 15 106.6709469 0 . 1 . . . . . 122 GLY N . 52872 1 387 . 1 . 1 82 82 GLN H H 1 8.21107767 0 . 1 . . . . . 123 GLN H . 52872 1 388 . 1 . 1 82 82 GLN C C 13 171.461594 0 . 1 . . . . . 123 GLN C . 52872 1 389 . 1 . 1 82 82 GLN CA C 13 53.13734132 0 . 1 . . . . . 123 GLN CA . 52872 1 390 . 1 . 1 82 82 GLN CB C 13 25.74510292 0 . 1 . . . . . 123 GLN CB . 52872 1 391 . 1 . 1 82 82 GLN N N 15 118.0873972 0 . 1 . . . . . 123 GLN N . 52872 1 392 . 1 . 1 83 83 TYR H H 1 5.978959917 0 . 1 . . . . . 124 TYR H . 52872 1 393 . 1 . 1 83 83 TYR C C 13 170.7060000 0 . 1 . . . . . 124 TYR C . 52872 1 394 . 1 . 1 83 83 TYR CA C 13 52.94489213 0 . 1 . . . . . 124 TYR CA . 52872 1 395 . 1 . 1 83 83 TYR CB C 13 37.2182385 0 . 1 . . . . . 124 TYR CB . 52872 1 396 . 1 . 1 83 83 TYR N N 15 117.2656717 0 . 1 . . . . . 124 TYR N . 52872 1 397 . 1 . 1 84 84 VAL H H 1 8.298829488 0 . 1 . . . . . 125 VAL H . 52872 1 398 . 1 . 1 84 84 VAL C C 13 170.5031191 0 . 1 . . . . . 125 VAL C . 52872 1 399 . 1 . 1 84 84 VAL CA C 13 56.40006619 0 . 1 . . . . . 125 VAL CA . 52872 1 400 . 1 . 1 84 84 VAL CB C 13 33.6732199 0 . 1 . . . . . 125 VAL CB . 52872 1 401 . 1 . 1 84 84 VAL N N 15 109.247884 0 . 1 . . . . . 125 VAL N . 52872 1 402 . 1 . 1 85 85 PRO CA C 13 60.52261277 0 . 1 . . . . . 126 PRO CA . 52872 1 403 . 1 . 1 85 85 PRO CB C 13 32.35843167 0 . 1 . . . . . 126 PRO CB . 52872 1 404 . 1 . 1 86 86 ARG H H 1 8.641742592 0 . 1 . . . . . 127 ARG H . 52872 1 405 . 1 . 1 86 86 ARG C C 13 172.4766274 0 . 1 . . . . . 127 ARG C . 52872 1 406 . 1 . 1 86 86 ARG CA C 13 54.07230886 0 . 1 . . . . . 127 ARG CA . 52872 1 407 . 1 . 1 86 86 ARG CB C 13 33.33288137 0 . 1 . . . . . 127 ARG CB . 52872 1 408 . 1 . 1 86 86 ARG N N 15 120.9703457 0 . 1 . . . . . 127 ARG N . 52872 1 409 . 1 . 1 87 87 ILE H H 1 9.0454624 0 . 1 . . . . . 128 ILE H . 52872 1 410 . 1 . 1 87 87 ILE C C 13 170.7643424 0 . 1 . . . . . 128 ILE C . 52872 1 411 . 1 . 1 87 87 ILE CA C 13 59.36379144 0 . 1 . . . . . 128 ILE CA . 52872 1 412 . 1 . 1 87 87 ILE CB C 13 37.44661376 0 . 1 . . . . . 128 ILE CB . 52872 1 413 . 1 . 1 87 87 ILE N N 15 127.4241539 0 . 1 . . . . . 128 ILE N . 52872 1 414 . 1 . 1 88 88 MET H H 1 8.454195562 0 . 1 . . . . . 129 MET H . 52872 1 415 . 1 . 1 88 88 MET C C 13 171.306993 0 . 1 . . . . . 129 MET C . 52872 1 416 . 1 . 1 88 88 MET CA C 13 49.86931535 0 . 1 . . . . . 129 MET CA . 52872 1 417 . 1 . 1 88 88 MET CB C 13 33.10272045 0 . 1 . . . . . 129 MET CB . 52872 1 418 . 1 . 1 88 88 MET N N 15 122.465009 0 . 1 . . . . . 129 MET N . 52872 1 419 . 1 . 1 89 89 PHE H H 1 8.570604932 0 . 1 . . . . . 130 PHE H . 52872 1 420 . 1 . 1 89 89 PHE C C 13 172.1233709 0 . 1 . . . . . 130 PHE C . 52872 1 421 . 1 . 1 89 89 PHE CA C 13 54.83008535 0 . 1 . . . . . 130 PHE CA . 52872 1 422 . 1 . 1 89 89 PHE CB C 13 40.20089072 0 . 1 . . . . . 130 PHE CB . 52872 1 423 . 1 . 1 89 89 PHE N N 15 118.0230376 0 . 1 . . . . . 130 PHE N . 52872 1 424 . 1 . 1 90 90 VAL H H 1 9.846548442 0 . 1 . . . . . 131 VAL H . 52872 1 425 . 1 . 1 90 90 VAL C C 13 171.5906962 0 . 1 . . . . . 131 VAL C . 52872 1 426 . 1 . 1 90 90 VAL CA C 13 59.69815891 0 . 1 . . . . . 131 VAL CA . 52872 1 427 . 1 . 1 90 90 VAL CB C 13 32.89338281 0 . 1 . . . . . 131 VAL CB . 52872 1 428 . 1 . 1 90 90 VAL N N 15 122.7158918 0 . 1 . . . . . 131 VAL N . 52872 1 429 . 1 . 1 91 91 ASP H H 1 8.401163683 0 . 1 . . . . . 132 ASP H . 52872 1 430 . 1 . 1 91 91 ASP C C 13 172.280997 0 . 1 . . . . . 132 ASP C . 52872 1 431 . 1 . 1 91 91 ASP CA C 13 51.51637578 0 . 1 . . . . . 132 ASP CA . 52872 1 432 . 1 . 1 91 91 ASP CB C 13 43.79561311 0 . 1 . . . . . 132 ASP CB . 52872 1 433 . 1 . 1 91 91 ASP N N 15 128.0090095 0 . 1 . . . . . 132 ASP N . 52872 1 434 . 1 . 1 92 92 PRO CA C 13 63.4824013 0 . 1 . . . . . 133 PRO CA . 52872 1 435 . 1 . 1 92 92 PRO CB C 13 30.29053672 0 . 1 . . . . . 133 PRO CB . 52872 1 436 . 1 . 1 93 93 SER H H 1 8.167368998 0 . 1 . . . . . 134 SER H . 52872 1 437 . 1 . 1 93 93 SER C C 13 172.7862025 0 . 1 . . . . . 134 SER C . 52872 1 438 . 1 . 1 93 93 SER CA C 13 58.74271085 0 . 1 . . . . . 134 SER CA . 52872 1 439 . 1 . 1 93 93 SER CB C 13 62.73860109 0 . 1 . . . . . 134 SER CB . 52872 1 440 . 1 . 1 93 93 SER N N 15 111.0405396 0 . 1 . . . . . 134 SER N . 52872 1 441 . 1 . 1 94 94 LEU H H 1 9.197959093 0 . 1 . . . . . 135 LEU H . 52872 1 442 . 1 . 1 94 94 LEU C C 13 173.2795849 0 . 1 . . . . . 135 LEU C . 52872 1 443 . 1 . 1 94 94 LEU CA C 13 54.94709813 0 . 1 . . . . . 135 LEU CA . 52872 1 444 . 1 . 1 94 94 LEU CB C 13 35.21794876 0 . 1 . . . . . 135 LEU CB . 52872 1 445 . 1 . 1 94 94 LEU N N 15 118.010052 0 . 1 . . . . . 135 LEU N . 52872 1 446 . 1 . 1 95 95 THR H H 1 7.037773918 0 . 1 . . . . . 136 THR H . 52872 1 447 . 1 . 1 95 95 THR C C 13 171.0871526 0 . 1 . . . . . 136 THR C . 52872 1 448 . 1 . 1 95 95 THR CA C 13 60.66618398 0 . 1 . . . . . 136 THR CA . 52872 1 449 . 1 . 1 95 95 THR CB C 13 68.61644307 0 . 1 . . . . . 136 THR CB . 52872 1 450 . 1 . 1 95 95 THR N N 15 116.1080296 0 . 1 . . . . . 136 THR N . 52872 1 451 . 1 . 1 96 96 VAL H H 1 9.046353177 0 . 1 . . . . . 137 VAL H . 52872 1 452 . 1 . 1 96 96 VAL C C 13 174.3964502 0 . 1 . . . . . 137 VAL C . 52872 1 453 . 1 . 1 96 96 VAL CA C 13 62.5416591 0 . 1 . . . . . 137 VAL CA . 52872 1 454 . 1 . 1 96 96 VAL CB C 13 30.1208559 0 . 1 . . . . . 137 VAL CB . 52872 1 455 . 1 . 1 96 96 VAL N N 15 129.0353675 0 . 1 . . . . . 137 VAL N . 52872 1 456 . 1 . 1 97 97 ARG H H 1 9.355638311 0 . 1 . . . . . 138 ARG H . 52872 1 457 . 1 . 1 97 97 ARG C C 13 174.6290603 0 . 1 . . . . . 138 ARG C . 52872 1 458 . 1 . 1 97 97 ARG CA C 13 49.33254537 0 . 1 . . . . . 138 ARG CA . 52872 1 459 . 1 . 1 97 97 ARG CB C 13 30.205 0 . 1 . . . . . 138 ARG CB . 52872 1 460 . 1 . 1 97 97 ARG N N 15 128.2941111 0 . 1 . . . . . 138 ARG N . 52872 1 461 . 1 . 1 98 98 ALA H H 1 8.321250914 0 . 1 . . . . . 139 ALA H . 52872 1 462 . 1 . 1 98 98 ALA C C 13 174.6446653 0 . 1 . . . . . 139 ALA C . 52872 1 463 . 1 . 1 98 98 ALA CA C 13 51.82410366 0 . 1 . . . . . 139 ALA CA . 52872 1 464 . 1 . 1 98 98 ALA CB C 13 16.38926381 0 . 1 . . . . . 139 ALA CB . 52872 1 465 . 1 . 1 98 98 ALA N N 15 130.4788533 0 . 1 . . . . . 139 ALA N . 52872 1 466 . 1 . 1 99 99 ASP H H 1 9.641011162 0 . 1 . . . . . 140 ASP H . 52872 1 467 . 1 . 1 99 99 ASP C C 13 172.4862491 0 . 1 . . . . . 140 ASP C . 52872 1 468 . 1 . 1 99 99 ASP CA C 13 52.48060992 0 . 1 . . . . . 140 ASP CA . 52872 1 469 . 1 . 1 99 99 ASP CB C 13 37.49831109 0 . 1 . . . . . 140 ASP CB . 52872 1 470 . 1 . 1 99 99 ASP N N 15 113.3081344 0 . 1 . . . . . 140 ASP N . 52872 1 471 . 1 . 1 100 100 ILE H H 1 7.533378306 0 . 1 . . . . . 141 ILE H . 52872 1 472 . 1 . 1 100 100 ILE C C 13 172.0815331 0 . 1 . . . . . 141 ILE C . 52872 1 473 . 1 . 1 100 100 ILE CA C 13 60.86816924 0 . 1 . . . . . 141 ILE CA . 52872 1 474 . 1 . 1 100 100 ILE CB C 13 34.49840793 0 . 1 . . . . . 141 ILE CB . 52872 1 475 . 1 . 1 100 100 ILE N N 15 122.7132922 0 . 1 . . . . . 141 ILE N . 52872 1 476 . 1 . 1 101 101 THR H H 1 7.813306374 0 . 1 . . . . . 142 THR H . 52872 1 477 . 1 . 1 101 101 THR C C 13 173.1954063 0 . 1 . . . . . 142 THR C . 52872 1 478 . 1 . 1 101 101 THR CA C 13 57.46844673 0 . 1 . . . . . 142 THR CA . 52872 1 479 . 1 . 1 101 101 THR CB C 13 70.12495725 0 . 1 . . . . . 142 THR CB . 52872 1 480 . 1 . 1 101 101 THR N N 15 117.3572417 0 . 1 . . . . . 142 THR N . 52872 1 481 . 1 . 1 102 102 GLY H H 1 8.893479806 0 . 1 . . . . . 143 GLY H . 52872 1 482 . 1 . 1 102 102 GLY C C 13 171.6756844 0 . 1 . . . . . 143 GLY C . 52872 1 483 . 1 . 1 102 102 GLY CA C 13 42.59182393 0 . 1 . . . . . 143 GLY CA . 52872 1 484 . 1 . 1 102 102 GLY N N 15 109.7687903 0 . 1 . . . . . 143 GLY N . 52872 1 485 . 1 . 1 103 103 ARG H H 1 8.106203332 0 . 1 . . . . . 144 ARG H . 52872 1 486 . 1 . 1 103 103 ARG C C 13 173.8293379 0 . 1 . . . . . 144 ARG C . 52872 1 487 . 1 . 1 103 103 ARG CA C 13 54.40447426 0 . 1 . . . . . 144 ARG CA . 52872 1 488 . 1 . 1 103 103 ARG CB C 13 29.21975785 0 . 1 . . . . . 144 ARG CB . 52872 1 489 . 1 . 1 103 103 ARG N N 15 115.8831299 0 . 1 . . . . . 144 ARG N . 52872 1 490 . 1 . 1 104 104 TYR H H 1 8.826791414 0 . 1 . . . . . 145 TYR H . 52872 1 491 . 1 . 1 104 104 TYR C C 13 173.9963454 0 . 1 . . . . . 145 TYR C . 52872 1 492 . 1 . 1 104 104 TYR CA C 13 55.55415169 0 . 1 . . . . . 145 TYR CA . 52872 1 493 . 1 . 1 104 104 TYR CB C 13 35.56647548 0 . 1 . . . . . 145 TYR CB . 52872 1 494 . 1 . 1 104 104 TYR N N 15 122.8723834 0 . 1 . . . . . 145 TYR N . 52872 1 495 . 1 . 1 105 105 SER H H 1 8.620953983 0 . 1 . . . . . 146 SER H . 52872 1 496 . 1 . 1 105 105 SER C C 13 173.9895202 0 . 1 . . . . . 146 SER C . 52872 1 497 . 1 . 1 105 105 SER CA C 13 59.13919374 0 . 1 . . . . . 146 SER CA . 52872 1 498 . 1 . 1 105 105 SER CB C 13 61.00785462 0 . 1 . . . . . 146 SER CB . 52872 1 499 . 1 . 1 105 105 SER N N 15 120.0130053 0 . 1 . . . . . 146 SER N . 52872 1 500 . 1 . 1 106 106 ASN H H 1 8.375506101 0 . 1 . . . . . 147 ASN H . 52872 1 501 . 1 . 1 106 106 ASN C C 13 171.0236454 0 . 1 . . . . . 147 ASN C . 52872 1 502 . 1 . 1 106 106 ASN CA C 13 51.5601991 0 . 1 . . . . . 147 ASN CA . 52872 1 503 . 1 . 1 106 106 ASN CB C 13 35.79240785 0 . 1 . . . . . 147 ASN CB . 52872 1 504 . 1 . 1 106 106 ASN N N 15 116.011906 0 . 1 . . . . . 147 ASN N . 52872 1 505 . 1 . 1 107 107 ARG H H 1 6.792458543 0 . 1 . . . . . 148 ARG H . 52872 1 506 . 1 . 1 107 107 ARG C C 13 173.6549989 0 . 1 . . . . . 148 ARG C . 52872 1 507 . 1 . 1 107 107 ARG CA C 13 53.59954833 0 . 1 . . . . . 148 ARG CA . 52872 1 508 . 1 . 1 107 107 ARG CB C 13 29.32838926 0 . 1 . . . . . 148 ARG CB . 52872 1 509 . 1 . 1 107 107 ARG N N 15 121.6381968 0 . 1 . . . . . 148 ARG N . 52872 1 510 . 1 . 1 108 108 LEU H H 1 9.991067973 0 . 1 . . . . . 149 LEU H . 52872 1 511 . 1 . 1 108 108 LEU C C 13 173.1078039 0 . 1 . . . . . 149 LEU C . 52872 1 512 . 1 . 1 108 108 LEU CA C 13 55.92913137 0 . 1 . . . . . 149 LEU CA . 52872 1 513 . 1 . 1 108 108 LEU CB C 13 41.37949926 0 . 1 . . . . . 149 LEU CB . 52872 1 514 . 1 . 1 108 108 LEU N N 15 125.8274956 0 . 1 . . . . . 149 LEU N . 52872 1 515 . 1 . 1 109 109 TYR H H 1 8.241892591 0 . 1 . . . . . 150 TYR H . 52872 1 516 . 1 . 1 109 109 TYR C C 13 171.7379431 0 . 1 . . . . . 150 TYR C . 52872 1 517 . 1 . 1 109 109 TYR CA C 13 54.35236025 0 . 1 . . . . . 150 TYR CA . 52872 1 518 . 1 . 1 109 109 TYR CB C 13 36.95151292 0 . 1 . . . . . 150 TYR CB . 52872 1 519 . 1 . 1 109 109 TYR N N 15 115.0637585 0 . 1 . . . . . 150 TYR N . 52872 1 520 . 1 . 1 110 110 ALA H H 1 7.495307918 0 . 1 . . . . . 151 ALA H . 52872 1 521 . 1 . 1 110 110 ALA C C 13 174.7562687 0 . 1 . . . . . 151 ALA C . 52872 1 522 . 1 . 1 110 110 ALA CA C 13 49.90556215 0 . 1 . . . . . 151 ALA CA . 52872 1 523 . 1 . 1 110 110 ALA CB C 13 19.64945895 0 . 1 . . . . . 151 ALA CB . 52872 1 524 . 1 . 1 110 110 ALA N N 15 121.0984305 0 . 1 . . . . . 151 ALA N . 52872 1 525 . 1 . 1 111 111 TYR H H 1 6.951584918 0 . 1 . . . . . 152 TYR H . 52872 1 526 . 1 . 1 111 111 TYR C C 13 171.0901591 0 . 1 . . . . . 152 TYR C . 52872 1 527 . 1 . 1 111 111 TYR CA C 13 56.46159282 0 . 1 . . . . . 152 TYR CA . 52872 1 528 . 1 . 1 111 111 TYR CB C 13 41.0822647 0 . 1 . . . . . 152 TYR CB . 52872 1 529 . 1 . 1 111 111 TYR N N 15 115.2709206 0 . 1 . . . . . 152 TYR N . 52872 1 530 . 1 . 1 112 112 GLU H H 1 9.548514146 0 . 1 . . . . . 153 GLU H . 52872 1 531 . 1 . 1 112 112 GLU C C 13 173.1601149 0 . 1 . . . . . 153 GLU C . 52872 1 532 . 1 . 1 112 112 GLU CA C 13 52.511118 0 . 1 . . . . . 153 GLU CA . 52872 1 533 . 1 . 1 112 112 GLU CB C 13 27.80420977 0 . 1 . . . . . 153 GLU CB . 52872 1 534 . 1 . 1 112 112 GLU N N 15 122.7302021 0 . 1 . . . . . 153 GLU N . 52872 1 535 . 1 . 1 113 113 PRO CA C 13 64.5979105 0 . 1 . . . . . 154 PRO CA . 52872 1 536 . 1 . 1 113 113 PRO CB C 13 29.90324539 0 . 1 . . . . . 154 PRO CB . 52872 1 537 . 1 . 1 114 114 ALA H H 1 7.72007811 0 . 1 . . . . . 155 ALA H . 52872 1 538 . 1 . 1 114 114 ALA C C 13 175.8501127 0 . 1 . . . . . 155 ALA C . 52872 1 539 . 1 . 1 114 114 ALA CA C 13 51.50122079 0 . 1 . . . . . 155 ALA CA . 52872 1 540 . 1 . 1 114 114 ALA CB C 13 17.05206683 0 . 1 . . . . . 155 ALA CB . 52872 1 541 . 1 . 1 114 114 ALA N N 15 114.5390129 0 . 1 . . . . . 155 ALA N . 52872 1 542 . 1 . 1 115 115 ASP H H 1 8.494011397 0 . 1 . . . . . 156 ASP H . 52872 1 543 . 1 . 1 115 115 ASP C C 13 174.0347907 0 . 1 . . . . . 156 ASP C . 52872 1 544 . 1 . 1 115 115 ASP CA C 13 53.15390773 0 . 1 . . . . . 156 ASP CA . 52872 1 545 . 1 . 1 115 115 ASP CB C 13 40.56326462 0 . 1 . . . . . 156 ASP CB . 52872 1 546 . 1 . 1 115 115 ASP N N 15 117.3672005 0 . 1 . . . . . 156 ASP N . 52872 1 547 . 1 . 1 116 116 THR H H 1 7.405763357 0 . 1 . . . . . 157 THR H . 52872 1 548 . 1 . 1 116 116 THR C C 13 173.3223284 0 . 1 . . . . . 157 THR C . 52872 1 549 . 1 . 1 116 116 THR CA C 13 64.90317215 0 . 1 . . . . . 157 THR CA . 52872 1 550 . 1 . 1 116 116 THR CB C 13 66.18376106 0 . 1 . . . . . 157 THR CB . 52872 1 551 . 1 . 1 116 116 THR N N 15 111.1927418 0 . 1 . . . . . 157 THR N . 52872 1 552 . 1 . 1 117 117 ALA H H 1 8.650654973 0 . 1 . . . . . 158 ALA H . 52872 1 553 . 1 . 1 117 117 ALA C C 13 177.2586831 0 . 1 . . . . . 158 ALA C . 52872 1 554 . 1 . 1 117 117 ALA CA C 13 53.84184663 0 . 1 . . . . . 158 ALA CA . 52872 1 555 . 1 . 1 117 117 ALA CB C 13 15.76597104 0 . 1 . . . . . 158 ALA CB . 52872 1 556 . 1 . 1 117 117 ALA N N 15 123.6660519 0 . 1 . . . . . 158 ALA N . 52872 1 557 . 1 . 1 118 118 LEU H H 1 7.439860611 0 . 1 . . . . . 159 LEU H . 52872 1 558 . 1 . 1 118 118 LEU C C 13 175.643924 0 . 1 . . . . . 159 LEU C . 52872 1 559 . 1 . 1 118 118 LEU CA C 13 55.62108471 0 . 1 . . . . . 159 LEU CA . 52872 1 560 . 1 . 1 118 118 LEU CB C 13 40.27773811 0 . 1 . . . . . 159 LEU CB . 52872 1 561 . 1 . 1 118 118 LEU N N 15 121.0344692 0 . 1 . . . . . 159 LEU N . 52872 1 562 . 1 . 1 119 119 LEU H H 1 8.413588847 0 . 1 . . . . . 160 LEU H . 52872 1 563 . 1 . 1 119 119 LEU C C 13 175.4617255 0 . 1 . . . . . 160 LEU C . 52872 1 564 . 1 . 1 119 119 LEU CA C 13 56.88919756 0 . 1 . . . . . 160 LEU CA . 52872 1 565 . 1 . 1 119 119 LEU CB C 13 39.21134978 0 . 1 . . . . . 160 LEU CB . 52872 1 566 . 1 . 1 119 119 LEU N N 15 119.6633176 0 . 1 . . . . . 160 LEU N . 52872 1 567 . 1 . 1 120 120 LEU H H 1 8.104975034 0 . 1 . . . . . 161 LEU H . 52872 1 568 . 1 . 1 120 120 LEU C C 13 176.1990404 0 . 1 . . . . . 161 LEU C . 52872 1 569 . 1 . 1 120 120 LEU CA C 13 56.98733571 0 . 1 . . . . . 161 LEU CA . 52872 1 570 . 1 . 1 120 120 LEU CB C 13 40.33737178 0 . 1 . . . . . 161 LEU CB . 52872 1 571 . 1 . 1 120 120 LEU N N 15 119.8699466 0 . 1 . . . . . 161 LEU N . 52872 1 572 . 1 . 1 121 121 ASP H H 1 7.861813573 0 . 1 . . . . . 162 ASP H . 52872 1 573 . 1 . 1 121 121 ASP C C 13 176.5952492 0 . 1 . . . . . 162 ASP C . 52872 1 574 . 1 . 1 121 121 ASP CA C 13 55.99012389 0 . 1 . . . . . 162 ASP CA . 52872 1 575 . 1 . 1 121 121 ASP CB C 13 38.83901854 0 . 1 . . . . . 162 ASP CB . 52872 1 576 . 1 . 1 121 121 ASP N N 15 118.9643217 0 . 1 . . . . . 162 ASP N . 52872 1 577 . 1 . 1 122 122 ASN H H 1 8.692012882 0 . 1 . . . . . 163 ASN H . 52872 1 578 . 1 . 1 122 122 ASN C C 13 174.547783 0 . 1 . . . . . 163 ASN C . 52872 1 579 . 1 . 1 122 122 ASN CA C 13 52.92513762 0 . 1 . . . . . 163 ASN CA . 52872 1 580 . 1 . 1 122 122 ASN CB C 13 35.17505784 0 . 1 . . . . . 163 ASN CB . 52872 1 581 . 1 . 1 122 122 ASN N N 15 122.1569259 0 . 1 . . . . . 163 ASN N . 52872 1 582 . 1 . 1 123 123 MET H H 1 8.668476287 0 . 1 . . . . . 164 MET H . 52872 1 583 . 1 . 1 123 123 MET C C 13 175.5419392 0 . 1 . . . . . 164 MET C . 52872 1 584 . 1 . 1 123 123 MET CA C 13 57.90440572 0 . 1 . . . . . 164 MET CA . 52872 1 585 . 1 . 1 123 123 MET CB C 13 33.04424924 0 . 1 . . . . . 164 MET CB . 52872 1 586 . 1 . 1 123 123 MET N N 15 122.1504612 0 . 1 . . . . . 164 MET N . 52872 1 587 . 1 . 1 124 124 LYS H H 1 7.754896562 0 . 1 . . . . . 165 LYS H . 52872 1 588 . 1 . 1 124 124 LYS C C 13 177.3176444 0 . 1 . . . . . 165 LYS C . 52872 1 589 . 1 . 1 124 124 LYS CA C 13 58.92853731 0 . 1 . . . . . 165 LYS CA . 52872 1 590 . 1 . 1 124 124 LYS CB C 13 30.21479315 0 . 1 . . . . . 165 LYS CB . 52872 1 591 . 1 . 1 124 124 LYS N N 15 117.0453141 0 . 1 . . . . . 165 LYS N . 52872 1 592 . 1 . 1 125 125 LYS H H 1 7.879886572 0 . 1 . . . . . 166 LYS H . 52872 1 593 . 1 . 1 125 125 LYS C C 13 176.5007676 0 . 1 . . . . . 166 LYS C . 52872 1 594 . 1 . 1 125 125 LYS CA C 13 58.5486975 0 . 1 . . . . . 166 LYS CA . 52872 1 595 . 1 . 1 125 125 LYS CB C 13 31.27471861 0 . 1 . . . . . 166 LYS CB . 52872 1 596 . 1 . 1 125 125 LYS N N 15 120.4325453 0 . 1 . . . . . 166 LYS N . 52872 1 597 . 1 . 1 126 126 ALA H H 1 7.781016281 0 . 1 . . . . . 167 ALA H . 52872 1 598 . 1 . 1 126 126 ALA C C 13 174.828826 0 . 1 . . . . . 167 ALA C . 52872 1 599 . 1 . 1 126 126 ALA CA C 13 52.60537686 0 . 1 . . . . . 167 ALA CA . 52872 1 600 . 1 . 1 126 126 ALA CB C 13 16.63120764 0 . 1 . . . . . 167 ALA CB . 52872 1 601 . 1 . 1 126 126 ALA N N 15 122.2392285 0 . 1 . . . . . 167 ALA N . 52872 1 602 . 1 . 1 127 127 LEU H H 1 6.99050246 0 . 1 . . . . . 168 LEU H . 52872 1 603 . 1 . 1 127 127 LEU C C 13 174.565972 0 . 1 . . . . . 168 LEU C . 52872 1 604 . 1 . 1 127 127 LEU CA C 13 54.17318977 0 . 1 . . . . . 168 LEU CA . 52872 1 605 . 1 . 1 127 127 LEU CB C 13 40.46539178 0 . 1 . . . . . 168 LEU CB . 52872 1 606 . 1 . 1 127 127 LEU N N 15 113.5021573 0 . 1 . . . . . 168 LEU N . 52872 1 607 . 1 . 1 128 128 LYS H H 1 7.206618587 0 . 1 . . . . . 169 LYS H . 52872 1 608 . 1 . 1 128 128 LYS C C 13 171.5337746 0 . 1 . . . . . 169 LYS C . 52872 1 609 . 1 . 1 128 128 LYS CA C 13 53.85262993 0 . 1 . . . . . 169 LYS CA . 52872 1 610 . 1 . 1 128 128 LYS CB C 13 28.04465231 0 . 1 . . . . . 169 LYS CB . 52872 1 611 . 1 . 1 128 128 LYS N N 15 122.9047736 0 . 1 . . . . . 169 LYS N . 52872 1 612 . 1 . 1 129 129 LEU H H 1 7.312331122 0 . 1 . . . . . 170 LEU H . 52872 1 613 . 1 . 1 129 129 LEU C C 13 175.1165798 0 . 1 . . . . . 170 LEU C . 52872 1 614 . 1 . 1 129 129 LEU CA C 13 53.29330505 0 . 1 . . . . . 170 LEU CA . 52872 1 615 . 1 . 1 129 129 LEU CB C 13 39.2942971 0 . 1 . . . . . 170 LEU CB . 52872 1 616 . 1 . 1 129 129 LEU N N 15 120.9840085 0 . 1 . . . . . 170 LEU N . 52872 1 617 . 1 . 1 130 130 LEU H H 1 8.396633422 0 . 1 . . . . . 171 LEU H . 52872 1 618 . 1 . 1 130 130 LEU C C 13 168.6514274 0 . 1 . . . . . 171 LEU C . 52872 1 619 . 1 . 1 130 130 LEU CA C 13 55.35016135 0 . 1 . . . . . 171 LEU CA . 52872 1 620 . 1 . 1 130 130 LEU CB C 13 40.31758288 0 . 1 . . . . . 171 LEU CB . 52872 1 621 . 1 . 1 130 130 LEU N N 15 124.974768 0 . 1 . . . . . 171 LEU N . 52872 1 stop_ save_