data_19418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19418 _Entry.Title ; Backbone chemical shifts of the PICK1 PDZ domain with the GluA2 C-terminal ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-09 _Entry.Accession_date 2013-08-09 _Entry.Last_release_date 2013-08-09 _Entry.Original_release_date 2013-08-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Simon Erlendsson . . . . 19418 2 Kaare Teilum . . . . 19418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 19418 '15N chemical shifts' 100 19418 '1H chemical shifts' 100 19418 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 . . 2019-12-06 . original BMRB . 19418 stop_ save_ ############### # Citations # ############### save_PICK1_PDZ_binding_promiscuity _Citation.Sf_category citations _Citation.Sf_framecode PICK1_PDZ_binding_promiscuity _Citation.Entry_ID 19418 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25023278 _Citation.Full_citation . _Citation.Title ; Protein interacting with C-kinase 1 (PICK1) binding promiscuity relies on unconventional PSD-95/discs-large/ZO-1 homology (PDZ) binding modes for nonclass II PDZ ligand ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 25327 _Citation.Page_last 25340 _Citation.Year 2014 _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 Simon Erlendsson . . . . 19418 1 2 Mette Rathje . . . . 19418 1 3 Petur Heidarsson . O. . . 19418 1 4 Flemming Poulsen . M. . . 19418 1 5 Kenneth Madsen . L. . . 19418 1 6 Kaare Teilum . . . . 19418 1 7 Ulrik Gether . . . . 19418 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID AMPAR 19418 1 GluA2 19418 1 PDZ 19418 1 PICK1 19418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19418 _Assembly.ID 1 _Assembly.Name 'PICK1 PDZ GluA2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'PICK1 PDZ gluA2 C terminal' 1 $PICK1_PDZ_gluA2 A . yes native no no . . . 19418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PICK1_PDZ_gluA2 _Entity.Sf_category entity _Entity.Sf_framecode PICK1_PDZ_gluA2 _Entity.Entry_ID 19418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PICK1_PDZ_gluA2 _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 ; GSPGIPTVPGKVTLQKDAQN LIGISIGGGAQYCPCLYIVQ VFDNTPAALDGTVAAGDEIT GVNGRSIKGKTKVEVAKMIQ EVKGEVTIHYNKLQADPKQL EVLFQGPVYGIESVKI ; _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . GLY . 19418 1 2 . SER . 19418 1 3 . PRO . 19418 1 4 . GLY . 19418 1 5 . ILE . 19418 1 6 . PRO . 19418 1 7 . THR . 19418 1 8 . VAL . 19418 1 9 . PRO . 19418 1 10 . GLY . 19418 1 11 . LYS . 19418 1 12 . VAL . 19418 1 13 . THR . 19418 1 14 . LEU . 19418 1 15 . GLN . 19418 1 16 . LYS . 19418 1 17 . ASP . 19418 1 18 . ALA . 19418 1 19 . GLN . 19418 1 20 . ASN . 19418 1 21 . LEU . 19418 1 22 . ILE . 19418 1 23 . GLY . 19418 1 24 . ILE . 19418 1 25 . SER . 19418 1 26 . ILE . 19418 1 27 . GLY . 19418 1 28 . GLY . 19418 1 29 . GLY . 19418 1 30 . ALA . 19418 1 31 . GLN . 19418 1 32 . TYR . 19418 1 33 . CYS . 19418 1 34 . PRO . 19418 1 35 . CYS . 19418 1 36 . LEU . 19418 1 37 . TYR . 19418 1 38 . ILE . 19418 1 39 . VAL . 19418 1 40 . GLN . 19418 1 41 . VAL . 19418 1 42 . PHE . 19418 1 43 . ASP . 19418 1 44 . ASN . 19418 1 45 . THR . 19418 1 46 . PRO . 19418 1 47 . ALA . 19418 1 48 . ALA . 19418 1 49 . LEU . 19418 1 50 . ASP . 19418 1 51 . GLY . 19418 1 52 . THR . 19418 1 53 . VAL . 19418 1 54 . ALA . 19418 1 55 . ALA . 19418 1 56 . GLY . 19418 1 57 . ASP . 19418 1 58 . GLU . 19418 1 59 . ILE . 19418 1 60 . THR . 19418 1 61 . GLY . 19418 1 62 . VAL . 19418 1 63 . ASN . 19418 1 64 . GLY . 19418 1 65 . ARG . 19418 1 66 . SER . 19418 1 67 . ILE . 19418 1 68 . LYS . 19418 1 69 . GLY . 19418 1 70 . LYS . 19418 1 71 . THR . 19418 1 72 . LYS . 19418 1 73 . VAL . 19418 1 74 . GLU . 19418 1 75 . VAL . 19418 1 76 . ALA . 19418 1 77 . LYS . 19418 1 78 . MET . 19418 1 79 . ILE . 19418 1 80 . GLN . 19418 1 81 . GLU . 19418 1 82 . VAL . 19418 1 83 . LYS . 19418 1 84 . GLY . 19418 1 85 . GLU . 19418 1 86 . VAL . 19418 1 87 . THR . 19418 1 88 . ILE . 19418 1 89 . HIS . 19418 1 90 . TYR . 19418 1 91 . ASN . 19418 1 92 . LYS . 19418 1 93 . LEU . 19418 1 94 . GLN . 19418 1 95 . ALA . 19418 1 96 . ASP . 19418 1 97 . PRO . 19418 1 98 . LYS . 19418 1 99 . GLN . 19418 1 100 . LEU . 19418 1 101 . GLU . 19418 1 102 . VAL . 19418 1 103 . LEU . 19418 1 104 . PHE . 19418 1 105 . GLN . 19418 1 106 . GLY . 19418 1 107 . PRO . 19418 1 108 . VAL . 19418 1 109 . TYR . 19418 1 110 . GLY . 19418 1 111 . ILE . 19418 1 112 . GLU . 19418 1 113 . SER . 19418 1 114 . VAL . 19418 1 115 . LYS . 19418 1 116 . ILE . 19418 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19418 1 . SER 2 2 19418 1 . PRO 3 3 19418 1 . GLY 4 4 19418 1 . ILE 5 5 19418 1 . PRO 6 6 19418 1 . THR 7 7 19418 1 . VAL 8 8 19418 1 . PRO 9 9 19418 1 . GLY 10 10 19418 1 . LYS 11 11 19418 1 . VAL 12 12 19418 1 . THR 13 13 19418 1 . LEU 14 14 19418 1 . GLN 15 15 19418 1 . LYS 16 16 19418 1 . ASP 17 17 19418 1 . ALA 18 18 19418 1 . GLN 19 19 19418 1 . ASN 20 20 19418 1 . LEU 21 21 19418 1 . ILE 22 22 19418 1 . GLY 23 23 19418 1 . ILE 24 24 19418 1 . SER 25 25 19418 1 . ILE 26 26 19418 1 . GLY 27 27 19418 1 . GLY 28 28 19418 1 . GLY 29 29 19418 1 . ALA 30 30 19418 1 . GLN 31 31 19418 1 . TYR 32 32 19418 1 . CYS 33 33 19418 1 . PRO 34 34 19418 1 . CYS 35 35 19418 1 . LEU 36 36 19418 1 . TYR 37 37 19418 1 . ILE 38 38 19418 1 . VAL 39 39 19418 1 . GLN 40 40 19418 1 . VAL 41 41 19418 1 . PHE 42 42 19418 1 . ASP 43 43 19418 1 . ASN 44 44 19418 1 . THR 45 45 19418 1 . PRO 46 46 19418 1 . ALA 47 47 19418 1 . ALA 48 48 19418 1 . LEU 49 49 19418 1 . ASP 50 50 19418 1 . GLY 51 51 19418 1 . THR 52 52 19418 1 . VAL 53 53 19418 1 . ALA 54 54 19418 1 . ALA 55 55 19418 1 . GLY 56 56 19418 1 . ASP 57 57 19418 1 . GLU 58 58 19418 1 . ILE 59 59 19418 1 . THR 60 60 19418 1 . GLY 61 61 19418 1 . VAL 62 62 19418 1 . ASN 63 63 19418 1 . GLY 64 64 19418 1 . ARG 65 65 19418 1 . SER 66 66 19418 1 . ILE 67 67 19418 1 . LYS 68 68 19418 1 . GLY 69 69 19418 1 . LYS 70 70 19418 1 . THR 71 71 19418 1 . LYS 72 72 19418 1 . VAL 73 73 19418 1 . GLU 74 74 19418 1 . VAL 75 75 19418 1 . ALA 76 76 19418 1 . LYS 77 77 19418 1 . MET 78 78 19418 1 . ILE 79 79 19418 1 . GLN 80 80 19418 1 . GLU 81 81 19418 1 . VAL 82 82 19418 1 . LYS 83 83 19418 1 . GLY 84 84 19418 1 . GLU 85 85 19418 1 . VAL 86 86 19418 1 . THR 87 87 19418 1 . ILE 88 88 19418 1 . HIS 89 89 19418 1 . TYR 90 90 19418 1 . ASN 91 91 19418 1 . LYS 92 92 19418 1 . LEU 93 93 19418 1 . GLN 94 94 19418 1 . ALA 95 95 19418 1 . ASP 96 96 19418 1 . PRO 97 97 19418 1 . LYS 98 98 19418 1 . GLN 99 99 19418 1 . LEU 100 100 19418 1 . GLU 101 101 19418 1 . VAL 102 102 19418 1 . LEU 103 103 19418 1 . PHE 104 104 19418 1 . GLN 105 105 19418 1 . GLY 106 106 19418 1 . PRO 107 107 19418 1 . VAL 108 108 19418 1 . TYR 109 109 19418 1 . GLY 110 110 19418 1 . ILE 111 111 19418 1 . GLU 112 112 19418 1 . SER 113 113 19418 1 . VAL 114 114 19418 1 . LYS 115 115 19418 1 . ILE 116 116 19418 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 19418 _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 $PICK1_PDZ_gluA2 . 10116 organism . 'Rattus norvegicus' 'Norway Rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 19418 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 19418 _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 $PICK1_PDZ_gluA2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pGEX 4T2' . . . 19418 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19418 _Sample.ID 1 _Sample.Name . _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 'PICK1 PDZ gluA2' '[U-99% 13C; U-99% 15N]' . . 1 $PICK1_PDZ_gluA2 . . 750 . . uM . . . . 19418 1 2 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 19418 1 3 'sodium chloride' 'natural abundance' . . . . . . 125 . . mM . . . . 19418 1 4 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 19418 1 5 'Triton X 100' 'natural abundance' . . . . . . 0,01 . . % . . . . 19418 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19418 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19418 1 stop_ save_ ####################### # Sample conditions # ####################### save_gluA2_NMR _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode gluA2_NMR _Sample_condition_list.Entry_ID 19418 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 19418 1 pressure ambient . atm 19418 1 temperature 298 . K 19418 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19418 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19418 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 19418 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19418 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19418 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 19418 2 stop_ save_ save_CCPN_analysis _Software.Sf_category software _Software.Sf_framecode CCPN_analysis _Software.Entry_ID 19418 _Software.ID 3 _Software.Type . _Software.Name CCPN_analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19418 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 19418 3 . 'peak picking' 19418 3 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 19418 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19418 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 19418 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Varian Unity . 800 . . . 19418 1 2 spectrometer_2 Varian Unity . 750 . . . 19418 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 19418 _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 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $gluA2_NMR . . . . . . . . . . . . . . . . . . . . . 19418 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 19418 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 19418 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19418 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19418 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_Backbone_Chemical_Shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Backbone_Chemical_Shifts _Assigned_chem_shift_list.Entry_ID 19418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $gluA2_NMR _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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' 1 $sample_1 . 19418 1 2 '3D CBCA(CO)NH' 1 $sample_1 . 19418 1 3 '3D HNCO' 1 $sample_1 . 19418 1 4 '3D HNCA' 1 $sample_1 . 19418 1 5 '3D HNCACB' 1 $sample_1 . 19418 1 6 '3D HN(CO)CA' 1 $sample_1 . 19418 1 7 '2D 1H-13C HSQC' 1 $sample_1 . 19418 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PRO C C 13 176.374 0.000 . 1 . . . . . 3 Pro C . 19418 1 2 . 1 1 4 4 GLY H H 1 8.476 0.011 . 1 . . . . . 4 Gly H . 19418 1 3 . 1 1 4 4 GLY C C 13 174.192 0.000 . 1 . . . . . 4 Gly C . 19418 1 4 . 1 1 4 4 GLY CA C 13 45.242 0.015 . 1 . . . . . 4 Gly CA . 19418 1 5 . 1 1 4 4 GLY N N 15 108.967 0.156 . 1 . . . . . 4 Gly N . 19418 1 6 . 1 1 5 5 ILE H H 1 7.962 0.012 . 1 . . . . . 5 Ile H . 19418 1 7 . 1 1 5 5 ILE CA C 13 58.346 0.000 . 1 . . . . . 5 Ile CA . 19418 1 8 . 1 1 5 5 ILE N N 15 121.680 0.159 . 1 . . . . . 5 Ile N . 19418 1 9 . 1 1 7 7 THR C C 13 176.478 0.000 . 1 . . . . . 7 Thr C . 19418 1 10 . 1 1 7 7 THR CA C 13 62.802 0.027 . 1 . . . . . 7 Thr CA . 19418 1 11 . 1 1 8 8 VAL H H 1 8.589 0.019 . 1 . . . . . 8 Val H . 19418 1 12 . 1 1 8 8 VAL CA C 13 59.805 0.014 . 1 . . . . . 8 Val CA . 19418 1 13 . 1 1 8 8 VAL N N 15 123.457 0.170 . 1 . . . . . 8 Val N . 19418 1 14 . 1 1 9 9 PRO C C 13 177.595 0.000 . 1 . . . . . 9 Pro C . 19418 1 15 . 1 1 9 9 PRO CA C 13 62.401 0.029 . 1 . . . . . 9 Pro CA . 19418 1 16 . 1 1 10 10 GLY H H 1 8.248 0.013 . 1 . . . . . 10 Gly H . 19418 1 17 . 1 1 10 10 GLY C C 13 171.580 0.000 . 1 . . . . . 10 Gly C . 19418 1 18 . 1 1 10 10 GLY CA C 13 44.632 0.055 . 1 . . . . . 10 Gly CA . 19418 1 19 . 1 1 10 10 GLY N N 15 108.388 0.164 . 1 . . . . . 10 Gly N . 19418 1 20 . 1 1 11 11 LYS H H 1 8.163 0.011 . 1 . . . . . 11 Lys H . 19418 1 21 . 1 1 11 11 LYS C C 13 174.510 0.000 . 1 . . . . . 11 Lys C . 19418 1 22 . 1 1 11 11 LYS CA C 13 55.241 0.009 . 1 . . . . . 11 Lys CA . 19418 1 23 . 1 1 11 11 LYS N N 15 117.487 0.137 . 1 . . . . . 11 Lys N . 19418 1 24 . 1 1 12 12 VAL H H 1 8.928 0.019 . 1 . . . . . 12 Val H . 19418 1 25 . 1 1 12 12 VAL C C 13 171.947 0.000 . 1 . . . . . 12 Val C . 19418 1 26 . 1 1 12 12 VAL CA C 13 59.924 0.018 . 1 . . . . . 12 Val CA . 19418 1 27 . 1 1 12 12 VAL N N 15 120.535 0.137 . 1 . . . . . 12 Val N . 19418 1 28 . 1 1 13 13 THR H H 1 8.832 0.012 . 1 . . . . . 13 Thr H . 19418 1 29 . 1 1 13 13 THR C C 13 173.437 0.000 . 1 . . . . . 13 Thr C . 19418 1 30 . 1 1 13 13 THR CA C 13 62.180 0.028 . 1 . . . . . 13 Thr CA . 19418 1 31 . 1 1 13 13 THR N N 15 125.800 0.146 . 1 . . . . . 13 Thr N . 19418 1 32 . 1 1 14 14 LEU H H 1 9.252 0.014 . 1 . . . . . 14 Leu H . 19418 1 33 . 1 1 14 14 LEU C C 13 174.949 0.000 . 1 . . . . . 14 Leu C . 19418 1 34 . 1 1 14 14 LEU CA C 13 52.765 0.017 . 1 . . . . . 14 Leu CA . 19418 1 35 . 1 1 14 14 LEU N N 15 127.832 0.145 . 1 . . . . . 14 Leu N . 19418 1 36 . 1 1 15 15 GLN H H 1 8.449 0.011 . 1 . . . . . 15 Gln H . 19418 1 37 . 1 1 15 15 GLN C C 13 175.161 0.000 . 1 . . . . . 15 Gln C . 19418 1 38 . 1 1 15 15 GLN CA C 13 54.682 0.048 . 1 . . . . . 15 Gln CA . 19418 1 39 . 1 1 15 15 GLN N N 15 120.625 0.259 . 1 . . . . . 15 Gln N . 19418 1 40 . 1 1 16 16 LYS H H 1 8.197 0.013 . 1 . . . . . 16 Lys H . 19418 1 41 . 1 1 16 16 LYS C C 13 177.421 0.000 . 1 . . . . . 16 Lys C . 19418 1 42 . 1 1 16 16 LYS CA C 13 56.102 0.012 . 1 . . . . . 16 Lys CA . 19418 1 43 . 1 1 16 16 LYS CB C 13 34.066 0.000 . 1 . . . . . 16 Lys CB . 19418 1 44 . 1 1 16 16 LYS N N 15 119.710 0.220 . 1 . . . . . 16 Lys N . 19418 1 45 . 1 1 17 17 ASP H H 1 8.917 0.014 . 1 . . . . . 17 Asp H . 19418 1 46 . 1 1 17 17 ASP C C 13 178.375 0.000 . 1 . . . . . 17 Asp C . 19418 1 47 . 1 1 17 17 ASP CA C 13 52.484 0.049 . 1 . . . . . 17 Asp CA . 19418 1 48 . 1 1 17 17 ASP N N 15 121.619 0.150 . 1 . . . . . 17 Asp N . 19418 1 49 . 1 1 18 18 ALA H H 1 8.363 0.013 . 1 . . . . . 18 Ala H . 19418 1 50 . 1 1 18 18 ALA C C 13 178.795 0.000 . 1 . . . . . 18 Ala C . 19418 1 51 . 1 1 18 18 ALA CA C 13 54.451 0.009 . 1 . . . . . 18 Ala CA . 19418 1 52 . 1 1 18 18 ALA N N 15 119.630 0.267 . 1 . . . . . 18 Ala N . 19418 1 53 . 1 1 19 19 GLN H H 1 8.398 0.019 . 1 . . . . . 19 Gln H . 19418 1 54 . 1 1 19 19 GLN C C 13 175.146 0.000 . 1 . . . . . 19 Gln C . 19418 1 55 . 1 1 19 19 GLN CA C 13 55.293 0.051 . 1 . . . . . 19 Gln CA . 19418 1 56 . 1 1 19 19 GLN CB C 13 28.910 0.000 . 1 . . . . . 19 Gln CB . 19418 1 57 . 1 1 19 19 GLN N N 15 117.587 0.235 . 1 . . . . . 19 Gln N . 19418 1 58 . 1 1 20 20 ASN H H 1 8.573 0.017 . 1 . . . . . 20 Asn H . 19418 1 59 . 1 1 20 20 ASN C C 13 174.040 0.000 . 1 . . . . . 20 Asn C . 19418 1 60 . 1 1 20 20 ASN CA C 13 54.323 0.061 . 1 . . . . . 20 Asn CA . 19418 1 61 . 1 1 20 20 ASN CB C 13 37.802 0.000 . 1 . . . . . 20 Asn CB . 19418 1 62 . 1 1 20 20 ASN N N 15 115.670 0.146 . 1 . . . . . 20 Asn N . 19418 1 63 . 1 1 21 21 LEU H H 1 8.194 0.025 . 1 . . . . . 21 Leu H . 19418 1 64 . 1 1 21 21 LEU C C 13 177.896 0.000 . 1 . . . . . 21 Leu C . 19418 1 65 . 1 1 21 21 LEU CA C 13 54.107 0.002 . 1 . . . . . 21 Leu CA . 19418 1 66 . 1 1 21 21 LEU N N 15 118.845 0.298 . 1 . . . . . 21 Leu N . 19418 1 67 . 1 1 22 22 ILE H H 1 11.589 0.027 . 1 . . . . . 22 Ile H . 19418 1 68 . 1 1 22 22 ILE C C 13 176.187 0.000 . 1 . . . . . 22 Ile C . 19418 1 69 . 1 1 22 22 ILE CA C 13 62.565 0.000 . 1 . . . . . 22 Ile CA . 19418 1 70 . 1 1 22 22 ILE N N 15 117.546 0.273 . 1 . . . . . 22 Ile N . 19418 1 71 . 1 1 23 23 GLY H H 1 9.993 0.030 . 1 . . . . . 23 Gly H . 19418 1 72 . 1 1 23 23 GLY C C 13 173.970 0.000 . 1 . . . . . 23 Gly C . 19418 1 73 . 1 1 23 23 GLY CA C 13 46.077 0.000 . 1 . . . . . 23 Gly CA . 19418 1 74 . 1 1 23 23 GLY N N 15 111.225 0.155 . 1 . . . . . 23 Gly N . 19418 1 75 . 1 1 24 24 ILE H H 1 7.891 0.028 . 1 . . . . . 24 Ile H . 19418 1 76 . 1 1 24 24 ILE C C 13 174.338 0.000 . 1 . . . . . 24 Ile C . 19418 1 77 . 1 1 24 24 ILE CA C 13 58.565 0.030 . 1 . . . . . 24 Ile CA . 19418 1 78 . 1 1 24 24 ILE N N 15 112.377 0.162 . 1 . . . . . 24 Ile N . 19418 1 79 . 1 1 25 25 SER H H 1 8.918 0.011 . 1 . . . . . 25 Ser H . 19418 1 80 . 1 1 25 25 SER C C 13 175.068 0.000 . 1 . . . . . 25 Ser C . 19418 1 81 . 1 1 25 25 SER CA C 13 55.696 0.009 . 1 . . . . . 25 Ser CA . 19418 1 82 . 1 1 25 25 SER N N 15 115.816 0.164 . 1 . . . . . 25 Ser N . 19418 1 83 . 1 1 26 26 ILE H H 1 9.055 0.017 . 1 . . . . . 26 Ile H . 19418 1 84 . 1 1 26 26 ILE C C 13 174.343 0.000 . 1 . . . . . 26 Ile C . 19418 1 85 . 1 1 26 26 ILE CA C 13 58.966 0.005 . 1 . . . . . 26 Ile CA . 19418 1 86 . 1 1 26 26 ILE N N 15 117.140 0.209 . 1 . . . . . 26 Ile N . 19418 1 87 . 1 1 27 27 GLY H H 1 9.080 0.023 . 1 . . . . . 27 Gly H . 19418 1 88 . 1 1 27 27 GLY C C 13 171.355 0.000 . 1 . . . . . 27 Gly C . 19418 1 89 . 1 1 27 27 GLY CA C 13 43.883 0.000 . 1 . . . . . 27 Gly CA . 19418 1 90 . 1 1 27 27 GLY N N 15 109.235 0.161 . 1 . . . . . 27 Gly N . 19418 1 91 . 1 1 28 28 GLY H H 1 8.952 0.011 . 1 . . . . . 28 Gly H . 19418 1 92 . 1 1 28 28 GLY C C 13 174.356 0.000 . 1 . . . . . 28 Gly C . 19418 1 93 . 1 1 28 28 GLY CA C 13 44.091 0.043 . 1 . . . . . 28 Gly CA . 19418 1 94 . 1 1 28 28 GLY N N 15 107.362 0.171 . 1 . . . . . 28 Gly N . 19418 1 95 . 1 1 29 29 GLY H H 1 8.265 0.012 . 1 . . . . . 29 Gly H . 19418 1 96 . 1 1 29 29 GLY C C 13 174.161 0.000 . 1 . . . . . 29 Gly C . 19418 1 97 . 1 1 29 29 GLY CA C 13 46.915 0.033 . 1 . . . . . 29 Gly CA . 19418 1 98 . 1 1 29 29 GLY N N 15 111.438 0.147 . 1 . . . . . 29 Gly N . 19418 1 99 . 1 1 30 30 ALA H H 1 7.981 0.011 . 1 . . . . . 30 Ala H . 19418 1 100 . 1 1 30 30 ALA CA C 13 51.099 0.000 . 1 . . . . . 30 Ala CA . 19418 1 101 . 1 1 30 30 ALA N N 15 123.167 0.146 . 1 . . . . . 30 Ala N . 19418 1 102 . 1 1 32 32 TYR C C 13 175.340 0.000 . 1 . . . . . 32 Tyr C . 19418 1 103 . 1 1 32 32 TYR CA C 13 57.352 0.000 . 1 . . . . . 32 Tyr CA . 19418 1 104 . 1 1 33 33 CYS H H 1 7.440 0.016 . 1 . . . . . 33 Cys H . 19418 1 105 . 1 1 33 33 CYS CA C 13 57.110 0.047 . 1 . . . . . 33 Cys CA . 19418 1 106 . 1 1 33 33 CYS CB C 13 27.457 0.000 . 1 . . . . . 33 Cys CB . 19418 1 107 . 1 1 33 33 CYS N N 15 119.241 0.197 . 1 . . . . . 33 Cys N . 19418 1 108 . 1 1 34 34 PRO C C 13 177.949 0.000 . 1 . . . . . 34 Pro C . 19418 1 109 . 1 1 34 34 PRO CA C 13 64.821 0.010 . 1 . . . . . 34 Pro CA . 19418 1 110 . 1 1 35 35 CYS H H 1 7.838 0.028 . 1 . . . . . 35 Cys H . 19418 1 111 . 1 1 35 35 CYS C C 13 171.924 0.000 . 1 . . . . . 35 Cys C . 19418 1 112 . 1 1 35 35 CYS CA C 13 59.387 0.032 . 1 . . . . . 35 Cys CA . 19418 1 113 . 1 1 35 35 CYS N N 15 117.269 0.211 . 1 . . . . . 35 Cys N . 19418 1 114 . 1 1 36 36 LEU H H 1 8.491 0.013 . 1 . . . . . 36 Leu H . 19418 1 115 . 1 1 36 36 LEU C C 13 175.259 0.000 . 1 . . . . . 36 Leu C . 19418 1 116 . 1 1 36 36 LEU CA C 13 53.318 0.001 . 1 . . . . . 36 Leu CA . 19418 1 117 . 1 1 36 36 LEU N N 15 122.916 0.195 . 1 . . . . . 36 Leu N . 19418 1 118 . 1 1 37 37 TYR H H 1 8.692 0.014 . 1 . . . . . 37 Tyr H . 19418 1 119 . 1 1 37 37 TYR C C 13 175.692 0.000 . 1 . . . . . 37 Tyr C . 19418 1 120 . 1 1 37 37 TYR CA C 13 56.149 0.005 . 1 . . . . . 37 Tyr CA . 19418 1 121 . 1 1 37 37 TYR N N 15 118.724 0.178 . 1 . . . . . 37 Tyr N . 19418 1 122 . 1 1 38 38 ILE H H 1 9.019 0.019 . 1 . . . . . 38 Ile H . 19418 1 123 . 1 1 38 38 ILE C C 13 175.899 0.000 . 1 . . . . . 38 Ile C . 19418 1 124 . 1 1 38 38 ILE CA C 13 62.380 0.031 . 1 . . . . . 38 Ile CA . 19418 1 125 . 1 1 38 38 ILE N N 15 120.236 0.163 . 1 . . . . . 38 Ile N . 19418 1 126 . 1 1 39 39 VAL H H 1 9.068 0.018 . 1 . . . . . 39 Val H . 19418 1 127 . 1 1 39 39 VAL C C 13 174.651 0.000 . 1 . . . . . 39 Val C . 19418 1 128 . 1 1 39 39 VAL CA C 13 63.557 0.004 . 1 . . . . . 39 Val CA . 19418 1 129 . 1 1 39 39 VAL N N 15 129.370 0.225 . 1 . . . . . 39 Val N . 19418 1 130 . 1 1 40 40 GLN H H 1 7.222 0.022 . 1 . . . . . 40 Gln H . 19418 1 131 . 1 1 40 40 GLN C C 13 172.671 0.000 . 1 . . . . . 40 Gln C . 19418 1 132 . 1 1 40 40 GLN CA C 13 55.145 0.033 . 1 . . . . . 40 Gln CA . 19418 1 133 . 1 1 40 40 GLN CB C 13 32.360 0.000 . 1 . . . . . 40 Gln CB . 19418 1 134 . 1 1 40 40 GLN N N 15 116.561 0.157 . 1 . . . . . 40 Gln N . 19418 1 135 . 1 1 41 41 VAL H H 1 8.442 0.011 . 1 . . . . . 41 Val H . 19418 1 136 . 1 1 41 41 VAL C C 13 176.323 0.000 . 1 . . . . . 41 Val C . 19418 1 137 . 1 1 41 41 VAL CA C 13 61.408 0.039 . 1 . . . . . 41 Val CA . 19418 1 138 . 1 1 41 41 VAL N N 15 123.268 0.152 . 1 . . . . . 41 Val N . 19418 1 139 . 1 1 42 42 PHE H H 1 8.721 0.012 . 1 . . . . . 42 Phe H . 19418 1 140 . 1 1 42 42 PHE C C 13 175.233 0.000 . 1 . . . . . 42 Phe C . 19418 1 141 . 1 1 42 42 PHE CA C 13 58.797 0.032 . 1 . . . . . 42 Phe CA . 19418 1 142 . 1 1 42 42 PHE N N 15 128.400 0.166 . 1 . . . . . 42 Phe N . 19418 1 143 . 1 1 43 43 ASP H H 1 8.866 0.013 . 1 . . . . . 43 Asp H . 19418 1 144 . 1 1 43 43 ASP C C 13 176.822 0.000 . 1 . . . . . 43 Asp C . 19418 1 145 . 1 1 43 43 ASP CA C 13 55.414 0.051 . 1 . . . . . 43 Asp CA . 19418 1 146 . 1 1 43 43 ASP N N 15 122.548 0.153 . 1 . . . . . 43 Asp N . 19418 1 147 . 1 1 44 44 ASN H H 1 9.319 0.013 . 1 . . . . . 44 Asn H . 19418 1 148 . 1 1 44 44 ASN C C 13 173.722 0.000 . 1 . . . . . 44 Asn C . 19418 1 149 . 1 1 44 44 ASN CA C 13 54.896 0.034 . 1 . . . . . 44 Asn CA . 19418 1 150 . 1 1 44 44 ASN N N 15 114.060 0.178 . 1 . . . . . 44 Asn N . 19418 1 151 . 1 1 45 45 THR H H 1 7.192 0.020 . 1 . . . . . 45 Thr H . 19418 1 152 . 1 1 45 45 THR CA C 13 59.776 0.000 . 1 . . . . . 45 Thr CA . 19418 1 153 . 1 1 45 45 THR CB C 13 69.694 0.000 . 1 . . . . . 45 Thr CB . 19418 1 154 . 1 1 45 45 THR N N 15 108.043 0.151 . 1 . . . . . 45 Thr N . 19418 1 155 . 1 1 46 46 PRO C C 13 180.068 0.000 . 1 . . . . . 46 Pro C . 19418 1 156 . 1 1 46 46 PRO CA C 13 66.188 0.031 . 1 . . . . . 46 Pro CA . 19418 1 157 . 1 1 47 47 ALA H H 1 8.945 0.012 . 1 . . . . . 47 Ala H . 19418 1 158 . 1 1 47 47 ALA C C 13 180.575 0.000 . 1 . . . . . 47 Ala C . 19418 1 159 . 1 1 47 47 ALA CA C 13 55.245 0.000 . 1 . . . . . 47 Ala CA . 19418 1 160 . 1 1 47 47 ALA N N 15 116.803 0.148 . 1 . . . . . 47 Ala N . 19418 1 161 . 1 1 48 48 ALA H H 1 7.711 0.020 . 1 . . . . . 48 Ala H . 19418 1 162 . 1 1 48 48 ALA C C 13 179.857 0.000 . 1 . . . . . 48 Ala C . 19418 1 163 . 1 1 48 48 ALA CA C 13 54.967 0.043 . 1 . . . . . 48 Ala CA . 19418 1 164 . 1 1 48 48 ALA N N 15 123.230 0.160 . 1 . . . . . 48 Ala N . 19418 1 165 . 1 1 49 49 LEU H H 1 8.615 0.014 . 1 . . . . . 49 Leu H . 19418 1 166 . 1 1 49 49 LEU C C 13 179.184 0.000 . 1 . . . . . 49 Leu C . 19418 1 167 . 1 1 49 49 LEU CA C 13 57.309 0.008 . 1 . . . . . 49 Leu CA . 19418 1 168 . 1 1 49 49 LEU N N 15 118.535 0.148 . 1 . . . . . 49 Leu N . 19418 1 169 . 1 1 50 50 ASP H H 1 7.685 0.022 . 1 . . . . . 50 Asp H . 19418 1 170 . 1 1 50 50 ASP CA C 13 57.142 0.029 . 1 . . . . . 50 Asp CA . 19418 1 171 . 1 1 50 50 ASP N N 15 117.591 0.167 . 1 . . . . . 50 Asp N . 19418 1 172 . 1 1 51 51 GLY H H 1 7.329 0.019 . 1 . . . . . 51 Gly H . 19418 1 173 . 1 1 51 51 GLY C C 13 174.848 0.000 . 1 . . . . . 51 Gly C . 19418 1 174 . 1 1 51 51 GLY CA C 13 46.606 0.027 . 1 . . . . . 51 Gly CA . 19418 1 175 . 1 1 51 51 GLY N N 15 103.371 0.175 . 1 . . . . . 51 Gly N . 19418 1 176 . 1 1 52 52 THR H H 1 8.385 0.024 . 1 . . . . . 52 Thr H . 19418 1 177 . 1 1 52 52 THR C C 13 175.869 0.000 . 1 . . . . . 52 Thr C . 19418 1 178 . 1 1 52 52 THR CA C 13 66.557 0.020 . 1 . . . . . 52 Thr CA . 19418 1 179 . 1 1 52 52 THR CB C 13 68.232 0.000 . 1 . . . . . 52 Thr CB . 19418 1 180 . 1 1 52 52 THR N N 15 117.194 0.147 . 1 . . . . . 52 Thr N . 19418 1 181 . 1 1 53 53 VAL H H 1 8.068 0.014 . 1 . . . . . 53 Val H . 19418 1 182 . 1 1 53 53 VAL C C 13 173.793 0.000 . 1 . . . . . 53 Val C . 19418 1 183 . 1 1 53 53 VAL CA C 13 60.773 0.008 . 1 . . . . . 53 Val CA . 19418 1 184 . 1 1 53 53 VAL N N 15 113.754 0.163 . 1 . . . . . 53 Val N . 19418 1 185 . 1 1 54 54 ALA H H 1 8.689 0.012 . 1 . . . . . 54 Ala H . 19418 1 186 . 1 1 54 54 ALA C C 13 175.275 0.000 . 1 . . . . . 54 Ala C . 19418 1 187 . 1 1 54 54 ALA CA C 13 50.338 0.022 . 1 . . . . . 54 Ala CA . 19418 1 188 . 1 1 54 54 ALA N N 15 123.754 0.285 . 1 . . . . . 54 Ala N . 19418 1 189 . 1 1 55 55 ALA H H 1 8.425 0.011 . 1 . . . . . 55 Ala H . 19418 1 190 . 1 1 55 55 ALA C C 13 178.353 0.000 . 1 . . . . . 55 Ala C . 19418 1 191 . 1 1 55 55 ALA CA C 13 53.108 0.011 . 1 . . . . . 55 Ala CA . 19418 1 192 . 1 1 55 55 ALA N N 15 120.774 0.205 . 1 . . . . . 55 Ala N . 19418 1 193 . 1 1 56 56 GLY H H 1 9.709 0.015 . 1 . . . . . 56 Gly H . 19418 1 194 . 1 1 56 56 GLY C C 13 173.449 0.000 . 1 . . . . . 56 Gly C . 19418 1 195 . 1 1 56 56 GLY CA C 13 44.965 0.030 . 1 . . . . . 56 Gly CA . 19418 1 196 . 1 1 56 56 GLY N N 15 112.672 0.156 . 1 . . . . . 56 Gly N . 19418 1 197 . 1 1 57 57 ASP H H 1 8.043 0.015 . 1 . . . . . 57 Asp H . 19418 1 198 . 1 1 57 57 ASP CA C 13 55.636 0.027 . 1 . . . . . 57 Asp CA . 19418 1 199 . 1 1 57 57 ASP N N 15 120.575 0.143 . 1 . . . . . 57 Asp N . 19418 1 200 . 1 1 58 58 GLU H H 1 8.500 0.019 . 1 . . . . . 58 Glu H . 19418 1 201 . 1 1 58 58 GLU C C 13 175.259 0.000 . 1 . . . . . 58 Glu C . 19418 1 202 . 1 1 58 58 GLU CA C 13 54.418 0.023 . 1 . . . . . 58 Glu CA . 19418 1 203 . 1 1 58 58 GLU N N 15 122.426 0.286 . 1 . . . . . 58 Glu N . 19418 1 204 . 1 1 59 59 ILE H H 1 8.623 0.014 . 1 . . . . . 59 Ile H . 19418 1 205 . 1 1 59 59 ILE C C 13 175.140 0.000 . 1 . . . . . 59 Ile C . 19418 1 206 . 1 1 59 59 ILE CA C 13 60.355 0.072 . 1 . . . . . 59 Ile CA . 19418 1 207 . 1 1 59 59 ILE N N 15 125.460 0.153 . 1 . . . . . 59 Ile N . 19418 1 208 . 1 1 60 60 THR H H 1 9.199 0.015 . 1 . . . . . 60 Thr H . 19418 1 209 . 1 1 60 60 THR C C 13 176.404 0.000 . 1 . . . . . 60 Thr C . 19418 1 210 . 1 1 60 60 THR CA C 13 61.314 0.041 . 1 . . . . . 60 Thr CA . 19418 1 211 . 1 1 60 60 THR N N 15 115.301 0.161 . 1 . . . . . 60 Thr N . 19418 1 212 . 1 1 61 61 GLY H H 1 7.888 0.023 . 1 . . . . . 61 Gly H . 19418 1 213 . 1 1 61 61 GLY CA C 13 46.639 0.000 . 1 . . . . . 61 Gly CA . 19418 1 214 . 1 1 61 61 GLY N N 15 111.362 0.166 . 1 . . . . . 61 Gly N . 19418 1 215 . 1 1 62 62 VAL C C 13 175.887 0.000 . 1 . . . . . 62 Val C . 19418 1 216 . 1 1 62 62 VAL CA C 13 60.795 0.000 . 1 . . . . . 62 Val CA . 19418 1 217 . 1 1 63 63 ASN H H 1 10.375 0.017 . 1 . . . . . 63 Asn H . 19418 1 218 . 1 1 63 63 ASN C C 13 174.927 0.000 . 1 . . . . . 63 Asn C . 19418 1 219 . 1 1 63 63 ASN CA C 13 54.496 0.000 . 1 . . . . . 63 Asn CA . 19418 1 220 . 1 1 63 63 ASN N N 15 127.542 0.157 . 1 . . . . . 63 Asn N . 19418 1 221 . 1 1 64 64 GLY H H 1 8.952 0.023 . 1 . . . . . 64 Gly H . 19418 1 222 . 1 1 64 64 GLY C C 13 173.659 0.000 . 1 . . . . . 64 Gly C . 19418 1 223 . 1 1 64 64 GLY CA C 13 45.378 0.000 . 1 . . . . . 64 Gly CA . 19418 1 224 . 1 1 64 64 GLY N N 15 104.878 0.182 . 1 . . . . . 64 Gly N . 19418 1 225 . 1 1 65 65 ARG H H 1 7.857 0.019 . 1 . . . . . 65 Arg H . 19418 1 226 . 1 1 65 65 ARG CA C 13 54.221 0.000 . 1 . . . . . 65 Arg CA . 19418 1 227 . 1 1 65 65 ARG CB C 13 31.815 0.000 . 1 . . . . . 65 Arg CB . 19418 1 228 . 1 1 65 65 ARG N N 15 120.506 0.233 . 1 . . . . . 65 Arg N . 19418 1 229 . 1 1 66 66 SER C C 13 176.909 0.000 . 1 . . . . . 66 Ser C . 19418 1 230 . 1 1 66 66 SER CA C 13 58.273 0.030 . 1 . . . . . 66 Ser CA . 19418 1 231 . 1 1 66 66 SER CB C 13 63.880 0.000 . 1 . . . . . 66 Ser CB . 19418 1 232 . 1 1 67 67 ILE H H 1 7.684 0.019 . 1 . . . . . 67 Ile H . 19418 1 233 . 1 1 67 67 ILE C C 13 174.865 0.000 . 1 . . . . . 67 Ile C . 19418 1 234 . 1 1 67 67 ILE CA C 13 59.127 0.098 . 1 . . . . . 67 Ile CA . 19418 1 235 . 1 1 67 67 ILE CB C 13 36.832 0.000 . 1 . . . . . 67 Ile CB . 19418 1 236 . 1 1 67 67 ILE N N 15 116.844 0.153 . 1 . . . . . 67 Ile N . 19418 1 237 . 1 1 68 68 LYS H H 1 7.849 0.012 . 1 . . . . . 68 Lys H . 19418 1 238 . 1 1 68 68 LYS C C 13 178.240 0.000 . 1 . . . . . 68 Lys C . 19418 1 239 . 1 1 68 68 LYS CA C 13 58.409 0.030 . 1 . . . . . 68 Lys CA . 19418 1 240 . 1 1 68 68 LYS N N 15 122.639 0.160 . 1 . . . . . 68 Lys N . 19418 1 241 . 1 1 69 69 GLY H H 1 8.917 0.013 . 1 . . . . . 69 Gly H . 19418 1 242 . 1 1 69 69 GLY C C 13 174.447 0.000 . 1 . . . . . 69 Gly C . 19418 1 243 . 1 1 69 69 GLY CA C 13 45.530 0.064 . 1 . . . . . 69 Gly CA . 19418 1 244 . 1 1 69 69 GLY N N 15 114.861 0.158 . 1 . . . . . 69 Gly N . 19418 1 245 . 1 1 70 70 LYS H H 1 7.855 0.018 . 1 . . . . . 70 Lys H . 19418 1 246 . 1 1 70 70 LYS C C 13 176.884 0.000 . 1 . . . . . 70 Lys C . 19418 1 247 . 1 1 70 70 LYS CA C 13 54.815 0.010 . 1 . . . . . 70 Lys CA . 19418 1 248 . 1 1 70 70 LYS N N 15 119.574 0.151 . 1 . . . . . 70 Lys N . 19418 1 249 . 1 1 71 71 THR H H 1 9.082 0.015 . 1 . . . . . 71 Thr H . 19418 1 250 . 1 1 71 71 THR C C 13 176.098 0.000 . 1 . . . . . 71 Thr C . 19418 1 251 . 1 1 71 71 THR CA C 13 60.482 0.010 . 1 . . . . . 71 Thr CA . 19418 1 252 . 1 1 71 71 THR N N 15 111.360 0.168 . 1 . . . . . 71 Thr N . 19418 1 253 . 1 1 72 72 LYS H H 1 9.062 0.011 . 1 . . . . . 72 Lys H . 19418 1 254 . 1 1 72 72 LYS C C 13 177.443 0.000 . 1 . . . . . 72 Lys C . 19418 1 255 . 1 1 72 72 LYS CA C 13 60.090 0.083 . 1 . . . . . 72 Lys CA . 19418 1 256 . 1 1 72 72 LYS N N 15 118.353 0.158 . 1 . . . . . 72 Lys N . 19418 1 257 . 1 1 73 73 VAL H H 1 7.472 0.014 . 1 . . . . . 73 Val H . 19418 1 258 . 1 1 73 73 VAL C C 13 178.277 0.000 . 1 . . . . . 73 Val C . 19418 1 259 . 1 1 73 73 VAL CA C 13 65.950 0.031 . 1 . . . . . 73 Val CA . 19418 1 260 . 1 1 73 73 VAL CB C 13 32.210 0.000 . 1 . . . . . 73 Val CB . 19418 1 261 . 1 1 73 73 VAL N N 15 117.020 0.165 . 1 . . . . . 73 Val N . 19418 1 262 . 1 1 74 74 GLU H H 1 7.659 0.011 . 1 . . . . . 74 Glu H . 19418 1 263 . 1 1 74 74 GLU C C 13 180.047 0.000 . 1 . . . . . 74 Glu C . 19418 1 264 . 1 1 74 74 GLU CA C 13 59.456 0.008 . 1 . . . . . 74 Glu CA . 19418 1 265 . 1 1 74 74 GLU N N 15 121.367 0.148 . 1 . . . . . 74 Glu N . 19418 1 266 . 1 1 75 75 VAL H H 1 8.343 0.012 . 1 . . . . . 75 Val H . 19418 1 267 . 1 1 75 75 VAL C C 13 177.018 0.000 . 1 . . . . . 75 Val C . 19418 1 268 . 1 1 75 75 VAL CA C 13 66.950 0.017 . 1 . . . . . 75 Val CA . 19418 1 269 . 1 1 75 75 VAL N N 15 121.004 0.183 . 1 . . . . . 75 Val N . 19418 1 270 . 1 1 76 76 ALA H H 1 8.396 0.014 . 1 . . . . . 76 Ala H . 19418 1 271 . 1 1 76 76 ALA C C 13 179.521 0.000 . 1 . . . . . 76 Ala C . 19418 1 272 . 1 1 76 76 ALA CA C 13 55.918 0.038 . 1 . . . . . 76 Ala CA . 19418 1 273 . 1 1 76 76 ALA N N 15 121.916 0.153 . 1 . . . . . 76 Ala N . 19418 1 274 . 1 1 77 77 LYS H H 1 7.978 0.020 . 1 . . . . . 77 Lys H . 19418 1 275 . 1 1 77 77 LYS C C 13 178.182 0.000 . 1 . . . . . 77 Lys C . 19418 1 276 . 1 1 77 77 LYS CA C 13 59.467 0.017 . 1 . . . . . 77 Lys CA . 19418 1 277 . 1 1 77 77 LYS CB C 13 32.342 0.000 . 1 . . . . . 77 Lys CB . 19418 1 278 . 1 1 77 77 LYS N N 15 117.933 0.141 . 1 . . . . . 77 Lys N . 19418 1 279 . 1 1 78 78 MET H H 1 7.799 0.021 . 1 . . . . . 78 Met H . 19418 1 280 . 1 1 78 78 MET C C 13 178.888 0.000 . 1 . . . . . 78 Met C . 19418 1 281 . 1 1 78 78 MET CA C 13 59.158 0.054 . 1 . . . . . 78 Met CA . 19418 1 282 . 1 1 78 78 MET CB C 13 33.807 0.000 . 1 . . . . . 78 Met CB . 19418 1 283 . 1 1 78 78 MET N N 15 117.583 0.159 . 1 . . . . . 78 Met N . 19418 1 284 . 1 1 79 79 ILE H H 1 8.022 0.015 . 1 . . . . . 79 Ile H . 19418 1 285 . 1 1 79 79 ILE C C 13 178.815 0.000 . 1 . . . . . 79 Ile C . 19418 1 286 . 1 1 79 79 ILE CA C 13 65.117 0.015 . 1 . . . . . 79 Ile CA . 19418 1 287 . 1 1 79 79 ILE N N 15 117.888 0.137 . 1 . . . . . 79 Ile N . 19418 1 288 . 1 1 80 80 GLN H H 1 8.915 0.015 . 1 . . . . . 80 Gln H . 19418 1 289 . 1 1 80 80 GLN C C 13 178.094 0.000 . 1 . . . . . 80 Gln C . 19418 1 290 . 1 1 80 80 GLN CA C 13 59.389 0.014 . 1 . . . . . 80 Gln CA . 19418 1 291 . 1 1 80 80 GLN N N 15 122.122 0.148 . 1 . . . . . 80 Gln N . 19418 1 292 . 1 1 81 81 GLU H H 1 7.807 0.016 . 1 . . . . . 81 Glu H . 19418 1 293 . 1 1 81 81 GLU C C 13 176.821 0.000 . 1 . . . . . 81 Glu C . 19418 1 294 . 1 1 81 81 GLU CA C 13 57.602 0.009 . 1 . . . . . 81 Glu CA . 19418 1 295 . 1 1 81 81 GLU N N 15 114.837 0.141 . 1 . . . . . 81 Glu N . 19418 1 296 . 1 1 82 82 VAL H H 1 7.118 0.017 . 1 . . . . . 82 Val H . 19418 1 297 . 1 1 82 82 VAL C C 13 175.956 0.000 . 1 . . . . . 82 Val C . 19418 1 298 . 1 1 82 82 VAL CA C 13 63.385 0.040 . 1 . . . . . 82 Val CA . 19418 1 299 . 1 1 82 82 VAL N N 15 119.428 0.143 . 1 . . . . . 82 Val N . 19418 1 300 . 1 1 83 83 LYS H H 1 8.731 0.011 . 1 . . . . . 83 Lys H . 19418 1 301 . 1 1 83 83 LYS C C 13 177.200 0.000 . 1 . . . . . 83 Lys C . 19418 1 302 . 1 1 83 83 LYS CA C 13 55.571 0.029 . 1 . . . . . 83 Lys CA . 19418 1 303 . 1 1 83 83 LYS N N 15 128.457 0.162 . 1 . . . . . 83 Lys N . 19418 1 304 . 1 1 84 84 GLY H H 1 8.588 0.011 . 1 . . . . . 84 Gly H . 19418 1 305 . 1 1 84 84 GLY C C 13 173.353 0.000 . 1 . . . . . 84 Gly C . 19418 1 306 . 1 1 84 84 GLY CA C 13 46.044 0.036 . 1 . . . . . 84 Gly CA . 19418 1 307 . 1 1 84 84 GLY N N 15 112.492 0.181 . 1 . . . . . 84 Gly N . 19418 1 308 . 1 1 85 85 GLU H H 1 8.374 0.011 . 1 . . . . . 85 Glu H . 19418 1 309 . 1 1 85 85 GLU C C 13 174.792 0.000 . 1 . . . . . 85 Glu C . 19418 1 310 . 1 1 85 85 GLU CA C 13 56.108 0.002 . 1 . . . . . 85 Glu CA . 19418 1 311 . 1 1 85 85 GLU N N 15 121.555 0.145 . 1 . . . . . 85 Glu N . 19418 1 312 . 1 1 86 86 VAL H H 1 9.083 0.014 . 1 . . . . . 86 Val H . 19418 1 313 . 1 1 86 86 VAL C C 13 173.239 0.000 . 1 . . . . . 86 Val C . 19418 1 314 . 1 1 86 86 VAL CA C 13 60.286 0.010 . 1 . . . . . 86 Val CA . 19418 1 315 . 1 1 86 86 VAL N N 15 120.290 0.156 . 1 . . . . . 86 Val N . 19418 1 316 . 1 1 87 87 THR H H 1 9.363 0.011 . 1 . . . . . 87 Thr H . 19418 1 317 . 1 1 87 87 THR C C 13 173.853 0.000 . 1 . . . . . 87 Thr C . 19418 1 318 . 1 1 87 87 THR CA C 13 61.770 0.006 . 1 . . . . . 87 Thr CA . 19418 1 319 . 1 1 87 87 THR N N 15 124.968 0.162 . 1 . . . . . 87 Thr N . 19418 1 320 . 1 1 88 88 ILE H H 1 9.369 0.019 . 1 . . . . . 88 Ile H . 19418 1 321 . 1 1 88 88 ILE C C 13 174.612 0.000 . 1 . . . . . 88 Ile C . 19418 1 322 . 1 1 88 88 ILE CA C 13 58.747 0.018 . 1 . . . . . 88 Ile CA . 19418 1 323 . 1 1 88 88 ILE N N 15 128.123 0.219 . 1 . . . . . 88 Ile N . 19418 1 324 . 1 1 89 89 HIS H H 1 8.682 0.020 . 1 . . . . . 89 His H . 19418 1 325 . 1 1 89 89 HIS C C 13 176.497 0.000 . 1 . . . . . 89 His C . 19418 1 326 . 1 1 89 89 HIS CA C 13 54.561 0.009 . 1 . . . . . 89 His CA . 19418 1 327 . 1 1 89 89 HIS N N 15 128.065 0.149 . 1 . . . . . 89 His N . 19418 1 328 . 1 1 90 90 TYR H H 1 8.442 0.033 . 1 . . . . . 90 Tyr H . 19418 1 329 . 1 1 90 90 TYR C C 13 173.747 0.000 . 1 . . . . . 90 Tyr C . 19418 1 330 . 1 1 90 90 TYR CA C 13 55.674 0.026 . 1 . . . . . 90 Tyr CA . 19418 1 331 . 1 1 90 90 TYR N N 15 121.272 0.173 . 1 . . . . . 90 Tyr N . 19418 1 332 . 1 1 91 91 ASN H H 1 9.318 0.018 . 1 . . . . . 91 Asn H . 19418 1 333 . 1 1 91 91 ASN C C 13 175.222 0.000 . 1 . . . . . 91 Asn C . 19418 1 334 . 1 1 91 91 ASN CA C 13 51.935 0.025 . 1 . . . . . 91 Asn CA . 19418 1 335 . 1 1 91 91 ASN N N 15 116.853 0.171 . 1 . . . . . 91 Asn N . 19418 1 336 . 1 1 92 92 LYS H H 1 9.022 0.021 . 1 . . . . . 92 Lys H . 19418 1 337 . 1 1 92 92 LYS C C 13 176.826 0.000 . 1 . . . . . 92 Lys C . 19418 1 338 . 1 1 92 92 LYS CA C 13 55.140 0.004 . 1 . . . . . 92 Lys CA . 19418 1 339 . 1 1 92 92 LYS N N 15 124.221 0.155 . 1 . . . . . 92 Lys N . 19418 1 340 . 1 1 93 93 LEU H H 1 9.093 0.015 . 1 . . . . . 93 Leu H . 19418 1 341 . 1 1 93 93 LEU CA C 13 55.114 0.000 . 1 . . . . . 93 Leu CA . 19418 1 342 . 1 1 93 93 LEU CB C 13 40.980 0.000 . 1 . . . . . 93 Leu CB . 19418 1 343 . 1 1 93 93 LEU N N 15 127.201 0.170 . 1 . . . . . 93 Leu N . 19418 1 344 . 1 1 94 94 GLN C C 13 175.253 0.000 . 1 . . . . . 94 Gln C . 19418 1 345 . 1 1 94 94 GLN CA C 13 55.712 0.016 . 1 . . . . . 94 Gln CA . 19418 1 346 . 1 1 95 95 ALA H H 1 8.273 0.011 . 1 . . . . . 95 Ala H . 19418 1 347 . 1 1 95 95 ALA C C 13 176.514 0.000 . 1 . . . . . 95 Ala C . 19418 1 348 . 1 1 95 95 ALA CA C 13 51.945 0.013 . 1 . . . . . 95 Ala CA . 19418 1 349 . 1 1 95 95 ALA CB C 13 20.167 0.000 . 1 . . . . . 95 Ala CB . 19418 1 350 . 1 1 95 95 ALA N N 15 124.049 0.199 . 1 . . . . . 95 Ala N . 19418 1 351 . 1 1 96 96 ASP H H 1 8.309 0.017 . 1 . . . . . 96 Asp H . 19418 1 352 . 1 1 96 96 ASP CB C 13 41.800 0.000 . 1 . . . . . 96 Asp CB . 19418 1 353 . 1 1 96 96 ASP N N 15 121.800 0.171 . 1 . . . . . 96 Asp N . 19418 1 354 . 1 1 98 98 LYS H H 1 8.404 0.031 . 1 . . . . . 98 Lys H . 19418 1 355 . 1 1 98 98 LYS C C 13 177.883 0.000 . 1 . . . . . 98 Lys C . 19418 1 356 . 1 1 98 98 LYS CA C 13 57.253 0.084 . 1 . . . . . 98 Lys CA . 19418 1 357 . 1 1 98 98 LYS N N 15 118.130 0.125 . 1 . . . . . 98 Lys N . 19418 1 358 . 1 1 99 99 GLN H H 1 8.016 0.022 . 1 . . . . . 99 Gln H . 19418 1 359 . 1 1 99 99 GLN CA C 13 57.494 0.010 . 1 . . . . . 99 Gln CA . 19418 1 360 . 1 1 99 99 GLN N N 15 119.210 0.164 . 1 . . . . . 99 Gln N . 19418 1 361 . 1 1 100 100 LEU H H 1 8.000 0.014 . 1 . . . . . 100 Leu H . 19418 1 362 . 1 1 100 100 LEU CA C 13 57.207 0.000 . 1 . . . . . 100 Leu CA . 19418 1 363 . 1 1 100 100 LEU N N 15 120.154 0.191 . 1 . . . . . 100 Leu N . 19418 1 364 . 1 1 101 101 GLU H H 1 7.875 0.010 . 1 . . . . . 101 Glu H . 19418 1 365 . 1 1 101 101 GLU C C 13 178.605 0.000 . 1 . . . . . 101 Glu C . 19418 1 366 . 1 1 101 101 GLU CA C 13 58.590 0.029 . 1 . . . . . 101 Glu CA . 19418 1 367 . 1 1 101 101 GLU N N 15 117.991 0.164 . 1 . . . . . 101 Glu N . 19418 1 368 . 1 1 102 102 VAL H H 1 7.501 0.012 . 1 . . . . . 102 Val H . 19418 1 369 . 1 1 102 102 VAL C C 13 177.913 0.000 . 1 . . . . . 102 Val C . 19418 1 370 . 1 1 102 102 VAL CA C 13 64.612 0.007 . 1 . . . . . 102 Val CA . 19418 1 371 . 1 1 102 102 VAL N N 15 118.317 0.195 . 1 . . . . . 102 Val N . 19418 1 372 . 1 1 103 103 LEU H H 1 7.803 0.011 . 1 . . . . . 103 Leu H . 19418 1 373 . 1 1 103 103 LEU C C 13 178.057 0.000 . 1 . . . . . 103 Leu C . 19418 1 374 . 1 1 103 103 LEU CA C 13 56.932 0.010 . 1 . . . . . 103 Leu CA . 19418 1 375 . 1 1 103 103 LEU N N 15 121.498 0.203 . 1 . . . . . 103 Leu N . 19418 1 376 . 1 1 104 104 PHE H H 1 8.034 0.013 . 1 . . . . . 104 Phe H . 19418 1 377 . 1 1 104 104 PHE CA C 13 57.385 0.000 . 1 . . . . . 104 Phe CA . 19418 1 378 . 1 1 104 104 PHE N N 15 115.362 0.244 . 1 . . . . . 104 Phe N . 19418 1 379 . 1 1 105 105 GLN C C 13 175.377 0.000 . 1 . . . . . 105 Gln C . 19418 1 380 . 1 1 105 105 GLN CA C 13 56.183 0.000 . 1 . . . . . 105 Gln CA . 19418 1 381 . 1 1 106 106 GLY H H 1 8.022 0.024 . 1 . . . . . 106 Gly H . 19418 1 382 . 1 1 106 106 GLY CA C 13 45.200 0.000 . 1 . . . . . 106 Gly CA . 19418 1 383 . 1 1 106 106 GLY N N 15 108.466 0.166 . 1 . . . . . 106 Gly N . 19418 1 384 . 1 1 107 107 PRO C C 13 178.368 0.000 . 1 . . . . . 107 Pro C . 19418 1 385 . 1 1 107 107 PRO CA C 13 62.914 0.000 . 1 . . . . . 107 Pro CA . 19418 1 386 . 1 1 108 108 VAL H H 1 8.377 0.013 . 1 . . . . . 108 Val H . 19418 1 387 . 1 1 108 108 VAL C C 13 176.433 0.000 . 1 . . . . . 108 Val C . 19418 1 388 . 1 1 108 108 VAL CA C 13 64.168 0.033 . 1 . . . . . 108 Val CA . 19418 1 389 . 1 1 108 108 VAL N N 15 119.855 0.180 . 1 . . . . . 108 Val N . 19418 1 390 . 1 1 109 109 TYR H H 1 7.515 0.014 . 1 . . . . . 109 Tyr H . 19418 1 391 . 1 1 109 109 TYR C C 13 177.281 0.000 . 1 . . . . . 109 Tyr C . 19418 1 392 . 1 1 109 109 TYR CA C 13 58.045 0.041 . 1 . . . . . 109 Tyr CA . 19418 1 393 . 1 1 109 109 TYR N N 15 117.660 0.224 . 1 . . . . . 109 Tyr N . 19418 1 394 . 1 1 110 110 GLY H H 1 7.872 0.014 . 1 . . . . . 110 Gly H . 19418 1 395 . 1 1 110 110 GLY C C 13 173.425 0.000 . 1 . . . . . 110 Gly C . 19418 1 396 . 1 1 110 110 GLY CA C 13 45.238 0.093 . 1 . . . . . 110 Gly CA . 19418 1 397 . 1 1 110 110 GLY N N 15 108.931 0.187 . 1 . . . . . 110 Gly N . 19418 1 398 . 1 1 111 111 ILE H H 1 7.515 0.011 . 1 . . . . . 111 Ile H . 19418 1 399 . 1 1 111 111 ILE C C 13 176.054 0.000 . 1 . . . . . 111 Ile C . 19418 1 400 . 1 1 111 111 ILE CA C 13 61.154 0.015 . 1 . . . . . 111 Ile CA . 19418 1 401 . 1 1 111 111 ILE N N 15 119.580 0.157 . 1 . . . . . 111 Ile N . 19418 1 402 . 1 1 112 112 GLU H H 1 8.563 0.012 . 1 . . . . . 112 Glu H . 19418 1 403 . 1 1 112 112 GLU C C 13 175.630 0.000 . 1 . . . . . 112 Glu C . 19418 1 404 . 1 1 112 112 GLU CA C 13 56.756 0.043 . 1 . . . . . 112 Glu CA . 19418 1 405 . 1 1 112 112 GLU N N 15 125.639 0.166 . 1 . . . . . 112 Glu N . 19418 1 406 . 1 1 113 113 SER H H 1 8.480 0.013 . 1 . . . . . 113 Ser H . 19418 1 407 . 1 1 113 113 SER C C 13 173.641 0.000 . 1 . . . . . 113 Ser C . 19418 1 408 . 1 1 113 113 SER CA C 13 57.156 0.044 . 1 . . . . . 113 Ser CA . 19418 1 409 . 1 1 113 113 SER N N 15 119.162 0.131 . 1 . . . . . 113 Ser N . 19418 1 410 . 1 1 114 114 VAL H H 1 8.644 0.015 . 1 . . . . . 114 Val H . 19418 1 411 . 1 1 114 114 VAL C C 13 174.292 0.000 . 1 . . . . . 114 Val C . 19418 1 412 . 1 1 114 114 VAL CA C 13 60.625 0.007 . 1 . . . . . 114 Val CA . 19418 1 413 . 1 1 114 114 VAL N N 15 118.400 0.286 . 1 . . . . . 114 Val N . 19418 1 414 . 1 1 115 115 LYS H H 1 8.510 0.011 . 1 . . . . . 115 Lys H . 19418 1 415 . 1 1 115 115 LYS C C 13 175.211 0.000 . 1 . . . . . 115 Lys C . 19418 1 416 . 1 1 115 115 LYS CA C 13 57.178 0.019 . 1 . . . . . 115 Lys CA . 19418 1 417 . 1 1 115 115 LYS N N 15 127.416 0.142 . 1 . . . . . 115 Lys N . 19418 1 418 . 1 1 116 116 ILE H H 1 9.168 0.018 . 1 . . . . . 116 Ile H . 19418 1 419 . 1 1 116 116 ILE CA C 13 62.236 0.000 . 1 . . . . . 116 Ile CA . 19418 1 420 . 1 1 116 116 ILE N N 15 125.304 0.164 . 1 . . . . . 116 Ile N . 19418 1 stop_ save_