data_51871 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51871 _Entry.Title ; 1H, 13C, and 15N backbone NMR resonance assignments of TANGO1 (30-139) from Drosophila melanogaster ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-07 _Entry.Accession_date 2023-03-07 _Entry.Last_release_date 2023-03-07 _Entry.Original_release_date 2023-03-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Oliver Arnolds . . . . 51871 2 Raphael Stoll . . . . 51871 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ruhr University of Bochum' . 51871 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51871 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 327 51871 '15N chemical shifts' 108 51871 '1H chemical shifts' 316 51871 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 3 . . 2023-05-07 2023-03-07 update BMRB 'update entry citation' 51871 2 . . 2023-04-19 2023-03-07 update author 'update entry citation' 51871 1 . . 2023-03-08 2023-03-07 original author 'original release' 51871 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51871 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37080980 _Citation.DOI 10.1038/s41467-023-37705-4 _Citation.Full_citation . _Citation.Title ; Characterization of a fold in TANGO1 evolved from SH3 domains for the export of bulky cargos ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2273 _Citation.Page_last 2273 _Citation.Year 2023 _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 Oliver Arnolds . . . . 51871 1 2 Raphael Stoll . . . . 51871 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51871 _Assembly.ID 1 _Assembly.Name TD-CBD _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 12115.1615 _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 'TANGO DROME' 1 $entity_1 . . yes native no no . . . 51871 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 51871 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51871 _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 ; MTLTWAATLSDKRLCADPKC EQIISMGIAKITYAIGGEGL ISFKINSPIRVLSKSAGSNM QLWGVDINGRRGYANKDFIM EKKILVRDKDLLYEVPVVGP GSPVQSVETPV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq M29-V139 _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 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12115.1615 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51871 1 2 . THR . 51871 1 3 . LEU . 51871 1 4 . THR . 51871 1 5 . TRP . 51871 1 6 . ALA . 51871 1 7 . ALA . 51871 1 8 . THR . 51871 1 9 . LEU . 51871 1 10 . SER . 51871 1 11 . ASP . 51871 1 12 . LYS . 51871 1 13 . ARG . 51871 1 14 . LEU . 51871 1 15 . CYS . 51871 1 16 . ALA . 51871 1 17 . ASP . 51871 1 18 . PRO . 51871 1 19 . LYS . 51871 1 20 . CYS . 51871 1 21 . GLU . 51871 1 22 . GLN . 51871 1 23 . ILE . 51871 1 24 . ILE . 51871 1 25 . SER . 51871 1 26 . MET . 51871 1 27 . GLY . 51871 1 28 . ILE . 51871 1 29 . ALA . 51871 1 30 . LYS . 51871 1 31 . ILE . 51871 1 32 . THR . 51871 1 33 . TYR . 51871 1 34 . ALA . 51871 1 35 . ILE . 51871 1 36 . GLY . 51871 1 37 . GLY . 51871 1 38 . GLU . 51871 1 39 . GLY . 51871 1 40 . LEU . 51871 1 41 . ILE . 51871 1 42 . SER . 51871 1 43 . PHE . 51871 1 44 . LYS . 51871 1 45 . ILE . 51871 1 46 . ASN . 51871 1 47 . SER . 51871 1 48 . PRO . 51871 1 49 . ILE . 51871 1 50 . ARG . 51871 1 51 . VAL . 51871 1 52 . LEU . 51871 1 53 . SER . 51871 1 54 . LYS . 51871 1 55 . SER . 51871 1 56 . ALA . 51871 1 57 . GLY . 51871 1 58 . SER . 51871 1 59 . ASN . 51871 1 60 . MET . 51871 1 61 . GLN . 51871 1 62 . LEU . 51871 1 63 . TRP . 51871 1 64 . GLY . 51871 1 65 . VAL . 51871 1 66 . ASP . 51871 1 67 . ILE . 51871 1 68 . ASN . 51871 1 69 . GLY . 51871 1 70 . ARG . 51871 1 71 . ARG . 51871 1 72 . GLY . 51871 1 73 . TYR . 51871 1 74 . ALA . 51871 1 75 . ASN . 51871 1 76 . LYS . 51871 1 77 . ASP . 51871 1 78 . PHE . 51871 1 79 . ILE . 51871 1 80 . MET . 51871 1 81 . GLU . 51871 1 82 . LYS . 51871 1 83 . LYS . 51871 1 84 . ILE . 51871 1 85 . LEU . 51871 1 86 . VAL . 51871 1 87 . ARG . 51871 1 88 . ASP . 51871 1 89 . LYS . 51871 1 90 . ASP . 51871 1 91 . LEU . 51871 1 92 . LEU . 51871 1 93 . TYR . 51871 1 94 . GLU . 51871 1 95 . VAL . 51871 1 96 . PRO . 51871 1 97 . VAL . 51871 1 98 . VAL . 51871 1 99 . GLY . 51871 1 100 . PRO . 51871 1 101 . GLY . 51871 1 102 . SER . 51871 1 103 . PRO . 51871 1 104 . VAL . 51871 1 105 . GLN . 51871 1 106 . SER . 51871 1 107 . VAL . 51871 1 108 . GLU . 51871 1 109 . THR . 51871 1 110 . PRO . 51871 1 111 . VAL . 51871 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51871 1 . THR 2 2 51871 1 . LEU 3 3 51871 1 . THR 4 4 51871 1 . TRP 5 5 51871 1 . ALA 6 6 51871 1 . ALA 7 7 51871 1 . THR 8 8 51871 1 . LEU 9 9 51871 1 . SER 10 10 51871 1 . ASP 11 11 51871 1 . LYS 12 12 51871 1 . ARG 13 13 51871 1 . LEU 14 14 51871 1 . CYS 15 15 51871 1 . ALA 16 16 51871 1 . ASP 17 17 51871 1 . PRO 18 18 51871 1 . LYS 19 19 51871 1 . CYS 20 20 51871 1 . GLU 21 21 51871 1 . GLN 22 22 51871 1 . ILE 23 23 51871 1 . ILE 24 24 51871 1 . SER 25 25 51871 1 . MET 26 26 51871 1 . GLY 27 27 51871 1 . ILE 28 28 51871 1 . ALA 29 29 51871 1 . LYS 30 30 51871 1 . ILE 31 31 51871 1 . THR 32 32 51871 1 . TYR 33 33 51871 1 . ALA 34 34 51871 1 . ILE 35 35 51871 1 . GLY 36 36 51871 1 . GLY 37 37 51871 1 . GLU 38 38 51871 1 . GLY 39 39 51871 1 . LEU 40 40 51871 1 . ILE 41 41 51871 1 . SER 42 42 51871 1 . PHE 43 43 51871 1 . LYS 44 44 51871 1 . ILE 45 45 51871 1 . ASN 46 46 51871 1 . SER 47 47 51871 1 . PRO 48 48 51871 1 . ILE 49 49 51871 1 . ARG 50 50 51871 1 . VAL 51 51 51871 1 . LEU 52 52 51871 1 . SER 53 53 51871 1 . LYS 54 54 51871 1 . SER 55 55 51871 1 . ALA 56 56 51871 1 . GLY 57 57 51871 1 . SER 58 58 51871 1 . ASN 59 59 51871 1 . MET 60 60 51871 1 . GLN 61 61 51871 1 . LEU 62 62 51871 1 . TRP 63 63 51871 1 . GLY 64 64 51871 1 . VAL 65 65 51871 1 . ASP 66 66 51871 1 . ILE 67 67 51871 1 . ASN 68 68 51871 1 . GLY 69 69 51871 1 . ARG 70 70 51871 1 . ARG 71 71 51871 1 . GLY 72 72 51871 1 . TYR 73 73 51871 1 . ALA 74 74 51871 1 . ASN 75 75 51871 1 . LYS 76 76 51871 1 . ASP 77 77 51871 1 . PHE 78 78 51871 1 . ILE 79 79 51871 1 . MET 80 80 51871 1 . GLU 81 81 51871 1 . LYS 82 82 51871 1 . LYS 83 83 51871 1 . ILE 84 84 51871 1 . LEU 85 85 51871 1 . VAL 86 86 51871 1 . ARG 87 87 51871 1 . ASP 88 88 51871 1 . LYS 89 89 51871 1 . ASP 90 90 51871 1 . LEU 91 91 51871 1 . LEU 92 92 51871 1 . TYR 93 93 51871 1 . GLU 94 94 51871 1 . VAL 95 95 51871 1 . PRO 96 96 51871 1 . VAL 97 97 51871 1 . VAL 98 98 51871 1 . GLY 99 99 51871 1 . PRO 100 100 51871 1 . GLY 101 101 51871 1 . SER 102 102 51871 1 . PRO 103 103 51871 1 . VAL 104 104 51871 1 . GLN 105 105 51871 1 . SER 106 106 51871 1 . VAL 107 107 51871 1 . GLU 108 108 51871 1 . THR 109 109 51871 1 . PRO 110 110 51871 1 . VAL 111 111 51871 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 51871 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 51871 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 51871 _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 'M15 pRep4' . . plasmid . . pQE40 . . . 51871 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51871 _Sample.ID 1 _Sample.Name dmTANGO1 _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 TANGO_DROME '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.0000 . . mM . . . . 51871 1 2 'sodium azide' 'natural abundance' . . . . . . 0.0002 . . kg/m3 . . . . 51871 1 3 NaCl 'natural abundance' . . . . . . 137.0000 . . mM . . . . 51871 1 4 KCl 'natural abundance' . . . . . . 2.7000 . . mM . . . . 51871 1 5 Disodiumhydrogenphosphate 'natural abundance' . . . . . . 10.0000 . . mM . . . . 51871 1 6 'Potassium dihydrogen phosphate' 'natural abundance' . . . . . . 1.8000 . . mM . . . . 51871 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 51871 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 166.500 . mM 51871 1 pH 7.400 . pH 51871 1 pressure 1.000 . atm 51871 1 temperature 298.000 . K 51871 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51871 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51871 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51871 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III HD 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51871 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'DRX 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51871 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'AVANCE NEO 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 51871 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 3 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 6 'HNcaCO (H[N[ca[CO]]])' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 8 'hCCcoNH (hC_cacoNH.relayed)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 9 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51871 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51871 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51871 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 51871 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51871 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 51871 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _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 1 '2D 1H-15N HSQC/HMQC' . . . 51871 1 2 '3D HNCA' . . . 51871 1 3 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' . . . 51871 1 4 '3D HNCACB' . . . 51871 1 5 '3D HNCO' . . . 51871 1 6 'HNcaCO (H[N[ca[CO]]])' . . . 51871 1 7 '3D HNCACB' . . . 51871 1 8 'hCCcoNH (hC_cacoNH.relayed)' . . . 51871 1 9 '3D H(CCO)NH' . . . 51871 1 10 '2D 1H-15N HSQC' . . . 51871 1 11 '2D 1H-15N HSQC' . . . 51871 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51871 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 3 3 LEU HA H 1 4.508 . . 1 . . 574 . . 3 LEU HA . 51871 1 2 . 1 . 1 3 3 LEU C C 13 177.767 0.014 . 1 . . 519 . . 3 LEU C . 51871 1 3 . 1 . 1 3 3 LEU CA C 13 55.175 0.06 . 1 . . 516 . . 3 LEU CA . 51871 1 4 . 1 . 1 3 3 LEU CB C 13 42.391 0.026 . 1 . . 515 . . 3 LEU CB . 51871 1 5 . 1 . 1 4 4 THR H H 1 8.297 0.002 . 1 . . 133 . . 4 THR H . 51871 1 6 . 1 . 1 4 4 THR HA H 1 4.324 . . 1 . . 576 . . 4 THR HA . 51871 1 7 . 1 . 1 4 4 THR HG21 H 1 1.193 . . 1 . . 577 . . 4 THR HG21 . 51871 1 8 . 1 . 1 4 4 THR HG22 H 1 1.193 . . 1 . . 577 . . 4 THR HG22 . 51871 1 9 . 1 . 1 4 4 THR HG23 H 1 1.193 . . 1 . . 577 . . 4 THR HG23 . 51871 1 10 . 1 . 1 4 4 THR C C 13 174.339 0.017 . 1 . . 518 . . 4 THR C . 51871 1 11 . 1 . 1 4 4 THR CA C 13 62.319 0.011 . 1 . . 320 . . 4 THR CA . 51871 1 12 . 1 . 1 4 4 THR CB C 13 69.611 0.033 . 1 . . 321 . . 4 THR CB . 51871 1 13 . 1 . 1 4 4 THR CG2 C 13 21.649 . . 1 . . 517 . . 4 THR CG2 . 51871 1 14 . 1 . 1 4 4 THR N N 15 115.257 0.043 . 1 . . 134 . . 4 THR N . 51871 1 15 . 1 . 1 5 5 TRP H H 1 7.675 0.001 . 1 . . 21 . . 5 TRP H . 51871 1 16 . 1 . 1 5 5 TRP HA H 1 4.613 . . 1 . . 575 . . 5 TRP HA . 51871 1 17 . 1 . 1 5 5 TRP C C 13 174.380 . . 1 . . 463 . . 5 TRP C . 51871 1 18 . 1 . 1 5 5 TRP CA C 13 55.930 0.015 . 1 . . 459 . . 5 TRP CA . 51871 1 19 . 1 . 1 5 5 TRP CB C 13 29.651 0.017 . 1 . . 460 . . 5 TRP CB . 51871 1 20 . 1 . 1 5 5 TRP N N 15 120.548 0.03 . 1 . . 22 . . 5 TRP N . 51871 1 21 . 1 . 1 6 6 ALA H H 1 7.905 0.003 . 1 . . 182 . . 6 ALA H . 51871 1 22 . 1 . 1 6 6 ALA HA H 1 4.115 . . 1 . . 578 . . 6 ALA HA . 51871 1 23 . 1 . 1 6 6 ALA HB1 H 1 0.996 . . 1 . . 579 . . 6 ALA HB1 . 51871 1 24 . 1 . 1 6 6 ALA HB2 H 1 0.996 . . 1 . . 579 . . 6 ALA HB2 . 51871 1 25 . 1 . 1 6 6 ALA HB3 H 1 0.996 . . 1 . . 579 . . 6 ALA HB3 . 51871 1 26 . 1 . 1 6 6 ALA C C 13 176.446 0.004 . 1 . . 462 . . 6 ALA C . 51871 1 27 . 1 . 1 6 6 ALA CA C 13 51.817 0.026 . 1 . . 316 . . 6 ALA CA . 51871 1 28 . 1 . 1 6 6 ALA CB C 13 19.088 0.039 . 1 . . 317 . . 6 ALA CB . 51871 1 29 . 1 . 1 6 6 ALA N N 15 123.402 0.137 . 1 . . 183 . . 6 ALA N . 51871 1 30 . 1 . 1 7 7 ALA H H 1 7.716 0.001 . 1 . . 35 . . 7 ALA H . 51871 1 31 . 1 . 1 7 7 ALA HA H 1 4.215 . . 1 . . 580 . . 7 ALA HA . 51871 1 32 . 1 . 1 7 7 ALA HB1 H 1 1.168 . . 1 . . 582 . . 7 ALA HB1 . 51871 1 33 . 1 . 1 7 7 ALA HB2 H 1 1.168 . . 1 . . 582 . . 7 ALA HB2 . 51871 1 34 . 1 . 1 7 7 ALA HB3 H 1 1.168 . . 1 . . 582 . . 7 ALA HB3 . 51871 1 35 . 1 . 1 7 7 ALA C C 13 176.933 0.009 . 1 . . 464 . . 7 ALA C . 51871 1 36 . 1 . 1 7 7 ALA CA C 13 52.403 0.06 . 1 . . 314 . . 7 ALA CA . 51871 1 37 . 1 . 1 7 7 ALA CB C 13 19.421 0.073 . 1 . . 315 . . 7 ALA CB . 51871 1 38 . 1 . 1 7 7 ALA N N 15 123.640 0.115 . 1 . . 36 . . 7 ALA N . 51871 1 39 . 1 . 1 8 8 THR H H 1 7.277 0.001 . 1 . . 107 . . 8 THR H . 51871 1 40 . 1 . 1 8 8 THR HA H 1 4.231 . . 1 . . 581 . . 8 THR HA . 51871 1 41 . 1 . 1 8 8 THR HB H 1 4.014 . . 1 . . 583 . . 8 THR HB . 51871 1 42 . 1 . 1 8 8 THR HG21 H 1 1.209 . . 1 . . 585 . . 8 THR HG21 . 51871 1 43 . 1 . 1 8 8 THR HG22 H 1 1.209 . . 1 . . 585 . . 8 THR HG22 . 51871 1 44 . 1 . 1 8 8 THR HG23 H 1 1.209 . . 1 . . 585 . . 8 THR HG23 . 51871 1 45 . 1 . 1 8 8 THR C C 13 173.547 0.008 . 1 . . 465 . . 8 THR C . 51871 1 46 . 1 . 1 8 8 THR CA C 13 61.038 0.039 . 1 . . 312 . . 8 THR CA . 51871 1 47 . 1 . 1 8 8 THR CB C 13 70.281 0.055 . 1 . . 313 . . 8 THR CB . 51871 1 48 . 1 . 1 8 8 THR N N 15 110.864 0.04 . 1 . . 108 . . 8 THR N . 51871 1 49 . 1 . 1 9 9 LEU H H 1 8.104 0.001 . 1 . . 11 . . 9 LEU H . 51871 1 50 . 1 . 1 9 9 LEU HA H 1 3.924 . . 1 . . 584 . . 9 LEU HA . 51871 1 51 . 1 . 1 9 9 LEU C C 13 178.173 0.006 . 1 . . 466 . . 9 LEU C . 51871 1 52 . 1 . 1 9 9 LEU CA C 13 55.360 0.051 . 1 . . 318 . . 9 LEU CA . 51871 1 53 . 1 . 1 9 9 LEU CB C 13 41.568 0.053 . 1 . . 319 . . 9 LEU CB . 51871 1 54 . 1 . 1 9 9 LEU N N 15 121.845 0.047 . 1 . . 12 . . 9 LEU N . 51871 1 55 . 1 . 1 10 10 SER H H 1 7.961 0.002 . 1 . . 13 . . 10 SER H . 51871 1 56 . 1 . 1 10 10 SER HA H 1 4.175 . . 1 . . 586 . . 10 SER HA . 51871 1 57 . 1 . 1 10 10 SER C C 13 173.059 0.003 . 1 . . 467 . . 10 SER C . 51871 1 58 . 1 . 1 10 10 SER CA C 13 56.399 0.028 . 1 . . 350 . . 10 SER CA . 51871 1 59 . 1 . 1 10 10 SER CB C 13 64.117 0.018 . 1 . . 351 . . 10 SER CB . 51871 1 60 . 1 . 1 10 10 SER N N 15 112.690 0.041 . 1 . . 14 . . 10 SER N . 51871 1 61 . 1 . 1 11 11 ASP H H 1 8.810 0.002 . 1 . . 155 . . 11 ASP H . 51871 1 62 . 1 . 1 11 11 ASP HA H 1 4.564 . . 1 . . 588 . . 11 ASP HA . 51871 1 63 . 1 . 1 11 11 ASP HB2 H 1 2.807 . . 1 . . 590 . . 11 ASP HB2 . 51871 1 64 . 1 . 1 11 11 ASP HB3 H 1 2.807 . . 1 . . 591 . . 11 ASP HB3 . 51871 1 65 . 1 . 1 11 11 ASP C C 13 178.516 0.006 . 1 . . 468 . . 11 ASP C . 51871 1 66 . 1 . 1 11 11 ASP CA C 13 54.193 0.007 . 1 . . 349 . . 11 ASP CA . 51871 1 67 . 1 . 1 11 11 ASP CB C 13 39.649 0.017 . 1 . . 348 . . 11 ASP CB . 51871 1 68 . 1 . 1 11 11 ASP N N 15 115.961 0.05 . 1 . . 156 . . 11 ASP N . 51871 1 69 . 1 . 1 12 12 LYS H H 1 7.727 0.002 . 1 . . 87 . . 12 LYS H . 51871 1 70 . 1 . 1 12 12 LYS HA H 1 5.167 . . 1 . . 589 . . 12 LYS HA . 51871 1 71 . 1 . 1 12 12 LYS HD2 H 1 1.595 . . 1 . . 593 . . 12 LYS HD2 . 51871 1 72 . 1 . 1 12 12 LYS C C 13 173.105 0.001 . 1 . . 469 . . 12 LYS C . 51871 1 73 . 1 . 1 12 12 LYS CA C 13 54.476 0.012 . 1 . . 370 . . 12 LYS CA . 51871 1 74 . 1 . 1 12 12 LYS CB C 13 39.119 0.036 . 1 . . 371 . . 12 LYS CB . 51871 1 75 . 1 . 1 12 12 LYS N N 15 120.658 0.034 . 1 . . 88 . . 12 LYS N . 51871 1 76 . 1 . 1 13 13 ARG H H 1 9.059 0.002 . 1 . . 139 . . 13 ARG H . 51871 1 77 . 1 . 1 13 13 ARG HA H 1 4.652 . . 1 . . 592 . . 13 ARG HA . 51871 1 78 . 1 . 1 13 13 ARG HB2 H 1 1.883 . . 1 . . 595 . . 13 ARG HB2 . 51871 1 79 . 1 . 1 13 13 ARG HG2 H 1 1.511 . . 1 . . 596 . . 13 ARG HG2 . 51871 1 80 . 1 . 1 13 13 ARG C C 13 172.003 0.009 . 1 . . 470 . . 13 ARG C . 51871 1 81 . 1 . 1 13 13 ARG CA C 13 54.474 0.03 . 1 . . 508 . . 13 ARG CA . 51871 1 82 . 1 . 1 13 13 ARG CB C 13 33.890 0.01 . 1 . . 461 . . 13 ARG CB . 51871 1 83 . 1 . 1 13 13 ARG N N 15 116.192 0.028 . 1 . . 140 . . 13 ARG N . 51871 1 84 . 1 . 1 14 14 LEU H H 1 7.290 0.001 . 1 . . 213 . . 14 LEU H . 51871 1 85 . 1 . 1 14 14 LEU HA H 1 5.084 . . 1 . . 594 . . 14 LEU HA . 51871 1 86 . 1 . 1 14 14 LEU C C 13 175.522 0.003 . 1 . . 511 . . 14 LEU C . 51871 1 87 . 1 . 1 14 14 LEU CA C 13 53.887 0.022 . 1 . . 363 . . 14 LEU CA . 51871 1 88 . 1 . 1 14 14 LEU CB C 13 44.529 0.031 . 1 . . 362 . . 14 LEU CB . 51871 1 89 . 1 . 1 14 14 LEU N N 15 122.659 0.034 . 1 . . 214 . . 14 LEU N . 51871 1 90 . 1 . 1 15 15 CYS H H 1 9.643 0.002 . 1 . . 200 . . 15 CYS H . 51871 1 91 . 1 . 1 15 15 CYS HA H 1 5.042 . . 1 . . 597 . . 15 CYS HA . 51871 1 92 . 1 . 1 15 15 CYS HB2 H 1 3.516 . . 2 . . 599 . . 15 CYS HB2 . 51871 1 93 . 1 . 1 15 15 CYS HB3 H 1 3.941 . . 2 . . 600 . . 15 CYS HB3 . 51871 1 94 . 1 . 1 15 15 CYS C C 13 172.448 0.002 . 1 . . 512 . . 15 CYS C . 51871 1 95 . 1 . 1 15 15 CYS CA C 13 54.284 0.039 . 1 . . 361 . . 15 CYS CA . 51871 1 96 . 1 . 1 15 15 CYS CB C 13 47.309 0.008 . 1 . . 360 . . 15 CYS CB . 51871 1 97 . 1 . 1 15 15 CYS N N 15 123.845 0.032 . 1 . . 201 . . 15 CYS N . 51871 1 98 . 1 . 1 16 16 ALA H H 1 9.749 0.002 . 1 . . 105 . . 16 ALA H . 51871 1 99 . 1 . 1 16 16 ALA HA H 1 4.537 . . 1 . . 598 . . 16 ALA HA . 51871 1 100 . 1 . 1 16 16 ALA HB1 H 1 1.328 . . 1 . . 602 . . 16 ALA HB1 . 51871 1 101 . 1 . 1 16 16 ALA HB2 H 1 1.328 . . 1 . . 602 . . 16 ALA HB2 . 51871 1 102 . 1 . 1 16 16 ALA HB3 H 1 1.328 . . 1 . . 602 . . 16 ALA HB3 . 51871 1 103 . 1 . 1 16 16 ALA C C 13 175.821 0.008 . 1 . . 513 . . 16 ALA C . 51871 1 104 . 1 . 1 16 16 ALA CA C 13 52.999 0.012 . 1 . . 384 . . 16 ALA CA . 51871 1 105 . 1 . 1 16 16 ALA CB C 13 19.801 0.024 . 1 . . 385 . . 16 ALA CB . 51871 1 106 . 1 . 1 16 16 ALA N N 15 122.417 0.031 . 1 . . 106 . . 16 ALA N . 51871 1 107 . 1 . 1 17 17 ASP H H 1 8.064 0.001 . 1 . . 198 . . 17 ASP H . 51871 1 108 . 1 . 1 17 17 ASP HA H 1 4.672 . . 1 . . 601 . . 17 ASP HA . 51871 1 109 . 1 . 1 17 17 ASP C C 13 173.433 . . 1 . . 514 . . 17 ASP C . 51871 1 110 . 1 . 1 17 17 ASP CA C 13 51.325 0.006 . 1 . . 510 . . 17 ASP CA . 51871 1 111 . 1 . 1 17 17 ASP CB C 13 42.156 . . 1 . . 509 . . 17 ASP CB . 51871 1 112 . 1 . 1 17 17 ASP N N 15 118.394 0.031 . 1 . . 199 . . 17 ASP N . 51871 1 113 . 1 . 1 18 18 PRO HB2 H 1 2.136 . . 1 . . 605 . . 18 PRO HB2 . 51871 1 114 . 1 . 1 18 18 PRO HG2 H 1 1.304 . . 1 . . 607 . . 18 PRO HG2 . 51871 1 115 . 1 . 1 18 18 PRO HD2 H 1 3.665 . . 1 . . 603 . . 18 PRO HD2 . 51871 1 116 . 1 . 1 18 18 PRO C C 13 176.141 . . 1 . . 426 . . 18 PRO C . 51871 1 117 . 1 . 1 18 18 PRO CA C 13 64.995 0.005 . 1 . . 422 . . 18 PRO CA . 51871 1 118 . 1 . 1 18 18 PRO CB C 13 32.142 . . 1 . . 423 . . 18 PRO CB . 51871 1 119 . 1 . 1 19 19 LYS H H 1 7.430 0.002 . 1 . . 123 . . 19 LYS H . 51871 1 120 . 1 . 1 19 19 LYS HA H 1 4.293 . . 1 . . 604 . . 19 LYS HA . 51871 1 121 . 1 . 1 19 19 LYS HB2 H 1 1.906 . . 1 . . 611 . . 19 LYS HB2 . 51871 1 122 . 1 . 1 19 19 LYS HG2 H 1 1.335 . . 1 . . 609 . . 19 LYS HG2 . 51871 1 123 . 1 . 1 19 19 LYS HD2 H 1 1.642 . . 1 . . 610 . . 19 LYS HD2 . 51871 1 124 . 1 . 1 19 19 LYS C C 13 175.588 0.008 . 1 . . 425 . . 19 LYS C . 51871 1 125 . 1 . 1 19 19 LYS CA C 13 55.031 0.04 . 1 . . 292 . . 19 LYS CA . 51871 1 126 . 1 . 1 19 19 LYS CB C 13 32.434 0.092 . 1 . . 291 . . 19 LYS CB . 51871 1 127 . 1 . 1 19 19 LYS N N 15 111.667 0.035 . 1 . . 124 . . 19 LYS N . 51871 1 128 . 1 . 1 20 20 CYS H H 1 8.022 0.002 . 1 . . 167 . . 20 CYS H . 51871 1 129 . 1 . 1 20 20 CYS HA H 1 4.536 . . 1 . . 608 . . 20 CYS HA . 51871 1 130 . 1 . 1 20 20 CYS HB2 H 1 3.023 . . 2 . . 613 . . 20 CYS HB2 . 51871 1 131 . 1 . 1 20 20 CYS HB3 H 1 3.477 . . 2 . . 614 . . 20 CYS HB3 . 51871 1 132 . 1 . 1 20 20 CYS C C 13 173.485 . . 1 . . 427 . . 20 CYS C . 51871 1 133 . 1 . 1 20 20 CYS CA C 13 57.795 0.022 . 1 . . 289 . . 20 CYS CA . 51871 1 134 . 1 . 1 20 20 CYS CB C 13 44.941 0.086 . 1 . . 290 . . 20 CYS CB . 51871 1 135 . 1 . 1 20 20 CYS N N 15 117.672 0.061 . 1 . . 168 . . 20 CYS N . 51871 1 136 . 1 . 1 21 21 GLU H H 1 9.623 0.002 . 1 . . 31 . . 21 GLU H . 51871 1 137 . 1 . 1 21 21 GLU HA H 1 4.406 . . 1 . . 612 . . 21 GLU HA . 51871 1 138 . 1 . 1 21 21 GLU HB2 H 1 1.691 . . 1 . . 615 . . 21 GLU HB2 . 51871 1 139 . 1 . 1 21 21 GLU C C 13 177.067 0.004 . 1 . . 428 . . 21 GLU C . 51871 1 140 . 1 . 1 21 21 GLU CA C 13 55.818 0.009 . 1 . . 288 . . 21 GLU CA . 51871 1 141 . 1 . 1 21 21 GLU CB C 13 32.220 0.051 . 1 . . 287 . . 21 GLU CB . 51871 1 142 . 1 . 1 21 21 GLU N N 15 117.765 0.034 . 1 . . 32 . . 21 GLU N . 51871 1 143 . 1 . 1 22 22 GLN H H 1 8.899 0.002 . 1 . . 202 . . 22 GLN H . 51871 1 144 . 1 . 1 22 22 GLN HA H 1 4.124 . . 1 . . 565 . . 22 GLN HA . 51871 1 145 . 1 . 1 22 22 GLN HB2 H 1 1.855 . . 1 . . 572 . . 22 GLN HB2 . 51871 1 146 . 1 . 1 22 22 GLN HG2 H 1 2.188 . . 1 . . 571 . . 22 GLN HG2 . 51871 1 147 . 1 . 1 22 22 GLN HE21 H 1 6.774 . . 1 . . 17 . . 22 GLN HE21 . 51871 1 148 . 1 . 1 22 22 GLN HE22 H 1 7.511 . . 1 . . 104 . . 22 GLN HE22 . 51871 1 149 . 1 . 1 22 22 GLN C C 13 175.008 0.017 . 1 . . 429 . . 22 GLN C . 51871 1 150 . 1 . 1 22 22 GLN CA C 13 55.523 0.034 . 1 . . 285 . . 22 GLN CA . 51871 1 151 . 1 . 1 22 22 GLN CB C 13 28.732 0.017 . 1 . . 286 . . 22 GLN CB . 51871 1 152 . 1 . 1 22 22 GLN N N 15 123.401 0.033 . 1 . . 203 . . 22 GLN N . 51871 1 153 . 1 . 1 22 22 GLN NE2 N 15 111.136 0.001 . 1 . . 18 . . 22 GLN NE2 . 51871 1 154 . 1 . 1 23 23 ILE H H 1 8.003 0.001 . 1 . . 67 . . 23 ILE H . 51871 1 155 . 1 . 1 23 23 ILE HA H 1 3.654 . . 1 . . 570 . . 23 ILE HA . 51871 1 156 . 1 . 1 23 23 ILE C C 13 175.049 0.01 . 1 . . 430 . . 23 ILE C . 51871 1 157 . 1 . 1 23 23 ILE CA C 13 62.796 0.072 . 1 . . 283 . . 23 ILE CA . 51871 1 158 . 1 . 1 23 23 ILE CB C 13 38.606 0.017 . 1 . . 284 . . 23 ILE CB . 51871 1 159 . 1 . 1 23 23 ILE N N 15 124.044 0.026 . 1 . . 68 . . 23 ILE N . 51871 1 160 . 1 . 1 24 24 ILE H H 1 8.996 0.002 . 1 . . 119 . . 24 ILE H . 51871 1 161 . 1 . 1 24 24 ILE HA H 1 3.798 . . 1 . . 616 . . 24 ILE HA . 51871 1 162 . 1 . 1 24 24 ILE C C 13 176.541 0.0 . 1 . . 431 . . 24 ILE C . 51871 1 163 . 1 . 1 24 24 ILE CA C 13 63.576 0.038 . 1 . . 281 . . 24 ILE CA . 51871 1 164 . 1 . 1 24 24 ILE CB C 13 40.387 0.014 . 1 . . 282 . . 24 ILE CB . 51871 1 165 . 1 . 1 24 24 ILE N N 15 126.257 0.045 . 1 . . 120 . . 24 ILE N . 51871 1 166 . 1 . 1 25 25 SER H H 1 7.721 0.002 . 1 . . 73 . . 25 SER H . 51871 1 167 . 1 . 1 25 25 SER HA H 1 4.944 . . 1 . . 617 . . 25 SER HA . 51871 1 168 . 1 . 1 25 25 SER HB2 H 1 3.950 . . 1 . . 619 . . 25 SER HB2 . 51871 1 169 . 1 . 1 25 25 SER C C 13 171.656 0.011 . 1 . . 432 . . 25 SER C . 51871 1 170 . 1 . 1 25 25 SER CA C 13 56.595 0.049 . 1 . . 280 . . 25 SER CA . 51871 1 171 . 1 . 1 25 25 SER CB C 13 66.151 0.018 . 1 . . 279 . . 25 SER CB . 51871 1 172 . 1 . 1 25 25 SER N N 15 110.877 0.028 . 1 . . 74 . . 25 SER N . 51871 1 173 . 1 . 1 26 26 MET H H 1 9.014 0.002 . 1 . . 149 . . 26 MET H . 51871 1 174 . 1 . 1 26 26 MET HA H 1 5.413 . . 1 . . 618 . . 26 MET HA . 51871 1 175 . 1 . 1 26 26 MET HG2 H 1 2.561 . . 1 . . 622 . . 26 MET HG2 . 51871 1 176 . 1 . 1 26 26 MET C C 13 176.665 0.004 . 1 . . 433 . . 26 MET C . 51871 1 177 . 1 . 1 26 26 MET CA C 13 53.365 0.033 . 1 . . 278 . . 26 MET CA . 51871 1 178 . 1 . 1 26 26 MET CB C 13 35.555 0.04 . 1 . . 277 . . 26 MET CB . 51871 1 179 . 1 . 1 26 26 MET N N 15 116.162 0.025 . 1 . . 150 . . 26 MET N . 51871 1 180 . 1 . 1 27 27 GLY H H 1 9.355 0.001 . 1 . . 208 . . 27 GLY H . 51871 1 181 . 1 . 1 27 27 GLY HA2 H 1 4.190 . . 2 . . 620 . . 27 GLY HA2 . 51871 1 182 . 1 . 1 27 27 GLY HA3 H 1 4.625 . . 2 . . 621 . . 27 GLY HA3 . 51871 1 183 . 1 . 1 27 27 GLY C C 13 172.235 0.007 . 1 . . 424 . . 27 GLY C . 51871 1 184 . 1 . 1 27 27 GLY CA C 13 45.967 0.024 . 1 . . 276 . . 27 GLY CA . 51871 1 185 . 1 . 1 27 27 GLY N N 15 110.608 0.03 . 1 . . 209 . . 27 GLY N . 51871 1 186 . 1 . 1 28 28 ILE H H 1 8.838 0.002 . 1 . . 5 . . 28 ILE H . 51871 1 187 . 1 . 1 28 28 ILE HA H 1 5.365 . . 1 . . 623 . . 28 ILE HA . 51871 1 188 . 1 . 1 28 28 ILE C C 13 175.123 0.008 . 1 . . 434 . . 28 ILE C . 51871 1 189 . 1 . 1 28 28 ILE CA C 13 58.861 0.014 . 1 . . 368 . . 28 ILE CA . 51871 1 190 . 1 . 1 28 28 ILE CB C 13 43.797 0.016 . 1 . . 369 . . 28 ILE CB . 51871 1 191 . 1 . 1 28 28 ILE N N 15 118.352 0.048 . 1 . . 6 . . 28 ILE N . 51871 1 192 . 1 . 1 29 29 ALA H H 1 8.319 0.002 . 1 . . 141 . . 29 ALA H . 51871 1 193 . 1 . 1 29 29 ALA HA H 1 4.406 . . 1 . . 624 . . 29 ALA HA . 51871 1 194 . 1 . 1 29 29 ALA HB1 H 1 1.652 . . 1 . . 625 . . 29 ALA HB1 . 51871 1 195 . 1 . 1 29 29 ALA HB2 H 1 1.652 . . 1 . . 625 . . 29 ALA HB2 . 51871 1 196 . 1 . 1 29 29 ALA HB3 H 1 1.652 . . 1 . . 625 . . 29 ALA HB3 . 51871 1 197 . 1 . 1 29 29 ALA C C 13 179.092 0.012 . 1 . . 435 . . 29 ALA C . 51871 1 198 . 1 . 1 29 29 ALA CA C 13 52.212 0.023 . 1 . . 367 . . 29 ALA CA . 51871 1 199 . 1 . 1 29 29 ALA CB C 13 21.323 0.033 . 1 . . 366 . . 29 ALA CB . 51871 1 200 . 1 . 1 29 29 ALA N N 15 125.270 0.042 . 1 . . 142 . . 29 ALA N . 51871 1 201 . 1 . 1 30 30 LYS H H 1 9.139 0.002 . 1 . . 137 . . 30 LYS H . 51871 1 202 . 1 . 1 30 30 LYS HA H 1 4.103 . . 1 . . 626 . . 30 LYS HA . 51871 1 203 . 1 . 1 30 30 LYS HB2 H 1 1.942 . . 1 . . 628 . . 30 LYS HB2 . 51871 1 204 . 1 . 1 30 30 LYS C C 13 175.269 0.014 . 1 . . 436 . . 30 LYS C . 51871 1 205 . 1 . 1 30 30 LYS CA C 13 58.339 0.03 . 1 . . 364 . . 30 LYS CA . 51871 1 206 . 1 . 1 30 30 LYS CB C 13 35.211 0.022 . 1 . . 365 . . 30 LYS CB . 51871 1 207 . 1 . 1 30 30 LYS N N 15 123.505 0.034 . 1 . . 138 . . 30 LYS N . 51871 1 208 . 1 . 1 31 31 ILE H H 1 7.230 0.001 . 1 . . 121 . . 31 ILE H . 51871 1 209 . 1 . 1 31 31 ILE HA H 1 4.452 . . 1 . . 627 . . 31 ILE HA . 51871 1 210 . 1 . 1 31 31 ILE C C 13 173.407 0.011 . 1 . . 437 . . 31 ILE C . 51871 1 211 . 1 . 1 31 31 ILE CA C 13 58.599 0.032 . 1 . . 421 . . 31 ILE CA . 51871 1 212 . 1 . 1 31 31 ILE CB C 13 43.648 0.081 . 1 . . 420 . . 31 ILE CB . 51871 1 213 . 1 . 1 31 31 ILE N N 15 108.022 0.041 . 1 . . 122 . . 31 ILE N . 51871 1 214 . 1 . 1 32 32 THR H H 1 8.105 0.002 . 1 . . 548 . . 32 THR H . 51871 1 215 . 1 . 1 32 32 THR HA H 1 4.627 . . 1 . . 629 . . 32 THR HA . 51871 1 216 . 1 . 1 32 32 THR HB H 1 4.055 . . 1 . . 630 . . 32 THR HB . 51871 1 217 . 1 . 1 32 32 THR HG21 H 1 1.191 . . 1 . . 632 . . 32 THR HG21 . 51871 1 218 . 1 . 1 32 32 THR HG22 H 1 1.191 . . 1 . . 632 . . 32 THR HG22 . 51871 1 219 . 1 . 1 32 32 THR HG23 H 1 1.191 . . 1 . . 632 . . 32 THR HG23 . 51871 1 220 . 1 . 1 32 32 THR C C 13 173.093 0.008 . 1 . . 443 . . 32 THR C . 51871 1 221 . 1 . 1 32 32 THR CA C 13 61.892 0.069 . 1 . . 440 . . 32 THR CA . 51871 1 222 . 1 . 1 32 32 THR CB C 13 69.829 0.029 . 1 . . 441 . . 32 THR CB . 51871 1 223 . 1 . 1 32 32 THR CG2 C 13 22.582 . . 1 . . 442 . . 32 THR CG2 . 51871 1 224 . 1 . 1 32 32 THR N N 15 117.254 0.016 . 1 . . 549 . . 32 THR N . 51871 1 225 . 1 . 1 33 33 TYR H H 1 8.433 0.003 . 1 . . 7 . . 33 TYR H . 51871 1 226 . 1 . 1 33 33 TYR HA H 1 4.453 . . 1 . . 631 . . 33 TYR HA . 51871 1 227 . 1 . 1 33 33 TYR HB2 H 1 1.598 . . 2 . . 634 . . 33 TYR HB2 . 51871 1 228 . 1 . 1 33 33 TYR HB3 H 1 2.035 . . 2 . . 635 . . 33 TYR HB3 . 51871 1 229 . 1 . 1 33 33 TYR C C 13 173.280 0.0 . 1 . . 444 . . 33 TYR C . 51871 1 230 . 1 . 1 33 33 TYR CA C 13 57.300 0.025 . 1 . . 310 . . 33 TYR CA . 51871 1 231 . 1 . 1 33 33 TYR CB C 13 40.611 0.061 . 1 . . 311 . . 33 TYR CB . 51871 1 232 . 1 . 1 33 33 TYR N N 15 130.317 0.038 . 1 . . 8 . . 33 TYR N . 51871 1 233 . 1 . 1 34 34 ALA H H 1 8.254 0.002 . 1 . . 85 . . 34 ALA H . 51871 1 234 . 1 . 1 34 34 ALA HA H 1 4.333 . . 1 . . 633 . . 34 ALA HA . 51871 1 235 . 1 . 1 34 34 ALA HB1 H 1 1.132 . . 1 . . 637 . . 34 ALA HB1 . 51871 1 236 . 1 . 1 34 34 ALA HB2 H 1 1.132 . . 1 . . 637 . . 34 ALA HB2 . 51871 1 237 . 1 . 1 34 34 ALA HB3 H 1 1.132 . . 1 . . 637 . . 34 ALA HB3 . 51871 1 238 . 1 . 1 34 34 ALA C C 13 176.782 0.005 . 1 . . 445 . . 34 ALA C . 51871 1 239 . 1 . 1 34 34 ALA CA C 13 51.734 0.027 . 1 . . 308 . . 34 ALA CA . 51871 1 240 . 1 . 1 34 34 ALA CB C 13 20.231 0.034 . 1 . . 309 . . 34 ALA CB . 51871 1 241 . 1 . 1 34 34 ALA N N 15 128.644 0.041 . 1 . . 86 . . 34 ALA N . 51871 1 242 . 1 . 1 35 35 ILE H H 1 6.554 0.002 . 1 . . 186 . . 35 ILE H . 51871 1 243 . 1 . 1 35 35 ILE HA H 1 3.939 . . 1 . . 636 . . 35 ILE HA . 51871 1 244 . 1 . 1 35 35 ILE C C 13 175.870 0.006 . 1 . . 446 . . 35 ILE C . 51871 1 245 . 1 . 1 35 35 ILE CA C 13 61.234 0.057 . 1 . . 307 . . 35 ILE CA . 51871 1 246 . 1 . 1 35 35 ILE CB C 13 38.305 0.042 . 1 . . 306 . . 35 ILE CB . 51871 1 247 . 1 . 1 35 35 ILE N N 15 116.218 0.031 . 1 . . 187 . . 35 ILE N . 51871 1 248 . 1 . 1 36 36 GLY H H 1 7.558 0.002 . 1 . . 194 . . 36 GLY H . 51871 1 249 . 1 . 1 36 36 GLY HA2 H 1 3.837 . . 2 . . 638 . . 36 GLY HA2 . 51871 1 250 . 1 . 1 36 36 GLY HA3 H 1 4.099 . . 2 . . 639 . . 36 GLY HA3 . 51871 1 251 . 1 . 1 36 36 GLY C C 13 173.868 0.005 . 1 . . 447 . . 36 GLY C . 51871 1 252 . 1 . 1 36 36 GLY CA C 13 45.349 0.055 . 1 . . 305 . . 36 GLY CA . 51871 1 253 . 1 . 1 36 36 GLY N N 15 110.349 0.037 . 1 . . 195 . . 36 GLY N . 51871 1 254 . 1 . 1 37 37 GLY H H 1 8.076 0.001 . 1 . . 99 . . 37 GLY H . 51871 1 255 . 1 . 1 37 37 GLY HA2 H 1 4.037 . . 2 . . 640 . . 37 GLY HA2 . 51871 1 256 . 1 . 1 37 37 GLY HA3 H 1 4.208 . . 2 . . 641 . . 37 GLY HA3 . 51871 1 257 . 1 . 1 37 37 GLY C C 13 173.615 0.009 . 1 . . 448 . . 37 GLY C . 51871 1 258 . 1 . 1 37 37 GLY CA C 13 44.642 0.062 . 1 . . 304 . . 37 GLY CA . 51871 1 259 . 1 . 1 37 37 GLY N N 15 109.756 0.053 . 1 . . 100 . . 37 GLY N . 51871 1 260 . 1 . 1 38 38 GLU H H 1 8.677 0.002 . 1 . . 79 . . 38 GLU H . 51871 1 261 . 1 . 1 38 38 GLU HA H 1 4.130 . . 1 . . 642 . . 38 GLU HA . 51871 1 262 . 1 . 1 38 38 GLU C C 13 176.751 0.003 . 1 . . 449 . . 38 GLU C . 51871 1 263 . 1 . 1 38 38 GLU CA C 13 57.943 0.024 . 1 . . 302 . . 38 GLU CA . 51871 1 264 . 1 . 1 38 38 GLU CB C 13 29.223 0.024 . 1 . . 303 . . 38 GLU CB . 51871 1 265 . 1 . 1 38 38 GLU N N 15 121.547 0.03 . 1 . . 80 . . 38 GLU N . 51871 1 266 . 1 . 1 39 39 GLY H H 1 8.764 0.002 . 1 . . 196 . . 39 GLY H . 51871 1 267 . 1 . 1 39 39 GLY HA2 H 1 3.902 . . 2 . . 643 . . 39 GLY HA2 . 51871 1 268 . 1 . 1 39 39 GLY HA3 H 1 4.449 . . 2 . . 644 . . 39 GLY HA3 . 51871 1 269 . 1 . 1 39 39 GLY C C 13 173.624 0.0 . 1 . . 450 . . 39 GLY C . 51871 1 270 . 1 . 1 39 39 GLY CA C 13 46.034 0.02 . 1 . . 301 . . 39 GLY CA . 51871 1 271 . 1 . 1 39 39 GLY N N 15 111.328 0.028 . 1 . . 197 . . 39 GLY N . 51871 1 272 . 1 . 1 40 40 LEU H H 1 7.783 0.002 . 1 . . 51 . . 40 LEU H . 51871 1 273 . 1 . 1 40 40 LEU HA H 1 5.232 . . 1 . . 645 . . 40 LEU HA . 51871 1 274 . 1 . 1 40 40 LEU C C 13 176.400 0.005 . 1 . . 451 . . 40 LEU C . 51871 1 275 . 1 . 1 40 40 LEU CA C 13 53.934 0.022 . 1 . . 299 . . 40 LEU CA . 51871 1 276 . 1 . 1 40 40 LEU CB C 13 41.277 0.017 . 1 . . 300 . . 40 LEU CB . 51871 1 277 . 1 . 1 40 40 LEU N N 15 121.681 0.036 . 1 . . 52 . . 40 LEU N . 51871 1 278 . 1 . 1 41 41 ILE H H 1 7.396 0.001 . 1 . . 49 . . 41 ILE H . 51871 1 279 . 1 . 1 41 41 ILE HA H 1 4.630 . . 1 . . 646 . . 41 ILE HA . 51871 1 280 . 1 . 1 41 41 ILE C C 13 174.260 0.011 . 1 . . 452 . . 41 ILE C . 51871 1 281 . 1 . 1 41 41 ILE CA C 13 60.439 0.02 . 1 . . 298 . . 41 ILE CA . 51871 1 282 . 1 . 1 41 41 ILE CB C 13 40.973 0.041 . 1 . . 297 . . 41 ILE CB . 51871 1 283 . 1 . 1 41 41 ILE N N 15 118.655 0.096 . 1 . . 50 . . 41 ILE N . 51871 1 284 . 1 . 1 42 42 SER H H 1 8.257 0.002 . 1 . . 25 . . 42 SER H . 51871 1 285 . 1 . 1 42 42 SER HA H 1 4.825 . . 1 . . 647 . . 42 SER HA . 51871 1 286 . 1 . 1 42 42 SER HB2 H 1 3.860 . . 1 . . 649 . . 42 SER HB2 . 51871 1 287 . 1 . 1 42 42 SER C C 13 174.308 . . 1 . . 453 . . 42 SER C . 51871 1 288 . 1 . 1 42 42 SER CA C 13 57.672 0.037 . 1 . . 295 . . 42 SER CA . 51871 1 289 . 1 . 1 42 42 SER CB C 13 65.028 0.022 . 1 . . 296 . . 42 SER CB . 51871 1 290 . 1 . 1 42 42 SER N N 15 118.854 0.075 . 1 . . 26 . . 42 SER N . 51871 1 291 . 1 . 1 43 43 PHE H H 1 8.346 0.002 . 1 . . 184 . . 43 PHE H . 51871 1 292 . 1 . 1 43 43 PHE HA H 1 4.994 . . 1 . . 648 . . 43 PHE HA . 51871 1 293 . 1 . 1 43 43 PHE HB2 H 1 2.922 . . 2 . . 651 . . 43 PHE HB2 . 51871 1 294 . 1 . 1 43 43 PHE HB3 H 1 3.461 . . 2 . . 652 . . 43 PHE HB3 . 51871 1 295 . 1 . 1 43 43 PHE C C 13 174.140 0.004 . 1 . . 454 . . 43 PHE C . 51871 1 296 . 1 . 1 43 43 PHE CA C 13 56.058 0.014 . 1 . . 294 . . 43 PHE CA . 51871 1 297 . 1 . 1 43 43 PHE CB C 13 40.405 0.024 . 1 . . 293 . . 43 PHE CB . 51871 1 298 . 1 . 1 43 43 PHE N N 15 115.266 0.033 . 1 . . 185 . . 43 PHE N . 51871 1 299 . 1 . 1 44 44 LYS H H 1 8.350 0.001 . 1 . . 9 . . 44 LYS H . 51871 1 300 . 1 . 1 44 44 LYS HA H 1 4.807 . . 1 . . 650 . . 44 LYS HA . 51871 1 301 . 1 . 1 44 44 LYS C C 13 177.109 0.007 . 1 . . 455 . . 44 LYS C . 51871 1 302 . 1 . 1 44 44 LYS CA C 13 54.700 0.033 . 1 . . 359 . . 44 LYS CA . 51871 1 303 . 1 . 1 44 44 LYS CB C 13 35.178 0.016 . 1 . . 358 . . 44 LYS CB . 51871 1 304 . 1 . 1 44 44 LYS N N 15 119.137 0.055 . 1 . . 10 . . 44 LYS N . 51871 1 305 . 1 . 1 45 45 ILE H H 1 8.610 0.002 . 1 . . 173 . . 45 ILE H . 51871 1 306 . 1 . 1 45 45 ILE HA H 1 3.398 . . 1 . . 653 . . 45 ILE HA . 51871 1 307 . 1 . 1 45 45 ILE C C 13 173.449 0.009 . 1 . . 456 . . 45 ILE C . 51871 1 308 . 1 . 1 45 45 ILE CA C 13 63.453 0.028 . 1 . . 357 . . 45 ILE CA . 51871 1 309 . 1 . 1 45 45 ILE CB C 13 38.293 0.029 . 1 . . 356 . . 45 ILE CB . 51871 1 310 . 1 . 1 45 45 ILE N N 15 125.772 0.023 . 1 . . 174 . . 45 ILE N . 51871 1 311 . 1 . 1 46 46 ASN H H 1 8.520 0.002 . 1 . . 93 . . 46 ASN H . 51871 1 312 . 1 . 1 46 46 ASN HA H 1 4.339 . . 1 . . 563 . . 46 ASN HA . 51871 1 313 . 1 . 1 46 46 ASN HB2 H 1 3.019 . . 2 . . 654 . . 46 ASN HB2 . 51871 1 314 . 1 . 1 46 46 ASN HB3 H 1 3.295 . . 2 . . 655 . . 46 ASN HB3 . 51871 1 315 . 1 . 1 46 46 ASN HD21 H 1 7.648 . . 1 . . 161 . . 46 ASN HD21 . 51871 1 316 . 1 . 1 46 46 ASN HD22 H 1 7.006 . . 1 . . 175 . . 46 ASN HD22 . 51871 1 317 . 1 . 1 46 46 ASN C C 13 174.582 0.008 . 1 . . 457 . . 46 ASN C . 51871 1 318 . 1 . 1 46 46 ASN CA C 13 55.950 0.013 . 1 . . 372 . . 46 ASN CA . 51871 1 319 . 1 . 1 46 46 ASN CB C 13 37.592 0.027 . 1 . . 373 . . 46 ASN CB . 51871 1 320 . 1 . 1 46 46 ASN N N 15 117.592 0.042 . 1 . . 94 . . 46 ASN N . 51871 1 321 . 1 . 1 46 46 ASN ND2 N 15 114.568 0.002 . 1 . . 162 . . 46 ASN ND2 . 51871 1 322 . 1 . 1 47 47 SER H H 1 8.092 0.002 . 1 . . 151 . . 47 SER H . 51871 1 323 . 1 . 1 47 47 SER C C 13 171.629 . . 1 . . 458 . . 47 SER C . 51871 1 324 . 1 . 1 47 47 SER CA C 13 59.118 0.025 . 1 . . 439 . . 47 SER CA . 51871 1 325 . 1 . 1 47 47 SER CB C 13 63.551 . . 1 . . 438 . . 47 SER CB . 51871 1 326 . 1 . 1 47 47 SER N N 15 117.306 0.059 . 1 . . 152 . . 47 SER N . 51871 1 327 . 1 . 1 48 48 PRO HA H 1 4.822 . . 1 . . 656 . . 48 PRO HA . 51871 1 328 . 1 . 1 48 48 PRO C C 13 176.590 . . 1 . . 485 . . 48 PRO C . 51871 1 329 . 1 . 1 48 48 PRO CA C 13 63.037 . . 1 . . 484 . . 48 PRO CA . 51871 1 330 . 1 . 1 48 48 PRO CB C 13 31.984 . . 1 . . 482 . . 48 PRO CB . 51871 1 331 . 1 . 1 49 49 ILE H H 1 8.514 0.002 . 1 . . 217 . . 49 ILE H . 51871 1 332 . 1 . 1 49 49 ILE HA H 1 4.269 . . 1 . . 657 . . 49 ILE HA . 51871 1 333 . 1 . 1 49 49 ILE C C 13 175.521 0.005 . 1 . . 386 . . 49 ILE C . 51871 1 334 . 1 . 1 49 49 ILE CA C 13 60.653 0.021 . 1 . . 225 . . 49 ILE CA . 51871 1 335 . 1 . 1 49 49 ILE CB C 13 42.325 0.027 . 1 . . 224 . . 49 ILE CB . 51871 1 336 . 1 . 1 49 49 ILE N N 15 122.656 0.039 . 1 . . 218 . . 49 ILE N . 51871 1 337 . 1 . 1 50 50 ARG H H 1 8.381 0.001 . 1 . . 131 . . 50 ARG H . 51871 1 338 . 1 . 1 50 50 ARG HA H 1 4.947 . . 1 . . 658 . . 50 ARG HA . 51871 1 339 . 1 . 1 50 50 ARG C C 13 174.759 0.019 . 1 . . 387 . . 50 ARG C . 51871 1 340 . 1 . 1 50 50 ARG CA C 13 55.395 0.039 . 1 . . 222 . . 50 ARG CA . 51871 1 341 . 1 . 1 50 50 ARG CB C 13 31.719 0.002 . 1 . . 223 . . 50 ARG CB . 51871 1 342 . 1 . 1 50 50 ARG N N 15 126.259 0.04 . 1 . . 132 . . 50 ARG N . 51871 1 343 . 1 . 1 51 51 VAL H H 1 9.143 0.002 . 1 . . 135 . . 51 VAL H . 51871 1 344 . 1 . 1 51 51 VAL HA H 1 4.341 . . 1 . . 659 . . 51 VAL HA . 51871 1 345 . 1 . 1 51 51 VAL C C 13 174.724 . . 1 . . 486 . . 51 VAL C . 51871 1 346 . 1 . 1 51 51 VAL CA C 13 63.308 0.011 . 1 . . 221 . . 51 VAL CA . 51871 1 347 . 1 . 1 51 51 VAL CB C 13 31.261 0.042 . 1 . . 483 . . 51 VAL CB . 51871 1 348 . 1 . 1 51 51 VAL N N 15 125.180 0.048 . 1 . . 136 . . 51 VAL N . 51871 1 349 . 1 . 1 52 52 LEU H H 1 8.813 0.003 . 1 . . 1 . . 52 LEU H . 51871 1 350 . 1 . 1 52 52 LEU HA H 1 4.454 . . 1 . . 661 . . 52 LEU HA . 51871 1 351 . 1 . 1 52 52 LEU C C 13 175.033 . . 1 . . 487 . . 52 LEU C . 51871 1 352 . 1 . 1 52 52 LEU CA C 13 54.781 0.035 . 1 . . 275 . . 52 LEU CA . 51871 1 353 . 1 . 1 52 52 LEU CB C 13 44.134 0.02 . 1 . . 274 . . 52 LEU CB . 51871 1 354 . 1 . 1 52 52 LEU N N 15 129.279 0.047 . 1 . . 2 . . 52 LEU N . 51871 1 355 . 1 . 1 53 53 SER H H 1 8.054 0.002 . 1 . . 129 . . 53 SER H . 51871 1 356 . 1 . 1 53 53 SER HA H 1 4.836 . . 1 . . 660 . . 53 SER HA . 51871 1 357 . 1 . 1 53 53 SER HB2 H 1 3.966 . . 2 . . 662 . . 53 SER HB2 . 51871 1 358 . 1 . 1 53 53 SER HB3 H 1 4.166 . . 2 . . 663 . . 53 SER HB3 . 51871 1 359 . 1 . 1 53 53 SER C C 13 173.541 0.013 . 1 . . 388 . . 53 SER C . 51871 1 360 . 1 . 1 53 53 SER CA C 13 58.003 0.049 . 1 . . 272 . . 53 SER CA . 51871 1 361 . 1 . 1 53 53 SER CB C 13 66.656 0.009 . 1 . . 273 . . 53 SER CB . 51871 1 362 . 1 . 1 53 53 SER N N 15 109.540 0.04 . 1 . . 130 . . 53 SER N . 51871 1 363 . 1 . 1 54 54 LYS H H 1 9.606 0.003 . 1 . . 109 . . 54 LYS H . 51871 1 364 . 1 . 1 54 54 LYS HA H 1 4.612 . . 1 . . 664 . . 54 LYS HA . 51871 1 365 . 1 . 1 54 54 LYS C C 13 178.531 0.008 . 1 . . 488 . . 54 LYS C . 51871 1 366 . 1 . 1 54 54 LYS CA C 13 55.286 0.04 . 1 . . 271 . . 54 LYS CA . 51871 1 367 . 1 . 1 54 54 LYS CB C 13 34.107 0.008 . 1 . . 270 . . 54 LYS CB . 51871 1 368 . 1 . 1 54 54 LYS N N 15 121.409 0.037 . 1 . . 110 . . 54 LYS N . 51871 1 369 . 1 . 1 55 55 SER H H 1 7.800 0.002 . 1 . . 43 . . 55 SER H . 51871 1 370 . 1 . 1 55 55 SER HB2 H 1 3.984 . . 2 . . 665 . . 55 SER HB2 . 51871 1 371 . 1 . 1 55 55 SER HB3 H 1 4.342 . . 2 . . 666 . . 55 SER HB3 . 51871 1 372 . 1 . 1 55 55 SER C C 13 173.406 . . 1 . . 489 . . 55 SER C . 51871 1 373 . 1 . 1 55 55 SER CA C 13 61.882 0.023 . 1 . . 269 . . 55 SER CA . 51871 1 374 . 1 . 1 55 55 SER CB C 13 63.362 0.016 . 1 . . 268 . . 55 SER CB . 51871 1 375 . 1 . 1 55 55 SER N N 15 119.577 0.046 . 1 . . 44 . . 55 SER N . 51871 1 376 . 1 . 1 56 56 ALA H H 1 8.778 0.002 . 1 . . 91 . . 56 ALA H . 51871 1 377 . 1 . 1 56 56 ALA HA H 1 4.337 . . 1 . . 667 . . 56 ALA HA . 51871 1 378 . 1 . 1 56 56 ALA C C 13 175.677 0.007 . 1 . . 390 . . 56 ALA C . 51871 1 379 . 1 . 1 56 56 ALA CA C 13 52.208 0.031 . 1 . . 266 . . 56 ALA CA . 51871 1 380 . 1 . 1 56 56 ALA CB C 13 22.895 0.025 . 1 . . 267 . . 56 ALA CB . 51871 1 381 . 1 . 1 56 56 ALA N N 15 124.092 0.049 . 1 . . 92 . . 56 ALA N . 51871 1 382 . 1 . 1 57 57 GLY H H 1 8.644 0.002 . 1 . . 145 . . 57 GLY H . 51871 1 383 . 1 . 1 57 57 GLY HA2 H 1 3.784 . . 2 . . 668 . . 57 GLY HA2 . 51871 1 384 . 1 . 1 57 57 GLY HA3 H 1 4.006 . . 2 . . 669 . . 57 GLY HA3 . 51871 1 385 . 1 . 1 57 57 GLY C C 13 173.798 0.001 . 1 . . 391 . . 57 GLY C . 51871 1 386 . 1 . 1 57 57 GLY CA C 13 46.220 0.017 . 1 . . 265 . . 57 GLY CA . 51871 1 387 . 1 . 1 57 57 GLY N N 15 104.341 0.03 . 1 . . 146 . . 57 GLY N . 51871 1 388 . 1 . 1 58 58 SER H H 1 8.956 0.002 . 1 . . 47 . . 58 SER H . 51871 1 389 . 1 . 1 58 58 SER C C 13 175.727 0.006 . 1 . . 392 . . 58 SER C . 51871 1 390 . 1 . 1 58 58 SER CA C 13 60.301 0.028 . 1 . . 263 . . 58 SER CA . 51871 1 391 . 1 . 1 58 58 SER CB C 13 63.500 0.016 . 1 . . 264 . . 58 SER CB . 51871 1 392 . 1 . 1 58 58 SER N N 15 117.837 0.034 . 1 . . 48 . . 58 SER N . 51871 1 393 . 1 . 1 59 59 ASN H H 1 8.664 0.002 . 1 . . 53 . . 59 ASN H . 51871 1 394 . 1 . 1 59 59 ASN HA H 1 5.144 . . 1 . . 564 . . 59 ASN HA . 51871 1 395 . 1 . 1 59 59 ASN HD21 H 1 8.244 . . 1 . . 147 . . 59 ASN HD21 . 51871 1 396 . 1 . 1 59 59 ASN HD22 H 1 7.259 . . 1 . . 193 . . 59 ASN HD22 . 51871 1 397 . 1 . 1 59 59 ASN C C 13 176.323 0.009 . 1 . . 393 . . 59 ASN C . 51871 1 398 . 1 . 1 59 59 ASN CA C 13 51.833 0.076 . 1 . . 261 . . 59 ASN CA . 51871 1 399 . 1 . 1 59 59 ASN CB C 13 37.439 0.013 . 1 . . 262 . . 59 ASN CB . 51871 1 400 . 1 . 1 59 59 ASN N N 15 119.393 0.03 . 1 . . 54 . . 59 ASN N . 51871 1 401 . 1 . 1 59 59 ASN ND2 N 15 112.810 0.004 . 1 . . 148 . . 59 ASN ND2 . 51871 1 402 . 1 . 1 60 60 MET H H 1 9.157 0.003 . 1 . . 215 . . 60 MET H . 51871 1 403 . 1 . 1 60 60 MET C C 13 176.894 0.008 . 1 . . 394 . . 60 MET C . 51871 1 404 . 1 . 1 60 60 MET CA C 13 55.866 0.034 . 1 . . 260 . . 60 MET CA . 51871 1 405 . 1 . 1 60 60 MET CB C 13 31.846 0.093 . 1 . . 259 . . 60 MET CB . 51871 1 406 . 1 . 1 60 60 MET N N 15 122.618 0.059 . 1 . . 216 . . 60 MET N . 51871 1 407 . 1 . 1 61 61 GLN H H 1 8.362 0.002 . 1 . . 19 . . 61 GLN H . 51871 1 408 . 1 . 1 61 61 GLN HA H 1 3.670 . . 1 . . 566 . . 61 GLN HA . 51871 1 409 . 1 . 1 61 61 GLN HE21 H 1 7.455 . . 1 . . 37 . . 61 GLN HE21 . 51871 1 410 . 1 . 1 61 61 GLN HE22 H 1 6.409 . . 1 . . 101 . . 61 GLN HE22 . 51871 1 411 . 1 . 1 61 61 GLN C C 13 174.312 . . 1 . . 395 . . 61 GLN C . 51871 1 412 . 1 . 1 61 61 GLN CA C 13 56.226 0.019 . 1 . . 257 . . 61 GLN CA . 51871 1 413 . 1 . 1 61 61 GLN CB C 13 30.109 0.029 . 1 . . 258 . . 61 GLN CB . 51871 1 414 . 1 . 1 61 61 GLN N N 15 120.947 0.049 . 1 . . 20 . . 61 GLN N . 51871 1 415 . 1 . 1 61 61 GLN NE2 N 15 114.087 0.002 . 1 . . 38 . . 61 GLN NE2 . 51871 1 416 . 1 . 1 62 62 LEU H H 1 6.168 0.002 . 1 . . 163 . . 62 LEU H . 51871 1 417 . 1 . 1 62 62 LEU HA H 1 4.923 . . 1 . . 671 . . 62 LEU HA . 51871 1 418 . 1 . 1 62 62 LEU C C 13 176.001 0.003 . 1 . . 396 . . 62 LEU C . 51871 1 419 . 1 . 1 62 62 LEU CA C 13 53.314 0.026 . 1 . . 256 . . 62 LEU CA . 51871 1 420 . 1 . 1 62 62 LEU CB C 13 44.325 0.038 . 1 . . 255 . . 62 LEU CB . 51871 1 421 . 1 . 1 62 62 LEU N N 15 111.601 0.042 . 1 . . 164 . . 62 LEU N . 51871 1 422 . 1 . 1 63 63 TRP H H 1 9.237 0.002 . 1 . . 29 . . 63 TRP H . 51871 1 423 . 1 . 1 63 63 TRP HA H 1 5.480 . . 1 . . 670 . . 63 TRP HA . 51871 1 424 . 1 . 1 63 63 TRP HB2 H 1 2.759 . . 2 . . 672 . . 63 TRP HB2 . 51871 1 425 . 1 . 1 63 63 TRP HB3 H 1 3.513 . . 2 . . 673 . . 63 TRP HB3 . 51871 1 426 . 1 . 1 63 63 TRP C C 13 176.240 . . 1 . . 397 . . 63 TRP C . 51871 1 427 . 1 . 1 63 63 TRP CA C 13 53.345 0.051 . 1 . . 253 . . 63 TRP CA . 51871 1 428 . 1 . 1 63 63 TRP CB C 13 33.406 0.051 . 1 . . 254 . . 63 TRP CB . 51871 1 429 . 1 . 1 63 63 TRP N N 15 120.010 0.04 . 1 . . 30 . . 63 TRP N . 51871 1 430 . 1 . 1 64 64 GLY H H 1 8.935 0.001 . 1 . . 83 . . 64 GLY H . 51871 1 431 . 1 . 1 64 64 GLY HA2 H 1 3.511 . . 2 . . 674 . . 64 GLY HA2 . 51871 1 432 . 1 . 1 64 64 GLY HA3 H 1 4.220 . . 2 . . 675 . . 64 GLY HA3 . 51871 1 433 . 1 . 1 64 64 GLY C C 13 174.366 0.009 . 1 . . 398 . . 64 GLY C . 51871 1 434 . 1 . 1 64 64 GLY CA C 13 45.563 0.025 . 1 . . 252 . . 64 GLY CA . 51871 1 435 . 1 . 1 64 64 GLY N N 15 112.541 0.031 . 1 . . 84 . . 64 GLY N . 51871 1 436 . 1 . 1 65 65 VAL H H 1 8.809 0.002 . 1 . . 176 . . 65 VAL H . 51871 1 437 . 1 . 1 65 65 VAL HA H 1 5.548 . . 1 . . 587 . . 65 VAL HA . 51871 1 438 . 1 . 1 65 65 VAL HB H 1 1.982 . . 1 . . 677 . . 65 VAL HB . 51871 1 439 . 1 . 1 65 65 VAL HG11 H 1 0.603 . . 2 . . 678 . . 65 VAL HG11 . 51871 1 440 . 1 . 1 65 65 VAL HG12 H 1 0.603 . . 2 . . 678 . . 65 VAL HG12 . 51871 1 441 . 1 . 1 65 65 VAL HG13 H 1 0.603 . . 2 . . 678 . . 65 VAL HG13 . 51871 1 442 . 1 . 1 65 65 VAL HG21 H 1 0.765 . . 2 . . 679 . . 65 VAL HG21 . 51871 1 443 . 1 . 1 65 65 VAL HG22 H 1 0.765 . . 2 . . 679 . . 65 VAL HG22 . 51871 1 444 . 1 . 1 65 65 VAL HG23 H 1 0.765 . . 2 . . 679 . . 65 VAL HG23 . 51871 1 445 . 1 . 1 65 65 VAL C C 13 173.645 0.009 . 1 . . 399 . . 65 VAL C . 51871 1 446 . 1 . 1 65 65 VAL CA C 13 58.507 0.037 . 1 . . 251 . . 65 VAL CA . 51871 1 447 . 1 . 1 65 65 VAL CB C 13 36.862 0.036 . 1 . . 250 . . 65 VAL CB . 51871 1 448 . 1 . 1 65 65 VAL CG1 C 13 22.580 . . 2 . . 417 . . 65 VAL CG1 . 51871 1 449 . 1 . 1 65 65 VAL CG2 C 13 18.483 . . 2 . . 418 . . 65 VAL CG2 . 51871 1 450 . 1 . 1 65 65 VAL N N 15 116.430 0.067 . 1 . . 177 . . 65 VAL N . 51871 1 451 . 1 . 1 66 66 ASP H H 1 8.915 0.002 . 1 . . 75 . . 66 ASP H . 51871 1 452 . 1 . 1 66 66 ASP HA H 1 5.278 . . 1 . . 676 . . 66 ASP HA . 51871 1 453 . 1 . 1 66 66 ASP HB2 H 1 2.336 . . 2 . . 681 . . 66 ASP HB2 . 51871 1 454 . 1 . 1 66 66 ASP HB3 H 1 2.643 . . 2 . . 682 . . 66 ASP HB3 . 51871 1 455 . 1 . 1 66 66 ASP C C 13 176.602 0.001 . 1 . . 400 . . 66 ASP C . 51871 1 456 . 1 . 1 66 66 ASP CA C 13 52.914 0.006 . 1 . . 249 . . 66 ASP CA . 51871 1 457 . 1 . 1 66 66 ASP CB C 13 45.338 0.016 . 1 . . 248 . . 66 ASP CB . 51871 1 458 . 1 . 1 66 66 ASP N N 15 121.133 0.032 . 1 . . 76 . . 66 ASP N . 51871 1 459 . 1 . 1 67 67 ILE H H 1 9.124 0.002 . 1 . . 143 . . 67 ILE H . 51871 1 460 . 1 . 1 67 67 ILE HA H 1 4.500 . . 1 . . 680 . . 67 ILE HA . 51871 1 461 . 1 . 1 67 67 ILE C C 13 176.186 0.008 . 1 . . 401 . . 67 ILE C . 51871 1 462 . 1 . 1 67 67 ILE CA C 13 60.731 0.013 . 1 . . 246 . . 67 ILE CA . 51871 1 463 . 1 . 1 67 67 ILE CB C 13 38.925 0.028 . 1 . . 247 . . 67 ILE CB . 51871 1 464 . 1 . 1 67 67 ILE N N 15 126.229 0.027 . 1 . . 144 . . 67 ILE N . 51871 1 465 . 1 . 1 68 68 ASN H H 1 9.327 0.003 . 1 . . 178 . . 68 ASN H . 51871 1 466 . 1 . 1 68 68 ASN HA H 1 4.452 . . 1 . . 569 . . 68 ASN HA . 51871 1 467 . 1 . 1 68 68 ASN HB2 H 1 2.846 . . 2 . . 683 . . 68 ASN HB2 . 51871 1 468 . 1 . 1 68 68 ASN HB3 H 1 3.231 . . 2 . . 684 . . 68 ASN HB3 . 51871 1 469 . 1 . 1 68 68 ASN HD21 H 1 6.913 . . 1 . . 57 . . 68 ASN HD21 . 51871 1 470 . 1 . 1 68 68 ASN HD22 H 1 7.709 . . 1 . . 212 . . 68 ASN HD22 . 51871 1 471 . 1 . 1 68 68 ASN C C 13 174.813 0.009 . 1 . . 402 . . 68 ASN C . 51871 1 472 . 1 . 1 68 68 ASN CA C 13 54.366 0.038 . 1 . . 244 . . 68 ASN CA . 51871 1 473 . 1 . 1 68 68 ASN CB C 13 38.218 0.034 . 1 . . 245 . . 68 ASN CB . 51871 1 474 . 1 . 1 68 68 ASN N N 15 125.627 0.077 . 1 . . 179 . . 68 ASN N . 51871 1 475 . 1 . 1 68 68 ASN ND2 N 15 112.169 0.001 . 1 . . 58 . . 68 ASN ND2 . 51871 1 476 . 1 . 1 69 69 GLY H H 1 8.851 0.002 . 1 . . 210 . . 69 GLY H . 51871 1 477 . 1 . 1 69 69 GLY HA2 H 1 3.851 . . 2 . . 567 . . 69 GLY HA2 . 51871 1 478 . 1 . 1 69 69 GLY HA3 H 1 4.278 . . 2 . . 568 . . 69 GLY HA3 . 51871 1 479 . 1 . 1 69 69 GLY C C 13 174.594 0.005 . 1 . . 403 . . 69 GLY C . 51871 1 480 . 1 . 1 69 69 GLY CA C 13 45.629 0.037 . 1 . . 243 . . 69 GLY CA . 51871 1 481 . 1 . 1 69 69 GLY N N 15 106.406 0.032 . 1 . . 211 . . 69 GLY N . 51871 1 482 . 1 . 1 70 70 ARG H H 1 7.701 0.001 . 1 . . 125 . . 70 ARG H . 51871 1 483 . 1 . 1 70 70 ARG HA H 1 4.518 . . 1 . . 685 . . 70 ARG HA . 51871 1 484 . 1 . 1 70 70 ARG C C 13 174.679 0.003 . 1 . . 404 . . 70 ARG C . 51871 1 485 . 1 . 1 70 70 ARG CA C 13 55.367 0.025 . 1 . . 241 . . 70 ARG CA . 51871 1 486 . 1 . 1 70 70 ARG CB C 13 30.972 0.046 . 1 . . 242 . . 70 ARG CB . 51871 1 487 . 1 . 1 70 70 ARG N N 15 121.795 0.063 . 1 . . 126 . . 70 ARG N . 51871 1 488 . 1 . 1 71 71 ARG H H 1 8.484 0.001 . 1 . . 206 . . 71 ARG H . 51871 1 489 . 1 . 1 71 71 ARG HA H 1 5.502 . . 1 . . 686 . . 71 ARG HA . 51871 1 490 . 1 . 1 71 71 ARG C C 13 176.862 0.003 . 1 . . 405 . . 71 ARG C . 51871 1 491 . 1 . 1 71 71 ARG CA C 13 53.949 0.041 . 1 . . 239 . . 71 ARG CA . 51871 1 492 . 1 . 1 71 71 ARG CB C 13 32.816 0.023 . 1 . . 240 . . 71 ARG CB . 51871 1 493 . 1 . 1 71 71 ARG N N 15 121.849 0.043 . 1 . . 207 . . 71 ARG N . 51871 1 494 . 1 . 1 72 72 GLY H H 1 8.088 0.002 . 1 . . 77 . . 72 GLY H . 51871 1 495 . 1 . 1 72 72 GLY HA2 H 1 4.055 . . 1 . . 688 . . 72 GLY HA2 . 51871 1 496 . 1 . 1 72 72 GLY C C 13 171.337 0.007 . 1 . . 406 . . 72 GLY C . 51871 1 497 . 1 . 1 72 72 GLY CA C 13 45.923 0.048 . 1 . . 238 . . 72 GLY CA . 51871 1 498 . 1 . 1 72 72 GLY N N 15 108.787 0.039 . 1 . . 78 . . 72 GLY N . 51871 1 499 . 1 . 1 73 73 TYR H H 1 9.124 0.002 . 1 . . 61 . . 73 TYR H . 51871 1 500 . 1 . 1 73 73 TYR HA H 1 5.772 . . 1 . . 687 . . 73 TYR HA . 51871 1 501 . 1 . 1 73 73 TYR C C 13 175.107 0.002 . 1 . . 407 . . 73 TYR C . 51871 1 502 . 1 . 1 73 73 TYR CA C 13 57.622 0.041 . 1 . . 236 . . 73 TYR CA . 51871 1 503 . 1 . 1 73 73 TYR CB C 13 42.235 0.068 . 1 . . 237 . . 73 TYR CB . 51871 1 504 . 1 . 1 73 73 TYR N N 15 121.579 0.135 . 1 . . 62 . . 73 TYR N . 51871 1 505 . 1 . 1 74 74 ALA H H 1 9.613 0.002 . 1 . . 204 . . 74 ALA H . 51871 1 506 . 1 . 1 74 74 ALA HA H 1 4.661 . . 1 . . 689 . . 74 ALA HA . 51871 1 507 . 1 . 1 74 74 ALA HB1 H 1 1.298 . . 1 . . 690 . . 74 ALA HB1 . 51871 1 508 . 1 . 1 74 74 ALA HB2 H 1 1.298 . . 1 . . 690 . . 74 ALA HB2 . 51871 1 509 . 1 . 1 74 74 ALA HB3 H 1 1.298 . . 1 . . 690 . . 74 ALA HB3 . 51871 1 510 . 1 . 1 74 74 ALA C C 13 174.907 0.01 . 1 . . 389 . . 74 ALA C . 51871 1 511 . 1 . 1 74 74 ALA CA C 13 50.802 0.015 . 1 . . 235 . . 74 ALA CA . 51871 1 512 . 1 . 1 74 74 ALA CB C 13 24.005 0.056 . 1 . . 234 . . 74 ALA CB . 51871 1 513 . 1 . 1 74 74 ALA N N 15 121.316 0.085 . 1 . . 205 . . 74 ALA N . 51871 1 514 . 1 . 1 75 75 ASN H H 1 8.249 0.011 . 1 . . 81 . . 75 ASN H . 51871 1 515 . 1 . 1 75 75 ASN C C 13 176.084 0.002 . 1 . . 408 . . 75 ASN C . 51871 1 516 . 1 . 1 75 75 ASN CA C 13 52.830 0.022 . 1 . . 233 . . 75 ASN CA . 51871 1 517 . 1 . 1 75 75 ASN CB C 13 36.034 0.04 . 1 . . 232 . . 75 ASN CB . 51871 1 518 . 1 . 1 75 75 ASN N N 15 119.288 0.032 . 1 . . 82 . . 75 ASN N . 51871 1 519 . 1 . 1 76 76 LYS H H 1 8.262 0.011 . 1 . . 102 . . 76 LYS H . 51871 1 520 . 1 . 1 76 76 LYS C C 13 176.638 0.01 . 1 . . 409 . . 76 LYS C . 51871 1 521 . 1 . 1 76 76 LYS CA C 13 58.440 0.074 . 1 . . 231 . . 76 LYS CA . 51871 1 522 . 1 . 1 76 76 LYS CB C 13 28.722 0.053 . 1 . . 230 . . 76 LYS CB . 51871 1 523 . 1 . 1 76 76 LYS N N 15 128.567 0.04 . 1 . . 103 . . 76 LYS N . 51871 1 524 . 1 . 1 77 77 ASP H H 1 7.624 0.002 . 1 . . 59 . . 77 ASP H . 51871 1 525 . 1 . 1 77 77 ASP HA H 1 4.272 . . 1 . . 691 . . 77 ASP HA . 51871 1 526 . 1 . 1 77 77 ASP HB2 H 1 1.826 . . 2 . . 693 . . 77 ASP HB2 . 51871 1 527 . 1 . 1 77 77 ASP HB3 H 1 2.511 . . 2 . . 694 . . 77 ASP HB3 . 51871 1 528 . 1 . 1 77 77 ASP C C 13 177.333 0.014 . 1 . . 410 . . 77 ASP C . 51871 1 529 . 1 . 1 77 77 ASP CA C 13 55.496 0.023 . 1 . . 228 . . 77 ASP CA . 51871 1 530 . 1 . 1 77 77 ASP CB C 13 39.508 0.007 . 1 . . 229 . . 77 ASP CB . 51871 1 531 . 1 . 1 77 77 ASP N N 15 118.489 0.033 . 1 . . 60 . . 77 ASP N . 51871 1 532 . 1 . 1 78 78 PHE H H 1 7.788 0.001 . 1 . . 69 . . 78 PHE H . 51871 1 533 . 1 . 1 78 78 PHE HA H 1 4.796 . . 1 . . 692 . . 78 PHE HA . 51871 1 534 . 1 . 1 78 78 PHE HB2 H 1 3.196 . . 2 . . 695 . . 78 PHE HB2 . 51871 1 535 . 1 . 1 78 78 PHE HB3 H 1 3.689 . . 2 . . 696 . . 78 PHE HB3 . 51871 1 536 . 1 . 1 78 78 PHE C C 13 173.917 0.019 . 1 . . 411 . . 78 PHE C . 51871 1 537 . 1 . 1 78 78 PHE CA C 13 53.683 0.023 . 1 . . 226 . . 78 PHE CA . 51871 1 538 . 1 . 1 78 78 PHE CB C 13 37.021 0.024 . 1 . . 227 . . 78 PHE CB . 51871 1 539 . 1 . 1 78 78 PHE N N 15 117.668 0.052 . 1 . . 70 . . 78 PHE N . 51871 1 540 . 1 . 1 79 79 ILE H H 1 7.367 0.002 . 1 . . 3 . . 79 ILE H . 51871 1 541 . 1 . 1 79 79 ILE HA H 1 4.095 . . 1 . . 697 . . 79 ILE HA . 51871 1 542 . 1 . 1 79 79 ILE C C 13 173.891 . . 1 . . 412 . . 79 ILE C . 51871 1 543 . 1 . 1 79 79 ILE CA C 13 60.604 0.023 . 1 . . 326 . . 79 ILE CA . 51871 1 544 . 1 . 1 79 79 ILE CB C 13 40.091 0.009 . 1 . . 327 . . 79 ILE CB . 51871 1 545 . 1 . 1 79 79 ILE N N 15 120.989 0.052 . 1 . . 4 . . 79 ILE N . 51871 1 546 . 1 . 1 80 80 MET H H 1 8.920 0.002 . 1 . . 27 . . 80 MET H . 51871 1 547 . 1 . 1 80 80 MET HA H 1 4.815 . . 1 . . 698 . . 80 MET HA . 51871 1 548 . 1 . 1 80 80 MET C C 13 175.818 0.004 . 1 . . 413 . . 80 MET C . 51871 1 549 . 1 . 1 80 80 MET CA C 13 53.584 0.043 . 1 . . 347 . . 80 MET CA . 51871 1 550 . 1 . 1 80 80 MET CB C 13 33.601 0.011 . 1 . . 346 . . 80 MET CB . 51871 1 551 . 1 . 1 80 80 MET N N 15 127.147 0.098 . 1 . . 28 . . 80 MET N . 51871 1 552 . 1 . 1 81 81 GLU H H 1 9.365 0.009 . 1 . . 117 . . 81 GLU H . 51871 1 553 . 1 . 1 81 81 GLU HA H 1 4.064 . . 1 . . 699 . . 81 GLU HA . 51871 1 554 . 1 . 1 81 81 GLU C C 13 175.663 0.007 . 1 . . 414 . . 81 GLU C . 51871 1 555 . 1 . 1 81 81 GLU CA C 13 58.787 0.026 . 1 . . 344 . . 81 GLU CA . 51871 1 556 . 1 . 1 81 81 GLU CB C 13 31.553 0.027 . 1 . . 345 . . 81 GLU CB . 51871 1 557 . 1 . 1 81 81 GLU N N 15 127.587 0.037 . 1 . . 118 . . 81 GLU N . 51871 1 558 . 1 . 1 82 82 LYS H H 1 9.335 0.009 . 1 . . 191 . . 82 LYS H . 51871 1 559 . 1 . 1 82 82 LYS HA H 1 4.571 . . 1 . . 700 . . 82 LYS HA . 51871 1 560 . 1 . 1 82 82 LYS C C 13 176.254 0.004 . 1 . . 415 . . 82 LYS C . 51871 1 561 . 1 . 1 82 82 LYS CA C 13 55.941 0.013 . 1 . . 343 . . 82 LYS CA . 51871 1 562 . 1 . 1 82 82 LYS CB C 13 34.196 0.058 . 1 . . 342 . . 82 LYS CB . 51871 1 563 . 1 . 1 82 82 LYS N N 15 123.087 0.032 . 1 . . 192 . . 82 LYS N . 51871 1 564 . 1 . 1 83 83 LYS H H 1 7.840 0.001 . 1 . . 65 . . 83 LYS H . 51871 1 565 . 1 . 1 83 83 LYS HA H 1 4.541 . . 1 . . 701 . . 83 LYS HA . 51871 1 566 . 1 . 1 83 83 LYS C C 13 174.083 0.006 . 1 . . 416 . . 83 LYS C . 51871 1 567 . 1 . 1 83 83 LYS CA C 13 55.942 0.02 . 1 . . 493 . . 83 LYS CA . 51871 1 568 . 1 . 1 83 83 LYS CB C 13 35.650 0.023 . 1 . . 419 . . 83 LYS CB . 51871 1 569 . 1 . 1 83 83 LYS N N 15 119.415 0.035 . 1 . . 66 . . 83 LYS N . 51871 1 570 . 1 . 1 84 84 ILE H H 1 9.054 0.002 . 1 . . 113 . . 84 ILE H . 51871 1 571 . 1 . 1 84 84 ILE HA H 1 3.941 . . 1 . . 702 . . 84 ILE HA . 51871 1 572 . 1 . 1 84 84 ILE C C 13 175.482 . . 1 . . 492 . . 84 ILE C . 51871 1 573 . 1 . 1 84 84 ILE CA C 13 61.270 0.06 . 1 . . 337 . . 84 ILE CA . 51871 1 574 . 1 . 1 84 84 ILE CB C 13 37.718 0.033 . 1 . . 336 . . 84 ILE CB . 51871 1 575 . 1 . 1 84 84 ILE N N 15 128.188 0.026 . 1 . . 114 . . 84 ILE N . 51871 1 576 . 1 . 1 85 85 LEU H H 1 8.821 0.003 . 1 . . 95 . . 85 LEU H . 51871 1 577 . 1 . 1 85 85 LEU HA H 1 4.447 . . 1 . . 703 . . 85 LEU HA . 51871 1 578 . 1 . 1 85 85 LEU C C 13 177.395 0.004 . 1 . . 494 . . 85 LEU C . 51871 1 579 . 1 . 1 85 85 LEU CA C 13 56.693 0.017 . 1 . . 335 . . 85 LEU CA . 51871 1 580 . 1 . 1 85 85 LEU CB C 13 41.427 0.025 . 1 . . 334 . . 85 LEU CB . 51871 1 581 . 1 . 1 85 85 LEU N N 15 129.496 0.068 . 1 . . 96 . . 85 LEU N . 51871 1 582 . 1 . 1 86 86 VAL H H 1 8.345 0.001 . 1 . . 41 . . 86 VAL H . 51871 1 583 . 1 . 1 86 86 VAL HA H 1 4.237 . . 1 . . 704 . . 86 VAL HA . 51871 1 584 . 1 . 1 86 86 VAL HB H 1 1.855 . . 1 . . 706 . . 86 VAL HB . 51871 1 585 . 1 . 1 86 86 VAL C C 13 174.145 0.006 . 1 . . 495 . . 86 VAL C . 51871 1 586 . 1 . 1 86 86 VAL CA C 13 61.617 0.075 . 1 . . 341 . . 86 VAL CA . 51871 1 587 . 1 . 1 86 86 VAL CB C 13 34.491 0.013 . 1 . . 340 . . 86 VAL CB . 51871 1 588 . 1 . 1 86 86 VAL N N 15 121.722 0.047 . 1 . . 42 . . 86 VAL N . 51871 1 589 . 1 . 1 87 87 ARG H H 1 8.826 0.001 . 1 . . 111 . . 87 ARG H . 51871 1 590 . 1 . 1 87 87 ARG HA H 1 4.019 . . 1 . . 705 . . 87 ARG HA . 51871 1 591 . 1 . 1 87 87 ARG C C 13 177.331 0.003 . 1 . . 496 . . 87 ARG C . 51871 1 592 . 1 . 1 87 87 ARG CA C 13 56.080 0.016 . 1 . . 339 . . 87 ARG CA . 51871 1 593 . 1 . 1 87 87 ARG CB C 13 30.560 0.05 . 1 . . 338 . . 87 ARG CB . 51871 1 594 . 1 . 1 87 87 ARG N N 15 124.458 0.028 . 1 . . 112 . . 87 ARG N . 51871 1 595 . 1 . 1 88 88 ASP H H 1 8.394 0.001 . 1 . . 45 . . 88 ASP H . 51871 1 596 . 1 . 1 88 88 ASP HA H 1 4.076 . . 1 . . 708 . . 88 ASP HA . 51871 1 597 . 1 . 1 88 88 ASP HB2 H 1 2.597 . . 1 . . 707 . . 88 ASP HB2 . 51871 1 598 . 1 . 1 88 88 ASP C C 13 179.217 0.007 . 1 . . 497 . . 88 ASP C . 51871 1 599 . 1 . 1 88 88 ASP CA C 13 57.724 0.033 . 1 . . 379 . . 88 ASP CA . 51871 1 600 . 1 . 1 88 88 ASP CB C 13 39.657 0.016 . 1 . . 378 . . 88 ASP CB . 51871 1 601 . 1 . 1 88 88 ASP N N 15 120.735 0.035 . 1 . . 46 . . 88 ASP N . 51871 1 602 . 1 . 1 89 89 LYS H H 1 8.242 0.001 . 1 . . 165 . . 89 LYS H . 51871 1 603 . 1 . 1 89 89 LYS HA H 1 4.082 . . 1 . . 709 . . 89 LYS HA . 51871 1 604 . 1 . 1 89 89 LYS HB2 H 1 1.284 . . 2 . . 711 . . 89 LYS HB2 . 51871 1 605 . 1 . 1 89 89 LYS HB3 H 1 1.753 . . 2 . . 712 . . 89 LYS HB3 . 51871 1 606 . 1 . 1 89 89 LYS C C 13 176.036 0.004 . 1 . . 498 . . 89 LYS C . 51871 1 607 . 1 . 1 89 89 LYS CA C 13 57.882 0.015 . 1 . . 491 . . 89 LYS CA . 51871 1 608 . 1 . 1 89 89 LYS CB C 13 31.542 0.019 . 1 . . 376 . . 89 LYS CB . 51871 1 609 . 1 . 1 89 89 LYS N N 15 115.905 0.038 . 1 . . 166 . . 89 LYS N . 51871 1 610 . 1 . 1 90 90 ASP H H 1 7.731 0.001 . 1 . . 157 . . 90 ASP H . 51871 1 611 . 1 . 1 90 90 ASP HA H 1 4.807 . . 1 . . 710 . . 90 ASP HA . 51871 1 612 . 1 . 1 90 90 ASP HB2 H 1 2.598 . . 2 . . 714 . . 90 ASP HB2 . 51871 1 613 . 1 . 1 90 90 ASP HB3 H 1 2.942 . . 2 . . 715 . . 90 ASP HB3 . 51871 1 614 . 1 . 1 90 90 ASP C C 13 175.222 0.009 . 1 . . 499 . . 90 ASP C . 51871 1 615 . 1 . 1 90 90 ASP CA C 13 54.174 0.008 . 1 . . 382 . . 90 ASP CA . 51871 1 616 . 1 . 1 90 90 ASP CB C 13 41.547 0.038 . 1 . . 381 . . 90 ASP CB . 51871 1 617 . 1 . 1 90 90 ASP N N 15 117.854 0.026 . 1 . . 158 . . 90 ASP N . 51871 1 618 . 1 . 1 91 91 LEU H H 1 7.288 0.002 . 1 . . 171 . . 91 LEU H . 51871 1 619 . 1 . 1 91 91 LEU HA H 1 4.320 . . 1 . . 713 . . 91 LEU HA . 51871 1 620 . 1 . 1 91 91 LEU C C 13 175.659 . . 1 . . 504 . . 91 LEU C . 51871 1 621 . 1 . 1 91 91 LEU CA C 13 53.896 0.012 . 1 . . 490 . . 91 LEU CA . 51871 1 622 . 1 . 1 91 91 LEU CB C 13 39.171 0.015 . 1 . . 500 . . 91 LEU CB . 51871 1 623 . 1 . 1 91 91 LEU N N 15 121.245 0.064 . 1 . . 172 . . 91 LEU N . 51871 1 624 . 1 . 1 92 92 LEU H H 1 7.286 0.001 . 1 . . 33 . . 92 LEU H . 51871 1 625 . 1 . 1 92 92 LEU HA H 1 4.198 . . 1 . . 716 . . 92 LEU HA . 51871 1 626 . 1 . 1 92 92 LEU C C 13 177.002 0.007 . 1 . . 503 . . 92 LEU C . 51871 1 627 . 1 . 1 92 92 LEU CA C 13 55.020 0.031 . 1 . . 354 . . 92 LEU CA . 51871 1 628 . 1 . 1 92 92 LEU CB C 13 43.331 0.013 . 1 . . 355 . . 92 LEU CB . 51871 1 629 . 1 . 1 92 92 LEU N N 15 120.862 0.079 . 1 . . 34 . . 92 LEU N . 51871 1 630 . 1 . 1 93 93 TYR H H 1 7.570 0.002 . 1 . . 159 . . 93 TYR H . 51871 1 631 . 1 . 1 93 93 TYR HA H 1 4.504 . . 1 . . 550 . . 93 TYR HA . 51871 1 632 . 1 . 1 93 93 TYR HB2 H 1 2.463 . . 2 . . 717 . . 93 TYR HB2 . 51871 1 633 . 1 . 1 93 93 TYR HB3 H 1 2.615 . . 2 . . 718 . . 93 TYR HB3 . 51871 1 634 . 1 . 1 93 93 TYR C C 13 173.292 0.006 . 1 . . 505 . . 93 TYR C . 51871 1 635 . 1 . 1 93 93 TYR CA C 13 58.004 0.038 . 1 . . 353 . . 93 TYR CA . 51871 1 636 . 1 . 1 93 93 TYR CB C 13 38.952 0.026 . 1 . . 352 . . 93 TYR CB . 51871 1 637 . 1 . 1 93 93 TYR N N 15 117.122 0.032 . 1 . . 160 . . 93 TYR N . 51871 1 638 . 1 . 1 94 94 GLU H H 1 8.710 0.002 . 1 . . 89 . . 94 GLU H . 51871 1 639 . 1 . 1 94 94 GLU HA H 1 5.089 . . 1 . . 551 . . 94 GLU HA . 51871 1 640 . 1 . 1 94 94 GLU C C 13 175.844 0.003 . 1 . . 506 . . 94 GLU C . 51871 1 641 . 1 . 1 94 94 GLU CA C 13 55.701 0.02 . 1 . . 375 . . 94 GLU CA . 51871 1 642 . 1 . 1 94 94 GLU CB C 13 30.349 0.018 . 1 . . 374 . . 94 GLU CB . 51871 1 643 . 1 . 1 94 94 GLU N N 15 128.160 0.027 . 1 . . 90 . . 94 GLU N . 51871 1 644 . 1 . 1 95 95 VAL H H 1 8.922 0.002 . 1 . . 153 . . 95 VAL H . 51871 1 645 . 1 . 1 95 95 VAL HA H 1 4.919 . . 1 . . 552 . . 95 VAL HA . 51871 1 646 . 1 . 1 95 95 VAL C C 13 173.604 . . 1 . . 507 . . 95 VAL C . 51871 1 647 . 1 . 1 95 95 VAL CA C 13 58.922 . . 1 . . 501 . . 95 VAL CA . 51871 1 648 . 1 . 1 95 95 VAL CB C 13 35.349 . . 1 . . 502 . . 95 VAL CB . 51871 1 649 . 1 . 1 95 95 VAL N N 15 125.953 0.051 . 1 . . 154 . . 95 VAL N . 51871 1 650 . 1 . 1 96 96 PRO C C 13 177.974 0.0 . 1 . . 538 . . 96 PRO C . 51871 1 651 . 1 . 1 96 96 PRO CA C 13 63.394 0.025 . 1 . . 533 . . 96 PRO CA . 51871 1 652 . 1 . 1 96 96 PRO CB C 13 32.629 . . 1 . . 534 . . 96 PRO CB . 51871 1 653 . 1 . 1 96 96 PRO CG C 13 28.118 . . 1 . . 535 . . 96 PRO CG . 51871 1 654 . 1 . 1 97 97 VAL H H 1 7.334 0.001 . 1 . . 127 . . 97 VAL H . 51871 1 655 . 1 . 1 97 97 VAL HA H 1 3.672 . . 1 . . 553 . . 97 VAL HA . 51871 1 656 . 1 . 1 97 97 VAL HB H 1 1.742 . . 1 . . 720 . . 97 VAL HB . 51871 1 657 . 1 . 1 97 97 VAL C C 13 175.456 0.005 . 1 . . 536 . . 97 VAL C . 51871 1 658 . 1 . 1 97 97 VAL CA C 13 64.251 0.052 . 1 . . 383 . . 97 VAL CA . 51871 1 659 . 1 . 1 97 97 VAL CB C 13 33.184 0.123 . 1 . . 532 . . 97 VAL CB . 51871 1 660 . 1 . 1 97 97 VAL N N 15 125.264 0.035 . 1 . . 128 . . 97 VAL N . 51871 1 661 . 1 . 1 98 98 VAL H H 1 7.639 0.002 . 1 . . 189 . . 98 VAL H . 51871 1 662 . 1 . 1 98 98 VAL HA H 1 4.498 . . 1 . . 554 . . 98 VAL HA . 51871 1 663 . 1 . 1 98 98 VAL HB H 1 2.113 . . 1 . . 719 . . 98 VAL HB . 51871 1 664 . 1 . 1 98 98 VAL C C 13 176.265 0.005 . 1 . . 537 . . 98 VAL C . 51871 1 665 . 1 . 1 98 98 VAL CA C 13 60.829 0.023 . 1 . . 529 . . 98 VAL CA . 51871 1 666 . 1 . 1 98 98 VAL CB C 13 33.776 0.1 . 1 . . 530 . . 98 VAL CB . 51871 1 667 . 1 . 1 98 98 VAL N N 15 122.383 0.032 . 1 . . 190 . . 98 VAL N . 51871 1 668 . 1 . 1 99 99 GLY H H 1 8.565 0.002 . 1 . . 180 . . 99 GLY H . 51871 1 669 . 1 . 1 99 99 GLY HA2 H 1 4.096 . . 1 . . 555 . . 99 GLY HA2 . 51871 1 670 . 1 . 1 99 99 GLY C C 13 171.833 . . 1 . . 539 . . 99 GLY C . 51871 1 671 . 1 . 1 99 99 GLY CA C 13 44.658 0.014 . 1 . . 531 . . 99 GLY CA . 51871 1 672 . 1 . 1 99 99 GLY N N 15 112.405 0.03 . 1 . . 181 . . 99 GLY N . 51871 1 673 . 1 . 1 100 100 PRO HA H 1 4.375 . . 1 . . 721 . . 100 PRO HA . 51871 1 674 . 1 . 1 100 100 PRO C C 13 177.195 0.005 . 1 . . 528 . . 100 PRO C . 51871 1 675 . 1 . 1 100 100 PRO CA C 13 63.834 . . 1 . . 521 . . 100 PRO CA . 51871 1 676 . 1 . 1 100 100 PRO CB C 13 32.120 0.048 . 1 . . 524 . . 100 PRO CB . 51871 1 677 . 1 . 1 100 100 PRO CG C 13 27.448 . . 1 . . 525 . . 100 PRO CG . 51871 1 678 . 1 . 1 100 100 PRO CD C 13 49.886 . . 1 . . 523 . . 100 PRO CD . 51871 1 679 . 1 . 1 101 101 GLY H H 1 8.585 0.002 . 1 . . 71 . . 101 GLY H . 51871 1 680 . 1 . 1 101 101 GLY HA2 H 1 3.839 . . 2 . . 722 . . 101 GLY HA2 . 51871 1 681 . 1 . 1 101 101 GLY HA3 H 1 4.080 . . 2 . . 723 . . 101 GLY HA3 . 51871 1 682 . 1 . 1 101 101 GLY C C 13 174.175 0.009 . 1 . . 526 . . 101 GLY C . 51871 1 683 . 1 . 1 101 101 GLY CA C 13 45.081 0.02 . 1 . . 380 . . 101 GLY CA . 51871 1 684 . 1 . 1 101 101 GLY N N 15 109.824 0.028 . 1 . . 72 . . 101 GLY N . 51871 1 685 . 1 . 1 102 102 SER H H 1 8.130 0.001 . 1 . . 169 . . 102 SER H . 51871 1 686 . 1 . 1 102 102 SER HA H 1 4.612 . . 1 . . 556 . . 102 SER HA . 51871 1 687 . 1 . 1 102 102 SER C C 13 173.006 . . 1 . . 527 . . 102 SER C . 51871 1 688 . 1 . 1 102 102 SER CA C 13 56.701 0.036 . 1 . . 522 . . 102 SER CA . 51871 1 689 . 1 . 1 102 102 SER CB C 13 63.403 0.02 . 1 . . 520 . . 102 SER CB . 51871 1 690 . 1 . 1 102 102 SER N N 15 116.939 0.034 . 1 . . 170 . . 102 SER N . 51871 1 691 . 1 . 1 103 103 PRO HA H 1 4.516 . . 1 . . 724 . . 103 PRO HA . 51871 1 692 . 1 . 1 103 103 PRO HB2 H 1 2.276 . . 1 . . 726 . . 103 PRO HB2 . 51871 1 693 . 1 . 1 103 103 PRO HD2 H 1 3.749 . . 1 . . 725 . . 103 PRO HD2 . 51871 1 694 . 1 . 1 103 103 PRO C C 13 176.888 . . 1 . . 476 . . 103 PRO C . 51871 1 695 . 1 . 1 103 103 PRO CA C 13 63.404 0.014 . 1 . . 473 . . 103 PRO CA . 51871 1 696 . 1 . 1 103 103 PRO CB C 13 32.014 0.025 . 1 . . 474 . . 103 PRO CB . 51871 1 697 . 1 . 1 104 104 VAL H H 1 8.181 0.001 . 1 . . 15 . . 104 VAL H . 51871 1 698 . 1 . 1 104 104 VAL HA H 1 4.096 . . 1 . . 557 . . 104 VAL HA . 51871 1 699 . 1 . 1 104 104 VAL C C 13 176.163 0.004 . 1 . . 475 . . 104 VAL C . 51871 1 700 . 1 . 1 104 104 VAL CA C 13 62.396 0.011 . 1 . . 324 . . 104 VAL CA . 51871 1 701 . 1 . 1 104 104 VAL CB C 13 32.711 0.075 . 1 . . 325 . . 104 VAL CB . 51871 1 702 . 1 . 1 104 104 VAL N N 15 120.382 0.049 . 1 . . 16 . . 104 VAL N . 51871 1 703 . 1 . 1 105 105 GLN H H 1 8.443 0.009 . 1 . . 55 . . 105 GLN H . 51871 1 704 . 1 . 1 105 105 GLN HA H 1 4.387 . . 1 . . 558 . . 105 GLN HA . 51871 1 705 . 1 . 1 105 105 GLN HB2 H 1 2.055 . . 1 . . 727 . . 105 GLN HB2 . 51871 1 706 . 1 . 1 105 105 GLN HG2 H 1 2.374 . . 1 . . 573 . . 105 GLN HG2 . 51871 1 707 . 1 . 1 105 105 GLN HE21 H 1 6.895 . . 1 . . 115 . . 105 GLN HE21 . 51871 1 708 . 1 . 1 105 105 GLN HE22 H 1 7.573 . . 1 . . 188 . . 105 GLN HE22 . 51871 1 709 . 1 . 1 105 105 GLN C C 13 175.811 0.006 . 1 . . 477 . . 105 GLN C . 51871 1 710 . 1 . 1 105 105 GLN CA C 13 55.704 0.038 . 1 . . 323 . . 105 GLN CA . 51871 1 711 . 1 . 1 105 105 GLN CB C 13 29.771 0.013 . 1 . . 322 . . 105 GLN CB . 51871 1 712 . 1 . 1 105 105 GLN N N 15 124.445 0.035 . 1 . . 56 . . 105 GLN N . 51871 1 713 . 1 . 1 105 105 GLN NE2 N 15 112.572 0.002 . 1 . . 116 . . 105 GLN NE2 . 51871 1 714 . 1 . 1 106 106 SER H H 1 8.422 0.006 . 1 . . 23 . . 106 SER H . 51871 1 715 . 1 . 1 106 106 SER HA H 1 4.488 . . 1 . . 728 . . 106 SER HA . 51871 1 716 . 1 . 1 106 106 SER HB2 H 1 3.863 . . 1 . . 729 . . 106 SER HB2 . 51871 1 717 . 1 . 1 106 106 SER C C 13 174.392 0.006 . 1 . . 478 . . 106 SER C . 51871 1 718 . 1 . 1 106 106 SER CA C 13 58.237 0.039 . 1 . . 332 . . 106 SER CA . 51871 1 719 . 1 . 1 106 106 SER CB C 13 63.897 0.014 . 1 . . 333 . . 106 SER CB . 51871 1 720 . 1 . 1 106 106 SER N N 15 118.005 0.044 . 1 . . 24 . . 106 SER N . 51871 1 721 . 1 . 1 107 107 VAL H H 1 8.220 0.001 . 1 . . 63 . . 107 VAL H . 51871 1 722 . 1 . 1 107 107 VAL HA H 1 4.215 . . 1 . . 559 . . 107 VAL HA . 51871 1 723 . 1 . 1 107 107 VAL HB H 1 2.114 . . 1 . . 730 . . 107 VAL HB . 51871 1 724 . 1 . 1 107 107 VAL C C 13 176.043 0.002 . 1 . . 479 . . 107 VAL C . 51871 1 725 . 1 . 1 107 107 VAL CA C 13 62.076 0.024 . 1 . . 331 . . 107 VAL CA . 51871 1 726 . 1 . 1 107 107 VAL CB C 13 32.961 0.005 . 1 . . 330 . . 107 VAL CB . 51871 1 727 . 1 . 1 107 107 VAL N N 15 121.523 0.027 . 1 . . 64 . . 107 VAL N . 51871 1 728 . 1 . 1 108 108 GLU H H 1 8.496 0.001 . 1 . . 219 . . 108 GLU H . 51871 1 729 . 1 . 1 108 108 GLU HA H 1 4.345 . . 1 . . 560 . . 108 GLU HA . 51871 1 730 . 1 . 1 108 108 GLU C C 13 176.318 0.006 . 1 . . 480 . . 108 GLU C . 51871 1 731 . 1 . 1 108 108 GLU CA C 13 56.445 0.023 . 1 . . 329 . . 108 GLU CA . 51871 1 732 . 1 . 1 108 108 GLU CB C 13 30.481 0.01 . 1 . . 328 . . 108 GLU CB . 51871 1 733 . 1 . 1 108 108 GLU CG C 13 36.326 . . 1 . . 731 . . 108 GLU CG . 51871 1 734 . 1 . 1 108 108 GLU N N 15 124.615 0.028 . 1 . . 220 . . 108 GLU N . 51871 1 735 . 1 . 1 109 109 THR H H 1 8.268 0.001 . 1 . . 39 . . 109 THR H . 51871 1 736 . 1 . 1 109 109 THR HA H 1 4.581 . . 1 . . 561 . . 109 THR HA . 51871 1 737 . 1 . 1 109 109 THR C C 13 172.687 . . 1 . . 481 . . 109 THR C . 51871 1 738 . 1 . 1 109 109 THR CA C 13 59.900 . . 1 . . 472 . . 109 THR CA . 51871 1 739 . 1 . 1 109 109 THR CB C 13 69.845 . . 1 . . 471 . . 109 THR CB . 51871 1 740 . 1 . 1 109 109 THR N N 15 118.694 0.027 . 1 . . 40 . . 109 THR N . 51871 1 741 . 1 . 1 110 110 PRO C C 13 176.184 0.004 . 1 . . 547 . . 110 PRO C . 51871 1 742 . 1 . 1 110 110 PRO CA C 13 63.446 . . 1 . . 544 . . 110 PRO CA . 51871 1 743 . 1 . 1 110 110 PRO CB C 13 32.090 0.01 . 1 . . 541 . . 110 PRO CB . 51871 1 744 . 1 . 1 110 110 PRO CG C 13 27.327 . . 1 . . 543 . . 110 PRO CG . 51871 1 745 . 1 . 1 110 110 PRO CD C 13 51.153 . . 1 . . 542 . . 110 PRO CD . 51871 1 746 . 1 . 1 111 111 VAL H H 1 7.786 0.001 . 1 . . 97 . . 111 VAL H . 51871 1 747 . 1 . 1 111 111 VAL HA H 1 4.014 . . 1 . . 562 . . 111 VAL HA . 51871 1 748 . 1 . 1 111 111 VAL C C 13 174.593 . . 1 . . 546 . . 111 VAL C . 51871 1 749 . 1 . 1 111 111 VAL CA C 13 63.634 0.024 . 1 . . 545 . . 111 VAL CA . 51871 1 750 . 1 . 1 111 111 VAL CB C 13 33.258 . . 1 . . 540 . . 111 VAL CB . 51871 1 751 . 1 . 1 111 111 VAL N N 15 124.444 0.027 . 1 . . 98 . . 111 VAL N . 51871 1 stop_ save_