data_50235 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50235 _Entry.Title ; Backbone assignments of the cIAP1-Bir3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-14 _Entry.Accession_date 2020-04-14 _Entry.Last_release_date 2020-04-14 _Entry.Original_release_date 2020-04-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignments of the cIAP1-Bir3 domain in complex with PF-06993964' _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 Reto Horst . . . 0000-0002-2684-0310 50235 2 James Schiemer . . . . 50235 3 Kim Fennell . . . . 50235 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50235 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 50235 '15N chemical shifts' 92 50235 '1H chemical shifts' 92 50235 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 . . 2021-01-25 . original BMRB . 50235 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50235 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33199914 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Snapshots and ensembles of BTK and cIAP1 protein degrader ternary complexes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 152 _Citation.Page_last 160 _Citation.Year 2021 _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 James Schiemer . . . . 50235 1 2 Reto Horst . . . . 50235 1 3 Yilin Meng . . . . 50235 1 4 Justin Montgomery . I. . . 50235 1 5 Yingrong Xu . . . . 50235 1 6 Xidong Feng . . . . 50235 1 7 Kris Borzilleri . . . . 50235 1 8 Daniel Uccello . P. . . 50235 1 9 Carolyn Leverett . . . . 50235 1 10 Stephen Brown . . . . 50235 1 11 Ye Che . . . . 50235 1 12 Matthew Brown . F. . . 50235 1 13 Matthew Hayward . M. . . 50235 1 14 Adam Gilbert . M. . . 50235 1 15 Mark Noe . C. . . 50235 1 16 Matthew Calabrese . F. . . 50235 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50235 _Assembly.ID 1 _Assembly.Name 'cIAP - Bir3 - ligand complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'With ligand PF-06993964.' _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 cIAP1 1 $entity_1 . . yes native no no . . . 50235 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50235 _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 ; GSGPGSSISNLSMQTHAARM RTFMYWPSSVPVQPEQLASA GFYYVGRNDDVKCFCCDGGL RCWESGDDPWVEHAKWFPRC EFLIRMKGQEFVDEIQGRY ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50235 1 2 . SER . 50235 1 3 . GLY . 50235 1 4 . PRO . 50235 1 5 . GLY . 50235 1 6 . SER . 50235 1 7 . SER . 50235 1 8 . ILE . 50235 1 9 . SER . 50235 1 10 . ASN . 50235 1 11 . LEU . 50235 1 12 . SER . 50235 1 13 . MET . 50235 1 14 . GLN . 50235 1 15 . THR . 50235 1 16 . HIS . 50235 1 17 . ALA . 50235 1 18 . ALA . 50235 1 19 . ARG . 50235 1 20 . MET . 50235 1 21 . ARG . 50235 1 22 . THR . 50235 1 23 . PHE . 50235 1 24 . MET . 50235 1 25 . TYR . 50235 1 26 . TRP . 50235 1 27 . PRO . 50235 1 28 . SER . 50235 1 29 . SER . 50235 1 30 . VAL . 50235 1 31 . PRO . 50235 1 32 . VAL . 50235 1 33 . GLN . 50235 1 34 . PRO . 50235 1 35 . GLU . 50235 1 36 . GLN . 50235 1 37 . LEU . 50235 1 38 . ALA . 50235 1 39 . SER . 50235 1 40 . ALA . 50235 1 41 . GLY . 50235 1 42 . PHE . 50235 1 43 . TYR . 50235 1 44 . TYR . 50235 1 45 . VAL . 50235 1 46 . GLY . 50235 1 47 . ARG . 50235 1 48 . ASN . 50235 1 49 . ASP . 50235 1 50 . ASP . 50235 1 51 . VAL . 50235 1 52 . LYS . 50235 1 53 . CYS . 50235 1 54 . PHE . 50235 1 55 . CYS . 50235 1 56 . CYS . 50235 1 57 . ASP . 50235 1 58 . GLY . 50235 1 59 . GLY . 50235 1 60 . LEU . 50235 1 61 . ARG . 50235 1 62 . CYS . 50235 1 63 . TRP . 50235 1 64 . GLU . 50235 1 65 . SER . 50235 1 66 . GLY . 50235 1 67 . ASP . 50235 1 68 . ASP . 50235 1 69 . PRO . 50235 1 70 . TRP . 50235 1 71 . VAL . 50235 1 72 . GLU . 50235 1 73 . HIS . 50235 1 74 . ALA . 50235 1 75 . LYS . 50235 1 76 . TRP . 50235 1 77 . PHE . 50235 1 78 . PRO . 50235 1 79 . ARG . 50235 1 80 . CYS . 50235 1 81 . GLU . 50235 1 82 . PHE . 50235 1 83 . LEU . 50235 1 84 . ILE . 50235 1 85 . ARG . 50235 1 86 . MET . 50235 1 87 . LYS . 50235 1 88 . GLY . 50235 1 89 . GLN . 50235 1 90 . GLU . 50235 1 91 . PHE . 50235 1 92 . VAL . 50235 1 93 . ASP . 50235 1 94 . GLU . 50235 1 95 . ILE . 50235 1 96 . GLN . 50235 1 97 . GLY . 50235 1 98 . ARG . 50235 1 99 . TYR . 50235 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 50235 1 . SER 2 2 50235 1 . GLY 3 3 50235 1 . PRO 4 4 50235 1 . GLY 5 5 50235 1 . SER 6 6 50235 1 . SER 7 7 50235 1 . ILE 8 8 50235 1 . SER 9 9 50235 1 . ASN 10 10 50235 1 . LEU 11 11 50235 1 . SER 12 12 50235 1 . MET 13 13 50235 1 . GLN 14 14 50235 1 . THR 15 15 50235 1 . HIS 16 16 50235 1 . ALA 17 17 50235 1 . ALA 18 18 50235 1 . ARG 19 19 50235 1 . MET 20 20 50235 1 . ARG 21 21 50235 1 . THR 22 22 50235 1 . PHE 23 23 50235 1 . MET 24 24 50235 1 . TYR 25 25 50235 1 . TRP 26 26 50235 1 . PRO 27 27 50235 1 . SER 28 28 50235 1 . SER 29 29 50235 1 . VAL 30 30 50235 1 . PRO 31 31 50235 1 . VAL 32 32 50235 1 . GLN 33 33 50235 1 . PRO 34 34 50235 1 . GLU 35 35 50235 1 . GLN 36 36 50235 1 . LEU 37 37 50235 1 . ALA 38 38 50235 1 . SER 39 39 50235 1 . ALA 40 40 50235 1 . GLY 41 41 50235 1 . PHE 42 42 50235 1 . TYR 43 43 50235 1 . TYR 44 44 50235 1 . VAL 45 45 50235 1 . GLY 46 46 50235 1 . ARG 47 47 50235 1 . ASN 48 48 50235 1 . ASP 49 49 50235 1 . ASP 50 50 50235 1 . VAL 51 51 50235 1 . LYS 52 52 50235 1 . CYS 53 53 50235 1 . PHE 54 54 50235 1 . CYS 55 55 50235 1 . CYS 56 56 50235 1 . ASP 57 57 50235 1 . GLY 58 58 50235 1 . GLY 59 59 50235 1 . LEU 60 60 50235 1 . ARG 61 61 50235 1 . CYS 62 62 50235 1 . TRP 63 63 50235 1 . GLU 64 64 50235 1 . SER 65 65 50235 1 . GLY 66 66 50235 1 . ASP 67 67 50235 1 . ASP 68 68 50235 1 . PRO 69 69 50235 1 . TRP 70 70 50235 1 . VAL 71 71 50235 1 . GLU 72 72 50235 1 . HIS 73 73 50235 1 . ALA 74 74 50235 1 . LYS 75 75 50235 1 . TRP 76 76 50235 1 . PHE 77 77 50235 1 . PRO 78 78 50235 1 . ARG 79 79 50235 1 . CYS 80 80 50235 1 . GLU 81 81 50235 1 . PHE 82 82 50235 1 . LEU 83 83 50235 1 . ILE 84 84 50235 1 . ARG 85 85 50235 1 . MET 86 86 50235 1 . LYS 87 87 50235 1 . GLY 88 88 50235 1 . GLN 89 89 50235 1 . GLU 90 90 50235 1 . PHE 91 91 50235 1 . VAL 92 92 50235 1 . ASP 93 93 50235 1 . GLU 94 94 50235 1 . ILE 95 95 50235 1 . GLN 96 96 50235 1 . GLY 97 97 50235 1 . ARG 98 98 50235 1 . TYR 99 99 50235 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 50235 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50235 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 50235 _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 . . . plasmid . . pET . . . 50235 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50235 _Sample.ID 1 _Sample.Name 'Sample 1' _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 'cIAP1 - Bir3' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 50235 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 50235 1 3 glycerol [U-2H] . . . . . . 2.5 . . % . . . . 50235 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50235 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50235 1 6 PF-06993964 'natural abundance' . . . . . . 450 . . uM . . . . 50235 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50235 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 50235 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 50235 1 pH 7.5 . pH 50235 1 pressure 1 . atm 50235 1 temperature 298 . K 50235 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50235 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50235 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50235 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50235 2 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 50235 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AVANCE-600 _NMR_spectrometer.Details 'Equipped with 1.7 mm micro-cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50235 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50235 1 2 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50235 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50235 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50235 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50235 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 50235 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name cIAP _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 na indirect . . . . . . 50235 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50235 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 50235 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 50235 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cIAP _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 '3D HNCA' . . . 50235 1 2 '3D HN(CO)CA' . . . 50235 1 3 '3D HNCO' . . . 50235 1 4 '3D HNCACB' . . . 50235 1 5 '3D 1H-15N NOESY' . . . 50235 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 . . 50235 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 2 2 SER H H 1 8.084 0.020 . 1 . . . . . 2 SER H . 50235 1 2 . 1 . 1 2 2 SER C C 13 174.378 0.3 . 1 . . . . . 2 SER C . 50235 1 3 . 1 . 1 2 2 SER CA C 13 58.353 0.3 . 1 . . . . . 2 SER CA . 50235 1 4 . 1 . 1 2 2 SER CB C 13 64.109 0.3 . 1 . . . . . 2 SER CB . 50235 1 5 . 1 . 1 2 2 SER N N 15 115.24 0.3 . 1 . . . . . 2 SER N . 50235 1 6 . 1 . 1 3 3 GLY H H 1 8.339 0.020 . 1 . . . . . 3 GLY H . 50235 1 7 . 1 . 1 3 3 GLY C C 13 171.911 0.3 . 1 . . . . . 3 GLY C . 50235 1 8 . 1 . 1 3 3 GLY CA C 13 44.414 0.3 . 1 . . . . . 3 GLY CA . 50235 1 9 . 1 . 1 3 3 GLY N N 15 110.682 0.3 . 1 . . . . . 3 GLY N . 50235 1 10 . 1 . 1 5 5 GLY H H 1 8.569 0.020 . 1 . . . . . 5 GLY H . 50235 1 11 . 1 . 1 5 5 GLY C C 13 174.052 0.3 . 1 . . . . . 5 GLY C . 50235 1 12 . 1 . 1 5 5 GLY CA C 13 45.157 0.3 . 1 . . . . . 5 GLY CA . 50235 1 13 . 1 . 1 5 5 GLY N N 15 109.856 0.3 . 1 . . . . . 5 GLY N . 50235 1 14 . 1 . 1 6 6 SER H H 1 8.317 0.020 . 1 . . . . . 6 SER H . 50235 1 15 . 1 . 1 6 6 SER C C 13 174.451 0.3 . 1 . . . . . 6 SER C . 50235 1 16 . 1 . 1 6 6 SER CA C 13 58.163 0.3 . 1 . . . . . 6 SER CA . 50235 1 17 . 1 . 1 6 6 SER CB C 13 63.985 0.3 . 1 . . . . . 6 SER CB . 50235 1 18 . 1 . 1 6 6 SER N N 15 115.383 0.3 . 1 . . . . . 6 SER N . 50235 1 19 . 1 . 1 7 7 SER H H 1 8.372 0.020 . 1 . . . . . 7 SER H . 50235 1 20 . 1 . 1 7 7 SER C C 13 173.689 0.3 . 1 . . . . . 7 SER C . 50235 1 21 . 1 . 1 7 7 SER CA C 13 58.287 0.3 . 1 . . . . . 7 SER CA . 50235 1 22 . 1 . 1 7 7 SER CB C 13 63.737 0.3 . 1 . . . . . 7 SER CB . 50235 1 23 . 1 . 1 7 7 SER N N 15 118.057 0.3 . 1 . . . . . 7 SER N . 50235 1 24 . 1 . 1 8 8 ILE H H 1 7.948 0.020 . 1 . . . . . 8 ILE H . 50235 1 25 . 1 . 1 8 8 ILE C C 13 175.893 0.3 . 1 . . . . . 8 ILE C . 50235 1 26 . 1 . 1 8 8 ILE CA C 13 61.028 0.3 . 1 . . . . . 8 ILE CA . 50235 1 27 . 1 . 1 8 8 ILE CB C 13 39.215 0.3 . 1 . . . . . 8 ILE CB . 50235 1 28 . 1 . 1 8 8 ILE N N 15 122.192 0.3 . 1 . . . . . 8 ILE N . 50235 1 29 . 1 . 1 9 9 SER H H 1 8.017 0.020 . 1 . . . . . 9 SER H . 50235 1 30 . 1 . 1 9 9 SER C C 13 174.439 0.3 . 1 . . . . . 9 SER C . 50235 1 31 . 1 . 1 9 9 SER CA C 13 61.877 0.3 . 1 . . . . . 9 SER CA . 50235 1 32 . 1 . 1 9 9 SER CB C 13 63.613 0.3 . 1 . . . . . 9 SER CB . 50235 1 33 . 1 . 1 9 9 SER N N 15 121.813 0.3 . 1 . . . . . 9 SER N . 50235 1 34 . 1 . 1 10 10 ASN H H 1 8.734 0.020 . 1 . . . . . 10 ASN H . 50235 1 35 . 1 . 1 10 10 ASN C C 13 175.25 0.3 . 1 . . . . . 10 ASN C . 50235 1 36 . 1 . 1 10 10 ASN CA C 13 51.487 0.3 . 1 . . . . . 10 ASN CA . 50235 1 37 . 1 . 1 10 10 ASN CB C 13 38.344 0.3 . 1 . . . . . 10 ASN CB . 50235 1 38 . 1 . 1 10 10 ASN N N 15 118.371 0.3 . 1 . . . . . 10 ASN N . 50235 1 39 . 1 . 1 11 11 LEU H H 1 8.632 0.020 . 1 . . . . . 11 LEU H . 50235 1 40 . 1 . 1 11 11 LEU C C 13 179.415 0.3 . 1 . . . . . 11 LEU C . 50235 1 41 . 1 . 1 11 11 LEU CA C 13 57.502 0.3 . 1 . . . . . 11 LEU CA . 50235 1 42 . 1 . 1 11 11 LEU CB C 13 41.969 0.3 . 1 . . . . . 11 LEU CB . 50235 1 43 . 1 . 1 11 11 LEU N N 15 124.541 0.3 . 1 . . . . . 11 LEU N . 50235 1 44 . 1 . 1 12 12 SER H H 1 8.18 0.020 . 1 . . . . . 12 SER H . 50235 1 45 . 1 . 1 12 12 SER C C 13 175.721 0.3 . 1 . . . . . 12 SER C . 50235 1 46 . 1 . 1 12 12 SER CA C 13 60.816 0.3 . 1 . . . . . 12 SER CA . 50235 1 47 . 1 . 1 12 12 SER CB C 13 62.622 0.3 . 1 . . . . . 12 SER CB . 50235 1 48 . 1 . 1 12 12 SER N N 15 114.228 0.3 . 1 . . . . . 12 SER N . 50235 1 49 . 1 . 1 13 13 MET H H 1 6.986 0.020 . 1 . . . . . 13 MET H . 50235 1 50 . 1 . 1 13 13 MET C C 13 174.048 0.3 . 1 . . . . . 13 MET C . 50235 1 51 . 1 . 1 13 13 MET CA C 13 52.291 0.3 . 1 . . . . . 13 MET CA . 50235 1 52 . 1 . 1 13 13 MET CB C 13 33.992 0.3 . 1 . . . . . 13 MET CB . 50235 1 53 . 1 . 1 13 13 MET N N 15 120.176 0.3 . 1 . . . . . 13 MET N . 50235 1 54 . 1 . 1 14 14 GLN H H 1 7.092 0.020 . 1 . . . . . 14 GLN H . 50235 1 55 . 1 . 1 14 14 GLN C C 13 175.641 0.3 . 1 . . . . . 14 GLN C . 50235 1 56 . 1 . 1 14 14 GLN CA C 13 57.367 0.3 . 1 . . . . . 14 GLN CA . 50235 1 57 . 1 . 1 14 14 GLN CB C 13 29.278 0.3 . 1 . . . . . 14 GLN CB . 50235 1 58 . 1 . 1 14 14 GLN N N 15 116.483 0.3 . 1 . . . . . 14 GLN N . 50235 1 59 . 1 . 1 15 15 THR H H 1 7.577 0.020 . 1 . . . . . 15 THR H . 50235 1 60 . 1 . 1 15 15 THR C C 13 174.125 0.3 . 1 . . . . . 15 THR C . 50235 1 61 . 1 . 1 15 15 THR CA C 13 59.098 0.3 . 1 . . . . . 15 THR CA . 50235 1 62 . 1 . 1 15 15 THR CB C 13 70.927 0.3 . 1 . . . . . 15 THR CB . 50235 1 63 . 1 . 1 15 15 THR N N 15 109.412 0.3 . 1 . . . . . 15 THR N . 50235 1 64 . 1 . 1 16 16 HIS H H 1 8.878 0.020 . 1 . . . . . 16 HIS H . 50235 1 65 . 1 . 1 16 16 HIS C C 13 177.318 0.3 . 1 . . . . . 16 HIS C . 50235 1 66 . 1 . 1 16 16 HIS CA C 13 61.346 0.3 . 1 . . . . . 16 HIS CA . 50235 1 67 . 1 . 1 16 16 HIS CB C 13 30.912 0.3 . 1 . . . . . 16 HIS CB . 50235 1 68 . 1 . 1 16 16 HIS N N 15 125.016 0.3 . 1 . . . . . 16 HIS N . 50235 1 69 . 1 . 1 17 17 ALA H H 1 8.635 0.020 . 1 . . . . . 17 ALA H . 50235 1 70 . 1 . 1 17 17 ALA C C 13 180.309 0.3 . 1 . . . . . 17 ALA C . 50235 1 71 . 1 . 1 17 17 ALA CA C 13 55.099 0.3 . 1 . . . . . 17 ALA CA . 50235 1 72 . 1 . 1 17 17 ALA CB C 13 17.971 0.3 . 1 . . . . . 17 ALA CB . 50235 1 73 . 1 . 1 17 17 ALA N N 15 117.942 0.3 . 1 . . . . . 17 ALA N . 50235 1 74 . 1 . 1 18 18 ALA H H 1 7.375 0.020 . 1 . . . . . 18 ALA H . 50235 1 75 . 1 . 1 18 18 ALA C C 13 180.309 0.3 . 1 . . . . . 18 ALA C . 50235 1 76 . 1 . 1 18 18 ALA CA C 13 54.895 0.3 . 1 . . . . . 18 ALA CA . 50235 1 77 . 1 . 1 18 18 ALA CB C 13 18.357 0.3 . 1 . . . . . 18 ALA CB . 50235 1 78 . 1 . 1 18 18 ALA N N 15 119.947 0.3 . 1 . . . . . 18 ALA N . 50235 1 79 . 1 . 1 19 19 ARG H H 1 7.508 0.020 . 1 . . . . . 19 ARG H . 50235 1 80 . 1 . 1 19 19 ARG C C 13 180.561 0.3 . 1 . . . . . 19 ARG C . 50235 1 81 . 1 . 1 19 19 ARG CA C 13 60.226 0.3 . 1 . . . . . 19 ARG CA . 50235 1 82 . 1 . 1 19 19 ARG CB C 13 29.113 0.3 . 1 . . . . . 19 ARG CB . 50235 1 83 . 1 . 1 19 19 ARG N N 15 116.198 0.3 . 1 . . . . . 19 ARG N . 50235 1 84 . 1 . 1 20 20 MET H H 1 8.828 0.020 . 1 . . . . . 20 MET H . 50235 1 85 . 1 . 1 20 20 MET C C 13 180.309 0.3 . 1 . . . . . 20 MET C . 50235 1 86 . 1 . 1 20 20 MET CA C 13 56.578 0.3 . 1 . . . . . 20 MET CA . 50235 1 87 . 1 . 1 20 20 MET CB C 13 29.554 0.3 . 1 . . . . . 20 MET CB . 50235 1 88 . 1 . 1 20 20 MET N N 15 119.466 0.3 . 1 . . . . . 20 MET N . 50235 1 89 . 1 . 1 21 21 ARG H H 1 7.534 0.020 . 1 . . . . . 21 ARG H . 50235 1 90 . 1 . 1 21 21 ARG C C 13 178.772 0.3 . 1 . . . . . 21 ARG C . 50235 1 91 . 1 . 1 21 21 ARG CA C 13 59.315 0.3 . 1 . . . . . 21 ARG CA . 50235 1 92 . 1 . 1 21 21 ARG CB C 13 29.609 0.3 . 1 . . . . . 21 ARG CB . 50235 1 93 . 1 . 1 21 21 ARG N N 15 119.702 0.3 . 1 . . . . . 21 ARG N . 50235 1 94 . 1 . 1 22 22 THR H H 1 7.368 0.020 . 1 . . . . . 22 THR H . 50235 1 95 . 1 . 1 22 22 THR C C 13 176.032 0.3 . 1 . . . . . 22 THR C . 50235 1 96 . 1 . 1 22 22 THR CA C 13 64.477 0.3 . 1 . . . . . 22 THR CA . 50235 1 97 . 1 . 1 22 22 THR CB C 13 69.353 0.3 . 1 . . . . . 22 THR CB . 50235 1 98 . 1 . 1 22 22 THR N N 15 107.179 0.3 . 1 . . . . . 22 THR N . 50235 1 99 . 1 . 1 23 23 PHE H H 1 7.556 0.020 . 1 . . . . . 23 PHE H . 50235 1 100 . 1 . 1 23 23 PHE C C 13 175.641 0.3 . 1 . . . . . 23 PHE C . 50235 1 101 . 1 . 1 23 23 PHE CA C 13 60.079 0.3 . 1 . . . . . 23 PHE CA . 50235 1 102 . 1 . 1 23 23 PHE CB C 13 37.828 0.3 . 1 . . . . . 23 PHE CB . 50235 1 103 . 1 . 1 23 23 PHE N N 15 117.89 0.3 . 1 . . . . . 23 PHE N . 50235 1 104 . 1 . 1 24 24 MET H H 1 7.246 0.020 . 1 . . . . . 24 MET H . 50235 1 105 . 1 . 1 24 24 MET C C 13 176.508 0.3 . 1 . . . . . 24 MET C . 50235 1 106 . 1 . 1 24 24 MET CA C 13 59.755 0.3 . 1 . . . . . 24 MET CA . 50235 1 107 . 1 . 1 24 24 MET CB C 13 32.202 0.3 . 1 . . . . . 24 MET CB . 50235 1 108 . 1 . 1 24 24 MET N N 15 122.427 0.3 . 1 . . . . . 24 MET N . 50235 1 109 . 1 . 1 25 25 TYR H H 1 8.535 0.020 . 1 . . . . . 25 TYR H . 50235 1 110 . 1 . 1 25 25 TYR C C 13 175.054 0.3 . 1 . . . . . 25 TYR C . 50235 1 111 . 1 . 1 25 25 TYR CA C 13 56.365 0.3 . 1 . . . . . 25 TYR CA . 50235 1 112 . 1 . 1 25 25 TYR CB C 13 36.734 0.3 . 1 . . . . . 25 TYR CB . 50235 1 113 . 1 . 1 25 25 TYR N N 15 114.891 0.3 . 1 . . . . . 25 TYR N . 50235 1 114 . 1 . 1 26 26 TRP H H 1 7.434 0.020 . 1 . . . . . 26 TRP H . 50235 1 115 . 1 . 1 26 26 TRP C C 13 174.159 0.3 . 1 . . . . . 26 TRP C . 50235 1 116 . 1 . 1 26 26 TRP CA C 13 54.43 0.3 . 1 . . . . . 26 TRP CA . 50235 1 117 . 1 . 1 26 26 TRP CB C 13 31.595 0.3 . 1 . . . . . 26 TRP CB . 50235 1 118 . 1 . 1 26 26 TRP N N 15 123.823 0.3 . 1 . . . . . 26 TRP N . 50235 1 119 . 1 . 1 28 28 SER H H 1 8.552 0.020 . 1 . . . . . 28 SER H . 50235 1 120 . 1 . 1 28 28 SER C C 13 174.487 0.3 . 1 . . . . . 28 SER C . 50235 1 121 . 1 . 1 28 28 SER CA C 13 60.296 0.3 . 1 . . . . . 28 SER CA . 50235 1 122 . 1 . 1 28 28 SER CB C 13 63.257 0.3 . 1 . . . . . 28 SER CB . 50235 1 123 . 1 . 1 28 28 SER N N 15 119.603 0.3 . 1 . . . . . 28 SER N . 50235 1 124 . 1 . 1 29 29 SER H H 1 7.5 0.020 . 1 . . . . . 29 SER H . 50235 1 125 . 1 . 1 29 29 SER C C 13 174.923 0.3 . 1 . . . . . 29 SER C . 50235 1 126 . 1 . 1 29 29 SER CA C 13 58.287 0.3 . 1 . . . . . 29 SER CA . 50235 1 127 . 1 . 1 29 29 SER CB C 13 63.118 0.3 . 1 . . . . . 29 SER CB . 50235 1 128 . 1 . 1 29 29 SER N N 15 111.813 0.3 . 1 . . . . . 29 SER N . 50235 1 129 . 1 . 1 30 30 VAL H H 1 6.988 0.020 . 1 . . . . . 30 VAL H . 50235 1 130 . 1 . 1 30 30 VAL C C 13 176.991 0.3 . 1 . . . . . 30 VAL C . 50235 1 131 . 1 . 1 30 30 VAL CA C 13 60.58 0.3 . 1 . . . . . 30 VAL CA . 50235 1 132 . 1 . 1 30 30 VAL CB C 13 31.595 0.3 . 1 . . . . . 30 VAL CB . 50235 1 133 . 1 . 1 30 30 VAL N N 15 124.763 0.3 . 1 . . . . . 30 VAL N . 50235 1 134 . 1 . 1 32 32 VAL H H 1 7.115 0.020 . 1 . . . . . 32 VAL H . 50235 1 135 . 1 . 1 32 32 VAL C C 13 173.824 0.3 . 1 . . . . . 32 VAL C . 50235 1 136 . 1 . 1 32 32 VAL CA C 13 61.454 0.3 . 1 . . . . . 32 VAL CA . 50235 1 137 . 1 . 1 32 32 VAL CB C 13 34.627 0.3 . 1 . . . . . 32 VAL CB . 50235 1 138 . 1 . 1 32 32 VAL N N 15 119.206 0.3 . 1 . . . . . 32 VAL N . 50235 1 139 . 1 . 1 33 33 GLN H H 1 8.368 0.020 . 1 . . . . . 33 GLN H . 50235 1 140 . 1 . 1 33 33 GLN C C 13 174.914 0.3 . 1 . . . . . 33 GLN C . 50235 1 141 . 1 . 1 33 33 GLN CA C 13 53.595 0.3 . 1 . . . . . 33 GLN CA . 50235 1 142 . 1 . 1 33 33 GLN CB C 13 28.451 0.3 . 1 . . . . . 33 GLN CB . 50235 1 143 . 1 . 1 33 33 GLN N N 15 123.005 0.3 . 1 . . . . . 33 GLN N . 50235 1 144 . 1 . 1 35 35 GLU H H 1 8.784 0.020 . 1 . . . . . 35 GLU H . 50235 1 145 . 1 . 1 35 35 GLU C C 13 179.387 0.3 . 1 . . . . . 35 GLU C . 50235 1 146 . 1 . 1 35 35 GLU CA C 13 60.315 0.3 . 1 . . . . . 35 GLU CA . 50235 1 147 . 1 . 1 35 35 GLU CB C 13 29.178 0.3 . 1 . . . . . 35 GLU CB . 50235 1 148 . 1 . 1 35 35 GLU N N 15 115.067 0.3 . 1 . . . . . 35 GLU N . 50235 1 149 . 1 . 1 36 36 GLN H H 1 6.84 0.020 . 1 . . . . . 36 GLN H . 50235 1 150 . 1 . 1 36 36 GLN C C 13 178.66 0.3 . 1 . . . . . 36 GLN C . 50235 1 151 . 1 . 1 36 36 GLN CA C 13 58.292 0.3 . 1 . . . . . 36 GLN CA . 50235 1 152 . 1 . 1 36 36 GLN CB C 13 28.892 0.3 . 1 . . . . . 36 GLN CB . 50235 1 153 . 1 . 1 36 36 GLN N N 15 115.725 0.3 . 1 . . . . . 36 GLN N . 50235 1 154 . 1 . 1 37 37 LEU H H 1 6.859 0.020 . 1 . . . . . 37 LEU H . 50235 1 155 . 1 . 1 37 37 LEU C C 13 177.971 0.3 . 1 . . . . . 37 LEU C . 50235 1 156 . 1 . 1 37 37 LEU CA C 13 58.184 0.3 . 1 . . . . . 37 LEU CA . 50235 1 157 . 1 . 1 37 37 LEU CB C 13 41.295 0.3 . 1 . . . . . 37 LEU CB . 50235 1 158 . 1 . 1 37 37 LEU N N 15 120.154 0.3 . 1 . . . . . 37 LEU N . 50235 1 159 . 1 . 1 38 38 ALA H H 1 8.93 0.020 . 1 . . . . . 38 ALA H . 50235 1 160 . 1 . 1 38 38 ALA C C 13 183.776 0.3 . 1 . . . . . 38 ALA C . 50235 1 161 . 1 . 1 38 38 ALA CA C 13 54.434 0.3 . 1 . . . . . 38 ALA CA . 50235 1 162 . 1 . 1 38 38 ALA CB C 13 17.419 0.3 . 1 . . . . . 38 ALA CB . 50235 1 163 . 1 . 1 38 38 ALA N N 15 121.82 0.3 . 1 . . . . . 38 ALA N . 50235 1 164 . 1 . 1 39 39 SER H H 1 8.11 0.020 . 1 . . . . . 39 SER H . 50235 1 165 . 1 . 1 39 39 SER C C 13 172.007 0.3 . 1 . . . . . 39 SER C . 50235 1 166 . 1 . 1 39 39 SER CA C 13 62.26 0.3 . 1 . . . . . 39 SER CA . 50235 1 167 . 1 . 1 39 39 SER CB C 13 63.118 0.3 . 1 . . . . . 39 SER CB . 50235 1 168 . 1 . 1 39 39 SER N N 15 116.791 0.3 . 1 . . . . . 39 SER N . 50235 1 169 . 1 . 1 40 40 ALA H H 1 6.569 0.020 . 1 . . . . . 40 ALA H . 50235 1 170 . 1 . 1 40 40 ALA C C 13 174.159 0.3 . 1 . . . . . 40 ALA C . 50235 1 171 . 1 . 1 40 40 ALA CA C 13 50.883 0.3 . 1 . . . . . 40 ALA CA . 50235 1 172 . 1 . 1 40 40 ALA CB C 13 17.585 0.3 . 1 . . . . . 40 ALA CB . 50235 1 173 . 1 . 1 40 40 ALA N N 15 119.531 0.3 . 1 . . . . . 40 ALA N . 50235 1 174 . 1 . 1 41 41 GLY H H 1 7.127 0.020 . 1 . . . . . 41 GLY H . 50235 1 175 . 1 . 1 41 41 GLY C C 13 172.203 0.3 . 1 . . . . . 41 GLY C . 50235 1 176 . 1 . 1 41 41 GLY CA C 13 45.25 0.3 . 1 . . . . . 41 GLY CA . 50235 1 177 . 1 . 1 41 41 GLY N N 15 101.831 0.3 . 1 . . . . . 41 GLY N . 50235 1 178 . 1 . 1 42 42 PHE H H 1 7.789 0.020 . 1 . . . . . 42 PHE H . 50235 1 179 . 1 . 1 42 42 PHE C C 13 174.243 0.3 . 1 . . . . . 42 PHE C . 50235 1 180 . 1 . 1 42 42 PHE CA C 13 58.193 0.3 . 1 . . . . . 42 PHE CA . 50235 1 181 . 1 . 1 42 42 PHE CB C 13 40.034 0.3 . 1 . . . . . 42 PHE CB . 50235 1 182 . 1 . 1 42 42 PHE N N 15 118.218 0.3 . 1 . . . . . 42 PHE N . 50235 1 183 . 1 . 1 43 43 TYR H H 1 8.79 0.020 . 1 . . . . . 43 TYR H . 50235 1 184 . 1 . 1 43 43 TYR C C 13 172.238 0.3 . 1 . . . . . 43 TYR C . 50235 1 185 . 1 . 1 43 43 TYR CA C 13 54.833 0.3 . 1 . . . . . 43 TYR CA . 50235 1 186 . 1 . 1 43 43 TYR CB C 13 41.688 0.3 . 1 . . . . . 43 TYR CB . 50235 1 187 . 1 . 1 43 43 TYR N N 15 114.578 0.3 . 1 . . . . . 43 TYR N . 50235 1 188 . 1 . 1 44 44 TYR H H 1 8.013 0.020 . 1 . . . . . 44 TYR H . 50235 1 189 . 1 . 1 44 44 TYR C C 13 176.885 0.3 . 1 . . . . . 44 TYR C . 50235 1 190 . 1 . 1 44 44 TYR CA C 13 54.413 0.3 . 1 . . . . . 44 TYR CA . 50235 1 191 . 1 . 1 44 44 TYR CB C 13 36.535 0.3 . 1 . . . . . 44 TYR CB . 50235 1 192 . 1 . 1 44 44 TYR N N 15 121.049 0.3 . 1 . . . . . 44 TYR N . 50235 1 193 . 1 . 1 45 45 VAL H H 1 7.813 0.020 . 1 . . . . . 45 VAL H . 50235 1 194 . 1 . 1 45 45 VAL C C 13 176.517 0.3 . 1 . . . . . 45 VAL C . 50235 1 195 . 1 . 1 45 45 VAL CA C 13 61.802 0.3 . 1 . . . . . 45 VAL CA . 50235 1 196 . 1 . 1 45 45 VAL CB C 13 31.036 0.3 . 1 . . . . . 45 VAL CB . 50235 1 197 . 1 . 1 45 45 VAL N N 15 120.748 0.3 . 1 . . . . . 45 VAL N . 50235 1 198 . 1 . 1 46 46 GLY H H 1 5.174 0.020 . 1 . . . . . 46 GLY H . 50235 1 199 . 1 . 1 46 46 GLY C C 13 171.875 0.3 . 1 . . . . . 46 GLY C . 50235 1 200 . 1 . 1 46 46 GLY N N 15 103.149 0.3 . 1 . . . . . 46 GLY N . 50235 1 201 . 1 . 1 47 47 ARG H H 1 6.305 0.020 . 1 . . . . . 47 ARG H . 50235 1 202 . 1 . 1 47 47 ARG C C 13 173.471 0.3 . 1 . . . . . 47 ARG C . 50235 1 203 . 1 . 1 47 47 ARG CA C 13 53.93 0.3 . 1 . . . . . 47 ARG CA . 50235 1 204 . 1 . 1 47 47 ARG CB C 13 32.753 0.3 . 1 . . . . . 47 ARG CB . 50235 1 205 . 1 . 1 47 47 ARG N N 15 115.718 0.3 . 1 . . . . . 47 ARG N . 50235 1 206 . 1 . 1 48 48 ASN H H 1 9.165 0.020 . 1 . . . . . 48 ASN H . 50235 1 207 . 1 . 1 48 48 ASN C C 13 172.927 0.3 . 1 . . . . . 48 ASN C . 50235 1 208 . 1 . 1 48 48 ASN CA C 13 54.891 0.3 . 1 . . . . . 48 ASN CA . 50235 1 209 . 1 . 1 48 48 ASN CB C 13 37.477 0.3 . 1 . . . . . 48 ASN CB . 50235 1 210 . 1 . 1 48 48 ASN N N 15 121.006 0.3 . 1 . . . . . 48 ASN N . 50235 1 211 . 1 . 1 49 49 ASP H H 1 8.302 0.020 . 1 . . . . . 49 ASP H . 50235 1 212 . 1 . 1 49 49 ASP C C 13 173.834 0.3 . 1 . . . . . 49 ASP C . 50235 1 213 . 1 . 1 49 49 ASP CA C 13 52.098 0.3 . 1 . . . . . 49 ASP CA . 50235 1 214 . 1 . 1 49 49 ASP CB C 13 41.193 0.3 . 1 . . . . . 49 ASP CB . 50235 1 215 . 1 . 1 49 49 ASP N N 15 124.994 0.3 . 1 . . . . . 49 ASP N . 50235 1 216 . 1 . 1 50 50 ASP H H 1 8.185 0.020 . 1 . . . . . 50 ASP H . 50235 1 217 . 1 . 1 50 50 ASP C C 13 176.447 0.3 . 1 . . . . . 50 ASP C . 50235 1 218 . 1 . 1 50 50 ASP CA C 13 55.687 0.3 . 1 . . . . . 50 ASP CA . 50235 1 219 . 1 . 1 50 50 ASP CB C 13 41.396 0.3 . 1 . . . . . 50 ASP CB . 50235 1 220 . 1 . 1 50 50 ASP N N 15 119.123 0.3 . 1 . . . . . 50 ASP N . 50235 1 221 . 1 . 1 51 51 VAL H H 1 9.07 0.020 . 1 . . . . . 51 VAL H . 50235 1 222 . 1 . 1 51 51 VAL C C 13 174.415 0.3 . 1 . . . . . 51 VAL C . 50235 1 223 . 1 . 1 51 51 VAL CA C 13 57.839 0.3 . 1 . . . . . 51 VAL CA . 50235 1 224 . 1 . 1 51 51 VAL CB C 13 35.806 0.3 . 1 . . . . . 51 VAL CB . 50235 1 225 . 1 . 1 51 51 VAL N N 15 114.534 0.3 . 1 . . . . . 51 VAL N . 50235 1 226 . 1 . 1 52 52 LYS H H 1 7.919 0.020 . 1 . . . . . 52 LYS H . 50235 1 227 . 1 . 1 52 52 LYS C C 13 174.995 0.3 . 1 . . . . . 52 LYS C . 50235 1 228 . 1 . 1 52 52 LYS CA C 13 53.477 0.3 . 1 . . . . . 52 LYS CA . 50235 1 229 . 1 . 1 52 52 LYS CB C 13 37.848 0.3 . 1 . . . . . 52 LYS CB . 50235 1 230 . 1 . 1 52 52 LYS N N 15 115.889 0.3 . 1 . . . . . 52 LYS N . 50235 1 231 . 1 . 1 53 53 CYS H H 1 8.309 0.020 . 1 . . . . . 53 CYS H . 50235 1 232 . 1 . 1 53 53 CYS C C 13 180.438 0.3 . 1 . . . . . 53 CYS C . 50235 1 233 . 1 . 1 53 53 CYS CA C 13 57.531 0.3 . 1 . . . . . 53 CYS CA . 50235 1 234 . 1 . 1 53 53 CYS CB C 13 31.264 0.3 . 1 . . . . . 53 CYS CB . 50235 1 235 . 1 . 1 53 53 CYS N N 15 121.335 0.3 . 1 . . . . . 53 CYS N . 50235 1 236 . 1 . 1 54 54 PHE H H 1 8.811 0.020 . 1 . . . . . 54 PHE H . 50235 1 237 . 1 . 1 54 54 PHE C C 13 171.585 0.3 . 1 . . . . . 54 PHE C . 50235 1 238 . 1 . 1 54 54 PHE CA C 13 60.329 0.3 . 1 . . . . . 54 PHE CA . 50235 1 239 . 1 . 1 54 54 PHE CB C 13 39.578 0.3 . 1 . . . . . 54 PHE CB . 50235 1 240 . 1 . 1 54 54 PHE N N 15 129.651 0.3 . 1 . . . . . 54 PHE N . 50235 1 241 . 1 . 1 55 55 CYS H H 1 9.091 0.020 . 1 . . . . . 55 CYS H . 50235 1 242 . 1 . 1 55 55 CYS C C 13 175.503 0.3 . 1 . . . . . 55 CYS C . 50235 1 243 . 1 . 1 55 55 CYS CA C 13 61.111 0.3 . 1 . . . . . 55 CYS CA . 50235 1 244 . 1 . 1 55 55 CYS CB C 13 26.52 0.3 . 1 . . . . . 55 CYS CB . 50235 1 245 . 1 . 1 55 55 CYS N N 15 125.796 0.3 . 1 . . . . . 55 CYS N . 50235 1 246 . 1 . 1 56 56 CYS H H 1 8.447 0.020 . 1 . . . . . 56 CYS H . 50235 1 247 . 1 . 1 56 56 CYS C C 13 176.78 0.3 . 1 . . . . . 56 CYS C . 50235 1 248 . 1 . 1 56 56 CYS CA C 13 59.637 0.3 . 1 . . . . . 56 CYS CA . 50235 1 249 . 1 . 1 56 56 CYS CB C 13 31.531 0.3 . 1 . . . . . 56 CYS CB . 50235 1 250 . 1 . 1 56 56 CYS N N 15 118.695 0.3 . 1 . . . . . 56 CYS N . 50235 1 251 . 1 . 1 57 57 ASP H H 1 7.381 0.020 . 1 . . . . . 57 ASP H . 50235 1 252 . 1 . 1 57 57 ASP C C 13 174.27 0.3 . 1 . . . . . 57 ASP C . 50235 1 253 . 1 . 1 57 57 ASP CA C 13 55.923 0.3 . 1 . . . . . 57 ASP CA . 50235 1 254 . 1 . 1 57 57 ASP CB C 13 42.432 0.3 . 1 . . . . . 57 ASP CB . 50235 1 255 . 1 . 1 57 57 ASP N N 15 120.286 0.3 . 1 . . . . . 57 ASP N . 50235 1 256 . 1 . 1 58 58 GLY H H 1 8.579 0.020 . 1 . . . . . 58 GLY H . 50235 1 257 . 1 . 1 58 58 GLY C C 13 172.274 0.3 . 1 . . . . . 58 GLY C . 50235 1 258 . 1 . 1 58 58 GLY CA C 13 44.487 0.3 . 1 . . . . . 58 GLY CA . 50235 1 259 . 1 . 1 58 58 GLY N N 15 111.798 0.3 . 1 . . . . . 58 GLY N . 50235 1 260 . 1 . 1 59 59 GLY H H 1 7.623 0.020 . 1 . . . . . 59 GLY H . 50235 1 261 . 1 . 1 59 59 GLY C C 13 173.979 0.3 . 1 . . . . . 59 GLY C . 50235 1 262 . 1 . 1 59 59 GLY CA C 13 43.455 0.3 . 1 . . . . . 59 GLY CA . 50235 1 263 . 1 . 1 59 59 GLY N N 15 112.143 0.3 . 1 . . . . . 59 GLY N . 50235 1 264 . 1 . 1 60 60 LEU H H 1 8.456 0.020 . 1 . . . . . 60 LEU H . 50235 1 265 . 1 . 1 60 60 LEU C C 13 174.088 0.3 . 1 . . . . . 60 LEU C . 50235 1 266 . 1 . 1 60 60 LEU CA C 13 53.654 0.3 . 1 . . . . . 60 LEU CA . 50235 1 267 . 1 . 1 60 60 LEU CB C 13 49.244 0.3 . 1 . . . . . 60 LEU CB . 50235 1 268 . 1 . 1 60 60 LEU N N 15 124.329 0.3 . 1 . . . . . 60 LEU N . 50235 1 269 . 1 . 1 61 61 ARG H H 1 8.305 0.020 . 1 . . . . . 61 ARG H . 50235 1 270 . 1 . 1 61 61 ARG C C 13 173.979 0.3 . 1 . . . . . 61 ARG C . 50235 1 271 . 1 . 1 61 61 ARG CA C 13 53.889 0.3 . 1 . . . . . 61 ARG CA . 50235 1 272 . 1 . 1 61 61 ARG CB C 13 35.247 0.3 . 1 . . . . . 61 ARG CB . 50235 1 273 . 1 . 1 61 61 ARG N N 15 115.938 0.3 . 1 . . . . . 61 ARG N . 50235 1 274 . 1 . 1 62 62 CYS H H 1 10.451 0.020 . 1 . . . . . 62 CYS H . 50235 1 275 . 1 . 1 62 62 CYS C C 13 175.249 0.3 . 1 . . . . . 62 CYS C . 50235 1 276 . 1 . 1 62 62 CYS CA C 13 58.535 0.3 . 1 . . . . . 62 CYS CA . 50235 1 277 . 1 . 1 62 62 CYS CB C 13 24.966 0.3 . 1 . . . . . 62 CYS CB . 50235 1 278 . 1 . 1 62 62 CYS N N 15 119.467 0.3 . 1 . . . . . 62 CYS N . 50235 1 279 . 1 . 1 63 63 TRP H H 1 8.681 0.020 . 1 . . . . . 63 TRP H . 50235 1 280 . 1 . 1 63 63 TRP C C 13 176.483 0.3 . 1 . . . . . 63 TRP C . 50235 1 281 . 1 . 1 63 63 TRP CA C 13 58.399 0.3 . 1 . . . . . 63 TRP CA . 50235 1 282 . 1 . 1 63 63 TRP CB C 13 29.054 0.3 . 1 . . . . . 63 TRP CB . 50235 1 283 . 1 . 1 63 63 TRP N N 15 121.298 0.3 . 1 . . . . . 63 TRP N . 50235 1 284 . 1 . 1 64 64 GLU H H 1 8.922 0.020 . 1 . . . . . 64 GLU H . 50235 1 285 . 1 . 1 64 64 GLU C C 13 175.794 0.3 . 1 . . . . . 64 GLU C . 50235 1 286 . 1 . 1 64 64 GLU CA C 13 54.091 0.3 . 1 . . . . . 64 GLU CA . 50235 1 287 . 1 . 1 64 64 GLU CB C 13 32.533 0.3 . 1 . . . . . 64 GLU CB . 50235 1 288 . 1 . 1 64 64 GLU N N 15 123.556 0.3 . 1 . . . . . 64 GLU N . 50235 1 289 . 1 . 1 65 65 SER H H 1 8.785 0.020 . 1 . . . . . 65 SER H . 50235 1 290 . 1 . 1 65 65 SER C C 13 174.778 0.3 . 1 . . . . . 65 SER C . 50235 1 291 . 1 . 1 65 65 SER CA C 13 60.344 0.3 . 1 . . . . . 65 SER CA . 50235 1 292 . 1 . 1 65 65 SER CB C 13 62.681 0.3 . 1 . . . . . 65 SER CB . 50235 1 293 . 1 . 1 65 65 SER N N 15 114.967 0.3 . 1 . . . . . 65 SER N . 50235 1 294 . 1 . 1 66 66 GLY H H 1 9.03 0.020 . 1 . . . . . 66 GLY H . 50235 1 295 . 1 . 1 66 66 GLY C C 13 174.778 0.3 . 1 . . . . . 66 GLY C . 50235 1 296 . 1 . 1 66 66 GLY CA C 13 44.847 0.3 . 1 . . . . . 66 GLY CA . 50235 1 297 . 1 . 1 66 66 GLY N N 15 115.705 0.3 . 1 . . . . . 66 GLY N . 50235 1 298 . 1 . 1 67 67 ASP H H 1 8.224 0.020 . 1 . . . . . 67 ASP H . 50235 1 299 . 1 . 1 67 67 ASP C C 13 175.685 0.3 . 1 . . . . . 67 ASP C . 50235 1 300 . 1 . 1 67 67 ASP CA C 13 55.088 0.3 . 1 . . . . . 67 ASP CA . 50235 1 301 . 1 . 1 67 67 ASP CB C 13 41.413 0.3 . 1 . . . . . 67 ASP CB . 50235 1 302 . 1 . 1 67 67 ASP N N 15 122.41 0.3 . 1 . . . . . 67 ASP N . 50235 1 303 . 1 . 1 68 68 ASP H H 1 9.751 0.020 . 1 . . . . . 68 ASP H . 50235 1 304 . 1 . 1 68 68 ASP C C 13 175.902 0.3 . 1 . . . . . 68 ASP C . 50235 1 305 . 1 . 1 68 68 ASP CA C 13 49.77 0.3 . 1 . . . . . 68 ASP CA . 50235 1 306 . 1 . 1 68 68 ASP CB C 13 43.495 0.3 . 1 . . . . . 68 ASP CB . 50235 1 307 . 1 . 1 68 68 ASP N N 15 123.132 0.3 . 1 . . . . . 68 ASP N . 50235 1 308 . 1 . 1 70 70 TRP H H 1 8.524 0.020 . 1 . . . . . 70 TRP H . 50235 1 309 . 1 . 1 70 70 TRP C C 13 179.204 0.3 . 1 . . . . . 70 TRP C . 50235 1 310 . 1 . 1 70 70 TRP CA C 13 60.374 0.3 . 1 . . . . . 70 TRP CA . 50235 1 311 . 1 . 1 70 70 TRP CB C 13 30.182 0.3 . 1 . . . . . 70 TRP CB . 50235 1 312 . 1 . 1 70 70 TRP N N 15 116.039 0.3 . 1 . . . . . 70 TRP N . 50235 1 313 . 1 . 1 71 71 VAL H H 1 7.638 0.020 . 1 . . . . . 71 VAL H . 50235 1 314 . 1 . 1 71 71 VAL C C 13 178.37 0.3 . 1 . . . . . 71 VAL C . 50235 1 315 . 1 . 1 71 71 VAL CA C 13 66.711 0.3 . 1 . . . . . 71 VAL CA . 50235 1 316 . 1 . 1 71 71 VAL CB C 13 31.762 0.3 . 1 . . . . . 71 VAL CB . 50235 1 317 . 1 . 1 71 71 VAL N N 15 120.744 0.3 . 1 . . . . . 71 VAL N . 50235 1 318 . 1 . 1 72 72 GLU H H 1 8.686 0.020 . 1 . . . . . 72 GLU H . 50235 1 319 . 1 . 1 72 72 GLU C C 13 178.262 0.3 . 1 . . . . . 72 GLU C . 50235 1 320 . 1 . 1 72 72 GLU CA C 13 58.625 0.3 . 1 . . . . . 72 GLU CA . 50235 1 321 . 1 . 1 72 72 GLU CB C 13 30.169 0.3 . 1 . . . . . 72 GLU CB . 50235 1 322 . 1 . 1 72 72 GLU N N 15 115.838 0.3 . 1 . . . . . 72 GLU N . 50235 1 323 . 1 . 1 73 73 HIS H H 1 8.324 0.020 . 1 . . . . . 73 HIS H . 50235 1 324 . 1 . 1 73 73 HIS C C 13 176.546 0.3 . 1 . . . . . 73 HIS C . 50235 1 325 . 1 . 1 73 73 HIS CA C 13 59.784 0.3 . 1 . . . . . 73 HIS CA . 50235 1 326 . 1 . 1 73 73 HIS CB C 13 30.271 0.3 . 1 . . . . . 73 HIS CB . 50235 1 327 . 1 . 1 73 73 HIS N N 15 118.743 0.3 . 1 . . . . . 73 HIS N . 50235 1 328 . 1 . 1 74 74 ALA H H 1 7.922 0.020 . 1 . . . . . 74 ALA H . 50235 1 329 . 1 . 1 74 74 ALA C C 13 177.43 0.3 . 1 . . . . . 74 ALA C . 50235 1 330 . 1 . 1 74 74 ALA CA C 13 54.007 0.3 . 1 . . . . . 74 ALA CA . 50235 1 331 . 1 . 1 74 74 ALA CB C 13 19.901 0.3 . 1 . . . . . 74 ALA CB . 50235 1 332 . 1 . 1 74 74 ALA N N 15 116.865 0.3 . 1 . . . . . 74 ALA N . 50235 1 333 . 1 . 1 75 75 LYS H H 1 8.532 0.020 . 1 . . . . . 75 LYS H . 50235 1 334 . 1 . 1 75 75 LYS C C 13 177.905 0.3 . 1 . . . . . 75 LYS C . 50235 1 335 . 1 . 1 75 75 LYS CA C 13 58.93 0.3 . 1 . . . . . 75 LYS CA . 50235 1 336 . 1 . 1 75 75 LYS CB C 13 33.305 0.3 . 1 . . . . . 75 LYS CB . 50235 1 337 . 1 . 1 75 75 LYS N N 15 118.493 0.3 . 1 . . . . . 75 LYS N . 50235 1 338 . 1 . 1 76 76 TRP H H 1 7.018 0.020 . 1 . . . . . 76 TRP H . 50235 1 339 . 1 . 1 76 76 TRP C C 13 175.685 0.3 . 1 . . . . . 76 TRP C . 50235 1 340 . 1 . 1 76 76 TRP CA C 13 56.561 0.3 . 1 . . . . . 76 TRP CA . 50235 1 341 . 1 . 1 76 76 TRP CB C 13 30.416 0.3 . 1 . . . . . 76 TRP CB . 50235 1 342 . 1 . 1 76 76 TRP N N 15 114.349 0.3 . 1 . . . . . 76 TRP N . 50235 1 343 . 1 . 1 77 77 PHE H H 1 7.897 0.020 . 1 . . . . . 77 PHE H . 50235 1 344 . 1 . 1 77 77 PHE C C 13 172.566 0.3 . 1 . . . . . 77 PHE C . 50235 1 345 . 1 . 1 77 77 PHE CA C 13 54.685 0.3 . 1 . . . . . 77 PHE CA . 50235 1 346 . 1 . 1 77 77 PHE CB C 13 40.034 0.3 . 1 . . . . . 77 PHE CB . 50235 1 347 . 1 . 1 77 77 PHE N N 15 118.026 0.3 . 1 . . . . . 77 PHE N . 50235 1 348 . 1 . 1 79 79 ARG H H 1 8.157 0.020 . 1 . . . . . 79 ARG H . 50235 1 349 . 1 . 1 79 79 ARG C C 13 176.312 0.3 . 1 . . . . . 79 ARG C . 50235 1 350 . 1 . 1 79 79 ARG CA C 13 54.799 0.3 . 1 . . . . . 79 ARG CA . 50235 1 351 . 1 . 1 79 79 ARG CB C 13 28.894 0.3 . 1 . . . . . 79 ARG CB . 50235 1 352 . 1 . 1 79 79 ARG N N 15 115.256 0.3 . 1 . . . . . 79 ARG N . 50235 1 353 . 1 . 1 80 80 CYS H H 1 7.637 0.020 . 1 . . . . . 80 CYS H . 50235 1 354 . 1 . 1 80 80 CYS C C 13 176.338 0.3 . 1 . . . . . 80 CYS C . 50235 1 355 . 1 . 1 80 80 CYS CA C 13 60.875 0.3 . 1 . . . . . 80 CYS CA . 50235 1 356 . 1 . 1 80 80 CYS CB C 13 30.383 0.3 . 1 . . . . . 80 CYS CB . 50235 1 357 . 1 . 1 80 80 CYS N N 15 124.405 0.3 . 1 . . . . . 80 CYS N . 50235 1 358 . 1 . 1 81 81 GLU H H 1 8.861 0.020 . 1 . . . . . 81 GLU H . 50235 1 359 . 1 . 1 81 81 GLU C C 13 178.492 0.3 . 1 . . . . . 81 GLU C . 50235 1 360 . 1 . 1 81 81 GLU CA C 13 60.315 0.3 . 1 . . . . . 81 GLU CA . 50235 1 361 . 1 . 1 81 81 GLU CB C 13 29.797 0.3 . 1 . . . . . 81 GLU CB . 50235 1 362 . 1 . 1 81 81 GLU N N 15 129.646 0.3 . 1 . . . . . 81 GLU N . 50235 1 363 . 1 . 1 82 82 PHE H H 1 8.168 0.020 . 1 . . . . . 82 PHE H . 50235 1 364 . 1 . 1 82 82 PHE C C 13 175.334 0.3 . 1 . . . . . 82 PHE C . 50235 1 365 . 1 . 1 82 82 PHE CA C 13 61.523 0.3 . 1 . . . . . 82 PHE CA . 50235 1 366 . 1 . 1 82 82 PHE CB C 13 39.758 0.3 . 1 . . . . . 82 PHE CB . 50235 1 367 . 1 . 1 82 82 PHE N N 15 124.469 0.3 . 1 . . . . . 82 PHE N . 50235 1 368 . 1 . 1 83 83 LEU H H 1 8.044 0.020 . 1 . . . . . 83 LEU H . 50235 1 369 . 1 . 1 83 83 LEU C C 13 177.535 0.3 . 1 . . . . . 83 LEU C . 50235 1 370 . 1 . 1 83 83 LEU CA C 13 58.104 0.3 . 1 . . . . . 83 LEU CA . 50235 1 371 . 1 . 1 83 83 LEU CB C 13 42.184 0.3 . 1 . . . . . 83 LEU CB . 50235 1 372 . 1 . 1 83 83 LEU N N 15 124.627 0.3 . 1 . . . . . 83 LEU N . 50235 1 373 . 1 . 1 84 84 ILE H H 1 7.961 0.020 . 1 . . . . . 84 ILE H . 50235 1 374 . 1 . 1 84 84 ILE C C 13 179.247 0.3 . 1 . . . . . 84 ILE C . 50235 1 375 . 1 . 1 84 84 ILE CA C 13 65.208 0.3 . 1 . . . . . 84 ILE CA . 50235 1 376 . 1 . 1 84 84 ILE CB C 13 37.883 0.3 . 1 . . . . . 84 ILE CB . 50235 1 377 . 1 . 1 84 84 ILE N N 15 117.601 0.3 . 1 . . . . . 84 ILE N . 50235 1 378 . 1 . 1 85 85 ARG H H 1 8.116 0.020 . 1 . . . . . 85 ARG H . 50235 1 379 . 1 . 1 85 85 ARG C C 13 178.241 0.3 . 1 . . . . . 85 ARG C . 50235 1 380 . 1 . 1 85 85 ARG CA C 13 59.216 0.3 . 1 . . . . . 85 ARG CA . 50235 1 381 . 1 . 1 85 85 ARG CB C 13 29.995 0.3 . 1 . . . . . 85 ARG CB . 50235 1 382 . 1 . 1 85 85 ARG N N 15 120.286 0.3 . 1 . . . . . 85 ARG N . 50235 1 383 . 1 . 1 86 86 MET H H 1 7.938 0.020 . 1 . . . . . 86 MET H . 50235 1 384 . 1 . 1 86 86 MET C C 13 178.38 0.3 . 1 . . . . . 86 MET C . 50235 1 385 . 1 . 1 86 86 MET CA C 13 55.438 0.3 . 1 . . . . . 86 MET CA . 50235 1 386 . 1 . 1 86 86 MET CB C 13 32.077 0.3 . 1 . . . . . 86 MET CB . 50235 1 387 . 1 . 1 86 86 MET N N 15 113.933 0.3 . 1 . . . . . 86 MET N . 50235 1 388 . 1 . 1 87 87 LYS H H 1 7.991 0.020 . 1 . . . . . 87 LYS H . 50235 1 389 . 1 . 1 87 87 LYS C C 13 177.402 0.3 . 1 . . . . . 87 LYS C . 50235 1 390 . 1 . 1 87 87 LYS CA C 13 53.199 0.3 . 1 . . . . . 87 LYS CA . 50235 1 391 . 1 . 1 87 87 LYS CB C 13 32.202 0.3 . 1 . . . . . 87 LYS CB . 50235 1 392 . 1 . 1 87 87 LYS N N 15 114.918 0.3 . 1 . . . . . 87 LYS N . 50235 1 393 . 1 . 1 88 88 GLY H H 1 7.64 0.020 . 1 . . . . . 88 GLY H . 50235 1 394 . 1 . 1 88 88 GLY C C 13 173.013 0.3 . 1 . . . . . 88 GLY C . 50235 1 395 . 1 . 1 88 88 GLY CA C 13 44.203 0.3 . 1 . . . . . 88 GLY CA . 50235 1 396 . 1 . 1 88 88 GLY N N 15 109.616 0.3 . 1 . . . . . 88 GLY N . 50235 1 397 . 1 . 1 89 89 GLN H H 1 8.671 0.020 . 1 . . . . . 89 GLN H . 50235 1 398 . 1 . 1 89 89 GLN C C 13 177.206 0.3 . 1 . . . . . 89 GLN C . 50235 1 399 . 1 . 1 89 89 GLN CA C 13 57.633 0.3 . 1 . . . . . 89 GLN CA . 50235 1 400 . 1 . 1 89 89 GLN CB C 13 29.058 0.3 . 1 . . . . . 89 GLN CB . 50235 1 401 . 1 . 1 89 89 GLN N N 15 121.057 0.3 . 1 . . . . . 89 GLN N . 50235 1 402 . 1 . 1 90 90 GLU H H 1 8.901 0.020 . 1 . . . . . 90 GLU H . 50235 1 403 . 1 . 1 90 90 GLU C C 13 178.604 0.3 . 1 . . . . . 90 GLU C . 50235 1 404 . 1 . 1 90 90 GLU CA C 13 60.344 0.3 . 1 . . . . . 90 GLU CA . 50235 1 405 . 1 . 1 90 90 GLU CB C 13 28.175 0.3 . 1 . . . . . 90 GLU CB . 50235 1 406 . 1 . 1 90 90 GLU N N 15 117.354 0.3 . 1 . . . . . 90 GLU N . 50235 1 407 . 1 . 1 91 91 PHE H H 1 7.693 0.020 . 1 . . . . . 91 PHE H . 50235 1 408 . 1 . 1 91 91 PHE C C 13 176.2 0.3 . 1 . . . . . 91 PHE C . 50235 1 409 . 1 . 1 91 91 PHE CA C 13 60.639 0.3 . 1 . . . . . 91 PHE CA . 50235 1 410 . 1 . 1 91 91 PHE CB C 13 39.799 0.3 . 1 . . . . . 91 PHE CB . 50235 1 411 . 1 . 1 91 91 PHE N N 15 120.819 0.3 . 1 . . . . . 91 PHE N . 50235 1 412 . 1 . 1 92 92 VAL H H 1 6.966 0.020 . 1 . . . . . 92 VAL H . 50235 1 413 . 1 . 1 92 92 VAL C C 13 177.615 0.3 . 1 . . . . . 92 VAL C . 50235 1 414 . 1 . 1 92 92 VAL CA C 13 67.064 0.3 . 1 . . . . . 92 VAL CA . 50235 1 415 . 1 . 1 92 92 VAL CB C 13 31.264 0.3 . 1 . . . . . 92 VAL CB . 50235 1 416 . 1 . 1 92 92 VAL N N 15 118.35 0.3 . 1 . . . . . 92 VAL N . 50235 1 417 . 1 . 1 93 93 ASP H H 1 8.787 0.020 . 1 . . . . . 93 ASP H . 50235 1 418 . 1 . 1 93 93 ASP C C 13 179.275 0.3 . 1 . . . . . 93 ASP C . 50235 1 419 . 1 . 1 93 93 ASP CA C 13 57.186 0.3 . 1 . . . . . 93 ASP CA . 50235 1 420 . 1 . 1 93 93 ASP CB C 13 39.538 0.3 . 1 . . . . . 93 ASP CB . 50235 1 421 . 1 . 1 93 93 ASP N N 15 119.105 0.3 . 1 . . . . . 93 ASP N . 50235 1 422 . 1 . 1 94 94 GLU H H 1 7.891 0.020 . 1 . . . . . 94 GLU H . 50235 1 423 . 1 . 1 94 94 GLU C C 13 178.912 0.3 . 1 . . . . . 94 GLU C . 50235 1 424 . 1 . 1 94 94 GLU CA C 13 59.206 0.3 . 1 . . . . . 94 GLU CA . 50235 1 425 . 1 . 1 94 94 GLU CB C 13 28.506 0.3 . 1 . . . . . 94 GLU CB . 50235 1 426 . 1 . 1 94 94 GLU N N 15 121.442 0.3 . 1 . . . . . 94 GLU N . 50235 1 427 . 1 . 1 95 95 ILE H H 1 7.358 0.020 . 1 . . . . . 95 ILE H . 50235 1 428 . 1 . 1 95 95 ILE C C 13 178.8 0.3 . 1 . . . . . 95 ILE C . 50235 1 429 . 1 . 1 95 95 ILE CA C 13 62.936 0.3 . 1 . . . . . 95 ILE CA . 50235 1 430 . 1 . 1 95 95 ILE CB C 13 35.741 0.3 . 1 . . . . . 95 ILE CB . 50235 1 431 . 1 . 1 95 95 ILE N N 15 119.732 0.3 . 1 . . . . . 95 ILE N . 50235 1 432 . 1 . 1 96 96 GLN H H 1 8.545 0.020 . 1 . . . . . 96 GLN H . 50235 1 433 . 1 . 1 96 96 GLN C C 13 177.583 0.3 . 1 . . . . . 96 GLN C . 50235 1 434 . 1 . 1 96 96 GLN CA C 13 57.692 0.3 . 1 . . . . . 96 GLN CA . 50235 1 435 . 1 . 1 96 96 GLN CB C 13 28.451 0.3 . 1 . . . . . 96 GLN CB . 50235 1 436 . 1 . 1 96 96 GLN N N 15 117.127 0.3 . 1 . . . . . 96 GLN N . 50235 1 437 . 1 . 1 97 97 GLY H H 1 7.635 0.020 . 1 . . . . . 97 GLY H . 50235 1 438 . 1 . 1 97 97 GLY C C 13 174.299 0.3 . 1 . . . . . 97 GLY C . 50235 1 439 . 1 . 1 97 97 GLY CA C 13 45.443 0.3 . 1 . . . . . 97 GLY CA . 50235 1 440 . 1 . 1 97 97 GLY N N 15 104.941 0.3 . 1 . . . . . 97 GLY N . 50235 1 441 . 1 . 1 98 98 ARG H H 1 7.381 0.020 . 1 . . . . . 98 ARG H . 50235 1 442 . 1 . 1 98 98 ARG C C 13 175.11 0.3 . 1 . . . . . 98 ARG C . 50235 1 443 . 1 . 1 98 98 ARG CA C 13 56.515 0.3 . 1 . . . . . 98 ARG CA . 50235 1 444 . 1 . 1 98 98 ARG CB C 13 30.437 0.3 . 1 . . . . . 98 ARG CB . 50235 1 445 . 1 . 1 98 98 ARG N N 15 119.422 0.3 . 1 . . . . . 98 ARG N . 50235 1 446 . 1 . 1 99 99 TYR H H 1 7.227 0.020 . 1 . . . . . 99 TYR H . 50235 1 447 . 1 . 1 99 99 TYR C C 13 180.225 0.3 . 1 . . . . . 99 TYR C . 50235 1 448 . 1 . 1 99 99 TYR CA C 13 59.213 0.3 . 1 . . . . . 99 TYR CA . 50235 1 449 . 1 . 1 99 99 TYR CB C 13 39.538 0.3 . 1 . . . . . 99 TYR CB . 50235 1 450 . 1 . 1 99 99 TYR N N 15 123.937 0.3 . 1 . . . . . 99 TYR N . 50235 1 stop_ save_