data_51111 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51111 _Entry.Title ; The 1H, 15N, and 13C resonance assignments of the low-complexity domain from the oncogenic fusion protein EWS-FLI1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-29 _Entry.Accession_date 2021-09-29 _Entry.Last_release_date 2021-09-29 _Entry.Original_release_date 2021-09-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Courtney Johnson . N. . 0000-0003-4008-3480 51111 2 Xiaoping Xu . . . . 51111 3 Stephen Holloway . P. . . 51111 4 David Libich . S. . 0000-0001-6492-2803 51111 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Biochemistry and Structural Biology' . 51111 2 . "Greehey Children's Cancer Research Institute" . 51111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 341 51111 '15N chemical shifts' 109 51111 '1H chemical shifts' 110 51111 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-26 2021-09-29 update BMRB 'update entry citation' 51111 1 . . 2022-02-18 2021-09-29 original author 'original release' 51111 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51112 'low-complexity domain from the oncogenic fusion protein EWS-FLI1, 91-199' 51111 BMRB 51113 'low-complexity domain from the oncogenic fusion protein EWS-FLI1, 171-264' 51111 BMRB 51114 'low-complexity domain from the oncogenic fusion protein EWS-FLI1, 1-264' 51111 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51111 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34994941 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The 1H, 15N and 13C resonance assignments of the low-complexity domain from the oncogenic fusion protein EWS-FLI1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _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 67 _Citation.Page_last 73 _Citation.Year 2022 _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 Courtney Johnson . N. . . 51111 1 2 Xiaoping Xu . . . . 51111 1 3 Stephen Holloway . P. . . 51111 1 4 David Libich . S. . . 51111 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51111 _Assembly.ID 1 _Assembly.Name 'EWSR1 1-120' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'EWSR1 1-120' 1 $entity_1 . . yes native no no . . . 51111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51111 _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 ; GAASTDYSTYSQAAAQQGYS AYTAQPTQGYAQTTQAYGQQ SYGTYGQPTDVSYTQAQTTA TYGQTAYATSYGQPPTGYTT PTAPQAYSQPVQGYGTGAYD TTTATVTTTQASYAAQSAYG T ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Numbering starts at 0' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 0 GLY . 51111 1 2 1 ALA . 51111 1 3 2 ALA . 51111 1 4 3 SER . 51111 1 5 4 THR . 51111 1 6 5 ASP . 51111 1 7 6 TYR . 51111 1 8 7 SER . 51111 1 9 8 THR . 51111 1 10 9 TYR . 51111 1 11 10 SER . 51111 1 12 11 GLN . 51111 1 13 12 ALA . 51111 1 14 13 ALA . 51111 1 15 14 ALA . 51111 1 16 15 GLN . 51111 1 17 16 GLN . 51111 1 18 17 GLY . 51111 1 19 18 TYR . 51111 1 20 19 SER . 51111 1 21 20 ALA . 51111 1 22 21 TYR . 51111 1 23 22 THR . 51111 1 24 23 ALA . 51111 1 25 24 GLN . 51111 1 26 25 PRO . 51111 1 27 26 THR . 51111 1 28 27 GLN . 51111 1 29 28 GLY . 51111 1 30 29 TYR . 51111 1 31 30 ALA . 51111 1 32 31 GLN . 51111 1 33 32 THR . 51111 1 34 33 THR . 51111 1 35 34 GLN . 51111 1 36 35 ALA . 51111 1 37 36 TYR . 51111 1 38 37 GLY . 51111 1 39 38 GLN . 51111 1 40 39 GLN . 51111 1 41 40 SER . 51111 1 42 41 TYR . 51111 1 43 42 GLY . 51111 1 44 43 THR . 51111 1 45 44 TYR . 51111 1 46 45 GLY . 51111 1 47 46 GLN . 51111 1 48 47 PRO . 51111 1 49 48 THR . 51111 1 50 49 ASP . 51111 1 51 50 VAL . 51111 1 52 51 SER . 51111 1 53 52 TYR . 51111 1 54 53 THR . 51111 1 55 54 GLN . 51111 1 56 55 ALA . 51111 1 57 56 GLN . 51111 1 58 57 THR . 51111 1 59 58 THR . 51111 1 60 59 ALA . 51111 1 61 60 THR . 51111 1 62 61 TYR . 51111 1 63 62 GLY . 51111 1 64 63 GLN . 51111 1 65 64 THR . 51111 1 66 65 ALA . 51111 1 67 66 TYR . 51111 1 68 67 ALA . 51111 1 69 68 THR . 51111 1 70 69 SER . 51111 1 71 70 TYR . 51111 1 72 71 GLY . 51111 1 73 72 GLN . 51111 1 74 73 PRO . 51111 1 75 74 PRO . 51111 1 76 75 THR . 51111 1 77 76 GLY . 51111 1 78 77 TYR . 51111 1 79 78 THR . 51111 1 80 79 THR . 51111 1 81 80 PRO . 51111 1 82 81 THR . 51111 1 83 82 ALA . 51111 1 84 83 PRO . 51111 1 85 84 GLN . 51111 1 86 85 ALA . 51111 1 87 86 TYR . 51111 1 88 87 SER . 51111 1 89 88 GLN . 51111 1 90 89 PRO . 51111 1 91 90 VAL . 51111 1 92 91 GLN . 51111 1 93 92 GLY . 51111 1 94 93 TYR . 51111 1 95 94 GLY . 51111 1 96 95 THR . 51111 1 97 96 GLY . 51111 1 98 97 ALA . 51111 1 99 98 TYR . 51111 1 100 99 ASP . 51111 1 101 100 THR . 51111 1 102 101 THR . 51111 1 103 102 THR . 51111 1 104 103 ALA . 51111 1 105 104 THR . 51111 1 106 105 VAL . 51111 1 107 106 THR . 51111 1 108 107 THR . 51111 1 109 108 THR . 51111 1 110 109 GLN . 51111 1 111 110 ALA . 51111 1 112 111 SER . 51111 1 113 112 TYR . 51111 1 114 113 ALA . 51111 1 115 114 ALA . 51111 1 116 115 GLN . 51111 1 117 116 SER . 51111 1 118 117 ALA . 51111 1 119 118 TYR . 51111 1 120 119 GLY . 51111 1 121 120 THR . 51111 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 51111 1 . ALA 2 2 51111 1 . ALA 3 3 51111 1 . SER 4 4 51111 1 . THR 5 5 51111 1 . ASP 6 6 51111 1 . TYR 7 7 51111 1 . SER 8 8 51111 1 . THR 9 9 51111 1 . TYR 10 10 51111 1 . SER 11 11 51111 1 . GLN 12 12 51111 1 . ALA 13 13 51111 1 . ALA 14 14 51111 1 . ALA 15 15 51111 1 . GLN 16 16 51111 1 . GLN 17 17 51111 1 . GLY 18 18 51111 1 . TYR 19 19 51111 1 . SER 20 20 51111 1 . ALA 21 21 51111 1 . TYR 22 22 51111 1 . THR 23 23 51111 1 . ALA 24 24 51111 1 . GLN 25 25 51111 1 . PRO 26 26 51111 1 . THR 27 27 51111 1 . GLN 28 28 51111 1 . GLY 29 29 51111 1 . TYR 30 30 51111 1 . ALA 31 31 51111 1 . GLN 32 32 51111 1 . THR 33 33 51111 1 . THR 34 34 51111 1 . GLN 35 35 51111 1 . ALA 36 36 51111 1 . TYR 37 37 51111 1 . GLY 38 38 51111 1 . GLN 39 39 51111 1 . GLN 40 40 51111 1 . SER 41 41 51111 1 . TYR 42 42 51111 1 . GLY 43 43 51111 1 . THR 44 44 51111 1 . TYR 45 45 51111 1 . GLY 46 46 51111 1 . GLN 47 47 51111 1 . PRO 48 48 51111 1 . THR 49 49 51111 1 . ASP 50 50 51111 1 . VAL 51 51 51111 1 . SER 52 52 51111 1 . TYR 53 53 51111 1 . THR 54 54 51111 1 . GLN 55 55 51111 1 . ALA 56 56 51111 1 . GLN 57 57 51111 1 . THR 58 58 51111 1 . THR 59 59 51111 1 . ALA 60 60 51111 1 . THR 61 61 51111 1 . TYR 62 62 51111 1 . GLY 63 63 51111 1 . GLN 64 64 51111 1 . THR 65 65 51111 1 . ALA 66 66 51111 1 . TYR 67 67 51111 1 . ALA 68 68 51111 1 . THR 69 69 51111 1 . SER 70 70 51111 1 . TYR 71 71 51111 1 . GLY 72 72 51111 1 . GLN 73 73 51111 1 . PRO 74 74 51111 1 . PRO 75 75 51111 1 . THR 76 76 51111 1 . GLY 77 77 51111 1 . TYR 78 78 51111 1 . THR 79 79 51111 1 . THR 80 80 51111 1 . PRO 81 81 51111 1 . THR 82 82 51111 1 . ALA 83 83 51111 1 . PRO 84 84 51111 1 . GLN 85 85 51111 1 . ALA 86 86 51111 1 . TYR 87 87 51111 1 . SER 88 88 51111 1 . GLN 89 89 51111 1 . PRO 90 90 51111 1 . VAL 91 91 51111 1 . GLN 92 92 51111 1 . GLY 93 93 51111 1 . TYR 94 94 51111 1 . GLY 95 95 51111 1 . THR 96 96 51111 1 . GLY 97 97 51111 1 . ALA 98 98 51111 1 . TYR 99 99 51111 1 . ASP 100 100 51111 1 . THR 101 101 51111 1 . THR 102 102 51111 1 . THR 103 103 51111 1 . ALA 104 104 51111 1 . THR 105 105 51111 1 . VAL 106 106 51111 1 . THR 107 107 51111 1 . THR 108 108 51111 1 . THR 109 109 51111 1 . GLN 110 110 51111 1 . ALA 111 111 51111 1 . SER 112 112 51111 1 . TYR 113 113 51111 1 . ALA 114 114 51111 1 . ALA 115 115 51111 1 . GLN 116 116 51111 1 . SER 117 117 51111 1 . ALA 118 118 51111 1 . TYR 119 119 51111 1 . GLY 120 120 51111 1 . THR 121 121 51111 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 51111 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51111 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 51111 _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 . . pAG8H-GFP . . . 51111 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51111 _Sample.ID 1 _Sample.Name EWSR1_1-120 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM MES pH 5.5, 0.1mM PMSF, 1mM EDTA' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'EWSR1 1-120' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . mM . . . . 51111 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 51111 1 3 PMSF 'natural abundance' . . . . . . 0.1 . . mM . . . . 51111 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51111 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 51111 _Sample_condition_list.ID 1 _Sample_condition_list.Name EWSR1_1-120 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 51111 1 pressure 1 . atm 51111 1 temperature 298 . K 51111 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51111 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51111 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51111 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51111 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51111 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51111 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51111 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51111 4 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 51111 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51111 _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' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51111 1 2 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51111 1 3 '3D HNCACO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51111 1 4 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51111 1 5 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51111 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 51111 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _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 na protons . . . . ppm 42.928 internal direct 1 . . . . . 51111 1 H 1 water protons . . . . ppm 8.210 internal direct 1 . . . . . 51111 1 N 15 na protons . . . . ppm 118.771 internal direct 1 . . . . . 51111 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 51111 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EWSR1_1-120 _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' . . . 51111 1 2 '3D HNCO' . . . 51111 1 3 '3D HNCACO' . . . 51111 1 4 '3D HN(CO)CACB' . . . 51111 1 5 '3D HNCACB' . . . 51111 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 2 $software_2 . . 51111 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 ALA C C 13 177.967 0.006 . 1 . . 549 . . 2 ALA C . 51111 1 2 . 1 . 1 3 3 ALA CA C 13 52.68 . . 1 . . 547 . . 2 ALA CA . 51111 1 3 . 1 . 1 3 3 ALA CB C 13 19.608 . . 1 . . 548 . . 2 ALA CB . 51111 1 4 . 1 . 1 4 4 SER H H 1 8.495 0.003 . 1 . . 488 . . 3 SER H . 51111 1 5 . 1 . 1 4 4 SER C C 13 174.898 0.015 . 1 . . 556 . . 3 SER C . 51111 1 6 . 1 . 1 4 4 SER CA C 13 58.714 0.039 . 1 . . 545 . . 3 SER CA . 51111 1 7 . 1 . 1 4 4 SER CB C 13 63.655 0.034 . 1 . . 546 . . 3 SER CB . 51111 1 8 . 1 . 1 4 4 SER N N 15 115.454 0.007 . 1 . . 489 . . 3 SER N . 51111 1 9 . 1 . 1 5 5 THR H H 1 8.079 0.002 . 1 . . 157 . . 4 THR H . 51111 1 10 . 1 . 1 5 5 THR C C 13 173.982 0.009 . 1 . . 273 . . 4 THR C . 51111 1 11 . 1 . 1 5 5 THR CA C 13 61.959 0.022 . 1 . . 274 . . 4 THR CA . 51111 1 12 . 1 . 1 5 5 THR CB C 13 69.693 0.066 . 1 . . 272 . . 4 THR CB . 51111 1 13 . 1 . 1 5 5 THR N N 15 115.093 0.012 . 1 . . 158 . . 4 THR N . 51111 1 14 . 1 . 1 6 6 ASP H H 1 8.168 0.001 . 1 . . 11 . . 5 ASP H . 51111 1 15 . 1 . 1 6 6 ASP C C 13 175.968 0.005 . 1 . . 463 . . 5 ASP C . 51111 1 16 . 1 . 1 6 6 ASP CA C 13 54.187 0.018 . 1 . . 461 . . 5 ASP CA . 51111 1 17 . 1 . 1 6 6 ASP CB C 13 41.018 0.008 . 1 . . 462 . . 5 ASP CB . 51111 1 18 . 1 . 1 6 6 ASP N N 15 122.803 0.008 . 1 . . 12 . . 5 ASP N . 51111 1 19 . 1 . 1 7 7 TYR H H 1 8.184 0.002 . 1 . . 155 . . 6 TYR H . 51111 1 20 . 1 . 1 7 7 TYR C C 13 176.24 0.003 . 1 . . 278 . . 6 TYR C . 51111 1 21 . 1 . 1 7 7 TYR CA C 13 58.413 0.03 . 1 . . 277 . . 6 TYR CA . 51111 1 22 . 1 . 1 7 7 TYR CB C 13 38.342 0.044 . 1 . . 279 . . 6 TYR CB . 51111 1 23 . 1 . 1 7 7 TYR N N 15 121.445 0.01 . 1 . . 156 . . 6 TYR N . 51111 1 24 . 1 . 1 8 8 SER H H 1 8.285 0.001 . 1 . . 57 . . 7 SER H . 51111 1 25 . 1 . 1 8 8 SER C C 13 174.926 0.025 . 1 . . 276 . . 7 SER C . 51111 1 26 . 1 . 1 8 8 SER CA C 13 59.189 0.015 . 1 . . 470 . . 7 SER CA . 51111 1 27 . 1 . 1 8 8 SER CB C 13 63.724 0.047 . 1 . . 275 . . 7 SER CB . 51111 1 28 . 1 . 1 8 8 SER N N 15 117.043 0.006 . 1 . . 58 . . 7 SER N . 51111 1 29 . 1 . 1 9 9 THR H H 1 8.001 0.002 . 1 . . 193 . . 8 THR H . 51111 1 30 . 1 . 1 9 9 THR C C 13 174.616 0.003 . 1 . . 318 . . 8 THR C . 51111 1 31 . 1 . 1 9 9 THR CA C 13 62.498 0.02 . 1 . . 317 . . 8 THR CA . 51111 1 32 . 1 . 1 9 9 THR CB C 13 69.65 0.019 . 1 . . 319 . . 8 THR CB . 51111 1 33 . 1 . 1 9 9 THR N N 15 115.202 0.014 . 1 . . 194 . . 8 THR N . 51111 1 34 . 1 . 1 10 10 TYR H H 1 8.02 0.001 . 1 . . 125 . . 9 TYR H . 51111 1 35 . 1 . 1 10 10 TYR C C 13 176.011 0.003 . 1 . . 316 . . 9 TYR C . 51111 1 36 . 1 . 1 10 10 TYR CA C 13 58.501 0.014 . 1 . . 314 . . 9 TYR CA . 51111 1 37 . 1 . 1 10 10 TYR CB C 13 38.472 0.076 . 1 . . 315 . . 9 TYR CB . 51111 1 38 . 1 . 1 10 10 TYR N N 15 122.125 0.014 . 1 . . 126 . . 9 TYR N . 51111 1 39 . 1 . 1 11 11 SER H H 1 8.057 0.002 . 1 . . 53 . . 10 SER H . 51111 1 40 . 1 . 1 11 11 SER C C 13 174.639 0.003 . 1 . . 465 . . 10 SER C . 51111 1 41 . 1 . 1 11 11 SER CA C 13 58.558 0.055 . 1 . . 469 . . 10 SER CA . 51111 1 42 . 1 . 1 11 11 SER CB C 13 63.731 0.051 . 1 . . 464 . . 10 SER CB . 51111 1 43 . 1 . 1 11 11 SER N N 15 117.148 0.011 . 1 . . 54 . . 10 SER N . 51111 1 44 . 1 . 1 12 12 GLN H H 1 8.248 0.001 . 1 . . 65 . . 11 GLN H . 51111 1 45 . 1 . 1 12 12 GLN C C 13 176.116 0.008 . 1 . . 479 . . 11 GLN C . 51111 1 46 . 1 . 1 12 12 GLN CA C 13 56.426 0.018 . 1 . . 323 . . 11 GLN CA . 51111 1 47 . 1 . 1 12 12 GLN CB C 13 29.117 0.04 . 1 . . 570 . . 11 GLN CB . 51111 1 48 . 1 . 1 12 12 GLN N N 15 122.426 0.007 . 1 . . 66 . . 11 GLN N . 51111 1 49 . 1 . 1 13 13 ALA H H 1 8.138 0.002 . 1 . . 9 . . 12 ALA H . 51111 1 50 . 1 . 1 13 13 ALA C C 13 177.978 0.013 . 1 . . 357 . . 12 ALA C . 51111 1 51 . 1 . 1 13 13 ALA CA C 13 52.989 0.078 . 1 . . 356 . . 12 ALA CA . 51111 1 52 . 1 . 1 13 13 ALA CB C 13 18.896 0.014 . 1 . . 358 . . 12 ALA CB . 51111 1 53 . 1 . 1 13 13 ALA N N 15 124.249 0.004 . 1 . . 10 . . 12 ALA N . 51111 1 54 . 1 . 1 14 14 ALA H H 1 8.078 0.002 . 1 . . 97 . . 13 ALA H . 51111 1 55 . 1 . 1 14 14 ALA C C 13 177.959 0.005 . 1 . . 372 . . 13 ALA C . 51111 1 56 . 1 . 1 14 14 ALA CA C 13 52.905 0.067 . 1 . . 371 . . 13 ALA CA . 51111 1 57 . 1 . 1 14 14 ALA CB C 13 18.907 0.042 . 1 . . 370 . . 13 ALA CB . 51111 1 58 . 1 . 1 14 14 ALA N N 15 122.368 0.035 . 1 . . 98 . . 13 ALA N . 51111 1 59 . 1 . 1 15 15 ALA H H 1 8.044 0.001 . 1 . . 115 . . 14 ALA H . 51111 1 60 . 1 . 1 15 15 ALA C C 13 178.086 0.004 . 1 . . 375 . . 14 ALA C . 51111 1 61 . 1 . 1 15 15 ALA CA C 13 52.803 0.005 . 1 . . 374 . . 14 ALA CA . 51111 1 62 . 1 . 1 15 15 ALA CB C 13 18.976 0.069 . 1 . . 373 . . 14 ALA CB . 51111 1 63 . 1 . 1 15 15 ALA N N 15 122.253 0.003 . 1 . . 116 . . 14 ALA N . 51111 1 64 . 1 . 1 16 16 GLN H H 1 8.14 0.001 . 1 . . 25 . . 15 GLN H . 51111 1 65 . 1 . 1 16 16 GLN C C 13 176.141 0 . 1 . . 265 . . 15 GLN C . 51111 1 66 . 1 . 1 16 16 GLN CA C 13 55.967 0.095 . 1 . . 264 . . 15 GLN CA . 51111 1 67 . 1 . 1 16 16 GLN CB C 13 29.255 0.034 . 1 . . 263 . . 15 GLN CB . 51111 1 68 . 1 . 1 16 16 GLN N N 15 118.682 0.006 . 1 . . 26 . . 15 GLN N . 51111 1 69 . 1 . 1 17 17 GLN H H 1 8.272 0.001 . 1 . . 171 . . 16 GLN H . 51111 1 70 . 1 . 1 17 17 GLN C C 13 176.394 0.004 . 1 . . 300 . . 16 GLN C . 51111 1 71 . 1 . 1 17 17 GLN CA C 13 56.142 0.024 . 1 . . 298 . . 16 GLN CA . 51111 1 72 . 1 . 1 17 17 GLN CB C 13 29.301 0.029 . 1 . . 299 . . 16 GLN CB . 51111 1 73 . 1 . 1 17 17 GLN N N 15 120.828 0.011 . 1 . . 172 . . 16 GLN N . 51111 1 74 . 1 . 1 18 18 GLY H H 1 8.327 0.002 . 1 . . 143 . . 17 GLY H . 51111 1 75 . 1 . 1 18 18 GLY C C 13 173.813 0.022 . 1 . . 296 . . 17 GLY C . 51111 1 76 . 1 . 1 18 18 GLY CA C 13 45.222 0.02 . 1 . . 297 . . 17 GLY CA . 51111 1 77 . 1 . 1 18 18 GLY N N 15 109.658 0.01 . 1 . . 144 . . 17 GLY N . 51111 1 78 . 1 . 1 19 19 TYR H H 1 8.021 0.001 . 1 . . 121 . . 18 TYR H . 51111 1 79 . 1 . 1 19 19 TYR C C 13 175.877 0.009 . 1 . . 266 . . 18 TYR C . 51111 1 80 . 1 . 1 19 19 TYR CA C 13 58.119 0.074 . 1 . . 267 . . 18 TYR CA . 51111 1 81 . 1 . 1 19 19 TYR CB C 13 38.94 0.019 . 1 . . 271 . . 18 TYR CB . 51111 1 82 . 1 . 1 19 19 TYR N N 15 120.225 0.004 . 1 . . 122 . . 18 TYR N . 51111 1 83 . 1 . 1 20 20 SER H H 1 8.12 0.002 . 1 . . 37 . . 19 SER H . 51111 1 84 . 1 . 1 20 20 SER C C 13 173.863 0.005 . 1 . . 440 . . 19 SER C . 51111 1 85 . 1 . 1 20 20 SER CA C 13 58.011 0.072 . 1 . . 445 . . 19 SER CA . 51111 1 86 . 1 . 1 20 20 SER CB C 13 63.959 0.036 . 1 . . 441 . . 19 SER CB . 51111 1 87 . 1 . 1 20 20 SER N N 15 117.933 0.013 . 1 . . 38 . . 19 SER N . 51111 1 88 . 1 . 1 21 21 ALA H H 1 8.171 0.001 . 1 . . 13 . . 20 ALA H . 51111 1 89 . 1 . 1 21 21 ALA C C 13 177.317 0.005 . 1 . . 490 . . 20 ALA C . 51111 1 90 . 1 . 1 21 21 ALA CA C 13 52.66 0.012 . 1 . . 481 . . 20 ALA CA . 51111 1 91 . 1 . 1 21 21 ALA CB C 13 19.136 0.037 . 1 . . 269 . . 20 ALA CB . 51111 1 92 . 1 . 1 21 21 ALA N N 15 125.777 0.007 . 1 . . 14 . . 20 ALA N . 51111 1 93 . 1 . 1 22 22 TYR H H 1 8.023 0.002 . 1 . . 19 . . 21 TYR H . 51111 1 94 . 1 . 1 22 22 TYR C C 13 175.845 0.006 . 1 . . 491 . . 21 TYR C . 51111 1 95 . 1 . 1 22 22 TYR CA C 13 58.045 0.03 . 1 . . 485 . . 21 TYR CA . 51111 1 96 . 1 . 1 22 22 TYR CB C 13 38.778 0.062 . 1 . . 286 . . 21 TYR CB . 51111 1 97 . 1 . 1 22 22 TYR N N 15 118.819 0.011 . 1 . . 20 . . 21 TYR N . 51111 1 98 . 1 . 1 23 23 THR H H 1 7.831 0.002 . 1 . . 135 . . 22 THR H . 51111 1 99 . 1 . 1 23 23 THR C C 13 173.55 0.005 . 1 . . 285 . . 22 THR C . 51111 1 100 . 1 . 1 23 23 THR CA C 13 61.578 0.009 . 1 . . 283 . . 22 THR CA . 51111 1 101 . 1 . 1 23 23 THR CB C 13 69.902 0.048 . 1 . . 284 . . 22 THR CB . 51111 1 102 . 1 . 1 23 23 THR N N 15 116.343 0.016 . 1 . . 136 . . 22 THR N . 51111 1 103 . 1 . 1 24 24 ALA H H 1 8.117 0.002 . 1 . . 117 . . 23 ALA H . 51111 1 104 . 1 . 1 24 24 ALA C C 13 177.202 0.004 . 1 . . 281 . . 23 ALA C . 51111 1 105 . 1 . 1 24 24 ALA CA C 13 52.403 0.014 . 1 . . 280 . . 23 ALA CA . 51111 1 106 . 1 . 1 24 24 ALA CB C 13 19.216 0.044 . 1 . . 282 . . 23 ALA CB . 51111 1 107 . 1 . 1 24 24 ALA N N 15 126.501 0.013 . 1 . . 118 . . 23 ALA N . 51111 1 108 . 1 . 1 25 25 GLN H H 1 8.238 0.002 . 1 . . 15 . . 24 GLN H . 51111 1 109 . 1 . 1 25 25 GLN C C 13 174.124 . . 1 . . 444 . . 24 GLN C . 51111 1 110 . 1 . 1 25 25 GLN CA C 13 53.664 0.004 . 1 . . 443 . . 24 GLN CA . 51111 1 111 . 1 . 1 25 25 GLN CB C 13 29 . . 1 . . 442 . . 24 GLN CB . 51111 1 112 . 1 . 1 25 25 GLN N N 15 120.441 0.015 . 1 . . 16 . . 24 GLN N . 51111 1 113 . 1 . 1 26 26 PRO C C 13 177.124 0 . 1 . . 496 . . 25 PRO C . 51111 1 114 . 1 . 1 26 26 PRO CA C 13 63.36 0.033 . 1 . . 495 . . 25 PRO CA . 51111 1 115 . 1 . 1 26 26 PRO CB C 13 32.042 0.037 . 1 . . 494 . . 25 PRO CB . 51111 1 116 . 1 . 1 27 27 THR H H 1 8.2 0.002 . 1 . . 173 . . 26 THR H . 51111 1 117 . 1 . 1 27 27 THR C C 13 174.616 0.002 . 1 . . 340 . . 26 THR C . 51111 1 118 . 1 . 1 27 27 THR CA C 13 62.122 0.073 . 1 . . 338 . . 26 THR CA . 51111 1 119 . 1 . 1 27 27 THR CB C 13 69.866 0.026 . 1 . . 339 . . 26 THR CB . 51111 1 120 . 1 . 1 27 27 THR N N 15 114.325 0.013 . 1 . . 174 . . 26 THR N . 51111 1 121 . 1 . 1 28 28 GLN H H 1 8.349 0.002 . 1 . . 105 . . 27 GLN H . 51111 1 122 . 1 . 1 28 28 GLN C C 13 176.151 0.004 . 1 . . 336 . . 27 GLN C . 51111 1 123 . 1 . 1 28 28 GLN CA C 13 55.942 0.014 . 1 . . 337 . . 27 GLN CA . 51111 1 124 . 1 . 1 28 28 GLN CB C 13 29.386 0.041 . 1 . . 335 . . 27 GLN CB . 51111 1 125 . 1 . 1 28 28 GLN N N 15 122.23 0.008 . 1 . . 106 . . 27 GLN N . 51111 1 126 . 1 . 1 29 29 GLY H H 1 8.346 0.004 . 1 . . 85 . . 28 GLY H . 51111 1 127 . 1 . 1 29 29 GLY C C 13 173.686 0.03 . 1 . . 333 . . 28 GLY C . 51111 1 128 . 1 . 1 29 29 GLY CA C 13 45.165 0.024 . 1 . . 334 . . 28 GLY CA . 51111 1 129 . 1 . 1 29 29 GLY N N 15 109.977 0.031 . 1 . . 86 . . 28 GLY N . 51111 1 130 . 1 . 1 30 30 TYR H H 1 8.002 0.001 . 1 . . 141 . . 29 TYR H . 51111 1 131 . 1 . 1 30 30 TYR C C 13 175.628 0.007 . 1 . . 455 . . 29 TYR C . 51111 1 132 . 1 . 1 30 30 TYR CA C 13 57.943 0.019 . 1 . . 332 . . 29 TYR CA . 51111 1 133 . 1 . 1 30 30 TYR CB C 13 38.836 0.021 . 1 . . 454 . . 29 TYR CB . 51111 1 134 . 1 . 1 30 30 TYR N N 15 119.959 0.006 . 1 . . 142 . . 29 TYR N . 51111 1 135 . 1 . 1 31 31 ALA H H 1 8.221 0.003 . 1 . . 63 . . 30 ALA H . 51111 1 136 . 1 . 1 31 31 ALA C C 13 177.289 0.001 . 1 . . 449 . . 30 ALA C . 51111 1 137 . 1 . 1 31 31 ALA CA C 13 52.469 0.036 . 1 . . 451 . . 30 ALA CA . 51111 1 138 . 1 . 1 31 31 ALA CB C 13 19.351 0.04 . 1 . . 450 . . 30 ALA CB . 51111 1 139 . 1 . 1 31 31 ALA N N 15 125.467 0.004 . 1 . . 64 . . 30 ALA N . 51111 1 140 . 1 . 1 32 32 GLN H H 1 8.257 0.002 . 1 . . 159 . . 31 GLN H . 51111 1 141 . 1 . 1 32 32 GLN C C 13 176.266 . . 1 . . 222 . . 31 GLN C . 51111 1 142 . 1 . 1 32 32 GLN CA C 13 55.937 . . 1 . . 453 . . 31 GLN CA . 51111 1 143 . 1 . 1 32 32 GLN CB C 13 29.316 . . 1 . . 452 . . 31 GLN CB . 51111 1 144 . 1 . 1 32 32 GLN N N 15 119.529 0.004 . 1 . . 160 . . 31 GLN N . 51111 1 145 . 1 . 1 33 33 THR C C 13 174.721 0.001 . 1 . . 555 . . 32 THR C . 51111 1 146 . 1 . 1 33 33 THR CA C 13 62.092 0.045 . 1 . . 568 . . 32 THR CA . 51111 1 147 . 1 . 1 33 33 THR CB C 13 69.876 0.001 . 1 . . 569 . . 32 THR CB . 51111 1 148 . 1 . 1 34 34 THR H H 1 8.122 0.003 . 1 . . 127 . . 33 THR H . 51111 1 149 . 1 . 1 34 34 THR C C 13 174.454 0.001 . 1 . . 398 . . 33 THR C . 51111 1 150 . 1 . 1 34 34 THR CA C 13 62.121 0.059 . 1 . . 399 . . 33 THR CA . 51111 1 151 . 1 . 1 34 34 THR CB C 13 69.823 0.046 . 1 . . 397 . . 33 THR CB . 51111 1 152 . 1 . 1 34 34 THR N N 15 115.958 0.012 . 1 . . 128 . . 33 THR N . 51111 1 153 . 1 . 1 35 35 GLN H H 1 8.311 0.003 . 1 . . 55 . . 34 GLN H . 51111 1 154 . 1 . 1 35 35 GLN C C 13 175.411 0.007 . 1 . . 342 . . 34 GLN C . 51111 1 155 . 1 . 1 35 35 GLN CA C 13 55.858 0.053 . 1 . . 341 . . 34 GLN CA . 51111 1 156 . 1 . 1 35 35 GLN CB C 13 29.404 0.064 . 1 . . 343 . . 34 GLN CB . 51111 1 157 . 1 . 1 35 35 GLN N N 15 122.673 0.008 . 1 . . 56 . . 34 GLN N . 51111 1 158 . 1 . 1 36 36 ALA H H 1 8.212 0.002 . 1 . . 73 . . 35 ALA H . 51111 1 159 . 1 . 1 36 36 ALA C C 13 177.216 0.024 . 1 . . 539 . . 35 ALA C . 51111 1 160 . 1 . 1 36 36 ALA CA C 13 52.507 0.045 . 1 . . 538 . . 35 ALA CA . 51111 1 161 . 1 . 1 36 36 ALA CB C 13 19.339 0.016 . 1 . . 230 . . 35 ALA CB . 51111 1 162 . 1 . 1 36 36 ALA N N 15 125.051 0.013 . 1 . . 74 . . 35 ALA N . 51111 1 163 . 1 . 1 37 37 TYR H H 1 8.102 0.002 . 1 . . 536 . . 36 TYR H . 51111 1 164 . 1 . 1 37 37 TYR C C 13 176.485 0.001 . 1 . . 554 . . 36 TYR C . 51111 1 165 . 1 . 1 37 37 TYR CA C 13 58.14 0.08 . 1 . . 567 . . 36 TYR CA . 51111 1 166 . 1 . 1 37 37 TYR CB C 13 38.717 0.031 . 1 . . 566 . . 36 TYR CB . 51111 1 167 . 1 . 1 37 37 TYR N N 15 119.373 0.003 . 1 . . 537 . . 36 TYR N . 51111 1 168 . 1 . 1 38 38 GLY H H 1 8.245 0.002 . 1 . . 187 . . 37 GLY H . 51111 1 169 . 1 . 1 38 38 GLY C C 13 174.069 0.004 . 1 . . 223 . . 37 GLY C . 51111 1 170 . 1 . 1 38 38 GLY CA C 13 45.315 0.006 . 1 . . 224 . . 37 GLY CA . 51111 1 171 . 1 . 1 38 38 GLY N N 15 110.509 0.016 . 1 . . 188 . . 37 GLY N . 51111 1 172 . 1 . 1 39 39 GLN H H 1 8.14 0.002 . 1 . . 151 . . 38 GLN H . 51111 1 173 . 1 . 1 39 39 GLN C C 13 176.013 0.005 . 1 . . 418 . . 38 GLN C . 51111 1 174 . 1 . 1 39 39 GLN CA C 13 55.923 0.044 . 1 . . 220 . . 38 GLN CA . 51111 1 175 . 1 . 1 39 39 GLN CB C 13 29.374 0.07 . 1 . . 221 . . 38 GLN CB . 51111 1 176 . 1 . 1 39 39 GLN N N 15 119.709 0.008 . 1 . . 152 . . 38 GLN N . 51111 1 177 . 1 . 1 40 40 GLN H H 1 8.418 0.001 . 1 . . 163 . . 39 GLN H . 51111 1 178 . 1 . 1 40 40 GLN C C 13 175.769 0.002 . 1 . . 466 . . 39 GLN C . 51111 1 179 . 1 . 1 40 40 GLN CA C 13 55.904 0.038 . 1 . . 497 . . 39 GLN CA . 51111 1 180 . 1 . 1 40 40 GLN CB C 13 29.292 0.03 . 1 . . 467 . . 39 GLN CB . 51111 1 181 . 1 . 1 40 40 GLN N N 15 121.293 0.007 . 1 . . 164 . . 39 GLN N . 51111 1 182 . 1 . 1 41 41 SER H H 1 8.236 0.003 . 1 . . 189 . . 40 SER H . 51111 1 183 . 1 . 1 41 41 SER C C 13 174.085 0.012 . 1 . . 308 . . 40 SER C . 51111 1 184 . 1 . 1 41 41 SER CA C 13 58.233 0.04 . 1 . . 310 . . 40 SER CA . 51111 1 185 . 1 . 1 41 41 SER CB C 13 63.809 0.012 . 1 . . 309 . . 40 SER CB . 51111 1 186 . 1 . 1 41 41 SER N N 15 116.616 0.004 . 1 . . 190 . . 40 SER N . 51111 1 187 . 1 . 1 42 42 TYR H H 1 8.192 0.003 . 1 . . 191 . . 41 TYR H . 51111 1 188 . 1 . 1 42 42 TYR C C 13 176.238 0.006 . 1 . . 307 . . 41 TYR C . 51111 1 189 . 1 . 1 42 42 TYR CA C 13 58.084 0.044 . 1 . . 498 . . 41 TYR CA . 51111 1 190 . 1 . 1 42 42 TYR CB C 13 38.89 0.062 . 1 . . 468 . . 41 TYR CB . 51111 1 191 . 1 . 1 42 42 TYR N N 15 121.984 0.009 . 1 . . 192 . . 41 TYR N . 51111 1 192 . 1 . 1 43 43 GLY H H 1 8.264 0.002 . 1 . . 43 . . 42 GLY H . 51111 1 193 . 1 . 1 43 43 GLY C C 13 174.135 0.015 . 1 . . 348 . . 42 GLY C . 51111 1 194 . 1 . 1 43 43 GLY CA C 13 45.302 0.004 . 1 . . 347 . . 42 GLY CA . 51111 1 195 . 1 . 1 43 43 GLY N N 15 110.053 0.009 . 1 . . 44 . . 42 GLY N . 51111 1 196 . 1 . 1 44 44 THR H H 1 7.957 0.002 . 1 . . 83 . . 43 THR H . 51111 1 197 . 1 . 1 44 44 THR C C 13 174.343 0.011 . 1 . . 473 . . 43 THR C . 51111 1 198 . 1 . 1 44 44 THR CA C 13 62.141 0.078 . 1 . . 231 . . 43 THR CA . 51111 1 199 . 1 . 1 44 44 THR CB C 13 69.873 0.025 . 1 . . 227 . . 43 THR CB . 51111 1 200 . 1 . 1 44 44 THR N N 15 113.708 0.007 . 1 . . 84 . . 43 THR N . 51111 1 201 . 1 . 1 45 45 TYR H H 1 8.235 0.002 . 1 . . 79 . . 44 TYR H . 51111 1 202 . 1 . 1 45 45 TYR C C 13 176.234 0.02 . 1 . . 499 . . 44 TYR C . 51111 1 203 . 1 . 1 45 45 TYR CA C 13 58.229 0.038 . 1 . . 349 . . 44 TYR CA . 51111 1 204 . 1 . 1 45 45 TYR CB C 13 38.674 0.016 . 1 . . 355 . . 44 TYR CB . 51111 1 205 . 1 . 1 45 45 TYR N N 15 122.258 0 . 1 . . 80 . . 44 TYR N . 51111 1 206 . 1 . 1 46 46 GLY H H 1 8.217 0.001 . 1 . . 199 . . 45 GLY H . 51111 1 207 . 1 . 1 46 46 GLY C C 13 173.527 0.022 . 1 . . 331 . . 45 GLY C . 51111 1 208 . 1 . 1 46 46 GLY CA C 13 45.085 0.027 . 1 . . 351 . . 45 GLY CA . 51111 1 209 . 1 . 1 46 46 GLY N N 15 110.498 0 . 1 . . 200 . . 45 GLY N . 51111 1 210 . 1 . 1 47 47 GLN H H 1 8.048 0.001 . 1 . . 93 . . 46 GLN H . 51111 1 211 . 1 . 1 47 47 GLN C C 13 173.463 . . 1 . . 448 . . 46 GLN C . 51111 1 212 . 1 . 1 47 47 GLN CA C 13 53.493 0.053 . 1 . . 446 . . 46 GLN CA . 51111 1 213 . 1 . 1 47 47 GLN CB C 13 29.002 . . 1 . . 447 . . 46 GLN CB . 51111 1 214 . 1 . 1 47 47 GLN N N 15 120.573 0.009 . 1 . . 94 . . 46 GLN N . 51111 1 215 . 1 . 1 48 48 PRO C C 13 177.013 0 . 1 . . 502 . . 47 PRO C . 51111 1 216 . 1 . 1 48 48 PRO CA C 13 63.472 0.08 . 1 . . 501 . . 47 PRO CA . 51111 1 217 . 1 . 1 48 48 PRO CB C 13 32.076 0.099 . 1 . . 500 . . 47 PRO CB . 51111 1 218 . 1 . 1 49 49 THR H H 1 8.12 0.002 . 1 . . 95 . . 48 THR H . 51111 1 219 . 1 . 1 49 49 THR C C 13 174.306 0.007 . 1 . . 503 . . 48 THR C . 51111 1 220 . 1 . 1 49 49 THR CA C 13 61.963 0.057 . 1 . . 226 . . 48 THR CA . 51111 1 221 . 1 . 1 49 49 THR CB C 13 69.89 0.005 . 1 . . 504 . . 48 THR CB . 51111 1 222 . 1 . 1 49 49 THR N N 15 113.044 0.007 . 1 . . 96 . . 48 THR N . 51111 1 223 . 1 . 1 50 50 ASP H H 1 8.263 0.002 . 1 . . 321 . . 49 ASP H . 51111 1 224 . 1 . 1 50 50 ASP C C 13 176.343 0.006 . 1 . . 385 . . 49 ASP C . 51111 1 225 . 1 . 1 50 50 ASP CA C 13 54.268 0.01 . 1 . . 384 . . 49 ASP CA . 51111 1 226 . 1 . 1 50 50 ASP CB C 13 41.277 0.073 . 1 . . 386 . . 49 ASP CB . 51111 1 227 . 1 . 1 50 50 ASP N N 15 122.544 0 . 1 . . 322 . . 49 ASP N . 51111 1 228 . 1 . 1 51 51 VAL H H 1 8.046 0.002 . 1 . . 131 . . 50 VAL H . 51111 1 229 . 1 . 1 51 51 VAL C C 13 176.172 0.001 . 1 . . 472 . . 50 VAL C . 51111 1 230 . 1 . 1 51 51 VAL CA C 13 62.367 0.023 . 1 . . 471 . . 50 VAL CA . 51111 1 231 . 1 . 1 51 51 VAL CB C 13 32.493 0.073 . 1 . . 393 . . 50 VAL CB . 51111 1 232 . 1 . 1 51 51 VAL N N 15 119.922 0.011 . 1 . . 132 . . 50 VAL N . 51111 1 233 . 1 . 1 52 52 SER H H 1 8.322 0.001 . 1 . . 29 . . 51 SER H . 51111 1 234 . 1 . 1 52 52 SER C C 13 174.492 0.006 . 1 . . 244 . . 51 SER C . 51111 1 235 . 1 . 1 52 52 SER CA C 13 58.765 0.039 . 1 . . 242 . . 51 SER CA . 51111 1 236 . 1 . 1 52 52 SER CB C 13 63.661 0.029 . 1 . . 243 . . 51 SER CB . 51111 1 237 . 1 . 1 52 52 SER N N 15 118.601 0.024 . 1 . . 30 . . 51 SER N . 51111 1 238 . 1 . 1 53 53 TYR H H 1 8.115 0.003 . 1 . . 89 . . 52 TYR H . 51111 1 239 . 1 . 1 53 53 TYR C C 13 176.126 0.005 . 1 . . 241 . . 52 TYR C . 51111 1 240 . 1 . 1 53 53 TYR CA C 13 58.355 0.089 . 1 . . 421 . . 52 TYR CA . 51111 1 241 . 1 . 1 53 53 TYR CB C 13 38.724 0.066 . 1 . . 240 . . 52 TYR CB . 51111 1 242 . 1 . 1 53 53 TYR N N 15 122.363 0.011 . 1 . . 90 . . 52 TYR N . 51111 1 243 . 1 . 1 54 54 THR H H 1 7.979 0.002 . 1 . . 149 . . 53 THR H . 51111 1 244 . 1 . 1 54 54 THR C C 13 174.535 0.008 . 1 . . 506 . . 53 THR C . 51111 1 245 . 1 . 1 54 54 THR CA C 13 62.255 0.052 . 1 . . 482 . . 53 THR CA . 51111 1 246 . 1 . 1 54 54 THR CB C 13 69.896 0.039 . 1 . . 507 . . 53 THR CB . 51111 1 247 . 1 . 1 54 54 THR N N 15 115.23 0.014 . 1 . . 150 . . 53 THR N . 51111 1 248 . 1 . 1 55 55 GLN H H 1 8.22 0.003 . 1 . . 75 . . 54 GLN H . 51111 1 249 . 1 . 1 55 55 GLN C C 13 175.834 0.001 . 1 . . 234 . . 54 GLN C . 51111 1 250 . 1 . 1 55 55 GLN CA C 13 56.12 0.054 . 1 . . 235 . . 54 GLN CA . 51111 1 251 . 1 . 1 55 55 GLN CB C 13 29.233 0.027 . 1 . . 236 . . 54 GLN CB . 51111 1 252 . 1 . 1 55 55 GLN N N 15 122.406 0.008 . 1 . . 76 . . 54 GLN N . 51111 1 253 . 1 . 1 56 56 ALA H H 1 8.232 0.002 . 1 . . 3 . . 55 ALA H . 51111 1 254 . 1 . 1 56 56 ALA C C 13 177.827 0.002 . 1 . . 508 . . 55 ALA C . 51111 1 255 . 1 . 1 56 56 ALA CA C 13 52.81 0.008 . 1 . . 486 . . 55 ALA CA . 51111 1 256 . 1 . 1 56 56 ALA CB C 13 19.106 0.034 . 1 . . 509 . . 55 ALA CB . 51111 1 257 . 1 . 1 56 56 ALA N N 15 124.821 0.009 . 1 . . 4 . . 55 ALA N . 51111 1 258 . 1 . 1 57 57 GLN H H 1 8.285 0.001 . 1 . . 185 . . 56 GLN H . 51111 1 259 . 1 . 1 57 57 GLN C C 13 176.382 0.007 . 1 . . 392 . . 56 GLN C . 51111 1 260 . 1 . 1 57 57 GLN CA C 13 55.966 0.064 . 1 . . 390 . . 56 GLN CA . 51111 1 261 . 1 . 1 57 57 GLN CB C 13 29.308 0.029 . 1 . . 391 . . 56 GLN CB . 51111 1 262 . 1 . 1 57 57 GLN N N 15 119.178 0.005 . 1 . . 186 . . 56 GLN N . 51111 1 263 . 1 . 1 58 58 THR H H 1 8.171 0.001 . 1 . . 165 . . 57 THR H . 51111 1 264 . 1 . 1 58 58 THR C C 13 174.739 0.01 . 1 . . 344 . . 57 THR C . 51111 1 265 . 1 . 1 58 58 THR CA C 13 62.068 0.111 . 1 . . 346 . . 57 THR CA . 51111 1 266 . 1 . 1 58 58 THR CB C 13 69.905 0.032 . 1 . . 345 . . 57 THR CB . 51111 1 267 . 1 . 1 58 58 THR N N 15 114.956 0.026 . 1 . . 166 . . 57 THR N . 51111 1 268 . 1 . 1 59 59 THR H H 1 8.097 0.001 . 1 . . 107 . . 58 THR H . 51111 1 269 . 1 . 1 59 59 THR C C 13 174.33 0.006 . 1 . . 505 . . 58 THR C . 51111 1 270 . 1 . 1 59 59 THR CA C 13 62.179 0.045 . 1 . . 511 . . 58 THR CA . 51111 1 271 . 1 . 1 59 59 THR CB C 13 69.937 0.048 . 1 . . 510 . . 58 THR CB . 51111 1 272 . 1 . 1 59 59 THR N N 15 116.033 0.013 . 1 . . 108 . . 58 THR N . 51111 1 273 . 1 . 1 60 60 ALA H H 1 8.26 0.002 . 1 . . 113 . . 59 ALA H . 51111 1 274 . 1 . 1 60 60 ALA C C 13 177.682 0.005 . 1 . . 228 . . 59 ALA C . 51111 1 275 . 1 . 1 60 60 ALA CA C 13 52.703 0.014 . 1 . . 229 . . 59 ALA CA . 51111 1 276 . 1 . 1 60 60 ALA CB C 13 19.314 0.038 . 1 . . 512 . . 59 ALA CB . 51111 1 277 . 1 . 1 60 60 ALA N N 15 126.307 0.008 . 1 . . 114 . . 59 ALA N . 51111 1 278 . 1 . 1 61 61 THR H H 1 7.978 0.002 . 1 . . 103 . . 60 THR H . 51111 1 279 . 1 . 1 61 61 THR C C 13 174.336 0.002 . 1 . . 513 . . 60 THR C . 51111 1 280 . 1 . 1 61 61 THR CA C 13 61.974 0.066 . 1 . . 478 . . 60 THR CA . 51111 1 281 . 1 . 1 61 61 THR CB C 13 69.89 0.02 . 1 . . 514 . . 60 THR CB . 51111 1 282 . 1 . 1 61 61 THR N N 15 112.866 0.014 . 1 . . 104 . . 60 THR N . 51111 1 283 . 1 . 1 62 62 TYR H H 1 8.121 0.002 . 1 . . 201 . . 61 TYR H . 51111 1 284 . 1 . 1 62 62 TYR C C 13 176.342 0.004 . 1 . . 225 . . 61 TYR C . 51111 1 285 . 1 . 1 62 62 TYR CA C 13 58.329 0.072 . 1 . . 420 . . 61 TYR CA . 51111 1 286 . 1 . 1 62 62 TYR CB C 13 38.627 0.034 . 1 . . 419 . . 61 TYR CB . 51111 1 287 . 1 . 1 62 62 TYR N N 15 122.293 0.019 . 1 . . 202 . . 61 TYR N . 51111 1 288 . 1 . 1 63 63 GLY H H 1 8.273 0 . 1 . . 169 . . 62 GLY H . 51111 1 289 . 1 . 1 63 63 GLY C C 13 174.06 0.011 . 1 . . 516 . . 62 GLY C . 51111 1 290 . 1 . 1 63 63 GLY CA C 13 45.298 0.017 . 1 . . 515 . . 62 GLY CA . 51111 1 291 . 1 . 1 63 63 GLY N N 15 110.613 0.006 . 1 . . 170 . . 62 GLY N . 51111 1 292 . 1 . 1 64 64 GLN H H 1 8.146 0.003 . 1 . . 534 . . 63 GLN H . 51111 1 293 . 1 . 1 64 64 GLN C C 13 176.296 0.004 . 1 . . 553 . . 63 GLN C . 51111 1 294 . 1 . 1 64 64 GLN CA C 13 55.921 0.013 . 1 . . 565 . . 63 GLN CA . 51111 1 295 . 1 . 1 64 64 GLN CB C 13 29.465 0.038 . 1 . . 564 . . 63 GLN CB . 51111 1 296 . 1 . 1 64 64 GLN N N 15 119.708 0.003 . 1 . . 535 . . 63 GLN N . 51111 1 297 . 1 . 1 65 65 THR H H 1 8.16 0.001 . 1 . . 139 . . 64 THR H . 51111 1 298 . 1 . 1 65 65 THR C C 13 174.174 0.005 . 1 . . 219 . . 64 THR C . 51111 1 299 . 1 . 1 65 65 THR CA C 13 62.123 0.037 . 1 . . 217 . . 64 THR CA . 51111 1 300 . 1 . 1 65 65 THR CB C 13 69.939 0.03 . 1 . . 218 . . 64 THR CB . 51111 1 301 . 1 . 1 65 65 THR N N 15 115.313 0.011 . 1 . . 140 . . 64 THR N . 51111 1 302 . 1 . 1 66 66 ALA H H 1 8.235 0.001 . 1 . . 69 . . 65 ALA H . 51111 1 303 . 1 . 1 66 66 ALA C C 13 177.213 0.001 . 1 . . 216 . . 65 ALA C . 51111 1 304 . 1 . 1 66 66 ALA CA C 13 52.6 0.022 . 1 . . 214 . . 65 ALA CA . 51111 1 305 . 1 . 1 66 66 ALA CB C 13 19.25 0.052 . 1 . . 215 . . 65 ALA CB . 51111 1 306 . 1 . 1 66 66 ALA N N 15 125.978 0.004 . 1 . . 70 . . 65 ALA N . 51111 1 307 . 1 . 1 67 67 TYR H H 1 7.992 0.001 . 1 . . 77 . . 66 TYR H . 51111 1 308 . 1 . 1 67 67 TYR C C 13 175.586 0.005 . 1 . . 212 . . 66 TYR C . 51111 1 309 . 1 . 1 67 67 TYR CA C 13 57.74 0.007 . 1 . . 211 . . 66 TYR CA . 51111 1 310 . 1 . 1 67 67 TYR CB C 13 38.776 0.038 . 1 . . 213 . . 66 TYR CB . 51111 1 311 . 1 . 1 67 67 TYR N N 15 118.991 0.005 . 1 . . 78 . . 66 TYR N . 51111 1 312 . 1 . 1 68 68 ALA H H 1 8.107 0.001 . 1 . . 23 . . 67 ALA H . 51111 1 313 . 1 . 1 68 68 ALA C C 13 177.656 0.005 . 1 . . 208 . . 67 ALA C . 51111 1 314 . 1 . 1 68 68 ALA CA C 13 52.621 0.02 . 1 . . 209 . . 67 ALA CA . 51111 1 315 . 1 . 1 68 68 ALA CB C 13 19.49 0.037 . 1 . . 210 . . 67 ALA CB . 51111 1 316 . 1 . 1 68 68 ALA N N 15 124.945 0.017 . 1 . . 24 . . 67 ALA N . 51111 1 317 . 1 . 1 69 69 THR H H 1 8.038 0.001 . 1 . . 123 . . 68 THR H . 51111 1 318 . 1 . 1 69 69 THR C C 13 174.546 0.004 . 1 . . 205 . . 68 THR C . 51111 1 319 . 1 . 1 69 69 THR CA C 13 62.037 0.019 . 1 . . 207 . . 68 THR CA . 51111 1 320 . 1 . 1 69 69 THR CB C 13 69.915 0.033 . 1 . . 206 . . 68 THR CB . 51111 1 321 . 1 . 1 69 69 THR N N 15 112.716 0.006 . 1 . . 124 . . 68 THR N . 51111 1 322 . 1 . 1 70 70 SER H H 1 8.143 0.001 . 1 . . 47 . . 69 SER H . 51111 1 323 . 1 . 1 70 70 SER C C 13 174.098 0.016 . 1 . . 404 . . 69 SER C . 51111 1 324 . 1 . 1 70 70 SER CA C 13 58.348 0.071 . 1 . . 403 . . 69 SER CA . 51111 1 325 . 1 . 1 70 70 SER CB C 13 63.819 0.019 . 1 . . 402 . . 69 SER CB . 51111 1 326 . 1 . 1 70 70 SER N N 15 117.284 0.008 . 1 . . 48 . . 69 SER N . 51111 1 327 . 1 . 1 71 71 TYR H H 1 8.148 0.001 . 1 . . 147 . . 70 TYR H . 51111 1 328 . 1 . 1 71 71 TYR C C 13 176.231 0.011 . 1 . . 406 . . 70 TYR C . 51111 1 329 . 1 . 1 71 71 TYR CA C 13 58.292 0.103 . 1 . . 417 . . 70 TYR CA . 51111 1 330 . 1 . 1 71 71 TYR CB C 13 38.664 0.011 . 1 . . 405 . . 70 TYR CB . 51111 1 331 . 1 . 1 71 71 TYR N N 15 121.891 0.02 . 1 . . 148 . . 70 TYR N . 51111 1 332 . 1 . 1 72 72 GLY H H 1 8.221 0.002 . 1 . . 177 . . 71 GLY H . 51111 1 333 . 1 . 1 72 72 GLY C C 13 173.49 0.01 . 1 . . 476 . . 71 GLY C . 51111 1 334 . 1 . 1 72 72 GLY CA C 13 45.035 0.01 . 1 . . 477 . . 71 GLY CA . 51111 1 335 . 1 . 1 72 72 GLY N N 15 110.638 0.005 . 1 . . 178 . . 71 GLY N . 51111 1 336 . 1 . 1 73 73 GLN H H 1 8.111 0.001 . 1 . . 61 . . 72 GLN H . 51111 1 337 . 1 . 1 73 73 GLN C C 13 174.173 . . 1 . . 416 . . 72 GLN C . 51111 1 338 . 1 . 1 73 73 GLN CA C 13 53.608 0.021 . 1 . . 414 . . 72 GLN CA . 51111 1 339 . 1 . 1 73 73 GLN CB C 13 28.952 . . 1 . . 415 . . 72 GLN CB . 51111 1 340 . 1 . 1 75 75 PRO C C 13 177.048 0 . 1 . . 552 . . 74 PRO C . 51111 1 341 . 1 . 1 75 75 PRO CA C 13 63.093 0.008 . 1 . . 563 . . 74 PRO CA . 51111 1 342 . 1 . 1 75 75 PRO CB C 13 31.973 0.021 . 1 . . 562 . . 74 PRO CB . 51111 1 343 . 1 . 1 76 76 THR H H 1 8.135 0.002 . 1 . . 87 . . 75 THR H . 51111 1 344 . 1 . 1 76 76 THR C C 13 175.117 0.004 . 1 . . 353 . . 75 THR C . 51111 1 345 . 1 . 1 76 76 THR CA C 13 62.231 0.04 . 1 . . 354 . . 75 THR CA . 51111 1 346 . 1 . 1 76 76 THR CB C 13 69.899 0.004 . 1 . . 352 . . 75 THR CB . 51111 1 347 . 1 . 1 76 76 THR N N 15 113.612 0.004 . 1 . . 88 . . 75 THR N . 51111 1 348 . 1 . 1 77 77 GLY H H 1 8.344 0.002 . 1 . . 161 . . 76 GLY H . 51111 1 349 . 1 . 1 77 77 GLY C C 13 173.581 0.024 . 1 . . 350 . . 76 GLY C . 51111 1 350 . 1 . 1 77 77 GLY CA C 13 45.177 0.015 . 1 . . 475 . . 76 GLY CA . 51111 1 351 . 1 . 1 77 77 GLY N N 15 110.995 0.011 . 1 . . 162 . . 76 GLY N . 51111 1 352 . 1 . 1 78 78 TYR H H 1 8.028 0.001 . 1 . . 456 . . 77 TYR H . 51111 1 353 . 1 . 1 78 78 TYR C C 13 175.798 0 . 1 . . 519 . . 77 TYR C . 51111 1 354 . 1 . 1 78 78 TYR CA C 13 58.036 0.039 . 1 . . 520 . . 77 TYR CA . 51111 1 355 . 1 . 1 78 78 TYR CB C 13 39.094 0.065 . 1 . . 518 . . 77 TYR CB . 51111 1 356 . 1 . 1 78 78 TYR N N 15 120.144 0.002 . 1 . . 457 . . 77 TYR N . 51111 1 357 . 1 . 1 79 79 THR H H 1 8.025 0.002 . 1 . . 7 . . 78 THR H . 51111 1 358 . 1 . 1 79 79 THR C C 13 173.772 0.004 . 1 . . 388 . . 78 THR C . 51111 1 359 . 1 . 1 79 79 THR CA C 13 61.381 0.033 . 1 . . 387 . . 78 THR CA . 51111 1 360 . 1 . 1 79 79 THR CB C 13 70.125 0.016 . 1 . . 389 . . 78 THR CB . 51111 1 361 . 1 . 1 79 79 THR N N 15 116.778 0.009 . 1 . . 8 . . 78 THR N . 51111 1 362 . 1 . 1 80 80 THR H H 1 8.147 0.001 . 1 . . 175 . . 79 THR H . 51111 1 363 . 1 . 1 80 80 THR C C 13 172.847 . . 1 . . 459 . . 79 THR C . 51111 1 364 . 1 . 1 80 80 THR CA C 13 60.102 . . 1 . . 460 . . 79 THR CA . 51111 1 365 . 1 . 1 80 80 THR CB C 13 69.899 . . 1 . . 458 . . 79 THR CB . 51111 1 366 . 1 . 1 80 80 THR N N 15 119.262 0.013 . 1 . . 176 . . 79 THR N . 51111 1 367 . 1 . 1 81 81 PRO C C 13 176.976 0.003 . 1 . . 551 . . 80 PRO C . 51111 1 368 . 1 . 1 81 81 PRO CA C 13 63.441 0.099 . 1 . . 560 . . 80 PRO CA . 51111 1 369 . 1 . 1 82 82 THR H H 1 8.156 0.004 . 1 . . 232 . . 81 THR H . 51111 1 370 . 1 . 1 82 82 THR C C 13 173.929 0.002 . 1 . . 320 . . 81 THR C . 51111 1 371 . 1 . 1 82 82 THR CA C 13 61.832 0.047 . 1 . . 410 . . 81 THR CA . 51111 1 372 . 1 . 1 82 82 THR CB C 13 69.932 0.016 . 1 . . 411 . . 81 THR CB . 51111 1 373 . 1 . 1 82 82 THR N N 15 114.553 0.008 . 1 . . 233 . . 81 THR N . 51111 1 374 . 1 . 1 83 83 ALA H H 1 8.242 0.001 . 1 . . 1 . . 82 ALA H . 51111 1 375 . 1 . 1 83 83 ALA C C 13 175.387 . . 1 . . 409 . . 82 ALA C . 51111 1 376 . 1 . 1 83 83 ALA CA C 13 50.595 0.037 . 1 . . 408 . . 82 ALA CA . 51111 1 377 . 1 . 1 83 83 ALA CB C 13 18.15 . . 1 . . 407 . . 82 ALA CB . 51111 1 378 . 1 . 1 83 83 ALA N N 15 127.869 0.01 . 1 . . 2 . . 82 ALA N . 51111 1 379 . 1 . 1 84 84 PRO C C 13 176.922 0.005 . 1 . . 523 . . 83 PRO C . 51111 1 380 . 1 . 1 84 84 PRO CA C 13 63.257 0.01 . 1 . . 521 . . 83 PRO CA . 51111 1 381 . 1 . 1 84 84 PRO CB C 13 32.005 0.066 . 1 . . 522 . . 83 PRO CB . 51111 1 382 . 1 . 1 85 85 GLN H H 1 8.387 0.001 . 1 . . 101 . . 84 GLN H . 51111 1 383 . 1 . 1 85 85 GLN C C 13 175.624 0.004 . 1 . . 330 . . 84 GLN C . 51111 1 384 . 1 . 1 85 85 GLN CA C 13 55.728 0.02 . 1 . . 328 . . 84 GLN CA . 51111 1 385 . 1 . 1 85 85 GLN CB C 13 29.434 0.046 . 1 . . 329 . . 84 GLN CB . 51111 1 386 . 1 . 1 85 85 GLN N N 15 120.284 0.003 . 1 . . 102 . . 84 GLN N . 51111 1 387 . 1 . 1 86 86 ALA H H 1 8.259 0.002 . 1 . . 59 . . 85 ALA H . 51111 1 388 . 1 . 1 86 86 ALA C C 13 177.204 0.014 . 1 . . 326 . . 85 ALA C . 51111 1 389 . 1 . 1 86 86 ALA CA C 13 52.507 0.031 . 1 . . 325 . . 85 ALA CA . 51111 1 390 . 1 . 1 86 86 ALA CB C 13 19.329 0.013 . 1 . . 327 . . 85 ALA CB . 51111 1 391 . 1 . 1 86 86 ALA N N 15 125.096 0.008 . 1 . . 60 . . 85 ALA N . 51111 1 392 . 1 . 1 87 87 TYR H H 1 8.099 0.002 . 1 . . 167 . . 86 TYR H . 51111 1 393 . 1 . 1 87 87 TYR C C 13 175.621 0.003 . 1 . . 524 . . 86 TYR C . 51111 1 394 . 1 . 1 87 87 TYR CA C 13 57.967 0.115 . 1 . . 324 . . 86 TYR CA . 51111 1 395 . 1 . 1 87 87 TYR CB C 13 38.82 0.044 . 1 . . 439 . . 86 TYR CB . 51111 1 396 . 1 . 1 87 87 TYR N N 15 119.378 0.009 . 1 . . 168 . . 86 TYR N . 51111 1 397 . 1 . 1 88 88 SER H H 1 8.061 0.002 . 1 . . 41 . . 87 SER H . 51111 1 398 . 1 . 1 88 88 SER C C 13 173.508 0.013 . 1 . . 434 . . 87 SER C . 51111 1 399 . 1 . 1 88 88 SER CA C 13 57.883 0.05 . 1 . . 438 . . 87 SER CA . 51111 1 400 . 1 . 1 88 88 SER CB C 13 63.96 0.03 . 1 . . 433 . . 87 SER CB . 51111 1 401 . 1 . 1 88 88 SER N N 15 117.948 0.009 . 1 . . 42 . . 87 SER N . 51111 1 402 . 1 . 1 89 89 GLN H H 1 8.23 0.001 . 1 . . 27 . . 88 GLN H . 51111 1 403 . 1 . 1 89 89 GLN C C 13 173.862 . . 1 . . 435 . . 88 GLN C . 51111 1 404 . 1 . 1 89 89 GLN CA C 13 53.822 0.012 . 1 . . 437 . . 88 GLN CA . 51111 1 405 . 1 . 1 89 89 GLN CB C 13 28.998 . . 1 . . 436 . . 88 GLN CB . 51111 1 406 . 1 . 1 89 89 GLN N N 15 123.083 0.013 . 1 . . 28 . . 88 GLN N . 51111 1 407 . 1 . 1 90 90 PRO C C 13 176.836 0.003 . 1 . . 550 . . 89 PRO C . 51111 1 408 . 1 . 1 90 90 PRO CA C 13 63.175 0.011 . 1 . . 558 . . 89 PRO CA . 51111 1 409 . 1 . 1 90 90 PRO CB C 13 31.972 0.087 . 1 . . 559 . . 89 PRO CB . 51111 1 410 . 1 . 1 91 91 VAL H H 1 8.23 0.001 . 1 . . 179 . . 90 VAL H . 51111 1 411 . 1 . 1 91 91 VAL C C 13 176.202 0.005 . 1 . . 527 . . 90 VAL C . 51111 1 412 . 1 . 1 91 91 VAL CA C 13 62.43 0.049 . 1 . . 247 . . 90 VAL CA . 51111 1 413 . 1 . 1 91 91 VAL CB C 13 32.755 0.042 . 1 . . 290 . . 90 VAL CB . 51111 1 414 . 1 . 1 91 91 VAL N N 15 120.757 0.009 . 1 . . 180 . . 90 VAL N . 51111 1 415 . 1 . 1 92 92 GLN H H 1 8.443 0.001 . 1 . . 17 . . 91 GLN H . 51111 1 416 . 1 . 1 92 92 GLN C C 13 176.109 0.003 . 1 . . 528 . . 91 GLN C . 51111 1 417 . 1 . 1 92 92 GLN CA C 13 55.916 0.019 . 1 . . 487 . . 91 GLN CA . 51111 1 418 . 1 . 1 92 92 GLN CB C 13 29.402 0.04 . 1 . . 529 . . 91 GLN CB . 51111 1 419 . 1 . 1 92 92 GLN N N 15 124.009 0.007 . 1 . . 18 . . 91 GLN N . 51111 1 420 . 1 . 1 93 93 GLY H H 1 8.332 0.001 . 1 . . 71 . . 92 GLY H . 51111 1 421 . 1 . 1 93 93 GLY C C 13 173.661 0.004 . 1 . . 262 . . 92 GLY C . 51111 1 422 . 1 . 1 93 93 GLY CA C 13 45.013 0.011 . 1 . . 261 . . 92 GLY CA . 51111 1 423 . 1 . 1 93 93 GLY N N 15 110.255 0.009 . 1 . . 72 . . 92 GLY N . 51111 1 424 . 1 . 1 94 94 TYR H H 1 8.136 0.001 . 1 . . 109 . . 93 TYR H . 51111 1 425 . 1 . 1 94 94 TYR C C 13 176.456 0.001 . 1 . . 258 . . 93 TYR C . 51111 1 426 . 1 . 1 94 94 TYR CA C 13 58.245 0.022 . 1 . . 260 . . 93 TYR CA . 51111 1 427 . 1 . 1 94 94 TYR CB C 13 38.964 0.041 . 1 . . 259 . . 93 TYR CB . 51111 1 428 . 1 . 1 94 94 TYR N N 15 120.076 0.011 . 1 . . 110 . . 93 TYR N . 51111 1 429 . 1 . 1 95 95 GLY H H 1 8.385 0.002 . 1 . . 153 . . 94 GLY H . 51111 1 430 . 1 . 1 95 95 GLY C C 13 174.373 0.003 . 1 . . 256 . . 94 GLY C . 51111 1 431 . 1 . 1 95 95 GLY CA C 13 45.303 0.011 . 1 . . 257 . . 94 GLY CA . 51111 1 432 . 1 . 1 95 95 GLY N N 15 110.982 0.008 . 1 . . 154 . . 94 GLY N . 51111 1 433 . 1 . 1 96 96 THR H H 1 8.088 0.001 . 1 . . 111 . . 95 THR H . 51111 1 434 . 1 . 1 96 96 THR C C 13 175.308 0.004 . 1 . . 254 . . 95 THR C . 51111 1 435 . 1 . 1 96 96 THR CA C 13 62.038 0.034 . 1 . . 253 . . 95 THR CA . 51111 1 436 . 1 . 1 96 96 THR CB C 13 69.913 0.015 . 1 . . 255 . . 95 THR CB . 51111 1 437 . 1 . 1 96 96 THR N N 15 112.801 0.005 . 1 . . 112 . . 95 THR N . 51111 1 438 . 1 . 1 97 97 GLY H H 1 8.452 0.003 . 1 . . 133 . . 96 GLY H . 51111 1 439 . 1 . 1 97 97 GLY C C 13 173.714 0.006 . 1 . . 252 . . 96 GLY C . 51111 1 440 . 1 . 1 97 97 GLY CA C 13 45.255 0.035 . 1 . . 251 . . 96 GLY CA . 51111 1 441 . 1 . 1 97 97 GLY N N 15 111.32 0.009 . 1 . . 134 . . 96 GLY N . 51111 1 442 . 1 . 1 98 98 ALA H H 1 8.033 0.001 . 1 . . 21 . . 97 ALA H . 51111 1 443 . 1 . 1 98 98 ALA C C 13 177.274 0.001 . 1 . . 249 . . 97 ALA C . 51111 1 444 . 1 . 1 98 98 ALA CA C 13 52.533 0.091 . 1 . . 248 . . 97 ALA CA . 51111 1 445 . 1 . 1 98 98 ALA CB C 13 19.352 0.027 . 1 . . 250 . . 97 ALA CB . 51111 1 446 . 1 . 1 98 98 ALA N N 15 123.533 0.014 . 1 . . 22 . . 97 ALA N . 51111 1 447 . 1 . 1 99 99 TYR H H 1 8.08 0.002 . 1 . . 5 . . 98 TYR H . 51111 1 448 . 1 . 1 99 99 TYR C C 13 175.314 0.005 . 1 . . 366 . . 98 TYR C . 51111 1 449 . 1 . 1 99 99 TYR CA C 13 57.536 0.017 . 1 . . 365 . . 98 TYR CA . 51111 1 450 . 1 . 1 99 99 TYR CB C 13 38.761 0.026 . 1 . . 364 . . 98 TYR CB . 51111 1 451 . 1 . 1 99 99 TYR N N 15 118.998 0.005 . 1 . . 6 . . 98 TYR N . 51111 1 452 . 1 . 1 100 100 ASP H H 1 8.184 0.002 . 1 . . 137 . . 99 ASP H . 51111 1 453 . 1 . 1 100 100 ASP C C 13 176.419 0.014 . 1 . . 363 . . 99 ASP C . 51111 1 454 . 1 . 1 100 100 ASP CA C 13 54.12 0.071 . 1 . . 362 . . 99 ASP CA . 51111 1 455 . 1 . 1 100 100 ASP CB C 13 41.309 0.042 . 1 . . 361 . . 99 ASP CB . 51111 1 456 . 1 . 1 100 100 ASP N N 15 122.069 0.01 . 1 . . 138 . . 99 ASP N . 51111 1 457 . 1 . 1 101 101 THR H H 1 8.184 0.002 . 1 . . 203 . . 100 THR H . 51111 1 458 . 1 . 1 101 101 THR C C 13 175.232 0.001 . 1 . . 359 . . 100 THR C . 51111 1 459 . 1 . 1 101 101 THR CA C 13 62.201 0.056 . 1 . . 432 . . 100 THR CA . 51111 1 460 . 1 . 1 101 101 THR CB C 13 69.475 0.072 . 1 . . 360 . . 100 THR CB . 51111 1 461 . 1 . 1 101 101 THR N N 15 114.615 0.018 . 1 . . 204 . . 100 THR N . 51111 1 462 . 1 . 1 102 102 THR H H 1 8.314 0.001 . 1 . . 99 . . 101 THR H . 51111 1 463 . 1 . 1 102 102 THR C C 13 175.03 0.004 . 1 . . 378 . . 101 THR C . 51111 1 464 . 1 . 1 102 102 THR CA C 13 62.766 0.03 . 1 . . 376 . . 101 THR CA . 51111 1 465 . 1 . 1 102 102 THR CB C 13 69.834 0.058 . 1 . . 377 . . 101 THR CB . 51111 1 466 . 1 . 1 102 102 THR N N 15 116.062 0.004 . 1 . . 100 . . 101 THR N . 51111 1 467 . 1 . 1 103 103 THR H H 1 8.034 0.001 . 1 . . 119 . . 102 THR H . 51111 1 468 . 1 . 1 103 103 THR C C 13 174.254 0.005 . 1 . . 305 . . 102 THR C . 51111 1 469 . 1 . 1 103 103 THR CA C 13 62.056 0.064 . 1 . . 304 . . 102 THR CA . 51111 1 470 . 1 . 1 103 103 THR CB C 13 69.763 0.067 . 1 . . 431 . . 102 THR CB . 51111 1 471 . 1 . 1 103 103 THR N N 15 116.025 0.007 . 1 . . 120 . . 102 THR N . 51111 1 472 . 1 . 1 104 104 ALA H H 1 8.206 0.001 . 1 . . 51 . . 103 ALA H . 51111 1 473 . 1 . 1 104 104 ALA C C 13 177.692 0.006 . 1 . . 302 . . 103 ALA C . 51111 1 474 . 1 . 1 104 104 ALA CA C 13 52.665 0.022 . 1 . . 301 . . 103 ALA CA . 51111 1 475 . 1 . 1 104 104 ALA CB C 13 19.35 0.026 . 1 . . 303 . . 103 ALA CB . 51111 1 476 . 1 . 1 104 104 ALA N N 15 126.52 0.007 . 1 . . 52 . . 103 ALA N . 51111 1 477 . 1 . 1 105 105 THR H H 1 8.128 0.001 . 1 . . 181 . . 104 THR H . 51111 1 478 . 1 . 1 105 105 THR C C 13 174.516 0.005 . 1 . . 239 . . 104 THR C . 51111 1 479 . 1 . 1 105 105 THR CA C 13 62.166 0.082 . 1 . . 237 . . 104 THR CA . 51111 1 480 . 1 . 1 105 105 THR CB C 13 69.914 0.025 . 1 . . 238 . . 104 THR CB . 51111 1 481 . 1 . 1 105 105 THR N N 15 114.269 0.005 . 1 . . 182 . . 104 THR N . 51111 1 482 . 1 . 1 106 106 VAL H H 1 8.197 0.001 . 1 . . 39 . . 105 VAL H . 51111 1 483 . 1 . 1 106 106 VAL C C 13 176.284 0.012 . 1 . . 396 . . 105 VAL C . 51111 1 484 . 1 . 1 106 106 VAL CA C 13 62.254 0.059 . 1 . . 394 . . 105 VAL CA . 51111 1 485 . 1 . 1 106 106 VAL CB C 13 32.836 0.034 . 1 . . 395 . . 105 VAL CB . 51111 1 486 . 1 . 1 106 106 VAL N N 15 122.98 0.005 . 1 . . 40 . . 105 VAL N . 51111 1 487 . 1 . 1 107 107 THR H H 1 8.315 0.001 . 1 . . 245 . . 106 THR H . 51111 1 488 . 1 . 1 107 107 THR C C 13 174.73 0.009 . 1 . . 542 . . 106 THR C . 51111 1 489 . 1 . 1 107 107 THR CA C 13 62.001 0.039 . 1 . . 483 . . 106 THR CA . 51111 1 490 . 1 . 1 107 107 THR CB C 13 69.87 0.009 . 1 . . 541 . . 106 THR CB . 51111 1 491 . 1 . 1 107 107 THR N N 15 118.35 0.006 . 1 . . 246 . . 106 THR N . 51111 1 492 . 1 . 1 108 108 THR H H 1 8.19 0.006 . 1 . . 91 . . 107 THR H . 51111 1 493 . 1 . 1 108 108 THR C C 13 174.731 0.006 . 1 . . 400 . . 107 THR C . 51111 1 494 . 1 . 1 108 108 THR CA C 13 62.026 0.051 . 1 . . 401 . . 107 THR CA . 51111 1 495 . 1 . 1 108 108 THR CB C 13 69.81 0.054 . 1 . . 430 . . 107 THR CB . 51111 1 496 . 1 . 1 108 108 THR N N 15 116.426 0 . 1 . . 92 . . 107 THR N . 51111 1 497 . 1 . 1 109 109 THR H H 1 8.172 0 . 1 . . 81 . . 108 THR H . 51111 1 498 . 1 . 1 109 109 THR C C 13 174.554 0.001 . 1 . . 530 . . 108 THR C . 51111 1 499 . 1 . 1 109 109 THR CA C 13 62.115 0.09 . 1 . . 484 . . 108 THR CA . 51111 1 500 . 1 . 1 109 109 THR CB C 13 69.84 0.032 . 1 . . 543 . . 108 THR CB . 51111 1 501 . 1 . 1 109 109 THR N N 15 116.428 0.008 . 1 . . 82 . . 108 THR N . 51111 1 502 . 1 . 1 110 110 GLN H H 1 8.364 0.001 . 1 . . 45 . . 109 GLN H . 51111 1 503 . 1 . 1 110 110 GLN C C 13 175.813 0.002 . 1 . . 311 . . 109 GLN C . 51111 1 504 . 1 . 1 110 110 GLN CA C 13 55.961 0.022 . 1 . . 312 . . 109 GLN CA . 51111 1 505 . 1 . 1 110 110 GLN CB C 13 29.29 0.036 . 1 . . 313 . . 109 GLN CB . 51111 1 506 . 1 . 1 110 110 GLN N N 15 122.891 0.003 . 1 . . 46 . . 109 GLN N . 51111 1 507 . 1 . 1 111 111 ALA H H 1 8.334 0.002 . 1 . . 49 . . 110 ALA H . 51111 1 508 . 1 . 1 111 111 ALA C C 13 177.805 0.002 . 1 . . 369 . . 110 ALA C . 51111 1 509 . 1 . 1 111 111 ALA CA C 13 52.837 0.073 . 1 . . 368 . . 110 ALA CA . 51111 1 510 . 1 . 1 111 111 ALA CB C 13 19.128 0.021 . 1 . . 367 . . 110 ALA CB . 51111 1 511 . 1 . 1 111 111 ALA N N 15 125.355 0.002 . 1 . . 50 . . 110 ALA N . 51111 1 512 . 1 . 1 112 112 SER H H 1 8.167 0.005 . 1 . . 195 . . 111 SER H . 51111 1 513 . 1 . 1 112 112 SER C C 13 174.345 0.019 . 1 . . 424 . . 111 SER C . 51111 1 514 . 1 . 1 112 112 SER CA C 13 58.556 0.024 . 1 . . 422 . . 111 SER CA . 51111 1 515 . 1 . 1 112 112 SER CB C 13 63.734 0.025 . 1 . . 423 . . 111 SER CB . 51111 1 516 . 1 . 1 112 112 SER N N 15 114.817 0.05 . 1 . . 196 . . 111 SER N . 51111 1 517 . 1 . 1 113 113 TYR H H 1 8.078 0.001 . 1 . . 412 . . 112 TYR H . 51111 1 518 . 1 . 1 113 113 TYR C C 13 175.651 0.004 . 1 . . 306 . . 112 TYR C . 51111 1 519 . 1 . 1 113 113 TYR CA C 13 58.106 0.024 . 1 . . 295 . . 112 TYR CA . 51111 1 520 . 1 . 1 113 113 TYR CB C 13 38.697 0.029 . 1 . . 557 . . 112 TYR CB . 51111 1 521 . 1 . 1 113 113 TYR N N 15 122.122 0.002 . 1 . . 413 . . 112 TYR N . 51111 1 522 . 1 . 1 114 114 ALA H H 1 8.063 0.001 . 1 . . 183 . . 113 ALA H . 51111 1 523 . 1 . 1 114 114 ALA C C 13 177.231 0.002 . 1 . . 292 . . 113 ALA C . 51111 1 524 . 1 . 1 114 114 ALA CA C 13 52.511 0.052 . 1 . . 294 . . 113 ALA CA . 51111 1 525 . 1 . 1 114 114 ALA CB C 13 19.287 0.006 . 1 . . 293 . . 113 ALA CB . 51111 1 526 . 1 . 1 114 114 ALA N N 15 125.419 0.005 . 1 . . 184 . . 113 ALA N . 51111 1 527 . 1 . 1 115 115 ALA H H 1 8.091 0.001 . 1 . . 35 . . 114 ALA H . 51111 1 528 . 1 . 1 115 115 ALA C C 13 177.868 0.002 . 1 . . 291 . . 114 ALA C . 51111 1 529 . 1 . 1 115 115 ALA CA C 13 52.692 0.068 . 1 . . 429 . . 114 ALA CA . 51111 1 530 . 1 . 1 115 115 ALA CB C 13 19.13 0.111 . 1 . . 428 . . 114 ALA CB . 51111 1 531 . 1 . 1 115 115 ALA N N 15 123.056 0.004 . 1 . . 36 . . 114 ALA N . 51111 1 532 . 1 . 1 116 116 GLN H H 1 8.246 0.001 . 1 . . 31 . . 115 GLN H . 51111 1 533 . 1 . 1 116 116 GLN C C 13 176.13 0.008 . 1 . . 533 . . 115 GLN C . 51111 1 534 . 1 . 1 116 116 GLN CA C 13 55.973 0.047 . 1 . . 480 . . 115 GLN CA . 51111 1 535 . 1 . 1 116 116 GLN CB C 13 29.34 0.042 . 1 . . 532 . . 115 GLN CB . 51111 1 536 . 1 . 1 116 116 GLN N N 15 119.112 0.006 . 1 . . 32 . . 115 GLN N . 51111 1 537 . 1 . 1 117 117 SER H H 1 8.246 0.003 . 1 . . 67 . . 116 SER H . 51111 1 538 . 1 . 1 117 117 SER C C 13 174.204 0.004 . 1 . . 289 . . 116 SER C . 51111 1 539 . 1 . 1 117 117 SER CA C 13 58.442 0.059 . 1 . . 287 . . 116 SER CA . 51111 1 540 . 1 . 1 117 117 SER CB C 13 63.823 0.006 . 1 . . 288 . . 116 SER CB . 51111 1 541 . 1 . 1 117 117 SER N N 15 116.742 0.012 . 1 . . 68 . . 116 SER N . 51111 1 542 . 1 . 1 118 118 ALA H H 1 8.242 0.001 . 1 . . 33 . . 117 ALA H . 51111 1 543 . 1 . 1 118 118 ALA C C 13 177.326 0.003 . 1 . . 270 . . 117 ALA C . 51111 1 544 . 1 . 1 118 118 ALA CA C 13 52.62 0.005 . 1 . . 268 . . 117 ALA CA . 51111 1 545 . 1 . 1 118 118 ALA CB C 13 19.138 0.052 . 1 . . 544 . . 117 ALA CB . 51111 1 546 . 1 . 1 118 118 ALA N N 15 125.609 0.007 . 1 . . 34 . . 117 ALA N . 51111 1 547 . 1 . 1 119 119 TYR H H 1 8.102 0.003 . 1 . . 197 . . 118 TYR H . 51111 1 548 . 1 . 1 119 119 TYR C C 13 176.335 0.002 . 1 . . 383 . . 118 TYR C . 51111 1 549 . 1 . 1 119 119 TYR CA C 13 58.186 0.031 . 1 . . 382 . . 118 TYR CA . 51111 1 550 . 1 . 1 119 119 TYR CB C 13 38.763 0.05 . 1 . . 381 . . 118 TYR CB . 51111 1 551 . 1 . 1 119 119 TYR N N 15 119.218 0.014 . 1 . . 198 . . 118 TYR N . 51111 1 552 . 1 . 1 120 120 GLY H H 1 8.212 0.002 . 1 . . 145 . . 119 GLY H . 51111 1 553 . 1 . 1 120 120 GLY C C 13 173.479 0.004 . 1 . . 380 . . 119 GLY C . 51111 1 554 . 1 . 1 120 120 GLY CA C 13 45.433 0.051 . 1 . . 379 . . 119 GLY CA . 51111 1 555 . 1 . 1 120 120 GLY N N 15 111.179 0.02 . 1 . . 146 . . 119 GLY N . 51111 1 556 . 1 . 1 121 121 THR H H 1 7.618 0.001 . 1 . . 129 . . 120 THR H . 51111 1 557 . 1 . 1 121 121 THR C C 13 179.244 . . 1 . . 427 . . 120 THR C . 51111 1 558 . 1 . 1 121 121 THR CA C 13 63.196 . . 1 . . 426 . . 120 THR CA . 51111 1 559 . 1 . 1 121 121 THR CB C 13 70.935 . . 1 . . 425 . . 120 THR CB . 51111 1 560 . 1 . 1 121 121 THR N N 15 118.178 0.006 . 1 . . 130 . . 120 THR N . 51111 1 stop_ save_