data_51173 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51173 _Entry.Title ; Resonance assignment of STIM1 CC1 d296 R304 mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-10 _Entry.Accession_date 2021-11-10 _Entry.Last_release_date 2021-11-10 _Entry.Original_release_date 2021-11-10 _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 Petr Rathner . . . . 51173 2 Linda Cerofolini . . . . 51173 3 Herwig Grabmayr . . . . 51173 4 Enrico Ravera . . . . 51173 5 Marc Fahrner . . . . 51173 6 Claudio Luchinat . . . . 51173 7 Christoph Romanin . . . . 51173 8 Norbert Mueller . . . . 51173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 51173 '15N chemical shifts' 60 51173 '1H chemical shifts' 93 51173 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 . . 2023-02-13 2021-11-10 update BMRB 'update entry citation' 51173 1 . . 2023-01-31 2021-11-10 original author 'original release' 51173 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50114 'human STIM1 CC1 fragment, wild-type' 51173 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51173 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36749824 _Citation.DOI 10.1126/scisignal.add0509 _Citation.Full_citation . _Citation.Title ; A single amino acid deletion in STIM1 reverts the effects of the Stormorken Syndrome mutation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Signal.' _Citation.Journal_name_full 'Science signaling' _Citation.Journal_volume 16 _Citation.Journal_issue 771 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1937-9145 _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 eadd0509 _Citation.Page_last eadd0509 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thilini Gamage T. H. . . 51173 1 2 Herwig Grabmayr H. . . . 51173 1 3 Ferdinand Horvath F. . . . 51173 1 4 Marc Fahrner M. . . . 51173 1 5 Doriana Misceo D. . . . 51173 1 6 'William Edward' Louch W. E. . . 51173 1 7 Gjermund Gunnes G. . . . 51173 1 8 Helen Pullisaar H. . . . 51173 1 9 'Janne Elin' Reseland J. E. . . 51173 1 10 'Staale Petter' Lyngstadaas S. P. . . 51173 1 11 Asbjorn Holmgren A. . . . 51173 1 12 Silja Amundsen S. S. . . 51173 1 13 Petr Rathner P. . . . 51173 1 14 Linda Cerofolini L. . . . 51173 1 15 Enrico Ravera E. . . . 51173 1 16 Heinrich Krobath H. . . . 51173 1 17 Claudio Luchinat C. . . . 51173 1 18 Thomas Renger T. . . . 51173 1 19 Norbert Muller N. . . . 51173 1 20 Christoph Romanin C. . . . 51173 1 21 Eirik Frengen E. . . . 51173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51173 _Assembly.ID 1 _Assembly.Name 'STIM1 CC1 R304W' _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 'STIM1 CC1 R304W' 1 $entity_1 . . yes native no no . . . 51173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51173 _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 ; GSPEFNRYSKEHMKKMMKDL EGLHRAEQSLHDLQERLHKA QEEHRTVEVEKVHLEKKLRD EINLAKQAQRLKELWEGTEN ERSRQKYAEEELEQVREALR KAEKELESHSSWYA ; _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 114 _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 ; The deposited chemical shift is based on the deletion mutant sequence. There is amino acid E67 (d296E in the human STIM1 sequence) deleted. ; _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 . 51173 1 2 . SER . 51173 1 3 . PRO . 51173 1 4 . GLU . 51173 1 5 . PHE . 51173 1 6 . ASN . 51173 1 7 . ARG . 51173 1 8 . TYR . 51173 1 9 . SER . 51173 1 10 . LYS . 51173 1 11 . GLU . 51173 1 12 . HIS . 51173 1 13 . MET . 51173 1 14 . LYS . 51173 1 15 . LYS . 51173 1 16 . MET . 51173 1 17 . MET . 51173 1 18 . LYS . 51173 1 19 . ASP . 51173 1 20 . LEU . 51173 1 21 . GLU . 51173 1 22 . GLY . 51173 1 23 . LEU . 51173 1 24 . HIS . 51173 1 25 . ARG . 51173 1 26 . ALA . 51173 1 27 . GLU . 51173 1 28 . GLN . 51173 1 29 . SER . 51173 1 30 . LEU . 51173 1 31 . HIS . 51173 1 32 . ASP . 51173 1 33 . LEU . 51173 1 34 . GLN . 51173 1 35 . GLU . 51173 1 36 . ARG . 51173 1 37 . LEU . 51173 1 38 . HIS . 51173 1 39 . LYS . 51173 1 40 . ALA . 51173 1 41 . GLN . 51173 1 42 . GLU . 51173 1 43 . GLU . 51173 1 44 . HIS . 51173 1 45 . ARG . 51173 1 46 . THR . 51173 1 47 . VAL . 51173 1 48 . GLU . 51173 1 49 . VAL . 51173 1 50 . GLU . 51173 1 51 . LYS . 51173 1 52 . VAL . 51173 1 53 . HIS . 51173 1 54 . LEU . 51173 1 55 . GLU . 51173 1 56 . LYS . 51173 1 57 . LYS . 51173 1 58 . LEU . 51173 1 59 . ARG . 51173 1 60 . ASP . 51173 1 61 . GLU . 51173 1 62 . ILE . 51173 1 63 . ASN . 51173 1 64 . LEU . 51173 1 65 . ALA . 51173 1 66 . LYS . 51173 1 67 . GLN . 51173 1 68 . ALA . 51173 1 69 . GLN . 51173 1 70 . ARG . 51173 1 71 . LEU . 51173 1 72 . LYS . 51173 1 73 . GLU . 51173 1 74 . LEU . 51173 1 75 . TRP . 51173 1 76 . GLU . 51173 1 77 . GLY . 51173 1 78 . THR . 51173 1 79 . GLU . 51173 1 80 . ASN . 51173 1 81 . GLU . 51173 1 82 . ARG . 51173 1 83 . SER . 51173 1 84 . ARG . 51173 1 85 . GLN . 51173 1 86 . LYS . 51173 1 87 . TYR . 51173 1 88 . ALA . 51173 1 89 . GLU . 51173 1 90 . GLU . 51173 1 91 . GLU . 51173 1 92 . LEU . 51173 1 93 . GLU . 51173 1 94 . GLN . 51173 1 95 . VAL . 51173 1 96 . ARG . 51173 1 97 . GLU . 51173 1 98 . ALA . 51173 1 99 . LEU . 51173 1 100 . ARG . 51173 1 101 . LYS . 51173 1 102 . ALA . 51173 1 103 . GLU . 51173 1 104 . LYS . 51173 1 105 . GLU . 51173 1 106 . LEU . 51173 1 107 . GLU . 51173 1 108 . SER . 51173 1 109 . HIS . 51173 1 110 . SER . 51173 1 111 . SER . 51173 1 112 . TRP . 51173 1 113 . TYR . 51173 1 114 . ALA . 51173 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 51173 1 . SER 2 2 51173 1 . PRO 3 3 51173 1 . GLU 4 4 51173 1 . PHE 5 5 51173 1 . ASN 6 6 51173 1 . ARG 7 7 51173 1 . TYR 8 8 51173 1 . SER 9 9 51173 1 . LYS 10 10 51173 1 . GLU 11 11 51173 1 . HIS 12 12 51173 1 . MET 13 13 51173 1 . LYS 14 14 51173 1 . LYS 15 15 51173 1 . MET 16 16 51173 1 . MET 17 17 51173 1 . LYS 18 18 51173 1 . ASP 19 19 51173 1 . LEU 20 20 51173 1 . GLU 21 21 51173 1 . GLY 22 22 51173 1 . LEU 23 23 51173 1 . HIS 24 24 51173 1 . ARG 25 25 51173 1 . ALA 26 26 51173 1 . GLU 27 27 51173 1 . GLN 28 28 51173 1 . SER 29 29 51173 1 . LEU 30 30 51173 1 . HIS 31 31 51173 1 . ASP 32 32 51173 1 . LEU 33 33 51173 1 . GLN 34 34 51173 1 . GLU 35 35 51173 1 . ARG 36 36 51173 1 . LEU 37 37 51173 1 . HIS 38 38 51173 1 . LYS 39 39 51173 1 . ALA 40 40 51173 1 . GLN 41 41 51173 1 . GLU 42 42 51173 1 . GLU 43 43 51173 1 . HIS 44 44 51173 1 . ARG 45 45 51173 1 . THR 46 46 51173 1 . VAL 47 47 51173 1 . GLU 48 48 51173 1 . VAL 49 49 51173 1 . GLU 50 50 51173 1 . LYS 51 51 51173 1 . VAL 52 52 51173 1 . HIS 53 53 51173 1 . LEU 54 54 51173 1 . GLU 55 55 51173 1 . LYS 56 56 51173 1 . LYS 57 57 51173 1 . LEU 58 58 51173 1 . ARG 59 59 51173 1 . ASP 60 60 51173 1 . GLU 61 61 51173 1 . ILE 62 62 51173 1 . ASN 63 63 51173 1 . LEU 64 64 51173 1 . ALA 65 65 51173 1 . LYS 66 66 51173 1 . GLN 67 67 51173 1 . ALA 68 68 51173 1 . GLN 69 69 51173 1 . ARG 70 70 51173 1 . LEU 71 71 51173 1 . LYS 72 72 51173 1 . GLU 73 73 51173 1 . LEU 74 74 51173 1 . TRP 75 75 51173 1 . GLU 76 76 51173 1 . GLY 77 77 51173 1 . THR 78 78 51173 1 . GLU 79 79 51173 1 . ASN 80 80 51173 1 . GLU 81 81 51173 1 . ARG 82 82 51173 1 . SER 83 83 51173 1 . ARG 84 84 51173 1 . GLN 85 85 51173 1 . LYS 86 86 51173 1 . TYR 87 87 51173 1 . ALA 88 88 51173 1 . GLU 89 89 51173 1 . GLU 90 90 51173 1 . GLU 91 91 51173 1 . LEU 92 92 51173 1 . GLU 93 93 51173 1 . GLN 94 94 51173 1 . VAL 95 95 51173 1 . ARG 96 96 51173 1 . GLU 97 97 51173 1 . ALA 98 98 51173 1 . LEU 99 99 51173 1 . ARG 100 100 51173 1 . LYS 101 101 51173 1 . ALA 102 102 51173 1 . GLU 103 103 51173 1 . LYS 104 104 51173 1 . GLU 105 105 51173 1 . LEU 106 106 51173 1 . GLU 107 107 51173 1 . SER 108 108 51173 1 . HIS 109 109 51173 1 . SER 110 110 51173 1 . SER 111 111 51173 1 . TRP 112 112 51173 1 . TYR 113 113 51173 1 . ALA 114 114 51173 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 51173 _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 . . . . . . . . . . . . . 51173 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 51173 _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 . . 'pGEX 4T-1' . . . 51173 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51173 _Sample.ID 1 _Sample.Name STIM1_CC1_d296_R304W _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 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51173 1 2 SDS '[U-99% 2H]' . . . . . . 7 . . mM . . . . 51173 1 3 'STIM1 CC1 R304W' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 51173 1 4 H2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 51173 1 5 H2O 'natural abundance' . . . . . . 90 . . '% w/v' . . . . 51173 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 51173 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_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' 0.02 . M 51173 1 pH 7.25 . pH 51173 1 pressure 1 . atm 51173 1 temperature 310 . K 51173 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51173 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51173 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51173 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5, 3.6' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51173 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 51173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 950 MHz' _NMR_spectrometer.Details 'Bruker Avance 950 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51173 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 900 MHz' _NMR_spectrometer.Details 'Bruker Avance 900 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51173 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker Avance III 700 MHz' _NMR_spectrometer.Details 'Bruker Avance III 700 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 51173 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Bruker Avance NEO 700 MHz' _NMR_spectrometer.Details 'Bruker Avance NEO 700 MHz' _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 51173 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51173 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51173 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51173 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51173 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51173 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51173 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51173 1 8 CON no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 51173 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51173 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51173 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 51173 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_1 _Chem_shift_reference.Details 'The applied correction value (in ppm) was used to calibrate the spectra in CARA software.' 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 internal indirect 0.25145 . . . . . 51173 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51173 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132 . . . . . 51173 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 51173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CC1_R304W_d296_shift_list _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 51173 1 2 '2D 1H-13C HSQC' . . . 51173 1 3 '3D HNCO' . . . 51173 1 4 '3D HNCA' . . . 51173 1 5 '3D HNCACB' . . . 51173 1 6 '3D HBHA(CO)NH' . . . 51173 1 7 '3D HCCH-TOCSY' . . . 51173 1 8 CON . . . 51173 1 9 '3D 1H-15N NOESY' . . . 51173 1 10 '3D 1H-13C NOESY' . . . 51173 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 . . 51173 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 8 8 TYR H H 1 7.774 0.020 . 1 . . . . . 8 TYR H . 51173 1 2 . 1 . 1 8 8 TYR CA C 13 57.403 0.3 . 1 . . . . . 8 TYR CA . 51173 1 3 . 1 . 1 8 8 TYR CB C 13 38.902 0.3 . 1 . . . . . 8 TYR CB . 51173 1 4 . 1 . 1 8 8 TYR N N 15 117.923 0.3 . 1 . . . . . 8 TYR N . 51173 1 5 . 1 . 1 17 17 MET H H 1 7.927 0.020 . 1 . . . . . 17 MET H . 51173 1 6 . 1 . 1 17 17 MET HA H 1 4.241 0.020 . 1 . . . . . 17 MET HA . 51173 1 7 . 1 . 1 17 17 MET HB2 H 1 2.155 0.020 . 1 . . . . . 17 MET HB2 . 51173 1 8 . 1 . 1 17 17 MET HB3 H 1 2.155 0.020 . 1 . . . . . 17 MET HB3 . 51173 1 9 . 1 . 1 17 17 MET CA C 13 57.479 0.3 . 1 . . . . . 17 MET CA . 51173 1 10 . 1 . 1 17 17 MET CB C 13 32.463 0.3 . 1 . . . . . 17 MET CB . 51173 1 11 . 1 . 1 17 17 MET N N 15 116.075 0.3 . 1 . . . . . 17 MET N . 51173 1 12 . 1 . 1 20 20 LEU H H 1 7.801 0.020 . 1 . . . . . 20 LEU H . 51173 1 13 . 1 . 1 20 20 LEU CA C 13 55.738 0.3 . 1 . . . . . 20 LEU CA . 51173 1 14 . 1 . 1 20 20 LEU CB C 13 40.718 0.3 . 1 . . . . . 20 LEU CB . 51173 1 15 . 1 . 1 20 20 LEU N N 15 120.720 0.3 . 1 . . . . . 20 LEU N . 51173 1 16 . 1 . 1 22 22 GLY H H 1 8.419 0.020 . 1 . . . . . 22 GLY H . 51173 1 17 . 1 . 1 22 22 GLY HA2 H 1 3.935 0.020 . 1 . . . . . 22 GLY HA2 . 51173 1 18 . 1 . 1 22 22 GLY HA3 H 1 3.935 0.020 . 1 . . . . . 22 GLY HA3 . 51173 1 19 . 1 . 1 22 22 GLY C C 13 174.967 0.3 . 1 . . . . . 22 GLY C . 51173 1 20 . 1 . 1 22 22 GLY CA C 13 46.494 0.3 . 1 . . . . . 22 GLY CA . 51173 1 21 . 1 . 1 22 22 GLY N N 15 106.727 0.3 . 1 . . . . . 22 GLY N . 51173 1 22 . 1 . 1 23 23 LEU H H 1 7.660 0.020 . 1 . . . . . 23 LEU H . 51173 1 23 . 1 . 1 23 23 LEU CA C 13 56.547 0.3 . 1 . . . . . 23 LEU CA . 51173 1 24 . 1 . 1 23 23 LEU CB C 13 41.746 0.3 . 1 . . . . . 23 LEU CB . 51173 1 25 . 1 . 1 23 23 LEU N N 15 120.028 0.3 . 1 . . . . . 23 LEU N . 51173 1 26 . 1 . 1 26 26 ALA H H 1 8.075 0.020 . 1 . . . . . 26 ALA H . 51173 1 27 . 1 . 1 26 26 ALA HA H 1 4.230 0.020 . 1 . . . . . 26 ALA HA . 51173 1 28 . 1 . 1 26 26 ALA HB1 H 1 1.467 0.020 . 1 . . . . . 26 ALA HB . 51173 1 29 . 1 . 1 26 26 ALA HB2 H 1 1.467 0.020 . 1 . . . . . 26 ALA HB . 51173 1 30 . 1 . 1 26 26 ALA HB3 H 1 1.467 0.020 . 1 . . . . . 26 ALA HB . 51173 1 31 . 1 . 1 26 26 ALA CA C 13 54.197 0.3 . 1 . . . . . 26 ALA CA . 51173 1 32 . 1 . 1 26 26 ALA CB C 13 18.688 0.3 . 1 . . . . . 26 ALA CB . 51173 1 33 . 1 . 1 26 26 ALA N N 15 122.517 0.3 . 1 . . . . . 26 ALA N . 51173 1 34 . 1 . 1 28 28 GLN H H 1 8.045 0.020 . 1 . . . . . 28 GLN H . 51173 1 35 . 1 . 1 28 28 GLN C C 13 177.580 0.3 . 1 . . . . . 28 GLN C . 51173 1 36 . 1 . 1 28 28 GLN CA C 13 58.220 0.3 . 1 . . . . . 28 GLN CA . 51173 1 37 . 1 . 1 28 28 GLN CB C 13 28.940 0.3 . 1 . . . . . 28 GLN CB . 51173 1 38 . 1 . 1 28 28 GLN N N 15 117.979 0.3 . 1 . . . . . 28 GLN N . 51173 1 39 . 1 . 1 29 29 SER H H 1 8.213 0.020 . 1 . . . . . 29 SER H . 51173 1 40 . 1 . 1 29 29 SER C C 13 175.926 0.3 . 1 . . . . . 29 SER C . 51173 1 41 . 1 . 1 29 29 SER CA C 13 61.059 0.3 . 1 . . . . . 29 SER CA . 51173 1 42 . 1 . 1 29 29 SER CB C 13 63.829 0.3 . 1 . . . . . 29 SER CB . 51173 1 43 . 1 . 1 29 29 SER N N 15 116.030 0.3 . 1 . . . . . 29 SER N . 51173 1 44 . 1 . 1 30 30 LEU H H 1 8.336 0.020 . 1 . . . . . 30 LEU H . 51173 1 45 . 1 . 1 30 30 LEU CA C 13 57.800 0.3 . 1 . . . . . 30 LEU CA . 51173 1 46 . 1 . 1 30 30 LEU CB C 13 40.718 0.3 . 1 . . . . . 30 LEU CB . 51173 1 47 . 1 . 1 30 30 LEU N N 15 121.900 0.3 . 1 . . . . . 30 LEU N . 51173 1 48 . 1 . 1 34 34 GLN H H 1 8.380 0.020 . 1 . . . . . 34 GLN H . 51173 1 49 . 1 . 1 34 34 GLN C C 13 178.194 0.3 . 1 . . . . . 34 GLN C . 51173 1 50 . 1 . 1 34 34 GLN CA C 13 59.950 0.3 . 1 . . . . . 34 GLN CA . 51173 1 51 . 1 . 1 34 34 GLN CB C 13 28.392 0.3 . 1 . . . . . 34 GLN CB . 51173 1 52 . 1 . 1 34 34 GLN N N 15 117.921 0.3 . 1 . . . . . 34 GLN N . 51173 1 53 . 1 . 1 35 35 GLU H H 1 7.950 0.020 . 1 . . . . . 35 GLU H . 51173 1 54 . 1 . 1 35 35 GLU C C 13 179.345 0.3 . 1 . . . . . 35 GLU C . 51173 1 55 . 1 . 1 35 35 GLU CA C 13 59.405 0.3 . 1 . . . . . 35 GLU CA . 51173 1 56 . 1 . 1 35 35 GLU CB C 13 29.290 0.3 . 1 . . . . . 35 GLU CB . 51173 1 57 . 1 . 1 35 35 GLU N N 15 118.416 0.3 . 1 . . . . . 35 GLU N . 51173 1 58 . 1 . 1 36 36 ARG H H 1 7.993 0.020 . 1 . . . . . 36 ARG H . 51173 1 59 . 1 . 1 36 36 ARG C C 13 178.109 0.3 . 1 . . . . . 36 ARG C . 51173 1 60 . 1 . 1 36 36 ARG CA C 13 57.160 0.3 . 1 . . . . . 36 ARG CA . 51173 1 61 . 1 . 1 36 36 ARG CB C 13 32.229 0.3 . 1 . . . . . 36 ARG CB . 51173 1 62 . 1 . 1 36 36 ARG N N 15 119.942 0.3 . 1 . . . . . 36 ARG N . 51173 1 63 . 1 . 1 37 37 LEU H H 1 8.219 0.020 . 1 . . . . . 37 LEU H . 51173 1 64 . 1 . 1 37 37 LEU CA C 13 55.567 0.3 . 1 . . . . . 37 LEU CA . 51173 1 65 . 1 . 1 37 37 LEU CB C 13 41.617 0.3 . 1 . . . . . 37 LEU CB . 51173 1 66 . 1 . 1 37 37 LEU CG C 13 26.331 0.3 . 1 . . . . . 37 LEU CG . 51173 1 67 . 1 . 1 37 37 LEU N N 15 120.739 0.3 . 1 . . . . . 37 LEU N . 51173 1 68 . 1 . 1 39 39 LYS H H 1 7.579 0.020 . 1 . . . . . 39 LYS H . 51173 1 69 . 1 . 1 39 39 LYS C C 13 178.195 0.3 . 1 . . . . . 39 LYS C . 51173 1 70 . 1 . 1 39 39 LYS CA C 13 58.883 0.3 . 1 . . . . . 39 LYS CA . 51173 1 71 . 1 . 1 39 39 LYS CB C 13 31.653 0.3 . 1 . . . . . 39 LYS CB . 51173 1 72 . 1 . 1 39 39 LYS N N 15 118.460 0.3 . 1 . . . . . 39 LYS N . 51173 1 73 . 1 . 1 40 40 ALA H H 1 7.996 0.020 . 1 . . . . . 40 ALA H . 51173 1 74 . 1 . 1 40 40 ALA C C 13 179.836 0.3 . 1 . . . . . 40 ALA C . 51173 1 75 . 1 . 1 40 40 ALA CA C 13 54.705 0.3 . 1 . . . . . 40 ALA CA . 51173 1 76 . 1 . 1 40 40 ALA CB C 13 18.069 0.3 . 1 . . . . . 40 ALA CB . 51173 1 77 . 1 . 1 40 40 ALA N N 15 121.590 0.3 . 1 . . . . . 40 ALA N . 51173 1 78 . 1 . 1 41 41 GLN H H 1 8.196 0.020 . 1 . . . . . 41 GLN H . 51173 1 79 . 1 . 1 41 41 GLN CA C 13 58.557 0.3 . 1 . . . . . 41 GLN CA . 51173 1 80 . 1 . 1 41 41 GLN CB C 13 28.801 0.3 . 1 . . . . . 41 GLN CB . 51173 1 81 . 1 . 1 41 41 GLN N N 15 116.854 0.3 . 1 . . . . . 41 GLN N . 51173 1 82 . 1 . 1 43 43 GLU H H 1 7.969 0.020 . 1 . . . . . 43 GLU H . 51173 1 83 . 1 . 1 43 43 GLU CA C 13 58.688 0.3 . 1 . . . . . 43 GLU CA . 51173 1 84 . 1 . 1 43 43 GLU CB C 13 29.385 0.3 . 1 . . . . . 43 GLU CB . 51173 1 85 . 1 . 1 43 43 GLU N N 15 117.195 0.3 . 1 . . . . . 43 GLU N . 51173 1 86 . 1 . 1 45 45 ARG H H 1 8.164 0.020 . 1 . . . . . 45 ARG H . 51173 1 87 . 1 . 1 45 45 ARG C C 13 176.227 0.3 . 1 . . . . . 45 ARG C . 51173 1 88 . 1 . 1 45 45 ARG CA C 13 56.769 0.3 . 1 . . . . . 45 ARG CA . 51173 1 89 . 1 . 1 45 45 ARG CB C 13 30.352 0.3 . 1 . . . . . 45 ARG CB . 51173 1 90 . 1 . 1 45 45 ARG N N 15 119.912 0.3 . 1 . . . . . 45 ARG N . 51173 1 91 . 1 . 1 46 46 THR H H 1 8.052 0.020 . 1 . . . . . 46 THR H . 51173 1 92 . 1 . 1 46 46 THR C C 13 174.518 0.3 . 1 . . . . . 46 THR C . 51173 1 93 . 1 . 1 46 46 THR CA C 13 61.972 0.3 . 1 . . . . . 46 THR CA . 51173 1 94 . 1 . 1 46 46 THR CB C 13 70.116 0.3 . 1 . . . . . 46 THR CB . 51173 1 95 . 1 . 1 46 46 THR N N 15 113.691 0.3 . 1 . . . . . 46 THR N . 51173 1 96 . 1 . 1 47 47 VAL H H 1 7.960 0.020 . 1 . . . . . 47 VAL H . 51173 1 97 . 1 . 1 47 47 VAL C C 13 175.507 0.3 . 1 . . . . . 47 VAL C . 51173 1 98 . 1 . 1 47 47 VAL CA C 13 62.183 0.3 . 1 . . . . . 47 VAL CA . 51173 1 99 . 1 . 1 47 47 VAL CB C 13 32.938 0.3 . 1 . . . . . 47 VAL CB . 51173 1 100 . 1 . 1 47 47 VAL N N 15 121.054 0.3 . 1 . . . . . 47 VAL N . 51173 1 101 . 1 . 1 48 48 GLU H H 1 8.263 0.020 . 1 . . . . . 48 GLU H . 51173 1 102 . 1 . 1 48 48 GLU C C 13 176.729 0.3 . 1 . . . . . 48 GLU C . 51173 1 103 . 1 . 1 48 48 GLU CA C 13 56.231 0.3 . 1 . . . . . 48 GLU CA . 51173 1 104 . 1 . 1 48 48 GLU CB C 13 29.958 0.3 . 1 . . . . . 48 GLU CB . 51173 1 105 . 1 . 1 48 48 GLU N N 15 124.092 0.3 . 1 . . . . . 48 GLU N . 51173 1 106 . 1 . 1 49 49 VAL H H 1 7.963 0.020 . 1 . . . . . 49 VAL H . 51173 1 107 . 1 . 1 49 49 VAL C C 13 176.090 0.3 . 1 . . . . . 49 VAL C . 51173 1 108 . 1 . 1 49 49 VAL CA C 13 62.605 0.3 . 1 . . . . . 49 VAL CA . 51173 1 109 . 1 . 1 49 49 VAL CB C 13 32.321 0.3 . 1 . . . . . 49 VAL CB . 51173 1 110 . 1 . 1 49 49 VAL N N 15 120.635 0.3 . 1 . . . . . 49 VAL N . 51173 1 111 . 1 . 1 50 50 GLU H H 1 8.488 0.020 . 1 . . . . . 50 GLU H . 51173 1 112 . 1 . 1 50 50 GLU C C 13 176.553 0.3 . 1 . . . . . 50 GLU C . 51173 1 113 . 1 . 1 50 50 GLU CA C 13 57.489 0.3 . 1 . . . . . 50 GLU CA . 51173 1 114 . 1 . 1 50 50 GLU CB C 13 29.699 0.3 . 1 . . . . . 50 GLU CB . 51173 1 115 . 1 . 1 50 50 GLU N N 15 122.257 0.3 . 1 . . . . . 50 GLU N . 51173 1 116 . 1 . 1 51 51 LYS H H 1 7.761 0.020 . 1 . . . . . 51 LYS H . 51173 1 117 . 1 . 1 51 51 LYS CA C 13 56.229 0.3 . 1 . . . . . 51 LYS CA . 51173 1 118 . 1 . 1 51 51 LYS CB C 13 32.321 0.3 . 1 . . . . . 51 LYS CB . 51173 1 119 . 1 . 1 51 51 LYS N N 15 118.755 0.3 . 1 . . . . . 51 LYS N . 51173 1 120 . 1 . 1 55 55 GLU H H 1 8.305 0.020 . 1 . . . . . 55 GLU H . 51173 1 121 . 1 . 1 55 55 GLU CA C 13 59.191 0.3 . 1 . . . . . 55 GLU CA . 51173 1 122 . 1 . 1 55 55 GLU CB C 13 28.556 0.3 . 1 . . . . . 55 GLU CB . 51173 1 123 . 1 . 1 55 55 GLU N N 15 116.864 0.3 . 1 . . . . . 55 GLU N . 51173 1 124 . 1 . 1 58 58 LEU H H 1 8.453 0.020 . 1 . . . . . 58 LEU H . 51173 1 125 . 1 . 1 58 58 LEU CA C 13 59.774 0.3 . 1 . . . . . 58 LEU CA . 51173 1 126 . 1 . 1 58 58 LEU CB C 13 41.041 0.3 . 1 . . . . . 58 LEU CB . 51173 1 127 . 1 . 1 58 58 LEU N N 15 120.101 0.3 . 1 . . . . . 58 LEU N . 51173 1 128 . 1 . 1 67 67 GLN H H 1 7.885 0.020 . 1 . . . . . 67 GLN H . 51173 1 129 . 1 . 1 67 67 GLN C C 13 177.983 0.3 . 1 . . . . . 67 GLN C . 51173 1 130 . 1 . 1 67 67 GLN CA C 13 57.799 0.3 . 1 . . . . . 67 GLN CA . 51173 1 131 . 1 . 1 67 67 GLN CB C 13 27.308 0.3 . 1 . . . . . 67 GLN CB . 51173 1 132 . 1 . 1 67 67 GLN N N 15 117.562 0.3 . 1 . . . . . 67 GLN N . 51173 1 133 . 1 . 1 68 68 ALA H H 1 8.481 0.020 . 1 . . . . . 68 ALA H . 51173 1 134 . 1 . 1 68 68 ALA HA H 1 4.014 0.020 . 1 . . . . . 68 ALA HA . 51173 1 135 . 1 . 1 68 68 ALA HB1 H 1 1.531 0.020 . 1 . . . . . 68 ALA HB . 51173 1 136 . 1 . 1 68 68 ALA HB2 H 1 1.531 0.020 . 1 . . . . . 68 ALA HB . 51173 1 137 . 1 . 1 68 68 ALA HB3 H 1 1.531 0.020 . 1 . . . . . 68 ALA HB . 51173 1 138 . 1 . 1 68 68 ALA C C 13 179.022 0.3 . 1 . . . . . 68 ALA C . 51173 1 139 . 1 . 1 68 68 ALA CA C 13 55.444 0.3 . 1 . . . . . 68 ALA CA . 51173 1 140 . 1 . 1 68 68 ALA CB C 13 18.170 0.3 . 1 . . . . . 68 ALA CB . 51173 1 141 . 1 . 1 68 68 ALA N N 15 120.995 0.3 . 1 . . . . . 68 ALA N . 51173 1 142 . 1 . 1 69 69 GLN H H 1 7.834 0.020 . 1 . . . . . 69 GLN H . 51173 1 143 . 1 . 1 69 69 GLN HA H 1 3.991 0.020 . 1 . . . . . 69 GLN HA . 51173 1 144 . 1 . 1 69 69 GLN HB2 H 1 2.155 0.020 . 1 . . . . . 69 GLN HB2 . 51173 1 145 . 1 . 1 69 69 GLN HB3 H 1 2.155 0.020 . 1 . . . . . 69 GLN HB3 . 51173 1 146 . 1 . 1 69 69 GLN C C 13 178.286 0.3 . 1 . . . . . 69 GLN C . 51173 1 147 . 1 . 1 69 69 GLN CA C 13 58.958 0.3 . 1 . . . . . 69 GLN CA . 51173 1 148 . 1 . 1 69 69 GLN CB C 13 27.885 0.3 . 1 . . . . . 69 GLN CB . 51173 1 149 . 1 . 1 69 69 GLN N N 15 115.789 0.3 . 1 . . . . . 69 GLN N . 51173 1 150 . 1 . 1 70 70 ARG H H 1 7.775 0.020 . 1 . . . . . 70 ARG H . 51173 1 151 . 1 . 1 70 70 ARG C C 13 177.356 0.3 . 1 . . . . . 70 ARG C . 51173 1 152 . 1 . 1 70 70 ARG CA C 13 58.865 0.3 . 1 . . . . . 70 ARG CA . 51173 1 153 . 1 . 1 70 70 ARG CB C 13 29.545 0.3 . 1 . . . . . 70 ARG CB . 51173 1 154 . 1 . 1 70 70 ARG N N 15 119.192 0.3 . 1 . . . . . 70 ARG N . 51173 1 155 . 1 . 1 71 71 LEU H H 1 8.353 0.020 . 1 . . . . . 71 LEU H . 51173 1 156 . 1 . 1 71 71 LEU C C 13 178.704 0.3 . 1 . . . . . 71 LEU C . 51173 1 157 . 1 . 1 71 71 LEU CA C 13 57.155 0.3 . 1 . . . . . 71 LEU CA . 51173 1 158 . 1 . 1 71 71 LEU CB C 13 40.562 0.3 . 1 . . . . . 71 LEU CB . 51173 1 159 . 1 . 1 71 71 LEU N N 15 120.576 0.3 . 1 . . . . . 71 LEU N . 51173 1 160 . 1 . 1 72 72 LYS H H 1 8.070 0.020 . 1 . . . . . 72 LYS H . 51173 1 161 . 1 . 1 72 72 LYS CA C 13 59.551 0.3 . 1 . . . . . 72 LYS CA . 51173 1 162 . 1 . 1 72 72 LYS CB C 13 28.870 0.3 . 1 . . . . . 72 LYS CB . 51173 1 163 . 1 . 1 72 72 LYS N N 15 118.630 0.3 . 1 . . . . . 72 LYS N . 51173 1 164 . 1 . 1 76 76 GLU H H 1 8.490 0.020 . 1 . . . . . 76 GLU H . 51173 1 165 . 1 . 1 76 76 GLU C C 13 178.320 0.3 . 1 . . . . . 76 GLU C . 51173 1 166 . 1 . 1 76 76 GLU CA C 13 58.310 0.3 . 1 . . . . . 76 GLU CA . 51173 1 167 . 1 . 1 76 76 GLU CB C 13 29.535 0.3 . 1 . . . . . 76 GLU CB . 51173 1 168 . 1 . 1 76 76 GLU N N 15 118.514 0.3 . 1 . . . . . 76 GLU N . 51173 1 169 . 1 . 1 77 77 GLY H H 1 7.930 0.020 . 1 . . . . . 77 GLY H . 51173 1 170 . 1 . 1 77 77 GLY HA2 H 1 4.014 0.020 . 1 . . . . . 77 GLY HA2 . 51173 1 171 . 1 . 1 77 77 GLY HA3 H 1 4.014 0.020 . 1 . . . . . 77 GLY HA3 . 51173 1 172 . 1 . 1 77 77 GLY C C 13 174.902 0.3 . 1 . . . . . 77 GLY C . 51173 1 173 . 1 . 1 77 77 GLY CA C 13 45.960 0.3 . 1 . . . . . 77 GLY CA . 51173 1 174 . 1 . 1 77 77 GLY N N 15 106.645 0.3 . 1 . . . . . 77 GLY N . 51173 1 175 . 1 . 1 78 78 THR H H 1 7.751 0.020 . 1 . . . . . 78 THR H . 51173 1 176 . 1 . 1 78 78 THR C C 13 175.021 0.3 . 1 . . . . . 78 THR C . 51173 1 177 . 1 . 1 78 78 THR CA C 13 62.250 0.3 . 1 . . . . . 78 THR CA . 51173 1 178 . 1 . 1 78 78 THR CB C 13 70.116 0.3 . 1 . . . . . 78 THR CB . 51173 1 179 . 1 . 1 78 78 THR CG2 C 13 21.709 0.3 . 1 . . . . . 78 THR CG2 . 51173 1 180 . 1 . 1 78 78 THR N N 15 112.279 0.3 . 1 . . . . . 78 THR N . 51173 1 181 . 1 . 1 79 79 GLU H H 1 8.140 0.020 . 1 . . . . . 79 GLU H . 51173 1 182 . 1 . 1 79 79 GLU C C 13 176.528 0.3 . 1 . . . . . 79 GLU C . 51173 1 183 . 1 . 1 79 79 GLU CA C 13 57.403 0.3 . 1 . . . . . 79 GLU CA . 51173 1 184 . 1 . 1 79 79 GLU CB C 13 29.681 0.3 . 1 . . . . . 79 GLU CB . 51173 1 185 . 1 . 1 79 79 GLU N N 15 121.991 0.3 . 1 . . . . . 79 GLU N . 51173 1 186 . 1 . 1 80 80 ASN H H 1 8.241 0.020 . 1 . . . . . 80 ASN H . 51173 1 187 . 1 . 1 80 80 ASN HA H 1 4.626 0.020 . 1 . . . . . 80 ASN HA . 51173 1 188 . 1 . 1 80 80 ASN HB2 H 1 2.747 0.020 . 1 . . . . . 80 ASN HB2 . 51173 1 189 . 1 . 1 80 80 ASN HB3 H 1 2.747 0.020 . 1 . . . . . 80 ASN HB3 . 51173 1 190 . 1 . 1 80 80 ASN C C 13 175.383 0.3 . 1 . . . . . 80 ASN C . 51173 1 191 . 1 . 1 80 80 ASN CA C 13 53.996 0.3 . 1 . . . . . 80 ASN CA . 51173 1 192 . 1 . 1 80 80 ASN CB C 13 39.146 0.3 . 1 . . . . . 80 ASN CB . 51173 1 193 . 1 . 1 80 80 ASN N N 15 117.741 0.3 . 1 . . . . . 80 ASN N . 51173 1 194 . 1 . 1 81 81 GLU H H 1 8.288 0.020 . 1 . . . . . 81 GLU H . 51173 1 195 . 1 . 1 81 81 GLU C C 13 176.608 0.3 . 1 . . . . . 81 GLU C . 51173 1 196 . 1 . 1 81 81 GLU CA C 13 57.144 0.3 . 1 . . . . . 81 GLU CA . 51173 1 197 . 1 . 1 81 81 GLU CB C 13 29.810 0.3 . 1 . . . . . 81 GLU CB . 51173 1 198 . 1 . 1 81 81 GLU N N 15 120.320 0.3 . 1 . . . . . 81 GLU N . 51173 1 199 . 1 . 1 82 82 ARG H H 1 8.153 0.020 . 1 . . . . . 82 ARG H . 51173 1 200 . 1 . 1 82 82 ARG C C 13 176.558 0.3 . 1 . . . . . 82 ARG C . 51173 1 201 . 1 . 1 82 82 ARG CA C 13 56.646 0.3 . 1 . . . . . 82 ARG CA . 51173 1 202 . 1 . 1 82 82 ARG CB C 13 29.954 0.3 . 1 . . . . . 82 ARG CB . 51173 1 203 . 1 . 1 82 82 ARG N N 15 120.543 0.3 . 1 . . . . . 82 ARG N . 51173 1 204 . 1 . 1 83 83 SER H H 1 8.210 0.020 . 1 . . . . . 83 SER H . 51173 1 205 . 1 . 1 83 83 SER C C 13 174.806 0.3 . 1 . . . . . 83 SER C . 51173 1 206 . 1 . 1 83 83 SER CA C 13 58.875 0.3 . 1 . . . . . 83 SER CA . 51173 1 207 . 1 . 1 83 83 SER CB C 13 64.027 0.3 . 1 . . . . . 83 SER CB . 51173 1 208 . 1 . 1 83 83 SER N N 15 116.277 0.3 . 1 . . . . . 83 SER N . 51173 1 209 . 1 . 1 84 84 ARG H H 1 8.131 0.020 . 1 . . . . . 84 ARG H . 51173 1 210 . 1 . 1 84 84 ARG CA C 13 57.144 0.3 . 1 . . . . . 84 ARG CA . 51173 1 211 . 1 . 1 84 84 ARG CB C 13 29.681 0.3 . 1 . . . . . 84 ARG CB . 51173 1 212 . 1 . 1 84 84 ARG N N 15 121.707 0.3 . 1 . . . . . 84 ARG N . 51173 1 213 . 1 . 1 85 85 GLN H H 1 8.159 0.020 . 1 . . . . . 85 GLN H . 51173 1 214 . 1 . 1 85 85 GLN C C 13 175.907 0.3 . 1 . . . . . 85 GLN C . 51173 1 215 . 1 . 1 85 85 GLN CA C 13 56.895 0.3 . 1 . . . . . 85 GLN CA . 51173 1 216 . 1 . 1 85 85 GLN CB C 13 29.022 0.3 . 1 . . . . . 85 GLN CB . 51173 1 217 . 1 . 1 85 85 GLN N N 15 119.667 0.3 . 1 . . . . . 85 GLN N . 51173 1 218 . 1 . 1 86 86 LYS H H 1 8.004 0.020 . 1 . . . . . 86 LYS H . 51173 1 219 . 1 . 1 86 86 LYS HA H 1 4.652 0.020 . 1 . . . . . 86 LYS HA . 51173 1 220 . 1 . 1 86 86 LYS C C 13 176.809 0.3 . 1 . . . . . 86 LYS C . 51173 1 221 . 1 . 1 86 86 LYS CA C 13 57.040 0.3 . 1 . . . . . 86 LYS CA . 51173 1 222 . 1 . 1 86 86 LYS CB C 13 32.589 0.3 . 1 . . . . . 86 LYS CB . 51173 1 223 . 1 . 1 86 86 LYS N N 15 120.416 0.3 . 1 . . . . . 86 LYS N . 51173 1 224 . 1 . 1 87 87 TYR H H 1 7.931 0.020 . 1 . . . . . 87 TYR H . 51173 1 225 . 1 . 1 87 87 TYR C C 13 175.960 0.3 . 1 . . . . . 87 TYR C . 51173 1 226 . 1 . 1 87 87 TYR CA C 13 58.781 0.3 . 1 . . . . . 87 TYR CA . 51173 1 227 . 1 . 1 87 87 TYR CB C 13 39.026 0.3 . 1 . . . . . 87 TYR CB . 51173 1 228 . 1 . 1 87 87 TYR N N 15 119.630 0.3 . 1 . . . . . 87 TYR N . 51173 1 229 . 1 . 1 88 88 ALA H H 1 8.411 0.020 . 1 . . . . . 88 ALA H . 51173 1 230 . 1 . 1 88 88 ALA C C 13 178.115 0.3 . 1 . . . . . 88 ALA C . 51173 1 231 . 1 . 1 88 88 ALA CA C 13 52.873 0.3 . 1 . . . . . 88 ALA CA . 51173 1 232 . 1 . 1 88 88 ALA CB C 13 19.077 0.3 . 1 . . . . . 88 ALA CB . 51173 1 233 . 1 . 1 88 88 ALA N N 15 123.184 0.3 . 1 . . . . . 88 ALA N . 51173 1 234 . 1 . 1 89 89 GLU H H 1 8.454 0.020 . 1 . . . . . 89 GLU H . 51173 1 235 . 1 . 1 89 89 GLU CA C 13 59.411 0.3 . 1 . . . . . 89 GLU CA . 51173 1 236 . 1 . 1 89 89 GLU CB C 13 29.838 0.3 . 1 . . . . . 89 GLU CB . 51173 1 237 . 1 . 1 89 89 GLU N N 15 119.562 0.3 . 1 . . . . . 89 GLU N . 51173 1 238 . 1 . 1 95 95 VAL H H 1 7.839 0.020 . 1 . . . . . 95 VAL H . 51173 1 239 . 1 . 1 95 95 VAL C C 13 177.346 0.3 . 1 . . . . . 95 VAL C . 51173 1 240 . 1 . 1 95 95 VAL CA C 13 66.600 0.3 . 1 . . . . . 95 VAL CA . 51173 1 241 . 1 . 1 95 95 VAL CB C 13 31.322 0.3 . 1 . . . . . 95 VAL CB . 51173 1 242 . 1 . 1 95 95 VAL N N 15 120.570 0.3 . 1 . . . . . 95 VAL N . 51173 1 243 . 1 . 1 96 96 ARG H H 1 8.281 0.020 . 1 . . . . . 96 ARG H . 51173 1 244 . 1 . 1 96 96 ARG C C 13 178.641 0.3 . 1 . . . . . 96 ARG C . 51173 1 245 . 1 . 1 96 96 ARG CA C 13 60.581 0.3 . 1 . . . . . 96 ARG CA . 51173 1 246 . 1 . 1 96 96 ARG CB C 13 29.372 0.3 . 1 . . . . . 96 ARG CB . 51173 1 247 . 1 . 1 96 96 ARG N N 15 118.502 0.3 . 1 . . . . . 96 ARG N . 51173 1 248 . 1 . 1 97 97 GLU H H 1 8.111 0.020 . 1 . . . . . 97 GLU H . 51173 1 249 . 1 . 1 97 97 GLU HA H 1 4.105 0.020 . 1 . . . . . 97 GLU HA . 51173 1 250 . 1 . 1 97 97 GLU HB2 H 1 2.155 0.020 . 1 . . . . . 97 GLU HB2 . 51173 1 251 . 1 . 1 97 97 GLU HB3 H 1 2.155 0.020 . 1 . . . . . 97 GLU HB3 . 51173 1 252 . 1 . 1 97 97 GLU C C 13 178.835 0.3 . 1 . . . . . 97 GLU C . 51173 1 253 . 1 . 1 97 97 GLU CA C 13 59.204 0.3 . 1 . . . . . 97 GLU CA . 51173 1 254 . 1 . 1 97 97 GLU CB C 13 29.181 0.3 . 1 . . . . . 97 GLU CB . 51173 1 255 . 1 . 1 97 97 GLU N N 15 117.471 0.3 . 1 . . . . . 97 GLU N . 51173 1 256 . 1 . 1 98 98 ALA H H 1 7.898 0.020 . 1 . . . . . 98 ALA H . 51173 1 257 . 1 . 1 98 98 ALA HA H 1 4.173 0.020 . 1 . . . . . 98 ALA HA . 51173 1 258 . 1 . 1 98 98 ALA HB1 H 1 1.594 0.020 . 1 . . . . . 98 ALA HB . 51173 1 259 . 1 . 1 98 98 ALA HB2 H 1 1.594 0.020 . 1 . . . . . 98 ALA HB . 51173 1 260 . 1 . 1 98 98 ALA HB3 H 1 1.594 0.020 . 1 . . . . . 98 ALA HB . 51173 1 261 . 1 . 1 98 98 ALA C C 13 180.045 0.3 . 1 . . . . . 98 ALA C . 51173 1 262 . 1 . 1 98 98 ALA CA C 13 55.424 0.3 . 1 . . . . . 98 ALA CA . 51173 1 263 . 1 . 1 98 98 ALA CB C 13 18.150 0.3 . 1 . . . . . 98 ALA CB . 51173 1 264 . 1 . 1 98 98 ALA N N 15 122.789 0.3 . 1 . . . . . 98 ALA N . 51173 1 265 . 1 . 1 99 99 LEU H H 1 8.280 0.020 . 1 . . . . . 99 LEU H . 51173 1 266 . 1 . 1 99 99 LEU CA C 13 57.902 0.3 . 1 . . . . . 99 LEU CA . 51173 1 267 . 1 . 1 99 99 LEU CB C 13 41.045 0.3 . 1 . . . . . 99 LEU CB . 51173 1 268 . 1 . 1 99 99 LEU N N 15 117.821 0.3 . 1 . . . . . 99 LEU N . 51173 1 269 . 1 . 1 102 102 ALA H H 1 8.192 0.020 . 1 . . . . . 102 ALA H . 51173 1 270 . 1 . 1 102 102 ALA C C 13 178.940 0.3 . 1 . . . . . 102 ALA C . 51173 1 271 . 1 . 1 102 102 ALA CA C 13 55.340 0.3 . 1 . . . . . 102 ALA CA . 51173 1 272 . 1 . 1 102 102 ALA CB C 13 17.873 0.3 . 1 . . . . . 102 ALA CB . 51173 1 273 . 1 . 1 102 102 ALA N N 15 122.156 0.3 . 1 . . . . . 102 ALA N . 51173 1 274 . 1 . 1 103 103 GLU H H 1 8.444 0.020 . 1 . . . . . 103 GLU H . 51173 1 275 . 1 . 1 103 103 GLU C C 13 177.643 0.3 . 1 . . . . . 103 GLU C . 51173 1 276 . 1 . 1 103 103 GLU CA C 13 59.726 0.3 . 1 . . . . . 103 GLU CA . 51173 1 277 . 1 . 1 103 103 GLU CB C 13 29.415 0.3 . 1 . . . . . 103 GLU CB . 51173 1 278 . 1 . 1 103 103 GLU N N 15 117.549 0.3 . 1 . . . . . 103 GLU N . 51173 1 279 . 1 . 1 104 104 LYS H H 1 8.147 0.020 . 1 . . . . . 104 LYS H . 51173 1 280 . 1 . 1 104 104 LYS C C 13 177.600 0.3 . 1 . . . . . 104 LYS C . 51173 1 281 . 1 . 1 104 104 LYS CA C 13 58.670 0.3 . 1 . . . . . 104 LYS CA . 51173 1 282 . 1 . 1 104 104 LYS CB C 13 32.048 0.3 . 1 . . . . . 104 LYS CB . 51173 1 283 . 1 . 1 104 104 LYS N N 15 117.723 0.3 . 1 . . . . . 104 LYS N . 51173 1 284 . 1 . 1 105 105 GLU H H 1 8.332 0.020 . 1 . . . . . 105 GLU H . 51173 1 285 . 1 . 1 105 105 GLU CA C 13 59.630 0.3 . 1 . . . . . 105 GLU CA . 51173 1 286 . 1 . 1 105 105 GLU CB C 13 28.934 0.3 . 1 . . . . . 105 GLU CB . 51173 1 287 . 1 . 1 105 105 GLU N N 15 117.656 0.3 . 1 . . . . . 105 GLU N . 51173 1 288 . 1 . 1 108 108 SER H H 1 7.836 0.020 . 1 . . . . . 108 SER H . 51173 1 289 . 1 . 1 108 108 SER CA C 13 59.282 0.3 . 1 . . . . . 108 SER CA . 51173 1 290 . 1 . 1 108 108 SER CB C 13 63.822 0.3 . 1 . . . . . 108 SER CB . 51173 1 291 . 1 . 1 108 108 SER N N 15 112.916 0.3 . 1 . . . . . 108 SER N . 51173 1 292 . 1 . 1 111 111 SER H H 1 7.999 0.020 . 1 . . . . . 111 SER H . 51173 1 293 . 1 . 1 111 111 SER C C 13 174.877 0.3 . 1 . . . . . 111 SER C . 51173 1 294 . 1 . 1 111 111 SER CA C 13 59.887 0.3 . 1 . . . . . 111 SER CA . 51173 1 295 . 1 . 1 111 111 SER CB C 13 64.681 0.3 . 1 . . . . . 111 SER CB . 51173 1 296 . 1 . 1 111 111 SER N N 15 115.132 0.3 . 1 . . . . . 111 SER N . 51173 1 297 . 1 . 1 112 112 TRP H H 1 7.854 0.020 . 1 . . . . . 112 TRP H . 51173 1 298 . 1 . 1 112 112 TRP C C 13 175.937 0.3 . 1 . . . . . 112 TRP C . 51173 1 299 . 1 . 1 112 112 TRP CA C 13 57.968 0.3 . 1 . . . . . 112 TRP CA . 51173 1 300 . 1 . 1 112 112 TRP CB C 13 29.310 0.3 . 1 . . . . . 112 TRP CB . 51173 1 301 . 1 . 1 112 112 TRP N N 15 121.400 0.3 . 1 . . . . . 112 TRP N . 51173 1 302 . 1 . 1 113 113 TYR H H 1 7.403 0.020 . 1 . . . . . 113 TYR H . 51173 1 303 . 1 . 1 113 113 TYR C C 13 174.330 0.3 . 1 . . . . . 113 TYR C . 51173 1 304 . 1 . 1 113 113 TYR CA C 13 57.706 0.3 . 1 . . . . . 113 TYR CA . 51173 1 305 . 1 . 1 113 113 TYR CB C 13 38.897 0.3 . 1 . . . . . 113 TYR CB . 51173 1 306 . 1 . 1 113 113 TYR N N 15 118.413 0.3 . 1 . . . . . 113 TYR N . 51173 1 307 . 1 . 1 114 114 ALA H H 1 7.479 0.020 . 1 . . . . . 114 ALA H . 51173 1 308 . 1 . 1 114 114 ALA HA H 1 4.090 0.020 . 1 . . . . . 114 ALA HA . 51173 1 309 . 1 . 1 114 114 ALA HB1 H 1 1.314 0.020 . 1 . . . . . 114 ALA HB . 51173 1 310 . 1 . 1 114 114 ALA HB2 H 1 1.314 0.020 . 1 . . . . . 114 ALA HB . 51173 1 311 . 1 . 1 114 114 ALA HB3 H 1 1.314 0.020 . 1 . . . . . 114 ALA HB . 51173 1 312 . 1 . 1 114 114 ALA CA C 13 54.083 0.3 . 1 . . . . . 114 ALA CA . 51173 1 313 . 1 . 1 114 114 ALA CB C 13 19.729 0.3 . 1 . . . . . 114 ALA CB . 51173 1 314 . 1 . 1 114 114 ALA N N 15 129.959 0.3 . 1 . . . . . 114 ALA N . 51173 1 stop_ save_