data_27821 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27821 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of ITSN1 SH3D20_L ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-04 _Entry.Accession_date 2019-03-04 _Entry.Last_release_date 2019-03-04 _Entry.Original_release_date 2019-03-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Fabian Gerth . . . . 27821 2 Maria Jaepel . . . . 27821 3 Jana Sticht . . . . 27821 4 Xiao Schmitt . J. . . 27821 5 Benno Kuropka . . . . 27821 6 Jan Driller . H. . . 27821 7 Bernhard Loll . . . . 27821 8 Markus Wahl . C. . . 27821 9 Kevin Pagel . . . . 27821 10 Volker Haucke . . . . 27821 11 Christian Freund . . . . 27821 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27821 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Freie Universitat Berlin' . 27821 2 . 'Forschungsinstitut fur Molekulare Pharmakologie' . 27821 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27821 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 59 27821 '15N chemical shifts' 54 27821 '1H chemical shifts' 54 27821 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 . . 2019-06-12 2019-03-04 update BMRB 'update entry citation' 27821 1 . . 2019-03-15 2019-03-04 original author 'original release' 27821 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27814 'Assignments of both isoforms of ITSN1 SH3A' 27821 BMRB 27817 'Assignments of ITSN1 SH3AD20' 27821 BMRB 27818 'Assignments of ITSN1 L-SH3A' 27821 BMRB 27819 'Assignments of ITSN1 SH3A-L' 27821 BMRB 27820 'Assignments of ITSN1 L-SH3AD20' 27821 PDB 6H5T 'Crystal Structure of the Assigned Domain construct from the same publication' 27821 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27821 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2019.03.020 _Citation.PubMed_ID 31031201 _Citation.Full_citation . _Citation.Title ; Exon Inclusion Modulates Conformational Plasticity and Autoinhibition of the Intersectin 1 SH3A Domain. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 27 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 977 _Citation.Page_last 987 _Citation.Year 2019 _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 Fabian Gerth . . . . 27821 1 2 Maria Jaepel . . . . 27821 1 3 Jana Sticht . . . . 27821 1 4 Xiao Schmitt . J. . . 27821 1 5 Benno Kuropka . . . . 27821 1 6 Jan Driller . H. . . 27821 1 7 Bernhard Loll . . . . 27821 1 8 Markus Wahl . C. . . 27821 1 9 Kevin Pagel . . . . 27821 1 10 Volker Haucke . . . . 27821 1 11 Christian Freund . . . . 27821 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27821 1 'SH3 domain' 27821 1 'alternative splicing' 27821 1 autoinhibition 27821 1 synapse 27821 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27821 _Assembly.ID 1 _Assembly.Name SH3AD20-L _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SH3AD20-L 1 $ITSN1_SH3AD20-L A . yes native no no . . . 27821 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ITSN1_SH3AD20-L _Entity.Sf_category entity _Entity.Sf_framecode ITSN1_SH3AD20-L _Entity.Entry_ID 27821 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ITSN1_SH3AD20-L _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 ; GSHMKVVYYRALYPFESRSH DEITIQPGDIVMVDESQTGE PGWLGGELKGKTGWFPANYA EKIPENEVPAPVKPVTDSTS APAPKLALRETPAPL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residue numbering for this construct: residue 5 (author sequence 1) equals 741 in full length ITSN1. And this protein version contains a deletion of residues 770-774. ; _Entity.Polymer_author_seq_details ; This is the short splice isoform of the SH3A domain (SH3AD20) with C-terminal extension, residues GSHM at the N-terminus are non-native. ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'SH3A domain of ITSN1 with C-terminal extension (short isoform)' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q15811-3 . . . . . . . . . . . . . . . . 27821 1 stop_ 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 -3 GLY . 27821 1 2 -2 SER . 27821 1 3 -1 HIS . 27821 1 4 0 MET . 27821 1 5 1 LYS . 27821 1 6 2 VAL . 27821 1 7 3 VAL . 27821 1 8 4 TYR . 27821 1 9 5 TYR . 27821 1 10 6 ARG . 27821 1 11 7 ALA . 27821 1 12 8 LEU . 27821 1 13 9 TYR . 27821 1 14 10 PRO . 27821 1 15 11 PHE . 27821 1 16 12 GLU . 27821 1 17 13 SER . 27821 1 18 14 ARG . 27821 1 19 15 SER . 27821 1 20 16 HIS . 27821 1 21 17 ASP . 27821 1 22 18 GLU . 27821 1 23 19 ILE . 27821 1 24 20 THR . 27821 1 25 21 ILE . 27821 1 26 22 GLN . 27821 1 27 23 PRO . 27821 1 28 24 GLY . 27821 1 29 25 ASP . 27821 1 30 26 ILE . 27821 1 31 27 VAL . 27821 1 32 28 MET . 27821 1 33 34 VAL . 27821 1 34 35 ASP . 27821 1 35 36 GLU . 27821 1 36 37 SER . 27821 1 37 38 GLN . 27821 1 38 39 THR . 27821 1 39 40 GLY . 27821 1 40 41 GLU . 27821 1 41 42 PRO . 27821 1 42 43 GLY . 27821 1 43 44 TRP . 27821 1 44 45 LEU . 27821 1 45 46 GLY . 27821 1 46 47 GLY . 27821 1 47 48 GLU . 27821 1 48 49 LEU . 27821 1 49 50 LYS . 27821 1 50 51 GLY . 27821 1 51 52 LYS . 27821 1 52 53 THR . 27821 1 53 54 GLY . 27821 1 54 55 TRP . 27821 1 55 56 PHE . 27821 1 56 57 PRO . 27821 1 57 58 ALA . 27821 1 58 59 ASN . 27821 1 59 60 TYR . 27821 1 60 61 ALA . 27821 1 61 62 GLU . 27821 1 62 63 LYS . 27821 1 63 64 ILE . 27821 1 64 65 PRO . 27821 1 65 66 GLU . 27821 1 66 67 ASN . 27821 1 67 68 GLU . 27821 1 68 69 VAL . 27821 1 69 70 PRO . 27821 1 70 71 ALA . 27821 1 71 72 PRO . 27821 1 72 73 VAL . 27821 1 73 74 LYS . 27821 1 74 75 PRO . 27821 1 75 76 VAL . 27821 1 76 77 THR . 27821 1 77 78 ASP . 27821 1 78 79 SER . 27821 1 79 80 THR . 27821 1 80 81 SER . 27821 1 81 82 ALA . 27821 1 82 83 PRO . 27821 1 83 84 ALA . 27821 1 84 85 PRO . 27821 1 85 86 LYS . 27821 1 86 87 LEU . 27821 1 87 88 ALA . 27821 1 88 89 LEU . 27821 1 89 90 ARG . 27821 1 90 91 GLU . 27821 1 91 92 THR . 27821 1 92 93 PRO . 27821 1 93 94 ALA . 27821 1 94 95 PRO . 27821 1 95 96 LEU . 27821 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 27821 1 . SER 2 2 27821 1 . HIS 3 3 27821 1 . MET 4 4 27821 1 . LYS 5 5 27821 1 . VAL 6 6 27821 1 . VAL 7 7 27821 1 . TYR 8 8 27821 1 . TYR 9 9 27821 1 . ARG 10 10 27821 1 . ALA 11 11 27821 1 . LEU 12 12 27821 1 . TYR 13 13 27821 1 . PRO 14 14 27821 1 . PHE 15 15 27821 1 . GLU 16 16 27821 1 . SER 17 17 27821 1 . ARG 18 18 27821 1 . SER 19 19 27821 1 . HIS 20 20 27821 1 . ASP 21 21 27821 1 . GLU 22 22 27821 1 . ILE 23 23 27821 1 . THR 24 24 27821 1 . ILE 25 25 27821 1 . GLN 26 26 27821 1 . PRO 27 27 27821 1 . GLY 28 28 27821 1 . ASP 29 29 27821 1 . ILE 30 30 27821 1 . VAL 31 31 27821 1 . MET 32 32 27821 1 . VAL 33 33 27821 1 . ASP 34 34 27821 1 . GLU 35 35 27821 1 . SER 36 36 27821 1 . GLN 37 37 27821 1 . THR 38 38 27821 1 . GLY 39 39 27821 1 . GLU 40 40 27821 1 . PRO 41 41 27821 1 . GLY 42 42 27821 1 . TRP 43 43 27821 1 . LEU 44 44 27821 1 . GLY 45 45 27821 1 . GLY 46 46 27821 1 . GLU 47 47 27821 1 . LEU 48 48 27821 1 . LYS 49 49 27821 1 . GLY 50 50 27821 1 . LYS 51 51 27821 1 . THR 52 52 27821 1 . GLY 53 53 27821 1 . TRP 54 54 27821 1 . PHE 55 55 27821 1 . PRO 56 56 27821 1 . ALA 57 57 27821 1 . ASN 58 58 27821 1 . TYR 59 59 27821 1 . ALA 60 60 27821 1 . GLU 61 61 27821 1 . LYS 62 62 27821 1 . ILE 63 63 27821 1 . PRO 64 64 27821 1 . GLU 65 65 27821 1 . ASN 66 66 27821 1 . GLU 67 67 27821 1 . VAL 68 68 27821 1 . PRO 69 69 27821 1 . ALA 70 70 27821 1 . PRO 71 71 27821 1 . VAL 72 72 27821 1 . LYS 73 73 27821 1 . PRO 74 74 27821 1 . VAL 75 75 27821 1 . THR 76 76 27821 1 . ASP 77 77 27821 1 . SER 78 78 27821 1 . THR 79 79 27821 1 . SER 80 80 27821 1 . ALA 81 81 27821 1 . PRO 82 82 27821 1 . ALA 83 83 27821 1 . PRO 84 84 27821 1 . LYS 85 85 27821 1 . LEU 86 86 27821 1 . ALA 87 87 27821 1 . LEU 88 88 27821 1 . ARG 89 89 27821 1 . GLU 90 90 27821 1 . THR 91 91 27821 1 . PRO 92 92 27821 1 . ALA 93 93 27821 1 . PRO 94 94 27821 1 . LEU 95 95 27821 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27821 _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 $ITSN1_SH3AD20-L . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . itsn1 . 27821 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27821 _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 $ITSN1_SH3AD20-L . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28a . . . 27821 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27821 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in PBS with 50 mM NaCl, pH7.4' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ITSN1 SH3AD20-L' '[U-100% 13C; U-100% 15N]' . . 1 $ITSN1_SH3AD20-L . . 400 . . uM . . . . 27821 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 27821 1 stop_ save_ ####################### # Sample conditions # ####################### save_all_samples_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode all_samples_conditions _Sample_condition_list.Entry_ID 27821 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'condition for all samples measured' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 27821 1 pressure 1 . atm 27821 1 temperature 298 . K 27821 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 27821 _Software.ID 1 _Software.Type . _Software.Name CcpNMR_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27821 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27821 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27821 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27821 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27821 2 processing 27821 2 refinement 27821 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27821 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27821 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27821 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27821 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27821 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27821 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27821 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27821 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27821 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27821 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27821 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_SH3AD20_L_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3AD20_L_shift_list _Assigned_chem_shift_list.Entry_ID 27821 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 27821 1 2 '3D HNCA' . . . 27821 1 3 '3D HN(CO)CA' . . . 27821 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 LYS CA C 13 55.990 0.004 . 1 . . . . . 1 LYS CA . 27821 1 2 . 1 1 6 6 VAL H H 1 7.991 0.001 . 1 . . . . . 2 VAL H . 27821 1 3 . 1 1 6 6 VAL CA C 13 61.792 0.017 . 1 . . . . . 2 VAL CA . 27821 1 4 . 1 1 6 6 VAL N N 15 121.275 0.025 . 1 . . . . . 2 VAL N . 27821 1 5 . 1 1 7 7 VAL H H 1 8.856 0.000 . 1 . . . . . 3 VAL H . 27821 1 6 . 1 1 7 7 VAL CA C 13 60.253 0.015 . 1 . . . . . 3 VAL CA . 27821 1 7 . 1 1 7 7 VAL N N 15 123.160 0.012 . 1 . . . . . 3 VAL N . 27821 1 8 . 1 1 8 8 TYR H H 1 8.910 0.002 . 1 . . . . . 4 TYR H . 27821 1 9 . 1 1 8 8 TYR CA C 13 57.854 0.036 . 1 . . . . . 4 TYR CA . 27821 1 10 . 1 1 8 8 TYR N N 15 121.729 0.012 . 1 . . . . . 4 TYR N . 27821 1 11 . 1 1 9 9 TYR H H 1 9.306 0.001 . 1 . . . . . 5 TYR H . 27821 1 12 . 1 1 9 9 TYR CA C 13 56.199 0.003 . 1 . . . . . 5 TYR CA . 27821 1 13 . 1 1 9 9 TYR N N 15 121.926 0.007 . 1 . . . . . 5 TYR N . 27821 1 14 . 1 1 10 10 ARG H H 1 9.489 0.000 . 1 . . . . . 6 ARG H . 27821 1 15 . 1 1 10 10 ARG CA C 13 53.385 0.013 . 1 . . . . . 6 ARG CA . 27821 1 16 . 1 1 10 10 ARG N N 15 120.995 0.007 . 1 . . . . . 6 ARG N . 27821 1 17 . 1 1 11 11 ALA H H 1 9.342 0.001 . 1 . . . . . 7 ALA H . 27821 1 18 . 1 1 11 11 ALA CA C 13 52.857 0.043 . 1 . . . . . 7 ALA CA . 27821 1 19 . 1 1 11 11 ALA N N 15 128.886 0.008 . 1 . . . . . 7 ALA N . 27821 1 20 . 1 1 12 12 LEU H H 1 9.626 0.001 . 1 . . . . . 8 LEU H . 27821 1 21 . 1 1 12 12 LEU CA C 13 55.140 0.014 . 1 . . . . . 8 LEU CA . 27821 1 22 . 1 1 12 12 LEU N N 15 123.696 0.011 . 1 . . . . . 8 LEU N . 27821 1 23 . 1 1 13 13 TYR H H 1 7.312 0.001 . 1 . . . . . 9 TYR H . 27821 1 24 . 1 1 13 13 TYR CA C 13 53.990 0.000 . 1 . . . . . 9 TYR CA . 27821 1 25 . 1 1 13 13 TYR N N 15 116.270 0.005 . 1 . . . . . 9 TYR N . 27821 1 26 . 1 1 14 14 PRO CA C 13 62.147 0.011 . 1 . . . . . 10 PRO CA . 27821 1 27 . 1 1 15 15 PHE H H 1 8.713 0.003 . 1 . . . . . 11 PHE H . 27821 1 28 . 1 1 15 15 PHE CA C 13 57.791 0.003 . 1 . . . . . 11 PHE CA . 27821 1 29 . 1 1 15 15 PHE N N 15 122.051 0.017 . 1 . . . . . 11 PHE N . 27821 1 30 . 1 1 16 16 GLU H H 1 7.598 0.002 . 1 . . . . . 12 GLU H . 27821 1 31 . 1 1 16 16 GLU CA C 13 54.261 0.026 . 1 . . . . . 12 GLU CA . 27821 1 32 . 1 1 16 16 GLU N N 15 127.042 0.024 . 1 . . . . . 12 GLU N . 27821 1 33 . 1 1 17 17 SER H H 1 8.189 0.002 . 1 . . . . . 13 SER H . 27821 1 34 . 1 1 17 17 SER CA C 13 58.829 0.039 . 1 . . . . . 13 SER CA . 27821 1 35 . 1 1 17 17 SER N N 15 117.688 0.046 . 1 . . . . . 13 SER N . 27821 1 36 . 1 1 18 18 ARG H H 1 8.941 0.000 . 1 . . . . . 14 ARG H . 27821 1 37 . 1 1 18 18 ARG CA C 13 55.691 0.038 . 1 . . . . . 14 ARG CA . 27821 1 38 . 1 1 18 18 ARG N N 15 124.414 0.025 . 1 . . . . . 14 ARG N . 27821 1 39 . 1 1 19 19 SER H H 1 7.796 0.001 . 1 . . . . . 15 SER H . 27821 1 40 . 1 1 19 19 SER CA C 13 56.739 0.000 . 1 . . . . . 15 SER CA . 27821 1 41 . 1 1 19 19 SER N N 15 112.036 0.007 . 1 . . . . . 15 SER N . 27821 1 42 . 1 1 20 20 HIS CA C 13 58.812 0.013 . 1 . . . . . 16 HIS CA . 27821 1 43 . 1 1 21 21 ASP H H 1 7.802 0.002 . 1 . . . . . 17 ASP H . 27821 1 44 . 1 1 21 21 ASP CA C 13 52.914 0.032 . 1 . . . . . 17 ASP CA . 27821 1 45 . 1 1 21 21 ASP N N 15 116.508 0.008 . 1 . . . . . 17 ASP N . 27821 1 46 . 1 1 22 22 GLU H H 1 7.629 0.002 . 1 . . . . . 18 GLU H . 27821 1 47 . 1 1 22 22 GLU CA C 13 54.754 0.043 . 1 . . . . . 18 GLU CA . 27821 1 48 . 1 1 22 22 GLU N N 15 118.718 0.010 . 1 . . . . . 18 GLU N . 27821 1 49 . 1 1 23 23 ILE H H 1 8.426 0.001 . 1 . . . . . 19 ILE H . 27821 1 50 . 1 1 23 23 ILE CA C 13 59.654 0.002 . 1 . . . . . 19 ILE CA . 27821 1 51 . 1 1 23 23 ILE N N 15 116.404 0.026 . 1 . . . . . 19 ILE N . 27821 1 52 . 1 1 24 24 THR H H 1 7.930 0.001 . 1 . . . . . 20 THR H . 27821 1 53 . 1 1 24 24 THR CA C 13 61.786 0.017 . 1 . . . . . 20 THR CA . 27821 1 54 . 1 1 24 24 THR N N 15 118.360 0.006 . 1 . . . . . 20 THR N . 27821 1 55 . 1 1 25 25 ILE H H 1 9.149 0.001 . 1 . . . . . 21 ILE H . 27821 1 56 . 1 1 25 25 ILE CA C 13 59.300 0.014 . 1 . . . . . 21 ILE CA . 27821 1 57 . 1 1 25 25 ILE N N 15 119.726 0.064 . 1 . . . . . 21 ILE N . 27821 1 58 . 1 1 26 26 GLN H H 1 9.233 0.001 . 1 . . . . . 22 GLN H . 27821 1 59 . 1 1 26 26 GLN CA C 13 52.072 0.000 . 1 . . . . . 22 GLN CA . 27821 1 60 . 1 1 26 26 GLN N N 15 122.422 0.006 . 1 . . . . . 22 GLN N . 27821 1 61 . 1 1 27 27 PRO CA C 13 63.990 0.006 . 1 . . . . . 23 PRO CA . 27821 1 62 . 1 1 28 28 GLY H H 1 8.810 0.001 . 1 . . . . . 24 GLY H . 27821 1 63 . 1 1 28 28 GLY CA C 13 44.867 0.027 . 1 . . . . . 24 GLY CA . 27821 1 64 . 1 1 28 28 GLY N N 15 113.484 0.014 . 1 . . . . . 24 GLY N . 27821 1 65 . 1 1 29 29 ASP H H 1 8.348 0.003 . 1 . . . . . 25 ASP H . 27821 1 66 . 1 1 29 29 ASP CA C 13 56.102 0.031 . 1 . . . . . 25 ASP CA . 27821 1 67 . 1 1 29 29 ASP N N 15 122.120 0.056 . 1 . . . . . 25 ASP N . 27821 1 68 . 1 1 30 30 ILE H H 1 8.272 0.001 . 1 . . . . . 26 ILE H . 27821 1 69 . 1 1 30 30 ILE CA C 13 59.336 0.010 . 1 . . . . . 26 ILE CA . 27821 1 70 . 1 1 30 30 ILE N N 15 121.425 0.022 . 1 . . . . . 26 ILE N . 27821 1 71 . 1 1 31 31 VAL H H 1 9.512 0.001 . 1 . . . . . 27 VAL H . 27821 1 72 . 1 1 31 31 VAL CA C 13 61.289 0.004 . 1 . . . . . 27 VAL CA . 27821 1 73 . 1 1 31 31 VAL N N 15 128.521 0.008 . 1 . . . . . 27 VAL N . 27821 1 74 . 1 1 32 32 MET H H 1 8.153 0.002 . 1 . . . . . 28 MET H . 27821 1 75 . 1 1 32 32 MET CA C 13 55.771 0.003 . 1 . . . . . 28 MET CA . 27821 1 76 . 1 1 32 32 MET N N 15 126.959 0.008 . 1 . . . . . 28 MET N . 27821 1 77 . 1 1 33 33 VAL H H 1 9.298 0.001 . 1 . . . . . 34 VAL H . 27821 1 78 . 1 1 33 33 VAL CA C 13 62.058 0.009 . 1 . . . . . 34 VAL CA . 27821 1 79 . 1 1 33 33 VAL N N 15 129.599 0.023 . 1 . . . . . 34 VAL N . 27821 1 80 . 1 1 34 34 ASP H H 1 8.113 0.002 . 1 . . . . . 35 ASP H . 27821 1 81 . 1 1 34 34 ASP CA C 13 51.912 0.022 . 1 . . . . . 35 ASP CA . 27821 1 82 . 1 1 34 34 ASP N N 15 124.900 0.035 . 1 . . . . . 35 ASP N . 27821 1 83 . 1 1 35 35 GLU H H 1 9.231 0.000 . 1 . . . . . 36 GLU H . 27821 1 84 . 1 1 35 35 GLU CA C 13 58.391 0.011 . 1 . . . . . 36 GLU CA . 27821 1 85 . 1 1 35 35 GLU N N 15 125.857 0.021 . 1 . . . . . 36 GLU N . 27821 1 86 . 1 1 36 36 SER H H 1 8.741 0.001 . 1 . . . . . 37 SER H . 27821 1 87 . 1 1 36 36 SER CA C 13 59.893 0.001 . 1 . . . . . 37 SER CA . 27821 1 88 . 1 1 36 36 SER N N 15 114.695 0.004 . 1 . . . . . 37 SER N . 27821 1 89 . 1 1 37 37 GLN H H 1 7.295 0.001 . 1 . . . . . 38 GLN H . 27821 1 90 . 1 1 37 37 GLN CA C 13 55.192 0.040 . 1 . . . . . 38 GLN CA . 27821 1 91 . 1 1 37 37 GLN N N 15 122.028 0.017 . 1 . . . . . 38 GLN N . 27821 1 92 . 1 1 38 38 THR H H 1 8.395 0.001 . 1 . . . . . 39 THR H . 27821 1 93 . 1 1 38 38 THR CA C 13 61.887 0.017 . 1 . . . . . 39 THR CA . 27821 1 94 . 1 1 38 38 THR N N 15 117.605 0.011 . 1 . . . . . 39 THR N . 27821 1 95 . 1 1 39 39 GLY H H 1 8.613 0.000 . 1 . . . . . 40 GLY H . 27821 1 96 . 1 1 39 39 GLY CA C 13 45.049 0.014 . 1 . . . . . 40 GLY CA . 27821 1 97 . 1 1 39 39 GLY N N 15 112.918 0.005 . 1 . . . . . 40 GLY N . 27821 1 98 . 1 1 40 40 GLU H H 1 7.862 0.001 . 1 . . . . . 41 GLU H . 27821 1 99 . 1 1 40 40 GLU CA C 13 53.997 0.000 . 1 . . . . . 41 GLU CA . 27821 1 100 . 1 1 40 40 GLU N N 15 123.496 0.040 . 1 . . . . . 41 GLU N . 27821 1 101 . 1 1 41 41 PRO CA C 13 64.451 0.027 . 1 . . . . . 42 PRO CA . 27821 1 102 . 1 1 42 42 GLY H H 1 8.730 0.003 . 1 . . . . . 43 GLY H . 27821 1 103 . 1 1 42 42 GLY CA C 13 45.118 0.069 . 1 . . . . . 43 GLY CA . 27821 1 104 . 1 1 42 42 GLY N N 15 110.890 0.012 . 1 . . . . . 43 GLY N . 27821 1 105 . 1 1 43 43 TRP H H 1 8.158 0.002 . 1 . . . . . 44 TRP H . 27821 1 106 . 1 1 43 43 TRP CA C 13 56.886 0.032 . 1 . . . . . 44 TRP CA . 27821 1 107 . 1 1 43 43 TRP N N 15 122.209 0.009 . 1 . . . . . 44 TRP N . 27821 1 108 . 1 1 44 44 LEU H H 1 8.765 0.000 . 1 . . . . . 45 LEU H . 27821 1 109 . 1 1 44 44 LEU CA C 13 52.820 0.006 . 1 . . . . . 45 LEU CA . 27821 1 110 . 1 1 44 44 LEU N N 15 122.734 0.031 . 1 . . . . . 45 LEU N . 27821 1 111 . 1 1 45 45 GLY H H 1 8.955 0.000 . 1 . . . . . 46 GLY H . 27821 1 112 . 1 1 45 45 GLY CA C 13 44.510 0.015 . 1 . . . . . 46 GLY CA . 27821 1 113 . 1 1 45 45 GLY N N 15 109.703 0.012 . 1 . . . . . 46 GLY N . 27821 1 114 . 1 1 46 46 GLY H H 1 8.852 0.001 . 1 . . . . . 47 GLY H . 27821 1 115 . 1 1 46 46 GLY CA C 13 45.649 0.026 . 1 . . . . . 47 GLY CA . 27821 1 116 . 1 1 46 46 GLY N N 15 110.657 0.004 . 1 . . . . . 47 GLY N . 27821 1 117 . 1 1 47 47 GLU H H 1 8.533 0.000 . 1 . . . . . 48 GLU H . 27821 1 118 . 1 1 47 47 GLU CA C 13 54.702 0.002 . 1 . . . . . 48 GLU CA . 27821 1 119 . 1 1 47 47 GLU N N 15 119.265 0.011 . 1 . . . . . 48 GLU N . 27821 1 120 . 1 1 48 48 LEU H H 1 9.042 0.001 . 1 . . . . . 49 LEU H . 27821 1 121 . 1 1 48 48 LEU CA C 13 54.795 0.018 . 1 . . . . . 49 LEU CA . 27821 1 122 . 1 1 48 48 LEU N N 15 127.687 0.009 . 1 . . . . . 49 LEU N . 27821 1 123 . 1 1 49 49 LYS H H 1 9.826 0.001 . 1 . . . . . 50 LYS H . 27821 1 124 . 1 1 49 49 LYS CA C 13 57.466 0.004 . 1 . . . . . 50 LYS CA . 27821 1 125 . 1 1 49 49 LYS N N 15 127.977 0.010 . 1 . . . . . 50 LYS N . 27821 1 126 . 1 1 50 50 GLY H H 1 8.934 0.001 . 1 . . . . . 51 GLY H . 27821 1 127 . 1 1 50 50 GLY CA C 13 45.524 0.020 . 1 . . . . . 51 GLY CA . 27821 1 128 . 1 1 50 50 GLY N N 15 104.811 0.011 . 1 . . . . . 51 GLY N . 27821 1 129 . 1 1 51 51 LYS H H 1 7.884 0.000 . 1 . . . . . 52 LYS H . 27821 1 130 . 1 1 51 51 LYS CA C 13 54.719 0.001 . 1 . . . . . 52 LYS CA . 27821 1 131 . 1 1 51 51 LYS N N 15 122.057 0.010 . 1 . . . . . 52 LYS N . 27821 1 132 . 1 1 52 52 THR H H 1 8.266 0.001 . 1 . . . . . 53 THR H . 27821 1 133 . 1 1 52 52 THR CA C 13 59.683 0.002 . 1 . . . . . 53 THR CA . 27821 1 134 . 1 1 52 52 THR N N 15 115.356 0.008 . 1 . . . . . 53 THR N . 27821 1 135 . 1 1 53 53 GLY H H 1 8.634 0.001 . 1 . . . . . 54 GLY H . 27821 1 136 . 1 1 53 53 GLY CA C 13 45.365 0.030 . 1 . . . . . 54 GLY CA . 27821 1 137 . 1 1 53 53 GLY N N 15 111.526 0.005 . 1 . . . . . 54 GLY N . 27821 1 138 . 1 1 54 54 TRP H H 1 9.149 0.000 . 1 . . . . . 55 TRP H . 27821 1 139 . 1 1 54 54 TRP HE1 H 1 10.044 0.000 . 1 . . . . . 55 TRP HE1 . 27821 1 140 . 1 1 54 54 TRP CA C 13 56.161 0.002 . 1 . . . . . 55 TRP CA . 27821 1 141 . 1 1 54 54 TRP N N 15 120.030 0.011 . 1 . . . . . 55 TRP N . 27821 1 142 . 1 1 54 54 TRP NE1 N 15 128.795 0.000 . 1 . . . . . 55 TRP NE1 . 27821 1 143 . 1 1 55 55 PHE H H 1 9.486 0.001 . 1 . . . . . 56 PHE H . 27821 1 144 . 1 1 55 55 PHE CA C 13 55.690 0.000 . 1 . . . . . 56 PHE CA . 27821 1 145 . 1 1 55 55 PHE N N 15 117.506 0.011 . 1 . . . . . 56 PHE N . 27821 1 146 . 1 1 56 56 PRO CA C 13 62.048 0.002 . 1 . . . . . 57 PRO CA . 27821 1 147 . 1 1 57 57 ALA H H 1 8.068 0.002 . 1 . . . . . 58 ALA H . 27821 1 148 . 1 1 57 57 ALA CA C 13 54.701 0.005 . 1 . . . . . 58 ALA CA . 27821 1 149 . 1 1 57 57 ALA N N 15 126.367 0.026 . 1 . . . . . 58 ALA N . 27821 1 150 . 1 1 58 58 ASN H H 1 8.308 0.005 . 1 . . . . . 59 ASN H . 27821 1 151 . 1 1 58 58 ASN CA C 13 53.176 0.018 . 1 . . . . . 59 ASN CA . 27821 1 152 . 1 1 58 58 ASN N N 15 108.680 0.028 . 1 . . . . . 59 ASN N . 27821 1 153 . 1 1 59 59 TYR H H 1 7.944 0.001 . 1 . . . . . 60 TYR H . 27821 1 154 . 1 1 59 59 TYR CA C 13 57.401 0.028 . 1 . . . . . 60 TYR CA . 27821 1 155 . 1 1 59 59 TYR N N 15 120.076 0.008 . 1 . . . . . 60 TYR N . 27821 1 156 . 1 1 60 60 ALA H H 1 8.063 0.000 . 1 . . . . . 61 ALA H . 27821 1 157 . 1 1 60 60 ALA CA C 13 51.100 0.009 . 1 . . . . . 61 ALA CA . 27821 1 158 . 1 1 60 60 ALA N N 15 122.281 0.016 . 1 . . . . . 61 ALA N . 27821 1 159 . 1 1 61 61 GLU H H 1 8.763 0.000 . 1 . . . . . 62 GLU H . 27821 1 160 . 1 1 61 61 GLU CA C 13 53.544 0.006 . 1 . . . . . 62 GLU CA . 27821 1 161 . 1 1 61 61 GLU N N 15 116.488 0.013 . 1 . . . . . 62 GLU N . 27821 1 162 . 1 1 62 62 LYS H H 1 8.674 0.001 . 1 . . . . . 63 LYS H . 27821 1 163 . 1 1 62 62 LYS CA C 13 57.228 0.020 . 1 . . . . . 63 LYS CA . 27821 1 164 . 1 1 62 62 LYS N N 15 127.532 0.012 . 1 . . . . . 63 LYS N . 27821 1 165 . 1 1 63 63 ILE H H 1 8.528 0.002 . 1 . . . . . 64 ILE H . 27821 1 166 . 1 1 63 63 ILE CA C 13 59.205 0.000 . 1 . . . . . 64 ILE CA . 27821 1 167 . 1 1 63 63 ILE N N 15 127.927 0.005 . 1 . . . . . 64 ILE N . 27821 1 stop_ save_