data_27820 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27820 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of ITSN1 L_SH3D20 ; _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 . . . . 27820 2 Maria Jaepel . . . . 27820 3 Jana Sticht . . . . 27820 4 Xiao Schmitt . J. . . 27820 5 Benno Kuropka . . . . 27820 6 Jan Driller . H. . . 27820 7 Bernhard Loll . . . . 27820 8 Markus Wahl . C. . . 27820 9 Kevin Pagel . . . . 27820 10 Volker Haucke . . . . 27820 11 Christian Freund . . . . 27820 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' . 27820 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' . 27820 2 . 'Forschungsinstitut fur Molekulare Pharmakologie' . 27820 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27820 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 27820 '15N chemical shifts' 71 27820 '1H chemical shifts' 71 27820 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' 27820 1 . . 2019-03-15 2019-03-04 original author 'original release' 27820 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' 27820 BMRB 27817 'Assignments of ITSN1 SH3AD20' 27820 BMRB 27818 'Assignments of ITSN1 L-SH3A' 27820 BMRB 27819 'Assignments of ITSN1 SH3A-L' 27820 BMRB 27821 'Assignments of ITSN1 SH3AD20-L' 27820 PDB 6H5T 'Crystal Structure of the Assigned Domain construct from the same publication' 27820 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27820 _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 . . . . 27820 1 2 Maria Jaepel . . . . 27820 1 3 Jana Sticht . . . . 27820 1 4 Xiao Schmitt . J. . . 27820 1 5 Benno Kuropka . . . . 27820 1 6 Jan Driller . H. . . 27820 1 7 Bernhard Loll . . . . 27820 1 8 Markus Wahl . C. . . 27820 1 9 Kevin Pagel . . . . 27820 1 10 Volker Haucke . . . . 27820 1 11 Christian Freund . . . . 27820 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27820 1 'SH3 domain' 27820 1 'alternative splicing' 27820 1 autoinhibition 27820 1 synapse 27820 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27820 _Assembly.ID 1 _Assembly.Name L-SH3AD20 _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 L-SH3AD20 1 $ITSN1_L-SH3AD20 A . yes native no no . . . 27820 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ITSN1_L-SH3AD20 _Entity.Sf_category entity _Entity.Sf_framecode ITSN1_L-SH3AD20 _Entity.Entry_ID 27820 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ITSN1_L-SH3AD20 _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 ; GSHMQAPWSTAEKGPLTISA QENVKVVYYRALYPFESRSH DEITIQPGDIVMVDESQTGE PGWLGGELKGKTGWFPANYA EKIPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residue numbering for this construct: residue 5 (author sequence 1) equals 721 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 N-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 85 _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 N-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 . . . . . . . . . . . . . . . . 27820 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 . 27820 1 2 -2 SER . 27820 1 3 -1 HIS . 27820 1 4 0 MET . 27820 1 5 1 GLN . 27820 1 6 2 ALA . 27820 1 7 3 PRO . 27820 1 8 4 TRP . 27820 1 9 5 SER . 27820 1 10 6 THR . 27820 1 11 7 ALA . 27820 1 12 8 GLU . 27820 1 13 9 LYS . 27820 1 14 10 GLY . 27820 1 15 11 PRO . 27820 1 16 12 LEU . 27820 1 17 13 THR . 27820 1 18 14 ILE . 27820 1 19 15 SER . 27820 1 20 16 ALA . 27820 1 21 17 GLN . 27820 1 22 18 GLU . 27820 1 23 19 ASN . 27820 1 24 20 VAL . 27820 1 25 21 LYS . 27820 1 26 22 VAL . 27820 1 27 23 VAL . 27820 1 28 24 TYR . 27820 1 29 25 TYR . 27820 1 30 26 ARG . 27820 1 31 27 ALA . 27820 1 32 28 LEU . 27820 1 33 29 TYR . 27820 1 34 30 PRO . 27820 1 35 31 PHE . 27820 1 36 32 GLU . 27820 1 37 33 SER . 27820 1 38 34 ARG . 27820 1 39 35 SER . 27820 1 40 36 HIS . 27820 1 41 37 ASP . 27820 1 42 38 GLU . 27820 1 43 39 ILE . 27820 1 44 40 THR . 27820 1 45 41 ILE . 27820 1 46 42 GLN . 27820 1 47 43 PRO . 27820 1 48 44 GLY . 27820 1 49 45 ASP . 27820 1 50 46 ILE . 27820 1 51 47 VAL . 27820 1 52 48 MET . 27820 1 53 54 VAL . 27820 1 54 55 ASP . 27820 1 55 56 GLU . 27820 1 56 57 SER . 27820 1 57 58 GLN . 27820 1 58 59 THR . 27820 1 59 60 GLY . 27820 1 60 61 GLU . 27820 1 61 62 PRO . 27820 1 62 63 GLY . 27820 1 63 64 TRP . 27820 1 64 65 LEU . 27820 1 65 66 GLY . 27820 1 66 67 GLY . 27820 1 67 68 GLU . 27820 1 68 69 LEU . 27820 1 69 70 LYS . 27820 1 70 71 GLY . 27820 1 71 72 LYS . 27820 1 72 73 THR . 27820 1 73 74 GLY . 27820 1 74 75 TRP . 27820 1 75 76 PHE . 27820 1 76 77 PRO . 27820 1 77 78 ALA . 27820 1 78 79 ASN . 27820 1 79 80 TYR . 27820 1 80 81 ALA . 27820 1 81 82 GLU . 27820 1 82 83 LYS . 27820 1 83 84 ILE . 27820 1 84 85 PRO . 27820 1 85 86 GLU . 27820 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 27820 1 . SER 2 2 27820 1 . HIS 3 3 27820 1 . MET 4 4 27820 1 . GLN 5 5 27820 1 . ALA 6 6 27820 1 . PRO 7 7 27820 1 . TRP 8 8 27820 1 . SER 9 9 27820 1 . THR 10 10 27820 1 . ALA 11 11 27820 1 . GLU 12 12 27820 1 . LYS 13 13 27820 1 . GLY 14 14 27820 1 . PRO 15 15 27820 1 . LEU 16 16 27820 1 . THR 17 17 27820 1 . ILE 18 18 27820 1 . SER 19 19 27820 1 . ALA 20 20 27820 1 . GLN 21 21 27820 1 . GLU 22 22 27820 1 . ASN 23 23 27820 1 . VAL 24 24 27820 1 . LYS 25 25 27820 1 . VAL 26 26 27820 1 . VAL 27 27 27820 1 . TYR 28 28 27820 1 . TYR 29 29 27820 1 . ARG 30 30 27820 1 . ALA 31 31 27820 1 . LEU 32 32 27820 1 . TYR 33 33 27820 1 . PRO 34 34 27820 1 . PHE 35 35 27820 1 . GLU 36 36 27820 1 . SER 37 37 27820 1 . ARG 38 38 27820 1 . SER 39 39 27820 1 . HIS 40 40 27820 1 . ASP 41 41 27820 1 . GLU 42 42 27820 1 . ILE 43 43 27820 1 . THR 44 44 27820 1 . ILE 45 45 27820 1 . GLN 46 46 27820 1 . PRO 47 47 27820 1 . GLY 48 48 27820 1 . ASP 49 49 27820 1 . ILE 50 50 27820 1 . VAL 51 51 27820 1 . MET 52 52 27820 1 . VAL 53 53 27820 1 . ASP 54 54 27820 1 . GLU 55 55 27820 1 . SER 56 56 27820 1 . GLN 57 57 27820 1 . THR 58 58 27820 1 . GLY 59 59 27820 1 . GLU 60 60 27820 1 . PRO 61 61 27820 1 . GLY 62 62 27820 1 . TRP 63 63 27820 1 . LEU 64 64 27820 1 . GLY 65 65 27820 1 . GLY 66 66 27820 1 . GLU 67 67 27820 1 . LEU 68 68 27820 1 . LYS 69 69 27820 1 . GLY 70 70 27820 1 . LYS 71 71 27820 1 . THR 72 72 27820 1 . GLY 73 73 27820 1 . TRP 74 74 27820 1 . PHE 75 75 27820 1 . PRO 76 76 27820 1 . ALA 77 77 27820 1 . ASN 78 78 27820 1 . TYR 79 79 27820 1 . ALA 80 80 27820 1 . GLU 81 81 27820 1 . LYS 82 82 27820 1 . ILE 83 83 27820 1 . PRO 84 84 27820 1 . GLU 85 85 27820 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 27820 _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_L-SH3AD20 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . itsn1 . 27820 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 27820 _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_L-SH3AD20 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28a . . . 27820 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27820 _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 L-SH3AD20' '[U-100% 13C; U-100% 15N]' . . 1 $ITSN1_L-SH3AD20 . . 400 . . uM . . . . 27820 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 27820 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 27820 _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 27820 1 pressure 1 . atm 27820 1 temperature 298 . K 27820 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 27820 _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 . . 27820 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27820 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27820 _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 . . 27820 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27820 2 processing 27820 2 refinement 27820 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 27820 _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 27820 _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 . . . 27820 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 27820 _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 . . . . . . . . . . . . . . . . 27820 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27820 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27820 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 27820 _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 . . . . . 27820 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27820 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27820 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_L_SH3AD20_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode L_SH3AD20_shift_list _Assigned_chem_shift_list.Entry_ID 27820 _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' . . . 27820 1 2 '3D HNCA' . . . 27820 1 3 '3D HN(CO)CA' . . . 27820 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 8 8 TRP HE1 H 1 10.098 0.000 . 1 . . . . . 4 TRP HE1 . 27820 1 2 . 1 1 8 8 TRP NE1 N 15 129.450 0.000 . 1 . . . . . 4 TRP NE1 . 27820 1 3 . 1 1 10 10 THR CA C 13 61.842 0.025 . 1 . . . . . 6 THR CA . 27820 1 4 . 1 1 11 11 ALA H H 1 8.006 0.001 . 1 . . . . . 7 ALA H . 27820 1 5 . 1 1 11 11 ALA CA C 13 52.467 0.009 . 1 . . . . . 7 ALA CA . 27820 1 6 . 1 1 11 11 ALA N N 15 125.420 0.017 . 1 . . . . . 7 ALA N . 27820 1 7 . 1 1 12 12 GLU H H 1 8.287 0.004 . 1 . . . . . 8 GLU H . 27820 1 8 . 1 1 12 12 GLU CA C 13 56.805 0.007 . 1 . . . . . 8 GLU CA . 27820 1 9 . 1 1 12 12 GLU N N 15 120.467 0.025 . 1 . . . . . 8 GLU N . 27820 1 10 . 1 1 13 13 LYS H H 1 8.382 0.003 . 1 . . . . . 9 LYS H . 27820 1 11 . 1 1 13 13 LYS CA C 13 56.907 0.022 . 1 . . . . . 9 LYS CA . 27820 1 12 . 1 1 13 13 LYS N N 15 124.471 0.016 . 1 . . . . . 9 LYS N . 27820 1 13 . 1 1 14 14 GLY H H 1 8.325 0.004 . 1 . . . . . 10 GLY H . 27820 1 14 . 1 1 14 14 GLY CA C 13 44.555 0.000 . 1 . . . . . 10 GLY CA . 27820 1 15 . 1 1 14 14 GLY N N 15 108.726 0.022 . 1 . . . . . 10 GLY N . 27820 1 16 . 1 1 15 15 PRO CA C 13 62.992 0.040 . 1 . . . . . 11 PRO CA . 27820 1 17 . 1 1 16 16 LEU H H 1 8.348 0.004 . 1 . . . . . 12 LEU H . 27820 1 18 . 1 1 16 16 LEU CA C 13 54.748 0.020 . 1 . . . . . 12 LEU CA . 27820 1 19 . 1 1 16 16 LEU N N 15 122.411 0.011 . 1 . . . . . 12 LEU N . 27820 1 20 . 1 1 17 17 THR H H 1 8.447 0.003 . 1 . . . . . 13 THR H . 27820 1 21 . 1 1 17 17 THR CA C 13 61.742 0.028 . 1 . . . . . 13 THR CA . 27820 1 22 . 1 1 17 17 THR N N 15 118.544 0.010 . 1 . . . . . 13 THR N . 27820 1 23 . 1 1 18 18 ILE H H 1 8.439 0.002 . 1 . . . . . 14 ILE H . 27820 1 24 . 1 1 18 18 ILE CA C 13 61.003 0.039 . 1 . . . . . 14 ILE CA . 27820 1 25 . 1 1 18 18 ILE N N 15 125.347 0.015 . 1 . . . . . 14 ILE N . 27820 1 26 . 1 1 19 19 SER H H 1 8.544 0.005 . 1 . . . . . 15 SER H . 27820 1 27 . 1 1 19 19 SER CA C 13 58.409 0.012 . 1 . . . . . 15 SER CA . 27820 1 28 . 1 1 19 19 SER N N 15 120.643 0.030 . 1 . . . . . 15 SER N . 27820 1 29 . 1 1 20 20 ALA H H 1 8.371 0.002 . 1 . . . . . 16 ALA H . 27820 1 30 . 1 1 20 20 ALA CA C 13 52.589 0.023 . 1 . . . . . 16 ALA CA . 27820 1 31 . 1 1 20 20 ALA N N 15 125.831 0.021 . 1 . . . . . 16 ALA N . 27820 1 32 . 1 1 21 21 GLN H H 1 8.153 0.003 . 1 . . . . . 17 GLN H . 27820 1 33 . 1 1 21 21 GLN CA C 13 56.214 0.006 . 1 . . . . . 17 GLN CA . 27820 1 34 . 1 1 21 21 GLN N N 15 118.920 0.020 . 1 . . . . . 17 GLN N . 27820 1 35 . 1 1 22 22 GLU H H 1 8.498 0.006 . 1 . . . . . 18 GLU H . 27820 1 36 . 1 1 22 22 GLU CA C 13 57.419 0.029 . 1 . . . . . 18 GLU CA . 27820 1 37 . 1 1 22 22 GLU N N 15 120.568 0.007 . 1 . . . . . 18 GLU N . 27820 1 38 . 1 1 23 23 ASN H H 1 8.405 0.001 . 1 . . . . . 19 ASN H . 27820 1 39 . 1 1 23 23 ASN CA C 13 53.470 0.002 . 1 . . . . . 19 ASN CA . 27820 1 40 . 1 1 23 23 ASN N N 15 117.405 0.034 . 1 . . . . . 19 ASN N . 27820 1 41 . 1 1 24 24 VAL H H 1 7.754 0.006 . 1 . . . . . 20 VAL H . 27820 1 42 . 1 1 24 24 VAL CA C 13 62.468 0.002 . 1 . . . . . 20 VAL CA . 27820 1 43 . 1 1 24 24 VAL N N 15 120.066 0.012 . 1 . . . . . 20 VAL N . 27820 1 44 . 1 1 25 25 LYS H H 1 8.423 0.002 . 1 . . . . . 21 LYS H . 27820 1 45 . 1 1 25 25 LYS CA C 13 55.584 0.008 . 1 . . . . . 21 LYS CA . 27820 1 46 . 1 1 25 25 LYS N N 15 127.188 0.044 . 1 . . . . . 21 LYS N . 27820 1 47 . 1 1 26 26 VAL H H 1 8.083 0.003 . 1 . . . . . 22 VAL H . 27820 1 48 . 1 1 26 26 VAL CA C 13 61.675 0.026 . 1 . . . . . 22 VAL CA . 27820 1 49 . 1 1 26 26 VAL N N 15 122.057 0.006 . 1 . . . . . 22 VAL N . 27820 1 50 . 1 1 27 27 VAL H H 1 8.823 0.004 . 1 . . . . . 23 VAL H . 27820 1 51 . 1 1 27 27 VAL CA C 13 60.195 0.017 . 1 . . . . . 23 VAL CA . 27820 1 52 . 1 1 27 27 VAL N N 15 122.453 0.004 . 1 . . . . . 23 VAL N . 27820 1 53 . 1 1 28 28 TYR H H 1 8.852 0.003 . 1 . . . . . 24 TYR H . 27820 1 54 . 1 1 28 28 TYR CA C 13 57.790 0.009 . 1 . . . . . 24 TYR CA . 27820 1 55 . 1 1 28 28 TYR N N 15 121.518 0.013 . 1 . . . . . 24 TYR N . 27820 1 56 . 1 1 29 29 TYR H H 1 9.381 0.003 . 1 . . . . . 25 TYR H . 27820 1 57 . 1 1 29 29 TYR CA C 13 56.135 0.012 . 1 . . . . . 25 TYR CA . 27820 1 58 . 1 1 29 29 TYR N N 15 122.255 0.005 . 1 . . . . . 25 TYR N . 27820 1 59 . 1 1 30 30 ARG H H 1 9.469 0.003 . 1 . . . . . 26 ARG H . 27820 1 60 . 1 1 30 30 ARG CA C 13 53.411 0.007 . 1 . . . . . 26 ARG CA . 27820 1 61 . 1 1 30 30 ARG N N 15 120.873 0.007 . 1 . . . . . 26 ARG N . 27820 1 62 . 1 1 31 31 ALA H H 1 9.357 0.003 . 1 . . . . . 27 ALA H . 27820 1 63 . 1 1 31 31 ALA CA C 13 52.773 0.036 . 1 . . . . . 27 ALA CA . 27820 1 64 . 1 1 31 31 ALA N N 15 128.820 0.009 . 1 . . . . . 27 ALA N . 27820 1 65 . 1 1 32 32 LEU H H 1 9.597 0.001 . 1 . . . . . 28 LEU H . 27820 1 66 . 1 1 32 32 LEU CA C 13 55.190 0.003 . 1 . . . . . 28 LEU CA . 27820 1 67 . 1 1 32 32 LEU N N 15 123.628 0.016 . 1 . . . . . 28 LEU N . 27820 1 68 . 1 1 33 33 TYR H H 1 7.276 0.003 . 1 . . . . . 29 TYR H . 27820 1 69 . 1 1 33 33 TYR CA C 13 53.870 0.000 . 1 . . . . . 29 TYR CA . 27820 1 70 . 1 1 33 33 TYR N N 15 116.655 0.004 . 1 . . . . . 29 TYR N . 27820 1 71 . 1 1 34 34 PRO CA C 13 62.228 0.006 . 1 . . . . . 30 PRO CA . 27820 1 72 . 1 1 35 35 PHE H H 1 8.711 0.002 . 1 . . . . . 31 PHE H . 27820 1 73 . 1 1 35 35 PHE CA C 13 57.867 0.020 . 1 . . . . . 31 PHE CA . 27820 1 74 . 1 1 35 35 PHE N N 15 122.101 0.014 . 1 . . . . . 31 PHE N . 27820 1 75 . 1 1 36 36 GLU H H 1 7.670 0.003 . 1 . . . . . 32 GLU H . 27820 1 76 . 1 1 36 36 GLU CA C 13 54.330 0.005 . 1 . . . . . 32 GLU CA . 27820 1 77 . 1 1 36 36 GLU N N 15 126.960 0.005 . 1 . . . . . 32 GLU N . 27820 1 78 . 1 1 37 37 SER H H 1 8.245 0.003 . 1 . . . . . 33 SER H . 27820 1 79 . 1 1 37 37 SER CA C 13 58.739 0.028 . 1 . . . . . 33 SER CA . 27820 1 80 . 1 1 37 37 SER N N 15 118.018 0.010 . 1 . . . . . 33 SER N . 27820 1 81 . 1 1 38 38 ARG H H 1 9.018 0.004 . 1 . . . . . 34 ARG H . 27820 1 82 . 1 1 38 38 ARG CA C 13 56.019 0.012 . 1 . . . . . 34 ARG CA . 27820 1 83 . 1 1 38 38 ARG N N 15 124.406 0.012 . 1 . . . . . 34 ARG N . 27820 1 84 . 1 1 39 39 SER H H 1 7.845 0.002 . 1 . . . . . 35 SER H . 27820 1 85 . 1 1 39 39 SER CA C 13 56.940 0.000 . 1 . . . . . 35 SER CA . 27820 1 86 . 1 1 39 39 SER N N 15 112.287 0.003 . 1 . . . . . 35 SER N . 27820 1 87 . 1 1 40 40 HIS CA C 13 58.787 0.034 . 1 . . . . . 36 HIS CA . 27820 1 88 . 1 1 41 41 ASP H H 1 8.273 0.003 . 1 . . . . . 37 ASP H . 27820 1 89 . 1 1 41 41 ASP CA C 13 53.643 0.021 . 1 . . . . . 37 ASP CA . 27820 1 90 . 1 1 41 41 ASP N N 15 116.043 0.021 . 1 . . . . . 37 ASP N . 27820 1 91 . 1 1 42 42 GLU H H 1 7.725 0.001 . 1 . . . . . 38 GLU H . 27820 1 92 . 1 1 42 42 GLU CA C 13 54.693 0.008 . 1 . . . . . 38 GLU CA . 27820 1 93 . 1 1 42 42 GLU N N 15 119.253 0.027 . 1 . . . . . 38 GLU N . 27820 1 94 . 1 1 43 43 ILE H H 1 8.306 0.007 . 1 . . . . . 39 ILE H . 27820 1 95 . 1 1 43 43 ILE CA C 13 59.618 0.008 . 1 . . . . . 39 ILE CA . 27820 1 96 . 1 1 43 43 ILE N N 15 116.018 0.016 . 1 . . . . . 39 ILE N . 27820 1 97 . 1 1 44 44 THR H H 1 7.951 0.003 . 1 . . . . . 40 THR H . 27820 1 98 . 1 1 44 44 THR CA C 13 61.817 0.025 . 1 . . . . . 40 THR CA . 27820 1 99 . 1 1 44 44 THR N N 15 118.452 0.018 . 1 . . . . . 40 THR N . 27820 1 100 . 1 1 45 45 ILE H H 1 9.096 0.003 . 1 . . . . . 41 ILE H . 27820 1 101 . 1 1 45 45 ILE CA C 13 59.325 0.006 . 1 . . . . . 41 ILE CA . 27820 1 102 . 1 1 45 45 ILE N N 15 119.743 0.015 . 1 . . . . . 41 ILE N . 27820 1 103 . 1 1 46 46 GLN H H 1 9.222 0.003 . 1 . . . . . 42 GLN H . 27820 1 104 . 1 1 46 46 GLN CA C 13 52.094 0.000 . 1 . . . . . 42 GLN CA . 27820 1 105 . 1 1 46 46 GLN N N 15 122.376 0.015 . 1 . . . . . 42 GLN N . 27820 1 106 . 1 1 47 47 PRO CA C 13 64.000 0.001 . 1 . . . . . 43 PRO CA . 27820 1 107 . 1 1 48 48 GLY H H 1 8.794 0.003 . 1 . . . . . 44 GLY H . 27820 1 108 . 1 1 48 48 GLY CA C 13 44.845 0.048 . 1 . . . . . 44 GLY CA . 27820 1 109 . 1 1 48 48 GLY N N 15 113.503 0.013 . 1 . . . . . 44 GLY N . 27820 1 110 . 1 1 49 49 ASP H H 1 8.348 0.004 . 1 . . . . . 45 ASP H . 27820 1 111 . 1 1 49 49 ASP CA C 13 56.086 0.006 . 1 . . . . . 45 ASP CA . 27820 1 112 . 1 1 49 49 ASP N N 15 122.239 0.035 . 1 . . . . . 45 ASP N . 27820 1 113 . 1 1 50 50 ILE H H 1 8.274 0.002 . 1 . . . . . 46 ILE H . 27820 1 114 . 1 1 50 50 ILE CA C 13 59.600 0.005 . 1 . . . . . 46 ILE CA . 27820 1 115 . 1 1 50 50 ILE N N 15 121.601 0.017 . 1 . . . . . 46 ILE N . 27820 1 116 . 1 1 51 51 VAL H H 1 9.528 0.002 . 1 . . . . . 47 VAL H . 27820 1 117 . 1 1 51 51 VAL CA C 13 61.350 0.006 . 1 . . . . . 47 VAL CA . 27820 1 118 . 1 1 51 51 VAL N N 15 128.692 0.012 . 1 . . . . . 47 VAL N . 27820 1 119 . 1 1 52 52 MET H H 1 8.207 0.003 . 1 . . . . . 48 MET H . 27820 1 120 . 1 1 52 52 MET CA C 13 55.845 0.014 . 1 . . . . . 48 MET CA . 27820 1 121 . 1 1 52 52 MET N N 15 127.594 0.017 . 1 . . . . . 48 MET N . 27820 1 122 . 1 1 53 53 VAL H H 1 9.205 0.005 . 1 . . . . . 54 VAL H . 27820 1 123 . 1 1 53 53 VAL CA C 13 61.820 0.022 . 1 . . . . . 54 VAL CA . 27820 1 124 . 1 1 53 53 VAL N N 15 128.538 0.012 . 1 . . . . . 54 VAL N . 27820 1 125 . 1 1 54 54 ASP H H 1 7.752 0.005 . 1 . . . . . 55 ASP H . 27820 1 126 . 1 1 54 54 ASP CA C 13 51.639 0.010 . 1 . . . . . 55 ASP CA . 27820 1 127 . 1 1 54 54 ASP N N 15 123.454 0.013 . 1 . . . . . 55 ASP N . 27820 1 128 . 1 1 55 55 GLU H H 1 9.341 0.002 . 1 . . . . . 56 GLU H . 27820 1 129 . 1 1 55 55 GLU CA C 13 58.364 0.007 . 1 . . . . . 56 GLU CA . 27820 1 130 . 1 1 55 55 GLU N N 15 125.728 0.012 . 1 . . . . . 56 GLU N . 27820 1 131 . 1 1 56 56 SER H H 1 8.751 0.006 . 1 . . . . . 57 SER H . 27820 1 132 . 1 1 56 56 SER CA C 13 60.057 0.006 . 1 . . . . . 57 SER CA . 27820 1 133 . 1 1 56 56 SER N N 15 114.701 0.005 . 1 . . . . . 57 SER N . 27820 1 134 . 1 1 57 57 GLN H H 1 7.168 0.006 . 1 . . . . . 58 GLN H . 27820 1 135 . 1 1 57 57 GLN CA C 13 55.261 0.012 . 1 . . . . . 58 GLN CA . 27820 1 136 . 1 1 57 57 GLN N N 15 121.609 0.011 . 1 . . . . . 58 GLN N . 27820 1 137 . 1 1 58 58 THR H H 1 8.339 0.004 . 1 . . . . . 59 THR H . 27820 1 138 . 1 1 58 58 THR CA C 13 61.572 0.010 . 1 . . . . . 59 THR CA . 27820 1 139 . 1 1 58 58 THR N N 15 117.116 0.021 . 1 . . . . . 59 THR N . 27820 1 140 . 1 1 59 59 GLY H H 1 8.637 0.003 . 1 . . . . . 60 GLY H . 27820 1 141 . 1 1 59 59 GLY CA C 13 45.158 0.025 . 1 . . . . . 60 GLY CA . 27820 1 142 . 1 1 59 59 GLY N N 15 113.166 0.018 . 1 . . . . . 60 GLY N . 27820 1 143 . 1 1 60 60 GLU H H 1 8.169 0.002 . 1 . . . . . 61 GLU H . 27820 1 144 . 1 1 60 60 GLU CA C 13 53.589 0.000 . 1 . . . . . 61 GLU CA . 27820 1 145 . 1 1 60 60 GLU N N 15 124.463 0.026 . 1 . . . . . 61 GLU N . 27820 1 146 . 1 1 61 61 PRO CA C 13 64.530 0.000 . 1 . . . . . 62 PRO CA . 27820 1 147 . 1 1 62 62 GLY H H 1 8.787 0.000 . 1 . . . . . 63 GLY H . 27820 1 148 . 1 1 62 62 GLY CA C 13 44.989 0.026 . 1 . . . . . 63 GLY CA . 27820 1 149 . 1 1 62 62 GLY N N 15 111.002 0.010 . 1 . . . . . 63 GLY N . 27820 1 150 . 1 1 63 63 TRP H H 1 8.202 0.003 . 1 . . . . . 64 TRP H . 27820 1 151 . 1 1 63 63 TRP HE1 H 1 9.966 0.000 . 1 . . . . . 64 TRP HE1 . 27820 1 152 . 1 1 63 63 TRP CA C 13 56.675 0.004 . 1 . . . . . 64 TRP CA . 27820 1 153 . 1 1 63 63 TRP N N 15 121.962 0.023 . 1 . . . . . 64 TRP N . 27820 1 154 . 1 1 63 63 TRP NE1 N 15 129.384 0.000 . 1 . . . . . 64 TRP NE1 . 27820 1 155 . 1 1 64 64 LEU H H 1 8.863 0.004 . 1 . . . . . 65 LEU H . 27820 1 156 . 1 1 64 64 LEU CA C 13 52.858 0.005 . 1 . . . . . 65 LEU CA . 27820 1 157 . 1 1 64 64 LEU N N 15 122.987 0.005 . 1 . . . . . 65 LEU N . 27820 1 158 . 1 1 65 65 GLY H H 1 9.055 0.002 . 1 . . . . . 66 GLY H . 27820 1 159 . 1 1 65 65 GLY CA C 13 44.921 0.025 . 1 . . . . . 66 GLY CA . 27820 1 160 . 1 1 65 65 GLY N N 15 109.703 0.013 . 1 . . . . . 66 GLY N . 27820 1 161 . 1 1 66 66 GLY H H 1 8.724 0.003 . 1 . . . . . 67 GLY H . 27820 1 162 . 1 1 66 66 GLY CA C 13 45.896 0.039 . 1 . . . . . 67 GLY CA . 27820 1 163 . 1 1 66 66 GLY N N 15 110.161 0.018 . 1 . . . . . 67 GLY N . 27820 1 164 . 1 1 67 67 GLU H H 1 8.750 0.001 . 1 . . . . . 68 GLU H . 27820 1 165 . 1 1 67 67 GLU CA C 13 54.545 0.012 . 1 . . . . . 68 GLU CA . 27820 1 166 . 1 1 67 67 GLU N N 15 118.992 0.041 . 1 . . . . . 68 GLU N . 27820 1 167 . 1 1 68 68 LEU H H 1 9.044 0.003 . 1 . . . . . 69 LEU H . 27820 1 168 . 1 1 68 68 LEU CA C 13 54.757 0.016 . 1 . . . . . 69 LEU CA . 27820 1 169 . 1 1 68 68 LEU N N 15 127.744 0.002 . 1 . . . . . 69 LEU N . 27820 1 170 . 1 1 69 69 LYS H H 1 9.824 0.000 . 1 . . . . . 70 LYS H . 27820 1 171 . 1 1 69 69 LYS CA C 13 57.447 0.008 . 1 . . . . . 70 LYS CA . 27820 1 172 . 1 1 69 69 LYS N N 15 128.004 0.012 . 1 . . . . . 70 LYS N . 27820 1 173 . 1 1 70 70 GLY H H 1 8.949 0.002 . 1 . . . . . 71 GLY H . 27820 1 174 . 1 1 70 70 GLY CA C 13 45.562 0.017 . 1 . . . . . 71 GLY CA . 27820 1 175 . 1 1 70 70 GLY N N 15 104.853 0.013 . 1 . . . . . 71 GLY N . 27820 1 176 . 1 1 71 71 LYS H H 1 7.887 0.005 . 1 . . . . . 72 LYS H . 27820 1 177 . 1 1 71 71 LYS CA C 13 54.727 0.002 . 1 . . . . . 72 LYS CA . 27820 1 178 . 1 1 71 71 LYS N N 15 121.966 0.005 . 1 . . . . . 72 LYS N . 27820 1 179 . 1 1 72 72 THR H H 1 8.274 0.004 . 1 . . . . . 73 THR H . 27820 1 180 . 1 1 72 72 THR CA C 13 59.282 0.017 . 1 . . . . . 73 THR CA . 27820 1 181 . 1 1 72 72 THR N N 15 114.250 0.019 . 1 . . . . . 73 THR N . 27820 1 182 . 1 1 73 73 GLY H H 1 8.740 0.004 . 1 . . . . . 74 GLY H . 27820 1 183 . 1 1 73 73 GLY CA C 13 45.449 0.025 . 1 . . . . . 74 GLY CA . 27820 1 184 . 1 1 73 73 GLY N N 15 109.997 0.025 . 1 . . . . . 74 GLY N . 27820 1 185 . 1 1 74 74 TRP H H 1 8.883 0.000 . 1 . . . . . 75 TRP H . 27820 1 186 . 1 1 74 74 TRP HE1 H 1 10.235 0.000 . 1 . . . . . 75 TRP HE1 . 27820 1 187 . 1 1 74 74 TRP CA C 13 55.933 0.016 . 1 . . . . . 75 TRP CA . 27820 1 188 . 1 1 74 74 TRP N N 15 119.936 0.032 . 1 . . . . . 75 TRP N . 27820 1 189 . 1 1 74 74 TRP NE1 N 15 129.743 0.000 . 1 . . . . . 75 TRP NE1 . 27820 1 190 . 1 1 75 75 PHE H H 1 9.458 0.003 . 1 . . . . . 76 PHE H . 27820 1 191 . 1 1 75 75 PHE CA C 13 55.751 0.000 . 1 . . . . . 76 PHE CA . 27820 1 192 . 1 1 75 75 PHE N N 15 117.390 0.010 . 1 . . . . . 76 PHE N . 27820 1 193 . 1 1 76 76 PRO CA C 13 62.390 0.005 . 1 . . . . . 77 PRO CA . 27820 1 194 . 1 1 77 77 ALA H H 1 8.132 0.003 . 1 . . . . . 78 ALA H . 27820 1 195 . 1 1 77 77 ALA CA C 13 54.729 0.018 . 1 . . . . . 78 ALA CA . 27820 1 196 . 1 1 77 77 ALA N N 15 126.346 0.009 . 1 . . . . . 78 ALA N . 27820 1 197 . 1 1 78 78 ASN H H 1 8.413 0.005 . 1 . . . . . 79 ASN H . 27820 1 198 . 1 1 78 78 ASN CA C 13 53.690 0.014 . 1 . . . . . 79 ASN CA . 27820 1 199 . 1 1 78 78 ASN N N 15 109.368 0.024 . 1 . . . . . 79 ASN N . 27820 1 200 . 1 1 79 79 TYR H H 1 7.950 0.002 . 1 . . . . . 80 TYR H . 27820 1 201 . 1 1 79 79 TYR CA C 13 57.062 0.018 . 1 . . . . . 80 TYR CA . 27820 1 202 . 1 1 79 79 TYR N N 15 119.801 0.012 . 1 . . . . . 80 TYR N . 27820 1 203 . 1 1 80 80 ALA H H 1 8.103 0.004 . 1 . . . . . 81 ALA H . 27820 1 204 . 1 1 80 80 ALA CA C 13 51.120 0.017 . 1 . . . . . 81 ALA CA . 27820 1 205 . 1 1 80 80 ALA N N 15 122.221 0.028 . 1 . . . . . 81 ALA N . 27820 1 206 . 1 1 81 81 GLU H H 1 8.796 0.003 . 1 . . . . . 82 GLU H . 27820 1 207 . 1 1 81 81 GLU CA C 13 53.705 0.021 . 1 . . . . . 82 GLU CA . 27820 1 208 . 1 1 81 81 GLU N N 15 116.956 0.005 . 1 . . . . . 82 GLU N . 27820 1 209 . 1 1 82 82 LYS H H 1 8.672 0.002 . 1 . . . . . 83 LYS H . 27820 1 210 . 1 1 82 82 LYS CA C 13 57.356 0.006 . 1 . . . . . 83 LYS CA . 27820 1 211 . 1 1 82 82 LYS N N 15 127.993 0.006 . 1 . . . . . 83 LYS N . 27820 1 212 . 1 1 83 83 ILE H H 1 8.551 0.003 . 1 . . . . . 84 ILE H . 27820 1 213 . 1 1 83 83 ILE CA C 13 59.672 0.000 . 1 . . . . . 84 ILE CA . 27820 1 214 . 1 1 83 83 ILE N N 15 129.213 0.019 . 1 . . . . . 84 ILE N . 27820 1 215 . 1 1 84 84 PRO CA C 13 63.437 0.007 . 1 . . . . . 85 PRO CA . 27820 1 216 . 1 1 85 85 GLU H H 1 8.055 0.003 . 1 . . . . . 86 GLU H . 27820 1 217 . 1 1 85 85 GLU CA C 13 58.409 0.000 . 1 . . . . . 86 GLU CA . 27820 1 218 . 1 1 85 85 GLU N N 15 126.594 0.005 . 1 . . . . . 86 GLU N . 27820 1 stop_ save_