data_18748 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18748 _Entry.Title ; Backbone chemical shift assignments of the C-terminal SH3 domain of Grb2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-01 _Entry.Accession_date 2012-10-01 _Entry.Last_release_date 2012-11-02 _Entry.Original_release_date 2012-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Ragini Ghosh . . . 18748 2 John Ladbury . . . 18748 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University College London' . 18748 . . 'University of Texas' . 18748 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18748 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 158 18748 '15N chemical shifts' 50 18748 '1H chemical shifts' 50 18748 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-11-02 2012-10-01 original author . 18748 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5693 'Backbone chemical shift assignments of full-length protein complexed with ligand peptides' 18748 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18748 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.cell.2012.04.033 _Citation.PubMed_ID 22726438 _Citation.Full_citation . _Citation.Title 'Inhibition of Basal FGF Receptor Signaling by Dimeric Grb2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 149 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1514 _Citation.Page_last 1524 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Ragini Ghosh . . . 18748 1 2 John Ladbury . . . 18748 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18748 _Assembly.ID 1 _Assembly.Name 'Grb2 C-terminal SH3 domain' _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 8599 _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 'Grb2 C-terminal SH3 domain' 1 $Grb2_C-terminal_SH3_domain A . yes native no no . . . 18748 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Grb2_C-terminal_SH3_domain _Entity.Sf_category entity _Entity.Sf_framecode Grb2_C-terminal_SH3_domain _Entity.Entry_ID 18748 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Grb2_C-terminal_SH3_domain _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 ; MRGSHHHHHHGSQQPTYVQA LFDFDPQEDGELGFRRGDFI HVMDNSDPNWWKGACHGQTG MFPRNYVTPVNRNV ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'C-terminal SH3 domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8599 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no PDB 1GCQ . "Crystal Structure Of Vav And Grb2 Sh3 Domains" . . . . . 79.73 61 100.00 100.00 2.97e-36 . . . . 18748 1 2 no PDB 1GFC . "Solution Structure And Ligand-Binding Site Of The C- Terminal Sh3 Domain Of Grb2" . . . . . 77.03 59 100.00 100.00 9.15e-35 . . . . 18748 1 3 no PDB 1GFD . "Solution Structure And Ligand-Binding Site Of The C- Terminal Sh3 Domain Of Grb2" . . . . . 77.03 59 100.00 100.00 9.15e-35 . . . . 18748 1 4 no PDB 1IO6 . "Growth Factor Receptor-Bound Protein 2 (Grb2) C-Terminal Sh3 Domain Complexed With A Ligand Peptide (Nmr, Minimized Mean Struct" . . . . . 77.03 59 100.00 100.00 9.15e-35 . . . . 18748 1 5 no PDB 2VVK . "Grb2 Sh3c (1)" . . . . . 72.97 56 100.00 100.00 3.60e-32 . . . . 18748 1 6 no PDB 2VWF . "Grb2 Sh3c (2)" . . . . . 77.03 58 98.25 98.25 7.67e-34 . . . . 18748 1 7 no PDB 2W0Z . "Grb2 Sh3c (3)" . . . . . 77.03 58 98.25 98.25 7.67e-34 . . . . 18748 1 8 no EMBL CAA44664 . "ash protein [Homo sapiens]" . . . . . 83.78 160 100.00 100.00 1.87e-38 . . . . 18748 1 9 no GB ELK30972 . "Growth factor receptor-bound protein 2 [Myotis davidii]" . . . . . 83.78 273 100.00 100.00 1.33e-37 . . . . 18748 1 10 no GB ELW68317 . "Growth factor receptor-bound protein 2 [Tupaia chinensis]" . . . . . 83.78 210 100.00 100.00 1.06e-37 . . . . 18748 1 11 no GB ERE69131 . "growth factor receptor-bound protein 2 [Cricetulus griseus]" . . . . . 83.78 253 100.00 100.00 6.07e-38 . . . . 18748 1 12 no REF XP_006728173 . "PREDICTED: growth factor receptor-bound protein 2 [Leptonychotes weddellii]" . . . . . 83.78 284 100.00 100.00 4.35e-38 . . . . 18748 1 13 no REF XP_006940642 . "PREDICTED: growth factor receptor-bound protein 2 isoform X2 [Felis catus]" . . . . . 83.78 192 100.00 100.00 4.31e-38 . . . . 18748 1 14 no REF XP_008766679 . "PREDICTED: uncharacterized protein LOC103690155 [Rattus norvegicus]" . . . . . 83.78 243 100.00 100.00 7.43e-38 . . . . 18748 1 15 no REF XP_010340838 . "PREDICTED: growth factor receptor-bound protein 2 [Saimiri boliviensis boliviensis]" . . . . . 83.78 186 100.00 100.00 1.62e-38 . . . . 18748 1 16 no REF XP_010629093 . "PREDICTED: growth factor receptor-bound protein 2 isoform X2 [Fukomys damarensis]" . . . . . 83.78 217 100.00 100.00 5.35e-38 . . . . 18748 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Signalling 18748 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 . MET . 18748 1 2 . ARG . 18748 1 3 . GLY . 18748 1 4 . SER . 18748 1 5 . HIS . 18748 1 6 . HIS . 18748 1 7 . HIS . 18748 1 8 . HIS . 18748 1 9 . HIS . 18748 1 10 . HIS . 18748 1 11 . GLY . 18748 1 12 . SER . 18748 1 13 . GLN . 18748 1 14 . GLN . 18748 1 15 . PRO . 18748 1 16 . THR . 18748 1 17 . TYR . 18748 1 18 . VAL . 18748 1 19 . GLN . 18748 1 20 . ALA . 18748 1 21 . LEU . 18748 1 22 . PHE . 18748 1 23 . ASP . 18748 1 24 . PHE . 18748 1 25 . ASP . 18748 1 26 . PRO . 18748 1 27 . GLN . 18748 1 28 . GLU . 18748 1 29 . ASP . 18748 1 30 . GLY . 18748 1 31 . GLU . 18748 1 32 . LEU . 18748 1 33 . GLY . 18748 1 34 . PHE . 18748 1 35 . ARG . 18748 1 36 . ARG . 18748 1 37 . GLY . 18748 1 38 . ASP . 18748 1 39 . PHE . 18748 1 40 . ILE . 18748 1 41 . HIS . 18748 1 42 . VAL . 18748 1 43 . MET . 18748 1 44 . ASP . 18748 1 45 . ASN . 18748 1 46 . SER . 18748 1 47 . ASP . 18748 1 48 . PRO . 18748 1 49 . ASN . 18748 1 50 . TRP . 18748 1 51 . TRP . 18748 1 52 . LYS . 18748 1 53 . GLY . 18748 1 54 . ALA . 18748 1 55 . CYS . 18748 1 56 . HIS . 18748 1 57 . GLY . 18748 1 58 . GLN . 18748 1 59 . THR . 18748 1 60 . GLY . 18748 1 61 . MET . 18748 1 62 . PHE . 18748 1 63 . PRO . 18748 1 64 . ARG . 18748 1 65 . ASN . 18748 1 66 . TYR . 18748 1 67 . VAL . 18748 1 68 . THR . 18748 1 69 . PRO . 18748 1 70 . VAL . 18748 1 71 . ASN . 18748 1 72 . ARG . 18748 1 73 . ASN . 18748 1 74 . VAL . 18748 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 . MET 1 1 18748 1 . ARG 2 2 18748 1 . GLY 3 3 18748 1 . SER 4 4 18748 1 . HIS 5 5 18748 1 . HIS 6 6 18748 1 . HIS 7 7 18748 1 . HIS 8 8 18748 1 . HIS 9 9 18748 1 . HIS 10 10 18748 1 . GLY 11 11 18748 1 . SER 12 12 18748 1 . GLN 13 13 18748 1 . GLN 14 14 18748 1 . PRO 15 15 18748 1 . THR 16 16 18748 1 . TYR 17 17 18748 1 . VAL 18 18 18748 1 . GLN 19 19 18748 1 . ALA 20 20 18748 1 . LEU 21 21 18748 1 . PHE 22 22 18748 1 . ASP 23 23 18748 1 . PHE 24 24 18748 1 . ASP 25 25 18748 1 . PRO 26 26 18748 1 . GLN 27 27 18748 1 . GLU 28 28 18748 1 . ASP 29 29 18748 1 . GLY 30 30 18748 1 . GLU 31 31 18748 1 . LEU 32 32 18748 1 . GLY 33 33 18748 1 . PHE 34 34 18748 1 . ARG 35 35 18748 1 . ARG 36 36 18748 1 . GLY 37 37 18748 1 . ASP 38 38 18748 1 . PHE 39 39 18748 1 . ILE 40 40 18748 1 . HIS 41 41 18748 1 . VAL 42 42 18748 1 . MET 43 43 18748 1 . ASP 44 44 18748 1 . ASN 45 45 18748 1 . SER 46 46 18748 1 . ASP 47 47 18748 1 . PRO 48 48 18748 1 . ASN 49 49 18748 1 . TRP 50 50 18748 1 . TRP 51 51 18748 1 . LYS 52 52 18748 1 . GLY 53 53 18748 1 . ALA 54 54 18748 1 . CYS 55 55 18748 1 . HIS 56 56 18748 1 . GLY 57 57 18748 1 . GLN 58 58 18748 1 . THR 59 59 18748 1 . GLY 60 60 18748 1 . MET 61 61 18748 1 . PHE 62 62 18748 1 . PRO 63 63 18748 1 . ARG 64 64 18748 1 . ASN 65 65 18748 1 . TYR 66 66 18748 1 . VAL 67 67 18748 1 . THR 68 68 18748 1 . PRO 69 69 18748 1 . VAL 70 70 18748 1 . ASN 71 71 18748 1 . ARG 72 72 18748 1 . ASN 73 73 18748 1 . VAL 74 74 18748 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 18748 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Grb2_C-terminal_SH3_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18748 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 18748 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Grb2_C-terminal_SH3_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pQE30 . . . . . . 18748 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18748 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Grb2 C-terminal SH3 domain' '[U-100% 13C; U-100% 15N]' . . 1 $Grb2_C-terminal_SH3_domain . . 0.3 . . mM . . . . 18748 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18748 1 3 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 18748 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18748 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18748 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18748 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18748 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Grb2 C-terminal SH3 domain' '[U-100% 15N]' . . 1 $Grb2_C-terminal_SH3_domain . . 0.3 . . mM . . . . 18748 2 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18748 2 3 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 18748 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18748 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18748 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18748 2 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 18748 _Sample_condition_list.ID 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' 0.215 . M 18748 1 pH 7.5 . pH 18748 1 pressure 1 . atm 18748 1 temperature 298 . K 18748 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18748 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18748 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18748 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18748 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18748 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18748 2 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18748 _Software.ID 3 _Software.Name ANALYSIS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18748 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18748 3 'peak picking' 18748 3 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 18748 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18748 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18748 _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 . . . 18748 1 2 spectrometer_2 Bruker Avance . 500 . . . 18748 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 18748 _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 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18748 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18748 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18748 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18748 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18748 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 18748 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.25144953 . . . . . . . . . 18748 1 H 1 water protons . . . . ppm 4.773 internal direct 1.00000000 . . . . . . . . . 18748 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18748 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18748 _Assigned_chem_shift_list.ID 1 _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 $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' . . . 18748 1 2 '2D 1H-15N HSQC' . . . 18748 1 3 '3D HNCO' . . . 18748 1 4 '3D HNCACB' . . . 18748 1 5 '3D CBCA(CO)NH' . . . 18748 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.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 15 15 PRO C C 13 176.028 0.000 . 1 . . . . 15 Pro C . 18748 1 2 . 1 1 15 15 PRO CA C 13 63.020 0.017 . 1 . . . . 15 Pro CA . 18748 1 3 . 1 1 15 15 PRO CB C 13 32.059 0.019 . 1 . . . . 15 Pro CB . 18748 1 4 . 1 1 16 16 THR H H 1 8.557 0.005 . 1 . . . . 16 Thr H . 18748 1 5 . 1 1 16 16 THR C C 13 173.215 0.000 . 1 . . . . 16 Thr C . 18748 1 6 . 1 1 16 16 THR CA C 13 62.328 0.042 . 1 . . . . 16 Thr CA . 18748 1 7 . 1 1 16 16 THR CB C 13 70.135 0.022 . 1 . . . . 16 Thr CB . 18748 1 8 . 1 1 16 16 THR N N 15 116.656 0.025 . 1 . . . . 16 Thr N . 18748 1 9 . 1 1 17 17 TYR H H 1 8.742 0.003 . 1 . . . . 17 Tyr H . 18748 1 10 . 1 1 17 17 TYR C C 13 175.708 0.000 . 1 . . . . 17 Tyr C . 18748 1 11 . 1 1 17 17 TYR CA C 13 57.120 0.001 . 1 . . . . 17 Tyr CA . 18748 1 12 . 1 1 17 17 TYR CB C 13 42.159 0.009 . 1 . . . . 17 Tyr CB . 18748 1 13 . 1 1 17 17 TYR N N 15 123.522 0.037 . 1 . . . . 17 Tyr N . 18748 1 14 . 1 1 18 18 VAL H H 1 8.826 0.002 . 1 . . . . 18 Val H . 18748 1 15 . 1 1 18 18 VAL C C 13 173.177 0.000 . 1 . . . . 18 Val C . 18748 1 16 . 1 1 18 18 VAL CA C 13 58.510 0.034 . 1 . . . . 18 Val CA . 18748 1 17 . 1 1 18 18 VAL CB C 13 35.713 0.031 . 1 . . . . 18 Val CB . 18748 1 18 . 1 1 18 18 VAL N N 15 112.759 0.014 . 1 . . . . 18 Val N . 18748 1 19 . 1 1 19 19 GLN H H 1 9.143 0.001 . 1 . . . . 19 Gln H . 18748 1 20 . 1 1 19 19 GLN C C 13 175.403 0.000 . 1 . . . . 19 Gln C . 18748 1 21 . 1 1 19 19 GLN CA C 13 53.074 0.000 . 1 . . . . 19 Gln CA . 18748 1 22 . 1 1 19 19 GLN CB C 13 31.793 0.003 . 1 . . . . 19 Gln CB . 18748 1 23 . 1 1 19 19 GLN N N 15 120.901 0.029 . 1 . . . . 19 Gln N . 18748 1 24 . 1 1 20 20 ALA H H 1 8.686 0.002 . 1 . . . . 20 Ala H . 18748 1 25 . 1 1 20 20 ALA C C 13 179.154 0.000 . 1 . . . . 20 Ala C . 18748 1 26 . 1 1 20 20 ALA CA C 13 52.811 0.037 . 1 . . . . 20 Ala CA . 18748 1 27 . 1 1 20 20 ALA CB C 13 21.179 0.010 . 1 . . . . 20 Ala CB . 18748 1 28 . 1 1 20 20 ALA N N 15 127.228 0.024 . 1 . . . . 20 Ala N . 18748 1 29 . 1 1 21 21 LEU H H 1 9.510 0.002 . 1 . . . . 21 Leu H . 18748 1 30 . 1 1 21 21 LEU C C 13 175.164 0.000 . 1 . . . . 21 Leu C . 18748 1 31 . 1 1 21 21 LEU CA C 13 55.433 0.001 . 1 . . . . 21 Leu CA . 18748 1 32 . 1 1 21 21 LEU CB C 13 43.592 0.001 . 1 . . . . 21 Leu CB . 18748 1 33 . 1 1 21 21 LEU N N 15 126.276 0.024 . 1 . . . . 21 Leu N . 18748 1 34 . 1 1 22 22 PHE H H 1 7.139 0.002 . 1 . . . . 22 Phe H . 18748 1 35 . 1 1 22 22 PHE C C 13 173.614 0.000 . 1 . . . . 22 Phe C . 18748 1 36 . 1 1 22 22 PHE CA C 13 54.161 0.005 . 1 . . . . 22 Phe CA . 18748 1 37 . 1 1 22 22 PHE CB C 13 43.647 0.000 . 1 . . . . 22 Phe CB . 18748 1 38 . 1 1 22 22 PHE N N 15 113.056 0.027 . 1 . . . . 22 Phe N . 18748 1 39 . 1 1 23 23 ASP H H 1 8.448 0.003 . 1 . . . . 23 Asp H . 18748 1 40 . 1 1 23 23 ASP C C 13 175.517 0.000 . 1 . . . . 23 Asp C . 18748 1 41 . 1 1 23 23 ASP CA C 13 54.906 0.014 . 1 . . . . 23 Asp CA . 18748 1 42 . 1 1 23 23 ASP CB C 13 41.549 0.002 . 1 . . . . 23 Asp CB . 18748 1 43 . 1 1 23 23 ASP N N 15 118.118 0.015 . 1 . . . . 23 Asp N . 18748 1 44 . 1 1 24 24 PHE H H 1 8.451 0.002 . 1 . . . . 24 Phe H . 18748 1 45 . 1 1 24 24 PHE C C 13 172.830 0.000 . 1 . . . . 24 Phe C . 18748 1 46 . 1 1 24 24 PHE CA C 13 57.114 0.006 . 1 . . . . 24 Phe CA . 18748 1 47 . 1 1 24 24 PHE CB C 13 42.344 0.002 . 1 . . . . 24 Phe CB . 18748 1 48 . 1 1 24 24 PHE N N 15 122.206 0.020 . 1 . . . . 24 Phe N . 18748 1 49 . 1 1 25 25 ASP H H 1 7.837 0.002 . 1 . . . . 25 Asp H . 18748 1 50 . 1 1 25 25 ASP CA C 13 50.139 0.000 . 1 . . . . 25 Asp CA . 18748 1 51 . 1 1 25 25 ASP CB C 13 41.525 0.000 . 1 . . . . 25 Asp CB . 18748 1 52 . 1 1 25 25 ASP N N 15 128.331 0.024 . 1 . . . . 25 Asp N . 18748 1 53 . 1 1 26 26 PRO C C 13 176.951 0.000 . 1 . . . . 26 Pro C . 18748 1 54 . 1 1 26 26 PRO CA C 13 62.791 0.000 . 1 . . . . 26 Pro CA . 18748 1 55 . 1 1 26 26 PRO CB C 13 33.326 0.002 . 1 . . . . 26 Pro CB . 18748 1 56 . 1 1 27 27 GLN H H 1 9.196 0.005 . 1 . . . . 27 Gln H . 18748 1 57 . 1 1 27 27 GLN C C 13 175.573 0.000 . 1 . . . . 27 Gln C . 18748 1 58 . 1 1 27 27 GLN CA C 13 55.727 0.039 . 1 . . . . 27 Gln CA . 18748 1 59 . 1 1 27 27 GLN CB C 13 31.108 0.015 . 1 . . . . 27 Gln CB . 18748 1 60 . 1 1 27 27 GLN N N 15 120.786 0.030 . 1 . . . . 27 Gln N . 18748 1 61 . 1 1 28 28 GLU H H 1 7.591 0.002 . 1 . . . . 28 Glu H . 18748 1 62 . 1 1 28 28 GLU C C 13 176.302 0.000 . 1 . . . . 28 Glu C . 18748 1 63 . 1 1 28 28 GLU CA C 13 54.013 0.000 . 1 . . . . 28 Glu CA . 18748 1 64 . 1 1 28 28 GLU CB C 13 32.428 0.000 . 1 . . . . 28 Glu CB . 18748 1 65 . 1 1 28 28 GLU N N 15 117.638 0.016 . 1 . . . . 28 Glu N . 18748 1 66 . 1 1 29 29 ASP H H 1 8.716 0.003 . 1 . . . . 29 Asp H . 18748 1 67 . 1 1 29 29 ASP C C 13 177.205 0.000 . 1 . . . . 29 Asp C . 18748 1 68 . 1 1 29 29 ASP CA C 13 56.258 0.013 . 1 . . . . 29 Asp CA . 18748 1 69 . 1 1 29 29 ASP CB C 13 40.847 0.004 . 1 . . . . 29 Asp CB . 18748 1 70 . 1 1 29 29 ASP N N 15 121.984 0.020 . 1 . . . . 29 Asp N . 18748 1 71 . 1 1 30 30 GLY H H 1 8.758 0.003 . 1 . . . . 30 Gly H . 18748 1 72 . 1 1 30 30 GLY C C 13 175.216 0.000 . 1 . . . . 30 Gly C . 18748 1 73 . 1 1 30 30 GLY CA C 13 45.163 0.000 . 1 . . . . 30 Gly CA . 18748 1 74 . 1 1 30 30 GLY N N 15 110.681 0.019 . 1 . . . . 30 Gly N . 18748 1 75 . 1 1 31 31 GLU H H 1 7.573 0.001 . 1 . . . . 31 Glu H . 18748 1 76 . 1 1 31 31 GLU C C 13 175.457 0.000 . 1 . . . . 31 Glu C . 18748 1 77 . 1 1 31 31 GLU CA C 13 56.053 0.002 . 1 . . . . 31 Glu CA . 18748 1 78 . 1 1 31 31 GLU CB C 13 31.786 0.000 . 1 . . . . 31 Glu CB . 18748 1 79 . 1 1 31 31 GLU N N 15 120.475 0.019 . 1 . . . . 31 Glu N . 18748 1 80 . 1 1 32 32 LEU H H 1 9.205 0.002 . 1 . . . . 32 Leu H . 18748 1 81 . 1 1 32 32 LEU C C 13 173.146 0.000 . 1 . . . . 32 Leu C . 18748 1 82 . 1 1 32 32 LEU CA C 13 53.762 0.011 . 1 . . . . 32 Leu CA . 18748 1 83 . 1 1 32 32 LEU CB C 13 45.615 0.022 . 1 . . . . 32 Leu CB . 18748 1 84 . 1 1 32 32 LEU N N 15 127.048 0.023 . 1 . . . . 32 Leu N . 18748 1 85 . 1 1 33 33 GLY H H 1 8.099 0.001 . 1 . . . . 33 Gly H . 18748 1 86 . 1 1 33 33 GLY C C 13 173.537 0.000 . 1 . . . . 33 Gly C . 18748 1 87 . 1 1 33 33 GLY CA C 13 44.765 0.009 . 1 . . . . 33 Gly CA . 18748 1 88 . 1 1 33 33 GLY N N 15 108.383 0.019 . 1 . . . . 33 Gly N . 18748 1 89 . 1 1 34 34 PHE H H 1 7.978 0.002 . 1 . . . . 34 Phe H . 18748 1 90 . 1 1 34 34 PHE C C 13 174.678 0.000 . 1 . . . . 34 Phe C . 18748 1 91 . 1 1 34 34 PHE CA C 13 56.718 0.017 . 1 . . . . 34 Phe CA . 18748 1 92 . 1 1 34 34 PHE CB C 13 39.987 0.002 . 1 . . . . 34 Phe CB . 18748 1 93 . 1 1 34 34 PHE N N 15 113.494 0.032 . 1 . . . . 34 Phe N . 18748 1 94 . 1 1 35 35 ARG H H 1 9.642 0.005 . 1 . . . . 35 Arg H . 18748 1 95 . 1 1 35 35 ARG C C 13 175.728 0.000 . 1 . . . . 35 Arg C . 18748 1 96 . 1 1 35 35 ARG CA C 13 53.125 0.005 . 1 . . . . 35 Arg CA . 18748 1 97 . 1 1 35 35 ARG CB C 13 33.137 0.004 . 1 . . . . 35 Arg CB . 18748 1 98 . 1 1 35 35 ARG N N 15 120.760 0.015 . 1 . . . . 35 Arg N . 18748 1 99 . 1 1 36 36 ARG H H 1 9.211 0.001 . 1 . . . . 36 Arg H . 18748 1 100 . 1 1 36 36 ARG C C 13 176.528 0.000 . 1 . . . . 36 Arg C . 18748 1 101 . 1 1 36 36 ARG CA C 13 58.548 0.003 . 1 . . . . 36 Arg CA . 18748 1 102 . 1 1 36 36 ARG CB C 13 30.062 0.024 . 1 . . . . 36 Arg CB . 18748 1 103 . 1 1 36 36 ARG N N 15 120.801 0.030 . 1 . . . . 36 Arg N . 18748 1 104 . 1 1 37 37 GLY H H 1 8.652 0.003 . 1 . . . . 37 Gly H . 18748 1 105 . 1 1 37 37 GLY C C 13 174.460 0.000 . 1 . . . . 37 Gly C . 18748 1 106 . 1 1 37 37 GLY CA C 13 44.514 0.007 . 1 . . . . 37 Gly CA . 18748 1 107 . 1 1 37 37 GLY N N 15 115.096 0.017 . 1 . . . . 37 Gly N . 18748 1 108 . 1 1 38 38 ASP H H 1 8.371 0.002 . 1 . . . . 38 Asp H . 18748 1 109 . 1 1 38 38 ASP C C 13 175.240 0.000 . 1 . . . . 38 Asp C . 18748 1 110 . 1 1 38 38 ASP CA C 13 55.598 0.000 . 1 . . . . 38 Asp CA . 18748 1 111 . 1 1 38 38 ASP CB C 13 41.704 0.001 . 1 . . . . 38 Asp CB . 18748 1 112 . 1 1 38 38 ASP N N 15 122.490 0.021 . 1 . . . . 38 Asp N . 18748 1 113 . 1 1 39 39 PHE H H 1 8.496 0.001 . 1 . . . . 39 Phe H . 18748 1 114 . 1 1 39 39 PHE C C 13 175.624 0.000 . 1 . . . . 39 Phe C . 18748 1 115 . 1 1 39 39 PHE CA C 13 57.322 0.003 . 1 . . . . 39 Phe CA . 18748 1 116 . 1 1 39 39 PHE CB C 13 40.405 0.010 . 1 . . . . 39 Phe CB . 18748 1 117 . 1 1 39 39 PHE N N 15 118.023 0.019 . 1 . . . . 39 Phe N . 18748 1 118 . 1 1 40 40 ILE H H 1 9.075 0.001 . 1 . . . . 40 Ile H . 18748 1 119 . 1 1 40 40 ILE C C 13 174.909 0.000 . 1 . . . . 40 Ile C . 18748 1 120 . 1 1 40 40 ILE CA C 13 60.702 0.045 . 1 . . . . 40 Ile CA . 18748 1 121 . 1 1 40 40 ILE CB C 13 41.417 0.049 . 1 . . . . 40 Ile CB . 18748 1 122 . 1 1 40 40 ILE N N 15 124.407 0.031 . 1 . . . . 40 Ile N . 18748 1 123 . 1 1 41 41 HIS H H 1 8.549 0.001 . 1 . . . . 41 His H . 18748 1 124 . 1 1 41 41 HIS C C 13 175.103 0.000 . 1 . . . . 41 His C . 18748 1 125 . 1 1 41 41 HIS CA C 13 54.258 0.003 . 1 . . . . 41 His CA . 18748 1 126 . 1 1 41 41 HIS CB C 13 32.278 0.011 . 1 . . . . 41 His CB . 18748 1 127 . 1 1 41 41 HIS N N 15 127.856 0.017 . 1 . . . . 41 His N . 18748 1 128 . 1 1 42 42 VAL H H 1 8.795 0.001 . 1 . . . . 42 Val H . 18748 1 129 . 1 1 42 42 VAL C C 13 174.418 0.000 . 1 . . . . 42 Val C . 18748 1 130 . 1 1 42 42 VAL CA C 13 64.745 0.001 . 1 . . . . 42 Val CA . 18748 1 131 . 1 1 42 42 VAL CB C 13 31.856 0.005 . 1 . . . . 42 Val CB . 18748 1 132 . 1 1 42 42 VAL N N 15 128.758 0.029 . 1 . . . . 42 Val N . 18748 1 133 . 1 1 43 43 MET H H 1 9.134 0.002 . 1 . . . . 43 Met H . 18748 1 134 . 1 1 43 43 MET C C 13 175.755 0.000 . 1 . . . . 43 Met C . 18748 1 135 . 1 1 43 43 MET CA C 13 56.247 0.001 . 1 . . . . 43 Met CA . 18748 1 136 . 1 1 43 43 MET CB C 13 35.434 0.001 . 1 . . . . 43 Met CB . 18748 1 137 . 1 1 43 43 MET N N 15 126.554 0.016 . 1 . . . . 43 Met N . 18748 1 138 . 1 1 44 44 ASP H H 1 7.549 0.002 . 1 . . . . 44 Asp H . 18748 1 139 . 1 1 44 44 ASP C C 13 174.710 0.000 . 1 . . . . 44 Asp C . 18748 1 140 . 1 1 44 44 ASP CA C 13 54.815 0.010 . 1 . . . . 44 Asp CA . 18748 1 141 . 1 1 44 44 ASP CB C 13 43.368 0.028 . 1 . . . . 44 Asp CB . 18748 1 142 . 1 1 44 44 ASP N N 15 116.644 0.023 . 1 . . . . 44 Asp N . 18748 1 143 . 1 1 45 45 ASN H H 1 8.128 0.003 . 1 . . . . 45 Asn H . 18748 1 144 . 1 1 45 45 ASN C C 13 174.834 0.000 . 1 . . . . 45 Asn C . 18748 1 145 . 1 1 45 45 ASN CA C 13 50.832 0.032 . 1 . . . . 45 Asn CA . 18748 1 146 . 1 1 45 45 ASN CB C 13 36.052 0.011 . 1 . . . . 45 Asn CB . 18748 1 147 . 1 1 45 45 ASN N N 15 126.266 0.018 . 1 . . . . 45 Asn N . 18748 1 148 . 1 1 46 46 SER H H 1 8.214 0.002 . 1 . . . . 46 Ser H . 18748 1 149 . 1 1 46 46 SER C C 13 175.163 0.000 . 1 . . . . 46 Ser C . 18748 1 150 . 1 1 46 46 SER CA C 13 61.523 0.017 . 1 . . . . 46 Ser CA . 18748 1 151 . 1 1 46 46 SER CB C 13 63.421 0.019 . 1 . . . . 46 Ser CB . 18748 1 152 . 1 1 46 46 SER N N 15 115.724 0.018 . 1 . . . . 46 Ser N . 18748 1 153 . 1 1 47 47 ASP H H 1 8.603 0.002 . 1 . . . . 47 Asp H . 18748 1 154 . 1 1 47 47 ASP CA C 13 51.943 0.000 . 1 . . . . 47 Asp CA . 18748 1 155 . 1 1 47 47 ASP CB C 13 44.075 0.000 . 1 . . . . 47 Asp CB . 18748 1 156 . 1 1 47 47 ASP N N 15 127.039 0.024 . 1 . . . . 47 Asp N . 18748 1 157 . 1 1 48 48 PRO C C 13 176.725 0.000 . 1 . . . . 48 Pro C . 18748 1 158 . 1 1 48 48 PRO CA C 13 64.267 0.012 . 1 . . . . 48 Pro CA . 18748 1 159 . 1 1 48 48 PRO CB C 13 32.463 0.000 . 1 . . . . 48 Pro CB . 18748 1 160 . 1 1 49 49 ASN H H 1 8.691 0.002 . 1 . . . . 49 Asn H . 18748 1 161 . 1 1 49 49 ASN C C 13 175.020 0.000 . 1 . . . . 49 Asn C . 18748 1 162 . 1 1 49 49 ASN CA C 13 54.501 0.021 . 1 . . . . 49 Asn CA . 18748 1 163 . 1 1 49 49 ASN CB C 13 42.191 0.002 . 1 . . . . 49 Asn CB . 18748 1 164 . 1 1 49 49 ASN N N 15 113.320 0.024 . 1 . . . . 49 Asn N . 18748 1 165 . 1 1 50 50 TRP H H 1 8.947 0.002 . 1 . . . . 50 Trp H . 18748 1 166 . 1 1 50 50 TRP C C 13 174.164 0.000 . 1 . . . . 50 Trp C . 18748 1 167 . 1 1 50 50 TRP CA C 13 56.596 0.020 . 1 . . . . 50 Trp CA . 18748 1 168 . 1 1 50 50 TRP CB C 13 30.948 0.014 . 1 . . . . 50 Trp CB . 18748 1 169 . 1 1 50 50 TRP N N 15 124.481 0.018 . 1 . . . . 50 Trp N . 18748 1 170 . 1 1 51 51 TRP H H 1 8.578 0.003 . 1 . . . . 51 Trp H . 18748 1 171 . 1 1 51 51 TRP C C 13 173.124 0.000 . 1 . . . . 51 Trp C . 18748 1 172 . 1 1 51 51 TRP CA C 13 53.273 0.006 . 1 . . . . 51 Trp CA . 18748 1 173 . 1 1 51 51 TRP CB C 13 33.274 0.014 . 1 . . . . 51 Trp CB . 18748 1 174 . 1 1 51 51 TRP N N 15 125.872 0.018 . 1 . . . . 51 Trp N . 18748 1 175 . 1 1 52 52 LYS H H 1 8.523 0.002 . 1 . . . . 52 Lys H . 18748 1 176 . 1 1 52 52 LYS C C 13 177.720 0.000 . 1 . . . . 52 Lys C . 18748 1 177 . 1 1 52 52 LYS CA C 13 54.779 0.025 . 1 . . . . 52 Lys CA . 18748 1 178 . 1 1 52 52 LYS CB C 13 36.368 0.003 . 1 . . . . 52 Lys CB . 18748 1 179 . 1 1 52 52 LYS N N 15 119.178 0.015 . 1 . . . . 52 Lys N . 18748 1 180 . 1 1 53 53 GLY H H 1 9.703 0.003 . 1 . . . . 53 Gly H . 18748 1 181 . 1 1 53 53 GLY C C 13 169.408 0.000 . 1 . . . . 53 Gly C . 18748 1 182 . 1 1 53 53 GLY CA C 13 46.659 0.021 . 1 . . . . 53 Gly CA . 18748 1 183 . 1 1 53 53 GLY N N 15 115.037 0.015 . 1 . . . . 53 Gly N . 18748 1 184 . 1 1 54 54 ALA H H 1 8.882 0.002 . 1 . . . . 54 Ala H . 18748 1 185 . 1 1 54 54 ALA C C 13 177.280 0.000 . 1 . . . . 54 Ala C . 18748 1 186 . 1 1 54 54 ALA CA C 13 50.758 0.011 . 1 . . . . 54 Ala CA . 18748 1 187 . 1 1 54 54 ALA CB C 13 23.494 0.016 . 1 . . . . 54 Ala CB . 18748 1 188 . 1 1 54 54 ALA N N 15 120.706 0.047 . 1 . . . . 54 Ala N . 18748 1 189 . 1 1 55 55 CYS H H 1 8.753 0.002 . 1 . . . . 55 Cys H . 18748 1 190 . 1 1 55 55 CYS CA C 13 59.780 0.000 . 1 . . . . 55 Cys CA . 18748 1 191 . 1 1 55 55 CYS CB C 13 29.396 0.000 . 1 . . . . 55 Cys CB . 18748 1 192 . 1 1 55 55 CYS N N 15 120.776 0.034 . 1 . . . . 55 Cys N . 18748 1 193 . 1 1 57 57 GLY C C 13 173.924 0.000 . 1 . . . . 57 Gly C . 18748 1 194 . 1 1 57 57 GLY CA C 13 45.811 0.011 . 1 . . . . 57 Gly CA . 18748 1 195 . 1 1 58 58 GLN H H 1 7.982 0.003 . 1 . . . . 58 Gln H . 18748 1 196 . 1 1 58 58 GLN C C 13 174.751 0.000 . 1 . . . . 58 Gln C . 18748 1 197 . 1 1 58 58 GLN CA C 13 53.921 0.000 . 1 . . . . 58 Gln CA . 18748 1 198 . 1 1 58 58 GLN CB C 13 32.035 0.003 . 1 . . . . 58 Gln CB . 18748 1 199 . 1 1 58 58 GLN N N 15 120.107 0.032 . 1 . . . . 58 Gln N . 18748 1 200 . 1 1 59 59 THR H H 1 8.490 0.003 . 1 . . . . 59 Thr H . 18748 1 201 . 1 1 59 59 THR C C 13 174.674 0.000 . 1 . . . . 59 Thr C . 18748 1 202 . 1 1 59 59 THR CA C 13 60.474 0.042 . 1 . . . . 59 Thr CA . 18748 1 203 . 1 1 59 59 THR CB C 13 72.182 0.005 . 1 . . . . 59 Thr CB . 18748 1 204 . 1 1 59 59 THR N N 15 112.904 0.031 . 1 . . . . 59 Thr N . 18748 1 205 . 1 1 60 60 GLY H H 1 9.046 0.003 . 1 . . . . 60 Gly H . 18748 1 206 . 1 1 60 60 GLY C C 13 171.301 0.000 . 1 . . . . 60 Gly C . 18748 1 207 . 1 1 60 60 GLY CA C 13 45.889 0.005 . 1 . . . . 60 Gly CA . 18748 1 208 . 1 1 60 60 GLY N N 15 108.987 0.017 . 1 . . . . 60 Gly N . 18748 1 209 . 1 1 61 61 MET H H 1 8.903 0.003 . 1 . . . . 61 Met H . 18748 1 210 . 1 1 61 61 MET C C 13 177.295 0.000 . 1 . . . . 61 Met C . 18748 1 211 . 1 1 61 61 MET CA C 13 53.228 0.000 . 1 . . . . 61 Met CA . 18748 1 212 . 1 1 61 61 MET CB C 13 33.198 0.000 . 1 . . . . 61 Met CB . 18748 1 213 . 1 1 61 61 MET N N 15 117.620 0.025 . 1 . . . . 61 Met N . 18748 1 214 . 1 1 62 62 PHE H H 1 9.455 0.002 . 1 . . . . 62 Phe H . 18748 1 215 . 1 1 62 62 PHE CA C 13 55.331 0.000 . 1 . . . . 62 Phe CA . 18748 1 216 . 1 1 62 62 PHE CB C 13 40.349 0.000 . 1 . . . . 62 Phe CB . 18748 1 217 . 1 1 62 62 PHE N N 15 117.967 0.027 . 1 . . . . 62 Phe N . 18748 1 218 . 1 1 63 63 PRO C C 13 178.061 0.000 . 1 . . . . 63 Pro C . 18748 1 219 . 1 1 63 63 PRO CA C 13 61.014 0.018 . 1 . . . . 63 Pro CA . 18748 1 220 . 1 1 63 63 PRO CB C 13 30.509 0.000 . 1 . . . . 63 Pro CB . 18748 1 221 . 1 1 64 64 ARG H H 1 7.582 0.001 . 1 . . . . 64 Arg H . 18748 1 222 . 1 1 64 64 ARG C C 13 176.985 0.000 . 1 . . . . 64 Arg C . 18748 1 223 . 1 1 64 64 ARG CA C 13 57.687 0.007 . 1 . . . . 64 Arg CA . 18748 1 224 . 1 1 64 64 ARG CB C 13 27.835 0.014 . 1 . . . . 64 Arg CB . 18748 1 225 . 1 1 64 64 ARG N N 15 125.736 0.017 . 1 . . . . 64 Arg N . 18748 1 226 . 1 1 65 65 ASN H H 1 8.390 0.002 . 1 . . . . 65 Asn H . 18748 1 227 . 1 1 65 65 ASN C C 13 175.331 0.000 . 1 . . . . 65 Asn C . 18748 1 228 . 1 1 65 65 ASN CA C 13 54.062 0.000 . 1 . . . . 65 Asn CA . 18748 1 229 . 1 1 65 65 ASN CB C 13 36.549 0.009 . 1 . . . . 65 Asn CB . 18748 1 230 . 1 1 65 65 ASN N N 15 114.110 0.023 . 1 . . . . 65 Asn N . 18748 1 231 . 1 1 66 66 TYR H H 1 7.848 0.003 . 1 . . . . 66 Tyr H . 18748 1 232 . 1 1 66 66 TYR C C 13 175.416 0.000 . 1 . . . . 66 Tyr C . 18748 1 233 . 1 1 66 66 TYR CA C 13 58.485 0.006 . 1 . . . . 66 Tyr CA . 18748 1 234 . 1 1 66 66 TYR CB C 13 38.644 0.009 . 1 . . . . 66 Tyr CB . 18748 1 235 . 1 1 66 66 TYR N N 15 119.070 0.022 . 1 . . . . 66 Tyr N . 18748 1 236 . 1 1 67 67 VAL H H 1 7.502 0.002 . 1 . . . . 67 Val H . 18748 1 237 . 1 1 67 67 VAL C C 13 173.483 0.000 . 1 . . . . 67 Val C . 18748 1 238 . 1 1 67 67 VAL CA C 13 58.764 0.023 . 1 . . . . 67 Val CA . 18748 1 239 . 1 1 67 67 VAL CB C 13 35.947 0.016 . 1 . . . . 67 Val CB . 18748 1 240 . 1 1 67 67 VAL N N 15 109.796 0.017 . 1 . . . . 67 Val N . 18748 1 241 . 1 1 68 68 THR H H 1 8.584 0.003 . 1 . . . . 68 Thr H . 18748 1 242 . 1 1 68 68 THR CA C 13 57.803 0.000 . 1 . . . . 68 Thr CA . 18748 1 243 . 1 1 68 68 THR CB C 13 72.498 0.000 . 1 . . . . 68 Thr CB . 18748 1 244 . 1 1 68 68 THR N N 15 114.101 0.037 . 1 . . . . 68 Thr N . 18748 1 245 . 1 1 69 69 PRO C C 13 176.268 0.000 . 1 . . . . 69 Pro C . 18748 1 246 . 1 1 69 69 PRO CA C 13 63.963 0.000 . 1 . . . . 69 Pro CA . 18748 1 247 . 1 1 69 69 PRO CB C 13 32.676 0.010 . 1 . . . . 69 Pro CB . 18748 1 248 . 1 1 70 70 VAL H H 1 8.017 0.002 . 1 . . . . 70 Val H . 18748 1 249 . 1 1 70 70 VAL CA C 13 61.475 0.000 . 1 . . . . 70 Val CA . 18748 1 250 . 1 1 70 70 VAL CB C 13 33.917 0.000 . 1 . . . . 70 Val CB . 18748 1 251 . 1 1 70 70 VAL N N 15 119.143 0.033 . 1 . . . . 70 Val N . 18748 1 252 . 1 1 73 73 ASN C C 13 173.975 0.000 . 1 . . . . 73 Asn C . 18748 1 253 . 1 1 73 73 ASN CA C 13 53.366 0.000 . 1 . . . . 73 Asn CA . 18748 1 254 . 1 1 73 73 ASN CB C 13 38.726 0.003 . 1 . . . . 73 Asn CB . 18748 1 255 . 1 1 74 74 VAL H H 1 7.539 0.002 . 1 . . . . 74 Val H . 18748 1 256 . 1 1 74 74 VAL CA C 13 63.524 0.000 . 1 . . . . 74 Val CA . 18748 1 257 . 1 1 74 74 VAL CB C 13 33.432 0.000 . 1 . . . . 74 Val CB . 18748 1 258 . 1 1 74 74 VAL N N 15 123.568 0.019 . 1 . . . . 74 Val N . 18748 1 stop_ save_