data_27362 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27362 _Entry.Title ; Backbone (HN, N) Resonance Assignment and 15N T1, T2 Relaxation Parameters for doubly phosphorylated Abl1 SH3 pY89/pY134 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-16 _Entry.Accession_date 2018-01-16 _Entry.Last_release_date 2018-01-16 _Entry.Original_release_date 2018-01-16 _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 Orsolya Toke . . . . 27362 2 Balazs Mero . . . . 27362 3 Laszlo Radnai . . . . 27362 4 Laszlo Buday . . . . 27362 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27362 heteronucl_T1_relaxation 1 27362 heteronucl_T2_relaxation 1 27362 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 49 27362 '1H chemical shifts' 49 27362 'T1 relaxation values' 49 27362 'T2 relaxation values' 49 27362 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 . . 2019-03-26 2018-01-16 update BMRB 'update entry citation' 27362 1 . . 2019-01-18 2018-01-16 original author 'original release' 27362 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27359 'Abl1 SH3 monomer' 27362 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27362 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30659095 _Citation.Full_citation . _Citation.Title ; Structural insights into the tyrosine phosphorylation-mediated inhibition of SH3 domain-ligand interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 294 _Citation.Journal_issue 12 _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 4608 _Citation.Page_last 4620 _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 Balazs Mero B. . . . 27362 1 2 Laszlo Radnai L. . . . 27362 1 3 Gergo Gogl G. . . . 27362 1 4 Orsolya Toke O. . . . 27362 1 5 Ibolya Leveles I. . . . 27362 1 6 Kitti Koprivanacz K. . . . 27362 1 7 Balint Szeder B. . . . 27362 1 8 Metta Dulk M. . . . 27362 1 9 Gyongyi Kudlik G. . . . 27362 1 10 Virag Vas V. . . . 27362 1 11 Anna Cserkaszky A. . . . 27362 1 12 Szabolcs Sipeki S. . . . 27362 1 13 Laszlo Nyitray L. . . . 27362 1 14 Beata Vertessy B. G. . . 27362 1 15 Laszlo Buday L. . . . 27362 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 3BP2 27362 1 Abl1 27362 1 Abl2 27362 1 'NMR spectroscopy' 27362 1 SH3 27362 1 'X-ray crystallography' 27362 1 'circular dichroism' 27362 1 'in vitro phosphorylation' 27362 1 'ligand binding' 27362 1 regulation 27362 1 'small angle X-ray scattering' 27362 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27362 _Assembly.ID 1 _Assembly.Name 'Abl1 SH3 pY89pY134 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'Src homology domain 3' 1 $Abl1_SH3_pY89pY134 A . yes native no no . . . 27362 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Abl1_SH3_pY89pY134 _Entity.Sf_category entity _Entity.Sf_framecode Abl1_SH3_pY89pY134 _Entity.Entry_ID 27362 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Abl1_SH3_pY89pY134 _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 ; MNLFVALXDFVASGDNTLSI TKGEKLRVLGYNHNGEWCEA QTKNGQGWVPSNXITPVN ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'regulation of signal transduction pathways' 27362 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 -1 MET . 27362 1 2 0 ASN . 27362 1 3 1 LEU . 27362 1 4 2 PHE . 27362 1 5 3 VAL . 27362 1 6 4 ALA . 27362 1 7 5 LEU . 27362 1 8 6 PTR . 27362 1 9 7 ASP . 27362 1 10 8 PHE . 27362 1 11 9 VAL . 27362 1 12 10 ALA . 27362 1 13 11 SER . 27362 1 14 12 GLY . 27362 1 15 13 ASP . 27362 1 16 14 ASN . 27362 1 17 15 THR . 27362 1 18 16 LEU . 27362 1 19 17 SER . 27362 1 20 18 ILE . 27362 1 21 19 THR . 27362 1 22 20 LYS . 27362 1 23 21 GLY . 27362 1 24 22 GLU . 27362 1 25 23 LYS . 27362 1 26 24 LEU . 27362 1 27 25 ARG . 27362 1 28 26 VAL . 27362 1 29 27 LEU . 27362 1 30 28 GLY . 27362 1 31 29 TYR . 27362 1 32 30 ASN . 27362 1 33 31 HIS . 27362 1 34 32 ASN . 27362 1 35 33 GLY . 27362 1 36 34 GLU . 27362 1 37 35 TRP . 27362 1 38 36 CYS . 27362 1 39 37 GLU . 27362 1 40 38 ALA . 27362 1 41 39 GLN . 27362 1 42 40 THR . 27362 1 43 41 LYS . 27362 1 44 42 ASN . 27362 1 45 43 GLY . 27362 1 46 44 GLN . 27362 1 47 45 GLY . 27362 1 48 46 TRP . 27362 1 49 47 VAL . 27362 1 50 48 PRO . 27362 1 51 49 SER . 27362 1 52 50 ASN . 27362 1 53 51 PTR . 27362 1 54 52 ILE . 27362 1 55 53 THR . 27362 1 56 54 PRO . 27362 1 57 55 VAL . 27362 1 58 56 ASN . 27362 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 27362 1 . ASN 2 2 27362 1 . LEU 3 3 27362 1 . PHE 4 4 27362 1 . VAL 5 5 27362 1 . ALA 6 6 27362 1 . LEU 7 7 27362 1 . PTR 8 8 27362 1 . ASP 9 9 27362 1 . PHE 10 10 27362 1 . VAL 11 11 27362 1 . ALA 12 12 27362 1 . SER 13 13 27362 1 . GLY 14 14 27362 1 . ASP 15 15 27362 1 . ASN 16 16 27362 1 . THR 17 17 27362 1 . LEU 18 18 27362 1 . SER 19 19 27362 1 . ILE 20 20 27362 1 . THR 21 21 27362 1 . LYS 22 22 27362 1 . GLY 23 23 27362 1 . GLU 24 24 27362 1 . LYS 25 25 27362 1 . LEU 26 26 27362 1 . ARG 27 27 27362 1 . VAL 28 28 27362 1 . LEU 29 29 27362 1 . GLY 30 30 27362 1 . TYR 31 31 27362 1 . ASN 32 32 27362 1 . HIS 33 33 27362 1 . ASN 34 34 27362 1 . GLY 35 35 27362 1 . GLU 36 36 27362 1 . TRP 37 37 27362 1 . CYS 38 38 27362 1 . GLU 39 39 27362 1 . ALA 40 40 27362 1 . GLN 41 41 27362 1 . THR 42 42 27362 1 . LYS 43 43 27362 1 . ASN 44 44 27362 1 . GLY 45 45 27362 1 . GLN 46 46 27362 1 . GLY 47 47 27362 1 . TRP 48 48 27362 1 . VAL 49 49 27362 1 . PRO 50 50 27362 1 . SER 51 51 27362 1 . ASN 52 52 27362 1 . PTR 53 53 27362 1 . ILE 54 54 27362 1 . THR 55 55 27362 1 . PRO 56 56 27362 1 . VAL 57 57 27362 1 . ASN 58 58 27362 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 27362 _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 $Abl1_SH3_pY89pY134 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27362 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 27362 _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 $Abl1_SH3_pY89pY134 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'modified pET' . . . 27362 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 27362 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 27362 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 27362 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 27362 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 27362 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 27362 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27362 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27362 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27362 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 27362 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 27362 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 27362 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 27362 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 27362 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 27362 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 27362 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 27362 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 27362 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 27362 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 27362 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 27362 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 27362 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 27362 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 27362 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 27362 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 27362 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 27362 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 27362 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 27362 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 27362 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 27362 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 27362 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 27362 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 27362 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 27362 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 27362 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 27362 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 27362 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 27362 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27362 PTR 2 . SING N H no N 2 . 27362 PTR 3 . SING N HN2 no N 3 . 27362 PTR 4 . SING CA C no N 4 . 27362 PTR 5 . SING CA CB no N 5 . 27362 PTR 6 . SING CA HA no N 6 . 27362 PTR 7 . DOUB C O no N 7 . 27362 PTR 8 . SING C OXT no N 8 . 27362 PTR 9 . SING OXT HXT no N 9 . 27362 PTR 10 . SING CB CG no N 10 . 27362 PTR 11 . SING CB HB2 no N 11 . 27362 PTR 12 . SING CB HB3 no N 12 . 27362 PTR 13 . DOUB CG CD1 yes N 13 . 27362 PTR 14 . SING CG CD2 yes N 14 . 27362 PTR 15 . SING CD1 CE1 yes N 15 . 27362 PTR 16 . SING CD1 HD1 no N 16 . 27362 PTR 17 . DOUB CD2 CE2 yes N 17 . 27362 PTR 18 . SING CD2 HD2 no N 18 . 27362 PTR 19 . DOUB CE1 CZ yes N 19 . 27362 PTR 20 . SING CE1 HE1 no N 20 . 27362 PTR 21 . SING CE2 CZ yes N 21 . 27362 PTR 22 . SING CE2 HE2 no N 22 . 27362 PTR 23 . SING CZ OH no N 23 . 27362 PTR 24 . SING OH P no N 24 . 27362 PTR 25 . DOUB P O1P no N 25 . 27362 PTR 26 . SING P O2P no N 26 . 27362 PTR 27 . SING P O3P no N 27 . 27362 PTR 28 . SING O2P HO2P no N 28 . 27362 PTR 29 . SING O3P HO3P no N 29 . 27362 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27362 _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 'Abl1 SH3 pY89pY134' [U-15N] . . 1 $Abl1_SH3_pY89pY134 . . 1.0 0.9 1.1 mM . . . . 27362 1 2 NaN3 'natural abundance' . . . . . . 3 . . mM . . . . 27362 1 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27362 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27362 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; PBS buffer pH 7.2, 3mM NaN3, 0,5 mM TCEP, 25 C ; 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' 70 . mM 27362 1 pH 7.2 . pH 27362 1 pressure 1 . atm 27362 1 temperature 298 . K 27362 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27362 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27362 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 27362 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 27362 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Accelrys . . 27362 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27362 2 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27362 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27362 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27362 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 27362 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27362 _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 Varian 'Varian NMR System' . 600 . . . 27362 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 27362 _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 . . . . . . . . . . . . . . . . 27362 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 1 7 '2D 1H-15N HSQC T1 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 1 8 '2D 1H-15N HSQC T2 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27362 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 27362 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 27362 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . 27362 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 27362 _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' . . . 27362 1 2 '2D 1H-1H TOCSY' . . . 27362 1 3 '2D 1H-1H NOESY' . . . 27362 1 4 '3D 1H-15N TOCSY' . . . 27362 1 5 '3D 1H-15N NOESY' . . . 27362 1 6 '2D 1H-13C HSQC' . . . 27362 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 3 3 LEU H H 1 8.04 0.03 . 1 . . . . . 1 LEU H . 27362 1 2 . 1 1 3 3 LEU N N 15 121.3 0.2 . 1 . . . . . 1 LEU N . 27362 1 3 . 1 1 4 4 PHE H H 1 9.31 0.03 . 1 . . . . . 2 PHE H . 27362 1 4 . 1 1 4 4 PHE N N 15 125.0 0.2 . 1 . . . . . 2 PHE N . 27362 1 5 . 1 1 5 5 VAL H H 1 9.47 0.03 . 1 . . . . . 3 VAL H . 27362 1 6 . 1 1 5 5 VAL N N 15 117.3 0.2 . 1 . . . . . 3 VAL N . 27362 1 7 . 1 1 6 6 ALA H H 1 8.39 0.03 . 1 . . . . . 4 ALA H . 27362 1 8 . 1 1 6 6 ALA N N 15 126.8 0.2 . 1 . . . . . 4 ALA N . 27362 1 9 . 1 1 7 7 LEU H H 1 9.59 0.03 . 1 . . . . . 5 LEU H . 27362 1 10 . 1 1 7 7 LEU N N 15 127.8 0.2 . 1 . . . . . 5 LEU N . 27362 1 11 . 1 1 8 8 PTR H H 1 7.21 0.03 . 1 . . . . . 6 TYR H . 27362 1 12 . 1 1 8 8 PTR N N 15 112.8 0.2 . 1 . . . . . 6 TYR N . 27362 1 13 . 1 1 9 9 ASP H H 1 8.29 0.03 . 1 . . . . . 7 ASP H . 27362 1 14 . 1 1 9 9 ASP N N 15 117.0 0.2 . 1 . . . . . 7 ASP N . 27362 1 15 . 1 1 10 10 PHE H H 1 8.77 0.03 . 1 . . . . . 8 PHE H . 27362 1 16 . 1 1 10 10 PHE N N 15 121.2 0.2 . 1 . . . . . 8 PHE N . 27362 1 17 . 1 1 11 11 VAL H H 1 8.01 0.03 . 1 . . . . . 9 VAL H . 27362 1 18 . 1 1 11 11 VAL N N 15 128.9 0.2 . 1 . . . . . 9 VAL N . 27362 1 19 . 1 1 12 12 ALA H H 1 8.27 0.03 . 1 . . . . . 10 ALA H . 27362 1 20 . 1 1 12 12 ALA N N 15 129.4 0.2 . 1 . . . . . 10 ALA N . 27362 1 21 . 1 1 13 13 SER H H 1 8.03 0.03 . 1 . . . . . 11 SER H . 27362 1 22 . 1 1 13 13 SER N N 15 115.3 0.2 . 1 . . . . . 11 SER N . 27362 1 23 . 1 1 16 16 ASN H H 1 8.60 0.03 . 1 . . . . . 14 ASN H . 27362 1 24 . 1 1 16 16 ASN N N 15 116.0 0.2 . 1 . . . . . 14 ASN N . 27362 1 25 . 1 1 17 17 THR H H 1 7.81 0.03 . 1 . . . . . 15 THR H . 27362 1 26 . 1 1 17 17 THR N N 15 108.9 0.2 . 1 . . . . . 15 THR N . 27362 1 27 . 1 1 18 18 LEU H H 1 8.29 0.03 . 1 . . . . . 16 LEU H . 27362 1 28 . 1 1 18 18 LEU N N 15 125.8 0.2 . 1 . . . . . 16 LEU N . 27362 1 29 . 1 1 19 19 SER H H 1 8.17 0.03 . 1 . . . . . 17 SER H . 27362 1 30 . 1 1 19 19 SER N N 15 120.7 0.2 . 1 . . . . . 17 SER N . 27362 1 31 . 1 1 20 20 ILE H H 1 9.04 0.03 . 1 . . . . . 18 ILE H . 27362 1 32 . 1 1 20 20 ILE N N 15 117.8 0.2 . 1 . . . . . 18 ILE N . 27362 1 33 . 1 1 21 21 THR H H 1 9.00 0.03 . 1 . . . . . 19 THR H . 27362 1 34 . 1 1 21 21 THR N N 15 119.0 0.2 . 1 . . . . . 19 THR N . 27362 1 35 . 1 1 22 22 LYS H H 1 8.96 0.03 . 1 . . . . . 20 LYS H . 27362 1 36 . 1 1 22 22 LYS N N 15 124.6 0.2 . 1 . . . . . 20 LYS N . 27362 1 37 . 1 1 23 23 GLY H H 1 8.97 0.03 . 1 . . . . . 21 GLY H . 27362 1 38 . 1 1 23 23 GLY N N 15 115.1 0.2 . 1 . . . . . 21 GLY N . 27362 1 39 . 1 1 25 25 LYS H H 1 8.35 0.03 . 1 . . . . . 23 LYS H . 27362 1 40 . 1 1 25 25 LYS N N 15 122.0 0.2 . 1 . . . . . 23 LYS N . 27362 1 41 . 1 1 26 26 LEU H H 1 9.17 0.03 . 1 . . . . . 24 LEU H . 27362 1 42 . 1 1 26 26 LEU N N 15 119.8 0.2 . 1 . . . . . 24 LEU N . 27362 1 43 . 1 1 27 27 ARG H H 1 8.30 0.03 . 1 . . . . . 25 ARG H . 27362 1 44 . 1 1 27 27 ARG N N 15 120.0 0.2 . 1 . . . . . 25 ARG N . 27362 1 45 . 1 1 28 28 VAL H H 1 8.58 0.03 . 1 . . . . . 26 VAL H . 27362 1 46 . 1 1 28 28 VAL N N 15 124.5 0.2 . 1 . . . . . 26 VAL N . 27362 1 47 . 1 1 29 29 LEU H H 1 9.26 0.03 . 1 . . . . . 27 LEU H . 27362 1 48 . 1 1 29 29 LEU N N 15 128.5 0.2 . 1 . . . . . 27 LEU N . 27362 1 49 . 1 1 30 30 GLY H H 1 6.96 0.03 . 1 . . . . . 28 GLY H . 27362 1 50 . 1 1 30 30 GLY N N 15 105.5 0.2 . 1 . . . . . 28 GLY N . 27362 1 51 . 1 1 31 31 TYR H H 1 8.75 0.03 . 1 . . . . . 29 TYR H . 27362 1 52 . 1 1 31 31 TYR N N 15 116.9 0.2 . 1 . . . . . 29 TYR N . 27362 1 53 . 1 1 32 32 ASN H H 1 8.92 0.03 . 1 . . . . . 30 ASN H . 27362 1 54 . 1 1 32 32 ASN N N 15 120.2 0.2 . 1 . . . . . 30 ASN N . 27362 1 55 . 1 1 34 34 ASN H H 1 6.56 0.03 . 1 . . . . . 32 ASN H . 27362 1 56 . 1 1 34 34 ASN N N 15 113.5 0.2 . 1 . . . . . 32 ASN N . 27362 1 57 . 1 1 35 35 GLY H H 1 7.65 0.03 . 1 . . . . . 33 GLY H . 27362 1 58 . 1 1 35 35 GLY N N 15 107.4 0.2 . 1 . . . . . 33 GLY N . 27362 1 59 . 1 1 36 36 GLU H H 1 8.41 0.03 . 1 . . . . . 34 GLU H . 27362 1 60 . 1 1 36 36 GLU N N 15 121.8 0.2 . 1 . . . . . 34 GLU N . 27362 1 61 . 1 1 37 37 TRP H H 1 8.30 0.03 . 1 . . . . . 35 TRP H . 27362 1 62 . 1 1 37 37 TRP N N 15 118.8 0.2 . 1 . . . . . 35 TRP N . 27362 1 63 . 1 1 38 38 CYS H H 1 8.53 0.03 . 1 . . . . . 36 CYS H . 27362 1 64 . 1 1 38 38 CYS N N 15 123.8 0.2 . 1 . . . . . 36 CYS N . 27362 1 65 . 1 1 39 39 GLU H H 1 8.08 0.03 . 1 . . . . . 37 GLU H . 27362 1 66 . 1 1 39 39 GLU N N 15 128.0 0.2 . 1 . . . . . 37 GLU N . 27362 1 67 . 1 1 40 40 ALA H H 1 9.00 0.03 . 1 . . . . . 38 ALA H . 27362 1 68 . 1 1 40 40 ALA N N 15 130.7 0.2 . 1 . . . . . 38 ALA N . 27362 1 69 . 1 1 41 41 GLN H H 1 8.79 0.03 . 1 . . . . . 39 GLN H . 27362 1 70 . 1 1 41 41 GLN N N 15 117.1 0.2 . 1 . . . . . 39 GLN N . 27362 1 71 . 1 1 42 42 THR H H 1 9.09 0.03 . 1 . . . . . 40 THR H . 27362 1 72 . 1 1 42 42 THR N N 15 117.8 0.2 . 1 . . . . . 40 THR N . 27362 1 73 . 1 1 44 44 ASN H H 1 8.25 0.03 . 1 . . . . . 42 ASN H . 27362 1 74 . 1 1 44 44 ASN N N 15 114.0 0.2 . 1 . . . . . 42 ASN N . 27362 1 75 . 1 1 45 45 GLY H H 1 7.50 0.03 . 1 . . . . . 43 GLY H . 27362 1 76 . 1 1 45 45 GLY N N 15 108.2 0.2 . 1 . . . . . 43 GLY N . 27362 1 77 . 1 1 46 46 GLN H H 1 8.28 0.03 . 1 . . . . . 44 GLN H . 27362 1 78 . 1 1 46 46 GLN N N 15 119.6 0.2 . 1 . . . . . 44 GLN N . 27362 1 79 . 1 1 47 47 GLY H H 1 8.71 0.03 . 1 . . . . . 45 GLY H . 27362 1 80 . 1 1 47 47 GLY N N 15 112.2 0.2 . 1 . . . . . 45 GLY N . 27362 1 81 . 1 1 48 48 TRP H H 1 8.88 0.03 . 1 . . . . . 46 TRP H . 27362 1 82 . 1 1 48 48 TRP N N 15 121.1 0.2 . 1 . . . . . 46 TRP N . 27362 1 83 . 1 1 49 49 VAL H H 1 9.71 0.03 . 1 . . . . . 47 VAL H . 27362 1 84 . 1 1 49 49 VAL N N 15 116.3 0.2 . 1 . . . . . 47 VAL N . 27362 1 85 . 1 1 51 51 SER H H 1 8.30 0.03 . 1 . . . . . 49 SER H . 27362 1 86 . 1 1 51 51 SER N N 15 120.6 0.2 . 1 . . . . . 49 SER N . 27362 1 87 . 1 1 52 52 ASN H H 1 8.43 0.03 . 1 . . . . . 50 ASN H . 27362 1 88 . 1 1 52 52 ASN N N 15 114.1 0.2 . 1 . . . . . 50 ASN N . 27362 1 89 . 1 1 53 53 PTR H H 1 7.78 0.03 . 1 . . . . . 51 TYR H . 27362 1 90 . 1 1 53 53 PTR N N 15 118.4 0.2 . 1 . . . . . 51 TYR N . 27362 1 91 . 1 1 54 54 ILE H H 1 7.45 0.03 . 1 . . . . . 52 ILE H . 27362 1 92 . 1 1 54 54 ILE N N 15 112.3 0.2 . 1 . . . . . 52 ILE N . 27362 1 93 . 1 1 55 55 THR H H 1 8.75 0.03 . 1 . . . . . 53 THR H . 27362 1 94 . 1 1 55 55 THR N N 15 116.0 0.2 . 1 . . . . . 53 THR N . 27362 1 95 . 1 1 57 57 VAL H H 1 8.02 0.03 . 1 . . . . . 55 VAL H . 27362 1 96 . 1 1 57 57 VAL N N 15 120.9 0.2 . 1 . . . . . 55 VAL N . 27362 1 97 . 1 1 58 58 ASN H H 1 7.90 0.03 . 1 . . . . . 56 ASN H . 27362 1 98 . 1 1 58 58 ASN N N 15 127.6 0.2 . 1 . . . . . 56 ASN N . 27362 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 27362 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 7 '2D 1H-15N HSQC T1 relaxation' . . . 27362 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 LEU N N 15 2.22 0.10 . . 1 LEU N 27362 1 2 . 1 1 4 4 PHE N N 15 2.43 0.08 . . 2 PHE N 27362 1 3 . 1 1 5 5 VAL N N 15 2.40 0.06 . . 3 VAL N 27362 1 4 . 1 1 6 6 ALA N N 15 2.52 0.09 . . 4 ALA N 27362 1 5 . 1 1 7 7 LEU N N 15 2.48 0.09 . . 5 LEU N 27362 1 6 . 1 1 8 8 PTR N N 15 2.15 0.06 . . 6 PTR N 27362 1 7 . 1 1 9 9 ASP N N 15 2.13 0.08 . . 7 ASP N 27362 1 8 . 1 1 10 10 PHE N N 15 2.23 0.04 . . 8 PHE N 27362 1 9 . 1 1 11 11 VAL N N 15 2.24 0.06 . . 9 VAL N 27362 1 10 . 1 1 12 12 ALA N N 15 2.36 0.11 . . 10 ALA N 27362 1 11 . 1 1 13 13 SER N N 15 1.77 0.23 . . 11 SER N 27362 1 12 . 1 1 16 16 ASN N N 15 2.10 0.10 . . 14 ASN N 27362 1 13 . 1 1 17 17 THR N N 15 2.58 0.17 . . 15 THR N 27362 1 14 . 1 1 18 18 LEU N N 15 2.32 0.11 . . 16 LEU N 27362 1 15 . 1 1 19 19 SER N N 15 2.21 0.12 . . 17 SER N 27362 1 16 . 1 1 20 20 ILE N N 15 2.31 0.10 . . 18 ILE N 27362 1 17 . 1 1 21 21 THR N N 15 2.46 0.07 . . 19 THR N 27362 1 18 . 1 1 22 22 LYS N N 15 2.31 0.10 . . 20 LYS N 27362 1 19 . 1 1 23 23 GLY N N 15 2.40 0.08 . . 21 GLY N 27362 1 20 . 1 1 25 25 LYS N N 15 2.30 0.09 . . 23 LYS N 27362 1 21 . 1 1 26 26 LEU N N 15 2.31 0.09 . . 24 LEU N 27362 1 22 . 1 1 27 27 ARG N N 15 2.24 0.09 . . 25 ARG N 27362 1 23 . 1 1 28 28 VAL N N 15 2.13 0.03 . . 26 VAL N 27362 1 24 . 1 1 29 29 LEU N N 15 2.38 0.08 . . 27 LEU N 27362 1 25 . 1 1 30 30 GLY N N 15 2.22 0.06 . . 28 GLY N 27362 1 26 . 1 1 31 31 TYR N N 15 2.17 0.07 . . 29 TYR N 27362 1 27 . 1 1 32 32 ASN N N 15 2.39 0.09 . . 30 ASN N 27362 1 28 . 1 1 34 34 ASN N N 15 2.42 0.24 . . 32 ASN N 27362 1 29 . 1 1 35 35 GLY N N 15 2.41 0.16 . . 33 GLY N 27362 1 30 . 1 1 36 36 GLU N N 15 2.42 0.12 . . 34 GLU N 27362 1 31 . 1 1 37 37 TRP N N 15 2.52 0.06 . . 35 TRP N 27362 1 32 . 1 1 38 38 CYS N N 15 2.42 0.03 . . 36 CYS N 27362 1 33 . 1 1 39 39 GLU N N 15 2.20 0.08 . . 37 GLU N 27362 1 34 . 1 1 40 40 ALA N N 15 2.36 0.08 . . 38 ALA N 27362 1 35 . 1 1 41 41 GLN N N 15 2.13 0.05 . . 39 GLN N 27362 1 36 . 1 1 42 42 THR N N 15 2.36 0.18 . . 40 THR N 27362 1 37 . 1 1 44 44 ASN N N 15 2.51 0.14 . . 42 ASN N 27362 1 38 . 1 1 45 45 GLY N N 15 2.02 0.12 . . 43 GLY N 27362 1 39 . 1 1 46 46 GLN N N 15 2.17 0.07 . . 44 GLN N 27362 1 40 . 1 1 47 47 GLY N N 15 2.43 0.07 . . 45 GLY N 27362 1 41 . 1 1 48 48 TRP N N 15 2.37 0.19 . . 46 TRP N 27362 1 42 . 1 1 49 49 VAL N N 15 2.43 0.07 . . 47 VAL N 27362 1 43 . 1 1 51 51 SER N N 15 2.57 0.07 . . 49 SER N 27362 1 44 . 1 1 52 52 ASN N N 15 2.61 0.09 . . 50 ASN N 27362 1 45 . 1 1 53 53 PTR N N 15 2.25 0.15 . . 51 PTR N 27362 1 46 . 1 1 54 54 ILE N N 15 2.27 0.15 . . 52 ILE N 27362 1 47 . 1 1 55 55 THR N N 15 2.50 0.10 . . 53 THR N 27362 1 48 . 1 1 57 57 VAL N N 15 2.25 0.08 . . 55 VAL N 27362 1 49 . 1 1 58 58 ASN N N 15 1.74 0.09 . . 56 ASN N 27362 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 27362 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 '2D 1H-15N HSQC T2 relaxation' . . . 27362 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 LEU N N 15 4.84 0.23 . . . . 1 LEU N 27362 1 2 . 1 1 4 4 PHE N N 15 5.62 0.38 . . . . 2 PHE N 27362 1 3 . 1 1 5 5 VAL N N 15 5.49 0.15 . . . . 3 VAL N 27362 1 4 . 1 1 6 6 ALA N N 15 5.52 0.31 . . . . 4 ALA N 27362 1 5 . 1 1 7 7 LEU N N 15 5.47 0.25 . . . . 5 LEU N 27362 1 6 . 1 1 8 8 PTR N N 15 5.11 0.10 . . . . 6 PTR N 27362 1 7 . 1 1 9 9 ASP N N 15 5.10 0.19 . . . . 7 ASP N 27362 1 8 . 1 1 10 10 PHE N N 15 5.41 0.27 . . . . 8 PHE N 27362 1 9 . 1 1 11 11 VAL N N 15 5.77 0.40 . . . . 9 VAL N 27362 1 10 . 1 1 12 12 ALA N N 15 5.30 0.23 . . . . 10 ALA N 27362 1 11 . 1 1 13 13 SER N N 15 4.63 0.22 . . . . 11 SER N 27362 1 12 . 1 1 16 16 ASN N N 15 5.63 0.45 . . . . 14 ASN N 27362 1 13 . 1 1 17 17 THR N N 15 5.83 0.32 . . . . 15 THR N 27362 1 14 . 1 1 18 18 LEU N N 15 5.27 0.16 . . . . 16 LEU N 27362 1 15 . 1 1 19 19 SER N N 15 5.25 0.20 . . . . 17 SER N 27362 1 16 . 1 1 20 20 ILE N N 15 6.11 0.35 . . . . 18 ILE N 27362 1 17 . 1 1 21 21 THR N N 15 5.65 0.24 . . . . 19 THR N 27362 1 18 . 1 1 22 22 LYS N N 15 5.39 0.16 . . . . 20 LYS N 27362 1 19 . 1 1 23 23 GLY N N 15 5.68 0.21 . . . . 21 GLY N 27362 1 20 . 1 1 25 25 LYS N N 15 5.09 0.21 . . . . 23 LYS N 27362 1 21 . 1 1 26 26 LEU N N 15 5.33 0.19 . . . . 24 LEU N 27362 1 22 . 1 1 27 27 ARG N N 15 5.43 0.29 . . . . 25 ARG N 27362 1 23 . 1 1 28 28 VAL N N 15 5.48 0.22 . . . . 26 VAL N 27362 1 24 . 1 1 29 29 LEU N N 15 5.69 0.40 . . . . 27 LEU N 27362 1 25 . 1 1 30 30 GLY N N 15 4.86 0.23 . . . . 28 GLY N 27362 1 26 . 1 1 31 31 TYR N N 15 5.32 0.23 . . . . 29 TYR N 27362 1 27 . 1 1 32 32 ASN N N 15 5.96 0.21 . . . . 30 ASN N 27362 1 28 . 1 1 34 34 ASN N N 15 9.88 1.04 . . . . 32 ASN N 27362 1 29 . 1 1 35 35 GLY N N 15 6.00 0.55 . . . . 33 GLY N 27362 1 30 . 1 1 36 36 GLU N N 15 5.50 0.31 . . . . 34 GLU N 27362 1 31 . 1 1 37 37 TRP N N 15 5.69 0.41 . . . . 35 TRP N 27362 1 32 . 1 1 38 38 CYS N N 15 6.16 0.20 . . . . 36 CYS N 27362 1 33 . 1 1 39 39 GLU N N 15 5.84 0.28 . . . . 37 GLU N 27362 1 34 . 1 1 40 40 ALA N N 15 5.65 0.30 . . . . 38 ALA N 27362 1 35 . 1 1 41 41 GLN N N 15 5.31 0.17 . . . . 39 GLN N 27362 1 36 . 1 1 42 42 THR N N 15 5.55 0.19 . . . . 40 THR N 27362 1 37 . 1 1 44 44 ASN N N 15 5.23 0.20 . . . . 42 ASN N 27362 1 38 . 1 1 45 45 GLY N N 15 4.98 0.32 . . . . 43 GLY N 27362 1 39 . 1 1 46 46 GLN N N 15 5.03 0.19 . . . . 44 GLN N 27362 1 40 . 1 1 47 47 GLY N N 15 5.71 0.30 . . . . 45 GLY N 27362 1 41 . 1 1 48 48 TRP N N 15 5.28 0.18 . . . . 46 TRP N 27362 1 42 . 1 1 49 49 VAL N N 15 5.81 0.21 . . . . 47 VAL N 27362 1 43 . 1 1 51 51 SER N N 15 5.73 0.13 . . . . 49 SER N 27362 1 44 . 1 1 52 52 ASN N N 15 5.67 0.34 . . . . 50 ASN N 27362 1 45 . 1 1 53 53 PTR N N 15 5.90 0.35 . . . . 51 PTR N 27362 1 46 . 1 1 54 54 ILE N N 15 8.87 1.15 . . . . 52 ILE N 27362 1 47 . 1 1 55 55 THR N N 15 5.89 0.31 . . . . 53 THR N 27362 1 48 . 1 1 57 57 VAL N N 15 4.85 0.19 . . . . 55 VAL N 27362 1 49 . 1 1 58 58 ASN N N 15 3.33 0.24 . . . . 56 ASN N 27362 1 stop_ save_