data_17544 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17544 _Entry.Title ; Structure of the second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 derived peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-22 _Entry.Accession_date 2011-03-22 _Entry.Last_release_date 2011-06-23 _Entry.Original_release_date 2011-06-23 _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 'Structure of the second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 (res 178-189) derived peptide.' _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 Maria Macias . J. . 17544 2 Eric Aragon . . . 17544 3 Nina Goerner . . . 17544 4 Alexia-Ileana Zaromytidou . . . 17544 5 Qiaoran Xi . . . 17544 6 Albert Escobedo . . . 17544 7 Joan Massague . . . 17544 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17544 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17544 Nedd4L . 17544 'signal transduction' . 17544 SMAD . 17544 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17544 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 17544 '15N chemical shifts' 33 17544 '1H chemical shifts' 313 17544 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 . . 2011-06-23 2011-03-22 original author . 17544 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17545 'first domain human PIN1 in complex with a human Smad3 derived peptide' 17544 PDB 2LB2 'BMRB Entry Tracking System' 17544 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17544 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21685363 _Citation.Full_citation . _Citation.Title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Genes Dev.' _Citation.Journal_name_full 'Genes & development' _Citation.Journal_volume 25 _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 1275 _Citation.Page_last 1288 _Citation.Year 2011 _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 Eric Aragon . . . 17544 1 2 Nina Goerner . . . 17544 1 3 Alexia-Ileana Zaromytidou . . . 17544 1 4 Qiaoran Xi . . . 17544 1 5 Albert Escobedo . . . 17544 1 6 Joan Massague . . . 17544 1 7 Maria Macias . J. . 17544 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17544 _Assembly.ID 1 _Assembly.Name 'second domain of human Nedd4L in complex with a doubly phosphorylated human Smad3 (res 178-189) derived peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Nedd4L 1 $Nedd4L A . yes native no no . . . 17544 1 2 Smad3 2 $Smad3 B . yes native no no . . . 17544 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nedd4L _Entity.Sf_category entity _Entity.Sf_framecode Nedd4L _Entity.Entry_ID 17544 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'second domain of human Nedd4L' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLPSGWEERKDAKGRTYYVN HNNRTTTWTRPIMQL ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4184.715 _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 BMRB 18501 . NEDD4LWW2 . . . . . 91.43 34 100.00 100.00 6.87e-14 . . . . 17544 1 2 no PDB 1WR4 . "Solution Structure Of The Second Ww Domain Of Nedd4-2" . . . . . 94.29 36 100.00 100.00 6.25e-15 . . . . 17544 1 3 no PDB 2LB2 . "Structure Of The Second Domain Of Human Nedd4l In Complex With A Phosphorylated Ptpy Motif Derived From Human Smad3" . . . . . 100.00 35 100.00 100.00 1.36e-16 . . . . 17544 1 4 no PDB 2LTY . "Nedd4l Ww2 Domain In Complex With A Smad7 Derived Peptide" . . . . . 91.43 34 100.00 100.00 6.87e-14 . . . . 17544 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 1 366 GLY . 17544 1 2 367 LEU . 17544 1 3 368 PRO . 17544 1 4 369 SER . 17544 1 5 370 GLY . 17544 1 6 371 TRP . 17544 1 7 372 GLU . 17544 1 8 373 GLU . 17544 1 9 374 ARG . 17544 1 10 375 LYS . 17544 1 11 376 ASP . 17544 1 12 377 ALA . 17544 1 13 378 LYS . 17544 1 14 379 GLY . 17544 1 15 380 ARG . 17544 1 16 381 THR . 17544 1 17 382 TYR . 17544 1 18 383 TYR . 17544 1 19 384 VAL . 17544 1 20 385 ASN . 17544 1 21 386 HIS . 17544 1 22 387 ASN . 17544 1 23 388 ASN . 17544 1 24 389 ARG . 17544 1 25 390 THR . 17544 1 26 391 THR . 17544 1 27 392 THR . 17544 1 28 393 TRP . 17544 1 29 394 THR . 17544 1 30 395 ARG . 17544 1 31 396 PRO . 17544 1 32 397 ILE . 17544 1 33 398 MET . 17544 1 34 399 GLN . 17544 1 35 400 LEU . 17544 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17544 1 . LEU 2 2 17544 1 . PRO 3 3 17544 1 . SER 4 4 17544 1 . GLY 5 5 17544 1 . TRP 6 6 17544 1 . GLU 7 7 17544 1 . GLU 8 8 17544 1 . ARG 9 9 17544 1 . LYS 10 10 17544 1 . ASP 11 11 17544 1 . ALA 12 12 17544 1 . LYS 13 13 17544 1 . GLY 14 14 17544 1 . ARG 15 15 17544 1 . THR 16 16 17544 1 . TYR 17 17 17544 1 . TYR 18 18 17544 1 . VAL 19 19 17544 1 . ASN 20 20 17544 1 . HIS 21 21 17544 1 . ASN 22 22 17544 1 . ASN 23 23 17544 1 . ARG 24 24 17544 1 . THR 25 25 17544 1 . THR 26 26 17544 1 . THR 27 27 17544 1 . TRP 28 28 17544 1 . THR 29 29 17544 1 . ARG 30 30 17544 1 . PRO 31 31 17544 1 . ILE 32 32 17544 1 . MET 33 33 17544 1 . GLN 34 34 17544 1 . LEU 35 35 17544 1 stop_ save_ save_Smad3 _Entity.Sf_category entity _Entity.Sf_framecode Smad3 _Entity.Entry_ID 17544 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'doubly phosphorylated human Smad3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code EXPPPGYLSEDG _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1341.284 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 178 GLU . 17544 2 2 179 TPO . 17544 2 3 180 PRO . 17544 2 4 181 PRO . 17544 2 5 182 PRO . 17544 2 6 183 GLY . 17544 2 7 184 TYR . 17544 2 8 185 LEU . 17544 2 9 186 SER . 17544 2 10 187 GLU . 17544 2 11 188 ASP . 17544 2 12 189 GLY . 17544 2 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 . GLU 1 1 17544 2 . TPO 2 2 17544 2 . PRO 3 3 17544 2 . PRO 4 4 17544 2 . PRO 5 5 17544 2 . GLY 6 6 17544 2 . TYR 7 7 17544 2 . LEU 8 8 17544 2 . SER 9 9 17544 2 . GLU 10 10 17544 2 . ASP 11 11 17544 2 . GLY 12 12 17544 2 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 17544 _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 $Nedd4L . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17544 1 2 2 $Smad3 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17544 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 17544 _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 $Nedd4L . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM11 . . . . . . 17544 1 2 2 $Smad3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17544 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 17544 _Chem_comp.ID TPO _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 15 10:52:54 2011 ; _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17544 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17544 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17544 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 17544 TPO InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H InChI InChI 1.02b 17544 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 17544 TPO USRGIUJOYOXOQJ-RUFMBQDXDB InChIKey InChI 1.02b 17544 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17544 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 17544 TPO 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 0 . . . . no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 17544 TPO CA . CA . . C . . S 0 . . . . no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 17544 TPO CB . CB . . C . . R 0 . . . . no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 17544 TPO CG2 . CG2 . . C . . N 0 . . . . no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 17544 TPO OG1 . OG1 . . O . . N 0 . . . . no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 17544 TPO P . P . . P . . N 0 . . . . no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 17544 TPO O1P . O1P . . O . . N 0 . . . . no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 17544 TPO O2P . O2P . . O . . N 0 . . . . no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 17544 TPO O3P . O3P . . O . . N 0 . . . . no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 17544 TPO C . C . . C . . N 0 . . . . no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 17544 TPO O . O . . O . . N 0 . . . . no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 17544 TPO OXT . OXT . . O . . N 0 . . . . no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 17544 TPO H . H . . H . . N 0 . . . . no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 17544 TPO H2 . H2 . . H . . N 0 . . . . no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 17544 TPO HA . HA . . H . . N 0 . . . . no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 17544 TPO HB . HB . . H . . N 0 . . . . no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 17544 TPO HG21 . HG21 . . H . . N 0 . . . . no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 17544 TPO HG22 . HG22 . . H . . N 0 . . . . no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 17544 TPO HG23 . HG23 . . H . . N 0 . . . . no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 17544 TPO HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 17544 TPO HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 17544 TPO HXT . HXT . . H . . N 0 . . . . no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 17544 TPO 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 . 17544 TPO 2 . SING N H no N 2 . 17544 TPO 3 . SING N H2 no N 3 . 17544 TPO 4 . SING CA CB no N 4 . 17544 TPO 5 . SING CA C no N 5 . 17544 TPO 6 . SING CA HA no N 6 . 17544 TPO 7 . SING CB CG2 no N 7 . 17544 TPO 8 . SING CB OG1 no N 8 . 17544 TPO 9 . SING CB HB no N 9 . 17544 TPO 10 . SING CG2 HG21 no N 10 . 17544 TPO 11 . SING CG2 HG22 no N 11 . 17544 TPO 12 . SING CG2 HG23 no N 12 . 17544 TPO 13 . SING OG1 P no N 13 . 17544 TPO 14 . DOUB P O1P no N 14 . 17544 TPO 15 . SING P O2P no N 15 . 17544 TPO 16 . SING P O3P no N 16 . 17544 TPO 17 . SING O2P HOP2 no N 17 . 17544 TPO 18 . SING O3P HOP3 no N 18 . 17544 TPO 19 . DOUB C O no N 19 . 17544 TPO 20 . SING C OXT no N 20 . 17544 TPO 21 . SING OXT HXT no N 21 . 17544 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17544 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled sample' _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 Nedd4L 'natural abundance' . . 1 $Nedd4L . . 1 . . mM . . . . 17544 1 2 SMAD3 'natural abundance' . . 2 $Smad3 . . 3 . . mM . . . . 17544 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17544 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17544 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17544 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17544 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17544 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17544 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled sample' _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 Nedd4L '[U-100% 15N]' . . 1 $Nedd4L . . 1 . . mM . . . . 17544 2 2 SMAD3 'natural abundance' . . 2 $Smad3 . . 3 . . mM . . . . 17544 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17544 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17544 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17544 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17544 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17544 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17544 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N,13C labeled sample' _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 Nedd4L '[U-100% 13C; U-100% 15N]' . . 1 $Nedd4L . . 1 . . mM . . . . 17544 3 2 SMAD3 'natural abundance' . . 2 $Smad3 . . 3 . . mM . . . . 17544 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17544 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17544 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17544 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17544 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17544 3 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 17544 _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' 0.420 . M 17544 1 pH 7 . pH 17544 1 pressure 1 . atm 17544 1 temperature 285 . K 17544 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17544 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17544 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17544 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17544 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17544 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17544 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17544 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17544 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17544 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17544 _Software.ID 4 _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' . . 17544 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17544 4 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 17544 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 17544 _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 DRX . 600 . . . 17544 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 17544 _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-1H NOESY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17544 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17544 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17544 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17544 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17544 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 17544 _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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17544 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17544 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17544 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 17544 _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-1H NOESY' . . . 17544 1 2 '2D 1H-1H TOCSY' . . . 17544 1 5 '2D 1H-15N HSQC' . . . 17544 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 1 1 GLY HA2 H 1 3.653 0.000 . 2 . . . A 366 GLY HA2 . 17544 1 2 . 1 1 1 1 GLY HA3 H 1 3.713 0.006 . 1 . . . A 366 GLY HA3 . 17544 1 3 . 1 1 1 1 GLY H H 1 8.336 0.000 . 1 . . . A 366 GLY HN . 17544 1 4 . 1 1 1 1 GLY CA C 13 42.241 0.000 . 1 . . . A 366 GLY CA . 17544 1 5 . 1 1 1 1 GLY N N 15 109.570 0.000 . 1 . . . A 366 GLY N . 17544 1 6 . 1 1 2 2 LEU HA H 1 4.367 0.002 . 1 . . . A 367 LEU HA . 17544 1 7 . 1 1 2 2 LEU HB2 H 1 1.535 0.000 . 2 . . . A 367 LEU HB2 . 17544 1 8 . 1 1 2 2 LEU HB3 H 1 1.092 0.004 . 2 . . . A 367 LEU HB3 . 17544 1 9 . 1 1 2 2 LEU HG H 1 0.849 0.002 . 1 . . . A 367 LEU HG . 17544 1 10 . 1 1 2 2 LEU HD11 H 1 0.502 0.000 . 1 . . . A 367 LEU HD12 . 17544 1 11 . 1 1 2 2 LEU HD12 H 1 0.502 0.000 . 1 . . . A 367 LEU HD12 . 17544 1 12 . 1 1 2 2 LEU HD13 H 1 0.502 0.000 . 1 . . . A 367 LEU HD12 . 17544 1 13 . 1 1 2 2 LEU HD21 H 1 -0.084 0.000 . 1 . . . A 367 LEU HD22 . 17544 1 14 . 1 1 2 2 LEU HD22 H 1 -0.084 0.000 . 1 . . . A 367 LEU HD22 . 17544 1 15 . 1 1 2 2 LEU HD23 H 1 -0.084 0.000 . 1 . . . A 367 LEU HD22 . 17544 1 16 . 1 1 2 2 LEU H H 1 7.931 0.000 . 1 . . . A 367 LEU HN . 17544 1 17 . 1 1 2 2 LEU CA C 13 49.563 0.004 . 1 . . . A 367 LEU CA . 17544 1 18 . 1 1 2 2 LEU CB C 13 39.604 0.001 . 1 . . . A 367 LEU CB . 17544 1 19 . 1 1 2 2 LEU N N 15 120.277 0.002 . 1 . . . A 367 LEU N . 17544 1 20 . 1 1 3 3 PRO HA H 1 4.331 0.002 . 1 . . . A 368 PRO HA . 17544 1 21 . 1 1 3 3 PRO HB2 H 1 2.151 0.002 . 2 . . . A 368 PRO HB2 . 17544 1 22 . 1 1 3 3 PRO HB3 H 1 1.755 0.003 . 1 . . . A 368 PRO HB3 . 17544 1 23 . 1 1 3 3 PRO HG2 H 1 1.382 0.000 . 1 . . . A 368 PRO HG2 . 17544 1 24 . 1 1 3 3 PRO HG3 H 1 1.105 0.000 . 1 . . . A 368 PRO HG3 . 17544 1 25 . 1 1 3 3 PRO HD2 H 1 3.118 0.004 . 2 . . . A 368 PRO HD2 . 17544 1 26 . 1 1 3 3 PRO HD3 H 1 2.368 0.001 . 2 . . . A 368 PRO HD3 . 17544 1 27 . 1 1 3 3 PRO CA C 13 59.143 0.002 . 1 . . . A 368 PRO CA . 17544 1 28 . 1 1 3 3 PRO CB C 13 28.638 0.003 . 1 . . . A 368 PRO CB . 17544 1 29 . 1 1 3 3 PRO CG C 13 24.665 0.000 . 1 . . . A 368 PRO CG . 17544 1 30 . 1 1 3 3 PRO CD C 13 47.546 0.006 . 1 . . . A 368 PRO CD . 17544 1 31 . 1 1 4 4 SER HA H 1 4.116 0.000 . 1 . . . A 369 SER HA . 17544 1 32 . 1 1 4 4 SER HB2 H 1 3.746 0.002 . 1 . . . A 369 SER HB2 . 17544 1 33 . 1 1 4 4 SER HB3 H 1 3.686 0.001 . 1 . . . A 369 SER HB3 . 17544 1 34 . 1 1 4 4 SER H H 1 8.413 0.003 . 1 . . . A 369 SER HN . 17544 1 35 . 1 1 4 4 SER CA C 13 57.522 0.005 . 1 . . . A 369 SER CA . 17544 1 36 . 1 1 4 4 SER CB C 13 60.593 0.003 . 1 . . . A 369 SER CB . 17544 1 37 . 1 1 4 4 SER N N 15 114.985 0.000 . 1 . . . A 369 SER N . 17544 1 38 . 1 1 5 5 GLY HA2 H 1 3.670 0.000 . 2 . . . A 370 GLY HA2 . 17544 1 39 . 1 1 5 5 GLY HA3 H 1 4.049 0.006 . 2 . . . A 370 GLY HA3 . 17544 1 40 . 1 1 5 5 GLY H H 1 9.172 0.007 . 1 . . . A 370 GLY HN . 17544 1 41 . 1 1 5 5 GLY CA C 13 43.259 0.004 . 1 . . . A 370 GLY CA . 17544 1 42 . 1 1 5 5 GLY N N 15 114.862 0.000 . 1 . . . A 370 GLY N . 17544 1 43 . 1 1 6 6 TRP HA H 1 5.846 0.000 . 1 . . . A 371 TRP HA . 17544 1 44 . 1 1 6 6 TRP HB2 H 1 3.111 0.000 . 1 . . . A 371 TRP HB2 . 17544 1 45 . 1 1 6 6 TRP HB3 H 1 2.823 0.000 . 1 . . . A 371 TRP HB3 . 17544 1 46 . 1 1 6 6 TRP HD1 H 1 6.802 0.000 . 1 . . . A 371 TRP HD1 . 17544 1 47 . 1 1 6 6 TRP HE1 H 1 10.344 0.000 . 1 . . . A 371 TRP HE1 . 17544 1 48 . 1 1 6 6 TRP HE3 H 1 7.124 0.000 . 1 . . . A 371 TRP HE3 . 17544 1 49 . 1 1 6 6 TRP HZ2 H 1 7.212 0.000 . 1 . . . A 371 TRP HZ2 . 17544 1 50 . 1 1 6 6 TRP HZ3 H 1 6.623 0.000 . 1 . . . A 371 TRP HZ3 . 17544 1 51 . 1 1 6 6 TRP HH2 H 1 6.945 0.001 . 1 . . . A 371 TRP HH2 . 17544 1 52 . 1 1 6 6 TRP H H 1 7.621 0.000 . 1 . . . A 371 TRP HN . 17544 1 53 . 1 1 6 6 TRP CA C 13 53.608 0.000 . 1 . . . A 371 TRP CA . 17544 1 54 . 1 1 6 6 TRP CB C 13 29.383 0.000 . 1 . . . A 371 TRP CB . 17544 1 55 . 1 1 6 6 TRP N N 15 117.569 0.000 . 1 . . . A 371 TRP N . 17544 1 56 . 1 1 7 7 GLU HA H 1 4.619 0.001 . 1 . . . A 372 GLU HA . 17544 1 57 . 1 1 7 7 GLU HB2 H 1 1.879 0.000 . 2 . . . A 372 GLU HB2 . 17544 1 58 . 1 1 7 7 GLU HB3 H 1 1.799 0.000 . 2 . . . A 372 GLU HB3 . 17544 1 59 . 1 1 7 7 GLU HG2 H 1 2.137 0.000 . 2 . . . A 372 GLU HG2 . 17544 1 60 . 1 1 7 7 GLU HG3 H 1 1.978 0.000 . 2 . . . A 372 GLU HG3 . 17544 1 61 . 1 1 7 7 GLU H H 1 9.247 0.000 . 1 . . . A 372 GLU HN . 17544 1 62 . 1 1 7 7 GLU CA C 13 52.118 0.000 . 1 . . . A 372 GLU CA . 17544 1 63 . 1 1 7 7 GLU CB C 13 32.551 0.000 . 1 . . . A 372 GLU CB . 17544 1 64 . 1 1 7 7 GLU CG C 13 33.994 0.000 . 1 . . . A 372 GLU CG . 17544 1 65 . 1 1 7 7 GLU N N 15 120.646 0.000 . 1 . . . A 372 GLU N . 17544 1 66 . 1 1 8 8 GLU HA H 1 4.524 0.000 . 1 . . . A 373 GLU HA . 17544 1 67 . 1 1 8 8 GLU HB2 H 1 1.817 0.000 . 1 . . . A 373 GLU HB2 . 17544 1 68 . 1 1 8 8 GLU HB3 H 1 1.705 0.000 . 1 . . . A 373 GLU HB3 . 17544 1 69 . 1 1 8 8 GLU HG3 H 1 1.779 0.000 . 1 . . . A 373 GLU HG3 . 17544 1 70 . 1 1 8 8 GLU H H 1 8.760 0.000 . 1 . . . A 373 GLU HN . 17544 1 71 . 1 1 8 8 GLU CA C 13 53.049 0.000 . 1 . . . A 373 GLU CA . 17544 1 72 . 1 1 8 8 GLU CB C 13 29.663 0.001 . 1 . . . A 373 GLU CB . 17544 1 73 . 1 1 8 8 GLU CG C 13 34.309 0.001 . 1 . . . A 373 GLU CG . 17544 1 74 . 1 1 8 8 GLU N N 15 125.322 0.000 . 1 . . . A 373 GLU N . 17544 1 75 . 1 1 9 9 ARG HA H 1 4.248 0.000 . 1 . . . A 374 ARG HA . 17544 1 76 . 1 1 9 9 ARG HB2 H 1 1.195 0.000 . 2 . . . A 374 ARG HB2 . 17544 1 77 . 1 1 9 9 ARG HB3 H 1 -0.105 0.001 . 2 . . . A 374 ARG HB3 . 17544 1 78 . 1 1 9 9 ARG HG2 H 1 1.225 0.000 . 2 . . . A 374 ARG HG2 . 17544 1 79 . 1 1 9 9 ARG HG3 H 1 0.795 0.000 . 1 . . . A 374 ARG HG3 . 17544 1 80 . 1 1 9 9 ARG HD2 H 1 2.791 0.001 . 2 . . . A 374 ARG HD2 . 17544 1 81 . 1 1 9 9 ARG HD3 H 1 2.538 0.000 . 2 . . . A 374 ARG HD3 . 17544 1 82 . 1 1 9 9 ARG HE H 1 6.837 0.000 . 1 . . . A 374 ARG HE . 17544 1 83 . 1 1 9 9 ARG H H 1 8.250 0.000 . 1 . . . A 374 ARG HN . 17544 1 84 . 1 1 9 9 ARG CA C 13 52.118 0.010 . 1 . . . A 374 ARG CA . 17544 1 85 . 1 1 9 9 ARG CB C 13 32.644 0.000 . 1 . . . A 374 ARG CB . 17544 1 86 . 1 1 9 9 ARG CG C 13 25.989 0.002 . 1 . . . A 374 ARG CG . 17544 1 87 . 1 1 9 9 ARG CD C 13 40.927 0.000 . 1 . . . A 374 ARG CD . 17544 1 88 . 1 1 9 9 ARG N N 15 125.076 0.000 . 1 . . . A 374 ARG N . 17544 1 89 . 1 1 10 10 LYS HA H 1 5.205 0.000 . 1 . . . A 375 LYS HA . 17544 1 90 . 1 1 10 10 LYS HB2 H 1 1.376 0.000 . 2 . . . A 375 LYS HB2 . 17544 1 91 . 1 1 10 10 LYS HB3 H 1 1.266 0.000 . 2 . . . A 375 LYS HB3 . 17544 1 92 . 1 1 10 10 LYS HG2 H 1 1.152 0.000 . 2 . . . A 375 LYS HG2 . 17544 1 93 . 1 1 10 10 LYS HG3 H 1 1.025 0.000 . 2 . . . A 375 LYS HG3 . 17544 1 94 . 1 1 10 10 LYS HD2 H 1 1.459 0.000 . 2 . . . A 375 LYS HD2 . 17544 1 95 . 1 1 10 10 LYS HD3 H 1 1.348 0.000 . 2 . . . A 375 LYS HD3 . 17544 1 96 . 1 1 10 10 LYS HE3 H 1 2.761 0.001 . 1 . . . A 375 LYS HE3 . 17544 1 97 . 1 1 10 10 LYS H H 1 7.933 0.000 . 1 . . . A 375 LYS HN . 17544 1 98 . 1 1 10 10 LYS CA C 13 51.652 0.006 . 1 . . . A 375 LYS CA . 17544 1 99 . 1 1 10 10 LYS CB C 13 33.949 0.000 . 1 . . . A 375 LYS CB . 17544 1 100 . 1 1 10 10 LYS CG C 13 22.648 0.000 . 1 . . . A 375 LYS CG . 17544 1 101 . 1 1 10 10 LYS CD C 13 27.123 0.000 . 1 . . . A 375 LYS CD . 17544 1 102 . 1 1 10 10 LYS CE C 13 39.730 0.005 . 1 . . . A 375 LYS CE . 17544 1 103 . 1 1 10 10 LYS N N 15 116.339 0.003 . 1 . . . A 375 LYS N . 17544 1 104 . 1 1 11 11 ASP HA H 1 4.604 0.057 . 1 . . . A 376 ASP HA . 17544 1 105 . 1 1 11 11 ASP HB2 H 1 3.258 0.000 . 2 . . . A 376 ASP HB2 . 17544 1 106 . 1 1 11 11 ASP HB3 H 1 2.385 0.001 . 2 . . . A 376 ASP HB3 . 17544 1 107 . 1 1 11 11 ASP H H 1 9.108 0.000 . 1 . . . A 376 ASP HN . 17544 1 108 . 1 1 11 11 ASP CA C 13 49.509 0.000 . 1 . . . A 376 ASP CA . 17544 1 109 . 1 1 11 11 ASP CB C 13 38.608 0.001 . 1 . . . A 376 ASP CB . 17544 1 110 . 1 1 11 11 ASP N N 15 123.722 0.000 . 1 . . . A 376 ASP N . 17544 1 111 . 1 1 12 12 ALA HA H 1 3.978 0.000 . 1 . . . A 377 ALA HA . 17544 1 112 . 1 1 12 12 ALA HB1 H 1 1.272 0.000 . 1 . . . A 377 ALA HB2 . 17544 1 113 . 1 1 12 12 ALA HB2 H 1 1.272 0.000 . 1 . . . A 377 ALA HB2 . 17544 1 114 . 1 1 12 12 ALA HB3 H 1 1.272 0.000 . 1 . . . A 377 ALA HB2 . 17544 1 115 . 1 1 12 12 ALA H H 1 8.424 0.000 . 1 . . . A 377 ALA HN . 17544 1 116 . 1 1 12 12 ALA CA C 13 52.304 0.001 . 1 . . . A 377 ALA CA . 17544 1 117 . 1 1 12 12 ALA CB C 13 15.967 0.000 . 1 . . . A 377 ALA CB . 17544 1 118 . 1 1 12 12 ALA N N 15 119.907 0.000 . 1 . . . A 377 ALA N . 17544 1 119 . 1 1 13 13 LYS HA H 1 4.194 0.002 . 1 . . . A 378 LYS HA . 17544 1 120 . 1 1 13 13 LYS HB2 H 1 1.247 0.000 . 2 . . . A 378 LYS HB2 . 17544 1 121 . 1 1 13 13 LYS HB3 H 1 1.139 0.000 . 1 . . . A 378 LYS HB3 . 17544 1 122 . 1 1 13 13 LYS HG2 H 1 1.880 0.000 . 2 . . . A 378 LYS HG2 . 17544 1 123 . 1 1 13 13 LYS HG3 H 1 1.646 0.000 . 2 . . . A 378 LYS HG3 . 17544 1 124 . 1 1 13 13 LYS HD2 H 1 1.433 0.000 . 1 . . . A 378 LYS HD2 . 17544 1 125 . 1 1 13 13 LYS HD3 H 1 1.359 0.306 . 1 . . . A 378 LYS HD3 . 17544 1 126 . 1 1 13 13 LYS HE3 H 1 2.703 0.000 . 1 . . . A 378 LYS HE3 . 17544 1 127 . 1 1 13 13 LYS H H 1 7.808 0.002 . 1 . . . A 378 LYS HN . 17544 1 128 . 1 1 13 13 LYS CA C 13 53.236 0.003 . 1 . . . A 378 LYS CA . 17544 1 129 . 1 1 13 13 LYS CB C 13 30.408 0.000 . 1 . . . A 378 LYS CB . 17544 1 130 . 1 1 13 13 LYS CG C 13 23.468 0.000 . 1 . . . A 378 LYS CG . 17544 1 131 . 1 1 13 13 LYS CD C 13 27.123 0.004 . 1 . . . A 378 LYS CD . 17544 1 132 . 1 1 13 13 LYS CE C 13 39.604 0.000 . 1 . . . A 378 LYS CE . 17544 1 133 . 1 1 13 13 LYS N N 15 116.831 0.002 . 1 . . . A 378 LYS N . 17544 1 134 . 1 1 14 14 GLY HA2 H 1 3.454 0.000 . 1 . . . A 379 GLY HA2 . 17544 1 135 . 1 1 14 14 GLY HA3 H 1 4.013 0.000 . 2 . . . A 379 GLY HA3 . 17544 1 136 . 1 1 14 14 GLY H H 1 8.055 0.000 . 1 . . . A 379 GLY HN . 17544 1 137 . 1 1 14 14 GLY CA C 13 43.080 0.000 . 1 . . . A 379 GLY CA . 17544 1 138 . 1 1 14 14 GLY N N 15 108.955 0.002 . 1 . . . A 379 GLY N . 17544 1 139 . 1 1 15 15 ARG HA H 1 4.247 0.002 . 1 . . . A 380 ARG HA . 17544 1 140 . 1 1 15 15 ARG HB2 H 1 1.972 0.000 . 1 . . . A 380 ARG HB2 . 17544 1 141 . 1 1 15 15 ARG HB3 H 1 1.585 0.000 . 1 . . . A 380 ARG HB3 . 17544 1 142 . 1 1 15 15 ARG HG2 H 1 1.386 0.000 . 2 . . . A 380 ARG HG2 . 17544 1 143 . 1 1 15 15 ARG HG3 H 1 1.357 0.000 . 2 . . . A 380 ARG HG3 . 17544 1 144 . 1 1 15 15 ARG HD2 H 1 3.028 0.000 . 2 . . . A 380 ARG HD2 . 17544 1 145 . 1 1 15 15 ARG HD3 H 1 2.902 0.000 . 2 . . . A 380 ARG HD3 . 17544 1 146 . 1 1 15 15 ARG HE H 1 8.032 0.000 . 1 . . . A 380 ARG HE . 17544 1 147 . 1 1 15 15 ARG HH21 H 1 6.586 0.003 . 2 . . . A 380 ARG HH21 . 17544 1 148 . 1 1 15 15 ARG HH22 H 1 7.155 0.003 . 2 . . . A 380 ARG HH22 . 17544 1 149 . 1 1 15 15 ARG H H 1 8.823 0.000 . 1 . . . A 380 ARG HN . 17544 1 150 . 1 1 15 15 ARG CA C 13 53.701 0.002 . 1 . . . A 380 ARG CA . 17544 1 151 . 1 1 15 15 ARG CB C 13 28.731 0.002 . 1 . . . A 380 ARG CB . 17544 1 152 . 1 1 15 15 ARG CG C 13 24.098 0.000 . 1 . . . A 380 ARG CG . 17544 1 153 . 1 1 15 15 ARG CD C 13 40.801 0.000 . 1 . . . A 380 ARG CD . 17544 1 154 . 1 1 15 15 ARG N N 15 123.476 0.000 . 1 . . . A 380 ARG N . 17544 1 155 . 1 1 16 16 THR HA H 1 4.643 0.000 . 1 . . . A 381 THR HA . 17544 1 156 . 1 1 16 16 THR HB H 1 3.799 0.000 . 1 . . . A 381 THR HB . 17544 1 157 . 1 1 16 16 THR HG21 H 1 0.771 0.000 . 1 . . . A 381 THR HG22 . 17544 1 158 . 1 1 16 16 THR HG22 H 1 0.771 0.000 . 1 . . . A 381 THR HG22 . 17544 1 159 . 1 1 16 16 THR HG23 H 1 0.771 0.000 . 1 . . . A 381 THR HG22 . 17544 1 160 . 1 1 16 16 THR H H 1 8.719 0.000 . 1 . . . A 381 THR HN . 17544 1 161 . 1 1 16 16 THR CA C 13 61.342 0.010 . 1 . . . A 381 THR CA . 17544 1 162 . 1 1 16 16 THR CB C 13 67.305 0.000 . 1 . . . A 381 THR CB . 17544 1 163 . 1 1 16 16 THR CG2 C 13 19.686 0.000 . 1 . . . A 381 THR CG2 . 17544 1 164 . 1 1 16 16 THR N N 15 122.861 0.003 . 1 . . . A 381 THR N . 17544 1 165 . 1 1 17 17 TYR HA H 1 4.609 0.000 . 1 . . . A 382 TYR HA . 17544 1 166 . 1 1 17 17 TYR HB2 H 1 2.799 0.000 . 1 . . . A 382 TYR HB2 . 17544 1 167 . 1 1 17 17 TYR HB3 H 1 2.170 0.003 . 1 . . . A 382 TYR HB3 . 17544 1 168 . 1 1 17 17 TYR HD2 H 1 6.586 0.000 . 1 . . . A 382 TYR HD2 . 17544 1 169 . 1 1 17 17 TYR HE2 H 1 6.005 0.003 . 1 . . . A 382 TYR HE2 . 17544 1 170 . 1 1 17 17 TYR H H 1 8.866 0.000 . 1 . . . A 382 TYR HN . 17544 1 171 . 1 1 17 17 TYR CA C 13 52.770 0.000 . 1 . . . A 382 TYR CA . 17544 1 172 . 1 1 17 17 TYR CB C 13 37.676 0.000 . 1 . . . A 382 TYR CB . 17544 1 173 . 1 1 17 17 TYR N N 15 124.215 0.000 . 1 . . . A 382 TYR N . 17544 1 174 . 1 1 18 18 TYR HA H 1 4.991 0.000 . 1 . . . A 383 TYR HA . 17544 1 175 . 1 1 18 18 TYR HB2 H 1 2.987 0.000 . 1 . . . A 383 TYR HB2 . 17544 1 176 . 1 1 18 18 TYR HB3 H 1 2.839 0.003 . 1 . . . A 383 TYR HB3 . 17544 1 177 . 1 1 18 18 TYR HD2 H 1 6.693 0.000 . 1 . . . A 383 TYR HD2 . 17544 1 178 . 1 1 18 18 TYR HE1 H 1 6.609 0.000 . 1 . . . A 383 TYR HE1 . 17544 1 179 . 1 1 18 18 TYR HE2 H 1 6.636 0.000 . 1 . . . A 383 TYR HE2 . 17544 1 180 . 1 1 18 18 TYR H H 1 8.842 0.000 . 1 . . . A 383 TYR HN . 17544 1 181 . 1 1 18 18 TYR CA C 13 54.540 0.000 . 1 . . . A 383 TYR CA . 17544 1 182 . 1 1 18 18 TYR CB C 13 38.608 0.004 . 1 . . . A 383 TYR CB . 17544 1 183 . 1 1 18 18 TYR N N 15 115.723 0.000 . 1 . . . A 383 TYR N . 17544 1 184 . 1 1 19 19 VAL HA H 1 4.022 0.004 . 1 . . . A 384 VAL HA . 17544 1 185 . 1 1 19 19 VAL HB H 1 1.558 0.000 . 1 . . . A 384 VAL HB . 17544 1 186 . 1 1 19 19 VAL HG11 H 1 0.382 0.000 . 1 . . . A 384 VAL HG12 . 17544 1 187 . 1 1 19 19 VAL HG12 H 1 0.382 0.000 . 1 . . . A 384 VAL HG12 . 17544 1 188 . 1 1 19 19 VAL HG13 H 1 0.382 0.000 . 1 . . . A 384 VAL HG12 . 17544 1 189 . 1 1 19 19 VAL HG21 H 1 0.143 0.000 . 1 . . . A 384 VAL HG22 . 17544 1 190 . 1 1 19 19 VAL HG22 H 1 0.143 0.000 . 1 . . . A 384 VAL HG22 . 17544 1 191 . 1 1 19 19 VAL HG23 H 1 0.143 0.000 . 1 . . . A 384 VAL HG22 . 17544 1 192 . 1 1 19 19 VAL H H 1 9.189 0.000 . 1 . . . A 384 VAL HN . 17544 1 193 . 1 1 19 19 VAL CA C 13 58.360 0.000 . 1 . . . A 384 VAL CA . 17544 1 194 . 1 1 19 19 VAL CB C 13 31.526 0.000 . 1 . . . A 384 VAL CB . 17544 1 195 . 1 1 19 19 VAL CG2 C 13 18.551 0.000 . 1 . . . A 384 VAL CG2 . 17544 1 196 . 1 1 19 19 VAL N N 15 122.492 0.000 . 1 . . . A 384 VAL N . 17544 1 197 . 1 1 20 20 ASN HA H 1 3.527 0.004 . 1 . . . A 385 ASN HA . 17544 1 198 . 1 1 20 20 ASN HB2 H 1 2.332 0.001 . 2 . . . A 385 ASN HB2 . 17544 1 199 . 1 1 20 20 ASN HB3 H 1 -0.236 0.000 . 2 . . . A 385 ASN HB3 . 17544 1 200 . 1 1 20 20 ASN HD21 H 1 6.630 0.001 . 2 . . . A 385 ASN HD21 . 17544 1 201 . 1 1 20 20 ASN HD22 H 1 6.700 0.000 . 2 . . . A 385 ASN HD22 . 17544 1 202 . 1 1 20 20 ASN H H 1 8.416 0.000 . 1 . . . A 385 ASN HN . 17544 1 203 . 1 1 20 20 ASN CA C 13 47.925 0.004 . 1 . . . A 385 ASN CA . 17544 1 204 . 1 1 20 20 ASN CB C 13 33.269 0.006 . 1 . . . A 385 ASN CB . 17544 1 205 . 1 1 20 20 ASN N N 15 123.722 0.002 . 1 . . . A 385 ASN N . 17544 1 206 . 1 1 21 21 HIS HA H 1 4.069 0.002 . 1 . . . A 386 HIS HA . 17544 1 207 . 1 1 21 21 HIS HB2 H 1 3.093 0.000 . 1 . . . A 386 HIS HB2 . 17544 1 208 . 1 1 21 21 HIS HB3 H 1 2.893 0.000 . 1 . . . A 386 HIS HB3 . 17544 1 209 . 1 1 21 21 HIS HD1 H 1 6.276 0.007 . 1 . . . A 386 HIS HD1 . 17544 1 210 . 1 1 21 21 HIS HD2 H 1 6.669 0.000 . 1 . . . A 386 HIS HD2 . 17544 1 211 . 1 1 21 21 HIS HE1 H 1 7.101 0.000 . 1 . . . A 386 HIS HE1 . 17544 1 212 . 1 1 21 21 HIS H H 1 8.697 0.005 . 1 . . . A 386 HIS HN . 17544 1 213 . 1 1 21 21 HIS CA C 13 56.213 0.001 . 1 . . . A 386 HIS CA . 17544 1 214 . 1 1 21 21 HIS CB C 13 27.520 0.000 . 1 . . . A 386 HIS CB . 17544 1 215 . 1 1 21 21 HIS N N 15 121.384 0.203 . 1 . . . A 386 HIS N . 17544 1 216 . 1 1 22 22 ASN HA H 1 4.112 0.000 . 1 . . . A 387 ASN HA . 17544 1 217 . 1 1 22 22 ASN HB2 H 1 2.681 0.000 . 2 . . . A 387 ASN HB2 . 17544 1 218 . 1 1 22 22 ASN HB3 H 1 2.382 0.000 . 2 . . . A 387 ASN HB3 . 17544 1 219 . 1 1 22 22 ASN HD21 H 1 7.613 0.001 . 1 . . . A 387 ASN HD21 . 17544 1 220 . 1 1 22 22 ASN HD22 H 1 7.210 0.000 . 1 . . . A 387 ASN HD22 . 17544 1 221 . 1 1 22 22 ASN H H 1 8.065 0.000 . 1 . . . A 387 ASN HN . 17544 1 222 . 1 1 22 22 ASN CA C 13 53.236 0.000 . 1 . . . A 387 ASN CA . 17544 1 223 . 1 1 22 22 ASN CB C 13 35.346 0.000 . 1 . . . A 387 ASN CB . 17544 1 224 . 1 1 22 22 ASN N N 15 114.862 0.000 . 1 . . . A 387 ASN N . 17544 1 225 . 1 1 23 23 ASN HA H 1 4.384 0.002 . 1 . . . A 388 ASN HA . 17544 1 226 . 1 1 23 23 ASN HB2 H 1 2.674 0.000 . 2 . . . A 388 ASN HB2 . 17544 1 227 . 1 1 23 23 ASN HB3 H 1 2.292 0.000 . 2 . . . A 388 ASN HB3 . 17544 1 228 . 1 1 23 23 ASN HD21 H 1 7.250 0.002 . 2 . . . A 388 ASN HD21 . 17544 1 229 . 1 1 23 23 ASN HD22 H 1 7.151 0.000 . 2 . . . A 388 ASN HD22 . 17544 1 230 . 1 1 23 23 ASN H H 1 6.175 0.002 . 1 . . . A 388 ASN HN . 17544 1 231 . 1 1 23 23 ASN CA C 13 48.484 0.000 . 1 . . . A 388 ASN CA . 17544 1 232 . 1 1 23 23 ASN CB C 13 35.719 0.000 . 1 . . . A 388 ASN CB . 17544 1 233 . 1 1 23 23 ASN N N 15 112.032 0.000 . 1 . . . A 388 ASN N . 17544 1 234 . 1 1 24 24 ARG HA H 1 2.687 0.000 . 1 . . . A 389 ARG HA . 17544 1 235 . 1 1 24 24 ARG HB2 H 1 1.501 0.006 . 1 . . . A 389 ARG HB2 . 17544 1 236 . 1 1 24 24 ARG HB3 H 1 0.491 0.000 . 2 . . . A 389 ARG HB3 . 17544 1 237 . 1 1 24 24 ARG HG2 H 1 0.925 0.000 . 2 . . . A 389 ARG HG2 . 17544 1 238 . 1 1 24 24 ARG HG3 H 1 0.646 0.004 . 2 . . . A 389 ARG HG3 . 17544 1 239 . 1 1 24 24 ARG HD2 H 1 2.829 0.001 . 2 . . . A 389 ARG HD2 . 17544 1 240 . 1 1 24 24 ARG HD3 H 1 2.748 0.000 . 2 . . . A 389 ARG HD3 . 17544 1 241 . 1 1 24 24 ARG HE H 1 6.974 0.004 . 1 . . . A 389 ARG HE . 17544 1 242 . 1 1 24 24 ARG HH22 H 1 6.655 0.000 . 2 . . . A 389 ARG HH22 . 17544 1 243 . 1 1 24 24 ARG HH11 H 1 7.336 0.002 . 1 . . . A 389 ARG HH1 . 17544 1 244 . 1 1 24 24 ARG HH12 H 1 7.336 0.002 . 1 . . . A 389 ARG HH1 . 17544 1 245 . 1 1 24 24 ARG H H 1 7.160 0.000 . 1 . . . A 389 ARG HN . 17544 1 246 . 1 1 24 24 ARG CA C 13 53.888 0.000 . 1 . . . A 389 ARG CA . 17544 1 247 . 1 1 24 24 ARG CG C 13 24.287 0.002 . 1 . . . A 389 ARG CG . 17544 1 248 . 1 1 24 24 ARG CD C 13 40.990 0.002 . 1 . . . A 389 ARG CD . 17544 1 249 . 1 1 24 24 ARG N N 15 114.616 0.000 . 1 . . . A 389 ARG N . 17544 1 250 . 1 1 25 25 THR HA H 1 4.571 0.002 . 1 . . . A 390 THR HA . 17544 1 251 . 1 1 25 25 THR HB H 1 3.945 0.002 . 1 . . . A 390 THR HB . 17544 1 252 . 1 1 25 25 THR HG1 H 1 5.647 0.000 . 1 . . . A 390 THR HG1 . 17544 1 253 . 1 1 25 25 THR HG21 H 1 0.744 0.003 . 1 . . . A 390 THR HG22 . 17544 1 254 . 1 1 25 25 THR HG22 H 1 0.744 0.003 . 1 . . . A 390 THR HG22 . 17544 1 255 . 1 1 25 25 THR HG23 H 1 0.744 0.003 . 1 . . . A 390 THR HG22 . 17544 1 256 . 1 1 25 25 THR H H 1 7.268 0.006 . 1 . . . A 390 THR HN . 17544 1 257 . 1 1 25 25 THR CA C 13 57.242 0.002 . 1 . . . A 390 THR CA . 17544 1 258 . 1 1 25 25 THR CB C 13 71.125 0.003 . 1 . . . A 390 THR CB . 17544 1 259 . 1 1 25 25 THR CG2 C 13 18.236 0.000 . 1 . . . A 390 THR CG2 . 17544 1 260 . 1 1 25 25 THR N N 15 107.725 0.000 . 1 . . . A 390 THR N . 17544 1 261 . 1 1 26 26 THR HA H 1 5.337 0.000 . 1 . . . A 391 THR HA . 17544 1 262 . 1 1 26 26 THR HB H 1 3.953 0.005 . 1 . . . A 391 THR HB . 17544 1 263 . 1 1 26 26 THR HG1 H 1 4.852 0.003 . 1 . . . A 391 THR HG1 . 17544 1 264 . 1 1 26 26 THR HG21 H 1 0.983 0.000 . 1 . . . A 391 THR HG22 . 17544 1 265 . 1 1 26 26 THR HG22 H 1 0.983 0.000 . 1 . . . A 391 THR HG22 . 17544 1 266 . 1 1 26 26 THR HG23 H 1 0.983 0.000 . 1 . . . A 391 THR HG22 . 17544 1 267 . 1 1 26 26 THR H H 1 7.926 0.004 . 1 . . . A 391 THR HN . 17544 1 268 . 1 1 26 26 THR CA C 13 56.590 0.001 . 1 . . . A 391 THR CA . 17544 1 269 . 1 1 26 26 THR CB C 13 70.100 0.003 . 1 . . . A 391 THR CB . 17544 1 270 . 1 1 26 26 THR CG2 C 13 20.442 0.002 . 1 . . . A 391 THR CG2 . 17544 1 271 . 1 1 26 26 THR N N 15 108.463 0.000 . 1 . . . A 391 THR N . 17544 1 272 . 1 1 27 27 THR HA H 1 4.583 0.004 . 1 . . . A 392 THR HA . 17544 1 273 . 1 1 27 27 THR HB H 1 4.275 0.000 . 1 . . . A 392 THR HB . 17544 1 274 . 1 1 27 27 THR HG21 H 1 1.379 0.000 . 1 . . . A 392 THR HG22 . 17544 1 275 . 1 1 27 27 THR HG22 H 1 1.379 0.000 . 1 . . . A 392 THR HG22 . 17544 1 276 . 1 1 27 27 THR HG23 H 1 1.379 0.000 . 1 . . . A 392 THR HG22 . 17544 1 277 . 1 1 27 27 THR H H 1 8.924 0.000 . 1 . . . A 392 THR HN . 17544 1 278 . 1 1 27 27 THR CA C 13 57.056 0.007 . 1 . . . A 392 THR CA . 17544 1 279 . 1 1 27 27 THR CB C 13 66.466 0.006 . 1 . . . A 392 THR CB . 17544 1 280 . 1 1 27 27 THR CG2 C 13 17.732 0.000 . 1 . . . A 392 THR CG2 . 17544 1 281 . 1 1 27 27 THR N N 15 113.262 0.001 . 1 . . . A 392 THR N . 17544 1 282 . 1 1 28 28 TRP HA H 1 5.100 0.000 . 1 . . . A 393 TRP HA . 17544 1 283 . 1 1 28 28 TRP HB2 H 1 3.493 0.000 . 2 . . . A 393 TRP HB2 . 17544 1 284 . 1 1 28 28 TRP HB3 H 1 3.021 0.000 . 2 . . . A 393 TRP HB3 . 17544 1 285 . 1 1 28 28 TRP HD1 H 1 7.100 0.000 . 1 . . . A 393 TRP HD1 . 17544 1 286 . 1 1 28 28 TRP HE1 H 1 10.176 0.000 . 1 . . . A 393 TRP HE1 . 17544 1 287 . 1 1 28 28 TRP HE3 H 1 8.038 0.000 . 1 . . . A 393 TRP HE3 . 17544 1 288 . 1 1 28 28 TRP HZ2 H 1 6.948 0.000 . 1 . . . A 393 TRP HZ2 . 17544 1 289 . 1 1 28 28 TRP HZ3 H 1 6.578 0.001 . 1 . . . A 393 TRP HZ3 . 17544 1 290 . 1 1 28 28 TRP HH2 H 1 7.147 0.000 . 1 . . . A 393 TRP HH2 . 17544 1 291 . 1 1 28 28 TRP H H 1 8.649 0.000 . 1 . . . A 393 TRP HN . 17544 1 292 . 1 1 28 28 TRP CA C 13 56.124 0.000 . 1 . . . A 393 TRP CA . 17544 1 293 . 1 1 28 28 TRP CB C 13 28.918 0.000 . 1 . . . A 393 TRP CB . 17544 1 294 . 1 1 28 28 TRP N N 15 125.568 0.000 . 1 . . . A 393 TRP N . 17544 1 295 . 1 1 29 29 THR HA H 1 4.005 0.000 . 1 . . . A 394 THR HA . 17544 1 296 . 1 1 29 29 THR HB H 1 3.786 0.000 . 1 . . . A 394 THR HB . 17544 1 297 . 1 1 29 29 THR HG21 H 1 0.921 0.000 . 1 . . . A 394 THR HG22 . 17544 1 298 . 1 1 29 29 THR HG22 H 1 0.921 0.000 . 1 . . . A 394 THR HG22 . 17544 1 299 . 1 1 29 29 THR HG23 H 1 0.921 0.000 . 1 . . . A 394 THR HG22 . 17544 1 300 . 1 1 29 29 THR H H 1 8.639 0.001 . 1 . . . A 394 THR HN . 17544 1 301 . 1 1 29 29 THR CA C 13 60.783 0.000 . 1 . . . A 394 THR CA . 17544 1 302 . 1 1 29 29 THR CB C 13 66.932 0.000 . 1 . . . A 394 THR CB . 17544 1 303 . 1 1 29 29 THR CG2 C 13 19.623 0.000 . 1 . . . A 394 THR CG2 . 17544 1 304 . 1 1 29 29 THR N N 15 117.815 0.000 . 1 . . . A 394 THR N . 17544 1 305 . 1 1 30 30 ARG HA H 1 2.342 0.000 . 1 . . . A 395 ARG HA . 17544 1 306 . 1 1 30 30 ARG HB2 H 1 1.134 0.000 . 1 . . . A 395 ARG HB2 . 17544 1 307 . 1 1 30 30 ARG HB3 H 1 1.056 0.000 . 1 . . . A 395 ARG HB3 . 17544 1 308 . 1 1 30 30 ARG HG2 H 1 0.569 0.001 . 1 . . . A 395 ARG HG2 . 17544 1 309 . 1 1 30 30 ARG HG3 H 1 0.504 0.000 . 1 . . . A 395 ARG HG3 . 17544 1 310 . 1 1 30 30 ARG HD2 H 1 2.799 0.000 . 2 . . . A 395 ARG HD2 . 17544 1 311 . 1 1 30 30 ARG HD3 H 1 2.698 0.000 . 2 . . . A 395 ARG HD3 . 17544 1 312 . 1 1 30 30 ARG HE H 1 7.040 0.010 . 1 . . . A 395 ARG HE . 17544 1 313 . 1 1 30 30 ARG HH21 H 1 6.324 0.000 . 2 . . . A 395 ARG HH21 . 17544 1 314 . 1 1 30 30 ARG HH22 H 1 6.694 0.000 . 2 . . . A 395 ARG HH22 . 17544 1 315 . 1 1 30 30 ARG HH11 H 1 6.636 0.000 . 1 . . . A 395 ARG HH1 . 17544 1 316 . 1 1 30 30 ARG HH12 H 1 6.636 0.000 . 1 . . . A 395 ARG HH1 . 17544 1 317 . 1 1 30 30 ARG H H 1 8.397 0.000 . 1 . . . A 395 ARG HN . 17544 1 318 . 1 1 30 30 ARG CA C 13 51.643 0.000 . 1 . . . A 395 ARG CA . 17544 1 319 . 1 1 30 30 ARG CB C 13 27.691 0.001 . 1 . . . A 395 ARG CB . 17544 1 320 . 1 1 30 30 ARG N N 15 131.352 0.000 . 1 . . . A 395 ARG N . 17544 1 321 . 1 1 31 31 PRO HA H 1 3.752 0.000 . 1 . . . A 396 PRO HA . 17544 1 322 . 1 1 31 31 PRO HB2 H 1 0.643 0.000 . 1 . . . A 396 PRO HB2 . 17544 1 323 . 1 1 31 31 PRO HB3 H 1 0.558 0.001 . 2 . . . A 396 PRO HB3 . 17544 1 324 . 1 1 31 31 PRO HG2 H 1 0.397 0.000 . 2 . . . A 396 PRO HG2 . 17544 1 325 . 1 1 31 31 PRO HG3 H 1 -0.425 0.003 . 2 . . . A 396 PRO HG3 . 17544 1 326 . 1 1 31 31 PRO HD2 H 1 2.295 0.000 . 2 . . . A 396 PRO HD2 . 17544 1 327 . 1 1 31 31 PRO HD3 H 1 2.162 0.006 . 2 . . . A 396 PRO HD3 . 17544 1 328 . 1 1 31 31 PRO CA C 13 59.385 0.002 . 1 . . . A 396 PRO CA . 17544 1 329 . 1 1 31 31 PRO CB C 13 28.545 0.000 . 1 . . . A 396 PRO CB . 17544 1 330 . 1 1 31 31 PRO CG C 13 23.657 0.000 . 1 . . . A 396 PRO CG . 17544 1 331 . 1 1 31 31 PRO CD C 13 47.293 0.001 . 1 . . . A 396 PRO CD . 17544 1 332 . 1 1 32 32 ILE HA H 1 3.757 0.000 . 1 . . . A 397 ILE HA . 17544 1 333 . 1 1 32 32 ILE HB H 1 1.461 0.000 . 1 . . . A 397 ILE HB . 17544 1 334 . 1 1 32 32 ILE HG12 H 1 1.111 0.000 . 2 . . . A 397 ILE HG12 . 17544 1 335 . 1 1 32 32 ILE HG13 H 1 0.802 0.005 . 2 . . . A 397 ILE HG13 . 17544 1 336 . 1 1 32 32 ILE HG21 H 1 0.574 0.000 . 1 . . . A 397 ILE HG22 . 17544 1 337 . 1 1 32 32 ILE HG22 H 1 0.574 0.000 . 1 . . . A 397 ILE HG22 . 17544 1 338 . 1 1 32 32 ILE HG23 H 1 0.574 0.000 . 1 . . . A 397 ILE HG22 . 17544 1 339 . 1 1 32 32 ILE HD11 H 1 0.530 0.001 . 1 . . . A 397 ILE HD12 . 17544 1 340 . 1 1 32 32 ILE HD12 H 1 0.530 0.001 . 1 . . . A 397 ILE HD12 . 17544 1 341 . 1 1 32 32 ILE HD13 H 1 0.530 0.001 . 1 . . . A 397 ILE HD12 . 17544 1 342 . 1 1 32 32 ILE H H 1 7.640 0.000 . 1 . . . A 397 ILE HN . 17544 1 343 . 1 1 32 32 ILE CA C 13 57.801 0.000 . 1 . . . A 397 ILE CA . 17544 1 344 . 1 1 32 32 ILE CB C 13 36.465 0.000 . 1 . . . A 397 ILE CB . 17544 1 345 . 1 1 32 32 ILE CG1 C 13 24.350 0.000 . 1 . . . A 397 ILE CG1 . 17544 1 346 . 1 1 32 32 ILE CG2 C 13 15.084 0.000 . 1 . . . A 397 ILE CG2 . 17544 1 347 . 1 1 32 32 ILE CD1 C 13 10.231 0.000 . 1 . . . A 397 ILE CD1 . 17544 1 348 . 1 1 32 32 ILE N N 15 119.538 0.000 . 1 . . . A 397 ILE N . 17544 1 349 . 1 1 33 33 MET HA H 1 4.101 0.001 . 1 . . . A 398 MET HA . 17544 1 350 . 1 1 33 33 MET HB2 H 1 1.813 0.001 . 2 . . . A 398 MET HB2 . 17544 1 351 . 1 1 33 33 MET HB3 H 1 1.726 0.000 . 2 . . . A 398 MET HB3 . 17544 1 352 . 1 1 33 33 MET HG2 H 1 2.233 0.001 . 2 . . . A 398 MET HG2 . 17544 1 353 . 1 1 33 33 MET HG3 H 1 1.395 0.000 . 2 . . . A 398 MET HG3 . 17544 1 354 . 1 1 33 33 MET H H 1 8.189 0.000 . 1 . . . A 398 MET HN . 17544 1 355 . 1 1 33 33 MET CA C 13 52.525 0.057 . 1 . . . A 398 MET CA . 17544 1 356 . 1 1 33 33 MET CB C 13 30.129 0.000 . 1 . . . A 398 MET CB . 17544 1 357 . 1 1 33 33 MET CG C 13 29.330 0.000 . 1 . . . A 398 MET CG . 17544 1 358 . 1 1 33 33 MET N N 15 124.830 0.000 . 1 . . . A 398 MET N . 17544 1 359 . 1 1 34 34 GLN HB2 H 1 1.730 0.003 . 2 . . . A 399 GLN HB2 . 17544 1 360 . 1 1 34 34 GLN HB3 H 1 1.672 0.002 . 2 . . . A 399 GLN HB3 . 17544 1 361 . 1 1 34 34 GLN HG2 H 1 2.026 0.000 . 2 . . . A 399 GLN HG2 . 17544 1 362 . 1 1 34 34 GLN HG3 H 1 1.979 0.000 . 2 . . . A 399 GLN HG3 . 17544 1 363 . 1 1 34 34 GLN H H 1 8.210 0.000 . 1 . . . A 399 GLN HN . 17544 1 364 . 1 1 34 34 GLN CA C 13 52.770 0.002 . 1 . . . A 399 GLN CA . 17544 1 365 . 1 1 34 34 GLN CB C 13 26.868 0.002 . 1 . . . A 399 GLN CB . 17544 1 366 . 1 1 34 34 GLN CG C 13 31.094 0.000 . 1 . . . A 399 GLN CG . 17544 1 367 . 1 1 34 34 GLN N N 15 123.353 0.000 . 1 . . . A 399 GLN N . 17544 1 368 . 1 1 35 35 LEU HA H 1 4.100 0.004 . 1 . . . A 400 LEU HA . 17544 1 369 . 1 1 35 35 LEU HB2 H 1 1.398 0.306 . 1 . . . A 400 LEU HB2 . 17544 1 370 . 1 1 35 35 LEU HB3 H 1 1.288 0.000 . 1 . . . A 400 LEU HB3 . 17544 1 371 . 1 1 35 35 LEU HG H 1 1.343 0.002 . 1 . . . A 400 LEU HG . 17544 1 372 . 1 1 35 35 LEU HD11 H 1 0.690 0.000 . 1 . . . A 400 LEU HD12 . 17544 1 373 . 1 1 35 35 LEU HD12 H 1 0.690 0.000 . 1 . . . A 400 LEU HD12 . 17544 1 374 . 1 1 35 35 LEU HD13 H 1 0.690 0.000 . 1 . . . A 400 LEU HD12 . 17544 1 375 . 1 1 35 35 LEU HD21 H 1 0.630 0.000 . 1 . . . A 400 LEU HD22 . 17544 1 376 . 1 1 35 35 LEU HD22 H 1 0.630 0.000 . 1 . . . A 400 LEU HD22 . 17544 1 377 . 1 1 35 35 LEU HD23 H 1 0.630 0.000 . 1 . . . A 400 LEU HD22 . 17544 1 378 . 1 1 35 35 LEU H H 1 8.226 0.000 . 1 . . . A 400 LEU HN . 17544 1 379 . 1 1 35 35 LEU CA C 13 52.336 0.000 . 1 . . . A 400 LEU CA . 17544 1 380 . 1 1 35 35 LEU CB C 13 39.819 0.000 . 1 . . . A 400 LEU CB . 17544 1 381 . 1 1 35 35 LEU CG C 13 24.476 0.000 . 1 . . . A 400 LEU CG . 17544 1 382 . 1 1 35 35 LEU CD1 C 13 22.396 0.000 . 2 . . . A 400 LEU CD1 . 17544 1 383 . 1 1 35 35 LEU CD2 C 13 21.072 0.000 . 1 . . . A 400 LEU CD2 . 17544 1 384 . 1 1 35 35 LEU N N 15 124.707 0.000 . 1 . . . A 400 LEU N . 17544 1 385 . 2 2 1 1 GLU HA H 1 3.967 0.005 . 1 . . . B 178 GLU HA . 17544 1 386 . 2 2 1 1 GLU HB2 H 1 1.961 0.118 . 2 . . . B 178 GLU HB2 . 17544 1 387 . 2 2 1 1 GLU HB3 H 1 1.741 0.000 . 2 . . . B 178 GLU HB3 . 17544 1 388 . 2 2 1 1 GLU HG2 H 1 2.058 0.000 . 2 . . . B 178 GLU HG2 . 17544 1 389 . 2 2 1 1 GLU HG3 H 1 1.759 0.000 . 2 . . . B 178 GLU HG3 . 17544 1 390 . 2 2 1 1 GLU H H 1 8.518 0.006 . 1 . . . B 178 GLU H1 . 17544 1 391 . 2 2 2 2 TPO H H 1 8.380 0.000 . 1 . . . B 179 TPO H . 17544 1 392 . 2 2 3 3 PRO HA H 1 4.574 0.006 . 1 . . . B 180 PRO HA . 17544 1 393 . 2 2 3 3 PRO HB2 H 1 2.171 0.000 . 2 . . . B 180 PRO HB2 . 17544 1 394 . 2 2 3 3 PRO HB3 H 1 1.374 0.000 . 2 . . . B 180 PRO HB3 . 17544 1 395 . 2 2 3 3 PRO HG2 H 1 1.798 0.000 . 2 . . . B 180 PRO HG2 . 17544 1 396 . 2 2 3 3 PRO HG3 H 1 1.756 0.000 . 2 . . . B 180 PRO HG3 . 17544 1 397 . 2 2 3 3 PRO HD2 H 1 3.820 0.000 . 2 . . . B 180 PRO HD2 . 17544 1 398 . 2 2 3 3 PRO HD3 H 1 3.530 0.000 . 2 . . . B 180 PRO HD3 . 17544 1 399 . 2 2 4 4 PRO HA H 1 3.963 0.004 . 1 . . . B 181 PRO HA . 17544 1 400 . 2 2 4 4 PRO HB2 H 1 1.110 0.010 . 2 . . . B 181 PRO HB2 . 17544 1 401 . 2 2 4 4 PRO HB3 H 1 0.559 0.004 . 2 . . . B 181 PRO HB3 . 17544 1 402 . 2 2 4 4 PRO HG2 H 1 1.442 0.000 . 2 . . . B 181 PRO HG2 . 17544 1 403 . 2 2 4 4 PRO HG3 H 1 1.360 0.000 . 2 . . . B 181 PRO HG3 . 17544 1 404 . 2 2 4 4 PRO HD2 H 1 3.034 0.000 . 2 . . . B 181 PRO HD2 . 17544 1 405 . 2 2 4 4 PRO HD3 H 1 2.352 0.002 . 2 . . . B 181 PRO HD3 . 17544 1 406 . 2 2 5 5 PRO HA H 1 4.585 0.005 . 1 . . . B 182 PRO HA . 17544 1 407 . 2 2 5 5 PRO HB2 H 1 1.094 0.003 . 2 . . . B 182 PRO HB2 . 17544 1 408 . 2 2 5 5 PRO HB3 H 1 0.738 0.000 . 2 . . . B 182 PRO HB3 . 17544 1 409 . 2 2 5 5 PRO HG2 H 1 0.529 0.011 . 2 . . . B 182 PRO HG2 . 17544 1 410 . 2 2 5 5 PRO HG3 H 1 -0.328 0.000 . 2 . . . B 182 PRO HG3 . 17544 1 411 . 2 2 5 5 PRO HD2 H 1 3.411 0.000 . 2 . . . B 182 PRO HD2 . 17544 1 412 . 2 2 6 6 GLY H H 1 8.245 0.000 . 1 . . . B 183 GLY H . 17544 1 413 . 2 2 6 6 GLY HA2 H 1 3.650 0.000 . 2 . . . B 183 GLY HA2 . 17544 1 414 . 2 2 7 7 TYR H H 1 8.690 0.000 . 1 . . . B 184 TYR H . 17544 1 415 . 2 2 7 7 TYR HA H 1 3.296 0.003 . 1 . . . B 184 TYR HA . 17544 1 416 . 2 2 7 7 TYR HB2 H 1 2.457 0.001 . 2 . . . B 184 TYR HB2 . 17544 1 417 . 2 2 7 7 TYR HB3 H 1 2.302 0.006 . 2 . . . B 184 TYR HB3 . 17544 1 418 . 2 2 7 7 TYR HD2 H 1 6.456 0.000 . 3 . . . B 184 TYR HD2 . 17544 1 419 . 2 2 7 7 TYR HE2 H 1 6.224 0.000 . 3 . . . B 184 TYR HE2 . 17544 1 420 . 2 2 8 8 LEU H H 1 7.341 0.000 . 1 . . . B 185 LEU H . 17544 1 421 . 2 2 8 8 LEU HA H 1 4.014 0.000 . 1 . . . B 185 LEU HA . 17544 1 422 . 2 2 8 8 LEU HB2 H 1 1.509 0.755 . 2 . . . B 185 LEU HB2 . 17544 1 423 . 2 2 8 8 LEU HB3 H 1 0.900 0.253 . 2 . . . B 185 LEU HB3 . 17544 1 424 . 2 2 8 8 LEU HG H 1 0.984 0.000 . 1 . . . B 185 LEU HG . 17544 1 425 . 2 2 8 8 LEU HD11 H 1 0.739 0.208 . 1 . . . B 185 LEU HD12 . 17544 1 426 . 2 2 8 8 LEU HD12 H 1 0.739 0.208 . 1 . . . B 185 LEU HD12 . 17544 1 427 . 2 2 8 8 LEU HD13 H 1 0.739 0.208 . 1 . . . B 185 LEU HD12 . 17544 1 428 . 2 2 8 8 LEU HD21 H 1 0.602 0.007 . 1 . . . B 185 LEU HD22 . 17544 1 429 . 2 2 8 8 LEU HD22 H 1 0.602 0.007 . 1 . . . B 185 LEU HD22 . 17544 1 430 . 2 2 8 8 LEU HD23 H 1 0.602 0.007 . 1 . . . B 185 LEU HD22 . 17544 1 431 . 2 2 9 9 SER H H 1 8.067 0.002 . 1 . . . B 186 SER H . 17544 1 432 . 2 2 9 9 SER HA H 1 3.759 0.000 . 1 . . . B 186 SER HA . 17544 1 433 . 2 2 9 9 SER HB2 H 1 3.645 0.000 . 2 . . . B 186 SER HB2 . 17544 1 434 . 2 2 9 9 SER HB3 H 1 3.477 0.098 . 2 . . . B 186 SER HB3 . 17544 1 435 . 2 2 10 10 GLU H H 1 8.252 0.000 . 1 . . . B 187 GLU H . 17544 1 436 . 2 2 10 10 GLU HA H 1 4.100 0.000 . 1 . . . B 187 GLU HA . 17544 1 437 . 2 2 10 10 GLU HB2 H 1 1.593 0.000 . 2 . . . B 187 GLU HB2 . 17544 1 438 . 2 2 10 10 GLU HB3 H 1 1.968 0.000 . 2 . . . B 187 GLU HB3 . 17544 1 439 . 2 2 10 10 GLU HG2 H 1 2.137 0.002 . 2 . . . B 187 GLU HG2 . 17544 1 440 . 2 2 10 10 GLU HG3 H 1 1.990 0.000 . 2 . . . B 187 GLU HG3 . 17544 1 441 . 2 2 11 11 ASP H H 1 7.769 0.000 . 1 . . . B 188 ASP H . 17544 1 442 . 2 2 11 11 ASP HA H 1 4.128 0.002 . 1 . . . B 188 ASP HA . 17544 1 443 . 2 2 11 11 ASP HB2 H 1 2.418 0.003 . 2 . . . B 188 ASP HB2 . 17544 1 444 . 2 2 11 11 ASP HB3 H 1 2.289 0.009 . 2 . . . B 188 ASP HB3 . 17544 1 stop_ save_