data_18501 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18501 _Entry.Title ; NEDD4L WW2 domain in complex with a Smad7 derived peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-04 _Entry.Accession_date 2012-06-04 _Entry.Last_release_date 2012-11-19 _Entry.Original_release_date 2012-11-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Macias . J. . 18501 2 Eric Aragon . . . 18501 3 Nina Goerner . . . 18501 4 Qiaoran Xi . . . 18501 5 Tiago Lopes . . . 18501 6 Sheng Gao . . . 18501 7 Joan Massague . . . 18501 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' . 18501 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NEDD4L . 18501 SMAD7 . 18501 WW . 18501 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18501 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 327 18501 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-11-19 2012-06-04 original author . 18501 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LTY 'BMRB Entry Tracking System' 18501 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18501 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22921829 _Citation.Full_citation . _Citation.Title 'Structural Basis for the Versatile Interactions of Smad7 with Regulator WW Domains in TGF-beta Pathways' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 10 _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 1726 _Citation.Page_last 1736 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eric Aragon . . . 18501 1 2 Nina Goerner . . . 18501 1 3 Qiaoran Xi . . . 18501 1 4 Tiago Gomes . . . 18501 1 5 Sheng Gao . . . 18501 1 6 Joan Massague . . . 18501 1 7 Maria Macias . J. . 18501 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18501 _Assembly.ID 1 _Assembly.Name 'NEDD4L WW2 domain in complex with a Smad7 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 'NEDD4LWW2 domain' 1 $NEDD4LWW2 A . yes native no no . . . 18501 1 2 'Smad7 derived peptide' 2 $SMAD7 B . yes native no no . . . 18501 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NEDD4LWW2 _Entity.Sf_category entity _Entity.Sf_framecode NEDD4LWW2 _Entity.Entry_ID 18501 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NEDD4LWW2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID 1 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PGLPSGWEERKDAKGRTYYV NHNNRTTTWTRPIG ; _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 34 _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 3966.401 _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 17544 . "second domain of human Nedd4L" . . . . . 94.12 35 100.00 100.00 6.67e-14 . . . . 18501 1 2 no PDB 1WR4 . "Solution Structure Of The Second Ww Domain Of Nedd4-2" . . . . . 97.06 36 100.00 100.00 1.08e-14 . . . . 18501 1 3 no PDB 2LB2 . "Structure Of The Second Domain Of Human Nedd4l In Complex With A Phosphorylated Ptpy Motif Derived From Human Smad3" . . . . . 94.12 35 100.00 100.00 6.67e-14 . . . . 18501 1 4 no PDB 2LTY . "Nedd4l Ww2 Domain In Complex With A Smad7 Derived Peptide" . . . . . 100.00 34 100.00 100.00 2.90e-15 . . . . 18501 1 5 no GB ABU94641 . "NEDD4L, partial [Gallus gallus]" . . . . . 97.06 178 100.00 100.00 7.73e-15 . . . . 18501 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 1 365 PRO . 18501 1 2 366 GLY . 18501 1 3 367 LEU . 18501 1 4 368 PRO . 18501 1 5 369 SER . 18501 1 6 370 GLY . 18501 1 7 371 TRP . 18501 1 8 372 GLU . 18501 1 9 373 GLU . 18501 1 10 374 ARG . 18501 1 11 375 LYS . 18501 1 12 376 ASP . 18501 1 13 377 ALA . 18501 1 14 378 LYS . 18501 1 15 379 GLY . 18501 1 16 380 ARG . 18501 1 17 381 THR . 18501 1 18 382 TYR . 18501 1 19 383 TYR . 18501 1 20 384 VAL . 18501 1 21 385 ASN . 18501 1 22 386 HIS . 18501 1 23 387 ASN . 18501 1 24 388 ASN . 18501 1 25 389 ARG . 18501 1 26 390 THR . 18501 1 27 391 THR . 18501 1 28 392 THR . 18501 1 29 393 TRP . 18501 1 30 394 THR . 18501 1 31 395 ARG . 18501 1 32 396 PRO . 18501 1 33 397 ILE . 18501 1 34 398 GLY . 18501 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 . PRO 1 1 18501 1 . GLY 2 2 18501 1 . LEU 3 3 18501 1 . PRO 4 4 18501 1 . SER 5 5 18501 1 . GLY 6 6 18501 1 . TRP 7 7 18501 1 . GLU 8 8 18501 1 . GLU 9 9 18501 1 . ARG 10 10 18501 1 . LYS 11 11 18501 1 . ASP 12 12 18501 1 . ALA 13 13 18501 1 . LYS 14 14 18501 1 . GLY 15 15 18501 1 . ARG 16 16 18501 1 . THR 17 17 18501 1 . TYR 18 18 18501 1 . TYR 19 19 18501 1 . VAL 20 20 18501 1 . ASN 21 21 18501 1 . HIS 22 22 18501 1 . ASN 23 23 18501 1 . ASN 24 24 18501 1 . ARG 25 25 18501 1 . THR 26 26 18501 1 . THR 27 27 18501 1 . THR 28 28 18501 1 . TRP 29 29 18501 1 . THR 30 30 18501 1 . ARG 31 31 18501 1 . PRO 32 32 18501 1 . ILE 33 33 18501 1 . GLY 34 34 18501 1 stop_ save_ save_SMAD7 _Entity.Sf_category entity _Entity.Sf_framecode SMAD7 _Entity.Entry_ID 18501 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SMAD7 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID 2 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ELESPPPPYSRYPMD _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 15 _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 1778.969 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 16923 . S7PY . . . . . 100.00 20 100.00 100.00 3.07e+00 . . . . 18501 2 2 no BMRB 18500 . SMAD7 . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18501 2 3 no BMRB 18502 . SMAD7 . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18501 2 4 no PDB 2DJY . "Solution Structure Of Smurf2 Ww3 Domain-Smad7 Py Peptide Complex" . . . . . 100.00 20 100.00 100.00 3.07e+00 . . . . 18501 2 5 no PDB 2KXQ . "Solution Structure Of Smurf2 Ww2 And Ww3 Bound To Smad7 Py Motif Containing Peptide" . . . . . 100.00 20 100.00 100.00 3.07e+00 . . . . 18501 2 6 no PDB 2LTX . "Smurf1 Ww2 Domain In Complex With A Smad7 Derived Peptide" . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18501 2 7 no PDB 2LTY . "Nedd4l Ww2 Domain In Complex With A Smad7 Derived Peptide" . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18501 2 8 no PDB 2LTZ . "Smurf2 Ww3 Domain In Complex With A Smad7 Derived Peptide" . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18501 2 9 no DBJ BAG11040 . "SMAD family member 7 [synthetic construct]" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18501 2 10 no EMBL CAA04182 . "Mad-related protein Smad7 [Mus musculus]" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18501 2 11 no EMBL CAA04183 . "Mad-related protein Smad7B [Mus musculus]" . . . . . 100.00 425 100.00 100.00 2.53e+00 . . . . 18501 2 12 no EMBL CAG12446 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 100.00 456 100.00 100.00 2.57e+00 . . . . 18501 2 13 no EMBL CDQ87305 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 100.00 184 100.00 100.00 1.75e+00 . . . . 18501 2 14 no EMBL CDQ93148 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 100.00 199 100.00 100.00 1.77e+00 . . . . 18501 2 15 no GB AAB81246 . "MAD-related gene SMAD7 [Homo sapiens]" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18501 2 16 no GB AAB81353 . "Smad7 [Mus musculus]" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18501 2 17 no GB AAB81354 . "Smad7 protein [Homo sapiens]" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18501 2 18 no GB AAC25062 . "Smad7 [Rattus norvegicus]" . . . . . 100.00 425 100.00 100.00 2.58e+00 . . . . 18501 2 19 no GB AAD41130 . "Smad7 protein [Rattus norvegicus]" . . . . . 100.00 426 100.00 100.00 2.60e+00 . . . . 18501 2 20 no REF NP_001036125 . "mothers against decapentaplegic homolog 7 [Mus musculus]" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18501 2 21 no REF NP_001153135 . "TGF-beta signal pathway antagonist Smad7 [Gallus gallus]" . . . . . 100.00 388 100.00 100.00 2.68e+00 . . . . 18501 2 22 no REF NP_001177750 . "mothers against decapentaplegic homolog 7 isoform 2 [Homo sapiens]" . . . . . 100.00 425 100.00 100.00 2.63e+00 . . . . 18501 2 23 no REF NP_001231104 . "mothers against decapentaplegic homolog 7 [Sus scrofa]" . . . . . 100.00 425 100.00 100.00 1.48e+00 . . . . 18501 2 24 no REF NP_001268265 . "Smad7 [Oncorhynchus mykiss]" . . . . . 100.00 377 100.00 100.00 2.67e+00 . . . . 18501 2 25 no SP O15105 . "RecName: Full=Mothers against decapentaplegic homolog 7; Short=MAD homolog 7; Short=Mothers against DPP homolog 7; AltName: Ful" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18501 2 26 no SP O35253 . "RecName: Full=Mothers against decapentaplegic homolog 7; Short=MAD homolog 7; Short=Mothers against DPP homolog 7; AltName: Ful" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18501 2 27 no SP O88406 . "RecName: Full=Mothers against decapentaplegic homolog 7; Short=MAD homolog 7; Short=Mothers against DPP homolog 7; AltName: Ful" . . . . . 100.00 426 100.00 100.00 2.53e+00 . . . . 18501 2 28 no TPG DAA15864 . "TPA: SMAD family member 7-like [Bos taurus]" . . . . . 100.00 426 100.00 100.00 1.46e+00 . . . . 18501 2 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 1 203 GLU . 18501 2 2 204 LEU . 18501 2 3 205 GLU . 18501 2 4 206 SER . 18501 2 5 207 PRO . 18501 2 6 208 PRO . 18501 2 7 209 PRO . 18501 2 8 210 PRO . 18501 2 9 211 TYR . 18501 2 10 212 SER . 18501 2 11 213 ARG . 18501 2 12 214 TYR . 18501 2 13 215 PRO . 18501 2 14 216 MET . 18501 2 15 217 ASP . 18501 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 18501 2 . LEU 2 2 18501 2 . GLU 3 3 18501 2 . SER 4 4 18501 2 . PRO 5 5 18501 2 . PRO 6 6 18501 2 . PRO 7 7 18501 2 . PRO 8 8 18501 2 . TYR 9 9 18501 2 . SER 10 10 18501 2 . ARG 11 11 18501 2 . TYR 12 12 18501 2 . PRO 13 13 18501 2 . MET 14 14 18501 2 . ASP 15 15 18501 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 18501 _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 $NEDD4LWW2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18501 1 2 2 $SMAD7 . 9606 organism . 'Homo sapiens' Human . . eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18501 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 18501 _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 $NEDD4LWW2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . petM11 . . . . . . 18501 1 2 2 $SMAD7 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18501 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Homonuclear _Sample.Sf_category sample _Sample.Sf_framecode Homonuclear _Sample.Entry_ID 18501 _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 NEDD4LWW2 'natural abundance' . . 1 $NEDD4LWW2 . . 1 . . mM . . . . 18501 1 2 SMAD7 'natural abundance' . . 2 $SMAD7 . . 2 . . mM . . . . 18501 1 3 TRIS '[U-100% 2H]' . . . . . . 20 . . mM . . . . 18501 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18501 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18501 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18501 1 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 18501 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NEDD4LWW2 '[U-100% 13C; U-100% 15N]' . . 1 $NEDD4LWW2 . . 1 . . mM . . . . 18501 2 2 SMAD7 'natural abundance' . . 2 $SMAD7 . . 3 . . mM . . . . 18501 2 3 TRIS '[U-100% 2H]' . . . . . . 20 . . mM . . . . 18501 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18501 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18501 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18501 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18501 _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 pH 7.2 . pH 18501 1 pressure 1 . atm 18501 1 temperature 285 . K 18501 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18501 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18501 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18501 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18501 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18501 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18501 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18501 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18501 3 'peak picking' 18501 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 18501 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18501 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18501 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 18501 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18501 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18501 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 18501 _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 . . . . . . . . . . 2 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18501 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Homonuclear isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18501 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Homonuclear isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18501 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18501 1 5 '3D HNCACB' no . . . . . . . . . . 2 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18501 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 18501 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18501 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_NEDD4LWW21 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode NEDD4LWW21 _Assigned_chem_shift_list.Entry_ID 18501 _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 0.02 _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 3 '2D 1H-1H NOESY' . . . 18501 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 PRO HA H 1 4.196 0.020 . 1 . . . A 365 PRO HA . 18501 1 2 . 1 1 1 1 PRO HB2 H 1 2.092 0.020 . 2 . . . A 365 PRO HB2 . 18501 1 3 . 1 1 1 1 PRO HB3 H 1 1.712 0.001 . 2 . . . A 365 PRO HB3 . 18501 1 4 . 1 1 1 1 PRO HG2 H 1 1.838 0.020 . 2 . . . A 365 PRO HG2 . 18501 1 5 . 1 1 1 1 PRO HG3 H 1 1.779 0.001 . 2 . . . A 365 PRO HG3 . 18501 1 6 . 1 1 1 1 PRO HD2 H 1 3.652 0.020 . 2 . . . A 365 PRO HD2 . 18501 1 7 . 1 1 1 1 PRO HD3 H 1 3.484 0.020 . 2 . . . A 365 PRO HD3 . 18501 1 8 . 1 1 2 2 GLY H H 1 8.316 0.020 . 1 . . . A 366 GLY H . 18501 1 9 . 1 1 2 2 GLY HA2 H 1 3.679 0.020 . 2 . . . A 366 GLY HA2 . 18501 1 10 . 1 1 2 2 GLY HA3 H 1 3.734 0.020 . 2 . . . A 366 GLY HA3 . 18501 1 11 . 1 1 3 3 LEU H H 1 7.938 0.020 . 1 . . . A 367 LEU H . 18501 1 12 . 1 1 3 3 LEU HA H 1 4.346 0.020 . 1 . . . A 367 LEU HA . 18501 1 13 . 1 1 3 3 LEU HB2 H 1 1.540 0.020 . 2 . . . A 367 LEU HB2 . 18501 1 14 . 1 1 3 3 LEU HB3 H 1 1.106 0.020 . 2 . . . A 367 LEU HB3 . 18501 1 15 . 1 1 3 3 LEU HG H 1 0.845 0.020 . 1 . . . A 367 LEU HG . 18501 1 16 . 1 1 3 3 LEU HD11 H 1 0.493 0.020 . 2 . . . A 367 LEU HD11 . 18501 1 17 . 1 1 3 3 LEU HD12 H 1 0.493 0.020 . 2 . . . A 367 LEU HD12 . 18501 1 18 . 1 1 3 3 LEU HD13 H 1 0.493 0.020 . 2 . . . A 367 LEU HD13 . 18501 1 19 . 1 1 3 3 LEU HD21 H 1 -0.084 0.002 . 2 . . . A 367 LEU HD21 . 18501 1 20 . 1 1 3 3 LEU HD22 H 1 -0.084 0.002 . 2 . . . A 367 LEU HD22 . 18501 1 21 . 1 1 3 3 LEU HD23 H 1 -0.084 0.002 . 2 . . . A 367 LEU HD23 . 18501 1 22 . 1 1 4 4 PRO HA H 1 4.322 0.020 . 1 . . . A 368 PRO HA . 18501 1 23 . 1 1 4 4 PRO HB2 H 1 2.229 0.020 . 2 . . . A 368 PRO HB2 . 18501 1 24 . 1 1 4 4 PRO HB3 H 1 1.739 0.020 . 2 . . . A 368 PRO HB3 . 18501 1 25 . 1 1 4 4 PRO HG2 H 1 1.383 0.020 . 2 . . . A 368 PRO HG2 . 18501 1 26 . 1 1 4 4 PRO HG3 H 1 1.090 0.002 . 2 . . . A 368 PRO HG3 . 18501 1 27 . 1 1 4 4 PRO HD2 H 1 3.107 0.020 . 2 . . . A 368 PRO HD2 . 18501 1 28 . 1 1 4 4 PRO HD3 H 1 2.339 0.020 . 2 . . . A 368 PRO HD3 . 18501 1 29 . 1 1 5 5 SER H H 1 8.396 0.020 . 1 . . . A 369 SER H . 18501 1 30 . 1 1 5 5 SER HA H 1 4.117 0.020 . 1 . . . A 369 SER HA . 18501 1 31 . 1 1 5 5 SER HB2 H 1 3.730 0.005 . 2 . . . A 369 SER HB2 . 18501 1 32 . 1 1 5 5 SER HB3 H 1 3.686 0.002 . 2 . . . A 369 SER HB3 . 18501 1 33 . 1 1 6 6 GLY H H 1 9.145 0.001 . 1 . . . A 370 GLY H . 18501 1 34 . 1 1 6 6 GLY HA2 H 1 3.747 0.001 . 2 . . . A 370 GLY HA2 . 18501 1 35 . 1 1 6 6 GLY HA3 H 1 4.109 0.020 . 2 . . . A 370 GLY HA3 . 18501 1 36 . 1 1 7 7 TRP H H 1 7.582 0.020 . 1 . . . A 371 TRP H . 18501 1 37 . 1 1 7 7 TRP HA H 1 5.789 0.020 . 1 . . . A 371 TRP HA . 18501 1 38 . 1 1 7 7 TRP HB2 H 1 3.118 0.020 . 2 . . . A 371 TRP HB2 . 18501 1 39 . 1 1 7 7 TRP HB3 H 1 2.831 0.004 . 2 . . . A 371 TRP HB3 . 18501 1 40 . 1 1 7 7 TRP HD1 H 1 6.779 0.020 . 1 . . . A 371 TRP HD1 . 18501 1 41 . 1 1 7 7 TRP HE1 H 1 10.334 0.020 . 1 . . . A 371 TRP HE1 . 18501 1 42 . 1 1 7 7 TRP HE3 H 1 7.101 0.020 . 1 . . . A 371 TRP HE3 . 18501 1 43 . 1 1 7 7 TRP HZ2 H 1 7.181 0.020 . 1 . . . A 371 TRP HZ2 . 18501 1 44 . 1 1 7 7 TRP HZ3 H 1 6.609 0.020 . 1 . . . A 371 TRP HZ3 . 18501 1 45 . 1 1 7 7 TRP HH2 H 1 6.928 0.020 . 1 . . . A 371 TRP HH2 . 18501 1 46 . 1 1 8 8 GLU H H 1 9.245 0.020 . 1 . . . A 372 GLU H . 18501 1 47 . 1 1 8 8 GLU HA H 1 4.598 0.020 . 1 . . . A 372 GLU HA . 18501 1 48 . 1 1 8 8 GLU HB2 H 1 1.779 0.020 . 2 . . . A 372 GLU HB2 . 18501 1 49 . 1 1 8 8 GLU HB3 H 1 1.704 0.020 . 2 . . . A 372 GLU HB3 . 18501 1 50 . 1 1 8 8 GLU HG2 H 1 2.241 0.007 . 2 . . . A 372 GLU HG2 . 18501 1 51 . 1 1 8 8 GLU HG3 H 1 1.933 0.020 . 2 . . . A 372 GLU HG3 . 18501 1 52 . 1 1 9 9 GLU H H 1 8.827 0.001 . 1 . . . A 373 GLU H . 18501 1 53 . 1 1 9 9 GLU HA H 1 4.509 0.020 . 1 . . . A 373 GLU HA . 18501 1 54 . 1 1 9 9 GLU HB2 H 1 1.837 0.020 . 2 . . . A 373 GLU HB2 . 18501 1 55 . 1 1 9 9 GLU HB3 H 1 1.734 0.020 . 2 . . . A 373 GLU HB3 . 18501 1 56 . 1 1 9 9 GLU HG3 H 1 1.791 0.004 . 2 . . . A 373 GLU HG3 . 18501 1 57 . 1 1 10 10 ARG H H 1 8.252 0.020 . 1 . . . A 374 ARG H . 18501 1 58 . 1 1 10 10 ARG HA H 1 4.258 0.020 . 1 . . . A 374 ARG HA . 18501 1 59 . 1 1 10 10 ARG HB2 H 1 1.392 0.020 . 2 . . . A 374 ARG HB2 . 18501 1 60 . 1 1 10 10 ARG HB3 H 1 -0.112 0.020 . 2 . . . A 374 ARG HB3 . 18501 1 61 . 1 1 10 10 ARG HG2 H 1 1.187 0.020 . 2 . . . A 374 ARG HG2 . 18501 1 62 . 1 1 10 10 ARG HG3 H 1 0.768 0.020 . 2 . . . A 374 ARG HG3 . 18501 1 63 . 1 1 10 10 ARG HD2 H 1 2.846 0.002 . 2 . . . A 374 ARG HD2 . 18501 1 64 . 1 1 10 10 ARG HD3 H 1 2.395 0.001 . 2 . . . A 374 ARG HD3 . 18501 1 65 . 1 1 10 10 ARG HE H 1 6.623 0.020 . 1 . . . A 374 ARG HE . 18501 1 66 . 1 1 11 11 LYS H H 1 7.898 0.020 . 1 . . . A 375 LYS H . 18501 1 67 . 1 1 11 11 LYS HA H 1 5.079 0.020 . 1 . . . A 375 LYS HA . 18501 1 68 . 1 1 11 11 LYS HB2 H 1 1.360 0.020 . 2 . . . A 375 LYS HB2 . 18501 1 69 . 1 1 11 11 LYS HB3 H 1 1.276 0.020 . 2 . . . A 375 LYS HB3 . 18501 1 70 . 1 1 11 11 LYS HG2 H 1 1.150 0.020 . 2 . . . A 375 LYS HG2 . 18501 1 71 . 1 1 11 11 LYS HG3 H 1 1.062 0.020 . 2 . . . A 375 LYS HG3 . 18501 1 72 . 1 1 11 11 LYS HD2 H 1 1.441 0.020 . 2 . . . A 375 LYS HD2 . 18501 1 73 . 1 1 11 11 LYS HD3 H 1 1.334 0.020 . 2 . . . A 375 LYS HD3 . 18501 1 74 . 1 1 11 11 LYS HE3 H 1 2.718 0.020 . 2 . . . A 375 LYS HE3 . 18501 1 75 . 1 1 12 12 ASP H H 1 9.030 0.020 . 1 . . . A 376 ASP H . 18501 1 76 . 1 1 12 12 ASP HA H 1 4.584 0.020 . 1 . . . A 376 ASP HA . 18501 1 77 . 1 1 12 12 ASP HB2 H 1 3.224 0.020 . 2 . . . A 376 ASP HB2 . 18501 1 78 . 1 1 12 12 ASP HB3 H 1 2.440 0.003 . 2 . . . A 376 ASP HB3 . 18501 1 79 . 1 1 13 13 ALA H H 1 8.362 0.020 . 1 . . . A 377 ALA H . 18501 1 80 . 1 1 13 13 ALA HA H 1 3.961 0.020 . 1 . . . A 377 ALA HA . 18501 1 81 . 1 1 13 13 ALA HB1 H 1 1.274 0.001 . 1 . . . A 377 ALA HB1 . 18501 1 82 . 1 1 13 13 ALA HB2 H 1 1.274 0.001 . 1 . . . A 377 ALA HB2 . 18501 1 83 . 1 1 13 13 ALA HB3 H 1 1.274 0.001 . 1 . . . A 377 ALA HB3 . 18501 1 84 . 1 1 14 14 LYS H H 1 7.835 0.020 . 1 . . . A 378 LYS H . 18501 1 85 . 1 1 14 14 LYS HA H 1 4.219 0.020 . 1 . . . A 378 LYS HA . 18501 1 86 . 1 1 14 14 LYS HB2 H 1 1.831 0.020 . 2 . . . A 378 LYS HB2 . 18501 1 87 . 1 1 14 14 LYS HB3 H 1 1.695 0.020 . 2 . . . A 378 LYS HB3 . 18501 1 88 . 1 1 14 14 LYS HG2 H 1 1.261 0.020 . 2 . . . A 378 LYS HG2 . 18501 1 89 . 1 1 14 14 LYS HG3 H 1 1.183 0.020 . 2 . . . A 378 LYS HG3 . 18501 1 90 . 1 1 14 14 LYS HD2 H 1 1.434 0.020 . 2 . . . A 378 LYS HD2 . 18501 1 91 . 1 1 14 14 LYS HD3 H 1 1.357 0.020 . 2 . . . A 378 LYS HD3 . 18501 1 92 . 1 1 14 14 LYS HE3 H 1 2.751 0.020 . 2 . . . A 378 LYS HE3 . 18501 1 93 . 1 1 15 15 GLY H H 1 7.984 0.020 . 1 . . . A 379 GLY H . 18501 1 94 . 1 1 15 15 GLY HA2 H 1 3.420 0.003 . 2 . . . A 379 GLY HA2 . 18501 1 95 . 1 1 15 15 GLY HA3 H 1 4.051 0.020 . 2 . . . A 379 GLY HA3 . 18501 1 96 . 1 1 16 16 ARG H H 1 8.882 0.020 . 1 . . . A 380 ARG H . 18501 1 97 . 1 1 16 16 ARG HA H 1 4.215 0.020 . 1 . . . A 380 ARG HA . 18501 1 98 . 1 1 16 16 ARG HB2 H 1 1.977 0.020 . 2 . . . A 380 ARG HB2 . 18501 1 99 . 1 1 16 16 ARG HB3 H 1 1.532 0.020 . 2 . . . A 380 ARG HB3 . 18501 1 100 . 1 1 16 16 ARG HG2 H 1 1.414 0.020 . 2 . . . A 380 ARG HG2 . 18501 1 101 . 1 1 16 16 ARG HG3 H 1 1.397 0.002 . 2 . . . A 380 ARG HG3 . 18501 1 102 . 1 1 16 16 ARG HD2 H 1 2.755 0.020 . 2 . . . A 380 ARG HD2 . 18501 1 103 . 1 1 16 16 ARG HD3 H 1 2.428 0.020 . 2 . . . A 380 ARG HD3 . 18501 1 104 . 1 1 16 16 ARG HE H 1 8.006 0.020 . 1 . . . A 380 ARG HE . 18501 1 105 . 1 1 17 17 THR H H 1 8.649 0.020 . 1 . . . A 381 THR H . 18501 1 106 . 1 1 17 17 THR HA H 1 4.614 0.020 . 1 . . . A 381 THR HA . 18501 1 107 . 1 1 17 17 THR HB H 1 3.796 0.001 . 1 . . . A 381 THR HB . 18501 1 108 . 1 1 17 17 THR HG21 H 1 0.781 0.020 . 1 . . . A 381 THR HG21 . 18501 1 109 . 1 1 17 17 THR HG22 H 1 0.781 0.020 . 1 . . . A 381 THR HG22 . 18501 1 110 . 1 1 17 17 THR HG23 H 1 0.781 0.020 . 1 . . . A 381 THR HG23 . 18501 1 111 . 1 1 18 18 TYR H H 1 8.866 0.020 . 1 . . . A 382 TYR H . 18501 1 112 . 1 1 18 18 TYR HA H 1 4.610 0.020 . 1 . . . A 382 TYR HA . 18501 1 113 . 1 1 18 18 TYR HB2 H 1 2.996 0.005 . 2 . . . A 382 TYR HB2 . 18501 1 114 . 1 1 18 18 TYR HB3 H 1 2.195 0.020 . 2 . . . A 382 TYR HB3 . 18501 1 115 . 1 1 18 18 TYR HD1 H 1 6.553 0.020 . 3 . . . A 382 TYR HD1 . 18501 1 116 . 1 1 18 18 TYR HE1 H 1 6.001 0.020 . 3 . . . A 382 TYR HE1 . 18501 1 117 . 1 1 19 19 TYR H H 1 8.848 0.020 . 1 . . . A 383 TYR H . 18501 1 118 . 1 1 19 19 TYR HA H 1 4.950 0.020 . 1 . . . A 383 TYR HA . 18501 1 119 . 1 1 19 19 TYR HB2 H 1 3.006 0.020 . 2 . . . A 383 TYR HB2 . 18501 1 120 . 1 1 19 19 TYR HB3 H 1 2.838 0.020 . 2 . . . A 383 TYR HB3 . 18501 1 121 . 1 1 19 19 TYR HD1 H 1 6.682 0.009 . 3 . . . A 383 TYR HD1 . 18501 1 122 . 1 1 19 19 TYR HE1 H 1 6.625 0.020 . 3 . . . A 383 TYR HE1 . 18501 1 123 . 1 1 20 20 VAL H H 1 9.229 0.020 . 1 . . . A 384 VAL H . 18501 1 124 . 1 1 20 20 VAL HA H 1 3.986 0.020 . 1 . . . A 384 VAL HA . 18501 1 125 . 1 1 20 20 VAL HB H 1 1.562 0.006 . 1 . . . A 384 VAL HB . 18501 1 126 . 1 1 20 20 VAL HG11 H 1 0.301 0.020 . 2 . . . A 384 VAL HG11 . 18501 1 127 . 1 1 20 20 VAL HG12 H 1 0.301 0.020 . 2 . . . A 384 VAL HG12 . 18501 1 128 . 1 1 20 20 VAL HG13 H 1 0.301 0.020 . 2 . . . A 384 VAL HG13 . 18501 1 129 . 1 1 20 20 VAL HG21 H 1 0.082 0.020 . 2 . . . A 384 VAL HG21 . 18501 1 130 . 1 1 20 20 VAL HG22 H 1 0.082 0.020 . 2 . . . A 384 VAL HG22 . 18501 1 131 . 1 1 20 20 VAL HG23 H 1 0.082 0.020 . 2 . . . A 384 VAL HG23 . 18501 1 132 . 1 1 21 21 ASN H H 1 8.393 0.020 . 1 . . . A 385 ASN H . 18501 1 133 . 1 1 21 21 ASN HA H 1 3.508 0.020 . 1 . . . A 385 ASN HA . 18501 1 134 . 1 1 21 21 ASN HB2 H 1 2.337 0.020 . 2 . . . A 385 ASN HB2 . 18501 1 135 . 1 1 21 21 ASN HB3 H 1 -0.247 0.020 . 2 . . . A 385 ASN HB3 . 18501 1 136 . 1 1 21 21 ASN HD21 H 1 6.249 0.020 . 2 . . . A 385 ASN HD21 . 18501 1 137 . 1 1 21 21 ASN HD22 H 1 6.891 0.020 . 2 . . . A 385 ASN HD22 . 18501 1 138 . 1 1 22 22 HIS H H 1 8.645 0.020 . 1 . . . A 386 HIS H . 18501 1 139 . 1 1 22 22 HIS HA H 1 4.012 0.020 . 1 . . . A 386 HIS HA . 18501 1 140 . 1 1 22 22 HIS HB2 H 1 3.038 0.004 . 2 . . . A 386 HIS HB2 . 18501 1 141 . 1 1 22 22 HIS HB3 H 1 2.808 0.020 . 2 . . . A 386 HIS HB3 . 18501 1 142 . 1 1 22 22 HIS HD2 H 1 6.653 0.020 . 1 . . . A 386 HIS HD2 . 18501 1 143 . 1 1 22 22 HIS HE1 H 1 7.578 0.004 . 1 . . . A 386 HIS HE1 . 18501 1 144 . 1 1 23 23 ASN H H 1 8.054 0.020 . 1 . . . A 387 ASN H . 18501 1 145 . 1 1 23 23 ASN HA H 1 4.066 0.020 . 1 . . . A 387 ASN HA . 18501 1 146 . 1 1 23 23 ASN HB2 H 1 2.666 0.020 . 2 . . . A 387 ASN HB2 . 18501 1 147 . 1 1 23 23 ASN HB3 H 1 2.358 0.001 . 2 . . . A 387 ASN HB3 . 18501 1 148 . 1 1 23 23 ASN HD21 H 1 7.598 0.001 . 2 . . . A 387 ASN HD21 . 18501 1 149 . 1 1 23 23 ASN HD22 H 1 7.177 0.001 . 2 . . . A 387 ASN HD22 . 18501 1 150 . 1 1 24 24 ASN H H 1 6.140 0.002 . 1 . . . A 388 ASN H . 18501 1 151 . 1 1 24 24 ASN HA H 1 4.333 0.020 . 1 . . . A 388 ASN HA . 18501 1 152 . 1 1 24 24 ASN HB2 H 1 2.664 0.001 . 2 . . . A 388 ASN HB2 . 18501 1 153 . 1 1 24 24 ASN HB3 H 1 2.276 0.020 . 2 . . . A 388 ASN HB3 . 18501 1 154 . 1 1 24 24 ASN HD21 H 1 7.238 0.020 . 2 . . . A 388 ASN HD21 . 18501 1 155 . 1 1 24 24 ASN HD22 H 1 6.439 0.020 . 2 . . . A 388 ASN HD22 . 18501 1 156 . 1 1 25 25 ARG H H 1 7.113 0.020 . 1 . . . A 389 ARG H . 18501 1 157 . 1 1 25 25 ARG HA H 1 1.974 0.020 . 1 . . . A 389 ARG HA . 18501 1 158 . 1 1 25 25 ARG HB2 H 1 1.480 0.020 . 2 . . . A 389 ARG HB2 . 18501 1 159 . 1 1 25 25 ARG HB3 H 1 0.404 0.020 . 2 . . . A 389 ARG HB3 . 18501 1 160 . 1 1 25 25 ARG HG2 H 1 0.851 0.020 . 2 . . . A 389 ARG HG2 . 18501 1 161 . 1 1 25 25 ARG HG3 H 1 0.551 0.020 . 2 . . . A 389 ARG HG3 . 18501 1 162 . 1 1 25 25 ARG HD3 H 1 2.748 0.020 . 2 . . . A 389 ARG HD3 . 18501 1 163 . 1 1 25 25 ARG HE H 1 7.245 0.020 . 1 . . . A 389 ARG HE . 18501 1 164 . 1 1 25 25 ARG HH11 H 1 7.404 0.020 . 2 . . . A 389 ARG HH11 . 18501 1 165 . 1 1 25 25 ARG HH12 H 1 7.404 0.020 . 2 . . . A 389 ARG HH12 . 18501 1 166 . 1 1 25 25 ARG HH22 H 1 6.704 0.002 . 2 . . . A 389 ARG HH22 . 18501 1 167 . 1 1 26 26 THR H H 1 7.241 0.020 . 1 . . . A 390 THR H . 18501 1 168 . 1 1 26 26 THR HA H 1 4.605 0.020 . 1 . . . A 390 THR HA . 18501 1 169 . 1 1 26 26 THR HB H 1 3.943 0.001 . 1 . . . A 390 THR HB . 18501 1 170 . 1 1 26 26 THR HG1 H 1 5.642 0.006 . 1 . . . A 390 THR HG1 . 18501 1 171 . 1 1 26 26 THR HG21 H 1 0.707 0.001 . 1 . . . A 390 THR HG21 . 18501 1 172 . 1 1 26 26 THR HG22 H 1 0.707 0.001 . 1 . . . A 390 THR HG22 . 18501 1 173 . 1 1 26 26 THR HG23 H 1 0.707 0.001 . 1 . . . A 390 THR HG23 . 18501 1 174 . 1 1 27 27 THR H H 1 7.911 0.020 . 1 . . . A 391 THR H . 18501 1 175 . 1 1 27 27 THR HA H 1 5.327 0.020 . 1 . . . A 391 THR HA . 18501 1 176 . 1 1 27 27 THR HB H 1 3.868 0.020 . 1 . . . A 391 THR HB . 18501 1 177 . 1 1 27 27 THR HG21 H 1 0.946 0.020 . 1 . . . A 391 THR HG21 . 18501 1 178 . 1 1 27 27 THR HG22 H 1 0.946 0.020 . 1 . . . A 391 THR HG22 . 18501 1 179 . 1 1 27 27 THR HG23 H 1 0.946 0.020 . 1 . . . A 391 THR HG23 . 18501 1 180 . 1 1 28 28 THR H H 1 8.849 0.020 . 1 . . . A 392 THR H . 18501 1 181 . 1 1 28 28 THR HA H 1 4.527 0.001 . 1 . . . A 392 THR HA . 18501 1 182 . 1 1 28 28 THR HB H 1 4.254 0.020 . 1 . . . A 392 THR HB . 18501 1 183 . 1 1 28 28 THR HG21 H 1 1.388 0.020 . 1 . . . A 392 THR HG21 . 18501 1 184 . 1 1 28 28 THR HG22 H 1 1.388 0.020 . 1 . . . A 392 THR HG22 . 18501 1 185 . 1 1 28 28 THR HG23 H 1 1.388 0.020 . 1 . . . A 392 THR HG23 . 18501 1 186 . 1 1 29 29 TRP H H 1 8.559 0.020 . 1 . . . A 393 TRP H . 18501 1 187 . 1 1 29 29 TRP HA H 1 5.080 0.020 . 1 . . . A 393 TRP HA . 18501 1 188 . 1 1 29 29 TRP HB2 H 1 3.490 0.020 . 2 . . . A 393 TRP HB2 . 18501 1 189 . 1 1 29 29 TRP HB3 H 1 2.999 0.020 . 2 . . . A 393 TRP HB3 . 18501 1 190 . 1 1 29 29 TRP HD1 H 1 7.085 0.020 . 1 . . . A 393 TRP HD1 . 18501 1 191 . 1 1 29 29 TRP HE1 H 1 10.074 0.020 . 1 . . . A 393 TRP HE1 . 18501 1 192 . 1 1 29 29 TRP HE3 H 1 8.010 0.020 . 1 . . . A 393 TRP HE3 . 18501 1 193 . 1 1 29 29 TRP HZ2 H 1 6.906 0.020 . 1 . . . A 393 TRP HZ2 . 18501 1 194 . 1 1 29 29 TRP HZ3 H 1 6.575 0.020 . 1 . . . A 393 TRP HZ3 . 18501 1 195 . 1 1 29 29 TRP HH2 H 1 7.131 0.001 . 1 . . . A 393 TRP HH2 . 18501 1 196 . 1 1 30 30 THR H H 1 8.545 0.020 . 1 . . . A 394 THR H . 18501 1 197 . 1 1 30 30 THR HA H 1 4.003 0.020 . 1 . . . A 394 THR HA . 18501 1 198 . 1 1 30 30 THR HB H 1 3.768 0.001 . 1 . . . A 394 THR HB . 18501 1 199 . 1 1 30 30 THR HG21 H 1 0.911 0.020 . 1 . . . A 394 THR HG21 . 18501 1 200 . 1 1 30 30 THR HG22 H 1 0.911 0.020 . 1 . . . A 394 THR HG22 . 18501 1 201 . 1 1 30 30 THR HG23 H 1 0.911 0.020 . 1 . . . A 394 THR HG23 . 18501 1 202 . 1 1 31 31 ARG H H 1 8.386 0.020 . 1 . . . A 395 ARG H . 18501 1 203 . 1 1 31 31 ARG HA H 1 2.286 0.020 . 1 . . . A 395 ARG HA . 18501 1 204 . 1 1 31 31 ARG HB2 H 1 1.118 0.020 . 2 . . . A 395 ARG HB2 . 18501 1 205 . 1 1 31 31 ARG HB3 H 1 1.042 0.020 . 2 . . . A 395 ARG HB3 . 18501 1 206 . 1 1 31 31 ARG HG2 H 1 0.560 0.020 . 2 . . . A 395 ARG HG2 . 18501 1 207 . 1 1 31 31 ARG HG3 H 1 0.504 0.020 . 2 . . . A 395 ARG HG3 . 18501 1 208 . 1 1 31 31 ARG HD2 H 1 2.789 0.020 . 2 . . . A 395 ARG HD2 . 18501 1 209 . 1 1 31 31 ARG HD3 H 1 2.683 0.020 . 2 . . . A 395 ARG HD3 . 18501 1 210 . 1 1 31 31 ARG HE H 1 7.109 0.020 . 1 . . . A 395 ARG HE . 18501 1 211 . 1 1 31 31 ARG HH11 H 1 6.635 0.020 . 2 . . . A 395 ARG HH11 . 18501 1 212 . 1 1 31 31 ARG HH12 H 1 6.635 0.020 . 2 . . . A 395 ARG HH12 . 18501 1 213 . 1 1 31 31 ARG HH22 H 1 6.673 0.020 . 2 . . . A 395 ARG HH22 . 18501 1 214 . 1 1 32 32 PRO HA H 1 3.754 0.020 . 1 . . . A 396 PRO HA . 18501 1 215 . 1 1 32 32 PRO HB2 H 1 0.649 0.020 . 2 . . . A 396 PRO HB2 . 18501 1 216 . 1 1 32 32 PRO HB3 H 1 0.578 0.020 . 2 . . . A 396 PRO HB3 . 18501 1 217 . 1 1 32 32 PRO HG2 H 1 0.454 0.020 . 2 . . . A 396 PRO HG2 . 18501 1 218 . 1 1 32 32 PRO HG3 H 1 -0.475 0.020 . 2 . . . A 396 PRO HG3 . 18501 1 219 . 1 1 32 32 PRO HD2 H 1 2.271 0.026 . 2 . . . A 396 PRO HD2 . 18501 1 220 . 1 1 32 32 PRO HD3 H 1 2.170 0.001 . 2 . . . A 396 PRO HD3 . 18501 1 221 . 1 1 33 33 ILE H H 1 7.636 0.001 . 1 . . . A 397 ILE H . 18501 1 222 . 1 1 33 33 ILE HA H 1 3.746 0.020 . 1 . . . A 397 ILE HA . 18501 1 223 . 1 1 33 33 ILE HB H 1 1.454 0.020 . 1 . . . A 397 ILE HB . 18501 1 224 . 1 1 33 33 ILE HG12 H 1 1.096 0.020 . 2 . . . A 397 ILE HG12 . 18501 1 225 . 1 1 33 33 ILE HG13 H 1 0.802 0.020 . 2 . . . A 397 ILE HG13 . 18501 1 226 . 1 1 33 33 ILE HG21 H 1 0.527 0.022 . 1 . . . A 397 ILE HG21 . 18501 1 227 . 1 1 33 33 ILE HG22 H 1 0.527 0.022 . 1 . . . A 397 ILE HG22 . 18501 1 228 . 1 1 33 33 ILE HG23 H 1 0.527 0.022 . 1 . . . A 397 ILE HG23 . 18501 1 229 . 1 1 33 33 ILE HD11 H 1 0.552 0.001 . 1 . . . A 397 ILE HD11 . 18501 1 230 . 1 1 33 33 ILE HD12 H 1 0.552 0.001 . 1 . . . A 397 ILE HD12 . 18501 1 231 . 1 1 33 33 ILE HD13 H 1 0.552 0.001 . 1 . . . A 397 ILE HD13 . 18501 1 232 . 1 1 34 34 GLY H H 1 8.178 0.020 . 1 . . . A 398 GLY H . 18501 1 233 . 1 1 34 34 GLY HA2 H 1 4.116 0.020 . 2 . . . A 398 GLY HA2 . 18501 1 234 . 1 1 34 34 GLY HA3 H 1 4.116 0.020 . 2 . . . A 398 GLY HA3 . 18501 1 stop_ save_ save_SMAD71 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SMAD71 _Assigned_chem_shift_list.Entry_ID 18501 _Assigned_chem_shift_list.ID 2 _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 0.02 _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 3 '2D 1H-1H NOESY' . . . 18501 2 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 . 2 2 1 1 GLU HA H 1 3.964 0.020 . 1 . . . B 203 GLU HA . 18501 2 2 . 2 2 1 1 GLU HB2 H 1 1.764 0.003 . 2 . . . B 203 GLU HB2 . 18501 2 3 . 2 2 1 1 GLU HB3 H 1 1.641 0.002 . 2 . . . B 203 GLU HB3 . 18501 2 4 . 2 2 1 1 GLU HG2 H 1 2.006 0.032 . 2 . . . B 203 GLU HG2 . 18501 2 5 . 2 2 1 1 GLU HG3 H 1 1.818 0.008 . 2 . . . B 203 GLU HG3 . 18501 2 6 . 2 2 1 1 GLU HE2 H 1 7.786 0.020 . 1 . . . B 203 GLU H1 . 18501 2 7 . 2 2 2 2 LEU H H 1 8.225 0.020 . 1 . . . B 204 LEU H . 18501 2 8 . 2 2 2 2 LEU HA H 1 4.097 0.020 . 1 . . . B 204 LEU HA . 18501 2 9 . 2 2 2 2 LEU HB2 H 1 2.080 0.247 . 2 . . . B 204 LEU HB2 . 18501 2 10 . 2 2 2 2 LEU HB3 H 1 1.984 0.270 . 2 . . . B 204 LEU HB3 . 18501 2 11 . 2 2 2 2 LEU HG H 1 1.416 0.066 . 1 . . . B 204 LEU HG . 18501 2 12 . 2 2 3 3 GLU H H 1 8.182 0.020 . 1 . . . B 205 GLU H . 18501 2 13 . 2 2 3 3 GLU HA H 1 4.077 0.020 . 1 . . . B 205 GLU HA . 18501 2 14 . 2 2 3 3 GLU HB2 H 1 1.709 0.020 . 2 . . . B 205 GLU HB2 . 18501 2 15 . 2 2 3 3 GLU HB3 H 1 1.433 0.020 . 2 . . . B 205 GLU HB3 . 18501 2 16 . 2 2 3 3 GLU HG2 H 1 2.014 0.020 . 2 . . . B 205 GLU HG2 . 18501 2 17 . 2 2 3 3 GLU HG3 H 1 1.807 0.020 . 2 . . . B 205 GLU HG3 . 18501 2 18 . 2 2 4 4 SER H H 1 8.310 0.020 . 1 . . . B 206 SER H . 18501 2 19 . 2 2 4 4 SER HA H 1 4.586 0.020 . 1 . . . B 206 SER HA . 18501 2 20 . 2 2 4 4 SER HB2 H 1 3.790 0.020 . 2 . . . B 206 SER HB2 . 18501 2 21 . 2 2 4 4 SER HB3 H 1 3.659 0.020 . 2 . . . B 206 SER HB3 . 18501 2 22 . 2 2 5 5 PRO HA H 1 4.725 0.020 . 1 . . . B 207 PRO HA . 18501 2 23 . 2 2 5 5 PRO HB2 H 1 2.117 0.020 . 2 . . . B 207 PRO HB2 . 18501 2 24 . 2 2 5 5 PRO HB3 H 1 2.029 0.020 . 2 . . . B 207 PRO HB3 . 18501 2 25 . 2 2 5 5 PRO HG2 H 1 1.806 0.020 . 2 . . . B 207 PRO HG2 . 18501 2 26 . 2 2 5 5 PRO HG3 H 1 1.756 0.020 . 2 . . . B 207 PRO HG3 . 18501 2 27 . 2 2 5 5 PRO HD2 H 1 3.672 0.020 . 2 . . . B 207 PRO HD2 . 18501 2 28 . 2 2 5 5 PRO HD3 H 1 3.554 0.020 . 2 . . . B 207 PRO HD3 . 18501 2 29 . 2 2 6 6 PRO HA H 1 3.615 0.020 . 1 . . . B 208 PRO HA . 18501 2 30 . 2 2 6 6 PRO HB2 H 1 1.020 0.020 . 2 . . . B 208 PRO HB2 . 18501 2 31 . 2 2 6 6 PRO HB3 H 1 0.557 0.004 . 2 . . . B 208 PRO HB3 . 18501 2 32 . 2 2 6 6 PRO HG2 H 1 0.340 0.020 . 2 . . . B 208 PRO HG2 . 18501 2 33 . 2 2 6 6 PRO HG3 H 1 -0.345 0.020 . 2 . . . B 208 PRO HG3 . 18501 2 34 . 2 2 6 6 PRO HD2 H 1 2.965 0.020 . 2 . . . B 208 PRO HD2 . 18501 2 35 . 2 2 6 6 PRO HD3 H 1 2.848 0.020 . 2 . . . B 208 PRO HD3 . 18501 2 36 . 2 2 7 7 PRO HA H 1 4.038 0.004 . 1 . . . B 209 PRO HA . 18501 2 37 . 2 2 7 7 PRO HB2 H 1 2.001 0.020 . 2 . . . B 209 PRO HB2 . 18501 2 38 . 2 2 7 7 PRO HB3 H 1 1.463 0.020 . 2 . . . B 209 PRO HB3 . 18501 2 39 . 2 2 7 7 PRO HG2 H 1 1.031 0.020 . 2 . . . B 209 PRO HG2 . 18501 2 40 . 2 2 7 7 PRO HG3 H 1 0.887 0.020 . 2 . . . B 209 PRO HG3 . 18501 2 41 . 2 2 7 7 PRO HD2 H 1 2.557 0.020 . 2 . . . B 209 PRO HD2 . 18501 2 42 . 2 2 8 8 PRO HA H 1 4.062 0.020 . 1 . . . B 210 PRO HA . 18501 2 43 . 2 2 8 8 PRO HB2 H 1 2.010 0.020 . 2 . . . B 210 PRO HB2 . 18501 2 44 . 2 2 8 8 PRO HB3 H 1 1.705 0.020 . 2 . . . B 210 PRO HB3 . 18501 2 45 . 2 2 8 8 PRO HG2 H 1 1.656 0.020 . 2 . . . B 210 PRO HG2 . 18501 2 46 . 2 2 8 8 PRO HG3 H 1 1.583 0.003 . 2 . . . B 210 PRO HG3 . 18501 2 47 . 2 2 8 8 PRO HD2 H 1 3.420 0.020 . 2 . . . B 210 PRO HD2 . 18501 2 48 . 2 2 8 8 PRO HD3 H 1 3.189 0.020 . 2 . . . B 210 PRO HD3 . 18501 2 49 . 2 2 9 9 TYR H H 1 8.704 0.020 . 1 . . . B 211 TYR H . 18501 2 50 . 2 2 9 9 TYR HA H 1 3.072 0.020 . 1 . . . B 211 TYR HA . 18501 2 51 . 2 2 9 9 TYR HB2 H 1 2.297 0.020 . 2 . . . B 211 TYR HB2 . 18501 2 52 . 2 2 9 9 TYR HB3 H 1 2.232 0.020 . 2 . . . B 211 TYR HB3 . 18501 2 53 . 2 2 9 9 TYR HD1 H 1 6.384 0.020 . 3 . . . B 211 TYR HD1 . 18501 2 54 . 2 2 9 9 TYR HD2 H 1 6.384 0.020 . 3 . . . B 211 TYR HD2 . 18501 2 55 . 2 2 9 9 TYR HE1 H 1 6.139 0.020 . 3 . . . B 211 TYR HE1 . 18501 2 56 . 2 2 9 9 TYR HE2 H 1 6.139 0.020 . 3 . . . B 211 TYR HE2 . 18501 2 57 . 2 2 10 10 SER H H 1 5.614 0.020 . 1 . . . B 212 SER H . 18501 2 58 . 2 2 10 10 SER HA H 1 4.096 0.679 . 1 . . . B 212 SER HA . 18501 2 59 . 2 2 10 10 SER HB2 H 1 3.590 0.020 . 2 . . . B 212 SER HB2 . 18501 2 60 . 2 2 10 10 SER HB3 H 1 3.353 0.005 . 2 . . . B 212 SER HB3 . 18501 2 61 . 2 2 11 11 ARG H H 1 7.588 0.020 . 1 . . . B 213 ARG H . 18501 2 62 . 2 2 11 11 ARG HA H 1 3.677 0.020 . 1 . . . B 213 ARG HA . 18501 2 63 . 2 2 11 11 ARG HB2 H 1 1.527 0.020 . 2 . . . B 213 ARG HB2 . 18501 2 64 . 2 2 11 11 ARG HB3 H 1 1.252 0.020 . 2 . . . B 213 ARG HB3 . 18501 2 65 . 2 2 11 11 ARG HG2 H 1 0.821 0.020 . 2 . . . B 213 ARG HG2 . 18501 2 66 . 2 2 11 11 ARG HG3 H 1 0.455 0.003 . 2 . . . B 213 ARG HG3 . 18501 2 67 . 2 2 11 11 ARG HD2 H 1 2.732 0.020 . 2 . . . B 213 ARG HD2 . 18501 2 68 . 2 2 11 11 ARG HD3 H 1 2.674 0.002 . 2 . . . B 213 ARG HD3 . 18501 2 69 . 2 2 11 11 ARG HE H 1 7.457 0.093 . 1 . . . B 213 ARG HE . 18501 2 70 . 2 2 12 12 TYR H H 1 8.067 0.001 . 1 . . . B 214 TYR H . 18501 2 71 . 2 2 12 12 TYR HA H 1 4.762 0.020 . 1 . . . B 214 TYR HA . 18501 2 72 . 2 2 12 12 TYR HB2 H 1 2.912 0.020 . 2 . . . B 214 TYR HB2 . 18501 2 73 . 2 2 12 12 TYR HB3 H 1 2.342 0.020 . 2 . . . B 214 TYR HB3 . 18501 2 74 . 2 2 12 12 TYR HD1 H 1 6.898 0.020 . 3 . . . B 214 TYR HD1 . 18501 2 75 . 2 2 12 12 TYR HD2 H 1 6.898 0.020 . 3 . . . B 214 TYR HD2 . 18501 2 76 . 2 2 12 12 TYR HE1 H 1 6.514 0.020 . 3 . . . B 214 TYR HE1 . 18501 2 77 . 2 2 12 12 TYR HE2 H 1 6.514 0.020 . 3 . . . B 214 TYR HE2 . 18501 2 78 . 2 2 13 13 PRO HA H 1 4.006 0.020 . 1 . . . B 215 PRO HA . 18501 2 79 . 2 2 13 13 PRO HB2 H 1 1.815 0.020 . 2 . . . B 215 PRO HB2 . 18501 2 80 . 2 2 13 13 PRO HB3 H 1 1.728 0.009 . 2 . . . B 215 PRO HB3 . 18501 2 81 . 2 2 13 13 PRO HG2 H 1 1.952 0.020 . 2 . . . B 215 PRO HG2 . 18501 2 82 . 2 2 13 13 PRO HD2 H 1 3.676 0.020 . 2 . . . B 215 PRO HD2 . 18501 2 83 . 2 2 13 13 PRO HD3 H 1 3.585 0.003 . 2 . . . B 215 PRO HD3 . 18501 2 84 . 2 2 14 14 MET H H 1 8.490 0.002 . 1 . . . B 216 MET H . 18501 2 85 . 2 2 14 14 MET HA H 1 4.296 0.020 . 1 . . . B 216 MET HA . 18501 2 86 . 2 2 14 14 MET HB2 H 1 1.909 0.020 . 2 . . . B 216 MET HB2 . 18501 2 87 . 2 2 14 14 MET HB3 H 1 1.729 0.020 . 2 . . . B 216 MET HB3 . 18501 2 88 . 2 2 14 14 MET HG2 H 1 1.941 0.020 . 2 . . . B 216 MET HG2 . 18501 2 89 . 2 2 14 14 MET HG3 H 1 1.802 0.036 . 2 . . . B 216 MET HG3 . 18501 2 90 . 2 2 15 15 ASP H H 1 7.736 0.020 . 1 . . . B 217 ASP H . 18501 2 91 . 2 2 15 15 ASP HA H 1 4.133 0.020 . 1 . . . B 217 ASP HA . 18501 2 92 . 2 2 15 15 ASP HB2 H 1 2.440 0.002 . 2 . . . B 217 ASP HB2 . 18501 2 93 . 2 2 15 15 ASP HB3 H 1 2.331 0.002 . 2 . . . B 217 ASP HB3 . 18501 2 stop_ save_