data_18500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18500 _Entry.Title ; Smurf1 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. . 18500 2 Eric Aragon . . . 18500 3 Nina Goerner . . . 18500 4 Qiaoran Xi . . . 18500 5 Tiago Lopes . . . 18500 6 Sheng Gao . . . 18500 7 Joan Massague . . . 18500 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' . 18500 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID SMAD7 . 18500 SMURF1 . 18500 WW . 18500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 281 18500 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 . 18500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LTX 'BMRB Entry Tracking System' 18500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18500 _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 . . . 18500 1 2 Nina Goerner . . . 18500 1 3 Qiaoran Xi . . . 18500 1 4 Tiago Gomes . . . 18500 1 5 Sheng Gao . . . 18500 1 6 Joan Massague . . . 18500 1 7 Maria Macias . J. . 18500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18500 _Assembly.ID 1 _Assembly.Name 'Smurf1 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 'Smurf1 WW2 domain' 1 $SMURF1WW2 A . yes native no no . . . 18500 1 2 'Smad7 derived peptide' 2 $SMAD7 B . yes native no no . . . 18500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SMURF1WW2 _Entity.Sf_category entity _Entity.Sf_framecode SMURF1WW2 _Entity.Entry_ID 18500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SMURF1WW2 _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 ; GPLPPGWEVRSTVSGRIYFV DHNNRTTQFTDPRLH ; _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 4057.533 _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 17543 . "human Smurf1" . . . . . 97.14 35 100.00 100.00 1.66e-15 . . . . 18500 1 2 no PDB 2LB1 . "Structure Of The Second Domain Of Human Smurf1 In Complex With A Human Smad1 Derived Peptide" . . . . . 97.14 35 100.00 100.00 1.66e-15 . . . . 18500 1 3 no PDB 2LTX . "Smurf1 Ww2 Domain In Complex With A Smad7 Derived Peptide" . . . . . 100.00 35 100.00 100.00 2.05e-16 . . . . 18500 1 4 no DBJ BAB13451 . "KIAA1625 protein [Homo sapiens]" . . . . . 100.00 757 100.00 100.00 6.22e-15 . . . . 18500 1 5 no DBJ BAB29770 . "unnamed protein product [Mus musculus]" . . . . . 100.00 553 100.00 100.00 4.81e-15 . . . . 18500 1 6 no DBJ BAE32623 . "unnamed protein product [Mus musculus]" . . . . . 100.00 731 100.00 100.00 6.04e-15 . . . . 18500 1 7 no DBJ BAG11347 . "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" . . . . . 100.00 757 100.00 100.00 6.22e-15 . . . . 18500 1 8 no EMBL CAF92291 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 100.00 774 97.14 97.14 9.95e-14 . . . . 18500 1 9 no GB AAC62434 . "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" . . . . . 100.00 712 100.00 100.00 5.68e-15 . . . . 18500 1 10 no GB AAF08298 . "E3 ubiquitin ligase SMURF1 [Homo sapiens]" . . . . . 100.00 722 100.00 100.00 5.42e-15 . . . . 18500 1 11 no GB AAH29097 . "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" . . . . . 100.00 728 100.00 100.00 6.20e-15 . . . . 18500 1 12 no GB AAI36805 . "SMURF1 protein [Homo sapiens]" . . . . . 100.00 728 100.00 100.00 5.79e-15 . . . . 18500 1 13 no GB AAI44415 . "SMURF1 protein [Homo sapiens]" . . . . . 100.00 728 100.00 100.00 5.52e-15 . . . . 18500 1 14 no REF NP_001033716 . "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" . . . . . 100.00 731 100.00 100.00 5.70e-15 . . . . 18500 1 15 no REF NP_001103068 . "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" . . . . . 100.00 728 100.00 100.00 5.79e-15 . . . . 18500 1 16 no REF NP_001186776 . "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" . . . . . 100.00 728 100.00 100.00 5.79e-15 . . . . 18500 1 17 no REF NP_001244560 . "E3 ubiquitin-protein ligase SMURF1 [Macaca mulatta]" . . . . . 100.00 728 100.00 100.00 5.79e-15 . . . . 18500 1 18 no REF NP_065162 . "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Homo sapiens]" . . . . . 100.00 757 100.00 100.00 6.22e-15 . . . . 18500 1 19 no SP Q9CUN6 . "RecName: Full=E3 ubiquitin-protein ligase SMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName: Full=SMAD-spe" . . . . . 100.00 731 100.00 100.00 5.70e-15 . . . . 18500 1 20 no SP Q9HCE7 . "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=hSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" . . . . . 100.00 757 100.00 100.00 6.22e-15 . . . . 18500 1 21 no TPG DAA15146 . "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" . . . . . 100.00 837 100.00 100.00 9.49e-15 . . . . 18500 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 1 280 GLY . 18500 1 2 281 PRO . 18500 1 3 282 LEU . 18500 1 4 283 PRO . 18500 1 5 284 PRO . 18500 1 6 285 GLY . 18500 1 7 286 TRP . 18500 1 8 287 GLU . 18500 1 9 288 VAL . 18500 1 10 289 ARG . 18500 1 11 290 SER . 18500 1 12 291 THR . 18500 1 13 292 VAL . 18500 1 14 293 SER . 18500 1 15 294 GLY . 18500 1 16 295 ARG . 18500 1 17 296 ILE . 18500 1 18 297 TYR . 18500 1 19 298 PHE . 18500 1 20 299 VAL . 18500 1 21 300 ASP . 18500 1 22 301 HIS . 18500 1 23 302 ASN . 18500 1 24 303 ASN . 18500 1 25 304 ARG . 18500 1 26 305 THR . 18500 1 27 306 THR . 18500 1 28 307 GLN . 18500 1 29 308 PHE . 18500 1 30 309 THR . 18500 1 31 310 ASP . 18500 1 32 311 PRO . 18500 1 33 312 ARG . 18500 1 34 313 LEU . 18500 1 35 314 HIS . 18500 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 18500 1 . PRO 2 2 18500 1 . LEU 3 3 18500 1 . PRO 4 4 18500 1 . PRO 5 5 18500 1 . GLY 6 6 18500 1 . TRP 7 7 18500 1 . GLU 8 8 18500 1 . VAL 9 9 18500 1 . ARG 10 10 18500 1 . SER 11 11 18500 1 . THR 12 12 18500 1 . VAL 13 13 18500 1 . SER 14 14 18500 1 . GLY 15 15 18500 1 . ARG 16 16 18500 1 . ILE 17 17 18500 1 . TYR 18 18 18500 1 . PHE 19 19 18500 1 . VAL 20 20 18500 1 . ASP 21 21 18500 1 . HIS 22 22 18500 1 . ASN 23 23 18500 1 . ASN 24 24 18500 1 . ARG 25 25 18500 1 . THR 26 26 18500 1 . THR 27 27 18500 1 . GLN 28 28 18500 1 . PHE 29 29 18500 1 . THR 30 30 18500 1 . ASP 31 31 18500 1 . PRO 32 32 18500 1 . ARG 33 33 18500 1 . LEU 34 34 18500 1 . HIS 35 35 18500 1 stop_ save_ save_SMAD7 _Entity.Sf_category entity _Entity.Sf_framecode SMAD7 _Entity.Entry_ID 18500 _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 B _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 2015-01-30 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 . . . . 18500 2 2 no BMRB 18501 . SMAD7 . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18500 2 3 no BMRB 18502 . SMAD7 . . . . . 100.00 15 100.00 100.00 3.81e+00 . . . . 18500 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 . . . . 18500 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 . . . . 18500 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 . . . . 18500 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 . . . . 18500 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 . . . . 18500 2 9 no DBJ BAG11040 . "SMAD family member 7 [synthetic construct]" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18500 2 10 no EMBL CAA04182 . "Mad-related protein Smad7 [Mus musculus]" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18500 2 11 no EMBL CAA04183 . "Mad-related protein Smad7B [Mus musculus]" . . . . . 100.00 425 100.00 100.00 2.53e+00 . . . . 18500 2 12 no EMBL CAG12446 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 100.00 456 100.00 100.00 2.57e+00 . . . . 18500 2 13 no EMBL CDQ87305 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 100.00 184 100.00 100.00 1.75e+00 . . . . 18500 2 14 no EMBL CDQ93148 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 100.00 199 100.00 100.00 1.77e+00 . . . . 18500 2 15 no GB AAB81246 . "MAD-related gene SMAD7 [Homo sapiens]" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18500 2 16 no GB AAB81353 . "Smad7 [Mus musculus]" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18500 2 17 no GB AAB81354 . "Smad7 protein [Homo sapiens]" . . . . . 100.00 426 100.00 100.00 2.58e+00 . . . . 18500 2 18 no GB AAC25062 . "Smad7 [Rattus norvegicus]" . . . . . 100.00 425 100.00 100.00 2.58e+00 . . . . 18500 2 19 no GB AAD41130 . "Smad7 protein [Rattus norvegicus]" . . . . . 100.00 426 100.00 100.00 2.60e+00 . . . . 18500 2 20 no REF NP_001036125 . "mothers against decapentaplegic homolog 7 [Mus musculus]" . . . . . 100.00 426 100.00 100.00 2.48e+00 . . . . 18500 2 21 no REF NP_001153135 . "TGF-beta signal pathway antagonist Smad7 [Gallus gallus]" . . . . . 100.00 388 100.00 100.00 2.68e+00 . . . . 18500 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 . . . . 18500 2 23 no REF NP_001231104 . "mothers against decapentaplegic homolog 7 [Sus scrofa]" . . . . . 100.00 425 100.00 100.00 1.48e+00 . . . . 18500 2 24 no REF NP_001268265 . "Smad7 [Oncorhynchus mykiss]" . . . . . 100.00 377 100.00 100.00 2.67e+00 . . . . 18500 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 . . . . 18500 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 . . . . 18500 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 . . . . 18500 2 28 no TPG DAA15864 . "TPA: SMAD family member 7-like [Bos taurus]" . . . . . 100.00 426 100.00 100.00 1.46e+00 . . . . 18500 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 . 18500 2 2 204 LEU . 18500 2 3 205 GLU . 18500 2 4 206 SER . 18500 2 5 207 PRO . 18500 2 6 208 PRO . 18500 2 7 209 PRO . 18500 2 8 210 PRO . 18500 2 9 211 TYR . 18500 2 10 212 SER . 18500 2 11 213 ARG . 18500 2 12 214 TYR . 18500 2 13 215 PRO . 18500 2 14 216 MET . 18500 2 15 217 ASP . 18500 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 18500 2 . LEU 2 2 18500 2 . GLU 3 3 18500 2 . SER 4 4 18500 2 . PRO 5 5 18500 2 . PRO 6 6 18500 2 . PRO 7 7 18500 2 . PRO 8 8 18500 2 . TYR 9 9 18500 2 . SER 10 10 18500 2 . ARG 11 11 18500 2 . TYR 12 12 18500 2 . PRO 13 13 18500 2 . MET 14 14 18500 2 . ASP 15 15 18500 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 18500 _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 $SMURF1WW2 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18500 1 2 2 $SMAD7 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18500 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 18500 _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 $SMURF1WW2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . BL21 . . . . . . . . . . . . . . petM11 . . . . . . 18500 1 2 2 $SMAD7 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Homonuclear _Sample.Sf_category sample _Sample.Sf_framecode Homonuclear _Sample.Entry_ID 18500 _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 SMURF1WW2 'natural abundance' . . 1 $SMURF1WW2 . . 1 . . mM . . . . 18500 1 2 SMAD7 'natural abundance' . . 2 $SMAD7 . . 2 . . mM . . . . 18500 1 3 TRIS '[U-100% 2H]' . . . . . . 20 . . mM . . . . 18500 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18500 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18500 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18500 1 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 18500 _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 SMURF1WW2 '[U-100% 13C; U-100% 15N]' . . 1 $SMURF1WW2 . . 1 . . mM . . . . 18500 2 2 SMAD7 'natural abundance' . . 2 $SMAD7 . . 3 . . mM . . . . 18500 2 3 TRIS '[U-100% 2H]' . . . . . . 20 . . mM . . . . 18500 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18500 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18500 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18500 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 18500 _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 18500 1 pressure 1 . atm 18500 1 temperature 285 . K 18500 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18500 _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' . . 18500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18500 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18500 _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' . . 18500 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18500 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18500 _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' . . 18500 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18500 3 'peak picking' 18500 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 18500 _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' . . 18500 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18500 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 18500 _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 18500 _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 . . . 18500 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 18500 _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 . . . . . . . . . . . . . . . . 18500 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Homonuclear isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18500 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Homonuclear isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18500 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18500 1 5 '3D HNCACB' no . . . . . . . . . . 2 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18500 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 18500 _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 . . . . . . . . . 18500 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 18500 _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' . . . 18500 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 3.854 0.02 . 2 . . . A 280 GLY HA2 . 18500 1 2 . 1 1 1 1 GLY HA3 H 1 3.782 0.02 . 2 . . . A 280 GLY HA3 . 18500 1 3 . 1 1 1 1 GLY H H 1 8.122 0.02 . 1 . . . A 280 GLY H1 . 18500 1 4 . 1 1 2 2 PRO HA H 1 3.960 0.02 . 1 . . . A 281 PRO HA . 18500 1 5 . 1 1 3 3 LEU H H 1 7.607 0.02 . 1 . . . A 282 LEU H . 18500 1 6 . 1 1 3 3 LEU HA H 1 4.301 0.02 . 1 . . . A 282 LEU HA . 18500 1 7 . 1 1 3 3 LEU HB2 H 1 1.179 0.02 . 2 . . . A 282 LEU HB2 . 18500 1 8 . 1 1 3 3 LEU HB3 H 1 0.824 0.02 . 2 . . . A 282 LEU HB3 . 18500 1 9 . 1 1 3 3 LEU HG H 1 0.858 0.02 . 1 . . . A 282 LEU HG . 18500 1 10 . 1 1 3 3 LEU HD11 H 1 0.591 0.02 . 2 . . . A 282 LEU HD11 . 18500 1 11 . 1 1 3 3 LEU HD12 H 1 0.591 0.02 . 2 . . . A 282 LEU HD12 . 18500 1 12 . 1 1 3 3 LEU HD13 H 1 0.591 0.02 . 2 . . . A 282 LEU HD13 . 18500 1 13 . 1 1 3 3 LEU HD21 H 1 0.557 0.02 . 2 . . . A 282 LEU HD21 . 18500 1 14 . 1 1 3 3 LEU HD22 H 1 0.557 0.02 . 2 . . . A 282 LEU HD22 . 18500 1 15 . 1 1 3 3 LEU HD23 H 1 0.557 0.02 . 2 . . . A 282 LEU HD23 . 18500 1 16 . 1 1 4 4 PRO HA H 1 4.499 0.02 . 1 . . . A 283 PRO HA . 18500 1 17 . 1 1 4 4 PRO HB2 H 1 2.192 0.02 . 2 . . . A 283 PRO HB2 . 18500 1 18 . 1 1 4 4 PRO HB3 H 1 1.681 0.02 . 2 . . . A 283 PRO HB3 . 18500 1 19 . 1 1 4 4 PRO HG2 H 1 1.456 0.02 . 2 . . . A 283 PRO HG2 . 18500 1 20 . 1 1 4 4 PRO HG3 H 1 1.060 0.02 . 2 . . . A 283 PRO HG3 . 18500 1 21 . 1 1 4 4 PRO HD2 H 1 3.668 0.02 . 2 . . . A 283 PRO HD2 . 18500 1 22 . 1 1 4 4 PRO HD3 H 1 3.467 0.02 . 2 . . . A 283 PRO HD3 . 18500 1 23 . 1 1 5 5 PRO HA H 1 4.249 0.02 . 1 . . . A 284 PRO HA . 18500 1 24 . 1 1 5 5 PRO HB2 H 1 2.190 0.02 . 2 . . . A 284 PRO HB2 . 18500 1 25 . 1 1 5 5 PRO HB3 H 1 1.876 0.02 . 2 . . . A 284 PRO HB3 . 18500 1 26 . 1 1 5 5 PRO HG2 H 1 1.247 0.02 . 2 . . . A 284 PRO HG2 . 18500 1 27 . 1 1 5 5 PRO HG3 H 1 1.853 0.02 . 2 . . . A 284 PRO HG3 . 18500 1 28 . 1 1 5 5 PRO HD2 H 1 3.456 0.02 . 2 . . . A 284 PRO HD2 . 18500 1 29 . 1 1 5 5 PRO HD3 H 1 3.327 0.02 . 2 . . . A 284 PRO HD3 . 18500 1 30 . 1 1 6 6 GLY H H 1 8.834 0.02 . 1 . . . A 285 GLY H . 18500 1 31 . 1 1 6 6 GLY HA2 H 1 3.593 0.02 . 2 . . . A 285 GLY HA2 . 18500 1 32 . 1 1 6 6 GLY HA3 H 1 4.056 0.02 . 2 . . . A 285 GLY HA3 . 18500 1 33 . 1 1 7 7 TRP H H 1 7.512 0.02 . 1 . . . A 286 TRP H . 18500 1 34 . 1 1 7 7 TRP HA H 1 5.823 0.02 . 1 . . . A 286 TRP HA . 18500 1 35 . 1 1 7 7 TRP HB2 H 1 3.063 0.02 . 2 . . . A 286 TRP HB2 . 18500 1 36 . 1 1 7 7 TRP HB3 H 1 2.869 0.02 . 2 . . . A 286 TRP HB3 . 18500 1 37 . 1 1 7 7 TRP HD1 H 1 6.861 0.02 . 1 . . . A 286 TRP HD1 . 18500 1 38 . 1 1 7 7 TRP HE1 H 1 9.993 0.02 . 1 . . . A 286 TRP HE1 . 18500 1 39 . 1 1 7 7 TRP HE3 H 1 6.998 0.02 . 1 . . . A 286 TRP HE3 . 18500 1 40 . 1 1 7 7 TRP HZ2 H 1 7.157 0.02 . 1 . . . A 286 TRP HZ2 . 18500 1 41 . 1 1 7 7 TRP HZ3 H 1 6.819 0.02 . 1 . . . A 286 TRP HZ3 . 18500 1 42 . 1 1 7 7 TRP HH2 H 1 6.464 0.02 . 1 . . . A 286 TRP HH2 . 18500 1 43 . 1 1 8 8 GLU H H 1 9.279 0.02 . 1 . . . A 287 GLU H . 18500 1 44 . 1 1 8 8 GLU HA H 1 4.565 0.02 . 1 . . . A 287 GLU HA . 18500 1 45 . 1 1 8 8 GLU HB2 H 1 1.852 0.02 . 2 . . . A 287 GLU HB2 . 18500 1 46 . 1 1 8 8 GLU HB3 H 1 1.780 0.02 . 2 . . . A 287 GLU HB3 . 18500 1 47 . 1 1 8 8 GLU HG2 H 1 2.459 0.02 . 2 . . . A 287 GLU HG2 . 18500 1 48 . 1 1 8 8 GLU HG3 H 1 1.985 0.02 . 2 . . . A 287 GLU HG3 . 18500 1 49 . 1 1 9 9 VAL H H 1 8.343 0.02 . 1 . . . A 288 VAL H . 18500 1 50 . 1 1 9 9 VAL HA H 1 4.342 0.02 . 1 . . . A 288 VAL HA . 18500 1 51 . 1 1 9 9 VAL HB H 1 1.597 0.02 . 1 . . . A 288 VAL HB . 18500 1 52 . 1 1 9 9 VAL HG11 H 1 0.599 0.02 . 2 . . . A 288 VAL HG11 . 18500 1 53 . 1 1 9 9 VAL HG12 H 1 0.599 0.02 . 2 . . . A 288 VAL HG12 . 18500 1 54 . 1 1 9 9 VAL HG13 H 1 0.599 0.02 . 2 . . . A 288 VAL HG13 . 18500 1 55 . 1 1 9 9 VAL HG21 H 1 0.561 0.02 . 2 . . . A 288 VAL HG21 . 18500 1 56 . 1 1 9 9 VAL HG22 H 1 0.561 0.02 . 2 . . . A 288 VAL HG22 . 18500 1 57 . 1 1 9 9 VAL HG23 H 1 0.561 0.02 . 2 . . . A 288 VAL HG23 . 18500 1 58 . 1 1 10 10 ARG H H 1 8.146 0.02 . 1 . . . A 289 ARG H . 18500 1 59 . 1 1 10 10 ARG HA H 1 4.246 0.02 . 1 . . . A 289 ARG HA . 18500 1 60 . 1 1 10 10 ARG HB2 H 1 1.208 0.02 . 2 . . . A 289 ARG HB2 . 18500 1 61 . 1 1 10 10 ARG HB3 H 1 0.583 0.02 . 2 . . . A 289 ARG HB3 . 18500 1 62 . 1 1 10 10 ARG HG2 H 1 0.833 0.02 . 2 . . . A 289 ARG HG2 . 18500 1 63 . 1 1 10 10 ARG HG3 H 1 -0.102 0.02 . 2 . . . A 289 ARG HG3 . 18500 1 64 . 1 1 10 10 ARG HD2 H 1 3.037 0.02 . 2 . . . A 289 ARG HD2 . 18500 1 65 . 1 1 10 10 ARG HD3 H 1 2.842 0.02 . 2 . . . A 289 ARG HD3 . 18500 1 66 . 1 1 11 11 SER H H 1 7.932 0.02 . 1 . . . A 290 SER H . 18500 1 67 . 1 1 11 11 SER HA H 1 5.389 0.02 . 1 . . . A 290 SER HA . 18500 1 68 . 1 1 11 11 SER HB2 H 1 3.419 0.02 . 2 . . . A 290 SER HB2 . 18500 1 69 . 1 1 11 11 SER HB3 H 1 3.366 0.02 . 2 . . . A 290 SER HB3 . 18500 1 70 . 1 1 12 12 THR H H 1 9.241 0.02 . 1 . . . A 291 THR H . 18500 1 71 . 1 1 12 12 THR HA H 1 4.539 0.02 . 1 . . . A 291 THR HA . 18500 1 72 . 1 1 12 12 THR HG21 H 1 1.232 0.02 . 1 . . . A 291 THR HG21 . 18500 1 73 . 1 1 12 12 THR HG22 H 1 1.232 0.02 . 1 . . . A 291 THR HG22 . 18500 1 74 . 1 1 12 12 THR HG23 H 1 1.232 0.02 . 1 . . . A 291 THR HG23 . 18500 1 75 . 1 1 13 13 VAL H H 1 8.922 0.02 . 1 . . . A 292 VAL H . 18500 1 76 . 1 1 13 13 VAL HA H 1 3.754 0.02 . 1 . . . A 292 VAL HA . 18500 1 77 . 1 1 13 13 VAL HB H 1 1.999 0.02 . 1 . . . A 292 VAL HB . 18500 1 78 . 1 1 13 13 VAL HG11 H 1 0.855 0.02 . 2 . . . A 292 VAL HG11 . 18500 1 79 . 1 1 13 13 VAL HG12 H 1 0.855 0.02 . 2 . . . A 292 VAL HG12 . 18500 1 80 . 1 1 13 13 VAL HG13 H 1 0.855 0.02 . 2 . . . A 292 VAL HG13 . 18500 1 81 . 1 1 13 13 VAL HG21 H 1 0.819 0.02 . 2 . . . A 292 VAL HG21 . 18500 1 82 . 1 1 13 13 VAL HG22 H 1 0.819 0.02 . 2 . . . A 292 VAL HG22 . 18500 1 83 . 1 1 13 13 VAL HG23 H 1 0.819 0.02 . 2 . . . A 292 VAL HG23 . 18500 1 84 . 1 1 14 14 SER H H 1 8.371 0.02 . 1 . . . A 293 SER H . 18500 1 85 . 1 1 14 14 SER HA H 1 4.232 0.02 . 1 . . . A 293 SER HA . 18500 1 86 . 1 1 14 14 SER HB2 H 1 4.078 0.02 . 2 . . . A 293 SER HB2 . 18500 1 87 . 1 1 15 15 GLY H H 1 7.875 0.02 . 1 . . . A 294 GLY H . 18500 1 88 . 1 1 15 15 GLY HA2 H 1 3.463 0.02 . 2 . . . A 294 GLY HA2 . 18500 1 89 . 1 1 15 15 GLY HA3 H 1 4.101 0.02 . 2 . . . A 294 GLY HA3 . 18500 1 90 . 1 1 16 16 ARG H H 1 7.416 0.02 . 1 . . . A 295 ARG H . 18500 1 91 . 1 1 16 16 ARG HA H 1 4.220 0.02 . 1 . . . A 295 ARG HA . 18500 1 92 . 1 1 16 16 ARG HB2 H 1 1.442 0.02 . 2 . . . A 295 ARG HB2 . 18500 1 93 . 1 1 16 16 ARG HB3 H 1 1.214 0.02 . 2 . . . A 295 ARG HB3 . 18500 1 94 . 1 1 16 16 ARG HG2 H 1 1.798 0.02 . 2 . . . A 295 ARG HG2 . 18500 1 95 . 1 1 16 16 ARG HG3 H 1 1.569 0.02 . 2 . . . A 295 ARG HG3 . 18500 1 96 . 1 1 16 16 ARG HD2 H 1 2.746 0.02 . 2 . . . A 295 ARG HD2 . 18500 1 97 . 1 1 16 16 ARG HD3 H 1 2.568 0.02 . 2 . . . A 295 ARG HD3 . 18500 1 98 . 1 1 17 17 ILE H H 1 8.385 0.02 . 1 . . . A 296 ILE H . 18500 1 99 . 1 1 17 17 ILE HA H 1 4.406 0.02 . 1 . . . A 296 ILE HA . 18500 1 100 . 1 1 17 17 ILE HB H 1 1.571 0.02 . 1 . . . A 296 ILE HB . 18500 1 101 . 1 1 17 17 ILE HG12 H 1 1.353 0.02 . 2 . . . A 296 ILE HG12 . 18500 1 102 . 1 1 17 17 ILE HG13 H 1 0.798 0.02 . 2 . . . A 296 ILE HG13 . 18500 1 103 . 1 1 17 17 ILE HG21 H 1 0.617 0.02 . 1 . . . A 296 ILE HG21 . 18500 1 104 . 1 1 17 17 ILE HG22 H 1 0.617 0.02 . 1 . . . A 296 ILE HG22 . 18500 1 105 . 1 1 17 17 ILE HG23 H 1 0.617 0.02 . 1 . . . A 296 ILE HG23 . 18500 1 106 . 1 1 17 17 ILE HD11 H 1 0.421 0.02 . 1 . . . A 296 ILE HD11 . 18500 1 107 . 1 1 17 17 ILE HD12 H 1 0.421 0.02 . 1 . . . A 296 ILE HD12 . 18500 1 108 . 1 1 17 17 ILE HD13 H 1 0.421 0.02 . 1 . . . A 296 ILE HD13 . 18500 1 109 . 1 1 18 18 TYR H H 1 8.638 0.02 . 1 . . . A 297 TYR H . 18500 1 110 . 1 1 18 18 TYR HA H 1 4.679 0.02 . 1 . . . A 297 TYR HA . 18500 1 111 . 1 1 18 18 TYR HB2 H 1 2.696 0.02 . 2 . . . A 297 TYR HB2 . 18500 1 112 . 1 1 18 18 TYR HB3 H 1 2.331 0.02 . 2 . . . A 297 TYR HB3 . 18500 1 113 . 1 1 18 18 TYR HD1 H 1 6.611 0.02 . 3 . . . A 297 TYR HD1 . 18500 1 114 . 1 1 18 18 TYR HE1 H 1 6.112 0.02 . 3 . . . A 297 TYR HE1 . 18500 1 115 . 1 1 19 19 PHE H H 1 8.897 0.02 . 1 . . . A 298 PHE H . 18500 1 116 . 1 1 19 19 PHE HA H 1 4.965 0.02 . 1 . . . A 298 PHE HA . 18500 1 117 . 1 1 19 19 PHE HB2 H 1 3.082 0.02 . 2 . . . A 298 PHE HB2 . 18500 1 118 . 1 1 19 19 PHE HB3 H 1 2.866 0.02 . 2 . . . A 298 PHE HB3 . 18500 1 119 . 1 1 19 19 PHE HD1 H 1 7.164 0.02 . 3 . . . A 298 PHE HD1 . 18500 1 120 . 1 1 19 19 PHE HE1 H 1 7.119 0.02 . 3 . . . A 298 PHE HE1 . 18500 1 121 . 1 1 19 19 PHE HZ H 1 6.997 0.02 . 1 . . . A 298 PHE HZ . 18500 1 122 . 1 1 20 20 VAL H H 1 9.228 0.02 . 1 . . . A 299 VAL H . 18500 1 123 . 1 1 20 20 VAL HA H 1 4.105 0.02 . 1 . . . A 299 VAL HA . 18500 1 124 . 1 1 20 20 VAL HB H 1 1.529 0.02 . 1 . . . A 299 VAL HB . 18500 1 125 . 1 1 20 20 VAL HG11 H 1 0.466 0.02 . 2 . . . A 299 VAL HG11 . 18500 1 126 . 1 1 20 20 VAL HG12 H 1 0.466 0.02 . 2 . . . A 299 VAL HG12 . 18500 1 127 . 1 1 20 20 VAL HG13 H 1 0.466 0.02 . 2 . . . A 299 VAL HG13 . 18500 1 128 . 1 1 20 20 VAL HG21 H 1 0.133 0.02 . 2 . . . A 299 VAL HG21 . 18500 1 129 . 1 1 20 20 VAL HG22 H 1 0.133 0.02 . 2 . . . A 299 VAL HG22 . 18500 1 130 . 1 1 20 20 VAL HG23 H 1 0.133 0.02 . 2 . . . A 299 VAL HG23 . 18500 1 131 . 1 1 21 21 ASP H H 1 7.999 0.02 . 1 . . . A 300 ASP H . 18500 1 132 . 1 1 21 21 ASP HA H 1 3.312 0.02 . 1 . . . A 300 ASP HA . 18500 1 133 . 1 1 21 21 ASP HB2 H 1 2.025 0.02 . 2 . . . A 300 ASP HB2 . 18500 1 134 . 1 1 21 21 ASP HB3 H 1 -0.226 0.02 . 2 . . . A 300 ASP HB3 . 18500 1 135 . 1 1 22 22 HIS H H 1 8.519 0.02 . 1 . . . A 301 HIS H . 18500 1 136 . 1 1 22 22 HIS HA H 1 4.136 0.02 . 1 . . . A 301 HIS HA . 18500 1 137 . 1 1 22 22 HIS HB2 H 1 3.084 0.02 . 2 . . . A 301 HIS HB2 . 18500 1 138 . 1 1 22 22 HIS HB3 H 1 2.829 0.02 . 2 . . . A 301 HIS HB3 . 18500 1 139 . 1 1 22 22 HIS HD1 H 1 7.144 0.02 . 1 . . . A 301 HIS HD1 . 18500 1 140 . 1 1 22 22 HIS HD2 H 1 6.667 0.02 . 1 . . . A 301 HIS HD2 . 18500 1 141 . 1 1 22 22 HIS HE1 H 1 7.513 0.02 . 1 . . . A 301 HIS HE1 . 18500 1 142 . 1 1 23 23 ASN H H 1 8.259 0.02 . 1 . . . A 302 ASN H . 18500 1 143 . 1 1 23 23 ASN HA H 1 4.180 0.02 . 1 . . . A 302 ASN HA . 18500 1 144 . 1 1 23 23 ASN HB2 H 1 2.821 0.02 . 2 . . . A 302 ASN HB2 . 18500 1 145 . 1 1 23 23 ASN HB3 H 1 2.387 0.02 . 2 . . . A 302 ASN HB3 . 18500 1 146 . 1 1 23 23 ASN HD21 H 1 7.421 0.02 . 2 . . . A 302 ASN HD21 . 18500 1 147 . 1 1 23 23 ASN HD22 H 1 6.430 0.02 . 2 . . . A 302 ASN HD22 . 18500 1 148 . 1 1 24 24 ASN H H 1 6.616 0.02 . 1 . . . A 303 ASN H . 18500 1 149 . 1 1 24 24 ASN HA H 1 4.411 0.02 . 1 . . . A 303 ASN HA . 18500 1 150 . 1 1 24 24 ASN HB2 H 1 2.399 0.02 . 2 . . . A 303 ASN HB2 . 18500 1 151 . 1 1 24 24 ASN HB3 H 1 2.004 0.02 . 2 . . . A 303 ASN HB3 . 18500 1 152 . 1 1 24 24 ASN HD21 H 1 8.248 0.02 . 2 . . . A 303 ASN HD21 . 18500 1 153 . 1 1 24 24 ASN HD22 H 1 6.763 0.02 . 2 . . . A 303 ASN HD22 . 18500 1 154 . 1 1 25 25 ARG H H 1 7.958 0.02 . 1 . . . A 304 ARG H . 18500 1 155 . 1 1 25 25 ARG HA H 1 1.995 0.02 . 1 . . . A 304 ARG HA . 18500 1 156 . 1 1 25 25 ARG HB2 H 1 1.633 0.02 . 2 . . . A 304 ARG HB2 . 18500 1 157 . 1 1 25 25 ARG HG2 H 1 0.857 0.02 . 2 . . . A 304 ARG HG2 . 18500 1 158 . 1 1 25 25 ARG HG3 H 1 0.808 0.02 . 2 . . . A 304 ARG HG3 . 18500 1 159 . 1 1 25 25 ARG HD2 H 1 2.836 0.02 . 2 . . . A 304 ARG HD2 . 18500 1 160 . 1 1 26 26 THR H H 1 6.815 0.02 . 1 . . . A 305 THR H . 18500 1 161 . 1 1 26 26 THR HA H 1 4.531 0.02 . 1 . . . A 305 THR HA . 18500 1 162 . 1 1 26 26 THR HB H 1 3.945 0.02 . 1 . . . A 305 THR HB . 18500 1 163 . 1 1 26 26 THR HG21 H 1 0.748 0.02 . 1 . . . A 305 THR HG21 . 18500 1 164 . 1 1 26 26 THR HG22 H 1 0.748 0.02 . 1 . . . A 305 THR HG22 . 18500 1 165 . 1 1 26 26 THR HG23 H 1 0.748 0.02 . 1 . . . A 305 THR HG23 . 18500 1 166 . 1 1 27 27 THR H H 1 7.982 0.02 . 1 . . . A 306 THR H . 18500 1 167 . 1 1 27 27 THR HA H 1 5.280 0.02 . 1 . . . A 306 THR HA . 18500 1 168 . 1 1 27 27 THR HB H 1 3.910 0.02 . 1 . . . A 306 THR HB . 18500 1 169 . 1 1 27 27 THR HG21 H 1 0.957 0.02 . 1 . . . A 306 THR HG21 . 18500 1 170 . 1 1 27 27 THR HG22 H 1 0.957 0.02 . 1 . . . A 306 THR HG22 . 18500 1 171 . 1 1 27 27 THR HG23 H 1 0.957 0.02 . 1 . . . A 306 THR HG23 . 18500 1 172 . 1 1 28 28 GLN H H 1 8.973 0.02 . 1 . . . A 307 GLN H . 18500 1 173 . 1 1 28 28 GLN HA H 1 4.654 0.02 . 1 . . . A 307 GLN HA . 18500 1 174 . 1 1 28 28 GLN HB2 H 1 2.280 0.02 . 2 . . . A 307 GLN HB2 . 18500 1 175 . 1 1 28 28 GLN HB3 H 1 2.027 0.02 . 2 . . . A 307 GLN HB3 . 18500 1 176 . 1 1 28 28 GLN HG2 H 1 2.617 0.02 . 2 . . . A 307 GLN HG2 . 18500 1 177 . 1 1 28 28 GLN HG3 H 1 2.396 0.02 . 2 . . . A 307 GLN HG3 . 18500 1 178 . 1 1 29 29 PHE H H 1 9.263 0.02 . 1 . . . A 308 PHE H . 18500 1 179 . 1 1 29 29 PHE HA H 1 4.887 0.02 . 1 . . . A 308 PHE HA . 18500 1 180 . 1 1 29 29 PHE HB2 H 1 3.357 0.02 . 2 . . . A 308 PHE HB2 . 18500 1 181 . 1 1 29 29 PHE HB3 H 1 2.773 0.02 . 2 . . . A 308 PHE HB3 . 18500 1 182 . 1 1 29 29 PHE HD2 H 1 7.428 0.02 . 3 . . . A 308 PHE HD2 . 18500 1 183 . 1 1 29 29 PHE HE2 H 1 6.914 0.02 . 3 . . . A 308 PHE HE2 . 18500 1 184 . 1 1 30 30 THR H H 1 7.231 0.02 . 1 . . . A 309 THR H . 18500 1 185 . 1 1 30 30 THR HA H 1 4.123 0.02 . 1 . . . A 309 THR HA . 18500 1 186 . 1 1 30 30 THR HB H 1 3.751 0.02 . 1 . . . A 309 THR HB . 18500 1 187 . 1 1 30 30 THR HG21 H 1 0.938 0.02 . 1 . . . A 309 THR HG21 . 18500 1 188 . 1 1 30 30 THR HG22 H 1 0.938 0.02 . 1 . . . A 309 THR HG22 . 18500 1 189 . 1 1 30 30 THR HG23 H 1 0.938 0.02 . 1 . . . A 309 THR HG23 . 18500 1 190 . 1 1 31 31 ASP H H 1 8.346 0.02 . 1 . . . A 310 ASP H . 18500 1 191 . 1 1 31 31 ASP HA H 1 2.514 0.02 . 1 . . . A 310 ASP HA . 18500 1 192 . 1 1 31 31 ASP HB2 H 1 2.351 0.02 . 2 . . . A 310 ASP HB2 . 18500 1 193 . 1 1 31 31 ASP HB3 H 1 1.971 0.02 . 2 . . . A 310 ASP HB3 . 18500 1 194 . 1 1 32 32 PRO HA H 1 3.696 0.02 . 1 . . . A 311 PRO HA . 18500 1 195 . 1 1 32 32 PRO HB2 H 1 0.689 0.02 . 2 . . . A 311 PRO HB2 . 18500 1 196 . 1 1 32 32 PRO HB3 H 1 0.577 0.02 . 2 . . . A 311 PRO HB3 . 18500 1 197 . 1 1 32 32 PRO HG2 H 1 0.285 0.02 . 2 . . . A 311 PRO HG2 . 18500 1 198 . 1 1 32 32 PRO HG3 H 1 -0.031 0.02 . 2 . . . A 311 PRO HG3 . 18500 1 199 . 1 1 32 32 PRO HD2 H 1 2.352 0.02 . 2 . . . A 311 PRO HD2 . 18500 1 200 . 1 1 33 33 ARG H H 1 8.394 0.02 . 1 . . . A 312 ARG H . 18500 1 201 . 1 1 33 33 ARG HA H 1 3.675 0.02 . 1 . . . A 312 ARG HA . 18500 1 202 . 1 1 33 33 ARG HB2 H 1 0.897 0.02 . 2 . . . A 312 ARG HB2 . 18500 1 203 . 1 1 33 33 ARG HB3 H 1 0.883 0.02 . 2 . . . A 312 ARG HB3 . 18500 1 204 . 1 1 33 33 ARG HG2 H 1 1.565 0.02 . 2 . . . A 312 ARG HG2 . 18500 1 205 . 1 1 33 33 ARG HG3 H 1 1.458 0.02 . 2 . . . A 312 ARG HG3 . 18500 1 206 . 1 1 33 33 ARG HD2 H 1 2.539 0.02 . 2 . . . A 312 ARG HD2 . 18500 1 207 . 1 1 33 33 ARG HE H 1 8.632 0.02 . 1 . . . A 312 ARG HE . 18500 1 208 . 1 1 34 34 LEU H H 1 6.912 0.02 . 1 . . . A 313 LEU H . 18500 1 209 . 1 1 34 34 LEU HA H 1 3.952 0.02 . 1 . . . A 313 LEU HA . 18500 1 210 . 1 1 34 34 LEU HB2 H 1 1.240 0.02 . 2 . . . A 313 LEU HB2 . 18500 1 211 . 1 1 34 34 LEU HB3 H 1 1.167 0.02 . 2 . . . A 313 LEU HB3 . 18500 1 212 . 1 1 34 34 LEU HG H 1 1.357 0.02 . 1 . . . A 313 LEU HG . 18500 1 213 . 1 1 34 34 LEU HD11 H 1 0.683 0.02 . 2 . . . A 313 LEU HD11 . 18500 1 214 . 1 1 34 34 LEU HD12 H 1 0.683 0.02 . 2 . . . A 313 LEU HD12 . 18500 1 215 . 1 1 34 34 LEU HD13 H 1 0.683 0.02 . 2 . . . A 313 LEU HD13 . 18500 1 216 . 1 1 34 34 LEU HD21 H 1 0.547 0.02 . 2 . . . A 313 LEU HD21 . 18500 1 217 . 1 1 34 34 LEU HD22 H 1 0.547 0.02 . 2 . . . A 313 LEU HD22 . 18500 1 218 . 1 1 34 34 LEU HD23 H 1 0.547 0.02 . 2 . . . A 313 LEU HD23 . 18500 1 219 . 1 1 35 35 HIS H H 1 7.599 0.02 . 1 . . . A 314 HIS H . 18500 1 220 . 1 1 35 35 HIS HA H 1 4.140 0.02 . 1 . . . A 314 HIS HA . 18500 1 221 . 1 1 35 35 HIS HB2 H 1 2.927 0.02 . 2 . . . A 314 HIS HB2 . 18500 1 222 . 1 1 35 35 HIS HB3 H 1 2.766 0.02 . 2 . . . A 314 HIS HB3 . 18500 1 223 . 2 2 1 1 GLU HA H 1 4.109 0.02 . 1 . . . B 203 GLU HA . 18500 1 224 . 2 2 1 1 GLU HB2 H 1 1.789 0.02 . 2 . . . B 203 GLU HB2 . 18500 1 225 . 2 2 1 1 GLU HB3 H 1 1.711 0.02 . 2 . . . B 203 GLU HB3 . 18500 1 226 . 2 2 1 1 GLU HG2 H 1 2.011 0.02 . 2 . . . B 203 GLU HG2 . 18500 1 227 . 2 2 1 1 GLU H H 1 8.279 0.02 . 1 . . . B 203 GLU H1 . 18500 1 228 . 2 2 2 2 LEU H H 1 8.250 0.02 . 1 . . . B 204 LEU H . 18500 1 229 . 2 2 2 2 LEU HA H 1 3.973 0.02 . 1 . . . B 204 LEU HA . 18500 1 230 . 2 2 2 2 LEU HB2 H 1 1.411 0.02 . 2 . . . B 204 LEU HB2 . 18500 1 231 . 2 2 2 2 LEU HB3 H 1 1.344 0.02 . 2 . . . B 204 LEU HB3 . 18500 1 232 . 2 2 2 2 LEU HG H 1 0.998 0.02 . 1 . . . B 204 LEU HG . 18500 1 233 . 2 2 3 3 GLU H H 1 8.198 0.02 . 1 . . . B 205 GLU H . 18500 1 234 . 2 2 3 3 GLU HA H 1 4.109 0.02 . 1 . . . B 205 GLU HA . 18500 1 235 . 2 2 3 3 GLU HB2 H 1 1.777 0.02 . 2 . . . B 205 GLU HB2 . 18500 1 236 . 2 2 3 3 GLU HB3 H 1 1.633 0.02 . 2 . . . B 205 GLU HB3 . 18500 1 237 . 2 2 3 3 GLU HG2 H 1 2.033 0.02 . 2 . . . B 205 GLU HG2 . 18500 1 238 . 2 2 4 4 SER H H 1 8.238 0.02 . 1 . . . B 206 SER H . 18500 1 239 . 2 2 4 4 SER HA H 1 4.506 0.02 . 1 . . . B 206 SER HA . 18500 1 240 . 2 2 4 4 SER HB2 H 1 3.861 0.02 . 2 . . . B 206 SER HB2 . 18500 1 241 . 2 2 4 4 SER HB3 H 1 3.802 0.02 . 2 . . . B 206 SER HB3 . 18500 1 242 . 2 2 5 5 PRO HA H 1 4.485 0.02 . 1 . . . B 207 PRO HA . 18500 1 243 . 2 2 5 5 PRO HB2 H 1 3.028 0.02 . 2 . . . B 207 PRO HB2 . 18500 1 244 . 2 2 5 5 PRO HG2 H 1 1.795 0.02 . 2 . . . B 207 PRO HG2 . 18500 1 245 . 2 2 5 5 PRO HD2 H 1 3.166 0.02 . 2 . . . B 207 PRO HD2 . 18500 1 246 . 2 2 5 5 PRO HD3 H 1 3.372 0.02 . 2 . . . B 207 PRO HD3 . 18500 1 247 . 2 2 6 6 PRO HA H 1 4.475 0.02 . 1 . . . B 208 PRO HA . 18500 1 248 . 2 2 6 6 PRO HB2 H 1 0.965 0.02 . 2 . . . B 208 PRO HB2 . 18500 1 249 . 2 2 6 6 PRO HB3 H 1 0.327 0.02 . 2 . . . B 208 PRO HB3 . 18500 1 250 . 2 2 6 6 PRO HD2 H 1 2.095 0.02 . 2 . . . B 208 PRO HD2 . 18500 1 251 . 2 2 6 6 PRO HD3 H 1 1.658 0.02 . 2 . . . B 208 PRO HD3 . 18500 1 252 . 2 2 7 7 PRO HA H 1 4.642 0.02 . 1 . . . B 209 PRO HA . 18500 1 253 . 2 2 7 7 PRO HB2 H 1 2.116 0.02 . 2 . . . B 209 PRO HB2 . 18500 1 254 . 2 2 7 7 PRO HG2 H 1 1.775 0.02 . 2 . . . B 209 PRO HG2 . 18500 1 255 . 2 2 7 7 PRO HG3 H 1 0.894 0.02 . 2 . . . B 209 PRO HG3 . 18500 1 256 . 2 2 7 7 PRO HD2 H 1 3.582 0.02 . 2 . . . B 209 PRO HD2 . 18500 1 257 . 2 2 7 7 PRO HD3 H 1 3.364 0.02 . 2 . . . B 209 PRO HD3 . 18500 1 258 . 2 2 8 8 PRO HD2 H 1 3.518 0.02 . 2 . . . B 210 PRO HD2 . 18500 1 259 . 2 2 8 8 PRO HD3 H 1 3.359 0.02 . 2 . . . B 210 PRO HD3 . 18500 1 260 . 2 2 9 9 TYR H H 1 8.240 0.02 . 1 . . . B 211 TYR H . 18500 1 261 . 2 2 9 9 TYR HA H 1 3.551 0.02 . 1 . . . B 211 TYR HA . 18500 1 262 . 2 2 9 9 TYR HB2 H 1 2.905 0.02 . 2 . . . B 211 TYR HB2 . 18500 1 263 . 2 2 9 9 TYR HB3 H 1 2.817 0.02 . 2 . . . B 211 TYR HB3 . 18500 1 264 . 2 2 9 9 TYR HD1 H 1 6.558 0.02 . 3 . . . B 211 TYR HD1 . 18500 1 265 . 2 2 9 9 TYR HD2 H 1 6.558 0.02 . 3 . . . B 211 TYR HD2 . 18500 1 266 . 2 2 9 9 TYR HE1 H 1 6.166 0.02 . 3 . . . B 211 TYR HE1 . 18500 1 267 . 2 2 9 9 TYR HE2 H 1 6.166 0.02 . 3 . . . B 211 TYR HE2 . 18500 1 268 . 2 2 10 10 SER H H 1 8.116 0.02 . 1 . . . B 212 SER H . 18500 1 269 . 2 2 10 10 SER HA H 1 3.873 0.02 . 1 . . . B 212 SER HA . 18500 1 270 . 2 2 10 10 SER HB2 H 1 3.791 0.02 . 2 . . . B 212 SER HB2 . 18500 1 271 . 2 2 10 10 SER HB3 H 1 3.361 0.02 . 2 . . . B 212 SER HB3 . 18500 1 272 . 2 2 11 11 ARG HA H 1 3.852 0.02 . 1 . . . B 213 ARG HA . 18500 1 273 . 2 2 11 11 ARG HE H 1 7.596 0.02 . 1 . . . B 213 ARG HE . 18500 1 274 . 2 2 12 12 TYR HA H 1 4.443 0.02 . 1 . . . B 214 TYR HA . 18500 1 275 . 2 2 12 12 TYR HB2 H 1 2.086 0.02 . 2 . . . B 214 TYR HB2 . 18500 1 276 . 2 2 12 12 TYR HD1 H 1 6.925 0.02 . 3 . . . B 214 TYR HD1 . 18500 1 277 . 2 2 12 12 TYR HD2 H 1 6.925 0.02 . 3 . . . B 214 TYR HD2 . 18500 1 278 . 2 2 12 12 TYR HE1 H 1 6.548 0.02 . 3 . . . B 214 TYR HE1 . 18500 1 279 . 2 2 12 12 TYR HE2 H 1 6.548 0.02 . 3 . . . B 214 TYR HE2 . 18500 1 280 . 2 2 13 13 PRO HD2 H 1 3.526 0.02 . 2 . . . B 215 PRO HD2 . 18500 1 281 . 2 2 13 13 PRO HD3 H 1 3.358 0.02 . 2 . . . B 215 PRO HD3 . 18500 1 stop_ save_