data_4124 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4124 _Entry.Title ; Main-chain Signal Assignment for the PDZ2 Domain from Human Protein Tyrosine Phosphatase hPTP1E and its Complex with a C-terminal Peptide from the Fas Receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-03-17 _Entry.Accession_date 1998-03-17 _Entry.Last_release_date 1999-02-02 _Entry.Original_release_date 1999-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Irena Ekiel . . . 4124 2 Denis Banville . . . 4124 3 'Shi Hsiang' Shen . . . 4124 4 Jacek Slon-Usakiewicz . J . 4124 5 Alex Koshy . . . 4124 6 Kalle Gehring . . . 4124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 88 4124 '1H chemical shifts' 88 4124 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 . . 1999-02-02 1998-03-17 original author . 4124 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4124 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99052117 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ekiel, I., Banville, D., Shen, S. H., Slon-Usakiewicz, J. J., Koshy, A., Gehring, K., "Main-chain Signal Assignment for the PDZ2 Domain from Human Protein Tyrosine Phosphatase hPTP1E and its Complex with a C-terminal Peptide from the Fas Receptor," J. Biomol. NMR 12, 455-456 (1998). ; _Citation.Title ; Main-chain Signal Assignment for the PDZ2Domain from Human Protein Tyrosine Phosphatase hPTP1E and its Complex with a C-terminal Peptide from the Fas Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 455 _Citation.Page_last 456 _Citation.Year 1998 _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 Irena Ekiel . . . 4124 1 2 Denis Banville . . . 4124 1 3 'Shi Hsiang' Shen . . . 4124 1 4 Jacek Slon-Usakiewicz . J . 4124 1 5 Alex Koshy . . . 4124 1 6 Kalle Gehring . . . 4124 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID hPTP1E 4124 1 PDZ 4124 1 PTPbas 4124 1 PTPL1Fas 4124 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4124 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, J. H., Oldfield, E., Markley, J. L., and Sykes, B. D., J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4124 2 2 'C G' Bigam C. G. . 4124 2 3 J Yao J. . . 4124 2 4 F Abildgaard F. . . 4124 2 5 'H J' Dyson H. J. . 4124 2 6 E Oldfield E. . . 4124 2 7 'J L' Markley J. L. . 4124 2 8 'B D' Sykes B. D. . 4124 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PDZ2_Fas_complex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PDZ2_Fas_complex _Assembly.Entry_ID 4124 _Assembly.ID 1 _Assembly.Name 'hPTP1E-Fas receptor complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11758 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID hetero-dimer 4124 1 stop_ 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 PDZ2 1 $PDZ2 . . . native . . . . . 4124 1 2 Fas_Cterm15 2 $Fas_Cterm15 . . . native . . . . . 4124 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 3PDZ . 'A Chain A, Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e' . . . . 4124 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hPTP1E-Fas receptor complex' system 4124 1 PDZ2 abbreviation 4124 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ2 _Entity.Sf_category entity _Entity.Sf_framecode PDZ2 _Entity.Entry_ID 4124 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'second PDZ domain from hPTP1E' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PKPGDIFEVELAKNDNSLGI SVTGGVNTSVRHGGIYVKAV IPQGAAESDGRIHKGDRVLA VNGVSLEGATHKQAVETLRN TGQVVHLLLEKGQSPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10006 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 18833 . PDZ . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4124 1 2 no BMRB 18834 . PDZ . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4124 1 3 no BMRB 4123 . "second PDZ domain from human phosphatase hPTP1E" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4124 1 4 no BMRB 4516 . "HUMAN PHOSPHATASE HPTP1E" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4124 1 5 no PDB 1D5G . "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e Complexed With A Peptide" . . . . . 98.96 96 100.00 100.00 2.23e-59 . . . . 4124 1 6 no PDB 2M0Z . "Cis Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4124 1 7 no PDB 2M10 . "Trans Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4124 1 8 no PDB 3LNX . "Second Pdz Domain From Human Ptp1e" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4124 1 9 no PDB 3LNY . "Second Pdz Domain From Human Ptp1e In Complex With Ra-Gef2 Peptide" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4124 1 10 no PDB 3PDZ . "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4124 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PDZ2 abbreviation 4124 1 'second PDZ domain from hPTP1E' common 4124 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 . PRO . 4124 1 2 . LYS . 4124 1 3 . PRO . 4124 1 4 . GLY . 4124 1 5 . ASP . 4124 1 6 . ILE . 4124 1 7 . PHE . 4124 1 8 . GLU . 4124 1 9 . VAL . 4124 1 10 . GLU . 4124 1 11 . LEU . 4124 1 12 . ALA . 4124 1 13 . LYS . 4124 1 14 . ASN . 4124 1 15 . ASP . 4124 1 16 . ASN . 4124 1 17 . SER . 4124 1 18 . LEU . 4124 1 19 . GLY . 4124 1 20 . ILE . 4124 1 21 . SER . 4124 1 22 . VAL . 4124 1 23 . THR . 4124 1 24 . GLY . 4124 1 25 . GLY . 4124 1 26 . VAL . 4124 1 27 . ASN . 4124 1 28 . THR . 4124 1 29 . SER . 4124 1 30 . VAL . 4124 1 31 . ARG . 4124 1 32 . HIS . 4124 1 33 . GLY . 4124 1 34 . GLY . 4124 1 35 . ILE . 4124 1 36 . TYR . 4124 1 37 . VAL . 4124 1 38 . LYS . 4124 1 39 . ALA . 4124 1 40 . VAL . 4124 1 41 . ILE . 4124 1 42 . PRO . 4124 1 43 . GLN . 4124 1 44 . GLY . 4124 1 45 . ALA . 4124 1 46 . ALA . 4124 1 47 . GLU . 4124 1 48 . SER . 4124 1 49 . ASP . 4124 1 50 . GLY . 4124 1 51 . ARG . 4124 1 52 . ILE . 4124 1 53 . HIS . 4124 1 54 . LYS . 4124 1 55 . GLY . 4124 1 56 . ASP . 4124 1 57 . ARG . 4124 1 58 . VAL . 4124 1 59 . LEU . 4124 1 60 . ALA . 4124 1 61 . VAL . 4124 1 62 . ASN . 4124 1 63 . GLY . 4124 1 64 . VAL . 4124 1 65 . SER . 4124 1 66 . LEU . 4124 1 67 . GLU . 4124 1 68 . GLY . 4124 1 69 . ALA . 4124 1 70 . THR . 4124 1 71 . HIS . 4124 1 72 . LYS . 4124 1 73 . GLN . 4124 1 74 . ALA . 4124 1 75 . VAL . 4124 1 76 . GLU . 4124 1 77 . THR . 4124 1 78 . LEU . 4124 1 79 . ARG . 4124 1 80 . ASN . 4124 1 81 . THR . 4124 1 82 . GLY . 4124 1 83 . GLN . 4124 1 84 . VAL . 4124 1 85 . VAL . 4124 1 86 . HIS . 4124 1 87 . LEU . 4124 1 88 . LEU . 4124 1 89 . LEU . 4124 1 90 . GLU . 4124 1 91 . LYS . 4124 1 92 . GLY . 4124 1 93 . GLN . 4124 1 94 . SER . 4124 1 95 . PRO . 4124 1 96 . THR . 4124 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 4124 1 . LYS 2 2 4124 1 . PRO 3 3 4124 1 . GLY 4 4 4124 1 . ASP 5 5 4124 1 . ILE 6 6 4124 1 . PHE 7 7 4124 1 . GLU 8 8 4124 1 . VAL 9 9 4124 1 . GLU 10 10 4124 1 . LEU 11 11 4124 1 . ALA 12 12 4124 1 . LYS 13 13 4124 1 . ASN 14 14 4124 1 . ASP 15 15 4124 1 . ASN 16 16 4124 1 . SER 17 17 4124 1 . LEU 18 18 4124 1 . GLY 19 19 4124 1 . ILE 20 20 4124 1 . SER 21 21 4124 1 . VAL 22 22 4124 1 . THR 23 23 4124 1 . GLY 24 24 4124 1 . GLY 25 25 4124 1 . VAL 26 26 4124 1 . ASN 27 27 4124 1 . THR 28 28 4124 1 . SER 29 29 4124 1 . VAL 30 30 4124 1 . ARG 31 31 4124 1 . HIS 32 32 4124 1 . GLY 33 33 4124 1 . GLY 34 34 4124 1 . ILE 35 35 4124 1 . TYR 36 36 4124 1 . VAL 37 37 4124 1 . LYS 38 38 4124 1 . ALA 39 39 4124 1 . VAL 40 40 4124 1 . ILE 41 41 4124 1 . PRO 42 42 4124 1 . GLN 43 43 4124 1 . GLY 44 44 4124 1 . ALA 45 45 4124 1 . ALA 46 46 4124 1 . GLU 47 47 4124 1 . SER 48 48 4124 1 . ASP 49 49 4124 1 . GLY 50 50 4124 1 . ARG 51 51 4124 1 . ILE 52 52 4124 1 . HIS 53 53 4124 1 . LYS 54 54 4124 1 . GLY 55 55 4124 1 . ASP 56 56 4124 1 . ARG 57 57 4124 1 . VAL 58 58 4124 1 . LEU 59 59 4124 1 . ALA 60 60 4124 1 . VAL 61 61 4124 1 . ASN 62 62 4124 1 . GLY 63 63 4124 1 . VAL 64 64 4124 1 . SER 65 65 4124 1 . LEU 66 66 4124 1 . GLU 67 67 4124 1 . GLY 68 68 4124 1 . ALA 69 69 4124 1 . THR 70 70 4124 1 . HIS 71 71 4124 1 . LYS 72 72 4124 1 . GLN 73 73 4124 1 . ALA 74 74 4124 1 . VAL 75 75 4124 1 . GLU 76 76 4124 1 . THR 77 77 4124 1 . LEU 78 78 4124 1 . ARG 79 79 4124 1 . ASN 80 80 4124 1 . THR 81 81 4124 1 . GLY 82 82 4124 1 . GLN 83 83 4124 1 . VAL 84 84 4124 1 . VAL 85 85 4124 1 . HIS 86 86 4124 1 . LEU 87 87 4124 1 . LEU 88 88 4124 1 . LEU 89 89 4124 1 . GLU 90 90 4124 1 . LYS 91 91 4124 1 . GLY 92 92 4124 1 . GLN 93 93 4124 1 . SER 94 94 4124 1 . PRO 95 95 4124 1 . THR 96 96 4124 1 stop_ save_ save_Fas_Cterm15 _Entity.Sf_category entity _Entity.Sf_framecode Fas_Cterm15 _Entity.Entry_ID 4124 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'C-terminal peptide from the Fas receptor' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DSENSNFRNEIQSLV _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1752 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . EMBL CAD48931 . 'CD95 antigen [Homo sapiens]' . . . . . 100.00 109 100.00 100.00 8.96e+00 . . . . 4124 2 . . EMBL CAD48932 . 'CD95 antigen [Homo sapiens]' . . . . . 100.00 109 100.00 100.00 9.04e+00 . . . . 4124 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-terminal peptide from the Fas receptor' common 4124 2 Fas_Cterm15 abbreviation 4124 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 . ASP . 4124 2 2 . SER . 4124 2 3 . GLU . 4124 2 4 . ASN . 4124 2 5 . SER . 4124 2 6 . ASN . 4124 2 7 . PHE . 4124 2 8 . ARG . 4124 2 9 . ASN . 4124 2 10 . GLU . 4124 2 11 . ILE . 4124 2 12 . GLN . 4124 2 13 . SER . 4124 2 14 . LEU . 4124 2 15 . VAL . 4124 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 . ASP 1 1 4124 2 . SER 2 2 4124 2 . GLU 3 3 4124 2 . ASN 4 4 4124 2 . SER 5 5 4124 2 . ASN 6 6 4124 2 . PHE 7 7 4124 2 . ARG 8 8 4124 2 . ASN 9 9 4124 2 . GLU 10 10 4124 2 . ILE 11 11 4124 2 . GLN 12 12 4124 2 . SER 13 13 4124 2 . LEU 14 14 4124 2 . VAL 15 15 4124 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 4124 _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 $PDZ2 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4124 1 2 2 $Fas_Cterm15 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4124 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 4124 _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 $PDZ2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4124 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4124 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'hPTP1E-Fas receptor complex' '[U-15N; U-13C]' 1 $system_PDZ2_Fas_complex . . . . 3 . . mM . . . . 4124 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 4124 1 3 'sodium chloride' . . . . . . . 150 . . mM . . . . 4124 1 4 H2O . . . . . . . 90 . . % . . . . 4124 1 5 D2O . . . . . . . 10 . . % . . . . 4124 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4124 _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 6.9 0.1 n/a 4124 1 pressure 1 . atm 4124 1 temperature 293 1 K 4124 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4124 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4124 _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 NMR_spectrometer_one Bruker DRX500 . 500 . . . 4124 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 4124 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4124 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4124 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4124 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4124 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4124 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4124 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 2 2 LYS H H 1 9.07 0.01 . 1 . . . . . . . . 4124 1 2 . 1 1 2 2 LYS N N 15 123.8 0.1 . 1 . . . . . . . . 4124 1 3 . 1 1 4 4 GLY H H 1 8.99 0.01 . 1 . . . . . . . . 4124 1 4 . 1 1 4 4 GLY N N 15 113.5 0.1 . 1 . . . . . . . . 4124 1 5 . 1 1 5 5 ASP H H 1 8.38 0.01 . 1 . . . . . . . . 4124 1 6 . 1 1 5 5 ASP N N 15 122.0 0.1 . 1 . . . . . . . . 4124 1 7 . 1 1 6 6 ILE H H 1 8.34 0.01 . 1 . . . . . . . . 4124 1 8 . 1 1 6 6 ILE N N 15 121.7 0.1 . 1 . . . . . . . . 4124 1 9 . 1 1 7 7 PHE H H 1 9.46 0.01 . 1 . . . . . . . . 4124 1 10 . 1 1 7 7 PHE N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 11 . 1 1 8 8 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 4124 1 12 . 1 1 8 8 GLU N N 15 119.3 0.1 . 1 . . . . . . . . 4124 1 13 . 1 1 9 9 VAL H H 1 8.52 0.01 . 1 . . . . . . . . 4124 1 14 . 1 1 9 9 VAL N N 15 116.2 0.1 . 1 . . . . . . . . 4124 1 15 . 1 1 10 10 GLU H H 1 7.68 0.01 . 1 . . . . . . . . 4124 1 16 . 1 1 10 10 GLU N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 17 . 1 1 11 11 LEU H H 1 8.78 0.01 . 1 . . . . . . . . 4124 1 18 . 1 1 11 11 LEU N N 15 126.1 0.1 . 1 . . . . . . . . 4124 1 19 . 1 1 12 12 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 4124 1 20 . 1 1 12 12 ALA N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 21 . 1 1 13 13 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 4124 1 22 . 1 1 13 13 LYS N N 15 120.2 0.1 . 1 . . . . . . . . 4124 1 23 . 1 1 14 14 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 4124 1 24 . 1 1 14 14 ASN N N 15 117.3 0.1 . 1 . . . . . . . . 4124 1 25 . 1 1 15 15 ASP H H 1 9.30 0.01 . 1 . . . . . . . . 4124 1 26 . 1 1 15 15 ASP N N 15 127.0 0.1 . 1 . . . . . . . . 4124 1 27 . 1 1 16 16 ASN H H 1 9.04 0.01 . 1 . . . . . . . . 4124 1 28 . 1 1 16 16 ASN N N 15 110.1 0.1 . 1 . . . . . . . . 4124 1 29 . 1 1 17 17 SER H H 1 7.85 0.01 . 1 . . . . . . . . 4124 1 30 . 1 1 17 17 SER N N 15 112.9 0.1 . 1 . . . . . . . . 4124 1 31 . 1 1 19 19 GLY H H 1 9.24 0.01 . 1 . . . . . . . . 4124 1 32 . 1 1 19 19 GLY N N 15 107.9 0.1 . 1 . . . . . . . . 4124 1 33 . 1 1 20 20 ILE H H 1 7.89 0.01 . 1 . . . . . . . . 4124 1 34 . 1 1 20 20 ILE N N 15 117.1 0.1 . 1 . . . . . . . . 4124 1 35 . 1 1 21 21 SER H H 1 8.65 0.01 . 1 . . . . . . . . 4124 1 36 . 1 1 21 21 SER N N 15 117.9 0.1 . 1 . . . . . . . . 4124 1 37 . 1 1 22 22 VAL H H 1 9.28 0.01 . 1 . . . . . . . . 4124 1 38 . 1 1 22 22 VAL N N 15 118.6 0.1 . 1 . . . . . . . . 4124 1 39 . 1 1 23 23 THR H H 1 9.18 0.01 . 1 . . . . . . . . 4124 1 40 . 1 1 23 23 THR N N 15 115.4 0.1 . 1 . . . . . . . . 4124 1 41 . 1 1 24 24 GLY H H 1 8.84 0.01 . 1 . . . . . . . . 4124 1 42 . 1 1 24 24 GLY N N 15 111.4 0.1 . 1 . . . . . . . . 4124 1 43 . 1 1 26 26 VAL H H 1 8.46 0.01 . 1 . . . . . . . . 4124 1 44 . 1 1 26 26 VAL N N 15 117.0 0.1 . 1 . . . . . . . . 4124 1 45 . 1 1 27 27 ASN H H 1 9.09 0.01 . 1 . . . . . . . . 4124 1 46 . 1 1 27 27 ASN N N 15 116.4 0.1 . 1 . . . . . . . . 4124 1 47 . 1 1 28 28 THR H H 1 7.65 0.01 . 1 . . . . . . . . 4124 1 48 . 1 1 28 28 THR N N 15 111.4 0.1 . 1 . . . . . . . . 4124 1 49 . 1 1 29 29 SER H H 1 8.61 0.01 . 1 . . . . . . . . 4124 1 50 . 1 1 29 29 SER N N 15 113.6 0.1 . 1 . . . . . . . . 4124 1 51 . 1 1 30 30 VAL H H 1 7.51 0.01 . 1 . . . . . . . . 4124 1 52 . 1 1 30 30 VAL N N 15 118.2 0.1 . 1 . . . . . . . . 4124 1 53 . 1 1 31 31 ARG H H 1 8.60 0.01 . 1 . . . . . . . . 4124 1 54 . 1 1 31 31 ARG N N 15 125.7 0.1 . 1 . . . . . . . . 4124 1 55 . 1 1 33 33 GLY H H 1 8.50 0.01 . 1 . . . . . . . . 4124 1 56 . 1 1 33 33 GLY N N 15 108.9 0.1 . 1 . . . . . . . . 4124 1 57 . 1 1 34 34 GLY H H 1 7.64 0.01 . 1 . . . . . . . . 4124 1 58 . 1 1 34 34 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 4124 1 59 . 1 1 35 35 ILE H H 1 8.35 0.01 . 1 . . . . . . . . 4124 1 60 . 1 1 35 35 ILE N N 15 118.9 0.1 . 1 . . . . . . . . 4124 1 61 . 1 1 36 36 TYR H H 1 9.04 0.01 . 1 . . . . . . . . 4124 1 62 . 1 1 36 36 TYR N N 15 123.6 0.1 . 1 . . . . . . . . 4124 1 63 . 1 1 37 37 VAL H H 1 9.11 0.01 . 1 . . . . . . . . 4124 1 64 . 1 1 37 37 VAL N N 15 120.4 0.1 . 1 . . . . . . . . 4124 1 65 . 1 1 38 38 LYS H H 1 9.59 0.01 . 1 . . . . . . . . 4124 1 66 . 1 1 38 38 LYS N N 15 135.4 0.1 . 1 . . . . . . . . 4124 1 67 . 1 1 39 39 ALA H H 1 7.61 0.01 . 1 . . . . . . . . 4124 1 68 . 1 1 39 39 ALA N N 15 117.3 0.1 . 1 . . . . . . . . 4124 1 69 . 1 1 40 40 VAL H H 1 8.78 0.01 . 1 . . . . . . . . 4124 1 70 . 1 1 40 40 VAL N N 15 121.4 0.1 . 1 . . . . . . . . 4124 1 71 . 1 1 41 41 ILE H H 1 7.80 0.01 . 1 . . . . . . . . 4124 1 72 . 1 1 41 41 ILE N N 15 128.9 0.1 . 1 . . . . . . . . 4124 1 73 . 1 1 43 43 GLN H H 1 9.35 0.01 . 1 . . . . . . . . 4124 1 74 . 1 1 43 43 GLN N N 15 117.1 0.1 . 1 . . . . . . . . 4124 1 75 . 1 1 44 44 GLY H H 1 7.76 0.01 . 1 . . . . . . . . 4124 1 76 . 1 1 44 44 GLY N N 15 106.4 0.1 . 1 . . . . . . . . 4124 1 77 . 1 1 45 45 ALA H H 1 9.11 0.01 . 1 . . . . . . . . 4124 1 78 . 1 1 45 45 ALA N N 15 121.7 0.1 . 1 . . . . . . . . 4124 1 79 . 1 1 46 46 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 4124 1 80 . 1 1 46 46 ALA N N 15 119.7 0.1 . 1 . . . . . . . . 4124 1 81 . 1 1 47 47 GLU H H 1 9.50 0.01 . 1 . . . . . . . . 4124 1 82 . 1 1 47 47 GLU N N 15 124.8 0.1 . 1 . . . . . . . . 4124 1 83 . 1 1 48 48 SER H H 1 8.03 0.01 . 1 . . . . . . . . 4124 1 84 . 1 1 48 48 SER N N 15 113.9 0.1 . 1 . . . . . . . . 4124 1 85 . 1 1 49 49 ASP H H 1 7.62 0.01 . 1 . . . . . . . . 4124 1 86 . 1 1 49 49 ASP N N 15 120.1 0.1 . 1 . . . . . . . . 4124 1 87 . 1 1 50 50 GLY H H 1 7.33 0.01 . 1 . . . . . . . . 4124 1 88 . 1 1 50 50 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 4124 1 89 . 1 1 51 51 ARG H H 1 7.88 0.01 . 1 . . . . . . . . 4124 1 90 . 1 1 51 51 ARG N N 15 117.6 0.1 . 1 . . . . . . . . 4124 1 91 . 1 1 52 52 ILE H H 1 8.31 0.01 . 1 . . . . . . . . 4124 1 92 . 1 1 52 52 ILE N N 15 120.7 0.1 . 1 . . . . . . . . 4124 1 93 . 1 1 53 53 HIS H H 1 9.09 0.01 . 1 . . . . . . . . 4124 1 94 . 1 1 53 53 HIS N N 15 123.5 0.1 . 1 . . . . . . . . 4124 1 95 . 1 1 54 54 LYS H H 1 8.66 0.01 . 1 . . . . . . . . 4124 1 96 . 1 1 54 54 LYS N N 15 120.8 0.1 . 1 . . . . . . . . 4124 1 97 . 1 1 55 55 GLY H H 1 9.35 0.01 . 1 . . . . . . . . 4124 1 98 . 1 1 55 55 GLY N N 15 115.1 0.1 . 1 . . . . . . . . 4124 1 99 . 1 1 56 56 ASP H H 1 8.07 0.01 . 1 . . . . . . . . 4124 1 100 . 1 1 56 56 ASP N N 15 122.3 0.1 . 1 . . . . . . . . 4124 1 101 . 1 1 57 57 ARG H H 1 8.98 0.01 . 1 . . . . . . . . 4124 1 102 . 1 1 57 57 ARG N N 15 122.9 0.1 . 1 . . . . . . . . 4124 1 103 . 1 1 58 58 VAL H H 1 8.93 0.01 . 1 . . . . . . . . 4124 1 104 . 1 1 58 58 VAL N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 105 . 1 1 59 59 LEU H H 1 9.24 0.01 . 1 . . . . . . . . 4124 1 106 . 1 1 59 59 LEU N N 15 127.3 0.1 . 1 . . . . . . . . 4124 1 107 . 1 1 60 60 ALA H H 1 7.69 0.01 . 1 . . . . . . . . 4124 1 108 . 1 1 60 60 ALA N N 15 118.9 0.1 . 1 . . . . . . . . 4124 1 109 . 1 1 61 61 VAL H H 1 8.35 0.01 . 1 . . . . . . . . 4124 1 110 . 1 1 61 61 VAL N N 15 119.8 0.1 . 1 . . . . . . . . 4124 1 111 . 1 1 62 62 ASN H H 1 10.37 0.01 . 1 . . . . . . . . 4124 1 112 . 1 1 62 62 ASN N N 15 129.2 0.1 . 1 . . . . . . . . 4124 1 113 . 1 1 63 63 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 4124 1 114 . 1 1 63 63 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 4124 1 115 . 1 1 64 64 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 4124 1 116 . 1 1 64 64 VAL N N 15 123.9 0.1 . 1 . . . . . . . . 4124 1 117 . 1 1 65 65 SER H H 1 8.67 0.01 . 1 . . . . . . . . 4124 1 118 . 1 1 65 65 SER N N 15 121.4 0.1 . 1 . . . . . . . . 4124 1 119 . 1 1 66 66 LEU H H 1 8.13 0.01 . 1 . . . . . . . . 4124 1 120 . 1 1 66 66 LEU N N 15 125.1 0.1 . 1 . . . . . . . . 4124 1 121 . 1 1 67 67 GLU H H 1 8.21 0.01 . 1 . . . . . . . . 4124 1 122 . 1 1 67 67 GLU N N 15 122.9 0.1 . 1 . . . . . . . . 4124 1 123 . 1 1 68 68 GLY H H 1 9.13 0.01 . 1 . . . . . . . . 4124 1 124 . 1 1 68 68 GLY N N 15 116.1 0.1 . 1 . . . . . . . . 4124 1 125 . 1 1 69 69 ALA H H 1 7.92 0.01 . 1 . . . . . . . . 4124 1 126 . 1 1 69 69 ALA N N 15 122.6 0.1 . 1 . . . . . . . . 4124 1 127 . 1 1 70 70 THR H H 1 8.32 0.01 . 1 . . . . . . . . 4124 1 128 . 1 1 70 70 THR N N 15 112.6 0.1 . 1 . . . . . . . . 4124 1 129 . 1 1 71 71 HIS H H 1 9.17 0.01 . 1 . . . . . . . . 4124 1 130 . 1 1 71 71 HIS N N 15 121.7 0.1 . 1 . . . . . . . . 4124 1 131 . 1 1 72 72 LYS H H 1 8.73 0.01 . 1 . . . . . . . . 4124 1 132 . 1 1 72 72 LYS N N 15 115.8 0.1 . 1 . . . . . . . . 4124 1 133 . 1 1 73 73 GLN H H 1 7.57 0.01 . 1 . . . . . . . . 4124 1 134 . 1 1 73 73 GLN N N 15 117.3 0.1 . 1 . . . . . . . . 4124 1 135 . 1 1 74 74 ALA H H 1 8.50 0.01 . 1 . . . . . . . . 4124 1 136 . 1 1 74 74 ALA N N 15 123.2 0.1 . 1 . . . . . . . . 4124 1 137 . 1 1 75 75 VAL H H 1 8.28 0.01 . 1 . . . . . . . . 4124 1 138 . 1 1 75 75 VAL N N 15 118.2 0.1 . 1 . . . . . . . . 4124 1 139 . 1 1 76 76 GLU H H 1 8.22 0.01 . 1 . . . . . . . . 4124 1 140 . 1 1 76 76 GLU N N 15 119.8 0.1 . 1 . . . . . . . . 4124 1 141 . 1 1 77 77 THR H H 1 7.99 0.01 . 1 . . . . . . . . 4124 1 142 . 1 1 77 77 THR N N 15 116.4 0.1 . 1 . . . . . . . . 4124 1 143 . 1 1 78 78 LEU H H 1 8.03 0.01 . 1 . . . . . . . . 4124 1 144 . 1 1 78 78 LEU N N 15 120.3 0.1 . 1 . . . . . . . . 4124 1 145 . 1 1 80 80 ASN H H 1 8.00 0.01 . 1 . . . . . . . . 4124 1 146 . 1 1 80 80 ASN N N 15 120.7 0.1 . 1 . . . . . . . . 4124 1 147 . 1 1 81 81 THR H H 1 7.56 0.01 . 1 . . . . . . . . 4124 1 148 . 1 1 81 81 THR N N 15 110.1 0.1 . 1 . . . . . . . . 4124 1 149 . 1 1 82 82 GLY H H 1 8.37 0.01 . 1 . . . . . . . . 4124 1 150 . 1 1 82 82 GLY N N 15 109.2 0.1 . 1 . . . . . . . . 4124 1 151 . 1 1 83 83 GLN H H 1 8.16 0.01 . 1 . . . . . . . . 4124 1 152 . 1 1 83 83 GLN N N 15 116.7 0.1 . 1 . . . . . . . . 4124 1 153 . 1 1 84 84 VAL H H 1 7.71 0.01 . 1 . . . . . . . . 4124 1 154 . 1 1 84 84 VAL N N 15 116.4 0.1 . 1 . . . . . . . . 4124 1 155 . 1 1 85 85 VAL H H 1 9.01 0.01 . 1 . . . . . . . . 4124 1 156 . 1 1 85 85 VAL N N 15 128.6 0.1 . 1 . . . . . . . . 4124 1 157 . 1 1 86 86 HIS H H 1 8.71 0.01 . 1 . . . . . . . . 4124 1 158 . 1 1 86 86 HIS N N 15 126.1 0.1 . 1 . . . . . . . . 4124 1 159 . 1 1 87 87 LEU H H 1 8.99 0.01 . 1 . . . . . . . . 4124 1 160 . 1 1 87 87 LEU N N 15 126.7 0.1 . 1 . . . . . . . . 4124 1 161 . 1 1 88 88 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 4124 1 162 . 1 1 88 88 LEU N N 15 124.6 0.1 . 1 . . . . . . . . 4124 1 163 . 1 1 89 89 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 4124 1 164 . 1 1 89 89 LEU N N 15 127.6 0.1 . 1 . . . . . . . . 4124 1 165 . 1 1 90 90 GLU H H 1 8.84 0.01 . 1 . . . . . . . . 4124 1 166 . 1 1 90 90 GLU N N 15 119.2 0.1 . 1 . . . . . . . . 4124 1 167 . 1 1 91 91 LYS H H 1 9.35 0.01 . 1 . . . . . . . . 4124 1 168 . 1 1 91 91 LYS N N 15 129.5 0.1 . 1 . . . . . . . . 4124 1 169 . 1 1 92 92 GLY H H 1 9.63 0.01 . 1 . . . . . . . . 4124 1 170 . 1 1 92 92 GLY N N 15 117.6 0.1 . 1 . . . . . . . . 4124 1 171 . 1 1 93 93 GLN H H 1 8.27 0.01 . 1 . . . . . . . . 4124 1 172 . 1 1 93 93 GLN N N 15 117.0 0.1 . 1 . . . . . . . . 4124 1 173 . 1 1 94 94 SER H H 1 8.41 0.01 . 1 . . . . . . . . 4124 1 174 . 1 1 94 94 SER N N 15 118.6 0.1 . 1 . . . . . . . . 4124 1 175 . 1 1 96 96 THR H H 1 7.74 0.01 . 1 . . . . . . . . 4124 1 176 . 1 1 96 96 THR N N 15 119.5 0.1 . 1 . . . . . . . . 4124 1 stop_ save_