data_25375 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25375 _Entry.Title ; Assignment of PTP1B bound to the inhibitor CPT-157633 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-01 _Entry.Accession_date 2014-12-01 _Entry.Last_release_date 2015-08-04 _Entry.Original_release_date 2015-08-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Protein Tyrosine Phosphatase 1B (residues 1-301) bound to the inhibitor CPT-157633' _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 Wolfgang Peti . . . 25375 2 Christopher Connors . Ryan . 25375 3 Rebecca Page . . . 25375 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Brown University, Department of Molecular Pharmacology, Physiology and Biotechnology' . 25375 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25375 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 25375 '15N chemical shifts' 212 25375 '1H chemical shifts' 212 25375 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 . . 2015-08-04 . original BMRB . 25375 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19223 'PTP1B (residues 1-301)' 25375 BMRB 19224 'PTP1B (residues 1-393)' 25375 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25375 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26214522 _Citation.Full_citation . _Citation.Title ; PTP1B inhibition suggests a therapeutic strategy for Rett syndrome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Clin. Invest.' _Citation.Journal_name_full . _Citation.Journal_volume 125 _Citation.Journal_issue 8 _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 3163 _Citation.Page_last 3177 _Citation.Year 2015 _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 Navasona Krishnan . . . 25375 1 2 Keerthi Krishnan . . . 25375 1 3 Christopher Connors . R. . 25375 1 4 Meng Choy . S. . 25375 1 5 Rebecca Page . . . 25375 1 6 Wolfgang Peti . . . 25375 1 7 Linda 'Van Aelst' . . . 25375 1 8 Stephen Shea . D. . 25375 1 9 Nicholas Tonks . . . 25375 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID PTP1B 25375 1 'Rett syndrome' 25375 1 phosphatase 25375 1 'protein tyrosine phosphatase' 25375 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25375 _Assembly.ID 1 _Assembly.Name 'PTP1B CPT-157633 Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 PTP1B 1 $PTP1B A . yes native no no . . . 25375 1 2 CPT-157633 2 $CPT-157633 B . no native no no . . . 25375 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PTP1B _Entity.Sf_category entity _Entity.Sf_framecode PTP1B _Entity.Entry_ID 25375 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PTP1B _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 ; GHMASMEMEKEFEQIDKSGS WAAIYQDIRHEASDFPCRVA KLPKNKNRNRYRDVSPFDHS RIKLHQEDNDYINASLIKME EAQRSYILTQGPLPNTCGHF WEMVWEQKSRGVVMLNRVME KGSLKCAQYWPQKEEKEMIF EDTNLKLTLISEDIKSYYTV RQLELENLTTQETREILHFH YTTWPDFGVPESPASFLNFL FKVRESGSLSPEHGPVVVHC SAGIGRSGTFCLADTCLLLM DKRKDPSSVDIKKVLLEMRK FRMGLIQTADQLRFSYLAVI EGAKFIMGDSSVQDQWKELS HEDLEPHN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Ala 1 SER 2 MET 3 ....... PRO 303 HIS 304 ASN 305 ; _Entity.Polymer_author_seq_details 'GHMAS are cloning artefacts' _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 308 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 1-301 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 19223 . PTP1B . . . . . 100.00 308 100.00 100.00 0.00e+00 . . . . 25375 1 2 no BMRB 19224 . PTP1B . . . . . 99.35 398 100.00 100.00 0.00e+00 . . . . 25375 1 3 no PDB 1A5Y . "Protein Tyrosine Phosphatase 1b Cysteinyl-Phosphate Intermediate" . . . . . 97.73 330 98.67 99.34 0.00e+00 . . . . 25375 1 4 no PDB 1AAX . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Two Bis(Para-Phosphophenyl)methane (Bppm) Molecules" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 5 no PDB 1BZC . "Human Ptp1b Catalytic Domain Complexed With Tpi" . . . . . 97.73 321 99.34 100.00 0.00e+00 . . . . 25375 1 6 no PDB 1BZH . "Cyclic Peptide Inhibitor Of Human Ptp1b" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 7 no PDB 1BZJ . "Human Ptp1b Complexed With Tpicooh" . . . . . 96.10 297 100.00 100.00 0.00e+00 . . . . 25375 1 8 no PDB 1C83 . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 9 no PDB 1C84 . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With 3-(Oxalyl-Amino)-Naphthalene-2-Carboxlic Acid" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 10 no PDB 1C85 . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With 2-(Oxalyl-Amino)-Benzoic Acid" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 11 no PDB 1C86 . "Crystal Structure Of Protein Tyrosine Phosphatase 1b (R47v, D48n) Complexed With 2-(Oxalyl-Amino-4,7-Dihydro-5h- Thieno[2,3-C]p" . . . . . 96.75 298 98.66 99.66 0.00e+00 . . . . 25375 1 12 no PDB 1C87 . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With 2-(Oxalyl-Amino-4,7-Dihydro-5h-Thieno[2,3- C]pyran-3-Carbox" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 13 no PDB 1C88 . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro- Thieno[2,3-C]pyridine-" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 14 no PDB 1ECV . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With 5-Iodo-2-(Oxalyl-Amino)-Benzoic Acid" . . . . . 96.75 298 99.33 100.00 0.00e+00 . . . . 25375 1 15 no PDB 1EEN . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Acetyl-D-A-D-Bpa-Ptyr-L-I-P-Q-Q-G" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 16 no PDB 1EEO . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Acetyl-E-L-E-F-Ptyr-M-D-Y-E-Nh2" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 17 no PDB 1G1F . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With A Tri-Phosphorylated Peptide (Rdi(Ptr) Etd(Ptr)(Ptr)rk) Fro" . . . . . 96.75 298 99.66 99.66 0.00e+00 . . . . 25375 1 18 no PDB 1G1G . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With A Mono-Phosphorylated Peptide (Etdy(Ptr) Rkggkgll) From The" . . . . . 96.75 298 99.66 99.66 0.00e+00 . . . . 25375 1 19 no PDB 1G1H . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With A Bis-Phosphorylated Peptide (Etd(Ptr)(Ptr) Rkggkgll) From " . . . . . 96.75 298 99.66 99.66 0.00e+00 . . . . 25375 1 20 no PDB 1G7F . "Human Ptp1b Catalytic Domain Complexed With Pnu177496" . . . . . 96.75 298 99.66 100.00 0.00e+00 . . . . 25375 1 21 no PDB 1G7G . "Human Ptp1b Catalytic Domain Complexes With Pnu179326" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 22 no PDB 1GFY . "Residue 259 Is A Key Determinant Of Substrate Specificity Of Protein-Tyrosine Phosphatase 1b And Alpha" . . . . . 96.75 298 97.99 98.99 0.00e+00 . . . . 25375 1 23 no PDB 1I57 . "Crystal Structure Of Apo Human Ptp1b (C215s) Mutant" . . . . . 96.75 310 99.66 99.66 0.00e+00 . . . . 25375 1 24 no PDB 1JF7 . "Human Ptp1b Catalytic Domain Complexed With Pnu177836" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 25 no PDB 1KAK . "Human Tyrosine Phosphatase 1b Complexed With An Inhibitor" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 26 no PDB 1KAV . "Human Tyrosine Phosphatase 1b Complexed With An Inhibitor" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 27 no PDB 1L8G . "Crystal Structure Of Ptp1b Complexed With 7-(1,1-dioxo-1h- Benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7- Dihydro-5h-t" . . . . . 97.73 321 99.34 100.00 0.00e+00 . . . . 25375 1 28 no PDB 1LQF . "Structure Of Ptp1b In Complex With A Peptidic Bisphosphonate Inhibitor" . . . . . 91.88 295 100.00 100.00 0.00e+00 . . . . 25375 1 29 no PDB 1NL9 . "Potent, Selective Protein Tyrosine Phosphatase 1b Inhibitor Compound 12 Using A Linked-Fragment Strategy" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 30 no PDB 1NNY . "Potent, Selective Protein Tyrosine Phosphatase 1b Inhibitor Compound 23 Using A Linked-fragment Strategy" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 31 no PDB 1NO6 . "Potent, Selective Protein Tyrosine Phosphatase 1b Inhibitor Compound 5 Using A Linked-fragment Strategy" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 32 no PDB 1NWE . "Ptp1b R47c Modified At C47 With N-[4-(2-{2-[3-(2-Bromo- Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}- Ethyl)-Phenyl]-" . . . . . 96.75 298 98.99 98.99 0.00e+00 . . . . 25375 1 33 no PDB 1NWL . "Crystal Structure Of The Ptp1b Complexed With Sp7343-Sp7964, A Ptyr Mimetic" . . . . . 96.75 298 98.99 98.99 0.00e+00 . . . . 25375 1 34 no PDB 1NZ7 . "Potent, Selective Inhibitors Of Protein Tyrosine Phosphatase 1b Using A Second Phosphotyrosine Binding Site, Complexed With Com" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 35 no PDB 1OEM . "Ptp1b With The Catalytic Cysteine Oxidized To A Sulfenyl-Amide Bond" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 36 no PDB 1OEO . "Ptp1b With The Catalytic Cysteine Oxidized To Sulfonic Acid" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 37 no PDB 1OES . "Oxidation State Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 38 no PDB 1OET . "Oxidation State Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 39 no PDB 1OEU . "Oxidation State Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 40 no PDB 1OEV . "Oxidation State Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 41 no PDB 1ONY . "Oxalyl-aryl-amino Benzoic Acid Inhibitors Of Ptp1b, Compound 17" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 42 no PDB 1ONZ . "Oxalyl-Aryl-Amino Benzoic Acid Inhibitors Of Ptp1b, Compound 8b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 43 no PDB 1PA1 . "Crystal Structure Of The C215d Mutant Of Protein Tyrosine Phosphatase 1b" . . . . . 96.75 310 99.66 99.66 0.00e+00 . . . . 25375 1 44 no PDB 1PH0 . "Non-Carboxylic Acid-Containing Inhibitor Of Ptp1b Targeting The Second Phosphotyrosine Site" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 45 no PDB 1PTT . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Phosphotyrosine-Containing Tetra-Peptide (Ac-Depyl-Nh2)" . . . . . 97.73 321 99.34 99.67 0.00e+00 . . . . 25375 1 46 no PDB 1PTU . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Phosphotyrosine-Containing Hexa-Peptide (Dadepyl-Nh2)" . . . . . 97.73 321 99.34 99.67 0.00e+00 . . . . 25375 1 47 no PDB 1PTV . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Phosphotyrosine" . . . . . 97.73 321 99.00 99.67 0.00e+00 . . . . 25375 1 48 no PDB 1PTY . "Crystal Structure Of Protein Tyrosine Phosphatase 1b Complexed With Two Phosphotyrosine Molecules" . . . . . 97.73 321 99.67 99.67 0.00e+00 . . . . 25375 1 49 no PDB 1PXH . "Crystal Structure Of Protein Tyrosine Phosphatase 1b With Potent And Selective Bidentate Inhibitor Compound 2" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 50 no PDB 1PYN . "Dual-Site Potent, Selective Protein Tyrosine Phosphatase 1b Inhibitor Using A Linked Fragment Strategy And A Malonate Head On T" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 51 no PDB 1Q1M . "A Highly Efficient Approach To A Selective And Cell Active Ptp1b Inhibitors" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 52 no PDB 1Q6J . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 2" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 53 no PDB 1Q6M . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 3" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 54 no PDB 1Q6N . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 4" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 55 no PDB 1Q6P . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 6" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 56 no PDB 1Q6S . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 9" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 57 no PDB 1Q6T . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 11" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 58 no PDB 1QXK . "Monoacid-Based, Cell Permeable, Selective Inhibitors Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 59 no PDB 1SUG . "1.95 A Structure Of Apo Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 60 no PDB 1T48 . "Allosteric Inhibition Of Protein Tyrosine Phosphatase 1b" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 61 no PDB 1T49 . "Allosteric Inhibition Of Protein Tyrosine Phosphatase 1b" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 62 no PDB 1T4J . "Allosteric Inhibition Of Protein Tyrosine Phosphatase 1b" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 63 no PDB 1WAX . "Protein Tyrosine Phosphatase 1b With Active Site Inhibitor" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 64 no PDB 1XBO . "Ptp1b Complexed With Isoxazole Carboxylic Acid" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 65 no PDB 2AZR . "Crystal Structure Of Ptp1b With Bicyclic Thiophene Inhibitor" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 66 no PDB 2B07 . "Crystal Structure Of Ptp1b With Tricyclic Thiophene Inhibitor." . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 67 no PDB 2B4S . "Crystal Structure Of A Complex Between Ptp1b And The Insulin Receptor Tyrosine Kinase" . . . . . 96.75 298 99.66 99.66 0.00e+00 . . . . 25375 1 68 no PDB 2BGD . "Structure-based Design Of Protein Tyrosine Phosphatase-1b Inhibitors" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 69 no PDB 2BGE . "Structure-Based Design Of Protein Tyrosine Phosphatase-1b Inhibitors" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 70 no PDB 2CM2 . "Structure Of Protein Tyrosine Phosphatase 1b (P212121)" . . . . . 98.05 304 98.68 98.68 0.00e+00 . . . . 25375 1 71 no PDB 2CM3 . "Structure Of Protein Tyrosine Phosphatase 1b (C2)" . . . . . 98.05 304 98.68 98.68 0.00e+00 . . . . 25375 1 72 no PDB 2CM7 . "Structural Basis For Inhibition Of Protein Tyrosine Phosphatase 1b By Isothiazolidinone Heterocyclic Phosphonate Mimetics" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 73 no PDB 2CM8 . "Structural Basis For Inhibition Of Protein Tyrosine Phosphatase 1b By Isothiazolidinone Heterocyclic Phosphonate Mimetics" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 74 no PDB 2CMA . "Structural Basis For Inhibition Of Protein Tyrosine Phosphatase 1b By Isothiazolidinone Heterocyclic Phosphonate Mimetics" . . . . . 99.03 327 98.69 98.69 0.00e+00 . . . . 25375 1 75 no PDB 2CMB . "Structural Basis For Inhibition Of Protein Tyrosine Phosphatase 1b By Isothiazolidinone Heterocyclic Phosphonate Mimetics" . . . . . 98.05 304 98.68 98.68 0.00e+00 . . . . 25375 1 76 no PDB 2CMC . "Structural Basis For Inhibition Of Protein Tyrosine Phosphatase 1b By Isothiazolidinone Heterocyclic Phosphonate Mimetics" . . . . . 98.05 304 98.68 98.68 0.00e+00 . . . . 25375 1 77 no PDB 2CNE . "Structural Insights Into The Design Of Nonpeptidic Isothiazolidinone-Containing Inhibitors Of Protein Tyrosine Phosphatase 1b" . . . . . 98.05 304 98.68 98.68 0.00e+00 . . . . 25375 1 78 no PDB 2CNF . "Structural Insights Into The Design Of Nonpeptidic Isothiazolidinone-Containing Inhibitors Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 79 no PDB 2CNG . "Structural Insights Into The Design Of Nonpeptidic Isothiazolidinone-Containing Inhibitors Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 80 no PDB 2CNH . "Structural Insights Into The Design Of Nonpeptidic Isothiazolidinone-Containing Inhibitors Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 81 no PDB 2CNI . "Structural Insights Into The Design Of Nonpeptidic Isothiazolidinone-Containing Inhibitors Of Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 82 no PDB 2F6F . "The Structure Of The S295f Mutant Of Human Ptp1b" . . . . . 96.75 302 99.66 99.66 0.00e+00 . . . . 25375 1 83 no PDB 2F6T . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 84 no PDB 2F6V . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 85 no PDB 2F6W . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 86 no PDB 2F6Y . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 87 no PDB 2F6Z . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 88 no PDB 2F70 . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 89 no PDB 2F71 . "Protein Tyrosine Phosphatase 1b With Sulfamic Acid Inhibitors" . . . . . 96.75 298 100.00 100.00 0.00e+00 . . . . 25375 1 90 no PDB 2FJM . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 2" . . . . . 96.75 310 99.66 100.00 0.00e+00 . . . . 25375 1 91 no PDB 2FJN . "The Structure Of Phosphotyrosine Phosphatase 1b In Complex With Compound 2" . . . . . 96.75 310 100.00 100.00 0.00e+00 . . . . 25375 1 92 no PDB 2H4G . "Crystal Structure Of Ptp1b With Monocyclic Thiophene Inhibitor" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 93 no PDB 2H4K . "Crystal Structure Of Ptp1b With A Monocyclic Thiophene Inhibitor" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 94 no PDB 2HB1 . "Crystal Structure Of Ptp1b With Monocyclic Thiophene Inhibitor" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 95 no PDB 2HNP . "Crystal Structure Of Human Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 96 no PDB 2HNQ . "Crystal Structure Of Human Protein Tyrosine Phosphatase 1b" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 97 no PDB 2NT7 . "Crystal Structure Of Ptp1b-inhibitor Complex" . . . . . 97.08 299 99.67 100.00 0.00e+00 . . . . 25375 1 98 no PDB 2NTA . "Crystal Structure Of Ptp1b-Inhibitor Complex" . . . . . 97.08 299 99.67 100.00 0.00e+00 . . . . 25375 1 99 no PDB 2QBP . "Crystal Structure Of Ptp1b-inhibitor Complex" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 100 no PDB 2QBQ . "Crystal Structure Of Ptp1b-Inhibitor Complex" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 101 no PDB 2QBR . "Crystal Structure Of Ptp1b-Inhibitor Complex" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 102 no PDB 2QBS . "Crystal Structure Of Ptp1b-Inhibitor Complex" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 103 no PDB 2VEU . "Crystal Structure Of Protein Tyrosine Phosphatase 1b In Complex With An Isothiazolidinone-containing Inhibitor" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 104 no PDB 2VEV . "Crystal Strucutre Of Protein Tyrosine Phosphatase 1b In Complex With An Isothiazolidinone-Containing Inhibitor" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 105 no PDB 2VEW . "Crystal Strucutre Of Protein Tyrosine Phosphatase 1b In Complex With An Isothiazolidinone-Containing Inhibitor" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 106 no PDB 2VEX . "Crystal Strucutre Of Protein Tyrosine Phosphatase 1b In Complex With An Isothiazolidinone-Containing Inhibitor" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 107 no PDB 2VEY . "Crystal Strucutre Of Protein Tyrosine Phosphatase 1b In Complex With An Isothiazolidinone-Containing Inhibitor" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 108 no PDB 2ZMM . "Crystal Structure Of Ptp1b-Inhibitor Complex" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 109 no PDB 2ZN7 . "Crystal Structures Of Ptp1b-Inhibitor Complexes" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 110 no PDB 3A5J . "Crystal Structure Of Protein-Tyrosine Phosphatase 1b" . . . . . 99.03 327 98.69 98.69 0.00e+00 . . . . 25375 1 111 no PDB 3A5K . "Crystal Structure Of Protein-Tyrosine Phosphatase 1b" . . . . . 98.05 304 98.34 98.34 0.00e+00 . . . . 25375 1 112 no PDB 3CWE . "Ptp1b In Complex With A Phosphonic Acid Inhibitor" . . . . . 91.88 290 100.00 100.00 0.00e+00 . . . . 25375 1 113 no PDB 3D9C . "Crystal Structure Ptp1b Complex With Aryl Seleninic Acid" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 114 no PDB 3EAX . "Crystal Structure Ptp1b Complex With Small Molecule Compound Lzp-6" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 115 no PDB 3EB1 . "Crystal Structure Ptp1b Complex With Small Molecule Inhibitor Lzp-25" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 116 no PDB 3EU0 . "Crystal Structure Of The S-Nitrosylated Cys215 Of Ptp1b" . . . . . 99.03 327 98.69 98.69 0.00e+00 . . . . 25375 1 117 no PDB 3I7Z . "Protein Tyrosine Phosphatase 1b - Transition State Analog Fo First Catalytic Step" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 118 no PDB 3I80 . "Protein Tyrosine Phosphatase 1b - Transition State Analog Fo Second Catalytic Step" . . . . . 97.73 321 100.00 100.00 0.00e+00 . . . . 25375 1 119 no PDB 3QKP . "Protein Tyrosine Phosphatase 1b - Apo W179f Mutant With Open Wpd-Loop" . . . . . 97.73 321 99.67 100.00 0.00e+00 . . . . 25375 1 120 no PDB 3QKQ . "Protein Tyrosine Phosphatase 1b - W179f Mutant Bound With Vanadate" . . . . . 97.73 321 99.67 100.00 0.00e+00 . . . . 25375 1 121 no PDB 3SME . "Structure Of Ptp1b Inactivated By H2o2BICARBONATE" . . . . . 98.38 300 99.01 99.01 0.00e+00 . . . . 25375 1 122 no PDB 3ZMP . "Src-derived Peptide Inhibitor Complex Of Ptp1b" . . . . . 99.03 329 98.69 98.69 0.00e+00 . . . . 25375 1 123 no PDB 3ZMQ . "Src-derived Mutant Peptide Inhibitor Complex Of Ptp1b" . . . . . 99.03 329 98.69 98.69 0.00e+00 . . . . 25375 1 124 no PDB 3ZV2 . "Human Protein-Tyrosine Phosphatase 1b C215a, S216a Mutant" . . . . . 97.73 320 99.34 99.67 0.00e+00 . . . . 25375 1 125 no PDB 4BJO . "Nitrate In The Active Site Of Ptp1b Is A Putative Mimetic Of The Transition State" . . . . . 97.40 338 100.00 100.00 0.00e+00 . . . . 25375 1 126 no PDB 4I8N . "Crystal Structure Of Protein Tyrosine Phosphatase 1b In Complex With An Inhibitor [(4-{(2s)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluor" . . . . . 98.38 354 99.67 99.67 0.00e+00 . . . . 25375 1 127 no PDB 4QAP . "The Second Sphere Residue T263 Is Important For Function And Activity Of Ptp1b Through Modulating Wpd Loop" . . . . . 97.08 299 99.67 99.67 0.00e+00 . . . . 25375 1 128 no PDB 4QBW . "The Second Sphere Residue T263 Is Important For Function And Activity Of Ptp1b Through Modulating Wpd Loop" . . . . . 97.08 299 100.00 100.00 0.00e+00 . . . . 25375 1 129 no PDB 4Y14 . "Structure Of Protein Tyrosine Phosphatase 1b Complexed With Inhibitor (ptp1b:cpt157633)" . . . . . 100.00 308 100.00 100.00 0.00e+00 . . . . 25375 1 130 no PDB 4ZRT . "Ptp1bc215s Bound To Nephrin Peptide Substrate" . . . . . 96.75 298 99.66 99.66 0.00e+00 . . . . 25375 1 131 no DBJ BAF83327 . "unnamed protein product [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 132 no DBJ BAG11007 . "protein tyrosine phosphatase, non-receptor type 1 [synthetic construct]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 133 no DBJ BAG38152 . "unnamed protein product [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 134 no DBJ BAG61697 . "unnamed protein product [Homo sapiens]" . . . . . 74.03 362 100.00 100.00 3.70e-165 . . . . 25375 1 135 no EMBL CAH90487 . "hypothetical protein [Pongo abelii]" . . . . . 97.73 435 99.34 99.67 0.00e+00 . . . . 25375 1 136 no EMBL CAN13184 . "protein tyrosine phosphatase, non-receptor type 1 [Sus scrofa]" . . . . . 97.73 427 98.01 99.67 0.00e+00 . . . . 25375 1 137 no GB AAA60157 . "non-receptor tyrosine phosphatase 1 [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 138 no GB AAA60223 . "phosphotyrosyl-protein phosphatase (EC 3.1.3.48) [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 139 no GB AAH15660 . "Protein tyrosine phosphatase, non-receptor type 1 [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 140 no GB AAH18164 . "Protein tyrosine phosphatase, non-receptor type 1 [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 141 no GB AAP35398 . "protein tyrosine phosphatase, non-receptor type 1 [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 142 no REF NP_001106906 . "tyrosine-protein phosphatase non-receptor type 1 [Sus scrofa]" . . . . . 97.73 427 98.01 99.67 0.00e+00 . . . . 25375 1 143 no REF NP_001125254 . "tyrosine-protein phosphatase non-receptor type 1 [Pongo abelii]" . . . . . 97.73 435 99.34 99.67 0.00e+00 . . . . 25375 1 144 no REF NP_001245122 . "tyrosine-protein phosphatase non-receptor type 1 [Macaca mulatta]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 145 no REF NP_001265547 . "tyrosine-protein phosphatase non-receptor type 1 isoform 2 [Homo sapiens]" . . . . . 74.03 362 100.00 100.00 3.70e-165 . . . . 25375 1 146 no REF NP_002818 . "tyrosine-protein phosphatase non-receptor type 1 isoform 1 [Homo sapiens]" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 147 no SP P18031 . "RecName: Full=Tyrosine-protein phosphatase non-receptor type 1; AltName: Full=Protein-tyrosine phosphatase 1B; Short=PTP-1B" . . . . . 97.73 435 100.00 100.00 0.00e+00 . . . . 25375 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Protein Tyrosine Phosphatase' 25375 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 -2 GLY . 25375 1 2 -1 HIS . 25375 1 3 0 MET . 25375 1 4 1 ALA . 25375 1 5 2 SER . 25375 1 6 3 MET . 25375 1 7 4 GLU . 25375 1 8 5 MET . 25375 1 9 6 GLU . 25375 1 10 7 LYS . 25375 1 11 8 GLU . 25375 1 12 9 PHE . 25375 1 13 10 GLU . 25375 1 14 11 GLN . 25375 1 15 12 ILE . 25375 1 16 13 ASP . 25375 1 17 14 LYS . 25375 1 18 15 SER . 25375 1 19 16 GLY . 25375 1 20 17 SER . 25375 1 21 18 TRP . 25375 1 22 19 ALA . 25375 1 23 20 ALA . 25375 1 24 21 ILE . 25375 1 25 22 TYR . 25375 1 26 23 GLN . 25375 1 27 24 ASP . 25375 1 28 25 ILE . 25375 1 29 26 ARG . 25375 1 30 27 HIS . 25375 1 31 28 GLU . 25375 1 32 29 ALA . 25375 1 33 30 SER . 25375 1 34 31 ASP . 25375 1 35 32 PHE . 25375 1 36 33 PRO . 25375 1 37 34 CYS . 25375 1 38 35 ARG . 25375 1 39 36 VAL . 25375 1 40 37 ALA . 25375 1 41 38 LYS . 25375 1 42 39 LEU . 25375 1 43 40 PRO . 25375 1 44 41 LYS . 25375 1 45 42 ASN . 25375 1 46 43 LYS . 25375 1 47 44 ASN . 25375 1 48 45 ARG . 25375 1 49 46 ASN . 25375 1 50 47 ARG . 25375 1 51 48 TYR . 25375 1 52 49 ARG . 25375 1 53 50 ASP . 25375 1 54 51 VAL . 25375 1 55 52 SER . 25375 1 56 53 PRO . 25375 1 57 54 PHE . 25375 1 58 55 ASP . 25375 1 59 56 HIS . 25375 1 60 57 SER . 25375 1 61 58 ARG . 25375 1 62 59 ILE . 25375 1 63 60 LYS . 25375 1 64 61 LEU . 25375 1 65 62 HIS . 25375 1 66 63 GLN . 25375 1 67 64 GLU . 25375 1 68 65 ASP . 25375 1 69 66 ASN . 25375 1 70 67 ASP . 25375 1 71 68 TYR . 25375 1 72 69 ILE . 25375 1 73 70 ASN . 25375 1 74 71 ALA . 25375 1 75 72 SER . 25375 1 76 73 LEU . 25375 1 77 74 ILE . 25375 1 78 75 LYS . 25375 1 79 76 MET . 25375 1 80 77 GLU . 25375 1 81 78 GLU . 25375 1 82 79 ALA . 25375 1 83 80 GLN . 25375 1 84 81 ARG . 25375 1 85 82 SER . 25375 1 86 83 TYR . 25375 1 87 84 ILE . 25375 1 88 85 LEU . 25375 1 89 86 THR . 25375 1 90 87 GLN . 25375 1 91 88 GLY . 25375 1 92 89 PRO . 25375 1 93 90 LEU . 25375 1 94 91 PRO . 25375 1 95 92 ASN . 25375 1 96 93 THR . 25375 1 97 94 CYS . 25375 1 98 95 GLY . 25375 1 99 96 HIS . 25375 1 100 97 PHE . 25375 1 101 98 TRP . 25375 1 102 99 GLU . 25375 1 103 100 MET . 25375 1 104 101 VAL . 25375 1 105 102 TRP . 25375 1 106 103 GLU . 25375 1 107 104 GLN . 25375 1 108 105 LYS . 25375 1 109 106 SER . 25375 1 110 107 ARG . 25375 1 111 108 GLY . 25375 1 112 109 VAL . 25375 1 113 110 VAL . 25375 1 114 111 MET . 25375 1 115 112 LEU . 25375 1 116 113 ASN . 25375 1 117 114 ARG . 25375 1 118 115 VAL . 25375 1 119 116 MET . 25375 1 120 117 GLU . 25375 1 121 118 LYS . 25375 1 122 119 GLY . 25375 1 123 120 SER . 25375 1 124 121 LEU . 25375 1 125 122 LYS . 25375 1 126 123 CYS . 25375 1 127 124 ALA . 25375 1 128 125 GLN . 25375 1 129 126 TYR . 25375 1 130 127 TRP . 25375 1 131 128 PRO . 25375 1 132 129 GLN . 25375 1 133 130 LYS . 25375 1 134 131 GLU . 25375 1 135 132 GLU . 25375 1 136 133 LYS . 25375 1 137 134 GLU . 25375 1 138 135 MET . 25375 1 139 136 ILE . 25375 1 140 137 PHE . 25375 1 141 138 GLU . 25375 1 142 139 ASP . 25375 1 143 140 THR . 25375 1 144 141 ASN . 25375 1 145 142 LEU . 25375 1 146 143 LYS . 25375 1 147 144 LEU . 25375 1 148 145 THR . 25375 1 149 146 LEU . 25375 1 150 147 ILE . 25375 1 151 148 SER . 25375 1 152 149 GLU . 25375 1 153 150 ASP . 25375 1 154 151 ILE . 25375 1 155 152 LYS . 25375 1 156 153 SER . 25375 1 157 154 TYR . 25375 1 158 155 TYR . 25375 1 159 156 THR . 25375 1 160 157 VAL . 25375 1 161 158 ARG . 25375 1 162 159 GLN . 25375 1 163 160 LEU . 25375 1 164 161 GLU . 25375 1 165 162 LEU . 25375 1 166 163 GLU . 25375 1 167 164 ASN . 25375 1 168 165 LEU . 25375 1 169 166 THR . 25375 1 170 167 THR . 25375 1 171 168 GLN . 25375 1 172 169 GLU . 25375 1 173 170 THR . 25375 1 174 171 ARG . 25375 1 175 172 GLU . 25375 1 176 173 ILE . 25375 1 177 174 LEU . 25375 1 178 175 HIS . 25375 1 179 176 PHE . 25375 1 180 177 HIS . 25375 1 181 178 TYR . 25375 1 182 179 THR . 25375 1 183 180 THR . 25375 1 184 181 TRP . 25375 1 185 182 PRO . 25375 1 186 183 ASP . 25375 1 187 184 PHE . 25375 1 188 185 GLY . 25375 1 189 186 VAL . 25375 1 190 187 PRO . 25375 1 191 188 GLU . 25375 1 192 189 SER . 25375 1 193 190 PRO . 25375 1 194 191 ALA . 25375 1 195 192 SER . 25375 1 196 193 PHE . 25375 1 197 194 LEU . 25375 1 198 195 ASN . 25375 1 199 196 PHE . 25375 1 200 197 LEU . 25375 1 201 198 PHE . 25375 1 202 199 LYS . 25375 1 203 200 VAL . 25375 1 204 201 ARG . 25375 1 205 202 GLU . 25375 1 206 203 SER . 25375 1 207 204 GLY . 25375 1 208 205 SER . 25375 1 209 206 LEU . 25375 1 210 207 SER . 25375 1 211 208 PRO . 25375 1 212 209 GLU . 25375 1 213 210 HIS . 25375 1 214 211 GLY . 25375 1 215 212 PRO . 25375 1 216 213 VAL . 25375 1 217 214 VAL . 25375 1 218 215 VAL . 25375 1 219 216 HIS . 25375 1 220 217 CYS . 25375 1 221 218 SER . 25375 1 222 219 ALA . 25375 1 223 220 GLY . 25375 1 224 221 ILE . 25375 1 225 222 GLY . 25375 1 226 223 ARG . 25375 1 227 224 SER . 25375 1 228 225 GLY . 25375 1 229 226 THR . 25375 1 230 227 PHE . 25375 1 231 228 CYS . 25375 1 232 229 LEU . 25375 1 233 230 ALA . 25375 1 234 231 ASP . 25375 1 235 232 THR . 25375 1 236 233 CYS . 25375 1 237 234 LEU . 25375 1 238 235 LEU . 25375 1 239 236 LEU . 25375 1 240 237 MET . 25375 1 241 238 ASP . 25375 1 242 239 LYS . 25375 1 243 240 ARG . 25375 1 244 241 LYS . 25375 1 245 242 ASP . 25375 1 246 243 PRO . 25375 1 247 244 SER . 25375 1 248 245 SER . 25375 1 249 246 VAL . 25375 1 250 247 ASP . 25375 1 251 248 ILE . 25375 1 252 249 LYS . 25375 1 253 250 LYS . 25375 1 254 251 VAL . 25375 1 255 252 LEU . 25375 1 256 253 LEU . 25375 1 257 254 GLU . 25375 1 258 255 MET . 25375 1 259 256 ARG . 25375 1 260 257 LYS . 25375 1 261 258 PHE . 25375 1 262 259 ARG . 25375 1 263 260 MET . 25375 1 264 261 GLY . 25375 1 265 262 LEU . 25375 1 266 263 ILE . 25375 1 267 264 GLN . 25375 1 268 265 THR . 25375 1 269 266 ALA . 25375 1 270 267 ASP . 25375 1 271 268 GLN . 25375 1 272 269 LEU . 25375 1 273 270 ARG . 25375 1 274 271 PHE . 25375 1 275 272 SER . 25375 1 276 273 TYR . 25375 1 277 274 LEU . 25375 1 278 275 ALA . 25375 1 279 276 VAL . 25375 1 280 277 ILE . 25375 1 281 278 GLU . 25375 1 282 279 GLY . 25375 1 283 280 ALA . 25375 1 284 281 LYS . 25375 1 285 282 PHE . 25375 1 286 283 ILE . 25375 1 287 284 MET . 25375 1 288 285 GLY . 25375 1 289 286 ASP . 25375 1 290 287 SER . 25375 1 291 288 SER . 25375 1 292 289 VAL . 25375 1 293 290 GLN . 25375 1 294 291 ASP . 25375 1 295 292 GLN . 25375 1 296 293 TRP . 25375 1 297 294 LYS . 25375 1 298 295 GLU . 25375 1 299 296 LEU . 25375 1 300 297 SER . 25375 1 301 298 HIS . 25375 1 302 299 GLU . 25375 1 303 300 ASP . 25375 1 304 301 LEU . 25375 1 305 302 GLU . 25375 1 306 303 PRO . 25375 1 307 304 HIS . 25375 1 308 305 ASN . 25375 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 25375 1 . HIS 2 2 25375 1 . MET 3 3 25375 1 . ALA 4 4 25375 1 . SER 5 5 25375 1 . MET 6 6 25375 1 . GLU 7 7 25375 1 . MET 8 8 25375 1 . GLU 9 9 25375 1 . LYS 10 10 25375 1 . GLU 11 11 25375 1 . PHE 12 12 25375 1 . GLU 13 13 25375 1 . GLN 14 14 25375 1 . ILE 15 15 25375 1 . ASP 16 16 25375 1 . LYS 17 17 25375 1 . SER 18 18 25375 1 . GLY 19 19 25375 1 . SER 20 20 25375 1 . TRP 21 21 25375 1 . ALA 22 22 25375 1 . ALA 23 23 25375 1 . ILE 24 24 25375 1 . TYR 25 25 25375 1 . GLN 26 26 25375 1 . ASP 27 27 25375 1 . ILE 28 28 25375 1 . ARG 29 29 25375 1 . HIS 30 30 25375 1 . GLU 31 31 25375 1 . ALA 32 32 25375 1 . SER 33 33 25375 1 . ASP 34 34 25375 1 . PHE 35 35 25375 1 . PRO 36 36 25375 1 . CYS 37 37 25375 1 . ARG 38 38 25375 1 . VAL 39 39 25375 1 . ALA 40 40 25375 1 . LYS 41 41 25375 1 . LEU 42 42 25375 1 . PRO 43 43 25375 1 . LYS 44 44 25375 1 . ASN 45 45 25375 1 . LYS 46 46 25375 1 . ASN 47 47 25375 1 . ARG 48 48 25375 1 . ASN 49 49 25375 1 . ARG 50 50 25375 1 . TYR 51 51 25375 1 . ARG 52 52 25375 1 . ASP 53 53 25375 1 . VAL 54 54 25375 1 . SER 55 55 25375 1 . PRO 56 56 25375 1 . PHE 57 57 25375 1 . ASP 58 58 25375 1 . HIS 59 59 25375 1 . SER 60 60 25375 1 . ARG 61 61 25375 1 . ILE 62 62 25375 1 . LYS 63 63 25375 1 . LEU 64 64 25375 1 . HIS 65 65 25375 1 . GLN 66 66 25375 1 . GLU 67 67 25375 1 . ASP 68 68 25375 1 . ASN 69 69 25375 1 . ASP 70 70 25375 1 . TYR 71 71 25375 1 . ILE 72 72 25375 1 . ASN 73 73 25375 1 . ALA 74 74 25375 1 . SER 75 75 25375 1 . LEU 76 76 25375 1 . ILE 77 77 25375 1 . LYS 78 78 25375 1 . MET 79 79 25375 1 . GLU 80 80 25375 1 . GLU 81 81 25375 1 . ALA 82 82 25375 1 . GLN 83 83 25375 1 . ARG 84 84 25375 1 . SER 85 85 25375 1 . TYR 86 86 25375 1 . ILE 87 87 25375 1 . LEU 88 88 25375 1 . THR 89 89 25375 1 . GLN 90 90 25375 1 . GLY 91 91 25375 1 . PRO 92 92 25375 1 . LEU 93 93 25375 1 . PRO 94 94 25375 1 . ASN 95 95 25375 1 . THR 96 96 25375 1 . CYS 97 97 25375 1 . GLY 98 98 25375 1 . HIS 99 99 25375 1 . PHE 100 100 25375 1 . TRP 101 101 25375 1 . GLU 102 102 25375 1 . MET 103 103 25375 1 . VAL 104 104 25375 1 . TRP 105 105 25375 1 . GLU 106 106 25375 1 . GLN 107 107 25375 1 . LYS 108 108 25375 1 . SER 109 109 25375 1 . ARG 110 110 25375 1 . GLY 111 111 25375 1 . VAL 112 112 25375 1 . VAL 113 113 25375 1 . MET 114 114 25375 1 . LEU 115 115 25375 1 . ASN 116 116 25375 1 . ARG 117 117 25375 1 . VAL 118 118 25375 1 . MET 119 119 25375 1 . GLU 120 120 25375 1 . LYS 121 121 25375 1 . GLY 122 122 25375 1 . SER 123 123 25375 1 . LEU 124 124 25375 1 . LYS 125 125 25375 1 . CYS 126 126 25375 1 . ALA 127 127 25375 1 . GLN 128 128 25375 1 . TYR 129 129 25375 1 . TRP 130 130 25375 1 . PRO 131 131 25375 1 . GLN 132 132 25375 1 . LYS 133 133 25375 1 . GLU 134 134 25375 1 . GLU 135 135 25375 1 . LYS 136 136 25375 1 . GLU 137 137 25375 1 . MET 138 138 25375 1 . ILE 139 139 25375 1 . PHE 140 140 25375 1 . GLU 141 141 25375 1 . ASP 142 142 25375 1 . THR 143 143 25375 1 . ASN 144 144 25375 1 . LEU 145 145 25375 1 . LYS 146 146 25375 1 . LEU 147 147 25375 1 . THR 148 148 25375 1 . LEU 149 149 25375 1 . ILE 150 150 25375 1 . SER 151 151 25375 1 . GLU 152 152 25375 1 . ASP 153 153 25375 1 . ILE 154 154 25375 1 . LYS 155 155 25375 1 . SER 156 156 25375 1 . TYR 157 157 25375 1 . TYR 158 158 25375 1 . THR 159 159 25375 1 . VAL 160 160 25375 1 . ARG 161 161 25375 1 . GLN 162 162 25375 1 . LEU 163 163 25375 1 . GLU 164 164 25375 1 . LEU 165 165 25375 1 . GLU 166 166 25375 1 . ASN 167 167 25375 1 . LEU 168 168 25375 1 . THR 169 169 25375 1 . THR 170 170 25375 1 . GLN 171 171 25375 1 . GLU 172 172 25375 1 . THR 173 173 25375 1 . ARG 174 174 25375 1 . GLU 175 175 25375 1 . ILE 176 176 25375 1 . LEU 177 177 25375 1 . HIS 178 178 25375 1 . PHE 179 179 25375 1 . HIS 180 180 25375 1 . TYR 181 181 25375 1 . THR 182 182 25375 1 . THR 183 183 25375 1 . TRP 184 184 25375 1 . PRO 185 185 25375 1 . ASP 186 186 25375 1 . PHE 187 187 25375 1 . GLY 188 188 25375 1 . VAL 189 189 25375 1 . PRO 190 190 25375 1 . GLU 191 191 25375 1 . SER 192 192 25375 1 . PRO 193 193 25375 1 . ALA 194 194 25375 1 . SER 195 195 25375 1 . PHE 196 196 25375 1 . LEU 197 197 25375 1 . ASN 198 198 25375 1 . PHE 199 199 25375 1 . LEU 200 200 25375 1 . PHE 201 201 25375 1 . LYS 202 202 25375 1 . VAL 203 203 25375 1 . ARG 204 204 25375 1 . GLU 205 205 25375 1 . SER 206 206 25375 1 . GLY 207 207 25375 1 . SER 208 208 25375 1 . LEU 209 209 25375 1 . SER 210 210 25375 1 . PRO 211 211 25375 1 . GLU 212 212 25375 1 . HIS 213 213 25375 1 . GLY 214 214 25375 1 . PRO 215 215 25375 1 . VAL 216 216 25375 1 . VAL 217 217 25375 1 . VAL 218 218 25375 1 . HIS 219 219 25375 1 . CYS 220 220 25375 1 . SER 221 221 25375 1 . ALA 222 222 25375 1 . GLY 223 223 25375 1 . ILE 224 224 25375 1 . GLY 225 225 25375 1 . ARG 226 226 25375 1 . SER 227 227 25375 1 . GLY 228 228 25375 1 . THR 229 229 25375 1 . PHE 230 230 25375 1 . CYS 231 231 25375 1 . LEU 232 232 25375 1 . ALA 233 233 25375 1 . ASP 234 234 25375 1 . THR 235 235 25375 1 . CYS 236 236 25375 1 . LEU 237 237 25375 1 . LEU 238 238 25375 1 . LEU 239 239 25375 1 . MET 240 240 25375 1 . ASP 241 241 25375 1 . LYS 242 242 25375 1 . ARG 243 243 25375 1 . LYS 244 244 25375 1 . ASP 245 245 25375 1 . PRO 246 246 25375 1 . SER 247 247 25375 1 . SER 248 248 25375 1 . VAL 249 249 25375 1 . ASP 250 250 25375 1 . ILE 251 251 25375 1 . LYS 252 252 25375 1 . LYS 253 253 25375 1 . VAL 254 254 25375 1 . LEU 255 255 25375 1 . LEU 256 256 25375 1 . GLU 257 257 25375 1 . MET 258 258 25375 1 . ARG 259 259 25375 1 . LYS 260 260 25375 1 . PHE 261 261 25375 1 . ARG 262 262 25375 1 . MET 263 263 25375 1 . GLY 264 264 25375 1 . LEU 265 265 25375 1 . ILE 266 266 25375 1 . GLN 267 267 25375 1 . THR 268 268 25375 1 . ALA 269 269 25375 1 . ASP 270 270 25375 1 . GLN 271 271 25375 1 . LEU 272 272 25375 1 . ARG 273 273 25375 1 . PHE 274 274 25375 1 . SER 275 275 25375 1 . TYR 276 276 25375 1 . LEU 277 277 25375 1 . ALA 278 278 25375 1 . VAL 279 279 25375 1 . ILE 280 280 25375 1 . GLU 281 281 25375 1 . GLY 282 282 25375 1 . ALA 283 283 25375 1 . LYS 284 284 25375 1 . PHE 285 285 25375 1 . ILE 286 286 25375 1 . MET 287 287 25375 1 . GLY 288 288 25375 1 . ASP 289 289 25375 1 . SER 290 290 25375 1 . SER 291 291 25375 1 . VAL 292 292 25375 1 . GLN 293 293 25375 1 . ASP 294 294 25375 1 . GLN 295 295 25375 1 . TRP 296 296 25375 1 . LYS 297 297 25375 1 . GLU 298 298 25375 1 . LEU 299 299 25375 1 . SER 300 300 25375 1 . HIS 301 301 25375 1 . GLU 302 302 25375 1 . ASP 303 303 25375 1 . LEU 304 304 25375 1 . GLU 305 305 25375 1 . PRO 306 306 25375 1 . HIS 307 307 25375 1 . ASN 308 308 25375 1 stop_ save_ save_CPT-157633 _Entity.Sf_category entity _Entity.Sf_framecode CPT-157633 _Entity.Entry_ID 25375 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CPT-157633 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 1 _Entity.Nonpolymer_comp_label $chem_comp_CPT-157633 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CPT-157633 $chem_comp_CPT-157633 25375 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 25375 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PTP1B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25375 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 25375 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PTP1B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . RP1B . . . 25375 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CPT-157633 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CPT-157633 _Chem_comp.Entry_ID 25375 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name CPT-157633 _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula C12H14BrF2N2O6PS _Chem_comp.Formula_weight 465.209 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; HETATM 1 OAC DRG 1 -12.340 -9.440 -6.530 1.00 20.00 O HETATM 2 PAX DRG 1 -11.600 -8.590 -5.380 1.00 20.00 P HETATM 3 OAD DRG 1 -12.660 -7.450 -4.970 1.00 20.00 O HETATM 4 OAI DRG 1 -10.340 -8.000 -5.890 1.00 20.00 O HETATM 5 CAW DRG 1 -11.340 -9.730 -3.880 1.00 20.00 C HETATM 6 FAE DRG 1 -12.530 -9.920 -3.280 1.00 20.00 F HETATM 7 FAF DRG 1 -10.960 -10.900 -4.420 1.00 20.00 F HETATM 8 CAV DRG 1 -10.410 -9.300 -2.880 1.00 20.00 C HETATM 9 CAT DRG 1 -9.620 -10.210 -2.110 1.00 20.00 C HETATM 10 BRAG DRG 1 -10.230 -11.910 -1.550 1.00 20.00 BR HETATM 11 CD2 DRG 1 -8.530 -9.750 -1.340 1.00 20.00 C HETATM 12 HD2 DRG 1 -7.860 -10.450 -0.850 1.00 20.00 H HETATM 13 CAP DRG 1 -10.150 -7.910 -2.750 1.00 20.00 C HETATM 14 HAP DRG 1 -10.830 -7.170 -3.170 1.00 20.00 H HETATM 15 CD1 DRG 1 -9.090 -7.450 -1.950 1.00 20.00 C HETATM 16 HD1 DRG 1 -8.890 -6.380 -1.890 1.00 20.00 H HETATM 17 CG DRG 1 -8.270 -8.370 -1.270 1.00 20.00 C HETATM 18 CB DRG 1 -7.250 -7.890 -0.440 1.00 20.00 C HETATM 19 HB1 DRG 1 -7.426 -6.826 -0.283 1.00 20.00 H HETATM 20 HB2 DRG 1 -7.262 -8.463 0.487 1.00 20.00 H HETATM 21 CA DRG 1 -5.850 -8.000 -1.060 1.00 20.00 C HETATM 22 HA DRG 1 -5.681 -9.039 -1.344 1.00 20.00 H HETATM 23 C DRG 1 -5.750 -7.130 -2.330 1.00 20.00 C HETATM 24 O DRG 1 -5.690 -5.900 -2.230 1.00 20.00 O HETATM 25 NAM DRG 1 -5.850 -7.830 -3.480 1.00 20.00 N HETATM 26 HAM DRG 1 -5.990 -8.820 -3.470 1.00 20.00 H HETATM 27 CAA DRG 1 -5.770 -7.140 -4.780 1.00 20.00 C HETATM 28 HAB DRG 1 -5.617 -6.073 -4.617 1.00 20.00 H HETATM 29 HAC DRG 1 -6.698 -7.294 -5.330 1.00 20.00 H HETATM 30 HAA DRG 1 -4.922 -7.588 -5.299 1.00 20.00 H HETATM 31 N DRG 1 -4.820 -7.590 -0.090 1.00 20.00 N HETATM 32 H DRG 1 -5.180 -7.780 0.830 1.00 20.00 H HETATM 33 SAY DRG 1 -3.440 -8.440 -0.260 1.00 20.00 S HETATM 34 OAJ DRG 1 -2.290 -7.710 0.440 1.00 20.00 O HETATM 35 OAK DRG 1 -3.110 -8.620 -1.740 1.00 20.00 O HETATM 36 CAB DRG 1 -3.640 -10.060 0.470 1.00 20.00 C HETATM 37 HAE DRG 1 -3.877 -9.955 1.529 1.00 20.00 H HETATM 38 HAF DRG 1 -2.715 -10.625 0.359 1.00 20.00 H HETATM 39 HAD DRG 1 -4.462 -10.494 -0.098 1.00 20.00 H CONECT 1 2 CONECT 2 1 3 4 5 CONECT 3 2 CONECT 4 2 CONECT 5 2 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 9 13 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 CONECT 12 11 CONECT 13 8 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 11 15 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 23 31 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 CONECT 31 21 32 33 CONECT 32 31 CONECT 33 31 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 37 38 39 CONECT 37 36 CONECT 38 36 CONECT 39 36 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25375 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM PTP1B, 0.3 mM CPT-157633, 50 mM HEPES pH 6.8, 150 mM NaCl, 0.5 mM TCEP + 10% D2O' _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 PTP1B '[U-99% 13C; U-99% 15N; U-95% 2H]' . . 1 $PTP1B . . 0.2 . . mM . . . . 25375 1 2 CPT-157633 'natural abundance' . . 2 $CPT-157633 . . 0.3 . . mM . . . . 25375 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 25375 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25375 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 25375 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25375 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25375 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25375 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 25375 1 pH 6.8 . pH 25375 1 pressure ambient . atm 25375 1 temperature 298 . K 25375 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25375 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25375 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25375 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25375 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25375 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25375 2 processing 25375 2 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 25375 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 25375 _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 . 850 . . . 25375 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 25375 _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 TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25375 1 2 '3D TROSY-HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25375 1 3 '3D TROSY-HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25375 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 25375 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25375 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25375 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25375 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 25375 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 25375 1 2 '3D TROSY-HNCA' . . . 25375 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 5 5 SER CA C 13 60.370 0.000 . . . . . . 2 S CA . 25375 1 2 . 1 1 6 6 MET H H 1 8.593 0.001 . . . . . . 3 M H . 25375 1 3 . 1 1 6 6 MET CA C 13 60.099 0.008 . . . . . . 3 M CA . 25375 1 4 . 1 1 6 6 MET N N 15 119.556 0.058 . . . . . . 3 M N . 25375 1 5 . 1 1 7 7 GLU H H 1 7.963 0.005 . . . . . . 4 E H . 25375 1 6 . 1 1 7 7 GLU CA C 13 60.439 0.085 . . . . . . 4 E CA . 25375 1 7 . 1 1 7 7 GLU N N 15 119.636 0.036 . . . . . . 4 E N . 25375 1 8 . 1 1 8 8 MET H H 1 7.631 0.004 . . . . . . 5 M H . 25375 1 9 . 1 1 8 8 MET CA C 13 59.960 0.000 . . . . . . 5 M CA . 25375 1 10 . 1 1 8 8 MET N N 15 120.667 0.100 . . . . . . 5 M N . 25375 1 11 . 1 1 9 9 GLU CA C 13 59.480 0.000 . . . . . . 6 E CA . 25375 1 12 . 1 1 10 10 LYS H H 1 8.339 0.002 . . . . . . 7 K H . 25375 1 13 . 1 1 10 10 LYS CA C 13 59.710 0.010 . . . . . . 7 K CA . 25375 1 14 . 1 1 10 10 LYS N N 15 119.763 0.034 . . . . . . 7 K N . 25375 1 15 . 1 1 11 11 GLU H H 1 8.201 0.002 . . . . . . 8 E H . 25375 1 16 . 1 1 11 11 GLU CA C 13 60.152 0.006 . . . . . . 8 E CA . 25375 1 17 . 1 1 11 11 GLU N N 15 121.717 0.012 . . . . . . 8 E N . 25375 1 18 . 1 1 12 12 PHE H H 1 8.452 0.002 . . . . . . 9 F H . 25375 1 19 . 1 1 12 12 PHE CA C 13 62.998 0.090 . . . . . . 9 F CA . 25375 1 20 . 1 1 12 12 PHE N N 15 119.303 0.129 . . . . . . 9 F N . 25375 1 21 . 1 1 13 13 GLU H H 1 8.126 0.008 . . . . . . 10 E H . 25375 1 22 . 1 1 13 13 GLU CA C 13 60.088 0.019 . . . . . . 10 E CA . 25375 1 23 . 1 1 13 13 GLU N N 15 117.830 0.048 . . . . . . 10 E N . 25375 1 24 . 1 1 14 14 GLN H H 1 7.688 0.000 . . . . . . 11 Q H . 25375 1 25 . 1 1 14 14 GLN CA C 13 59.531 0.034 . . . . . . 11 Q CA . 25375 1 26 . 1 1 14 14 GLN N N 15 118.788 0.060 . . . . . . 11 Q N . 25375 1 27 . 1 1 15 15 ILE H H 1 8.021 0.003 . . . . . . 12 I H . 25375 1 28 . 1 1 15 15 ILE CA C 13 65.566 0.037 . . . . . . 12 I CA . 25375 1 29 . 1 1 15 15 ILE N N 15 122.727 0.038 . . . . . . 12 I N . 25375 1 30 . 1 1 16 16 ASP H H 1 8.385 0.005 . . . . . . 13 D H . 25375 1 31 . 1 1 16 16 ASP CA C 13 58.542 0.027 . . . . . . 13 D CA . 25375 1 32 . 1 1 16 16 ASP N N 15 119.659 0.039 . . . . . . 13 D N . 25375 1 33 . 1 1 17 17 LYS H H 1 8.263 0.001 . . . . . . 14 K H . 25375 1 34 . 1 1 17 17 LYS CA C 13 59.497 0.017 . . . . . . 14 K CA . 25375 1 35 . 1 1 17 17 LYS N N 15 117.948 0.002 . . . . . . 14 K N . 25375 1 36 . 1 1 18 18 SER H H 1 7.399 0.004 . . . . . . 15 S H . 25375 1 37 . 1 1 18 18 SER CA C 13 59.199 0.025 . . . . . . 15 S CA . 25375 1 38 . 1 1 18 18 SER N N 15 111.563 0.052 . . . . . . 15 S N . 25375 1 39 . 1 1 19 19 GLY H H 1 7.747 0.001 . . . . . . 16 G H . 25375 1 40 . 1 1 19 19 GLY CA C 13 47.587 0.007 . . . . . . 16 G CA . 25375 1 41 . 1 1 19 19 GLY N N 15 113.044 0.020 . . . . . . 16 G N . 25375 1 42 . 1 1 20 20 SER H H 1 7.683 0.018 . . . . . . 17 S H . 25375 1 43 . 1 1 20 20 SER CA C 13 59.249 0.076 . . . . . . 17 S CA . 25375 1 44 . 1 1 20 20 SER N N 15 111.537 0.044 . . . . . . 17 S N . 25375 1 45 . 1 1 21 21 TRP H H 1 7.042 0.002 . . . . . . 18 W H . 25375 1 46 . 1 1 21 21 TRP HE1 H 1 10.926 0.000 . . . . . . 18 W HE1 . 25375 1 47 . 1 1 21 21 TRP CA C 13 61.151 0.126 . . . . . . 18 W CA . 25375 1 48 . 1 1 21 21 TRP N N 15 121.926 0.100 . . . . . . 18 W N . 25375 1 49 . 1 1 21 21 TRP NE1 N 15 130.979 0.000 . . . . . . 18 W NE1 . 25375 1 50 . 1 1 22 22 ALA H H 1 8.599 0.003 . . . . . . 19 A H . 25375 1 51 . 1 1 22 22 ALA CA C 13 56.273 0.057 . . . . . . 19 A CA . 25375 1 52 . 1 1 22 22 ALA N N 15 119.576 0.026 . . . . . . 19 A N . 25375 1 53 . 1 1 23 23 ALA H H 1 7.595 0.000 . . . . . . 20 A H . 25375 1 54 . 1 1 23 23 ALA CA C 13 55.778 0.002 . . . . . . 20 A CA . 25375 1 55 . 1 1 23 23 ALA N N 15 122.809 0.075 . . . . . . 20 A N . 25375 1 56 . 1 1 24 24 ILE H H 1 7.831 0.002 . . . . . . 21 I H . 25375 1 57 . 1 1 24 24 ILE CA C 13 64.155 0.010 . . . . . . 21 I CA . 25375 1 58 . 1 1 24 24 ILE N N 15 119.454 0.067 . . . . . . 21 I N . 25375 1 59 . 1 1 25 25 TYR H H 1 8.533 0.023 . . . . . . 22 Y H . 25375 1 60 . 1 1 25 25 TYR CA C 13 62.711 0.004 . . . . . . 22 Y CA . 25375 1 61 . 1 1 25 25 TYR N N 15 120.262 0.076 . . . . . . 22 Y N . 25375 1 62 . 1 1 26 26 GLN H H 1 8.106 0.003 . . . . . . 23 Q H . 25375 1 63 . 1 1 26 26 GLN CA C 13 59.282 0.022 . . . . . . 23 Q CA . 25375 1 64 . 1 1 26 26 GLN N N 15 118.324 0.038 . . . . . . 23 Q N . 25375 1 65 . 1 1 27 27 ASP H H 1 7.755 0.003 . . . . . . 24 D H . 25375 1 66 . 1 1 27 27 ASP CA C 13 58.490 0.024 . . . . . . 24 D CA . 25375 1 67 . 1 1 27 27 ASP N N 15 121.060 0.105 . . . . . . 24 D N . 25375 1 68 . 1 1 28 28 ILE H H 1 7.617 0.008 . . . . . . 25 I H . 25375 1 69 . 1 1 28 28 ILE CA C 13 65.755 0.021 . . . . . . 25 I CA . 25375 1 70 . 1 1 28 28 ILE N N 15 120.653 0.102 . . . . . . 25 I N . 25375 1 71 . 1 1 29 29 ARG H H 1 7.637 0.003 . . . . . . 26 R H . 25375 1 72 . 1 1 29 29 ARG CA C 13 60.618 0.025 . . . . . . 26 R CA . 25375 1 73 . 1 1 29 29 ARG N N 15 117.320 0.053 . . . . . . 26 R N . 25375 1 74 . 1 1 30 30 HIS H H 1 8.060 0.002 . . . . . . 27 H H . 25375 1 75 . 1 1 30 30 HIS CA C 13 58.748 0.048 . . . . . . 27 H CA . 25375 1 76 . 1 1 30 30 HIS N N 15 116.555 0.022 . . . . . . 27 H N . 25375 1 77 . 1 1 31 31 GLU H H 1 7.784 0.002 . . . . . . 28 E H . 25375 1 78 . 1 1 31 31 GLU CA C 13 57.095 0.014 . . . . . . 28 E CA . 25375 1 79 . 1 1 31 31 GLU N N 15 117.787 0.055 . . . . . . 28 E N . 25375 1 80 . 1 1 32 32 ALA H H 1 7.334 0.001 . . . . . . 29 A H . 25375 1 81 . 1 1 32 32 ALA CA C 13 53.450 0.019 . . . . . . 29 A CA . 25375 1 82 . 1 1 32 32 ALA N N 15 123.363 0.040 . . . . . . 29 A N . 25375 1 83 . 1 1 33 33 SER H H 1 7.901 0.000 . . . . . . 30 S H . 25375 1 84 . 1 1 33 33 SER CA C 13 60.147 0.012 . . . . . . 30 S CA . 25375 1 85 . 1 1 33 33 SER N N 15 117.455 0.058 . . . . . . 30 S N . 25375 1 86 . 1 1 34 34 ASP H H 1 8.001 0.004 . . . . . . 31 D H . 25375 1 87 . 1 1 34 34 ASP CA C 13 54.274 0.004 . . . . . . 31 D CA . 25375 1 88 . 1 1 34 34 ASP N N 15 122.658 0.050 . . . . . . 31 D N . 25375 1 89 . 1 1 35 35 PHE H H 1 6.544 0.003 . . . . . . 32 F H . 25375 1 90 . 1 1 35 35 PHE CA C 13 55.894 0.000 . . . . . . 32 F CA . 25375 1 91 . 1 1 35 35 PHE N N 15 119.742 0.038 . . . . . . 32 F N . 25375 1 92 . 1 1 36 36 PRO CA C 13 65.087 0.000 . . . . . . 33 P CA . 25375 1 93 . 1 1 37 37 CYS H H 1 9.029 0.001 . . . . . . 34 C H . 25375 1 94 . 1 1 37 37 CYS CA C 13 57.151 0.007 . . . . . . 34 C CA . 25375 1 95 . 1 1 37 37 CYS N N 15 126.452 0.062 . . . . . . 34 C N . 25375 1 96 . 1 1 38 38 ARG H H 1 9.382 0.002 . . . . . . 35 R H . 25375 1 97 . 1 1 38 38 ARG CA C 13 60.492 0.003 . . . . . . 35 R CA . 25375 1 98 . 1 1 38 38 ARG N N 15 122.023 0.020 . . . . . . 35 R N . 25375 1 99 . 1 1 39 39 VAL H H 1 9.567 0.003 . . . . . . 36 V H . 25375 1 100 . 1 1 39 39 VAL CA C 13 67.611 0.019 . . . . . . 36 V CA . 25375 1 101 . 1 1 39 39 VAL N N 15 121.739 0.019 . . . . . . 36 V N . 25375 1 102 . 1 1 40 40 ALA H H 1 8.387 0.003 . . . . . . 37 A H . 25375 1 103 . 1 1 40 40 ALA CA C 13 55.346 0.015 . . . . . . 37 A CA . 25375 1 104 . 1 1 40 40 ALA N N 15 121.670 0.038 . . . . . . 37 A N . 25375 1 105 . 1 1 41 41 LYS H H 1 6.706 0.001 . . . . . . 38 K H . 25375 1 106 . 1 1 41 41 LYS CA C 13 55.873 0.047 . . . . . . 38 K CA . 25375 1 107 . 1 1 41 41 LYS N N 15 111.116 0.027 . . . . . . 38 K N . 25375 1 108 . 1 1 42 42 LEU H H 1 7.392 0.000 . . . . . . 39 L H . 25375 1 109 . 1 1 42 42 LEU CA C 13 54.757 0.000 . . . . . . 39 L CA . 25375 1 110 . 1 1 42 42 LEU N N 15 123.780 0.028 . . . . . . 39 L N . 25375 1 111 . 1 1 43 43 PRO CA C 13 66.910 0.000 . . . . . . 40 P CA . 25375 1 112 . 1 1 44 44 LYS H H 1 8.025 0.002 . . . . . . 41 K H . 25375 1 113 . 1 1 44 44 LYS CA C 13 58.634 0.008 . . . . . . 41 K CA . 25375 1 114 . 1 1 44 44 LYS N N 15 114.219 0.029 . . . . . . 41 K N . 25375 1 115 . 1 1 45 45 ASN H H 1 7.648 0.001 . . . . . . 42 N H . 25375 1 116 . 1 1 45 45 ASN CA C 13 53.622 0.002 . . . . . . 42 N CA . 25375 1 117 . 1 1 45 45 ASN N N 15 117.016 0.050 . . . . . . 42 N N . 25375 1 118 . 1 1 46 46 LYS H H 1 7.293 0.001 . . . . . . 43 K H . 25375 1 119 . 1 1 46 46 LYS CA C 13 61.442 0.000 . . . . . . 43 K CA . 25375 1 120 . 1 1 46 46 LYS N N 15 123.493 0.073 . . . . . . 43 K N . 25375 1 121 . 1 1 47 47 ASN H H 1 8.306 0.002 . . . . . . 44 N H . 25375 1 122 . 1 1 47 47 ASN CA C 13 53.766 0.007 . . . . . . 44 N CA . 25375 1 123 . 1 1 47 47 ASN N N 15 113.701 0.034 . . . . . . 44 N N . 25375 1 124 . 1 1 48 48 ARG H H 1 7.780 0.002 . . . . . . 45 R H . 25375 1 125 . 1 1 48 48 ARG CA C 13 56.813 0.076 . . . . . . 45 R CA . 25375 1 126 . 1 1 48 48 ARG N N 15 115.423 0.015 . . . . . . 45 R N . 25375 1 127 . 1 1 49 49 ASN H H 1 7.380 0.002 . . . . . . 46 N H . 25375 1 128 . 1 1 49 49 ASN CA C 13 53.203 0.025 . . . . . . 46 N CA . 25375 1 129 . 1 1 49 49 ASN N N 15 119.857 0.059 . . . . . . 46 N N . 25375 1 130 . 1 1 50 50 ARG H H 1 9.082 0.003 . . . . . . 47 R H . 25375 1 131 . 1 1 50 50 ARG CA C 13 59.851 0.000 . . . . . . 47 R CA . 25375 1 132 . 1 1 50 50 ARG N N 15 126.677 0.026 . . . . . . 47 R N . 25375 1 133 . 1 1 51 51 TYR H H 1 9.281 0.000 . . . . . . 48 Y H . 25375 1 134 . 1 1 51 51 TYR N N 15 117.203 0.000 . . . . . . 48 Y N . 25375 1 135 . 1 1 52 52 ARG CA C 13 58.660 0.000 . . . . . . 49 R CA . 25375 1 136 . 1 1 53 53 ASP H H 1 8.873 0.002 . . . . . . 50 D H . 25375 1 137 . 1 1 53 53 ASP CA C 13 53.486 0.002 . . . . . . 50 D CA . 25375 1 138 . 1 1 53 53 ASP N N 15 113.270 0.032 . . . . . . 50 D N . 25375 1 139 . 1 1 54 54 VAL H H 1 6.837 0.001 . . . . . . 51 V H . 25375 1 140 . 1 1 54 54 VAL CA C 13 63.382 0.002 . . . . . . 51 V CA . 25375 1 141 . 1 1 54 54 VAL N N 15 119.646 0.031 . . . . . . 51 V N . 25375 1 142 . 1 1 55 55 SER H H 1 7.698 0.000 . . . . . . 52 S H . 25375 1 143 . 1 1 55 55 SER CA C 13 56.377 0.000 . . . . . . 52 S CA . 25375 1 144 . 1 1 55 55 SER N N 15 123.038 0.087 . . . . . . 52 S N . 25375 1 145 . 1 1 56 56 PRO CA C 13 62.658 0.000 . . . . . . 53 P CA . 25375 1 146 . 1 1 57 57 PHE H H 1 7.038 0.003 . . . . . . 54 F H . 25375 1 147 . 1 1 57 57 PHE CA C 13 56.260 0.020 . . . . . . 54 F CA . 25375 1 148 . 1 1 57 57 PHE N N 15 124.482 0.025 . . . . . . 54 F N . 25375 1 149 . 1 1 58 58 ASP H H 1 9.205 0.004 . . . . . . 55 D H . 25375 1 150 . 1 1 58 58 ASP CA C 13 59.788 0.141 . . . . . . 55 D CA . 25375 1 151 . 1 1 58 58 ASP N N 15 124.572 0.033 . . . . . . 55 D N . 25375 1 152 . 1 1 59 59 HIS H H 1 8.923 0.001 . . . . . . 56 H H . 25375 1 153 . 1 1 59 59 HIS CA C 13 59.987 0.057 . . . . . . 56 H CA . 25375 1 154 . 1 1 59 59 HIS N N 15 115.520 0.036 . . . . . . 56 H N . 25375 1 155 . 1 1 60 60 SER H H 1 6.279 0.006 . . . . . . 57 S H . 25375 1 156 . 1 1 60 60 SER CA C 13 56.137 0.061 . . . . . . 57 S CA . 25375 1 157 . 1 1 60 60 SER N N 15 108.349 0.081 . . . . . . 57 S N . 25375 1 158 . 1 1 61 61 ARG H H 1 7.163 0.002 . . . . . . 58 R H . 25375 1 159 . 1 1 61 61 ARG CA C 13 56.407 0.008 . . . . . . 58 R CA . 25375 1 160 . 1 1 61 61 ARG N N 15 123.241 0.037 . . . . . . 58 R N . 25375 1 161 . 1 1 62 62 ILE H H 1 7.054 0.000 . . . . . . 59 I H . 25375 1 162 . 1 1 62 62 ILE CA C 13 58.013 0.013 . . . . . . 59 I CA . 25375 1 163 . 1 1 62 62 ILE N N 15 122.405 0.025 . . . . . . 59 I N . 25375 1 164 . 1 1 63 63 LYS H H 1 8.381 0.002 . . . . . . 60 K H . 25375 1 165 . 1 1 63 63 LYS CA C 13 55.779 0.014 . . . . . . 60 K CA . 25375 1 166 . 1 1 63 63 LYS N N 15 127.260 0.021 . . . . . . 60 K N . 25375 1 167 . 1 1 64 64 LEU H H 1 9.160 0.001 . . . . . . 61 L H . 25375 1 168 . 1 1 64 64 LEU CA C 13 54.801 0.051 . . . . . . 61 L CA . 25375 1 169 . 1 1 64 64 LEU N N 15 125.419 0.036 . . . . . . 61 L N . 25375 1 170 . 1 1 65 65 HIS H H 1 9.475 0.002 . . . . . . 62 H H . 25375 1 171 . 1 1 65 65 HIS CA C 13 54.840 0.034 . . . . . . 62 H CA . 25375 1 172 . 1 1 65 65 HIS N N 15 123.976 0.067 . . . . . . 62 H N . 25375 1 173 . 1 1 66 66 GLN H H 1 7.350 0.004 . . . . . . 63 Q H . 25375 1 174 . 1 1 66 66 GLN CA C 13 55.308 0.006 . . . . . . 63 Q CA . 25375 1 175 . 1 1 66 66 GLN N N 15 119.920 0.029 . . . . . . 63 Q N . 25375 1 176 . 1 1 67 67 GLU H H 1 8.360 0.003 . . . . . . 64 E H . 25375 1 177 . 1 1 67 67 GLU CA C 13 58.663 0.020 . . . . . . 64 E CA . 25375 1 178 . 1 1 67 67 GLU N N 15 121.351 0.033 . . . . . . 64 E N . 25375 1 179 . 1 1 68 68 ASP H H 1 8.246 0.000 . . . . . . 65 D H . 25375 1 180 . 1 1 68 68 ASP CA C 13 57.262 0.015 . . . . . . 65 D CA . 25375 1 181 . 1 1 68 68 ASP N N 15 118.606 0.040 . . . . . . 65 D N . 25375 1 182 . 1 1 69 69 ASN H H 1 7.346 0.001 . . . . . . 66 N H . 25375 1 183 . 1 1 69 69 ASN CA C 13 54.088 0.043 . . . . . . 66 N CA . 25375 1 184 . 1 1 69 69 ASN N N 15 114.293 0.036 . . . . . . 66 N N . 25375 1 185 . 1 1 70 70 ASP H H 1 8.057 0.001 . . . . . . 67 D H . 25375 1 186 . 1 1 70 70 ASP CA C 13 53.974 0.001 . . . . . . 67 D CA . 25375 1 187 . 1 1 70 70 ASP N N 15 126.081 0.050 . . . . . . 67 D N . 25375 1 188 . 1 1 71 71 TYR H H 1 7.904 0.000 . . . . . . 68 Y H . 25375 1 189 . 1 1 71 71 TYR CA C 13 61.712 0.022 . . . . . . 68 Y CA . 25375 1 190 . 1 1 71 71 TYR N N 15 118.752 0.041 . . . . . . 68 Y N . 25375 1 191 . 1 1 72 72 ILE H H 1 7.585 0.001 . . . . . . 69 I H . 25375 1 192 . 1 1 72 72 ILE CA C 13 59.494 0.009 . . . . . . 69 I CA . 25375 1 193 . 1 1 72 72 ILE N N 15 125.424 0.014 . . . . . . 69 I N . 25375 1 194 . 1 1 73 73 ASN H H 1 8.045 0.002 . . . . . . 70 N H . 25375 1 195 . 1 1 73 73 ASN CA C 13 53.154 0.009 . . . . . . 70 N CA . 25375 1 196 . 1 1 73 73 ASN N N 15 125.800 0.080 . . . . . . 70 N N . 25375 1 197 . 1 1 74 74 ALA H H 1 7.641 0.000 . . . . . . 71 A H . 25375 1 198 . 1 1 74 74 ALA CA C 13 52.387 0.000 . . . . . . 71 A CA . 25375 1 199 . 1 1 74 74 ALA N N 15 129.004 0.029 . . . . . . 71 A N . 25375 1 200 . 1 1 75 75 SER H H 1 9.015 0.002 . . . . . . 72 S H . 25375 1 201 . 1 1 75 75 SER CA C 13 58.220 0.022 . . . . . . 72 S CA . 25375 1 202 . 1 1 75 75 SER N N 15 117.037 0.069 . . . . . . 72 S N . 25375 1 203 . 1 1 76 76 LEU H H 1 8.886 0.004 . . . . . . 73 L H . 25375 1 204 . 1 1 76 76 LEU CA C 13 54.795 0.023 . . . . . . 73 L CA . 25375 1 205 . 1 1 76 76 LEU N N 15 126.933 0.025 . . . . . . 73 L N . 25375 1 206 . 1 1 77 77 ILE H H 1 9.389 0.003 . . . . . . 74 I H . 25375 1 207 . 1 1 77 77 ILE CA C 13 61.243 0.000 . . . . . . 74 I CA . 25375 1 208 . 1 1 77 77 ILE N N 15 128.589 0.057 . . . . . . 74 I N . 25375 1 209 . 1 1 78 78 LYS CA C 13 54.050 0.000 . . . . . . 75 K CA . 25375 1 210 . 1 1 79 79 MET H H 1 8.149 0.009 . . . . . . 76 M H . 25375 1 211 . 1 1 79 79 MET CA C 13 52.761 0.115 . . . . . . 76 M CA . 25375 1 212 . 1 1 79 79 MET N N 15 124.283 0.095 . . . . . . 76 M N . 25375 1 213 . 1 1 80 80 GLU H H 1 8.272 0.000 . . . . . . 77 E H . 25375 1 214 . 1 1 80 80 GLU CA C 13 60.889 0.002 . . . . . . 77 E CA . 25375 1 215 . 1 1 80 80 GLU N N 15 126.268 0.018 . . . . . . 77 E N . 25375 1 216 . 1 1 81 81 GLU H H 1 8.824 0.003 . . . . . . 78 E H . 25375 1 217 . 1 1 81 81 GLU CA C 13 59.707 0.007 . . . . . . 78 E CA . 25375 1 218 . 1 1 81 81 GLU N N 15 121.278 0.030 . . . . . . 78 E N . 25375 1 219 . 1 1 82 82 ALA H H 1 7.345 0.001 . . . . . . 79 A H . 25375 1 220 . 1 1 82 82 ALA CA C 13 53.349 0.046 . . . . . . 79 A CA . 25375 1 221 . 1 1 82 82 ALA N N 15 117.606 0.054 . . . . . . 79 A N . 25375 1 222 . 1 1 83 83 GLN H H 1 7.606 0.000 . . . . . . 80 Q H . 25375 1 223 . 1 1 83 83 GLN CA C 13 56.840 0.019 . . . . . . 80 Q CA . 25375 1 224 . 1 1 83 83 GLN N N 15 111.616 0.049 . . . . . . 80 Q N . 25375 1 225 . 1 1 84 84 ARG H H 1 7.160 0.001 . . . . . . 81 R H . 25375 1 226 . 1 1 84 84 ARG CA C 13 55.888 0.014 . . . . . . 81 R CA . 25375 1 227 . 1 1 84 84 ARG N N 15 118.482 0.032 . . . . . . 81 R N . 25375 1 228 . 1 1 85 85 SER H H 1 7.647 0.003 . . . . . . 82 S H . 25375 1 229 . 1 1 85 85 SER CA C 13 57.275 0.073 . . . . . . 82 S CA . 25375 1 230 . 1 1 85 85 SER N N 15 119.362 0.137 . . . . . . 82 S N . 25375 1 231 . 1 1 86 86 TYR H H 1 8.463 0.003 . . . . . . 83 Y H . 25375 1 232 . 1 1 86 86 TYR CA C 13 55.929 0.039 . . . . . . 83 Y CA . 25375 1 233 . 1 1 86 86 TYR N N 15 117.053 0.111 . . . . . . 83 Y N . 25375 1 234 . 1 1 87 87 ILE H H 1 9.255 0.007 . . . . . . 84 I H . 25375 1 235 . 1 1 87 87 ILE CA C 13 61.139 0.014 . . . . . . 84 I CA . 25375 1 236 . 1 1 87 87 ILE N N 15 122.937 0.135 . . . . . . 84 I N . 25375 1 237 . 1 1 88 88 LEU H H 1 8.598 0.005 . . . . . . 85 L H . 25375 1 238 . 1 1 88 88 LEU CA C 13 54.817 0.018 . . . . . . 85 L CA . 25375 1 239 . 1 1 88 88 LEU N N 15 129.085 0.040 . . . . . . 85 L N . 25375 1 240 . 1 1 89 89 THR H H 1 8.390 0.006 . . . . . . 86 T H . 25375 1 241 . 1 1 89 89 THR CA C 13 58.323 0.012 . . . . . . 86 T CA . 25375 1 242 . 1 1 89 89 THR N N 15 116.100 0.052 . . . . . . 86 T N . 25375 1 243 . 1 1 90 90 GLN H H 1 6.297 0.002 . . . . . . 87 Q H . 25375 1 244 . 1 1 90 90 GLN CA C 13 52.959 0.013 . . . . . . 87 Q CA . 25375 1 245 . 1 1 90 90 GLN N N 15 116.338 0.061 . . . . . . 87 Q N . 25375 1 246 . 1 1 91 91 GLY H H 1 9.054 0.004 . . . . . . 88 G H . 25375 1 247 . 1 1 91 91 GLY CA C 13 45.998 0.000 . . . . . . 88 G CA . 25375 1 248 . 1 1 91 91 GLY N N 15 113.459 0.055 . . . . . . 88 G N . 25375 1 249 . 1 1 92 92 PRO CA C 13 64.674 0.000 . . . . . . 89 P CA . 25375 1 250 . 1 1 93 93 LEU H H 1 7.786 0.002 . . . . . . 90 L H . 25375 1 251 . 1 1 93 93 LEU CA C 13 53.835 0.000 . . . . . . 90 L CA . 25375 1 252 . 1 1 93 93 LEU N N 15 123.351 0.035 . . . . . . 90 L N . 25375 1 253 . 1 1 94 94 PRO CA C 13 66.881 0.000 . . . . . . 91 P CA . 25375 1 254 . 1 1 95 95 ASN H H 1 8.486 0.000 . . . . . . 92 N H . 25375 1 255 . 1 1 95 95 ASN CA C 13 54.611 0.004 . . . . . . 92 N CA . 25375 1 256 . 1 1 95 95 ASN N N 15 106.979 0.039 . . . . . . 92 N N . 25375 1 257 . 1 1 96 96 THR H H 1 8.021 0.001 . . . . . . 93 T H . 25375 1 258 . 1 1 96 96 THR CA C 13 61.441 0.031 . . . . . . 93 T CA . 25375 1 259 . 1 1 96 96 THR N N 15 111.833 0.014 . . . . . . 93 T N . 25375 1 260 . 1 1 97 97 CYS H H 1 7.445 0.004 . . . . . . 94 C H . 25375 1 261 . 1 1 97 97 CYS CA C 13 64.741 0.005 . . . . . . 94 C CA . 25375 1 262 . 1 1 97 97 CYS N N 15 121.429 0.066 . . . . . . 94 C N . 25375 1 263 . 1 1 98 98 GLY H H 1 8.228 0.001 . . . . . . 95 G H . 25375 1 264 . 1 1 98 98 GLY CA C 13 48.322 0.015 . . . . . . 95 G CA . 25375 1 265 . 1 1 98 98 GLY N N 15 108.623 0.042 . . . . . . 95 G N . 25375 1 266 . 1 1 99 99 HIS H H 1 7.332 0.002 . . . . . . 96 H H . 25375 1 267 . 1 1 99 99 HIS CA C 13 57.650 0.005 . . . . . . 96 H CA . 25375 1 268 . 1 1 99 99 HIS N N 15 123.814 0.028 . . . . . . 96 H N . 25375 1 269 . 1 1 100 100 PHE H H 1 8.141 0.001 . . . . . . 97 F H . 25375 1 270 . 1 1 100 100 PHE CA C 13 62.741 0.000 . . . . . . 97 F CA . 25375 1 271 . 1 1 100 100 PHE N N 15 119.512 0.020 . . . . . . 97 F N . 25375 1 272 . 1 1 109 109 SER CA C 13 61.916 0.000 . . . . . . 106 S CA . 25375 1 273 . 1 1 110 110 ARG H H 1 9.348 0.004 . . . . . . 107 R H . 25375 1 274 . 1 1 110 110 ARG CA C 13 55.546 0.000 . . . . . . 107 R CA . 25375 1 275 . 1 1 110 110 ARG N N 15 123.445 0.038 . . . . . . 107 R N . 25375 1 276 . 1 1 111 111 GLY H H 1 7.182 0.001 . . . . . . 108 G H . 25375 1 277 . 1 1 111 111 GLY CA C 13 44.797 0.000 . . . . . . 108 G CA . 25375 1 278 . 1 1 111 111 GLY N N 15 102.766 0.111 . . . . . . 108 G N . 25375 1 279 . 1 1 115 115 LEU H H 1 8.370 0.007 . . . . . . 112 L H . 25375 1 280 . 1 1 115 115 LEU CA C 13 54.642 0.015 . . . . . . 112 L CA . 25375 1 281 . 1 1 115 115 LEU N N 15 124.783 0.167 . . . . . . 112 L N . 25375 1 282 . 1 1 116 116 ASN H H 1 7.891 0.001 . . . . . . 113 N H . 25375 1 283 . 1 1 116 116 ASN CA C 13 52.506 0.000 . . . . . . 113 N CA . 25375 1 284 . 1 1 116 116 ASN N N 15 114.371 0.124 . . . . . . 113 N N . 25375 1 285 . 1 1 117 117 ARG CA C 13 57.639 0.000 . . . . . . 114 R CA . 25375 1 286 . 1 1 118 118 VAL H H 1 8.790 0.004 . . . . . . 115 V H . 25375 1 287 . 1 1 118 118 VAL CA C 13 63.433 0.001 . . . . . . 115 V CA . 25375 1 288 . 1 1 118 118 VAL N N 15 121.671 0.045 . . . . . . 115 V N . 25375 1 289 . 1 1 119 119 MET H H 1 8.620 0.004 . . . . . . 116 M H . 25375 1 290 . 1 1 119 119 MET CA C 13 56.383 0.000 . . . . . . 116 M CA . 25375 1 291 . 1 1 119 119 MET N N 15 121.346 0.042 . . . . . . 116 M N . 25375 1 292 . 1 1 122 122 GLY H H 1 7.415 0.004 . . . . . . 119 G H . 25375 1 293 . 1 1 122 122 GLY CA C 13 46.285 0.024 . . . . . . 119 G CA . 25375 1 294 . 1 1 122 122 GLY N N 15 107.505 0.025 . . . . . . 119 G N . 25375 1 295 . 1 1 123 123 SER H H 1 7.915 0.002 . . . . . . 120 S H . 25375 1 296 . 1 1 123 123 SER CA C 13 58.643 0.000 . . . . . . 120 S CA . 25375 1 297 . 1 1 123 123 SER N N 15 116.342 0.118 . . . . . . 120 S N . 25375 1 298 . 1 1 126 126 CYS CA C 13 59.657 0.000 . . . . . . 123 C CA . 25375 1 299 . 1 1 127 127 ALA H H 1 7.811 0.002 . . . . . . 124 A H . 25375 1 300 . 1 1 127 127 ALA CA C 13 52.847 0.000 . . . . . . 124 A CA . 25375 1 301 . 1 1 127 127 ALA N N 15 126.870 0.028 . . . . . . 124 A N . 25375 1 302 . 1 1 128 128 GLN CA C 13 56.042 0.000 . . . . . . 125 Q CA . 25375 1 303 . 1 1 129 129 TYR H H 1 6.466 0.000 . . . . . . 126 Y H . 25375 1 304 . 1 1 129 129 TYR CA C 13 57.025 0.033 . . . . . . 126 Y CA . 25375 1 305 . 1 1 129 129 TYR N N 15 122.398 0.014 . . . . . . 126 Y N . 25375 1 306 . 1 1 130 130 TRP H H 1 6.501 0.004 . . . . . . 127 W H . 25375 1 307 . 1 1 130 130 TRP CA C 13 56.136 0.000 . . . . . . 127 W CA . 25375 1 308 . 1 1 130 130 TRP N N 15 120.503 0.096 . . . . . . 127 W N . 25375 1 309 . 1 1 137 137 GLU CA C 13 54.822 0.000 . . . . . . 134 E CA . 25375 1 310 . 1 1 138 138 MET H H 1 8.790 0.001 . . . . . . 135 M H . 25375 1 311 . 1 1 138 138 MET CA C 13 55.948 0.010 . . . . . . 135 M CA . 25375 1 312 . 1 1 138 138 MET N N 15 121.245 0.031 . . . . . . 135 M N . 25375 1 313 . 1 1 139 139 ILE H H 1 8.109 0.007 . . . . . . 136 I H . 25375 1 314 . 1 1 139 139 ILE CA C 13 60.656 0.004 . . . . . . 136 I CA . 25375 1 315 . 1 1 139 139 ILE N N 15 122.355 0.023 . . . . . . 136 I N . 25375 1 316 . 1 1 140 140 PHE H H 1 8.843 0.004 . . . . . . 137 F H . 25375 1 317 . 1 1 140 140 PHE CA C 13 57.325 0.004 . . . . . . 137 F CA . 25375 1 318 . 1 1 140 140 PHE N N 15 127.890 0.053 . . . . . . 137 F N . 25375 1 319 . 1 1 141 141 GLU H H 1 8.902 0.001 . . . . . . 138 E H . 25375 1 320 . 1 1 141 141 GLU CA C 13 59.669 0.031 . . . . . . 138 E CA . 25375 1 321 . 1 1 141 141 GLU N N 15 124.302 0.034 . . . . . . 138 E N . 25375 1 322 . 1 1 142 142 ASP H H 1 9.015 0.003 . . . . . . 139 D H . 25375 1 323 . 1 1 142 142 ASP CA C 13 56.491 0.014 . . . . . . 139 D CA . 25375 1 324 . 1 1 142 142 ASP N N 15 116.545 0.061 . . . . . . 139 D N . 25375 1 325 . 1 1 143 143 THR H H 1 7.402 0.000 . . . . . . 140 T H . 25375 1 326 . 1 1 143 143 THR CA C 13 61.120 0.028 . . . . . . 140 T CA . 25375 1 327 . 1 1 143 143 THR N N 15 108.177 0.035 . . . . . . 140 T N . 25375 1 328 . 1 1 144 144 ASN H H 1 7.907 0.003 . . . . . . 141 N H . 25375 1 329 . 1 1 144 144 ASN CA C 13 54.442 0.010 . . . . . . 141 N CA . 25375 1 330 . 1 1 144 144 ASN N N 15 121.083 0.025 . . . . . . 141 N N . 25375 1 331 . 1 1 145 145 LEU H H 1 7.361 0.002 . . . . . . 142 L H . 25375 1 332 . 1 1 145 145 LEU CA C 13 54.281 0.000 . . . . . . 142 L CA . 25375 1 333 . 1 1 145 145 LEU N N 15 117.340 0.001 . . . . . . 142 L N . 25375 1 334 . 1 1 148 148 THR CA C 13 62.123 0.000 . . . . . . 145 T CA . 25375 1 335 . 1 1 149 149 LEU H H 1 8.877 0.001 . . . . . . 146 L H . 25375 1 336 . 1 1 149 149 LEU CA C 13 56.034 0.020 . . . . . . 146 L CA . 25375 1 337 . 1 1 149 149 LEU N N 15 128.043 0.037 . . . . . . 146 L N . 25375 1 338 . 1 1 150 150 ILE H H 1 8.808 0.002 . . . . . . 147 I H . 25375 1 339 . 1 1 150 150 ILE CA C 13 61.910 0.121 . . . . . . 147 I CA . 25375 1 340 . 1 1 150 150 ILE N N 15 129.432 0.040 . . . . . . 147 I N . 25375 1 341 . 1 1 151 151 SER H H 1 7.725 0.001 . . . . . . 148 S H . 25375 1 342 . 1 1 151 151 SER CA C 13 58.458 0.017 . . . . . . 148 S CA . 25375 1 343 . 1 1 151 151 SER N N 15 111.295 0.109 . . . . . . 148 S N . 25375 1 344 . 1 1 152 152 GLU H H 1 8.517 0.020 . . . . . . 149 E H . 25375 1 345 . 1 1 152 152 GLU CA C 13 56.620 0.014 . . . . . . 149 E CA . 25375 1 346 . 1 1 152 152 GLU N N 15 120.169 0.187 . . . . . . 149 E N . 25375 1 347 . 1 1 153 153 ASP H H 1 8.834 0.004 . . . . . . 150 D H . 25375 1 348 . 1 1 153 153 ASP CA C 13 53.894 0.033 . . . . . . 150 D CA . 25375 1 349 . 1 1 153 153 ASP N N 15 126.909 0.034 . . . . . . 150 D N . 25375 1 350 . 1 1 154 154 ILE H H 1 8.418 0.000 . . . . . . 151 I H . 25375 1 351 . 1 1 154 154 ILE CA C 13 63.016 0.021 . . . . . . 151 I CA . 25375 1 352 . 1 1 154 154 ILE N N 15 127.013 0.036 . . . . . . 151 I N . 25375 1 353 . 1 1 155 155 LYS H H 1 8.123 0.001 . . . . . . 152 K H . 25375 1 354 . 1 1 155 155 LYS CA C 13 54.445 0.000 . . . . . . 152 K CA . 25375 1 355 . 1 1 155 155 LYS N N 15 128.492 0.017 . . . . . . 152 K N . 25375 1 356 . 1 1 157 157 TYR CA C 13 55.805 0.000 . . . . . . 154 Y CA . 25375 1 357 . 1 1 158 158 TYR H H 1 6.372 0.005 . . . . . . 155 Y H . 25375 1 358 . 1 1 158 158 TYR CA C 13 56.765 0.000 . . . . . . 155 Y CA . 25375 1 359 . 1 1 158 158 TYR N N 15 115.085 0.076 . . . . . . 155 Y N . 25375 1 360 . 1 1 166 166 GLU CA C 13 55.731 0.000 . . . . . . 163 E CA . 25375 1 361 . 1 1 167 167 ASN H H 1 8.076 0.000 . . . . . . 164 N H . 25375 1 362 . 1 1 167 167 ASN CA C 13 52.687 0.254 . . . . . . 164 N CA . 25375 1 363 . 1 1 167 167 ASN N N 15 124.170 0.078 . . . . . . 164 N N . 25375 1 364 . 1 1 168 168 LEU H H 1 8.212 0.001 . . . . . . 165 L H . 25375 1 365 . 1 1 168 168 LEU CA C 13 57.519 0.003 . . . . . . 165 L CA . 25375 1 366 . 1 1 168 168 LEU N N 15 125.941 0.023 . . . . . . 165 L N . 25375 1 367 . 1 1 169 169 THR H H 1 8.169 0.002 . . . . . . 166 T H . 25375 1 368 . 1 1 169 169 THR CA C 13 66.007 0.008 . . . . . . 166 T CA . 25375 1 369 . 1 1 169 169 THR N N 15 115.132 0.029 . . . . . . 166 T N . 25375 1 370 . 1 1 170 170 THR H H 1 6.965 0.003 . . . . . . 167 T H . 25375 1 371 . 1 1 170 170 THR CA C 13 62.391 0.026 . . . . . . 167 T CA . 25375 1 372 . 1 1 170 170 THR N N 15 109.388 0.039 . . . . . . 167 T N . 25375 1 373 . 1 1 171 171 GLN H H 1 8.306 0.000 . . . . . . 168 Q H . 25375 1 374 . 1 1 171 171 GLN CA C 13 58.677 0.024 . . . . . . 168 Q CA . 25375 1 375 . 1 1 171 171 GLN N N 15 116.715 0.030 . . . . . . 168 Q N . 25375 1 376 . 1 1 172 172 GLU H H 1 7.380 0.001 . . . . . . 169 E H . 25375 1 377 . 1 1 172 172 GLU CA C 13 56.945 0.029 . . . . . . 169 E CA . 25375 1 378 . 1 1 172 172 GLU N N 15 119.718 0.013 . . . . . . 169 E N . 25375 1 379 . 1 1 173 173 THR H H 1 8.402 0.001 . . . . . . 170 T H . 25375 1 380 . 1 1 173 173 THR CA C 13 60.977 0.000 . . . . . . 170 T CA . 25375 1 381 . 1 1 173 173 THR N N 15 113.975 0.042 . . . . . . 170 T N . 25375 1 382 . 1 1 176 176 ILE H H 1 8.579 0.007 . . . . . . 173 I H . 25375 1 383 . 1 1 176 176 ILE CA C 13 62.486 0.018 . . . . . . 173 I CA . 25375 1 384 . 1 1 176 176 ILE N N 15 115.325 0.034 . . . . . . 173 I N . 25375 1 385 . 1 1 177 177 LEU H H 1 8.581 0.009 . . . . . . 174 L H . 25375 1 386 . 1 1 177 177 LEU CA C 13 58.390 0.000 . . . . . . 174 L CA . 25375 1 387 . 1 1 177 177 LEU N N 15 119.646 0.080 . . . . . . 174 L N . 25375 1 388 . 1 1 183 183 THR H H 1 8.266 0.000 . . . . . . 180 T H . 25375 1 389 . 1 1 183 183 THR CA C 13 59.482 0.002 . . . . . . 180 T CA . 25375 1 390 . 1 1 183 183 THR N N 15 117.859 0.000 . . . . . . 180 T N . 25375 1 391 . 1 1 184 184 TRP H H 1 6.917 0.000 . . . . . . 181 W H . 25375 1 392 . 1 1 184 184 TRP CA C 13 60.898 0.000 . . . . . . 181 W CA . 25375 1 393 . 1 1 184 184 TRP N N 15 121.441 0.005 . . . . . . 181 W N . 25375 1 394 . 1 1 187 187 PHE CA C 13 61.589 0.000 . . . . . . 184 F CA . 25375 1 395 . 1 1 188 188 GLY H H 1 8.030 0.000 . . . . . . 185 G H . 25375 1 396 . 1 1 188 188 GLY CA C 13 44.576 0.007 . . . . . . 185 G CA . 25375 1 397 . 1 1 188 188 GLY N N 15 107.881 0.053 . . . . . . 185 G N . 25375 1 398 . 1 1 189 189 VAL H H 1 8.313 0.001 . . . . . . 186 V H . 25375 1 399 . 1 1 189 189 VAL CA C 13 58.999 0.000 . . . . . . 186 V CA . 25375 1 400 . 1 1 189 189 VAL N N 15 113.903 0.020 . . . . . . 186 V N . 25375 1 401 . 1 1 193 193 PRO CA C 13 56.567 0.000 . . . . . . 190 P CA . 25375 1 402 . 1 1 194 194 ALA H H 1 8.492 0.004 . . . . . . 191 A H . 25375 1 403 . 1 1 194 194 ALA CA C 13 53.767 0.000 . . . . . . 191 A CA . 25375 1 404 . 1 1 194 194 ALA N N 15 125.537 0.050 . . . . . . 191 A N . 25375 1 405 . 1 1 195 195 SER H H 1 8.134 0.002 . . . . . . 192 S H . 25375 1 406 . 1 1 195 195 SER CA C 13 59.451 0.000 . . . . . . 192 S CA . 25375 1 407 . 1 1 195 195 SER N N 15 114.434 0.048 . . . . . . 192 S N . 25375 1 408 . 1 1 199 199 PHE H H 1 8.289 0.205 . . . . . . 196 F H . 25375 1 409 . 1 1 199 199 PHE CA C 13 55.326 0.005 . . . . . . 196 F CA . 25375 1 410 . 1 1 199 199 PHE N N 15 119.757 6.153 . . . . . . 196 F N . 25375 1 411 . 1 1 200 200 LEU H H 1 7.917 0.002 . . . . . . 197 L H . 25375 1 412 . 1 1 200 200 LEU CA C 13 55.729 0.025 . . . . . . 197 L CA . 25375 1 413 . 1 1 200 200 LEU N N 15 122.201 0.013 . . . . . . 197 L N . 25375 1 414 . 1 1 201 201 PHE H H 1 8.176 0.001 . . . . . . 198 F H . 25375 1 415 . 1 1 201 201 PHE CA C 13 55.060 0.000 . . . . . . 198 F CA . 25375 1 416 . 1 1 201 201 PHE N N 15 122.785 0.028 . . . . . . 198 F N . 25375 1 417 . 1 1 202 202 LYS H H 1 7.396 0.000 . . . . . . 199 K H . 25375 1 418 . 1 1 202 202 LYS N N 15 112.867 0.000 . . . . . . 199 K N . 25375 1 419 . 1 1 203 203 VAL CA C 13 66.568 0.000 . . . . . . 200 V CA . 25375 1 420 . 1 1 204 204 ARG H H 1 8.362 0.002 . . . . . . 201 R H . 25375 1 421 . 1 1 204 204 ARG CA C 13 60.802 0.051 . . . . . . 201 R CA . 25375 1 422 . 1 1 204 204 ARG N N 15 120.594 0.059 . . . . . . 201 R N . 25375 1 423 . 1 1 205 205 GLU H H 1 8.470 0.025 . . . . . . 202 E H . 25375 1 424 . 1 1 205 205 GLU CA C 13 59.148 0.007 . . . . . . 202 E CA . 25375 1 425 . 1 1 205 205 GLU N N 15 120.547 0.126 . . . . . . 202 E N . 25375 1 426 . 1 1 206 206 SER H H 1 7.297 0.003 . . . . . . 203 S H . 25375 1 427 . 1 1 206 206 SER CA C 13 60.968 0.010 . . . . . . 203 S CA . 25375 1 428 . 1 1 206 206 SER N N 15 112.538 0.086 . . . . . . 203 S N . 25375 1 429 . 1 1 207 207 GLY H H 1 7.569 0.000 . . . . . . 204 G H . 25375 1 430 . 1 1 207 207 GLY CA C 13 46.804 0.009 . . . . . . 204 G CA . 25375 1 431 . 1 1 207 207 GLY N N 15 110.214 0.035 . . . . . . 204 G N . 25375 1 432 . 1 1 208 208 SER H H 1 7.807 0.001 . . . . . . 205 S H . 25375 1 433 . 1 1 208 208 SER CA C 13 63.728 0.031 . . . . . . 205 S CA . 25375 1 434 . 1 1 208 208 SER N N 15 114.279 0.060 . . . . . . 205 S N . 25375 1 435 . 1 1 209 209 LEU H H 1 8.209 0.002 . . . . . . 206 L H . 25375 1 436 . 1 1 209 209 LEU CA C 13 54.478 0.042 . . . . . . 206 L CA . 25375 1 437 . 1 1 209 209 LEU N N 15 116.508 0.031 . . . . . . 206 L N . 25375 1 438 . 1 1 210 210 SER H H 1 7.226 0.003 . . . . . . 207 S H . 25375 1 439 . 1 1 210 210 SER CA C 13 57.537 0.000 . . . . . . 207 S CA . 25375 1 440 . 1 1 210 210 SER N N 15 115.997 0.062 . . . . . . 207 S N . 25375 1 441 . 1 1 211 211 PRO CA C 13 65.130 0.000 . . . . . . 208 P CA . 25375 1 442 . 1 1 212 212 GLU H H 1 8.114 0.001 . . . . . . 209 E H . 25375 1 443 . 1 1 212 212 GLU CA C 13 58.158 0.018 . . . . . . 209 E CA . 25375 1 444 . 1 1 212 212 GLU N N 15 117.880 0.018 . . . . . . 209 E N . 25375 1 445 . 1 1 213 213 HIS H H 1 7.393 0.003 . . . . . . 210 H H . 25375 1 446 . 1 1 213 213 HIS CA C 13 54.740 0.009 . . . . . . 210 H CA . 25375 1 447 . 1 1 213 213 HIS N N 15 119.002 0.004 . . . . . . 210 H N . 25375 1 448 . 1 1 214 214 GLY H H 1 7.223 0.001 . . . . . . 211 G H . 25375 1 449 . 1 1 214 214 GLY CA C 13 45.181 0.000 . . . . . . 211 G CA . 25375 1 450 . 1 1 214 214 GLY N N 15 104.606 0.042 . . . . . . 211 G N . 25375 1 451 . 1 1 216 216 VAL H H 1 8.845 0.004 . . . . . . 213 V H . 25375 1 452 . 1 1 216 216 VAL CA C 13 62.183 0.028 . . . . . . 213 V CA . 25375 1 453 . 1 1 216 216 VAL N N 15 126.027 0.009 . . . . . . 213 V N . 25375 1 454 . 1 1 217 217 VAL H H 1 7.571 0.002 . . . . . . 214 V H . 25375 1 455 . 1 1 217 217 VAL CA C 13 62.016 0.000 . . . . . . 214 V CA . 25375 1 456 . 1 1 217 217 VAL N N 15 126.419 0.053 . . . . . . 214 V N . 25375 1 457 . 1 1 218 218 VAL H H 1 9.536 0.000 . . . . . . 215 V H . 25375 1 458 . 1 1 218 218 VAL N N 15 129.502 0.000 . . . . . . 215 V N . 25375 1 459 . 1 1 220 220 CYS CA C 13 57.475 0.000 . . . . . . 217 C CA . 25375 1 460 . 1 1 221 221 SER H H 1 6.881 0.001 . . . . . . 218 S H . 25375 1 461 . 1 1 221 221 SER CA C 13 58.745 0.010 . . . . . . 218 S CA . 25375 1 462 . 1 1 221 221 SER N N 15 107.817 0.064 . . . . . . 218 S N . 25375 1 463 . 1 1 222 222 ALA H H 1 8.227 0.002 . . . . . . 219 A H . 25375 1 464 . 1 1 222 222 ALA CA C 13 55.246 0.000 . . . . . . 219 A CA . 25375 1 465 . 1 1 222 222 ALA N N 15 119.957 0.064 . . . . . . 219 A N . 25375 1 466 . 1 1 223 223 GLY CA C 13 47.625 0.000 . . . . . . 220 G CA . 25375 1 467 . 1 1 224 224 ILE H H 1 7.633 0.021 . . . . . . 221 I H . 25375 1 468 . 1 1 224 224 ILE CA C 13 59.389 0.064 . . . . . . 221 I CA . 25375 1 469 . 1 1 224 224 ILE N N 15 111.470 0.110 . . . . . . 221 I N . 25375 1 470 . 1 1 227 227 SER CA C 13 64.897 0.000 . . . . . . 224 S CA . 25375 1 471 . 1 1 228 228 GLY H H 1 6.249 0.004 . . . . . . 225 G H . 25375 1 472 . 1 1 228 228 GLY CA C 13 48.455 0.000 . . . . . . 225 G CA . 25375 1 473 . 1 1 228 228 GLY N N 15 104.773 0.084 . . . . . . 225 G N . 25375 1 474 . 1 1 229 229 THR CA C 13 64.680 0.000 . . . . . . 226 T CA . 25375 1 475 . 1 1 230 230 PHE H H 1 7.470 0.002 . . . . . . 227 F H . 25375 1 476 . 1 1 230 230 PHE CA C 13 62.882 0.000 . . . . . . 227 F CA . 25375 1 477 . 1 1 230 230 PHE N N 15 120.169 0.008 . . . . . . 227 F N . 25375 1 478 . 1 1 231 231 CYS CA C 13 63.749 0.000 . . . . . . 228 C CA . 25375 1 479 . 1 1 232 232 LEU H H 1 8.404 0.006 . . . . . . 229 L H . 25375 1 480 . 1 1 232 232 LEU CA C 13 58.845 0.088 . . . . . . 229 L CA . 25375 1 481 . 1 1 232 232 LEU N N 15 121.656 0.013 . . . . . . 229 L N . 25375 1 482 . 1 1 233 233 ALA H H 1 8.145 0.098 . . . . . . 230 A H . 25375 1 483 . 1 1 233 233 ALA CA C 13 55.252 0.000 . . . . . . 230 A CA . 25375 1 484 . 1 1 233 233 ALA N N 15 119.394 0.125 . . . . . . 230 A N . 25375 1 485 . 1 1 234 234 ASP H H 1 7.439 0.002 . . . . . . 231 D H . 25375 1 486 . 1 1 234 234 ASP CA C 13 59.421 0.000 . . . . . . 231 D CA . 25375 1 487 . 1 1 234 234 ASP N N 15 114.552 0.017 . . . . . . 231 D N . 25375 1 488 . 1 1 236 236 CYS H H 1 8.383 0.002 . . . . . . 233 C H . 25375 1 489 . 1 1 236 236 CYS CA C 13 66.618 0.101 . . . . . . 233 C CA . 25375 1 490 . 1 1 236 236 CYS N N 15 118.346 0.003 . . . . . . 233 C N . 25375 1 491 . 1 1 237 237 LEU H H 1 7.796 0.005 . . . . . . 234 L H . 25375 1 492 . 1 1 237 237 LEU CA C 13 58.842 0.001 . . . . . . 234 L CA . 25375 1 493 . 1 1 237 237 LEU N N 15 117.962 0.083 . . . . . . 234 L N . 25375 1 494 . 1 1 238 238 LEU H H 1 7.822 0.003 . . . . . . 235 L H . 25375 1 495 . 1 1 238 238 LEU CA C 13 58.770 0.056 . . . . . . 235 L CA . 25375 1 496 . 1 1 238 238 LEU N N 15 117.858 0.050 . . . . . . 235 L N . 25375 1 497 . 1 1 239 239 LEU H H 1 7.858 0.002 . . . . . . 236 L H . 25375 1 498 . 1 1 239 239 LEU CA C 13 58.691 0.024 . . . . . . 236 L CA . 25375 1 499 . 1 1 239 239 LEU N N 15 122.748 0.045 . . . . . . 236 L N . 25375 1 500 . 1 1 240 240 MET H H 1 7.817 0.001 . . . . . . 237 M H . 25375 1 501 . 1 1 240 240 MET CA C 13 59.859 0.004 . . . . . . 237 M CA . 25375 1 502 . 1 1 240 240 MET N N 15 117.036 0.092 . . . . . . 237 M N . 25375 1 503 . 1 1 241 241 ASP H H 1 7.172 0.002 . . . . . . 238 D H . 25375 1 504 . 1 1 241 241 ASP CA C 13 56.679 0.075 . . . . . . 238 D CA . 25375 1 505 . 1 1 241 241 ASP N N 15 117.009 0.012 . . . . . . 238 D N . 25375 1 506 . 1 1 242 242 LYS H H 1 7.858 0.001 . . . . . . 239 K H . 25375 1 507 . 1 1 242 242 LYS CA C 13 58.678 0.028 . . . . . . 239 K CA . 25375 1 508 . 1 1 242 242 LYS N N 15 117.449 0.035 . . . . . . 239 K N . 25375 1 509 . 1 1 243 243 ARG H H 1 7.883 0.001 . . . . . . 240 R H . 25375 1 510 . 1 1 243 243 ARG CA C 13 57.270 0.009 . . . . . . 240 R CA . 25375 1 511 . 1 1 243 243 ARG N N 15 116.890 0.027 . . . . . . 240 R N . 25375 1 512 . 1 1 244 244 LYS H H 1 7.941 0.001 . . . . . . 241 K H . 25375 1 513 . 1 1 244 244 LYS CA C 13 57.652 0.000 . . . . . . 241 K CA . 25375 1 514 . 1 1 244 244 LYS N N 15 118.551 0.045 . . . . . . 241 K N . 25375 1 515 . 1 1 246 246 PRO CA C 13 65.632 0.000 . . . . . . 243 P CA . 25375 1 516 . 1 1 247 247 SER H H 1 8.044 0.000 . . . . . . 244 S H . 25375 1 517 . 1 1 247 247 SER CA C 13 60.897 0.062 . . . . . . 244 S CA . 25375 1 518 . 1 1 247 247 SER N N 15 112.830 0.068 . . . . . . 244 S N . 25375 1 519 . 1 1 248 248 SER H H 1 7.607 0.000 . . . . . . 245 S H . 25375 1 520 . 1 1 248 248 SER CA C 13 59.672 0.019 . . . . . . 245 S CA . 25375 1 521 . 1 1 248 248 SER N N 15 115.154 0.050 . . . . . . 245 S N . 25375 1 522 . 1 1 249 249 VAL H H 1 7.182 0.001 . . . . . . 246 V H . 25375 1 523 . 1 1 249 249 VAL CA C 13 64.219 0.004 . . . . . . 246 V CA . 25375 1 524 . 1 1 249 249 VAL N N 15 123.523 0.016 . . . . . . 246 V N . 25375 1 525 . 1 1 250 250 ASP H H 1 8.331 0.002 . . . . . . 247 D H . 25375 1 526 . 1 1 250 250 ASP CA C 13 52.505 0.033 . . . . . . 247 D CA . 25375 1 527 . 1 1 250 250 ASP N N 15 129.657 0.035 . . . . . . 247 D N . 25375 1 528 . 1 1 251 251 ILE H H 1 8.408 0.002 . . . . . . 248 I H . 25375 1 529 . 1 1 251 251 ILE CA C 13 66.473 0.040 . . . . . . 248 I CA . 25375 1 530 . 1 1 251 251 ILE N N 15 126.308 0.018 . . . . . . 248 I N . 25375 1 531 . 1 1 252 252 LYS H H 1 7.772 0.002 . . . . . . 249 K H . 25375 1 532 . 1 1 252 252 LYS CA C 13 60.956 0.069 . . . . . . 249 K CA . 25375 1 533 . 1 1 252 252 LYS N N 15 117.452 0.045 . . . . . . 249 K N . 25375 1 534 . 1 1 253 253 LYS H H 1 7.112 0.001 . . . . . . 250 K H . 25375 1 535 . 1 1 253 253 LYS CA C 13 59.965 0.006 . . . . . . 250 K CA . 25375 1 536 . 1 1 253 253 LYS N N 15 117.593 0.022 . . . . . . 250 K N . 25375 1 537 . 1 1 254 254 VAL H H 1 8.092 0.001 . . . . . . 251 V H . 25375 1 538 . 1 1 254 254 VAL CA C 13 67.135 0.084 . . . . . . 251 V CA . 25375 1 539 . 1 1 254 254 VAL N N 15 121.817 0.039 . . . . . . 251 V N . 25375 1 540 . 1 1 255 255 LEU H H 1 8.338 0.004 . . . . . . 252 L H . 25375 1 541 . 1 1 255 255 LEU CA C 13 58.904 0.102 . . . . . . 252 L CA . 25375 1 542 . 1 1 255 255 LEU N N 15 120.802 0.027 . . . . . . 252 L N . 25375 1 543 . 1 1 256 256 LEU H H 1 8.080 0.004 . . . . . . 253 L H . 25375 1 544 . 1 1 256 256 LEU CA C 13 58.706 0.000 . . . . . . 253 L CA . 25375 1 545 . 1 1 256 256 LEU N N 15 119.860 0.056 . . . . . . 253 L N . 25375 1 546 . 1 1 258 258 MET H H 1 8.702 0.004 . . . . . . 255 M H . 25375 1 547 . 1 1 258 258 MET CA C 13 61.490 0.079 . . . . . . 255 M CA . 25375 1 548 . 1 1 258 258 MET N N 15 119.161 0.068 . . . . . . 255 M N . 25375 1 549 . 1 1 259 259 ARG H H 1 8.475 0.002 . . . . . . 256 R H . 25375 1 550 . 1 1 259 259 ARG CA C 13 58.735 0.051 . . . . . . 256 R CA . 25375 1 551 . 1 1 259 259 ARG N N 15 117.301 0.060 . . . . . . 256 R N . 25375 1 552 . 1 1 260 260 LYS H H 1 7.592 0.002 . . . . . . 257 K H . 25375 1 553 . 1 1 260 260 LYS CA C 13 59.684 0.018 . . . . . . 257 K CA . 25375 1 554 . 1 1 260 260 LYS N N 15 119.266 0.036 . . . . . . 257 K N . 25375 1 555 . 1 1 261 261 PHE H H 1 8.155 0.002 . . . . . . 258 F H . 25375 1 556 . 1 1 261 261 PHE CA C 13 60.216 0.048 . . . . . . 258 F CA . 25375 1 557 . 1 1 261 261 PHE N N 15 112.721 0.047 . . . . . . 258 F N . 25375 1 558 . 1 1 262 262 ARG H H 1 7.352 0.000 . . . . . . 259 R H . 25375 1 559 . 1 1 262 262 ARG CA C 13 57.498 0.030 . . . . . . 259 R CA . 25375 1 560 . 1 1 262 262 ARG N N 15 120.653 0.054 . . . . . . 259 R N . 25375 1 561 . 1 1 263 263 MET H H 1 8.142 0.000 . . . . . . 260 M H . 25375 1 562 . 1 1 263 263 MET CA C 13 55.874 0.009 . . . . . . 260 M CA . 25375 1 563 . 1 1 263 263 MET N N 15 121.616 0.055 . . . . . . 260 M N . 25375 1 564 . 1 1 264 264 GLY H H 1 8.703 0.003 . . . . . . 261 G H . 25375 1 565 . 1 1 264 264 GLY CA C 13 47.523 0.007 . . . . . . 261 G CA . 25375 1 566 . 1 1 264 264 GLY N N 15 100.751 0.013 . . . . . . 261 G N . 25375 1 567 . 1 1 265 265 LEU H H 1 6.306 0.001 . . . . . . 262 L H . 25375 1 568 . 1 1 265 265 LEU CA C 13 56.264 0.005 . . . . . . 262 L CA . 25375 1 569 . 1 1 265 265 LEU N N 15 115.084 0.023 . . . . . . 262 L N . 25375 1 570 . 1 1 266 266 ILE H H 1 8.253 0.003 . . . . . . 263 I H . 25375 1 571 . 1 1 266 266 ILE CA C 13 68.335 0.003 . . . . . . 263 I CA . 25375 1 572 . 1 1 266 266 ILE N N 15 116.171 0.034 . . . . . . 263 I N . 25375 1 573 . 1 1 267 267 GLN H H 1 8.707 0.003 . . . . . . 264 Q H . 25375 1 574 . 1 1 267 267 GLN CA C 13 57.580 0.000 . . . . . . 264 Q CA . 25375 1 575 . 1 1 267 267 GLN N N 15 126.739 0.016 . . . . . . 264 Q N . 25375 1 576 . 1 1 268 268 THR CA C 13 58.749 0.000 . . . . . . 265 T CA . 25375 1 577 . 1 1 269 269 ALA H H 1 8.549 0.000 . . . . . . 266 A H . 25375 1 578 . 1 1 269 269 ALA CA C 13 55.049 0.009 . . . . . . 266 A CA . 25375 1 579 . 1 1 269 269 ALA N N 15 123.721 0.037 . . . . . . 266 A N . 25375 1 580 . 1 1 270 270 ASP H H 1 7.697 0.001 . . . . . . 267 D H . 25375 1 581 . 1 1 270 270 ASP CA C 13 57.312 0.000 . . . . . . 267 D CA . 25375 1 582 . 1 1 270 270 ASP N N 15 116.768 0.041 . . . . . . 267 D N . 25375 1 583 . 1 1 271 271 GLN H H 1 7.719 0.000 . . . . . . 268 Q H . 25375 1 584 . 1 1 271 271 GLN CA C 13 59.949 0.000 . . . . . . 268 Q CA . 25375 1 585 . 1 1 271 271 GLN N N 15 120.075 0.030 . . . . . . 268 Q N . 25375 1 586 . 1 1 272 272 LEU H H 1 7.536 0.004 . . . . . . 269 L H . 25375 1 587 . 1 1 272 272 LEU CA C 13 59.127 0.019 . . . . . . 269 L CA . 25375 1 588 . 1 1 272 272 LEU N N 15 123.429 0.083 . . . . . . 269 L N . 25375 1 589 . 1 1 273 273 ARG H H 1 7.851 0.002 . . . . . . 270 R H . 25375 1 590 . 1 1 273 273 ARG CA C 13 60.187 0.038 . . . . . . 270 R CA . 25375 1 591 . 1 1 273 273 ARG N N 15 121.082 0.012 . . . . . . 270 R N . 25375 1 592 . 1 1 274 274 PHE H H 1 8.242 0.003 . . . . . . 271 F H . 25375 1 593 . 1 1 274 274 PHE CA C 13 62.630 0.041 . . . . . . 271 F CA . 25375 1 594 . 1 1 274 274 PHE N N 15 117.935 0.025 . . . . . . 271 F N . 25375 1 595 . 1 1 275 275 SER H H 1 8.024 0.002 . . . . . . 272 S H . 25375 1 596 . 1 1 275 275 SER CA C 13 64.717 0.000 . . . . . . 272 S CA . 25375 1 597 . 1 1 275 275 SER N N 15 116.351 0.118 . . . . . . 272 S N . 25375 1 598 . 1 1 276 276 TYR H H 1 7.822 0.000 . . . . . . 273 Y H . 25375 1 599 . 1 1 276 276 TYR CA C 13 58.569 0.000 . . . . . . 273 Y CA . 25375 1 600 . 1 1 276 276 TYR N N 15 120.989 0.000 . . . . . . 273 Y N . 25375 1 601 . 1 1 277 277 LEU H H 1 8.374 0.003 . . . . . . 274 L H . 25375 1 602 . 1 1 277 277 LEU CA C 13 58.550 0.019 . . . . . . 274 L CA . 25375 1 603 . 1 1 277 277 LEU N N 15 119.460 0.034 . . . . . . 274 L N . 25375 1 604 . 1 1 278 278 ALA H H 1 8.478 0.004 . . . . . . 275 A H . 25375 1 605 . 1 1 278 278 ALA CA C 13 55.562 0.000 . . . . . . 275 A CA . 25375 1 606 . 1 1 278 278 ALA N N 15 119.551 0.091 . . . . . . 275 A N . 25375 1 607 . 1 1 279 279 VAL CA C 13 67.135 0.000 . . . . . . 276 V CA . 25375 1 608 . 1 1 280 280 ILE H H 1 8.328 0.003 . . . . . . 277 I H . 25375 1 609 . 1 1 280 280 ILE CA C 13 66.848 0.000 . . . . . . 277 I CA . 25375 1 610 . 1 1 280 280 ILE N N 15 120.649 0.032 . . . . . . 277 I N . 25375 1 611 . 1 1 281 281 GLU CA C 13 59.419 0.000 . . . . . . 278 E CA . 25375 1 612 . 1 1 282 282 GLY H H 1 8.676 0.003 . . . . . . 279 G H . 25375 1 613 . 1 1 282 282 GLY CA C 13 48.421 0.036 . . . . . . 279 G CA . 25375 1 614 . 1 1 282 282 GLY N N 15 108.693 0.067 . . . . . . 279 G N . 25375 1 615 . 1 1 283 283 ALA H H 1 8.491 0.000 . . . . . . 280 A H . 25375 1 616 . 1 1 283 283 ALA CA C 13 55.470 0.007 . . . . . . 280 A CA . 25375 1 617 . 1 1 283 283 ALA N N 15 124.631 0.051 . . . . . . 280 A N . 25375 1 618 . 1 1 284 284 LYS H H 1 7.549 0.004 . . . . . . 281 K H . 25375 1 619 . 1 1 284 284 LYS CA C 13 60.236 0.011 . . . . . . 281 K CA . 25375 1 620 . 1 1 284 284 LYS N N 15 116.119 0.047 . . . . . . 281 K N . 25375 1 621 . 1 1 285 285 PHE H H 1 7.445 0.003 . . . . . . 282 F H . 25375 1 622 . 1 1 285 285 PHE CA C 13 60.400 0.000 . . . . . . 282 F CA . 25375 1 623 . 1 1 285 285 PHE N N 15 117.804 0.025 . . . . . . 282 F N . 25375 1 624 . 1 1 286 286 ILE CA C 13 63.647 0.000 . . . . . . 283 I CA . 25375 1 625 . 1 1 287 287 MET H H 1 7.951 0.008 . . . . . . 284 M H . 25375 1 626 . 1 1 287 287 MET CA C 13 56.672 0.014 . . . . . . 284 M CA . 25375 1 627 . 1 1 287 287 MET N N 15 118.062 0.025 . . . . . . 284 M N . 25375 1 628 . 1 1 288 288 GLY H H 1 7.285 0.002 . . . . . . 285 G H . 25375 1 629 . 1 1 288 288 GLY CA C 13 46.362 0.001 . . . . . . 285 G CA . 25375 1 630 . 1 1 288 288 GLY N N 15 106.727 0.001 . . . . . . 285 G N . 25375 1 631 . 1 1 289 289 ASP H H 1 7.777 0.009 . . . . . . 286 D H . 25375 1 632 . 1 1 289 289 ASP CA C 13 53.806 0.001 . . . . . . 286 D CA . 25375 1 633 . 1 1 289 289 ASP N N 15 120.951 0.042 . . . . . . 286 D N . 25375 1 634 . 1 1 290 290 SER H H 1 8.119 0.002 . . . . . . 287 S H . 25375 1 635 . 1 1 290 290 SER CA C 13 60.756 0.028 . . . . . . 287 S CA . 25375 1 636 . 1 1 290 290 SER N N 15 118.962 0.063 . . . . . . 287 S N . 25375 1 637 . 1 1 291 291 SER H H 1 8.342 0.000 . . . . . . 288 S H . 25375 1 638 . 1 1 291 291 SER CA C 13 60.811 0.000 . . . . . . 288 S CA . 25375 1 639 . 1 1 291 291 SER N N 15 118.602 0.072 . . . . . . 288 S N . 25375 1 640 . 1 1 292 292 VAL CA C 13 63.855 0.000 . . . . . . 289 V CA . 25375 1 641 . 1 1 293 293 GLN H H 1 8.319 0.001 . . . . . . 290 Q H . 25375 1 642 . 1 1 293 293 GLN CA C 13 56.003 0.000 . . . . . . 290 Q CA . 25375 1 643 . 1 1 293 293 GLN N N 15 119.537 0.025 . . . . . . 290 Q N . 25375 1 644 . 1 1 296 296 TRP CA C 13 58.430 0.000 . . . . . . 293 W CA . 25375 1 645 . 1 1 297 297 LYS H H 1 8.413 0.001 . . . . . . 294 K H . 25375 1 646 . 1 1 297 297 LYS CA C 13 57.713 0.046 . . . . . . 294 K CA . 25375 1 647 . 1 1 297 297 LYS N N 15 116.883 0.032 . . . . . . 294 K N . 25375 1 648 . 1 1 298 298 GLU H H 1 8.005 0.007 . . . . . . 295 E H . 25375 1 649 . 1 1 298 298 GLU CA C 13 57.761 0.009 . . . . . . 295 E CA . 25375 1 650 . 1 1 298 298 GLU N N 15 121.094 0.049 . . . . . . 295 E N . 25375 1 651 . 1 1 299 299 LEU H H 1 7.924 0.010 . . . . . . 296 L H . 25375 1 652 . 1 1 299 299 LEU CA C 13 55.958 0.000 . . . . . . 296 L CA . 25375 1 653 . 1 1 299 299 LEU N N 15 122.409 0.082 . . . . . . 296 L N . 25375 1 654 . 1 1 300 300 SER CA C 13 59.398 0.000 . . . . . . 297 S CA . 25375 1 655 . 1 1 301 301 HIS H H 1 8.400 0.002 . . . . . . 298 H H . 25375 1 656 . 1 1 301 301 HIS CA C 13 57.285 0.000 . . . . . . 298 H CA . 25375 1 657 . 1 1 301 301 HIS N N 15 122.456 0.137 . . . . . . 298 H N . 25375 1 658 . 1 1 303 303 ASP CA C 13 55.297 0.000 . . . . . . 300 D CA . 25375 1 659 . 1 1 304 304 LEU H H 1 8.001 0.003 . . . . . . 301 L H . 25375 1 660 . 1 1 304 304 LEU CA C 13 55.810 0.000 . . . . . . 301 L CA . 25375 1 661 . 1 1 304 304 LEU N N 15 122.527 0.045 . . . . . . 301 L N . 25375 1 662 . 1 1 305 305 GLU H H 1 7.900 0.002 . . . . . . 302 E H . 25375 1 663 . 1 1 305 305 GLU CA C 13 54.230 0.000 . . . . . . 302 E CA . 25375 1 664 . 1 1 305 305 GLU N N 15 120.741 0.011 . . . . . . 302 E N . 25375 1 665 . 1 1 306 306 PRO CA C 13 58.759 0.000 . . . . . . 303 P CA . 25375 1 666 . 1 1 307 307 HIS H H 1 7.917 0.003 . . . . . . 304 H H . 25375 1 667 . 1 1 307 307 HIS CA C 13 57.505 0.000 . . . . . . 304 H CA . 25375 1 668 . 1 1 307 307 HIS N N 15 118.088 0.035 . . . . . . 304 H N . 25375 1 stop_ save_